# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '- bromo compound.cif' #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Mar 09 13:41:41 2011' _audit_creation_method 'PLATON option' _audit_update_record ; ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence 'Richard Layfield' _publ_contact_author_address # address of author for correspondence ; ; _publ_contact_author_email Richard.Layfield@manchester.ac.uk _publ_contact_author_fax ? _publ_contact_author_phone ? # Publication choise FI, CI or EI for Inorganic # FM, CM or EM for Metal-organic # FO, CO or EO for Organic _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission ? Please consider this CIF submission for publication as a Regular Structural Paper in Acta Crystallographica C. ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ; _journal_techeditor_code ? _journal_techeditor_notes ; ; _journal_coden_ASTM ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ; _publ_section_title_footnote ; ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address # author name S.Sulway ; # author related footnote ; ; # Address of this author ; R.Layfield '' '' M.Bodensteiner '' '' S.Scheuermayer '' '' M.Scheer '' '' M.Zabel '' '' #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; The structure was solved by direct methods (SIR-97) and refined by full-matrix anisotropic least squares (SHELXL97). The H-atoms were calculated geometrically and a riding model was used during refinement process. For disordered positions ISOR restraints were applied. ; # Insert blank lines between references _publ_section_references ; Altomare, A.; Burla, M. C.; Camalli, M.; Cascarano, G. L.; Giacovazzo, C.; Guagliardi, A.; Moliterni, A. G. G.; Polidori, G.; Spagna, R. (1999) J. Appl. Cryst. 32, 115-119. Cosier, J.; Glazer, A.M. (1986) J. Appl. Cryst., 19, 105-107. Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. Sheldrick, G. M. (2008) Acta Cryst., A64, 112-122. Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. ; _publ_section_acknowledgements ; ; _publ_section_figure_captions ; View of the title compound with the atom numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 50% probability level. ; #===END # Attachment '- chloro compound.cif' data_oral76 _database_code_depnum_ccdc_archive 'CCDC 816705' #TrackingRef '- chloro compound.cif' _audit_creation_date 2010-09-05T01:35:44-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C120 H192 Cl4 Li8 N44 Si16 Sn8, 8(C7 H8)' _chemical_formula_sum 'C176 H256 Cl4 Li8 N44 Si16 Sn8' _chemical_formula_weight 4584.65 # 4582.32 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 18.3637(6) _cell_length_b 21.5801(6) _cell_length_c 30.8330(7) _cell_angle_alpha 93.165(2) _cell_angle_beta 98.775(2) _cell_angle_gamma 112.991(3) _cell_volume 11027.7(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 17163 _cell_measurement_theta_min 2.6057 _cell_measurement_theta_max 28.5164 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 1.38 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4672 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.081 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET) (compiled Jan 8 2009,16:24:04) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.7681 _exptl_absorpt_correction_T_max 1 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector_area_resol_mean 8.3367 _diffrn_orient_matrix_ub_11 -0.0370479086 _diffrn_orient_matrix_ub_12 -0.0085050017 _diffrn_orient_matrix_ub_13 0.0073954881 _diffrn_orient_matrix_ub_21 -0.002958078 _diffrn_orient_matrix_ub_22 0.0295645573 _diffrn_orient_matrix_ub_23 -0.0075191304 _diffrn_orient_matrix_ub_31 -0.0210201587 _diffrn_orient_matrix_ub_32 -0.0186989481 _diffrn_orient_matrix_ub_33 -0.0209875063 _diffrn_measurement_device_type ; Goniometer KM4/Xcalibur, detector: Sapphire2 (large Be window) ; _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0451 _diffrn_reflns_av_unetI/netI 0.1112 _diffrn_reflns_number 54522 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 2.93 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.971 _diffrn_measured_fraction_theta_max 0.971 _reflns_number_total 37848 _reflns_number_gt 23318 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET) (compiled Jan 8 2009,16:24:04) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET) (compiled Jan 8 2009,16:24:04) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET) (compiled Jan 8 2009,16:24:04) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # 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^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 37848 _refine_ls_number_parameters 2361 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0851 _refine_ls_R_factor_gt 0.0443 _refine_ls_wR_factor_ref 0.0944 _refine_ls_wR_factor_gt 0.0856 _refine_ls_goodness_of_fit_ref 0.971 _refine_ls_restrained_S_all 0.971 _refine_ls_shift/su_max 0.039 _refine_ls_shift/su_mean 0 _refine_diff_density_max 1.272 _refine_diff_density_min -0.771 _refine_diff_density_rms 0.135 #----------------------------------------------------------------------------# # 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 0.003 0.002 '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' Cl Cl 0.148 0.159 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.082 0.07 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.654 1.425 '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 0.7566(4) -0.1311(3) 0.3203(2) 0.0376(17) Uani 1 1 d . . . H1 H 0.7342 -0.1273 0.2909 0.056 Uiso 1 1 calc R . . H2 H 0.7174 -0.1674 0.3317 0.056 Uiso 1 1 calc R . . H3 H 0.8035 -0.1404 0.3197 0.056 Uiso 1 1 calc R . . C2 C 0.8618(4) 0.0155(3) 0.3314(2) 0.0321(16) Uani 1 1 d . . . H4 H 0.8358 0.0231 0.304 0.048 Uiso 1 1 calc R . . H5 H 0.9019 -0.0006 0.3258 0.048 Uiso 1 1 calc R . . H6 H 0.887 0.0572 0.3511 0.048 Uiso 1 1 calc R . . C3 C 0.8397(4) -0.0541(3) 0.41215(19) 0.0347(17) Uani 1 1 d . . . H7 H 0.804 -0.0897 0.4257 0.052 Uiso 1 1 calc R . . H8 H 0.8573 -0.0117 0.4306 0.052 Uiso 1 1 calc R . . H9 H 0.8855 -0.0635 0.4085 0.052 Uiso 1 1 calc R . . C4 C 0.6671(4) -0.0432(3) 0.45455(19) 0.0355(17) Uani 1 1 d . . . H10 H 0.6782 0.0043 0.4583 0.053 Uiso 1 1 calc R . . H11 H 0.7149 -0.0497 0.4662 0.053 Uiso 1 1 calc R . . H12 H 0.625 -0.0672 0.4701 0.053 Uiso 1 1 calc R . . C5 C 0.6150(4) -0.1684(3) 0.3908(2) 0.0399(18) Uani 1 1 d . . . H13 H 0.5911 -0.1895 0.3609 0.06 Uiso 1 1 calc R . . H14 H 0.5791 -0.19 0.4102 0.06 Uiso 1 1 calc R . . H15 H 0.665 -0.173 0.3993 0.06 Uiso 1 1 calc R . . C6 C 0.5343(4) -0.0729(4) 0.3764(2) 0.047(2) Uani 1 1 d . . . H16 H 0.5217 -0.0779 0.3447 0.07 Uiso 1 1 calc R . . H17 H 0.5363 -0.03 0.3882 0.07 Uiso 1 1 calc R . . H18 H 0.4936 -0.1089 0.3871 0.07 Uiso 1 1 calc R . . C7 C 0.9121(3) 0.2154(3) 0.37332(18) 0.0162(13) Uani 1 1 d . . . C8 C 0.8554(3) 0.1564(3) 0.38426(18) 0.0192(13) Uani 1 1 d . . . C9 C 0.8645(3) 0.1363(3) 0.42711(18) 0.0219(14) Uani 1 1 d . . . H22 H 0.8275 0.0966 0.4346 0.026 Uiso 1 1 calc R . . C10 C 0.9315(4) 0.1795(3) 0.45673(19) 0.0277(15) Uani 1 1 d . . . H21 H 0.9396 0.1688 0.4854 0.033 Uiso 1 1 calc R . . C11 C 0.9882(4) 0.2389(3) 0.4456(2) 0.0271(15) Uani 1 1 d . . . H20 H 1.0324 0.2662 0.4671 0.032 Uiso 1 1 calc R . . C12 C 0.9805(3) 0.2580(3) 0.40403(19) 0.0225(14) Uani 1 1 d . . . H19 H 1.0188 0.2972 0.3967 0.027 Uiso 1 1 calc R . . C13 C 1.1742(4) 0.4659(3) 0.1980(2) 0.0436(19) Uani 1 1 d . . . H23 H 1.1321 0.4753 0.2079 0.065 Uiso 1 1 calc R . . H24 H 1.1771 0.4267 0.2102 0.065 Uiso 1 1 calc R . . H25 H 1.1629 0.4572 0.1663 0.065 Uiso 1 1 calc R . . C14 C 1.2711(4) 0.6107(3) 0.1847(2) 0.0411(18) Uani 1 1 d . . . H26 H 1.2312 0.6255 0.1923 0.062 Uiso 1 1 calc R . . H27 H 1.2586 0.5952 0.1537 0.062 Uiso 1 1 calc R . . H28 H 1.3232 0.6479 0.1918 0.062 Uiso 1 1 calc R . . C15 C 1.3488(4) 0.5120(4) 0.2003(2) 0.048(2) Uani 1 1 d . . . H29 H 1.3372 0.4997 0.1688 0.072 Uiso 1 1 calc R . . H30 H 1.3476 0.4734 0.2148 0.072 Uiso 1 1 calc R . . H31 H 1.4013 0.5482 0.2088 0.072 Uiso 1 1 calc R . . C16 C 1.4405(4) 0.5498(3) 0.31830(19) 0.0279(15) Uani 1 1 d . . . H32 H 1.4124 0.5228 0.339 0.042 Uiso 1 1 calc R . . H33 H 1.4959 0.5753 0.3319 0.042 Uiso 1 1 calc R . . H34 H 1.4375 0.5206 0.2928 0.042 Uiso 1 1 calc R . . C17 C 1.3996(4) 0.6627(3) 0.3530(2) 0.0385(18) Uani 1 1 d . . . H35 H 1.3674 0.6344 0.3719 0.058 Uiso 1 1 calc R . . H36 H 1.38 0.6967 0.3456 0.058 Uiso 1 1 calc R . . H37 H 1.4546 0.6843 0.3683 0.058 Uiso 1 1 calc R . . C18 C 1.4585(4) 0.6707(3) 0.2683(2) 0.0443(19) Uani 1 1 d . . . H38 H 1.4375 0.704 0.2615 0.066 Uiso 1 1 calc R . . H39 H 1.4595 0.6468 0.2413 0.066 Uiso 1 1 calc R . . H40 H 1.5123 0.6928 0.2852 0.066 Uiso 1 1 calc R . . C19 C 1.1128(3) 0.3319(3) 0.30635(17) 0.0180(13) Uani 1 1 d . . . C20 C 1.1785(3) 0.3919(3) 0.30234(17) 0.0164(13) Uani 1 1 d . . . C21 C 1.2512(4) 0.3895(3) 0.29483(18) 0.0259(15) Uani 1 1 d . . . H44 H 1.2949 0.4284 0.2917 0.031 Uiso 1 1 calc R . . C22 C 1.2542(4) 0.3276(3) 0.29239(19) 0.0288(16) Uani 1 1 d . . . H43 H 1.301 0.3243 0.2868 0.035 Uiso 1 1 calc R . . C23 C 1.1890(4) 0.2679(3) 0.29803(19) 0.0285(16) Uani 1 1 d . . . H42 H 1.1949 0.227 0.2973 0.034 Uiso 1 1 calc R . . C24 C 1.1182(4) 0.2691(3) 0.30450(19) 0.0265(15) Uani 1 1 d . . . H41 H 1.0751 0.2297 0.3076 0.032 Uiso 1 1 calc R . . C25 C 0.6580(3) 0.5090(3) 0.45720(18) 0.0255(15) Uani 1 1 d . . . H45 H 0.6213 0.4748 0.4339 0.038 Uiso 1 1 calc R . . H46 H 0.6348 0.54 0.4647 0.038 Uiso 1 1 calc R . . H47 H 0.6683 0.4879 0.4827 0.038 Uiso 1 1 calc R . . C26 C 0.8217(4) 0.6265(3) 0.48260(19) 0.0329(16) Uani 1 1 d . . . H48 H 0.7966 0.6572 0.4875 0.049 Uiso 1 1 calc R . . H49 H 0.8718 0.6503 0.4733 0.049 Uiso 1 1 calc R . . H50 H 0.8316 0.6084 0.5096 0.049 Uiso 1 1 calc R . . C27 C 0.8023(4) 0.4947(3) 0.43631(18) 0.0270(15) Uani 1 1 d . . . H51 H 0.7762 0.4621 0.4104 0.04 Uiso 1 1 calc R . . H52 H 0.7977 0.4717 0.4622 0.04 Uiso 1 1 calc R . . H53 H 0.8582 0.519 0.4352 0.04 Uiso 1 1 calc R . . C28 C 0.6350(3) 0.6525(3) 0.4228(2) 0.0284(15) Uani 1 1 d . . . H54 H 0.5888 0.6102 0.4147 0.043 Uiso 1 1 calc R . . H55 H 0.6187 0.6893 0.4186 0.043 Uiso 1 1 calc R . . H56 H 0.6586 0.656 0.4533 0.043 Uiso 1 1 calc R . . C29 C 0.6665(4) 0.6624(3) 0.33004(19) 0.0292(15) Uani 1 1 d . . . H57 H 0.6243 0.6193 0.3174 0.044 Uiso 1 1 calc R . . H58 H 0.7077 0.6746 0.3124 0.044 Uiso 1 1 calc R . . H59 H 0.6448 0.6962 0.3307 0.044 Uiso 1 1 calc R . . C30 C 0.7986(4) 0.7408(3) 0.4051(2) 0.0351(17) Uani 1 1 d . . . H60 H 0.8332 0.7492 0.3837 0.053 Uiso 1 1 calc R . . H61 H 0.8282 0.7402 0.4334 0.053 Uiso 1 1 calc R . . H62 H 0.7793 0.7761 0.4071 0.053 Uiso 1 1 calc R . . C31 C 0.5788(3) 0.3399(3) 0.33003(16) 0.0141(12) Uani 1 1 d . . . C32 C 0.5996(3) 0.4098(3) 0.33595(17) 0.0166(13) Uani 1 1 d . . . C33 C 0.5448(3) 0.4372(3) 0.34466(17) 0.0184(13) Uani 1 1 d . . . H66 H 0.5594 0.4838 0.3489 0.022 Uiso 1 1 calc R . . C34 C 0.4693(3) 0.3924(3) 0.34666(18) 0.0226(14) Uani 1 1 d . . . H65 H 0.4311 0.4087 0.3521 0.027 Uiso 1 1 calc R . . C35 C 0.4473(3) 0.3206(3) 0.34056(18) 0.0233(14) Uani 1 1 d . . . H64 H 0.3951 0.2913 0.342 0.028 Uiso 1 1 calc R . . C36 C 0.5016(3) 0.2941(3) 0.33259(18) 0.0226(14) Uani 1 1 d . . . H63 H 0.4873 0.2475 0.329 0.027 Uiso 1 1 calc R . . C37 C 0.6291(4) 0.3161(3) 0.44635(19) 0.0312(16) Uani 1 1 d . . . H67 H 0.5841 0.2813 0.4269 0.047 Uiso 1 1 calc R . . H68 H 0.6764 0.3274 0.4335 0.047 Uiso 1 1 calc R . . H69 H 0.6179 0.3557 0.4508 0.047 Uiso 1 1 calc R . . C38 C 0.7268(4) 0.3602(3) 0.53778(19) 0.0298(16) Uani 1 1 d . . . H70 H 0.7119 0.3982 0.537 0.045 Uiso 1 1 calc R . . H71 H 0.7769 0.3716 0.5278 0.045 Uiso 1 1 calc R . . H72 H 0.7327 0.3493 0.5675 0.045 Uiso 1 1 calc R . . C39 C 0.5490(3) 0.2633(3) 0.5226(2) 0.0321(16) Uani 1 1 d . . . H73 H 0.505 0.2306 0.5013 0.048 Uiso 1 1 calc R . . H74 H 0.5397 0.3037 0.5275 0.048 Uiso 1 1 calc R . . H75 H 0.5533 0.2447 0.5499 0.048 Uiso 1 1 calc R . . C40 C 0.6833(4) 0.2130(3) 0.59662(18) 0.0278(15) Uani 1 1 d . . . H76 H 0.6355 0.2209 0.597 0.042 Uiso 1 1 calc R . . H77 H 0.7294 0.2556 0.6021 0.042 Uiso 1 1 calc R . . H78 H 0.6888 0.1854 0.6192 0.042 Uiso 1 1 calc R . . C41 C 0.7634(3) 0.1424(3) 0.54400(18) 0.0253(15) Uani 1 1 d . . . H79 H 0.7524 0.1083 0.5197 0.038 Uiso 1 1 calc R . . H80 H 0.7709 0.1245 0.5713 0.038 Uiso 1 1 calc R . . H81 H 0.8114 0.1813 0.5425 0.038 Uiso 1 1 calc R . . C42 C 0.5843(4) 0.0865(3) 0.5340(2) 0.0309(16) Uani 1 1 d . . . H82 H 0.5789 0.0603 0.5066 0.046 Uiso 1 1 calc R . . H83 H 0.5374 0.096 0.5337 0.046 Uiso 1 1 calc R . . H84 H 0.5898 0.0613 0.5581 0.046 Uiso 1 1 calc R . . C43 C 0.4634(3) 0.1034(3) 0.35436(17) 0.0158(13) Uani 1 1 d . . . C44 C 0.5060(3) 0.1261(3) 0.39708(17) 0.0143(12) Uani 1 1 d . . . C45 C 0.4701(3) 0.1047(3) 0.43378(18) 0.0214(14) Uani 1 1 d . . . H88 H 0.4991 0.1193 0.4626 0.026 Uiso 1 1 calc R . . C46 C 0.3910(3) 0.0615(3) 0.42517(19) 0.0217(14) Uani 1 1 d . . . H87 H 0.365 0.0469 0.4487 0.026 Uiso 1 1 calc R . . C47 C 0.3468(3) 0.0380(3) 0.38119(18) 0.0224(14) Uani 1 1 d . . . H86 H 0.2928 0.0083 0.3766 0.027 Uiso 1 1 calc R . . C48 C 0.3816(3) 0.0581(3) 0.34606(18) 0.0203(14) Uani 1 1 d . . . H85 H 0.3526 0.0426 0.3173 0.024 Uiso 1 1 calc R . . C49 C 0.8438(3) 0.3155(3) 0.44391(17) 0.0166(13) Uani 1 1 d . . . C50 C 0.8790(3) 0.3605(3) 0.41512(17) 0.0142(12) Uani 1 1 d . . . C51 C 0.9545(3) 0.4152(3) 0.42851(19) 0.0226(14) Uani 1 1 d . . . H92 H 0.978 0.4451 0.4091 0.027 Uiso 1 1 calc R . . C52 C 0.9916(3) 0.4223(3) 0.4715(2) 0.0260(15) Uani 1 1 d . . . H91 H 1.0421 0.4573 0.4813 0.031 Uiso 1 1 calc R . . C53 C 0.9550(4) 0.3773(3) 0.50185(19) 0.0275(15) Uani 1 1 d . . . H90 H 0.9815 0.3847 0.5311 0.033 Uiso 1 1 calc R . . C54 C 0.8821(3) 0.3238(3) 0.48872(18) 0.0222(14) Uani 1 1 d . . . H89 H 0.8587 0.2941 0.5083 0.027 Uiso 1 1 calc R . . C55 C 0.9351(3) 0.6011(3) 0.36654(17) 0.0178(13) Uani 1 1 d . . . C56 C 0.9976(3) 0.5839(3) 0.35998(18) 0.0180(13) Uani 1 1 d . . . C57 C 1.0770(3) 0.6310(3) 0.37189(19) 0.0283(15) Uani 1 1 d . . . H96 H 1.1197 0.62 0.3676 0.034 Uiso 1 1 calc R . . C58 C 1.0893(4) 0.6937(3) 0.3900(2) 0.0334(17) Uani 1 1 d . . . H95 H 1.1419 0.7261 0.3982 0.04 Uiso 1 1 calc R . . C59 C 1.0264(3) 0.7119(3) 0.3968(2) 0.0286(15) Uani 1 1 d . . . H94 H 1.0383 0.7556 0.4096 0.034 Uiso 1 1 calc R . . C60 C 0.9483(3) 0.6669(3) 0.38511(18) 0.0248(15) Uani 1 1 d . . . H93 H 0.9059 0.6786 0.3891 0.03 Uiso 1 1 calc R . . C61 C 0.8889(3) 0.4545(3) 0.00314(19) 0.0273(15) Uani 1 1 d . . . H97 H 0.8528 0.4707 -0.0135 0.041 Uiso 1 1 calc R . . H98 H 0.9294 0.4552 -0.0134 0.041 Uiso 1 1 calc R . . H99 H 0.9142 0.4832 0.0308 0.041 Uiso 1 1 calc R . . C62 C 0.7512(4) 0.3694(3) 0.04322(19) 0.0310(16) Uani 1 1 d . . . H100 H 0.7169 0.3244 0.0476 0.047 Uiso 1 1 calc R . . H101 H 0.7199 0.389 0.0257 0.047 Uiso 1 1 calc R . . H102 H 0.7757 0.3968 0.0714 0.047 Uiso 1 1 calc R . . C63 C 0.7766(4) 0.3135(3) -0.04101(19) 0.0323(16) Uani 1 1 d . . . H103 H 0.7461 0.2675 -0.0366 0.048 Uiso 1 1 calc R . . H104 H 0.8149 0.3145 -0.0592 0.048 Uiso 1 1 calc R . . H105 H 0.7408 0.332 -0.0553 0.048 Uiso 1 1 calc R . . C64 C 1.0642(3) 0.3484(3) 0.0555(2) 0.0321(16) Uani 1 1 d . . . H106 H 1.0613 0.3407 0.0857 0.048 Uiso 1 1 calc R . . H107 H 1.0862 0.3963 0.0538 0.048 Uiso 1 1 calc R . . H108 H 1.0981 0.3289 0.0449 0.048 Uiso 1 1 calc R . . C65 C 0.9261(4) 0.2140(3) 0.01712(19) 0.0292(15) Uani 1 1 d . . . H109 H 0.8778 0.1928 -0.0049 0.044 Uiso 1 1 calc R . . H110 H 0.9154 0.1998 0.0453 0.044 Uiso 1 1 calc R . . H111 H 0.9672 0.2011 0.0091 0.044 Uiso 1 1 calc R . . C66 C 0.9768(4) 0.3333(4) -0.0353(2) 0.045(2) Uani 1 1 d . . . H112 H 0.9285 0.3081 -0.0567 0.068 Uiso 1 1 calc R . . H113 H 1.0203 0.3237 -0.0432 0.068 Uiso 1 1 calc R . . H114 H 0.9897 0.381 -0.0349 0.068 Uiso 1 1 calc R . . C67 C 0.6905(4) 0.4793(3) 0.11607(19) 0.0337(17) Uani 1 1 d . . . H115 H 0.6459 0.4695 0.1311 0.051 Uiso 1 1 calc R . . H116 H 0.7214 0.4543 0.1266 0.051 Uiso 1 1 calc R . . H117 H 0.6706 0.4664 0.0848 0.051 Uiso 1 1 calc R . . C68 C 0.8308(4) 0.5896(4) 0.0897(2) 0.0393(18) Uani 1 1 d . . . H118 H 0.8042 0.5856 0.0597 0.059 Uiso 1 1 calc R . . H119 H 0.8551 0.5575 0.0919 0.059 Uiso 1 1 calc R . . H120 H 0.8717 0.6348 0.0982 0.059 Uiso 1 1 calc R . . C69 C 0.6861(4) 0.6130(4) 0.1064(2) 0.0459(19) Uani 1 1 d . . . H121 H 0.6413 0.599 0.1215 0.069 Uiso 1 1 calc R . . H122 H 0.6668 0.5995 0.0752 0.069 Uiso 1 1 calc R . . H123 H 0.7146 0.6614 0.112 0.069 Uiso 1 1 calc R . . C70 C 0.7422(5) 0.7069(3) 0.2116(3) 0.056(2) Uani 1 1 d . . . H124 H 0.7104 0.6751 0.2289 0.083 Uiso 1 1 calc R . . H125 H 0.7096 0.7041 0.1834 0.083 Uiso 1 1 calc R . . H126 H 0.7618 0.752 0.2268 0.083 Uiso 1 1 calc R . . C71 C 0.8876(4) 0.7453(3) 0.1659(2) 0.051(2) Uani 1 1 d . . . H127 H 0.8532 0.7394 0.1379 0.076 Uiso 1 1 calc R . . H128 H 0.9327 0.7353 0.1615 0.076 Uiso 1 1 calc R . . H129 H 0.9066 0.7913 0.1794 0.076 Uiso 1 1 calc R . . C72 C 0.8971(5) 0.7094(3) 0.2578(2) 0.059(2) Uani 1 1 d . . . H130 H 0.8703 0.6807 0.2782 0.088 Uiso 1 1 calc R . . H131 H 0.9104 0.7559 0.2683 0.088 Uiso 1 1 calc R . . H132 H 0.9456 0.7036 0.2552 0.088 Uiso 1 1 calc R . . C73 C 0.5956(3) 0.3837(3) 0.21618(17) 0.0155(13) Uani 1 1 d . . . C74 C 0.6452(3) 0.4522(3) 0.21744(17) 0.0194(13) Uani 1 1 d . . . C75 C 0.6142(3) 0.5020(3) 0.22067(18) 0.0243(14) Uani 1 1 d . . . H136 H 0.6463 0.5478 0.221 0.029 Uiso 1 1 calc R . . C76 C 0.5341(4) 0.4801(3) 0.22339(19) 0.0301(16) Uani 1 1 d . . . H135 H 0.5116 0.5117 0.2255 0.036 Uiso 1 1 calc R . . C77 C 0.4855(4) 0.4110(3) 0.22305(19) 0.0288(15) Uani 1 1 d . . . H134 H 0.4319 0.3986 0.2256 0.035 Uiso 1 1 calc R . . C78 C 0.5131(3) 0.3617(3) 0.21916(18) 0.0225(14) Uani 1 1 d . . . H133 H 0.4801 0.3161 0.2185 0.027 Uiso 1 1 calc R . . C79 C 0.3742(3) 0.1192(3) 0.14867(17) 0.0174(13) Uani 1 1 d . . . C80 C 0.4389(3) 0.1814(3) 0.15006(17) 0.0177(13) Uani 1 1 d . . . C81 C 0.4401(4) 0.2216(3) 0.1160(2) 0.0276(15) Uani 1 1 d . . . H140 H 0.4827 0.2633 0.1167 0.033 Uiso 1 1 calc R . . C82 C 0.3755(4) 0.1968(3) 0.08126(19) 0.0308(16) Uani 1 1 d . . . H139 H 0.374 0.2228 0.0583 0.037 Uiso 1 1 calc R . . C83 C 0.3131(4) 0.1346(3) 0.07970(19) 0.0287(16) Uani 1 1 d . . . H138 H 0.2715 0.1194 0.0552 0.034 Uiso 1 1 calc R . . C84 C 0.3096(4) 0.0947(3) 0.11224(19) 0.0284(15) Uani 1 1 d . . . H137 H 0.2666 0.053 0.1107 0.034 Uiso 1 1 calc R . . C85 C 0.6451(3) 0.1947(3) 0.10967(18) 0.0193(13) Uani 1 1 d . . . C86 C 0.7085(3) 0.2136(3) 0.08648(18) 0.0199(13) Uani 1 1 d . . . C87 C 0.7014(4) 0.1797(3) 0.04521(18) 0.0223(14) Uani 1 1 d . . . H144 H 0.7436 0.1927 0.0297 0.027 Uiso 1 1 calc R . . C88 C 0.6297(4) 0.1265(3) 0.02857(19) 0.0274(15) Uani 1 1 d . . . H143 H 0.6231 0.1028 0.0011 0.033 Uiso 1 1 calc R . . C89 C 0.5651(4) 0.1064(3) 0.05180(19) 0.0284(15) Uani 1 1 d . . . H142 H 0.5171 0.07 0.0393 0.034 Uiso 1 1 calc R . . C90 C 0.5716(3) 0.1394(3) 0.09232(19) 0.0247(14) Uani 1 1 d . . . H141 H 0.5293 0.126 0.1077 0.03 Uiso 1 1 calc R . . C91 C 0.9530(3) 0.5311(3) 0.15864(18) 0.0179(13) Uani 1 1 d . . . C92 C 0.9646(3) 0.4827(3) 0.13190(17) 0.0149(13) Uani 1 1 d . . . C93 C 1.0295(3) 0.5006(3) 0.10916(18) 0.0226(14) Uani 1 1 d . . . H148 H 1.0369 0.4687 0.0908 0.027 Uiso 1 1 calc R . . C94 C 1.0800(3) 0.5667(3) 0.11562(18) 0.0251(15) Uani 1 1 d . . . H147 H 1.1241 0.5803 0.1016 0.03 Uiso 1 1 calc R . . C95 C 1.0695(3) 0.6164(3) 0.14264(19) 0.0247(14) Uani 1 1 d . . . H146 H 1.1066 0.6613 0.1459 0.03 Uiso 1 1 calc R . . C96 C 1.0065(3) 0.6001(3) 0.16373(18) 0.0236(14) Uani 1 1 d . . . H145 H 0.9987 0.6329 0.1809 0.028 Uiso 1 1 calc R . . C97 C 0.9033(4) 0.0348(3) 0.21039(19) 0.0341(17) Uani 1 1 d . . . H149 H 0.8633 0.0446 0.2226 0.051 Uiso 1 1 calc R . . H150 H 0.9434 0.0762 0.2043 0.051 Uiso 1 1 calc R . . H151 H 0.9283 0.0142 0.2312 0.051 Uiso 1 1 calc R . . C98 C 0.9401(4) -0.0254(3) 0.1327(2) 0.0406(18) Uani 1 1 d . . . H152 H 0.9199 -0.0583 0.1068 0.061 Uiso 1 1 calc R . . H153 H 0.9754 -0.037 0.1538 0.061 Uiso 1 1 calc R . . H154 H 0.9692 0.0187 0.1247 0.061 Uiso 1 1 calc R . . C99 C 0.8034(4) -0.1100(3) 0.1759(2) 0.0445(19) Uani 1 1 d . . . H155 H 0.7629 -0.1093 0.192 0.067 Uiso 1 1 calc R . . H156 H 0.8426 -0.1208 0.1945 0.067 Uiso 1 1 calc R . . H157 H 0.7787 -0.1436 0.1504 0.067 Uiso 1 1 calc R . . C100 C 0.7399(4) -0.1319(3) 0.0598(2) 0.0392(18) Uani 1 1 d . . . H158 H 0.6985 -0.1561 0.0757 0.059 Uiso 1 1 calc R . . H159 H 0.7886 -0.1368 0.0715 0.059 Uiso 1 1 calc R . . H160 H 0.723 -0.15 0.029 0.059 Uiso 1 1 calc R . . C101 C 0.6618(4) -0.0377(4) 0.0395(2) 0.050(2) Uani 1 1 d . . . H161 H 0.6215 -0.0582 0.0569 0.075 Uiso 1 1 calc R . . H162 H 0.6447 -0.0621 0.0102 0.075 Uiso 1 1 calc R . . H163 H 0.6693 0.0087 0.0378 0.075 Uiso 1 1 calc R . . C102 C 0.8326(4) 0.0047(3) 0.0312(2) 0.048(2) Uani 1 1 d . . . H164 H 0.8105 -0.0131 0.0006 0.072 Uiso 1 1 calc R . . H165 H 0.8813 -0.0018 0.0399 0.072 Uiso 1 1 calc R . . H166 H 0.8443 0.0523 0.0352 0.072 Uiso 1 1 calc R . . C103 C 0.6500(3) -0.0476(3) 0.19829(19) 0.0199(14) Uani 1 1 d . . . C104 C 0.6377(3) -0.0543(3) 0.24149(18) 0.0175(13) Uani 1 1 d . . . C105 C 0.5895(4) -0.1162(3) 0.2537(2) 0.0324(16) Uani 1 1 d . . . H170 H 0.5815 -0.1212 0.2825 0.039 Uiso 1 1 calc R . . C106 C 0.5545(4) -0.1693(3) 0.2201(2) 0.0343(17) Uani 1 1 d . . . H169 H 0.5211 -0.2113 0.2267 0.041 Uiso 1 1 calc R . . C107 C 0.5664(4) -0.1637(3) 0.1761(2) 0.0371(18) Uani 1 1 d . . . H168 H 0.5426 -0.2017 0.1549 0.045 Uiso 1 1 calc R . . C108 C 0.6125(4) -0.1032(3) 0.16478(19) 0.0278(15) Uani 1 1 d . . . H167 H 0.6193 -0.0984 0.1357 0.033 Uiso 1 1 calc R . . C109 C 0.9215(3) 0.1775(3) 0.16636(18) 0.0190(13) Uani 1 1 d . . . C110 C 0.9644(3) 0.2322(3) 0.19840(17) 0.0180(13) Uani 1 1 d . . . C111 C 1.0431(3) 0.2772(3) 0.19636(19) 0.0250(15) Uani 1 1 d . . . H174 H 1.0722 0.3143 0.2179 0.03 Uiso 1 1 calc R . . C112 C 1.0752(3) 0.2647(3) 0.16191(19) 0.0267(15) Uani 1 1 d . . . H173 H 1.1271 0.294 0.1598 0.032 Uiso 1 1 calc R . . C113 C 1.0322(4) 0.2088(3) 0.12919(19) 0.0282(15) Uani 1 1 d . . . H172 H 1.0566 0.2019 0.1062 0.034 Uiso 1 1 calc R . . C114 C 0.9554(4) 0.1642(3) 0.13028(18) 0.0239(14) Uani 1 1 d . . . H171 H 0.9269 0.1273 0.1086 0.029 Uiso 1 1 calc R . . C115 C 0.4275(3) -0.0175(3) 0.1219(2) 0.0329(16) Uani 1 1 d . . . H175 H 0.4146 0.0157 0.1067 0.049 Uiso 1 1 calc R . . H176 H 0.4571 -0.0346 0.1051 0.049 Uiso 1 1 calc R . . H177 H 0.4597 0.0032 0.1506 0.049 Uiso 1 1 calc R . . C116 C 0.3596(4) -0.1574(3) 0.1502(2) 0.0396(18) Uani 1 1 d . . . H178 H 0.3116 -0.1955 0.1528 0.059 Uiso 1 1 calc R . . H179 H 0.3939 -0.1406 0.1788 0.059 Uiso 1 1 calc R . . H180 H 0.3875 -0.1714 0.1304 0.059 Uiso 1 1 calc R . . C117 C 0.2744(4) -0.1213(3) 0.07019(19) 0.0413(19) Uani 1 1 d . . . H181 H 0.2679 -0.0847 0.0562 0.062 Uiso 1 1 calc R . . H182 H 0.2224 -0.156 0.0708 0.062 Uiso 1 1 calc R . . H183 H 0.3033 -0.1399 0.0538 0.062 Uiso 1 1 calc R . . C118 C 0.1297(4) -0.0855(3) 0.1994(2) 0.0376(17) Uani 1 1 d . . . H184 H 0.1398 -0.0382 0.2017 0.056 Uiso 1 1 calc R . . H185 H 0.1548 -0.095 0.2264 0.056 Uiso 1 1 calc R . . H186 H 0.0727 -0.1121 0.1943 0.056 Uiso 1 1 calc R . . C119 C 0.1393(4) -0.2013(3) 0.1477(2) 0.0409(18) Uani 1 1 d . . . H187 H 0.0815 -0.223 0.1413 0.061 Uiso 1 1 calc R . . H188 H 0.1593 -0.2134 0.1751 0.061 Uiso 1 1 calc R . . H189 H 0.1603 -0.2158 0.1243 0.061 Uiso 1 1 calc R . . C120 C 0.1200(4) -0.0849(4) 0.1030(2) 0.048(2) Uani 1 1 d . . . H190 H 0.1312 -0.0374 0.1071 0.072 Uiso 1 1 calc R . . H191 H 0.063 -0.1109 0.0991 0.072 Uiso 1 1 calc R . . H192 H 0.139 -0.0948 0.0772 0.072 Uiso 1 1 calc R . . C121 C 0.3087(4) 0.1926(3) 0.2435(2) 0.0258(15) Uani 1 1 d . . . H200 H 0.3611 0.225 0.2461 0.031 Uiso 1 1 calc R . . C122 C 0.2508(4) 0.1890(3) 0.2086(2) 0.0286(15) Uani 1 1 d . . . C123 C 0.1728(4) 0.1404(3) 0.2060(2) 0.0347(17) Uani 1 1 d . . . H196 H 0.1328 0.1374 0.1825 0.042 Uiso 1 1 calc R . . C124 C 0.1538(4) 0.0973(3) 0.2371(2) 0.0373(17) Uani 1 1 d . . . H195 H 0.1011 0.0657 0.2349 0.045 Uiso 1 1 calc R . . C125 C 0.2129(4) 0.1004(3) 0.2718(2) 0.0336(17) Uani 1 1 d . . . H194 H 0.2007 0.0704 0.2928 0.04 Uiso 1 1 calc R . . C126 C 0.2902(4) 0.1487(3) 0.2748(2) 0.0319(16) Uani 1 1 d . . . H193 H 0.3303 0.1516 0.2982 0.038 Uiso 1 1 calc R . . C127 C 0.2712(4) 0.2383(4) 0.1750(2) 0.0415(18) Uani 1 1 d . . . H197 H 0.286 0.2835 0.189 0.062 Uiso 1 1 calc R . . H198 H 0.2252 0.2266 0.1517 0.062 Uiso 1 1 calc R . . H199 H 0.3154 0.2362 0.1628 0.062 Uiso 1 1 calc R . . C128 C 0.4226(4) 0.4730(4) 0.4425(2) 0.0401(18) Uani 1 1 d . . . H208 H 0.4776 0.499 0.4509 0.048 Uiso 1 1 calc R . . C129 C 0.3921(4) 0.4037(3) 0.44538(19) 0.0308(16) Uani 1 1 d . . . C130 C 0.3103(4) 0.3656(4) 0.4310(2) 0.0377(18) Uani 1 1 d . . . H204 H 0.2894 0.319 0.4322 0.045 Uiso 1 1 calc R . . C131 C 0.2597(5) 0.3954(4) 0.4148(2) 0.050(2) Uani 1 1 d . . . H203 H 0.2049 0.3692 0.4055 0.06 Uiso 1 1 calc R . . C132 C 0.2911(6) 0.4659(5) 0.4125(2) 0.055(2) Uani 1 1 d . . . H202 H 0.2574 0.4864 0.4011 0.066 Uiso 1 1 calc R . . C133 C 0.3713(6) 0.5034(4) 0.4272(2) 0.053(2) Uani 1 1 d . . . H201 H 0.392 0.5502 0.427 0.063 Uiso 1 1 calc R . . C134 C 0.4475(4) 0.3710(3) 0.4633(2) 0.0379(17) Uani 1 1 d . . . H205 H 0.493 0.4037 0.4836 0.057 Uiso 1 1 calc R . . H206 H 0.4658 0.3548 0.4393 0.057 Uiso 1 1 calc R . . H207 H 0.4191 0.3336 0.4782 0.057 Uiso 1 1 calc R . . C135 C 0.2789(5) 0.8637(4) 0.3003(2) 0.046(2) Uani 1 1 d . . . H216 H 0.3247 0.9041 0.3057 0.055 Uiso 1 1 calc R . . C136 C 0.2828(5) 0.8069(4) 0.2819(2) 0.047(2) Uani 1 1 d . . . C137 C 0.2142(5) 0.7462(4) 0.2731(2) 0.049(2) Uani 1 1 d . . . H212 H 0.216 0.7071 0.2599 0.059 Uiso 1 1 calc R . . C138 C 0.1453(6) 0.7449(4) 0.2840(3) 0.063(2) Uani 1 1 d . . . H211 H 0.0997 0.7043 0.2785 0.075 Uiso 1 1 calc R . . C139 C 0.1411(5) 0.8027(4) 0.3033(3) 0.060(2) Uani 1 1 d . . . H210 H 0.0932 0.801 0.3108 0.072 Uiso 1 1 calc R . . C140 C 0.2091(5) 0.8629(4) 0.3112(2) 0.057(2) Uani 1 1 d . . . H209 H 0.2074 0.9024 0.3238 0.069 Uiso 1 1 calc R . . C141 C 0.3575(5) 0.8069(4) 0.2721(3) 0.061(2) Uani 1 1 d . . . H213 H 0.3872 0.7984 0.2979 0.092 Uiso 1 1 calc R . . H214 H 0.389 0.8502 0.2639 0.092 Uiso 1 1 calc R . . H215 H 0.3459 0.772 0.2482 0.092 Uiso 1 1 calc R . . C142 C 0.1831(4) 0.2100(4) 0.0413(2) 0.0409(18) Uani 1 1 d . . . H224 H 0.2121 0.2161 0.0699 0.049 Uiso 1 1 calc R . . C143 C 0.1179(5) 0.1531(5) 0.0250(3) 0.061(2) Uani 1 1 d . . . C144 C 0.0741(5) 0.1440(5) -0.0181(2) 0.055(2) Uani 1 1 d . . . H220 H 0.0289 0.1041 -0.0287 0.066 Uiso 1 1 calc R . . C145 C 0.0980(5) 0.1929(5) -0.0434(3) 0.069(3) Uani 1 1 d . . . H219 H 0.0685 0.187 -0.0718 0.083 Uiso 1 1 calc R . . C146 C 0.1693(6) 0.2558(5) -0.0282(3) 0.067(3) Uani 1 1 d . . . H218 H 0.1872 0.2895 -0.0463 0.081 Uiso 1 1 calc R . . C147 C 0.2057(5) 0.2616(5) 0.0118(3) 0.070(3) Uani 1 1 d . . . H217 H 0.25 0.302 0.0226 0.084 Uiso 1 1 calc R . . C148 C 0.0891(6) 0.0985(5) 0.0511(3) 0.082(3) Uani 1 1 d . . . H221 H 0.1216 0.1112 0.0803 0.122 Uiso 1 1 calc R . . H222 H 0.0922 0.0588 0.0374 0.122 Uiso 1 1 calc R . . H223 H 0.0341 0.0889 0.053 0.122 Uiso 1 1 calc R . . C149 C 0.2318(5) 0.1658(3) 0.3982(2) 0.0412(19) Uani 1 1 d . . . H232 H 0.2303 0.1607 0.3679 0.049 Uiso 1 1 calc R . . C150 C 0.1624(4) 0.1566(3) 0.4131(2) 0.0428(19) Uani 1 1 d . . . C151 C 0.1681(5) 0.1636(4) 0.4591(3) 0.047(2) Uani 1 1 d . . . H228 H 0.1222 0.1564 0.4709 0.056 Uiso 1 1 calc R . . C152 C 0.2394(5) 0.1806(4) 0.4865(3) 0.055(2) Uani 1 1 d . . . H227 H 0.2422 0.1872 0.5169 0.065 Uiso 1 1 calc R . . C153 C 0.3068(5) 0.1884(4) 0.4708(3) 0.050(2) Uani 1 1 d . . . H226 H 0.355 0.1977 0.4901 0.06 Uiso 1 1 calc R . . C154 C 0.3031(5) 0.1822(3) 0.4263(3) 0.049(2) Uani 1 1 d . . . H225 H 0.3495 0.1892 0.4151 0.059 Uiso 1 1 calc R . . C155 C 0.0828(5) 0.1360(4) 0.3828(3) 0.076(3) Uani 1 1 d . . . H229 H 0.0447 0.0949 0.3905 0.113 Uiso 1 1 calc R . . H230 H 0.0889 0.1286 0.3528 0.113 Uiso 1 1 calc R . . H231 H 0.0637 0.1713 0.3856 0.113 Uiso 1 1 calc R . . C156 C 0.1127(4) 0.9811(4) 0.3734(3) 0.049(2) Uani 1 1 d . . . H240 H 0.1455 1.0137 0.3583 0.059 Uiso 1 1 calc R . . C157 C 0.0448(5) 0.9286(4) 0.3508(3) 0.051(2) Uani 1 1 d . . . C158 C -0.0033(5) 0.8806(4) 0.3740(3) 0.052(2) Uani 1 1 d . . . H236 H -0.0495 0.8449 0.3586 0.063 Uiso 1 1 calc R . . C159 C 0.0158(5) 0.8844(4) 0.4196(3) 0.059(2) Uani 1 1 d . . . H235 H -0.0173 0.8515 0.4344 0.071 Uiso 1 1 calc R . . C160 C 0.0851(5) 0.9380(4) 0.4433(3) 0.056(2) Uani 1 1 d . . . H234 H 0.0985 0.9416 0.4739 0.068 Uiso 1 1 calc R . . C161 C 0.1327(5) 0.9853(4) 0.4199(3) 0.065(3) Uani 1 1 d . . . H233 H 0.1792 1.0209 0.4352 0.078 Uiso 1 1 calc R . . C162 C 0.0229(5) 0.9250(4) 0.3019(3) 0.072(3) Uani 1 1 d . . . H237 H 0.0583 0.9109 0.288 0.107 Uiso 1 1 calc R . . H238 H 0.0281 0.9689 0.2944 0.107 Uiso 1 1 calc R . . H239 H -0.0317 0.8929 0.2919 0.107 Uiso 1 1 calc R . . C163 C 0.4399(5) 0.7193(4) 0.0772(3) 0.051(2) Uani 1 1 d . . . H248 H 0.408 0.7237 0.0968 0.062 Uiso 1 1 calc R . . C164 C 0.4795(4) 0.6770(4) 0.0844(3) 0.051(2) Uani 1 1 d . . . C165 C 0.5236(6) 0.6715(5) 0.0537(3) 0.084(3) Uani 1 1 d . . . H244 H 0.5501 0.6426 0.0572 0.101 Uiso 1 1 calc R . . C166 C 0.5304(6) 0.7061(5) 0.0186(3) 0.081(3) Uani 1 1 d . . . H243 H 0.5625 0.7021 -0.001 0.097 Uiso 1 1 calc R . . C167 C 0.4902(5) 0.7472(4) 0.0117(3) 0.067(3) Uani 1 1 d . . . H242 H 0.4926 0.7696 -0.0133 0.08 Uiso 1 1 calc R . . C168 C 0.4468(5) 0.7550(4) 0.0415(3) 0.062(2) Uani 1 1 d . . . H241 H 0.4215 0.7847 0.0378 0.074 Uiso 1 1 calc R . . C169 C 0.4737(6) 0.6394(4) 0.1237(3) 0.077(3) Uani 1 1 d . . . H245 H 0.4668 0.5938 0.1149 0.116 Uiso 1 1 calc R . . H246 H 0.4284 0.6386 0.136 0.116 Uiso 1 1 calc R . . H247 H 0.5222 0.6617 0.1454 0.116 Uiso 1 1 calc R . . C170 C 0.3257(7) 0.4167(6) 0.0887(3) 0.086(3) Uani 1 1 d . . . H256 H 0.2786 0.4067 0.0998 0.103 Uiso 1 1 calc R . . C171 C 0.3426(7) 0.4606(5) 0.0575(4) 0.076(3) Uani 1 1 d . . . C172 C 0.4139(8) 0.4739(7) 0.0437(5) 0.129(5) Uani 1 1 d . . . H252 H 0.4278 0.5053 0.0236 0.155 Uiso 1 1 calc R . . C173 C 0.4639(9) 0.4465(8) 0.0561(6) 0.156(6) Uani 1 1 d . . . H251 H 0.5096 0.4561 0.0437 0.187 Uiso 1 1 calc R . . C174 C 0.4491(8) 0.4032(6) 0.0877(6) 0.130(6) Uani 1 1 d . . . H250 H 0.486 0.3852 0.0979 0.156 Uiso 1 1 calc R . . C175 C 0.3790(9) 0.3864(5) 0.1041(3) 0.094(4) Uani 1 1 d . . . H249 H 0.367 0.356 0.1248 0.113 Uiso 1 1 calc R . . C176 C 0.2910(8) 0.4950(6) 0.0436(5) 0.193(8) Uani 1 1 d . . . H253 H 0.2386 0.4622 0.0295 0.289 Uiso 1 1 calc R . . H254 H 0.3139 0.5257 0.0232 0.289 Uiso 1 1 calc R . . H255 H 0.2862 0.5201 0.0689 0.289 Uiso 1 1 calc R . . Cl1 Cl 0.46041(9) -0.00634(7) 0.24181(5) 0.0280(4) Uani 1 1 d . . . Cl2 Cl 0.65930(8) 0.18987(7) 0.25687(4) 0.0183(3) Uani 1 1 d . . . Cl3 Cl 0.87791(8) 0.36922(7) 0.26574(4) 0.0188(3) Uani 1 1 d . . . Cl4 Cl 1.08969(9) 0.55290(7) 0.26111(5) 0.0266(4) Uani 1 1 d . . . Li1 Li 0.5261(6) 0.1138(5) 0.2613(3) 0.024(2) Uani 1 1 d . . . Li2 Li 0.7624(6) 0.1540(5) 0.2523(3) 0.021(2) Uani 1 1 d . . . Li3 Li 0.9340(6) 0.2888(5) 0.2879(3) 0.023(2) Uani 1 1 d . . . Li4 Li 1.0015(6) 0.4647(5) 0.2974(3) 0.027(2) Uani 1 1 d . . . Li5 Li 0.6709(6) 0.2460(4) 0.3275(3) 0.019(2) Uani 1 1 d . . . Li6 Li 0.8171(6) 0.3938(5) 0.3230(3) 0.021(2) Uani 1 1 d . . . Li7 Li 0.7993(5) 0.3587(5) 0.1975(3) 0.020(2) Uani 1 1 d . . . Li8 Li 0.6143(6) 0.2460(5) 0.2005(3) 0.021(2) Uani 1 1 d . . . N1 N 0.7155(3) 0.0518(2) 0.23768(14) 0.0178(11) Uani 1 1 d . . . N2 N 0.6810(3) 0.0090(2) 0.26510(14) 0.0161(11) Uani 1 1 d . . . N3 N 0.7029(3) -0.0306(2) 0.36239(14) 0.0209(11) Uani 1 1 d . . . N4 N 0.7976(3) 0.1268(2) 0.34687(14) 0.0160(11) Uani 1 1 d . . . N5 N 0.8181(3) 0.1674(2) 0.31543(15) 0.0198(11) Uani 1 1 d . . . N6 N 0.8872(3) 0.2204(2) 0.33001(15) 0.0195(11) Uani 1 1 d . . . N7 N 1.2939(3) 0.5665(2) 0.27283(15) 0.0210(11) Uani 1 1 d . . . N8 N 1.1525(3) 0.4432(2) 0.30400(15) 0.0195(11) Uani 1 1 d . . . N9 N 1.0759(3) 0.4161(2) 0.30839(14) 0.0164(11) Uani 1 1 d . . . N10 N 1.0497(3) 0.3499(2) 0.31023(14) 0.0177(11) Uani 1 1 d . . . N11 N 0.9652(3) 0.5168(2) 0.34088(14) 0.0182(11) Uani 1 1 d . . . N12 N 0.8862(3) 0.4955(2) 0.33634(14) 0.0168(11) Uani 1 1 d . . . N13 N 0.8649(3) 0.5440(2) 0.35149(14) 0.0164(11) Uani 1 1 d . . . N14 N 0.7364(2) 0.5871(2) 0.38903(14) 0.0155(10) Uani 1 1 d . . . N15 N 0.6795(3) 0.4402(2) 0.33236(14) 0.0163(11) Uani 1 1 d . . . N16 N 0.7036(3) 0.3900(2) 0.32412(13) 0.0140(10) Uani 1 1 d . . . N17 N 0.6445(3) 0.3295(2) 0.32246(13) 0.0142(10) Uani 1 1 d . . . N18 N 0.7653(3) 0.2842(2) 0.37865(14) 0.0180(11) Uani 1 1 d . . . N19 N 0.7723(3) 0.2685(2) 0.42048(14) 0.0162(11) Uani 1 1 d . . . N20 N 0.6715(2) 0.2154(2) 0.49742(14) 0.0150(10) Uani 1 1 d . . . N21 N 0.5830(3) 0.1682(2) 0.39384(14) 0.0187(11) Uani 1 1 d . . . N22 N 0.5861(3) 0.1718(2) 0.35095(14) 0.0173(11) Uani 1 1 d . . . N23 N 0.5138(3) 0.1335(2) 0.32542(14) 0.0172(11) Uani 1 1 d . . . N24 N 0.8284(3) 0.3397(2) 0.37481(14) 0.0149(10) Uani 1 1 d . . . N25 N 0.7450(3) 0.2794(2) 0.14954(15) 0.0188(11) Uani 1 1 d . . . N26 N 0.7700(3) 0.2673(2) 0.11237(14) 0.0183(11) Uani 1 1 d . . . N27 N 0.8928(3) 0.3330(2) 0.04323(14) 0.0198(11) Uani 1 1 d . . . N28 N 0.9047(3) 0.4213(2) 0.13452(14) 0.0188(11) Uani 1 1 d . . . N29 N 0.8585(3) 0.4311(2) 0.16175(14) 0.0158(11) Uani 1 1 d . . . N30 N 0.8853(3) 0.4972(2) 0.17579(14) 0.0182(11) Uani 1 1 d . . . N31 N 0.8009(3) 0.6015(2) 0.18245(15) 0.0263(12) Uani 1 1 d . . . N32 N 0.7195(3) 0.4557(2) 0.21482(14) 0.0157(11) Uani 1 1 d . . . N33 N 0.7165(3) 0.3920(2) 0.21155(14) 0.0189(11) Uani 1 1 d . . . N34 N 0.6420(3) 0.3477(2) 0.21240(14) 0.0189(11) Uani 1 1 d . . . N35 N 0.4936(3) 0.1909(2) 0.18780(15) 0.0185(11) Uani 1 1 d . . . N36 N 0.4640(3) 0.1362(2) 0.20853(14) 0.0180(11) Uani 1 1 d . . . N37 N 0.3924(3) 0.0926(2) 0.18557(14) 0.0200(11) Uani 1 1 d . . . N38 N 0.6703(3) 0.2368(2) 0.14893(14) 0.0194(11) Uani 1 1 d . . . N39 N 0.9162(3) 0.2320(2) 0.22823(14) 0.0201(11) Uani 1 1 d . . . N40 N 0.8460(3) 0.1801(2) 0.21345(14) 0.0181(11) Uani 1 1 d . . . N41 N 0.8476(3) 0.1455(2) 0.17597(14) 0.0199(11) Uani 1 1 d . . . N42 N 0.7892(3) -0.0023(2) 0.12082(15) 0.0242(12) Uani 1 1 d . . . N43 N 0.6983(3) 0.0184(2) 0.19715(14) 0.0198(11) Uani 1 1 d . . . N44 N 0.2755(3) -0.0656(2) 0.16070(14) 0.0190(11) Uani 1 1 d . . . Si1 Si 0.63434(11) -0.07648(8) 0.39445(5) 0.0264(4) Uani 1 1 d . . . Si2 Si 0.78575(10) -0.04901(9) 0.35700(6) 0.0249(4) Uani 1 1 d . . . Si3 Si 1.39328(10) 0.60940(8) 0.30102(6) 0.0250(4) Uani 1 1 d . . . Si4 Si 1.27213(11) 0.54020(9) 0.21668(6) 0.0285(4) Uani 1 1 d . . . Si5 Si 0.71049(10) 0.65647(8) 0.38750(5) 0.0210(4) Uani 1 1 d . . . Si6 Si 0.75345(10) 0.55547(8) 0.43868(5) 0.0201(4) Uani 1 1 d . . . Si7 Si 0.67590(10) 0.16828(8) 0.54115(5) 0.0188(4) Uani 1 1 d . . . Si8 Si 0.64631(10) 0.28502(8) 0.50071(5) 0.0199(4) Uani 1 1 d . . . Si9 Si 0.96110(10) 0.30807(9) 0.02077(5) 0.0236(4) Uani 1 1 d . . . Si10 Si 0.83116(10) 0.36552(8) 0.01396(5) 0.0200(4) Uani 1 1 d . . . Si11 Si 0.82967(12) 0.68634(9) 0.20280(7) 0.0386(5) Uani 1 1 d . . . Si12 Si 0.75569(11) 0.57213(10) 0.12706(6) 0.0308(4) Uani 1 1 d . . . Si13 Si 0.75856(11) -0.04032(9) 0.06580(6) 0.0310(4) Uani 1 1 d . . . Si14 Si 0.85420(11) -0.02461(9) 0.15776(6) 0.0278(4) Uani 1 1 d . . . Si15 Si 0.17203(10) -0.10718(8) 0.15228(5) 0.0258(4) Uani 1 1 d . . . Si16 Si 0.33215(10) -0.08911(8) 0.12816(6) 0.0257(4) Uani 1 1 d . . . Sn1 Sn 0.32438(2) 0.001437(19) 0.219520(12) 0.01931(10) Uani 1 1 d . . . Sn2 Sn 0.67120(2) 0.044518(19) 0.335678(13) 0.01761(10) Uani 1 1 d . . . Sn3 Sn 1.21172(2) 0.55799(2) 0.314484(13) 0.01959(10) Uani 1 1 d . . . Sn4 Sn 0.74723(2) 0.550494(19) 0.327085(12) 0.01608(9) Uani 1 1 d . . . Sn5 Sn 0.69229(2) 0.171170(19) 0.440759(12) 0.01626(9) Uani 1 1 d . . . Sn6 Sn 0.90290(2) 0.31758(2) 0.110506(13) 0.01856(10) Uani 1 1 d . . . Sn7 Sn 0.83963(2) 0.54672(2) 0.227661(13) 0.01884(10) Uani 1 1 d . . . Sn8 Sn 0.73540(2) 0.06446(2) 0.134345(13) 0.02045(10) 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 0.050(5) 0.034(4) 0.036(4) 0.003(3) 0.011(3) 0.024(4) C2 0.032(4) 0.037(4) 0.037(4) 0.004(3) 0.014(3) 0.022(3) C3 0.046(4) 0.045(4) 0.027(4) 0.009(3) 0.009(3) 0.031(4) C4 0.056(5) 0.027(4) 0.022(4) 0.003(3) 0.007(3) 0.014(4) C5 0.057(5) 0.020(4) 0.030(4) 0.003(3) 0.020(3) -0.002(3) C6 0.040(4) 0.050(5) 0.039(4) 0.005(4) 0.020(4) 0.002(4) C7 0.017(3) 0.014(3) 0.017(3) 0.001(2) 0.000(3) 0.008(3) C8 0.025(3) 0.021(3) 0.014(3) 0.001(3) 0.001(3) 0.013(3) C9 0.027(4) 0.022(3) 0.020(3) 0.002(3) 0.006(3) 0.012(3) C10 0.033(4) 0.035(4) 0.015(3) 0.001(3) -0.003(3) 0.016(3) C11 0.027(4) 0.028(4) 0.023(4) -0.006(3) -0.003(3) 0.013(3) C12 0.017(3) 0.019(3) 0.028(4) -0.005(3) 0.005(3) 0.004(3) C13 0.051(5) 0.039(4) 0.028(4) 0.004(3) -0.007(3) 0.010(4) C14 0.033(4) 0.051(5) 0.042(4) 0.025(4) 0.006(3) 0.018(4) C15 0.048(5) 0.063(5) 0.044(5) 0.005(4) 0.013(4) 0.032(4) C16 0.032(4) 0.029(4) 0.026(4) 0.006(3) 0.006(3) 0.016(3) C17 0.031(4) 0.026(4) 0.049(5) -0.007(3) 0.004(3) 0.004(3) C18 0.033(4) 0.043(4) 0.056(5) 0.024(4) 0.010(4) 0.010(4) C19 0.024(3) 0.019(3) 0.008(3) 0.000(2) -0.001(2) 0.006(3) C20 0.020(3) 0.021(3) 0.012(3) -0.001(2) -0.001(2) 0.014(3) C21 0.023(4) 0.027(4) 0.023(4) 0.001(3) 0.002(3) 0.007(3) C22 0.028(4) 0.034(4) 0.027(4) -0.006(3) -0.003(3) 0.019(3) C23 0.038(4) 0.020(3) 0.026(4) -0.001(3) -0.005(3) 0.016(3) C24 0.030(4) 0.019(3) 0.026(4) 0.003(3) 0.000(3) 0.008(3) C25 0.034(4) 0.027(4) 0.016(3) 0.005(3) 0.007(3) 0.012(3) C26 0.036(4) 0.036(4) 0.023(4) -0.003(3) 0.005(3) 0.011(3) C27 0.033(4) 0.035(4) 0.015(3) 0.007(3) 0.002(3) 0.016(3) C28 0.028(4) 0.025(4) 0.035(4) -0.002(3) 0.009(3) 0.013(3) C29 0.028(4) 0.032(4) 0.036(4) 0.013(3) 0.010(3) 0.019(3) C30 0.029(4) 0.021(4) 0.051(5) -0.002(3) 0.013(3) 0.004(3) C31 0.015(3) 0.016(3) 0.007(3) -0.003(2) -0.001(2) 0.003(3) C32 0.015(3) 0.019(3) 0.014(3) 0.000(2) -0.003(2) 0.006(3) C33 0.017(3) 0.018(3) 0.016(3) -0.004(3) 0.001(3) 0.004(3) C34 0.018(3) 0.030(4) 0.019(3) -0.003(3) -0.002(3) 0.012(3) C35 0.015(3) 0.027(4) 0.023(3) 0.007(3) 0.004(3) 0.003(3) C36 0.025(4) 0.013(3) 0.023(3) 0.001(3) 0.001(3) 0.003(3) C37 0.049(4) 0.025(4) 0.026(4) -0.002(3) 0.002(3) 0.024(3) C38 0.039(4) 0.024(3) 0.026(4) -0.004(3) 0.001(3) 0.015(3) C39 0.032(4) 0.037(4) 0.030(4) -0.001(3) 0.004(3) 0.018(3) C40 0.036(4) 0.032(4) 0.017(3) 0.001(3) 0.007(3) 0.015(3) C41 0.033(4) 0.024(3) 0.016(3) 0.003(3) 0.000(3) 0.010(3) C42 0.032(4) 0.030(4) 0.027(4) 0.011(3) 0.008(3) 0.007(3) C43 0.020(3) 0.014(3) 0.013(3) -0.004(2) 0.004(2) 0.008(3) C44 0.014(3) 0.010(3) 0.019(3) 0.002(2) 0.001(2) 0.006(3) C45 0.026(4) 0.026(3) 0.009(3) 0.000(3) -0.002(3) 0.009(3) C46 0.024(4) 0.021(3) 0.020(3) 0.005(3) 0.009(3) 0.007(3) C47 0.016(3) 0.024(3) 0.021(3) -0.002(3) 0.002(3) 0.003(3) C48 0.020(3) 0.020(3) 0.013(3) -0.001(3) -0.002(3) 0.003(3) C49 0.014(3) 0.024(3) 0.010(3) -0.003(3) -0.005(2) 0.009(3) C50 0.013(3) 0.013(3) 0.016(3) -0.001(2) -0.001(2) 0.006(3) C51 0.023(3) 0.022(3) 0.024(4) 0.003(3) 0.005(3) 0.010(3) C52 0.017(3) 0.023(3) 0.032(4) -0.001(3) -0.003(3) 0.005(3) C53 0.028(4) 0.030(4) 0.017(3) -0.007(3) -0.007(3) 0.010(3) C54 0.031(4) 0.021(3) 0.018(3) 0.001(3) 0.005(3) 0.013(3) C55 0.018(3) 0.018(3) 0.013(3) 0.002(2) 0.002(2) 0.003(3) C56 0.019(3) 0.016(3) 0.017(3) 0.001(3) 0.008(3) 0.003(3) C57 0.015(3) 0.032(4) 0.033(4) -0.006(3) 0.006(3) 0.005(3) C58 0.021(4) 0.023(4) 0.043(4) -0.006(3) 0.002(3) -0.001(3) C59 0.022(4) 0.019(3) 0.038(4) -0.003(3) 0.008(3) 0.001(3) C60 0.022(4) 0.025(3) 0.025(4) -0.003(3) 0.006(3) 0.007(3) C61 0.030(4) 0.023(3) 0.029(4) 0.004(3) 0.001(3) 0.014(3) C62 0.030(4) 0.041(4) 0.027(4) 0.012(3) 0.005(3) 0.018(3) C63 0.033(4) 0.034(4) 0.023(4) 0.001(3) 0.000(3) 0.007(3) C64 0.032(4) 0.032(4) 0.037(4) 0.006(3) 0.018(3) 0.014(3) C65 0.033(4) 0.028(4) 0.024(4) -0.003(3) 0.003(3) 0.012(3) C66 0.055(5) 0.064(5) 0.043(5) 0.025(4) 0.030(4) 0.043(4) C67 0.038(4) 0.052(5) 0.017(3) 0.009(3) 0.006(3) 0.024(4) C68 0.044(4) 0.055(5) 0.027(4) 0.015(3) 0.008(3) 0.026(4) C69 0.049(5) 0.055(5) 0.048(5) 0.024(4) 0.016(4) 0.031(4) C70 0.087(6) 0.032(4) 0.074(6) 0.021(4) 0.052(5) 0.037(4) C71 0.064(5) 0.032(4) 0.073(6) 0.019(4) 0.034(4) 0.027(4) C72 0.082(6) 0.014(4) 0.058(5) -0.004(3) 0.012(5) -0.003(4) C73 0.015(3) 0.018(3) 0.012(3) 0.003(2) 0.002(2) 0.005(3) C74 0.020(3) 0.026(3) 0.012(3) 0.000(3) 0.002(3) 0.011(3) C75 0.029(4) 0.028(4) 0.019(3) 0.005(3) 0.003(3) 0.014(3) C76 0.031(4) 0.040(4) 0.031(4) 0.001(3) 0.003(3) 0.029(4) C77 0.018(3) 0.041(4) 0.027(4) 0.000(3) 0.007(3) 0.012(3) C78 0.020(3) 0.025(3) 0.022(3) -0.001(3) 0.008(3) 0.008(3) C79 0.023(3) 0.019(3) 0.011(3) 0.001(2) -0.001(3) 0.010(3) C80 0.022(3) 0.017(3) 0.011(3) 0.002(2) 0.006(3) 0.004(3) C81 0.034(4) 0.017(3) 0.033(4) 0.011(3) 0.011(3) 0.009(3) C82 0.040(4) 0.033(4) 0.018(3) 0.011(3) 0.007(3) 0.011(3) C83 0.039(4) 0.033(4) 0.009(3) 0.002(3) -0.004(3) 0.013(3) C84 0.027(4) 0.023(3) 0.024(4) -0.004(3) -0.003(3) 0.002(3) C85 0.031(4) 0.015(3) 0.013(3) -0.003(2) 0.005(3) 0.011(3) C86 0.022(3) 0.018(3) 0.017(3) 0.004(3) 0.008(3) 0.003(3) C87 0.035(4) 0.015(3) 0.019(3) 0.003(3) 0.016(3) 0.008(3) C88 0.038(4) 0.024(4) 0.013(3) -0.004(3) 0.006(3) 0.006(3) C89 0.026(4) 0.026(4) 0.024(4) -0.005(3) 0.000(3) 0.004(3) C90 0.026(4) 0.021(3) 0.023(3) -0.004(3) 0.007(3) 0.005(3) C91 0.019(3) 0.016(3) 0.016(3) 0.003(3) 0.002(3) 0.004(3) C92 0.017(3) 0.014(3) 0.013(3) 0.003(2) -0.001(2) 0.006(3) C93 0.021(3) 0.026(4) 0.018(3) 0.003(3) 0.002(3) 0.007(3) C94 0.024(4) 0.029(4) 0.018(3) 0.007(3) 0.007(3) 0.005(3) C95 0.021(3) 0.025(4) 0.023(3) 0.008(3) 0.005(3) 0.004(3) C96 0.032(4) 0.018(3) 0.019(3) 0.001(3) 0.005(3) 0.009(3) C97 0.046(4) 0.042(4) 0.026(4) 0.011(3) 0.006(3) 0.030(4) C98 0.040(4) 0.045(4) 0.044(4) 0.001(4) 0.012(4) 0.025(4) C99 0.057(5) 0.030(4) 0.060(5) 0.019(4) 0.010(4) 0.029(4) C100 0.042(4) 0.033(4) 0.038(4) -0.015(3) 0.009(3) 0.013(4) C101 0.074(6) 0.051(5) 0.023(4) -0.012(3) 0.000(4) 0.029(5) C102 0.057(5) 0.042(4) 0.026(4) -0.008(3) 0.013(4) 0.000(4) C103 0.016(3) 0.013(3) 0.024(3) -0.006(3) 0.001(3) 0.000(3) C104 0.018(3) 0.014(3) 0.016(3) -0.002(2) -0.001(3) 0.003(3) C105 0.039(4) 0.022(4) 0.026(4) 0.002(3) 0.009(3) 0.001(3) C106 0.032(4) 0.017(3) 0.034(4) 0.000(3) 0.004(3) -0.010(3) C107 0.044(4) 0.021(4) 0.026(4) -0.006(3) 0.003(3) -0.005(3) C108 0.041(4) 0.018(3) 0.015(3) -0.003(3) 0.000(3) 0.005(3) C109 0.022(3) 0.021(3) 0.019(3) 0.009(3) 0.007(3) 0.011(3) C110 0.016(3) 0.027(3) 0.014(3) -0.001(3) 0.001(2) 0.013(3) C111 0.020(3) 0.028(4) 0.022(3) 0.002(3) 0.003(3) 0.005(3) C112 0.014(3) 0.034(4) 0.029(4) 0.007(3) 0.006(3) 0.006(3) C113 0.039(4) 0.031(4) 0.022(4) 0.004(3) 0.015(3) 0.018(3) C114 0.034(4) 0.020(3) 0.016(3) -0.001(3) 0.009(3) 0.009(3) C115 0.029(4) 0.029(4) 0.036(4) -0.003(3) 0.015(3) 0.005(3) C116 0.048(5) 0.035(4) 0.038(4) -0.004(3) 0.015(4) 0.018(4) C117 0.062(5) 0.030(4) 0.028(4) -0.003(3) 0.022(4) 0.011(4) C118 0.023(4) 0.039(4) 0.041(4) -0.003(3) 0.008(3) 0.003(3) C119 0.033(4) 0.025(4) 0.045(4) -0.007(3) 0.010(3) -0.010(3) C120 0.030(4) 0.056(5) 0.044(5) -0.001(4) -0.005(3) 0.009(4) C121 0.026(4) 0.028(4) 0.028(4) 0.000(3) 0.008(3) 0.015(3) C122 0.037(4) 0.034(4) 0.021(4) -0.002(3) 0.007(3) 0.021(3) C123 0.034(4) 0.040(4) 0.025(4) -0.011(3) -0.007(3) 0.017(4) C124 0.038(4) 0.020(4) 0.054(5) 0.000(3) 0.014(4) 0.010(3) C125 0.059(5) 0.021(4) 0.032(4) 0.010(3) 0.019(4) 0.022(4) C126 0.038(4) 0.033(4) 0.029(4) -0.003(3) -0.001(3) 0.022(4) C127 0.040(4) 0.054(5) 0.031(4) 0.007(4) 0.006(3) 0.021(4) C128 0.054(5) 0.045(5) 0.031(4) 0.011(3) 0.024(4) 0.024(4) C129 0.046(5) 0.038(4) 0.019(4) 0.013(3) 0.020(3) 0.022(4) C130 0.051(5) 0.043(4) 0.018(4) -0.004(3) 0.005(3) 0.020(4) C131 0.059(5) 0.071(6) 0.023(4) -0.009(4) 0.000(4) 0.033(5) C132 0.091(7) 0.085(7) 0.016(4) 0.003(4) 0.001(4) 0.066(6) C133 0.100(7) 0.058(5) 0.023(4) 0.006(4) 0.025(4) 0.051(6) C134 0.036(4) 0.032(4) 0.048(5) 0.005(3) 0.018(3) 0.013(3) C135 0.070(6) 0.033(4) 0.032(4) 0.009(3) -0.005(4) 0.024(4) C136 0.074(6) 0.046(5) 0.027(4) 0.012(4) 0.010(4) 0.031(5) C137 0.069(6) 0.027(4) 0.046(5) 0.001(4) 0.007(4) 0.015(4) C138 0.085(7) 0.035(5) 0.054(6) 0.002(4) 0.000(5) 0.015(5) C139 0.077(6) 0.051(5) 0.052(5) 0.013(4) 0.011(5) 0.026(5) C140 0.084(7) 0.034(5) 0.047(5) 0.004(4) -0.015(5) 0.026(5) C141 0.084(7) 0.050(5) 0.054(5) 0.015(4) 0.016(5) 0.028(5) C142 0.037(5) 0.048(5) 0.032(4) -0.011(4) 0.003(3) 0.015(4) C143 0.071(6) 0.067(6) 0.066(6) 0.003(5) 0.028(5) 0.045(6) C144 0.058(6) 0.101(7) 0.021(4) -0.019(4) -0.016(4) 0.059(6) C145 0.062(7) 0.086(8) 0.065(7) -0.001(6) -0.001(5) 0.041(6) C146 0.101(8) 0.070(7) 0.060(6) 0.024(5) 0.037(6) 0.056(6) C147 0.066(6) 0.081(7) 0.073(7) -0.011(6) 0.010(6) 0.046(6) C148 0.125(9) 0.095(8) 0.090(7) 0.040(6) 0.078(7) 0.088(7) C149 0.067(6) 0.035(4) 0.028(4) 0.006(3) 0.011(4) 0.027(4) C150 0.040(5) 0.032(4) 0.048(5) 0.001(4) -0.009(4) 0.013(4) C151 0.044(5) 0.050(5) 0.055(5) 0.013(4) 0.015(4) 0.026(4) C152 0.073(6) 0.051(5) 0.037(5) 0.002(4) 0.003(5) 0.025(5) C153 0.035(5) 0.039(5) 0.069(6) 0.016(4) -0.007(4) 0.012(4) C154 0.061(6) 0.030(4) 0.068(6) 0.014(4) 0.035(5) 0.022(4) C155 0.060(6) 0.066(6) 0.102(8) -0.003(5) -0.008(5) 0.037(5) C156 0.034(5) 0.033(4) 0.075(6) 0.013(4) 0.015(4) 0.006(4) C157 0.054(5) 0.050(5) 0.067(6) 0.009(4) 0.022(5) 0.036(5) C158 0.054(5) 0.036(5) 0.084(7) 0.032(5) 0.037(5) 0.023(4) C159 0.050(6) 0.047(5) 0.083(7) 0.025(5) 0.014(5) 0.020(5) C160 0.057(6) 0.057(6) 0.067(6) 0.031(5) 0.011(5) 0.034(5) C161 0.053(6) 0.039(5) 0.105(8) 0.024(5) 0.013(5) 0.019(4) C162 0.099(7) 0.075(7) 0.056(6) -0.003(5) 0.027(5) 0.049(6) C163 0.058(5) 0.054(5) 0.045(5) -0.003(4) -0.002(4) 0.032(5) C164 0.044(5) 0.050(5) 0.059(5) 0.001(4) 0.021(4) 0.017(4) C165 0.083(7) 0.093(8) 0.120(9) 0.061(7) 0.063(7) 0.060(6) C166 0.104(8) 0.083(7) 0.098(8) 0.053(6) 0.071(7) 0.059(7) C167 0.077(7) 0.063(6) 0.073(7) 0.033(5) 0.019(5) 0.038(6) C168 0.059(6) 0.067(6) 0.068(6) 0.003(5) 0.001(5) 0.040(5) C169 0.097(8) 0.079(7) 0.068(6) 0.025(5) 0.029(6) 0.041(6) C170 0.108(9) 0.081(8) 0.051(7) -0.019(6) 0.014(6) 0.023(7) C171 0.078(8) 0.053(6) 0.084(8) -0.020(6) -0.027(6) 0.031(6) C172 0.100(11) 0.139(13) 0.176(14) 0.079(10) 0.063(10) 0.057(10) C173 0.117(13) 0.121(13) 0.23(2) 0.052(13) 0.077(13) 0.032(11) C174 0.079(10) 0.056(8) 0.223(18) 0.029(9) -0.015(10) 0.007(7) C175 0.130(11) 0.055(7) 0.061(7) 0.014(5) -0.028(7) 0.016(8) C176 0.185(14) 0.141(12) 0.228(16) -0.065(11) -0.149(12) 0.119(11) Cl1 0.0314(9) 0.0170(8) 0.0293(9) -0.0008(7) -0.0063(7) 0.0081(7) Cl2 0.0165(7) 0.0209(8) 0.0161(7) -0.0001(6) 0.0025(6) 0.0066(6) Cl3 0.0182(8) 0.0200(7) 0.0159(7) -0.0023(6) 0.0013(6) 0.0066(6) Cl4 0.0226(8) 0.0253(8) 0.0341(9) 0.0101(7) 0.0066(7) 0.0108(7) Li1 0.023(6) 0.030(6) 0.017(5) 0.008(5) 0.004(4) 0.008(5) Li2 0.021(5) 0.016(5) 0.022(6) 0.000(4) -0.005(4) 0.007(4) Li3 0.019(5) 0.028(6) 0.016(5) -0.004(4) 0.003(4) 0.003(5) Li4 0.030(6) 0.021(5) 0.025(6) -0.011(4) 0.006(5) 0.007(5) Li5 0.026(6) 0.014(5) 0.010(5) -0.001(4) 0.001(4) 0.003(4) Li6 0.023(6) 0.017(5) 0.022(6) 0.009(4) 0.008(4) 0.007(5) Li7 0.021(5) 0.017(5) 0.014(5) 0.006(4) 0.009(4) -0.002(4) Li8 0.021(6) 0.020(5) 0.020(5) 0.001(4) 0.007(4) 0.003(5) N1 0.023(3) 0.018(3) 0.014(3) 0.000(2) 0.005(2) 0.010(2) N2 0.020(3) 0.014(2) 0.015(3) 0.004(2) 0.006(2) 0.006(2) N3 0.025(3) 0.015(3) 0.020(3) 0.001(2) 0.002(2) 0.006(2) N4 0.013(3) 0.017(3) 0.018(3) 0.002(2) 0.005(2) 0.006(2) N5 0.019(3) 0.017(3) 0.024(3) 0.000(2) 0.007(2) 0.006(2) N6 0.020(3) 0.014(3) 0.020(3) -0.002(2) 0.005(2) 0.002(2) N7 0.020(3) 0.023(3) 0.025(3) 0.007(2) 0.012(2) 0.011(2) N8 0.013(3) 0.026(3) 0.020(3) 0.004(2) 0.005(2) 0.009(2) N9 0.015(3) 0.016(3) 0.014(3) 0.000(2) 0.000(2) 0.004(2) N10 0.016(3) 0.015(3) 0.020(3) 0.004(2) 0.006(2) 0.002(2) N11 0.015(3) 0.018(3) 0.020(3) -0.002(2) 0.001(2) 0.006(2) N12 0.013(3) 0.019(3) 0.016(3) 0.001(2) 0.004(2) 0.003(2) N13 0.017(3) 0.015(3) 0.021(3) 0.002(2) 0.011(2) 0.009(2) N14 0.016(3) 0.011(2) 0.018(3) -0.002(2) 0.006(2) 0.004(2) N15 0.016(3) 0.021(3) 0.013(3) -0.002(2) 0.000(2) 0.010(2) N16 0.016(3) 0.019(3) 0.007(2) -0.002(2) -0.0013(19) 0.009(2) N17 0.016(3) 0.014(2) 0.009(2) -0.0022(19) 0.000(2) 0.004(2) N18 0.020(3) 0.018(3) 0.014(3) -0.001(2) 0.000(2) 0.007(2) N19 0.023(3) 0.015(3) 0.012(3) 0.003(2) 0.001(2) 0.009(2) N20 0.015(3) 0.013(2) 0.017(3) 0.005(2) 0.005(2) 0.004(2) N21 0.028(3) 0.018(3) 0.008(3) 0.001(2) 0.003(2) 0.007(2) N22 0.020(3) 0.015(3) 0.016(3) -0.003(2) 0.001(2) 0.007(2) N23 0.017(3) 0.020(3) 0.012(3) 0.000(2) 0.000(2) 0.007(2) N24 0.019(3) 0.010(2) 0.015(3) 0.003(2) 0.006(2) 0.004(2) N25 0.022(3) 0.013(3) 0.020(3) 0.003(2) 0.008(2) 0.004(2) N26 0.027(3) 0.014(3) 0.010(3) -0.002(2) 0.004(2) 0.005(2) N27 0.027(3) 0.016(3) 0.018(3) 0.001(2) 0.009(2) 0.007(2) N28 0.020(3) 0.017(3) 0.019(3) 0.004(2) 0.004(2) 0.009(2) N29 0.016(3) 0.015(2) 0.016(3) -0.002(2) 0.003(2) 0.006(2) N30 0.019(3) 0.012(3) 0.021(3) -0.002(2) 0.005(2) 0.004(2) N31 0.036(3) 0.019(3) 0.024(3) 0.005(2) 0.007(2) 0.010(3) N32 0.020(3) 0.016(3) 0.016(3) 0.002(2) 0.006(2) 0.010(2) N33 0.026(3) 0.017(3) 0.013(3) 0.003(2) 0.005(2) 0.008(2) N34 0.021(3) 0.017(3) 0.016(3) -0.003(2) 0.007(2) 0.005(2) N35 0.016(3) 0.017(3) 0.022(3) 0.004(2) 0.006(2) 0.005(2) N36 0.018(3) 0.016(3) 0.016(3) 0.002(2) 0.002(2) 0.003(2) N37 0.020(3) 0.018(3) 0.013(3) 0.000(2) -0.002(2) 0.000(2) N38 0.021(3) 0.018(3) 0.017(3) -0.001(2) 0.006(2) 0.005(2) N39 0.023(3) 0.019(3) 0.013(3) 0.000(2) 0.006(2) 0.003(2) N40 0.027(3) 0.014(3) 0.015(3) 0.002(2) 0.009(2) 0.008(2) N41 0.030(3) 0.014(3) 0.013(3) 0.000(2) 0.006(2) 0.004(2) N42 0.034(3) 0.014(3) 0.030(3) 0.002(2) 0.016(2) 0.012(2) N43 0.023(3) 0.016(3) 0.014(3) -0.009(2) 0.003(2) 0.003(2) N44 0.023(3) 0.017(3) 0.012(3) -0.004(2) -0.002(2) 0.006(2) Si1 0.0335(11) 0.0191(9) 0.0202(9) 0.0035(7) 0.0081(8) 0.0028(8) Si2 0.0308(10) 0.0231(9) 0.0240(10) 0.0035(8) 0.0051(8) 0.0142(8) Si3 0.0213(10) 0.0209(9) 0.0329(10) 0.0074(8) 0.0074(8) 0.0073(8) Si4 0.0305(11) 0.0367(11) 0.0245(10) 0.0058(8) 0.0087(8) 0.0186(9) Si5 0.0213(9) 0.0169(9) 0.0260(10) 0.0006(7) 0.0073(7) 0.0083(8) Si6 0.0218(9) 0.0197(9) 0.0158(9) -0.0018(7) 0.0020(7) 0.0065(8) Si7 0.0240(9) 0.0206(9) 0.0124(8) 0.0030(7) 0.0023(7) 0.0099(8) Si8 0.0257(10) 0.0187(9) 0.0165(9) 0.0005(7) 0.0026(7) 0.0110(8) Si9 0.0296(10) 0.0253(10) 0.0200(9) 0.0035(8) 0.0103(8) 0.0135(8) Si10 0.0213(9) 0.0193(9) 0.0170(9) 0.0021(7) 0.0050(7) 0.0052(8) Si11 0.0546(13) 0.0206(10) 0.0477(13) 0.0116(9) 0.0268(11) 0.0156(10) Si12 0.0357(11) 0.0403(11) 0.0253(10) 0.0127(9) 0.0102(9) 0.0222(10) Si13 0.0444(12) 0.0225(10) 0.0224(10) -0.0047(8) 0.0089(9) 0.0096(9) Si14 0.0337(11) 0.0252(10) 0.0300(10) 0.0060(8) 0.0096(8) 0.0162(9) Si15 0.0245(10) 0.0216(9) 0.0229(10) -0.0038(8) 0.0010(8) 0.0024(8) Si16 0.0292(10) 0.0217(9) 0.0229(10) -0.0040(8) 0.0079(8) 0.0067(8) Sn1 0.0229(2) 0.0153(2) 0.0139(2) -0.00163(17) 0.00189(18) 0.00256(19) Sn2 0.0173(2) 0.0162(2) 0.0168(2) 0.00037(17) 0.00348(17) 0.00422(18) Sn3 0.0188(2) 0.0162(2) 0.0219(2) 0.00010(18) 0.00556(18) 0.00477(18) Sn4 0.0177(2) 0.0148(2) 0.0153(2) 0.00069(17) 0.00328(17) 0.00617(18) Sn5 0.0191(2) 0.0151(2) 0.0131(2) 0.00017(17) 0.00214(17) 0.00589(18) Sn6 0.0229(2) 0.0180(2) 0.0171(2) 0.00360(17) 0.00750(18) 0.00910(19) Sn7 0.0209(2) 0.0161(2) 0.0181(2) 0.00014(17) 0.00611(18) 0.00533(19) Sn8 0.0288(2) 0.0169(2) 0.0146(2) -0.00059(17) 0.00177(18) 0.0092(2) #----------------------------------------------------------------------------# # 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 Si2 1.886(6) . ? C1 H1 0.96 . ? C1 H2 0.96 . ? C1 H3 0.96 . ? C2 Si2 1.858(6) . ? C2 H4 0.96 . ? C2 H5 0.96 . ? C2 H6 0.96 . ? C3 Si2 1.864(6) . ? C3 H7 0.96 . ? C3 H8 0.96 . ? C3 H9 0.96 . ? C4 Si1 1.867(6) . ? C4 H10 0.96 . ? C4 H11 0.96 . ? C4 H12 0.96 . ? C5 Si1 1.868(6) . ? C5 H13 0.96 . ? C5 H14 0.96 . ? C5 H15 0.96 . ? C6 Si1 1.869(7) . ? C6 H16 0.96 . ? C6 H17 0.96 . ? C6 H18 0.96 . ? C7 N6 1.368(7) . ? C7 C8 1.392(7) . ? C7 C12 1.400(7) . ? C8 N4 1.372(6) . ? C8 C9 1.419(7) . ? C9 C10 1.373(7) . ? C9 H22 0.93 . ? C10 C11 1.399(8) . ? C10 H21 0.93 . ? C11 C12 1.373(8) . ? C11 H20 0.93 . ? C12 H19 0.93 . ? C13 Si4 1.862(6) . ? C13 H23 0.96 . ? C13 H24 0.96 . ? C13 H25 0.96 . ? C14 Si4 1.863(6) . ? C14 H26 0.96 . ? C14 H27 0.96 . ? C14 H28 0.96 . ? C15 Si4 1.861(6) . ? C15 H29 0.96 . ? C15 H30 0.96 . ? C15 H31 0.96 . ? C16 Si3 1.871(6) . ? C16 H32 0.96 . ? C16 H33 0.96 . ? C16 H34 0.96 . ? C17 Si3 1.883(6) . ? C17 H35 0.96 . ? C17 H36 0.96 . ? C17 H37 0.96 . ? C18 Si3 1.866(6) . ? C18 H38 0.96 . ? C18 H39 0.96 . ? C18 H40 0.96 . ? C19 N10 1.376(7) . ? C19 C24 1.398(7) . ? C19 C20 1.410(7) . ? C20 N8 1.368(6) . ? C20 C21 1.408(7) . ? C21 C22 1.357(8) . ? C21 H44 0.93 . ? C22 C23 1.418(8) . ? C22 H43 0.93 . ? C23 C24 1.353(8) . ? C23 H42 0.93 . ? C24 H41 0.93 . ? C25 Si6 1.844(6) . ? C25 H45 0.96 . ? C25 H46 0.96 . ? C25 H47 0.96 . ? C26 Si6 1.873(6) . ? C26 H48 0.96 . ? C26 H49 0.96 . ? C26 H50 0.96 . ? C27 Si6 1.859(6) . ? C27 H51 0.96 . ? C27 H52 0.96 . ? C27 H53 0.96 . ? C28 Si5 1.869(6) . ? C28 H54 0.96 . ? C28 H55 0.96 . ? C28 H56 0.96 . ? C29 Si5 1.864(6) . ? C29 H57 0.96 . ? C29 H58 0.96 . ? C29 H59 0.96 . ? C30 Si5 1.884(6) . ? C30 H60 0.96 . ? C30 H61 0.96 . ? C30 H62 0.96 . ? C31 N17 1.360(6) . ? C31 C36 1.394(7) . ? C31 C32 1.399(7) . ? C32 N15 1.378(7) . ? C32 C33 1.402(7) . ? C33 C34 1.358(7) . ? C33 H66 0.93 . ? C34 C35 1.434(8) . ? C34 H65 0.93 . ? C35 C36 1.372(8) . ? C35 H64 0.93 . ? C36 H63 0.93 . ? C37 Si8 1.867(6) . ? C37 H67 0.96 . ? C37 H68 0.96 . ? C37 H69 0.96 . ? C38 Si8 1.879(6) . ? C38 H70 0.96 . ? C38 H71 0.96 . ? C38 H72 0.96 . ? C39 Si8 1.901(6) . ? C39 H73 0.96 . ? C39 H74 0.96 . ? C39 H75 0.96 . ? C40 Si7 1.876(5) . ? C40 H76 0.96 . ? C40 H77 0.96 . ? C40 H78 0.96 . ? C41 Si7 1.887(6) . ? C41 H79 0.96 . ? C41 H80 0.96 . ? C41 H81 0.96 . ? C42 Si7 1.875(6) . ? C42 H82 0.96 . ? C42 H83 0.96 . ? C42 H84 0.96 . ? C43 C44 1.379(7) . ? C43 N23 1.386(7) . ? C43 C48 1.409(7) . ? C44 N21 1.373(7) . ? C44 C45 1.405(7) . ? C45 C46 1.360(7) . ? C45 H88 0.93 . ? C46 C47 1.422(7) . ? C46 H87 0.93 . ? C47 C48 1.348(7) . ? C47 H86 0.93 . ? C48 H85 0.93 . ? C49 N19 1.365(6) . ? C49 C50 1.389(7) . ? C49 C54 1.419(7) . ? C50 N24 1.368(6) . ? C50 C51 1.408(7) . ? C51 C52 1.365(7) . ? C51 H92 0.93 . ? C52 C53 1.433(8) . ? C52 H91 0.93 . ? C53 C54 1.366(8) . ? C53 H90 0.93 . ? C54 H89 0.93 . ? C55 C56 1.374(7) . ? C55 N13 1.382(7) . ? C55 C60 1.415(7) . ? C56 N11 1.387(6) . ? C56 C57 1.389(7) . ? C57 C58 1.353(8) . ? C57 H96 0.93 . ? C58 C59 1.396(8) . ? C58 H95 0.93 . ? C59 C60 1.359(8) . ? C59 H94 0.93 . ? C60 H93 0.93 . ? C61 Si10 1.874(6) . ? C61 H97 0.96 . ? C61 H98 0.96 . ? C61 H99 0.96 . ? C62 Si10 1.862(6) . ? C62 H100 0.96 . ? C62 H101 0.96 . ? C62 H102 0.96 . ? C63 Si10 1.879(6) . ? C63 H103 0.96 . ? C63 H104 0.96 . ? C63 H105 0.96 . ? C64 Si9 1.866(6) . ? C64 H106 0.96 . ? C64 H107 0.96 . ? C64 H108 0.96 . ? C65 Si9 1.865(6) . ? C65 H109 0.96 . ? C65 H110 0.96 . ? C65 H111 0.96 . ? C66 Si9 1.872(6) . ? C66 H112 0.96 . ? C66 H113 0.96 . ? C66 H114 0.96 . ? C67 Si12 1.868(6) . ? C67 H115 0.96 . ? C67 H116 0.96 . ? C67 H117 0.96 . ? C68 Si12 1.872(6) . ? C68 H118 0.96 . ? C68 H119 0.96 . ? C68 H120 0.96 . ? C69 Si12 1.873(6) . ? C69 H121 0.96 . ? C69 H122 0.96 . ? C69 H123 0.96 . ? C70 Si11 1.878(7) . ? C70 H124 0.96 . ? C70 H125 0.96 . ? C70 H126 0.96 . ? C71 Si11 1.875(7) . ? C71 H127 0.96 . ? C71 H128 0.96 . ? C71 H129 0.96 . ? C72 Si11 1.855(7) . ? C72 H130 0.96 . ? C72 H131 0.96 . ? C72 H132 0.96 . ? C73 N34 1.372(6) . ? C73 C74 1.396(7) . ? C73 C78 1.419(7) . ? C74 N32 1.351(7) . ? C74 C75 1.405(7) . ? C75 C76 1.375(8) . ? C75 H136 0.93 . ? C76 C77 1.407(8) . ? C76 H135 0.93 . ? C77 C78 1.352(8) . ? C77 H134 0.93 . ? C78 H133 0.93 . ? C79 N37 1.358(7) . ? C79 C80 1.395(7) . ? C79 C84 1.409(7) . ? C80 N35 1.364(6) . ? C80 C81 1.396(8) . ? C81 C82 1.376(8) . ? C81 H140 0.93 . ? C82 C83 1.375(8) . ? C82 H139 0.93 . ? C83 C84 1.351(8) . ? C83 H138 0.93 . ? C84 H137 0.93 . ? C85 N38 1.374(6) . ? C85 C86 1.396(7) . ? C85 C90 1.408(7) . ? C86 N26 1.362(7) . ? C86 C87 1.394(7) . ? C87 C88 1.364(8) . ? C87 H144 0.93 . ? C88 C89 1.415(8) . ? C88 H143 0.93 . ? C89 C90 1.368(7) . ? C89 H142 0.93 . ? C90 H141 0.93 . ? C91 N30 1.376(7) . ? C91 C92 1.395(7) . ? C91 C96 1.412(7) . ? C92 N28 1.370(7) . ? C92 C93 1.408(7) . ? C93 C94 1.347(8) . ? C93 H148 0.93 . ? C94 C95 1.413(8) . ? C94 H147 0.93 . ? C95 C96 1.349(8) . ? C95 H146 0.93 . ? C96 H145 0.93 . ? C97 Si14 1.874(6) . ? C97 H149 0.96 . ? C97 H150 0.96 . ? C97 H151 0.96 . ? C98 Si14 1.864(6) . ? C98 H152 0.96 . ? C98 H153 0.96 . ? C98 H154 0.96 . ? C99 Si14 1.872(6) . ? C99 H155 0.96 . ? C99 H156 0.96 . ? C99 H157 0.96 . ? C100 Si13 1.862(6) . ? C100 H158 0.96 . ? C100 H159 0.96 . ? C100 H160 0.96 . ? C101 Si13 1.861(7) . ? C101 H161 0.96 . ? C101 H162 0.96 . ? C101 H163 0.96 . ? C102 Si13 1.859(7) . ? C102 H164 0.96 . ? C102 H165 0.96 . ? C102 H166 0.96 . ? C103 N43 1.357(7) . ? C103 C104 1.391(7) . ? C103 C108 1.409(7) . ? C104 N2 1.377(6) . ? C104 C105 1.392(8) . ? C105 C106 1.375(8) . ? C105 H170 0.93 . ? C106 C107 1.409(8) . ? C106 H169 0.93 . ? C107 C108 1.348(8) . ? C107 H168 0.93 . ? C108 H167 0.93 . ? C109 N41 1.348(7) . ? C109 C110 1.378(7) . ? C109 C114 1.422(7) . ? C110 N39 1.370(7) . ? C110 C111 1.405(7) . ? C111 C112 1.353(8) . ? C111 H174 0.93 . ? C112 C113 1.406(8) . ? C112 H173 0.93 . ? C113 C114 1.369(8) . ? C113 H172 0.93 . ? C114 H171 0.93 . ? C115 Si16 1.875(6) . ? C115 H175 0.96 . ? C115 H176 0.96 . ? C115 H177 0.96 . ? C116 Si16 1.865(7) . ? C116 H178 0.96 . ? C116 H179 0.96 . ? C116 H180 0.96 . ? C117 Si16 1.874(6) . ? C117 H181 0.96 . ? C117 H182 0.96 . ? C117 H183 0.96 . ? C118 Si15 1.868(6) . ? C118 H184 0.96 . ? C118 H185 0.96 . ? C118 H186 0.96 . ? C119 Si15 1.870(6) . ? C119 H187 0.96 . ? C119 H188 0.96 . ? C119 H189 0.96 . ? C120 Si15 1.858(7) . ? C120 H190 0.96 . ? C120 H191 0.96 . ? C120 H192 0.96 . ? C121 C122 1.368(8) . ? C121 C126 1.376(8) . ? C121 H200 0.93 . ? C122 C123 1.392(8) . ? C122 C127 1.510(9) . ? C123 C124 1.361(9) . ? C123 H196 0.93 . ? C124 C125 1.382(8) . ? C124 H195 0.93 . ? C125 C126 1.380(9) . ? C125 H194 0.93 . ? C126 H193 0.93 . ? C127 H197 0.96 . ? C127 H198 0.96 . ? C127 H199 0.96 . ? C128 C133 1.387(9) . ? C128 C129 1.390(9) . ? C128 H208 0.93 . ? C129 C130 1.385(9) . ? C129 C134 1.508(8) . ? C130 C131 1.374(9) . ? C130 H204 0.93 . ? C131 C132 1.410(10) . ? C131 H203 0.93 . ? C132 C133 1.362(10) . ? C132 H202 0.93 . ? C133 H201 0.93 . ? C134 H205 0.96 . ? C134 H206 0.96 . ? C134 H207 0.96 . ? C135 C136 1.356(9) . ? C135 C140 1.368(10) . ? C135 H216 0.93 . ? C136 C137 1.394(10) . ? C136 C141 1.448(10) . ? C137 C138 1.349(11) . ? C137 H212 0.93 . ? C138 C139 1.388(10) . ? C138 H211 0.93 . ? C139 C140 1.382(10) . ? C139 H210 0.93 . ? C140 H209 0.93 . ? C141 H213 0.96 . ? C141 H214 0.96 . ? C141 H215 0.96 . ? C142 C143 1.338(10) . ? C142 C147 1.452(11) . ? C142 H224 0.93 . ? C143 C144 1.407(10) . ? C143 C148 1.436(11) . ? C144 C145 1.320(11) . ? C144 H220 0.93 . ? C145 C146 1.460(12) . ? C145 H219 0.93 . ? C146 C147 1.282(10) . ? C146 H218 0.93 . ? C147 H217 0.93 . ? C148 H221 0.96 . ? C148 H222 0.96 . ? C148 H223 0.96 . ? C149 C154 1.360(9) . ? C149 C150 1.367(9) . ? C149 H232 0.93 . ? C150 C151 1.402(10) . ? C150 C155 1.495(9) . ? C151 C152 1.346(9) . ? C151 H228 0.93 . ? C152 C153 1.351(10) . ? C152 H227 0.93 . ? C153 C154 1.359(10) . ? C153 H226 0.93 . ? C154 H225 0.93 . ? C155 H229 0.96 . ? C155 H230 0.96 . ? C155 H231 0.96 . ? C156 C157 1.367(10) . ? C156 C161 1.413(11) . ? C156 H240 0.93 . ? C157 C158 1.387(10) . ? C157 C162 1.489(10) . ? C158 C159 1.385(10) . ? C158 H236 0.93 . ? C159 C160 1.401(10) . ? C159 H235 0.93 . ? C160 C161 1.379(10) . ? C160 H234 0.93 . ? C161 H233 0.93 . ? C162 H237 0.96 . ? C162 H238 0.96 . ? C162 H239 0.96 . ? C163 C168 1.372(10) . ? C163 C164 1.379(10) . ? C163 H248 0.93 . ? C164 C165 1.368(10) . ? C164 C169 1.487(10) . ? C165 C166 1.341(11) . ? C165 H244 0.93 . ? C166 C167 1.364(10) . ? C166 H243 0.93 . ? C167 C168 1.347(11) . ? C167 H242 0.93 . ? C168 H241 0.93 . ? C169 H245 0.96 . ? C169 H246 0.96 . ? C169 H247 0.96 . ? C170 C171 1.369(13) . ? C170 C175 1.415(13) . ? C170 H256 0.93 . ? C171 C172 1.369(14) . ? C171 C176 1.447(12) . ? C172 C173 1.297(16) . ? C172 H252 0.93 . ? C173 C174 1.371(17) . ? C173 H251 0.93 . ? C174 C175 1.379(16) . ? C174 H250 0.93 . ? C175 H249 0.93 . ? C176 H253 0.96 . ? C176 H254 0.96 . ? C176 H255 0.96 . ? Cl1 Li1 2.387(10) . ? Cl1 Sn1 2.5606(15) . ? Cl2 Li2 2.328(9) . ? Cl2 Li5 2.370(9) . ? Cl2 Li1 2.385(10) . ? Cl2 Li8 2.399(10) . ? Cl3 Li7 2.307(9) . ? Cl3 Li6 2.368(9) . ? Cl3 Li4 2.408(10) . ? Cl3 Li3 2.419(10) . ? Cl4 Li4 2.425(10) . ? Cl4 Sn3 2.5307(15) . ? Li1 N36 2.032(10) . ? Li1 N23 2.065(10) . ? Li1 N22 2.836(10) . ? Li1 Li5 3.340(13) . ? Li1 Li8 3.491(14) . ? Li2 N5 2.005(10) . ? Li2 N40 2.017(11) . ? Li2 N1 2.023(10) . ? Li2 Li3 3.322(13) . ? Li3 N10 1.998(10) . ? Li3 N6 2.040(11) . ? Li3 N39 2.062(10) . ? Li3 Li4 3.481(14) . ? Li4 N9 2.024(11) . ? Li4 N11 2.049(10) . ? Li4 N12 2.855(11) . ? Li4 Li6 3.366(14) . ? Li5 N22 2.009(10) . ? Li5 N18 2.020(10) . ? Li5 N17 2.049(10) . ? Li5 Li6 3.298(13) . ? Li6 N12 2.039(10) . ? Li6 N16 2.059(10) . ? Li6 N24 2.064(10) . ? Li7 N33 2.009(11) . ? Li7 N25 2.013(10) . ? Li7 N29 2.019(10) . ? Li7 Li8 3.335(13) . ? Li8 N35 2.027(10) . ? Li8 N34 2.046(10) . ? Li8 N38 2.060(10) . ? N1 N2 1.327(6) . ? N1 N43 1.336(6) . ? N2 Sn2 2.323(4) . ? N3 Si2 1.745(5) . ? N3 Si1 1.748(5) . ? N3 Sn2 2.093(4) . ? N4 N5 1.341(6) . ? N4 Sn2 2.264(4) . ? N5 N6 1.325(6) . ? N7 Si4 1.727(5) . ? N7 Si3 1.747(5) . ? N7 Sn3 2.088(4) . ? N8 N9 1.329(6) . ? N8 Sn3 2.263(5) . ? N9 N10 1.325(6) . ? N11 N12 1.321(6) . ? N12 N13 1.337(6) . ? N13 Sn4 2.238(4) . ? N14 Si5 1.739(4) . ? N14 Si6 1.745(5) . ? N14 Sn4 2.094(4) . ? N15 N16 1.346(6) . ? N15 Sn4 2.243(4) . ? N16 N17 1.324(6) . ? N18 N24 1.328(6) . ? N18 N19 1.352(6) . ? N19 Sn5 2.231(4) . ? N20 Si8 1.738(4) . ? N20 Si7 1.744(5) . ? N20 Sn5 2.101(4) . ? N21 N22 1.337(6) . ? N21 Sn5 2.265(4) . ? N22 N23 1.348(6) . ? N25 N38 1.316(6) . ? N25 N26 1.346(6) . ? N26 Sn6 2.263(5) . ? N27 Si10 1.724(5) . ? N27 Si9 1.758(5) . ? N27 Sn6 2.110(4) . ? N28 N29 1.344(6) . ? N28 Sn6 2.305(4) . ? N29 N30 1.334(6) . ? N30 Sn7 2.308(4) . ? N31 Si11 1.743(5) . ? N31 Si12 1.745(5) . ? N31 Sn7 2.094(5) . ? N32 N33 1.351(6) . ? N32 Sn7 2.268(4) . ? N33 N34 1.334(6) . ? N35 N36 1.335(6) . ? N36 N37 1.338(6) . ? N37 Sn1 2.288(5) . ? N39 N40 1.327(6) . ? N40 N41 1.351(6) . ? N41 Sn8 2.254(4) . ? N42 Si14 1.746(5) . ? N42 Si13 1.750(5) . ? N42 Sn8 2.097(4) . ? N43 Sn8 2.300(5) . ? N44 Si15 1.725(5) . ? N44 Si16 1.738(5) . ? N44 Sn1 2.094(4) . ? Si1 Sn2 3.1743(17) . ? Si3 Sn3 3.1785(17) . ? Si5 Sn4 3.2054(16) . ? Si7 Sn5 3.1569(16) . ? Si9 Sn6 3.1386(17) . ? Si11 Sn7 3.2160(19) . ? Si13 Sn8 3.2031(17) . ? Si15 Sn1 3.1923(16) . ? 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 Si2 C1 H1 109.5 . . ? Si2 C1 H2 109.5 . . ? H1 C1 H2 109.5 . . ? Si2 C1 H3 109.5 . . ? H1 C1 H3 109.5 . . ? H2 C1 H3 109.5 . . ? Si2 C2 H4 109.5 . . ? Si2 C2 H5 109.5 . . ? H4 C2 H5 109.5 . . ? Si2 C2 H6 109.5 . . ? H4 C2 H6 109.5 . . ? H5 C2 H6 109.5 . . ? Si2 C3 H7 109.5 . . ? Si2 C3 H8 109.5 . . ? H7 C3 H8 109.5 . . ? Si2 C3 H9 109.5 . . ? H7 C3 H9 109.5 . . ? H8 C3 H9 109.5 . . ? Si1 C4 H10 109.5 . . ? Si1 C4 H11 109.5 . . ? H10 C4 H11 109.5 . . ? Si1 C4 H12 109.5 . . ? H10 C4 H12 109.5 . . ? H11 C4 H12 109.5 . . ? Si1 C5 H13 109.5 . . ? Si1 C5 H14 109.5 . . ? H13 C5 H14 109.5 . . ? Si1 C5 H15 109.5 . . ? H13 C5 H15 109.5 . . ? H14 C5 H15 109.5 . . ? Si1 C6 H16 109.5 . . ? Si1 C6 H17 109.5 . . ? H16 C6 H17 109.5 . . ? Si1 C6 H18 109.5 . . ? H16 C6 H18 109.5 . . ? H17 C6 H18 109.5 . . ? N6 C7 C8 107.7(5) . . ? N6 C7 C12 130.5(5) . . ? C8 C7 C12 121.7(5) . . ? N4 C8 C7 106.6(5) . . ? N4 C8 C9 131.8(5) . . ? C7 C8 C9 121.6(5) . . ? C10 C9 C8 115.5(6) . . ? C10 C9 H22 122.3 . . ? C8 C9 H22 122.3 . . ? C9 C10 C11 122.8(6) . . ? C9 C10 H21 118.6 . . ? C11 C10 H21 118.6 . . ? C12 C11 C10 122.1(5) . . ? C12 C11 H20 119 . . ? C10 C11 H20 119 . . ? C11 C12 C7 116.4(6) . . ? C11 C12 H19 121.8 . . ? C7 C12 H19 121.8 . . ? Si4 C13 H23 109.5 . . ? Si4 C13 H24 109.5 . . ? H23 C13 H24 109.5 . . ? Si4 C13 H25 109.5 . . ? H23 C13 H25 109.5 . . ? H24 C13 H25 109.5 . . ? Si4 C14 H26 109.5 . . ? Si4 C14 H27 109.5 . . ? H26 C14 H27 109.5 . . ? Si4 C14 H28 109.5 . . ? H26 C14 H28 109.5 . . ? H27 C14 H28 109.5 . . ? Si4 C15 H29 109.5 . . ? Si4 C15 H30 109.5 . . ? H29 C15 H30 109.5 . . ? Si4 C15 H31 109.5 . . ? H29 C15 H31 109.5 . . ? H30 C15 H31 109.5 . . ? Si3 C16 H32 109.5 . . ? Si3 C16 H33 109.5 . . ? H32 C16 H33 109.5 . . ? Si3 C16 H34 109.5 . . ? H32 C16 H34 109.5 . . ? H33 C16 H34 109.5 . . ? Si3 C17 H35 109.5 . . ? Si3 C17 H36 109.5 . . ? H35 C17 H36 109.5 . . ? Si3 C17 H37 109.5 . . ? H35 C17 H37 109.5 . . ? H36 C17 H37 109.5 . . ? Si3 C18 H38 109.5 . . ? Si3 C18 H39 109.5 . . ? H38 C18 H39 109.5 . . ? Si3 C18 H40 109.5 . . ? H38 C18 H40 109.5 . . ? H39 C18 H40 109.5 . . ? N10 C19 C24 131.7(5) . . ? N10 C19 C20 106.8(5) . . ? C24 C19 C20 121.5(5) . . ? N8 C20 C21 132.6(5) . . ? N8 C20 C19 106.7(5) . . ? C21 C20 C19 120.5(5) . . ? C22 C21 C20 116.7(6) . . ? C22 C21 H44 121.7 . . ? C20 C21 H44 121.7 . . ? C21 C22 C23 122.6(6) . . ? C21 C22 H43 118.7 . . ? C23 C22 H43 118.7 . . ? C24 C23 C22 121.5(6) . . ? C24 C23 H42 119.3 . . ? C22 C23 H42 119.3 . . ? C23 C24 C19 117.2(6) . . ? C23 C24 H41 121.4 . . ? C19 C24 H41 121.4 . . ? Si6 C25 H45 109.5 . . ? Si6 C25 H46 109.5 . . ? H45 C25 H46 109.5 . . ? Si6 C25 H47 109.5 . . ? H45 C25 H47 109.5 . . ? H46 C25 H47 109.5 . . ? Si6 C26 H48 109.5 . . ? Si6 C26 H49 109.5 . . ? H48 C26 H49 109.5 . . ? Si6 C26 H50 109.5 . . ? H48 C26 H50 109.5 . . ? H49 C26 H50 109.5 . . ? Si6 C27 H51 109.5 . . ? Si6 C27 H52 109.5 . . ? H51 C27 H52 109.5 . . ? Si6 C27 H53 109.5 . . ? H51 C27 H53 109.5 . . ? H52 C27 H53 109.5 . . ? Si5 C28 H54 109.5 . . ? Si5 C28 H55 109.5 . . ? H54 C28 H55 109.5 . . ? Si5 C28 H56 109.5 . . ? H54 C28 H56 109.5 . . ? H55 C28 H56 109.5 . . ? Si5 C29 H57 109.5 . . ? Si5 C29 H58 109.5 . . ? H57 C29 H58 109.5 . . ? Si5 C29 H59 109.5 . . ? H57 C29 H59 109.5 . . ? H58 C29 H59 109.5 . . ? Si5 C30 H60 109.5 . . ? Si5 C30 H61 109.5 . . ? H60 C30 H61 109.5 . . ? Si5 C30 H62 109.5 . . ? H60 C30 H62 109.5 . . ? H61 C30 H62 109.5 . . ? N17 C31 C36 131.1(5) . . ? N17 C31 C32 108.2(5) . . ? C36 C31 C32 120.7(5) . . ? N15 C32 C31 106.1(5) . . ? N15 C32 C33 131.6(5) . . ? C31 C32 C33 122.3(5) . . ? C34 C33 C32 116.8(5) . . ? C34 C33 H66 121.6 . . ? C32 C33 H66 121.6 . . ? C33 C34 C35 121.3(5) . . ? C33 C34 H65 119.3 . . ? C35 C34 H65 119.3 . . ? C36 C35 C34 121.6(5) . . ? C36 C35 H64 119.2 . . ? C34 C35 H64 119.2 . . ? C35 C36 C31 117.3(5) . . ? C35 C36 H63 121.4 . . ? C31 C36 H63 121.4 . . ? Si8 C37 H67 109.5 . . ? Si8 C37 H68 109.5 . . ? H67 C37 H68 109.5 . . ? Si8 C37 H69 109.5 . . ? H67 C37 H69 109.5 . . ? H68 C37 H69 109.5 . . ? Si8 C38 H70 109.5 . . ? Si8 C38 H71 109.5 . . ? H70 C38 H71 109.5 . . ? Si8 C38 H72 109.5 . . ? H70 C38 H72 109.5 . . ? H71 C38 H72 109.5 . . ? Si8 C39 H73 109.5 . . ? Si8 C39 H74 109.5 . . ? H73 C39 H74 109.5 . . ? Si8 C39 H75 109.5 . . ? H73 C39 H75 109.5 . . ? H74 C39 H75 109.5 . . ? Si7 C40 H76 109.5 . . ? Si7 C40 H77 109.5 . . ? H76 C40 H77 109.5 . . ? Si7 C40 H78 109.5 . . ? H76 C40 H78 109.5 . . ? H77 C40 H78 109.5 . . ? Si7 C41 H79 109.5 . . ? Si7 C41 H80 109.5 . . ? H79 C41 H80 109.5 . . ? Si7 C41 H81 109.5 . . ? H79 C41 H81 109.5 . . ? H80 C41 H81 109.5 . . ? Si7 C42 H82 109.5 . . ? Si7 C42 H83 109.5 . . ? H82 C42 H83 109.5 . . ? Si7 C42 H84 109.5 . . ? H82 C42 H84 109.5 . . ? H83 C42 H84 109.5 . . ? C44 C43 N23 108.6(5) . . ? C44 C43 C48 120.8(5) . . ? N23 C43 C48 130.6(5) . . ? N21 C44 C43 106.4(5) . . ? N21 C44 C45 131.9(5) . . ? C43 C44 C45 121.6(5) . . ? C46 C45 C44 116.8(5) . . ? C46 C45 H88 121.6 . . ? C44 C45 H88 121.6 . . ? C45 C46 C47 121.8(5) . . ? C45 C46 H87 119.1 . . ? C47 C46 H87 119.1 . . ? C48 C47 C46 121.3(5) . . ? C48 C47 H86 119.4 . . ? C46 C47 H86 119.4 . . ? C47 C48 C43 117.7(5) . . ? C47 C48 H85 121.1 . . ? C43 C48 H85 121.1 . . ? N19 C49 C50 107.1(5) . . ? N19 C49 C54 131.9(5) . . ? C50 C49 C54 121.0(5) . . ? N24 C50 C49 107.6(4) . . ? N24 C50 C51 130.4(5) . . ? C49 C50 C51 122.0(5) . . ? C52 C51 C50 116.6(6) . . ? C52 C51 H92 121.7 . . ? C50 C51 H92 121.7 . . ? C51 C52 C53 122.0(5) . . ? C51 C52 H91 119 . . ? C53 C52 H91 119 . . ? C54 C53 C52 121.4(5) . . ? C54 C53 H90 119.3 . . ? C52 C53 H90 119.3 . . ? C53 C54 C49 116.9(5) . . ? C53 C54 H89 121.5 . . ? C49 C54 H89 121.5 . . ? C56 C55 N13 106.7(5) . . ? C56 C55 C60 122.0(5) . . ? N13 C55 C60 131.3(5) . . ? C55 C56 N11 108.1(5) . . ? C55 C56 C57 120.7(5) . . ? N11 C56 C57 131.2(5) . . ? C58 C57 C56 117.0(5) . . ? C58 C57 H96 121.5 . . ? C56 C57 H96 121.5 . . ? C57 C58 C59 122.9(6) . . ? C57 C58 H95 118.6 . . ? C59 C58 H95 118.6 . . ? C60 C59 C58 121.2(6) . . ? C60 C59 H94 119.4 . . ? C58 C59 H94 119.4 . . ? C59 C60 C55 116.1(5) . . ? C59 C60 H93 121.9 . . ? C55 C60 H93 121.9 . . ? Si10 C61 H97 109.5 . . ? Si10 C61 H98 109.5 . . ? H97 C61 H98 109.5 . . ? Si10 C61 H99 109.5 . . ? H97 C61 H99 109.5 . . ? H98 C61 H99 109.5 . . ? Si10 C62 H100 109.5 . . ? Si10 C62 H101 109.5 . . ? H100 C62 H101 109.5 . . ? Si10 C62 H102 109.5 . . ? H100 C62 H102 109.5 . . ? H101 C62 H102 109.5 . . ? Si10 C63 H103 109.5 . . ? Si10 C63 H104 109.5 . . ? H103 C63 H104 109.5 . . ? Si10 C63 H105 109.5 . . ? H103 C63 H105 109.5 . . ? H104 C63 H105 109.5 . . ? Si9 C64 H106 109.5 . . ? Si9 C64 H107 109.5 . . ? H106 C64 H107 109.5 . . ? Si9 C64 H108 109.5 . . ? H106 C64 H108 109.5 . . ? H107 C64 H108 109.5 . . ? Si9 C65 H109 109.5 . . ? Si9 C65 H110 109.5 . . ? H109 C65 H110 109.5 . . ? Si9 C65 H111 109.5 . . ? H109 C65 H111 109.5 . . ? H110 C65 H111 109.5 . . ? Si9 C66 H112 109.5 . . ? Si9 C66 H113 109.5 . . ? H112 C66 H113 109.5 . . ? Si9 C66 H114 109.5 . . ? H112 C66 H114 109.5 . . ? H113 C66 H114 109.5 . . ? Si12 C67 H115 109.5 . . ? Si12 C67 H116 109.5 . . ? H115 C67 H116 109.5 . . ? Si12 C67 H117 109.5 . . ? H115 C67 H117 109.5 . . ? H116 C67 H117 109.5 . . ? Si12 C68 H118 109.5 . . ? Si12 C68 H119 109.5 . . ? H118 C68 H119 109.5 . . ? Si12 C68 H120 109.5 . . ? H118 C68 H120 109.5 . . ? H119 C68 H120 109.5 . . ? Si12 C69 H121 109.5 . . ? Si12 C69 H122 109.5 . . ? H121 C69 H122 109.5 . . ? Si12 C69 H123 109.5 . . ? H121 C69 H123 109.5 . . ? H122 C69 H123 109.5 . . ? Si11 C70 H124 109.5 . . ? Si11 C70 H125 109.5 . . ? H124 C70 H125 109.5 . . ? Si11 C70 H126 109.5 . . ? H124 C70 H126 109.5 . . ? H125 C70 H126 109.5 . . ? Si11 C71 H127 109.5 . . ? Si11 C71 H128 109.5 . . ? H127 C71 H128 109.5 . . ? Si11 C71 H129 109.5 . . ? H127 C71 H129 109.5 . . ? H128 C71 H129 109.5 . . ? Si11 C72 H130 109.5 . . ? Si11 C72 H131 109.5 . . ? H130 C72 H131 109.5 . . ? Si11 C72 H132 109.5 . . ? H130 C72 H132 109.5 . . ? H131 C72 H132 109.5 . . ? N34 C73 C74 107.3(5) . . ? N34 C73 C78 130.8(5) . . ? C74 C73 C78 121.9(5) . . ? N32 C74 C73 106.8(5) . . ? N32 C74 C75 132.6(5) . . ? C73 C74 C75 120.6(5) . . ? C76 C75 C74 117.0(6) . . ? C76 C75 H136 121.5 . . ? C74 C75 H136 121.5 . . ? C75 C76 C77 121.5(6) . . ? C75 C76 H135 119.2 . . ? C77 C76 H135 119.2 . . ? C78 C77 C76 122.9(6) . . ? C78 C77 H134 118.5 . . ? C76 C77 H134 118.5 . . ? C77 C78 C73 116.0(5) . . ? C77 C78 H133 122 . . ? C73 C78 H133 122 . . ? N37 C79 C80 106.1(5) . . ? N37 C79 C84 133.1(5) . . ? C80 C79 C84 120.7(5) . . ? N35 C80 C79 108.1(5) . . ? N35 C80 C81 131.0(5) . . ? C79 C80 C81 120.8(5) . . ? C82 C81 C80 117.1(6) . . ? C82 C81 H140 121.4 . . ? C80 C81 H140 121.4 . . ? C81 C82 C83 121.5(6) . . ? C81 C82 H139 119.2 . . ? C83 C82 H139 119.2 . . ? C84 C83 C82 122.9(6) . . ? C84 C83 H138 118.5 . . ? C82 C83 H138 118.5 . . ? C83 C84 C79 116.9(6) . . ? C83 C84 H137 121.5 . . ? C79 C84 H137 121.5 . . ? N38 C85 C86 108.2(5) . . ? N38 C85 C90 130.9(5) . . ? C86 C85 C90 120.8(5) . . ? N26 C86 C87 132.5(5) . . ? N26 C86 C85 105.8(5) . . ? C87 C86 C85 121.7(5) . . ? C88 C87 C86 117.0(5) . . ? C88 C87 H144 121.5 . . ? C86 C87 H144 121.5 . . ? C87 C88 C89 121.9(5) . . ? C87 C88 H143 119 . . ? C89 C88 H143 119 . . ? C90 C89 C88 121.4(6) . . ? C90 C89 H142 119.3 . . ? C88 C89 H142 119.3 . . ? C89 C90 C85 117.1(5) . . ? C89 C90 H141 121.5 . . ? C85 C90 H141 121.5 . . ? N30 C91 C92 107.0(5) . . ? N30 C91 C96 132.5(5) . . ? C92 C91 C96 120.6(5) . . ? N28 C92 C91 106.6(5) . . ? N28 C92 C93 131.6(5) . . ? C91 C92 C93 121.8(5) . . ? C94 C93 C92 115.8(6) . . ? C94 C93 H148 122.1 . . ? C92 C93 H148 122.1 . . ? C93 C94 C95 123.4(6) . . ? C93 C94 H147 118.3 . . ? C95 C94 H147 118.3 . . ? C96 C95 C94 121.2(6) . . ? C96 C95 H146 119.4 . . ? C94 C95 H146 119.4 . . ? C95 C96 C91 117.2(6) . . ? C95 C96 H145 121.4 . . ? C91 C96 H145 121.4 . . ? Si14 C97 H149 109.5 . . ? Si14 C97 H150 109.5 . . ? H149 C97 H150 109.5 . . ? Si14 C97 H151 109.5 . . ? H149 C97 H151 109.5 . . ? H150 C97 H151 109.5 . . ? Si14 C98 H152 109.5 . . ? Si14 C98 H153 109.5 . . ? H152 C98 H153 109.5 . . ? Si14 C98 H154 109.5 . . ? H152 C98 H154 109.5 . . ? H153 C98 H154 109.5 . . ? Si14 C99 H155 109.5 . . ? Si14 C99 H156 109.5 . . ? H155 C99 H156 109.5 . . ? Si14 C99 H157 109.5 . . ? H155 C99 H157 109.5 . . ? H156 C99 H157 109.5 . . ? Si13 C100 H158 109.5 . . ? Si13 C100 H159 109.5 . . ? H158 C100 H159 109.5 . . ? Si13 C100 H160 109.5 . . ? H158 C100 H160 109.5 . . ? H159 C100 H160 109.5 . . ? Si13 C101 H161 109.5 . . ? Si13 C101 H162 109.5 . . ? H161 C101 H162 109.5 . . ? Si13 C101 H163 109.5 . . ? H161 C101 H163 109.5 . . ? H162 C101 H163 109.5 . . ? Si13 C102 H164 109.5 . . ? Si13 C102 H165 109.5 . . ? H164 C102 H165 109.5 . . ? Si13 C102 H166 109.5 . . ? H164 C102 H166 109.5 . . ? H165 C102 H166 109.5 . . ? N43 C103 C104 107.4(5) . . ? N43 C103 C108 131.6(5) . . ? C104 C103 C108 120.9(5) . . ? N2 C104 C103 105.9(5) . . ? N2 C104 C105 132.3(5) . . ? C103 C104 C105 121.8(5) . . ? C106 C105 C104 115.4(6) . . ? C106 C105 H170 122.3 . . ? C104 C105 H170 122.3 . . ? C105 C106 C107 123.8(6) . . ? C105 C106 H169 118.1 . . ? C107 C106 H169 118.1 . . ? C108 C107 C106 120.0(6) . . ? C108 C107 H168 120 . . ? C106 C107 H168 120 . . ? C107 C108 C103 118.1(6) . . ? C107 C108 H167 121 . . ? C103 C108 H167 121 . . ? N41 C109 C110 107.8(5) . . ? N41 C109 C114 130.9(5) . . ? C110 C109 C114 121.3(5) . . ? N39 C110 C109 107.8(5) . . ? N39 C110 C111 131.1(5) . . ? C109 C110 C111 121.1(5) . . ? C112 C111 C110 117.6(5) . . ? C112 C111 H174 121.2 . . ? C110 C111 H174 121.2 . . ? C111 C112 C113 121.9(6) . . ? C111 C112 H173 119.1 . . ? C113 C112 H173 119.1 . . ? C114 C113 C112 121.8(5) . . ? C114 C113 H172 119.1 . . ? C112 C113 H172 119.1 . . ? C113 C114 C109 116.4(5) . . ? C113 C114 H171 121.8 . . ? C109 C114 H171 121.8 . . ? Si16 C115 H175 109.5 . . ? Si16 C115 H176 109.5 . . ? H175 C115 H176 109.5 . . ? Si16 C115 H177 109.5 . . ? H175 C115 H177 109.5 . . ? H176 C115 H177 109.5 . . ? Si16 C116 H178 109.5 . . ? Si16 C116 H179 109.5 . . ? H178 C116 H179 109.5 . . ? Si16 C116 H180 109.5 . . ? H178 C116 H180 109.5 . . ? H179 C116 H180 109.5 . . ? Si16 C117 H181 109.5 . . ? Si16 C117 H182 109.5 . . ? H181 C117 H182 109.5 . . ? Si16 C117 H183 109.5 . . ? H181 C117 H183 109.5 . . ? H182 C117 H183 109.5 . . ? Si15 C118 H184 109.5 . . ? Si15 C118 H185 109.5 . . ? H184 C118 H185 109.5 . . ? Si15 C118 H186 109.5 . . ? H184 C118 H186 109.5 . . ? H185 C118 H186 109.5 . . ? Si15 C119 H187 109.5 . . ? Si15 C119 H188 109.5 . . ? H187 C119 H188 109.5 . . ? Si15 C119 H189 109.5 . . ? H187 C119 H189 109.5 . . ? H188 C119 H189 109.5 . . ? Si15 C120 H190 109.5 . . ? Si15 C120 H191 109.5 . . ? H190 C120 H191 109.5 . . ? Si15 C120 H192 109.5 . . ? H190 C120 H192 109.5 . . ? H191 C120 H192 109.5 . . ? C122 C121 C126 120.6(6) . . ? C122 C121 H200 119.7 . . ? C126 C121 H200 119.7 . . ? C121 C122 C123 118.3(6) . . ? C121 C122 C127 120.2(6) . . ? C123 C122 C127 121.5(6) . . ? C124 C123 C122 121.5(6) . . ? C124 C123 H196 119.2 . . ? C122 C123 H196 119.2 . . ? C123 C124 C125 119.9(6) . . ? C123 C124 H195 120 . . ? C125 C124 H195 120 . . ? C126 C125 C124 118.9(6) . . ? C126 C125 H194 120.6 . . ? C124 C125 H194 120.6 . . ? C121 C126 C125 120.8(6) . . ? C121 C126 H193 119.6 . . ? C125 C126 H193 119.6 . . ? C122 C127 H197 109.5 . . ? C122 C127 H198 109.5 . . ? H197 C127 H198 109.5 . . ? C122 C127 H199 109.5 . . ? H197 C127 H199 109.5 . . ? H198 C127 H199 109.5 . . ? C133 C128 C129 120.3(7) . . ? C133 C128 H208 119.9 . . ? C129 C128 H208 119.9 . . ? C130 C129 C128 118.7(6) . . ? C130 C129 C134 121.0(6) . . ? C128 C129 C134 120.2(6) . . ? C131 C130 C129 121.0(7) . . ? C131 C130 H204 119.5 . . ? C129 C130 H204 119.5 . . ? C130 C131 C132 119.9(8) . . ? C130 C131 H203 120.1 . . ? C132 C131 H203 120.1 . . ? C133 C132 C131 119.0(7) . . ? C133 C132 H202 120.5 . . ? C131 C132 H202 120.5 . . ? C132 C133 C128 121.0(8) . . ? C132 C133 H201 119.5 . . ? C128 C133 H201 119.5 . . ? C129 C134 H205 109.5 . . ? C129 C134 H206 109.5 . . ? H205 C134 H206 109.5 . . ? C129 C134 H207 109.5 . . ? H205 C134 H207 109.5 . . ? H206 C134 H207 109.5 . . ? C136 C135 C140 121.5(8) . . ? C136 C135 H216 119.2 . . ? C140 C135 H216 119.2 . . ? C135 C136 C137 119.7(8) . . ? C135 C136 C141 121.6(8) . . ? C137 C136 C141 118.7(7) . . ? C138 C137 C136 119.1(8) . . ? C138 C137 H212 120.4 . . ? C136 C137 H212 120.4 . . ? C137 C138 C139 121.5(8) . . ? C137 C138 H211 119.3 . . ? C139 C138 H211 119.3 . . ? C140 C139 C138 119.0(8) . . ? C140 C139 H210 120.5 . . ? C138 C139 H210 120.5 . . ? C135 C140 C139 119.2(8) . . ? C135 C140 H209 120.4 . . ? C139 C140 H209 120.4 . . ? C136 C141 H213 109.5 . . ? C136 C141 H214 109.5 . . ? H213 C141 H214 109.5 . . ? C136 C141 H215 109.5 . . ? H213 C141 H215 109.5 . . ? H214 C141 H215 109.5 . . ? C143 C142 C147 116.0(8) . . ? C143 C142 H224 122 . . ? C147 C142 H224 122 . . ? C142 C143 C144 121.9(9) . . ? C142 C143 C148 121.3(9) . . ? C144 C143 C148 116.8(9) . . ? C145 C144 C143 119.1(9) . . ? C145 C144 H220 120.5 . . ? C143 C144 H220 120.5 . . ? C144 C145 C146 122.1(9) . . ? C144 C145 H219 118.9 . . ? C146 C145 H219 118.9 . . ? C147 C146 C145 115.8(9) . . ? C147 C146 H218 122.1 . . ? C145 C146 H218 122.1 . . ? C146 C147 C142 125.1(9) . . ? C146 C147 H217 117.4 . . ? C142 C147 H217 117.4 . . ? C143 C148 H221 109.5 . . ? C143 C148 H222 109.5 . . ? H221 C148 H222 109.5 . . ? C143 C148 H223 109.5 . . ? H221 C148 H223 109.5 . . ? H222 C148 H223 109.5 . . ? C154 C149 C150 122.0(7) . . ? C154 C149 H232 119 . . ? C150 C149 H232 119 . . ? C149 C150 C151 116.4(7) . . ? C149 C150 C155 122.9(7) . . ? C151 C150 C155 120.6(7) . . ? C152 C151 C150 120.7(7) . . ? C152 C151 H228 119.6 . . ? C150 C151 H228 119.6 . . ? C151 C152 C153 121.5(8) . . ? C151 C152 H227 119.2 . . ? C153 C152 H227 119.2 . . ? C152 C153 C154 118.9(7) . . ? C152 C153 H226 120.5 . . ? C154 C153 H226 120.5 . . ? C153 C154 C149 120.3(7) . . ? C153 C154 H225 119.8 . . ? C149 C154 H225 119.8 . . ? C150 C155 H229 109.5 . . ? C150 C155 H230 109.5 . . ? H229 C155 H230 109.5 . . ? C150 C155 H231 109.5 . . ? H229 C155 H231 109.5 . . ? H230 C155 H231 109.5 . . ? C157 C156 C161 119.4(8) . . ? C157 C156 H240 120.3 . . ? C161 C156 H240 120.3 . . ? C156 C157 C158 119.3(8) . . ? C156 C157 C162 119.3(8) . . ? C158 C157 C162 121.4(8) . . ? C157 C158 C159 121.7(8) . . ? C157 C158 H236 119.2 . . ? C159 C158 H236 119.2 . . ? C158 C159 C160 119.7(8) . . ? C158 C159 H235 120.1 . . ? C160 C159 H235 120.1 . . ? C161 C160 C159 118.2(8) . . ? C161 C160 H234 120.9 . . ? C159 C160 H234 120.9 . . ? C160 C161 C156 121.7(8) . . ? C160 C161 H233 119.1 . . ? C156 C161 H233 119.1 . . ? C157 C162 H237 109.5 . . ? C157 C162 H238 109.5 . . ? H237 C162 H238 109.5 . . ? C157 C162 H239 109.5 . . ? H237 C162 H239 109.5 . . ? H238 C162 H239 109.5 . . ? C168 C163 C164 121.0(8) . . ? C168 C163 H248 119.5 . . ? C164 C163 H248 119.5 . . ? C165 C164 C163 116.5(8) . . ? C165 C164 C169 122.2(8) . . ? C163 C164 C169 121.3(7) . . ? C166 C165 C164 122.7(9) . . ? C166 C165 H244 118.7 . . ? C164 C165 H244 118.7 . . ? C165 C166 C167 120.1(9) . . ? C165 C166 H243 119.9 . . ? C167 C166 H243 119.9 . . ? C168 C167 C166 119.3(8) . . ? C168 C167 H242 120.3 . . ? C166 C167 H242 120.3 . . ? C167 C168 C163 120.3(8) . . ? C167 C168 H241 119.8 . . ? C163 C168 H241 119.8 . . ? C164 C169 H245 109.5 . . ? C164 C169 H246 109.5 . . ? H245 C169 H246 109.5 . . ? C164 C169 H247 109.5 . . ? H245 C169 H247 109.5 . . ? H246 C169 H247 109.5 . . ? C171 C170 C175 120.9(11) . . ? C171 C170 H256 119.6 . . ? C175 C170 H256 119.6 . . ? C172 C171 C170 115.9(10) . . ? C172 C171 C176 122.7(14) . . ? C170 C171 C176 121.2(13) . . ? C173 C172 C171 125.5(14) . . ? C173 C172 H252 117.2 . . ? C171 C172 H252 117.2 . . ? C172 C173 C174 119.7(15) . . ? C172 C173 H251 120.1 . . ? C174 C173 H251 120.1 . . ? C173 C174 C175 119.5(13) . . ? C173 C174 H250 120.2 . . ? C175 C174 H250 120.2 . . ? C174 C175 C170 118.3(11) . . ? C174 C175 H249 120.8 . . ? C170 C175 H249 120.8 . . ? C171 C176 H253 109.5 . . ? C171 C176 H254 109.5 . . ? H253 C176 H254 109.5 . . ? C171 C176 H255 109.5 . . ? H253 C176 H255 109.5 . . ? H254 C176 H255 109.5 . . ? Li1 Cl1 Sn1 90.9(2) . . ? Li2 Cl2 Li5 113.4(3) . . ? Li2 Cl2 Li1 122.7(3) . . ? Li5 Cl2 Li1 89.2(3) . . ? Li2 Cl2 Li8 122.3(3) . . ? Li5 Cl2 Li8 109.6(3) . . ? Li1 Cl2 Li8 93.8(3) . . ? Li7 Cl3 Li6 110.4(3) . . ? Li7 Cl3 Li4 125.7(3) . . ? Li6 Cl3 Li4 89.6(3) . . ? Li7 Cl3 Li3 124.1(3) . . ? Li6 Cl3 Li3 108.8(3) . . ? Li4 Cl3 Li3 92.3(3) . . ? Li4 Cl4 Sn3 90.7(2) . . ? N36 Li1 N23 122.4(5) . . ? N36 Li1 Cl2 99.2(4) . . ? N23 Li1 Cl2 105.3(4) . . ? N36 Li1 Cl1 95.3(4) . . ? N23 Li1 Cl1 106.6(4) . . ? Cl2 Li1 Cl1 129.8(4) . . ? N36 Li1 N22 134.0(5) . . ? N23 Li1 N22 26.41(19) . . ? Cl2 Li1 N22 79.6(3) . . ? Cl1 Li1 N22 121.0(4) . . ? N36 Li1 Li5 116.1(4) . . ? N23 Li1 Li5 60.7(3) . . ? Cl2 Li1 Li5 45.2(2) . . ? Cl1 Li1 Li5 148.3(4) . . ? N22 Li1 Li5 36.8(2) . . ? N36 Li1 Li8 56.4(3) . . ? N23 Li1 Li8 120.8(4) . . ? Cl2 Li1 Li8 43.3(2) . . ? Cl1 Li1 Li8 132.3(4) . . ? N22 Li1 Li8 104.7(3) . . ? Li5 Li1 Li8 69.5(3) . . ? N36 Li1 Sn1 61.3(3) . . ? N23 Li1 Sn1 97.7(3) . . ? Cl2 Li1 Sn1 155.8(4) . . ? Cl1 Li1 Sn1 46.54(17) . . ? N22 Li1 Sn1 123.9(3) . . ? Li5 Li1 Sn1 154.1(4) . . ? Li8 Li1 Sn1 117.2(3) . . ? N5 Li2 N40 108.8(5) . . ? N5 Li2 N1 102.1(4) . . ? N40 Li2 N1 99.8(4) . . ? N5 Li2 Cl2 103.3(4) . . ? N40 Li2 Cl2 130.0(5) . . ? N1 Li2 Cl2 109.7(4) . . ? N5 Li2 Li3 60.8(3) . . ? N40 Li2 Li3 61.5(3) . . ? N1 Li2 Li3 142.9(5) . . ? Cl2 Li2 Li3 106.4(3) . . ? N5 Li2 Sn2 57.2(3) . . ? N40 Li2 Sn2 147.5(4) . . ? N1 Li2 Sn2 60.3(3) . . ? Cl2 Li2 Sn2 82.4(3) . . ? Li3 Li2 Sn2 117.6(3) . . ? N10 Li3 N6 112.8(5) . . ? N10 Li3 N39 112.6(5) . . ? N6 Li3 N39 105.7(5) . . ? N10 Li3 Cl3 101.6(4) . . ? N6 Li3 Cl3 122.3(4) . . ? N39 Li3 Cl3 101.5(4) . . ? N10 Li3 Li2 163.8(5) . . ? N6 Li3 Li2 60.1(3) . . ? N39 Li3 Li2 59.9(3) . . ? Cl3 Li3 Li2 94.2(3) . . ? N10 Li3 Li4 58.3(3) . . ? N6 Li3 Li4 132.0(4) . . ? N39 Li3 Li4 121.5(4) . . ? Cl3 Li3 Li4 43.7(2) . . ? Li2 Li3 Li4 137.8(4) . . ? N9 Li4 N11 130.6(5) . . ? N9 Li4 Cl3 99.4(4) . . ? N11 Li4 Cl3 102.6(4) . . ? N9 Li4 Cl4 95.4(4) . . ? N11 Li4 Cl4 103.6(4) . . ? Cl3 Li4 Cl4 129.1(4) . . ? N9 Li4 N12 140.9(5) . . ? N11 Li4 N12 24.99(19) . . ? Cl3 Li4 N12 78.1(3) . . ? Cl4 Li4 N12 116.6(4) . . ? N9 Li4 Li6 118.4(5) . . ? N11 Li4 Li6 59.3(3) . . ? Cl3 Li4 Li6 44.7(2) . . ? Cl4 Li4 Li6 145.7(4) . . ? N12 Li4 Li6 37.1(2) . . ? N9 Li4 Li3 56.5(3) . . ? N11 Li4 Li3 121.8(4) . . ? Cl3 Li4 Li3 44.0(2) . . ? Cl4 Li4 Li3 134.6(4) . . ? N12 Li4 Li3 105.6(3) . . ? Li6 Li4 Li3 69.3(3) . . ? N9 Li4 Sn3 60.3(3) . . ? N11 Li4 Sn3 103.5(3) . . ? Cl3 Li4 Sn3 153.7(4) . . ? Cl4 Li4 Sn3 45.87(17) . . ? N12 Li4 Sn3 128.2(3) . . ? Li6 Li4 Sn3 158.0(3) . . ? Li3 Li4 Sn3 116.4(3) . . ? N22 Li5 N18 104.3(4) . . ? N22 Li5 N17 111.6(5) . . ? N18 Li5 N17 99.1(4) . . ? N22 Li5 Cl2 99.8(4) . . ? N18 Li5 Cl2 130.1(5) . . ? N17 Li5 Cl2 111.5(4) . . ? N22 Li5 Li6 160.3(4) . . ? N18 Li5 Li6 61.7(3) . . ? N17 Li5 Li6 61.0(3) . . ? Cl2 Li5 Li6 99.8(3) . . ? N22 Li5 Li1 57.8(3) . . ? N18 Li5 Li1 150.6(5) . . ? N17 Li5 Li1 109.1(4) . . ? Cl2 Li5 Li1 45.6(2) . . ? Li6 Li5 Li1 140.8(4) . . ? N12 Li6 N16 101.9(4) . . ? N12 Li6 N24 114.2(5) . . ? N16 Li6 N24 99.6(4) . . ? N12 Li6 Cl3 98.0(4) . . ? N16 Li6 Cl3 132.9(5) . . ? N24 Li6 Cl3 110.4(4) . . ? N12 Li6 Li5 158.8(5) . . ? N16 Li6 Li5 61.5(3) . . ? N24 Li6 Li5 60.3(3) . . ? Cl3 Li6 Li5 103.1(3) . . ? N12 Li6 Li4 57.7(3) . . ? N16 Li6 Li4 152.2(5) . . ? N24 Li6 Li4 105.9(4) . . ? Cl3 Li6 Li4 45.7(2) . . ? Li5 Li6 Li4 142.4(4) . . ? N12 Li6 Li7 103.0(4) . . ? N16 Li6 Li7 99.2(4) . . ? N24 Li6 Li7 133.3(4) . . ? Cl3 Li6 Li7 34.3(2) . . ? Li5 Li6 Li7 93.2(3) . . ? Li4 Li6 Li7 70.9(3) . . ? N33 Li7 N25 108.3(5) . . ? N33 Li7 N29 100.0(4) . . ? N25 Li7 N29 99.8(4) . . ? N33 Li7 Cl3 103.6(4) . . ? N25 Li7 Cl3 130.6(5) . . ? N29 Li7 Cl3 110.7(4) . . ? N33 Li7 Li8 60.9(3) . . ? N25 Li7 Li8 61.0(3) . . ? N29 Li7 Li8 141.0(4) . . ? Cl3 Li7 Li8 107.0(3) . . ? N33 Li7 Sn6 147.2(4) . . ? N25 Li7 Sn6 56.3(3) . . ? N29 Li7 Sn6 60.0(3) . . ? Cl3 Li7 Sn6 107.7(3) . . ? Li8 Li7 Sn6 116.9(3) . . ? N33 Li7 Li6 68.9(3) . . ? N25 Li7 Li6 138.0(4) . . ? N29 Li7 Li6 122.1(4) . . ? Cl3 Li7 Li6 35.3(2) . . ? Li8 Li7 Li6 84.5(3) . . ? Sn6 Li7 Li6 143.0(3) . . ? N35 Li8 N34 111.5(5) . . ? N35 Li8 N38 114.0(5) . . ? N34 Li8 N38 104.8(5) . . ? N35 Li8 Cl2 102.0(4) . . ? N34 Li8 Cl2 119.7(4) . . ? N38 Li8 Cl2 105.0(4) . . ? N35 Li8 Li7 163.7(5) . . ? N34 Li8 Li7 60.0(3) . . ? N38 Li8 Li7 59.5(3) . . ? Cl2 Li8 Li7 94.3(3) . . ? N35 Li8 Li1 59.1(3) . . ? N34 Li8 Li1 130.7(4) . . ? N38 Li8 Li1 123.5(4) . . ? Cl2 Li8 Li1 43.0(2) . . ? Li7 Li8 Li1 137.2(4) . . ? N2 N1 N43 109.5(4) . . ? N2 N1 Li2 123.7(4) . . ? N43 N1 Li2 125.1(4) . . ? N1 N2 C104 108.7(4) . . ? N1 N2 Sn2 123.0(3) . . ? C104 N2 Sn2 126.6(4) . . ? Si2 N3 Si1 120.3(3) . . ? Si2 N3 Sn2 128.5(3) . . ? Si1 N3 Sn2 111.2(2) . . ? N5 N4 C8 107.2(4) . . ? N5 N4 Sn2 118.4(3) . . ? C8 N4 Sn2 132.4(4) . . ? N6 N5 N4 111.3(4) . . ? N6 N5 Li2 120.0(5) . . ? N4 N5 Li2 128.7(4) . . ? N5 N6 C7 107.1(4) . . ? N5 N6 Li3 119.2(4) . . ? C7 N6 Li3 133.7(4) . . ? Si4 N7 Si3 121.1(3) . . ? Si4 N7 Sn3 127.2(2) . . ? Si3 N7 Sn3 111.6(2) . . ? N9 N8 C20 107.4(4) . . ? N9 N8 Sn3 115.3(3) . . ? C20 N8 Sn3 135.8(4) . . ? N10 N9 N8 112.0(4) . . ? N10 N9 Li4 123.2(4) . . ? N8 N9 Li4 123.0(5) . . ? N9 N10 C19 107.1(4) . . ? N9 N10 Li3 120.7(5) . . ? C19 N10 Li3 123.9(5) . . ? N12 N11 C56 106.4(4) . . ? N12 N11 Li4 114.1(4) . . ? C56 N11 Li4 132.8(5) . . ? N11 N12 N13 111.8(4) . . ? N11 N12 Li6 118.7(4) . . ? N13 N12 Li6 127.5(4) . . ? N13 N12 Li4 146.6(4) . . ? Li6 N12 Li4 85.2(4) . . ? N12 N13 C55 107.0(4) . . ? N12 N13 Sn4 124.5(3) . . ? C55 N13 Sn4 122.1(3) . . ? Si5 N14 Si6 121.1(2) . . ? Si5 N14 Sn4 113.2(2) . . ? Si6 N14 Sn4 125.7(2) . . ? N16 N15 C32 107.0(4) . . ? N16 N15 Sn4 126.3(3) . . ? C32 N15 Sn4 125.6(3) . . ? N17 N16 N15 111.5(4) . . ? N17 N16 Li6 117.5(4) . . ? N15 N16 Li6 130.3(4) . . ? N16 N17 C31 107.2(4) . . ? N16 N17 Li5 119.6(4) . . ? C31 N17 Li5 130.5(5) . . ? N24 N18 N19 110.5(4) . . ? N24 N18 Li5 118.4(4) . . ? N19 N18 Li5 130.3(4) . . ? N18 N19 C49 107.3(4) . . ? N18 N19 Sn5 123.8(3) . . ? C49 N19 Sn5 127.7(4) . . ? Si8 N20 Si7 123.5(3) . . ? Si8 N20 Sn5 126.3(2) . . ? Si7 N20 Sn5 110.1(2) . . ? N22 N21 C44 108.1(4) . . ? N22 N21 Sn5 119.0(3) . . ? C44 N21 Sn5 122.0(3) . . ? N21 N22 N23 110.9(4) . . ? N21 N22 Li5 124.6(4) . . ? N21 N22 Li1 149.9(4) . . ? Li5 N22 Li1 85.4(3) . . ? N22 N23 C43 105.8(4) . . ? N22 N23 Li1 110.6(4) . . ? C43 N23 Li1 138.8(4) . . ? N18 N24 C50 107.5(4) . . ? N18 N24 Li6 118.5(4) . . ? C50 N24 Li6 130.1(4) . . ? N38 N25 N26 111.2(4) . . ? N38 N25 Li7 119.4(4) . . ? N26 N25 Li7 128.6(4) . . ? N25 N26 C86 108.0(4) . . ? N25 N26 Sn6 118.5(3) . . ? C86 N26 Sn6 131.7(4) . . ? Si10 N27 Si9 124.2(3) . . ? Si10 N27 Sn6 127.7(2) . . ? Si9 N27 Sn6 108.1(2) . . ? N29 N28 C92 108.5(4) . . ? N29 N28 Sn6 125.2(3) . . ? C92 N28 Sn6 124.7(3) . . ? N30 N29 N28 109.6(4) . . ? N30 N29 Li7 122.3(4) . . ? N28 N29 Li7 121.8(4) . . ? N29 N30 C91 108.2(4) . . ? N29 N30 Sn7 126.9(3) . . ? C91 N30 Sn7 124.3(3) . . ? Si11 N31 Si12 120.3(3) . . ? Si11 N31 Sn7 113.6(2) . . ? Si12 N31 Sn7 125.6(3) . . ? N33 N32 C74 108.5(4) . . ? N33 N32 Sn7 120.5(3) . . ? C74 N32 Sn7 129.9(4) . . ? N34 N33 N32 109.8(4) . . ? N34 N33 Li7 119.9(4) . . ? N32 N33 Li7 129.7(4) . . ? N33 N34 C73 107.6(4) . . ? N33 N34 Li8 119.2(4) . . ? C73 N34 Li8 132.6(5) . . ? N36 N35 C80 106.9(4) . . ? N36 N35 Li8 118.3(4) . . ? C80 N35 Li8 129.2(5) . . ? N35 N36 N37 110.4(4) . . ? N35 N36 Li1 125.1(4) . . ? N37 N36 Li1 123.7(5) . . ? N36 N37 C79 108.5(5) . . ? N36 N37 Sn1 115.9(3) . . ? C79 N37 Sn1 135.1(4) . . ? N25 N38 C85 106.8(4) . . ? N25 N38 Li8 119.8(4) . . ? C85 N38 Li8 133.4(5) . . ? N40 N39 C110 106.4(4) . . ? N40 N39 Li3 119.5(4) . . ? C110 N39 Li3 134.0(5) . . ? N39 N40 N41 111.2(4) . . ? N39 N40 Li2 119.0(4) . . ? N41 N40 Li2 128.9(4) . . ? C109 N41 N40 106.8(4) . . ? C109 N41 Sn8 129.9(4) . . ? N40 N41 Sn8 122.2(3) . . ? Si14 N42 Si13 119.8(3) . . ? Si14 N42 Sn8 127.7(3) . . ? Si13 N42 Sn8 112.4(2) . . ? N1 N43 C103 108.4(4) . . ? N1 N43 Sn8 126.5(3) . . ? C103 N43 Sn8 124.9(3) . . ? Si15 N44 Si16 121.8(3) . . ? Si15 N44 Sn1 113.1(2) . . ? Si16 N44 Sn1 124.3(2) . . ? N3 Si1 C4 113.0(3) . . ? N3 Si1 C5 113.9(3) . . ? C4 Si1 C5 106.0(3) . . ? N3 Si1 C6 110.6(3) . . ? C4 Si1 C6 106.6(3) . . ? C5 Si1 C6 106.2(3) . . ? C4 Si1 Sn2 110.8(2) . . ? C5 Si1 Sn2 140.8(2) . . ? C6 Si1 Sn2 75.8(2) . . ? N3 Si2 C2 113.8(2) . . ? N3 Si2 C3 110.8(3) . . ? C2 Si2 C3 106.3(3) . . ? N3 Si2 C1 112.4(3) . . ? C2 Si2 C1 104.4(3) . . ? C3 Si2 C1 108.7(3) . . ? N7 Si3 C18 112.9(3) . . ? N7 Si3 C16 112.1(3) . . ? C18 Si3 C16 108.7(3) . . ? N7 Si3 C17 111.6(3) . . ? C18 Si3 C17 104.6(3) . . ? C16 Si3 C17 106.5(3) . . ? C18 Si3 Sn3 136.8(2) . . ? C16 Si3 Sn3 112.4(2) . . ? C17 Si3 Sn3 76.2(2) . . ? N7 Si4 C15 110.8(3) . . ? N7 Si4 C13 113.8(3) . . ? C15 Si4 C13 104.9(3) . . ? N7 Si4 C14 110.6(3) . . ? C15 Si4 C14 108.1(3) . . ? C13 Si4 C14 108.4(3) . . ? N14 Si5 C29 111.1(2) . . ? N14 Si5 C28 112.7(2) . . ? C29 Si5 C28 107.3(3) . . ? N14 Si5 C30 114.0(2) . . ? C29 Si5 C30 104.3(3) . . ? C28 Si5 C30 107.0(3) . . ? C29 Si5 Sn4 75.95(19) . . ? C28 Si5 Sn4 136.7(2) . . ? C30 Si5 Sn4 114.0(2) . . ? N14 Si6 C25 111.0(2) . . ? N14 Si6 C27 114.9(2) . . ? C25 Si6 C27 105.3(3) . . ? N14 Si6 C26 110.2(3) . . ? C25 Si6 C26 109.3(3) . . ? C27 Si6 C26 105.8(3) . . ? N20 Si7 C42 111.9(2) . . ? N20 Si7 C40 114.1(2) . . ? C42 Si7 C40 105.8(3) . . ? N20 Si7 C41 111.1(2) . . ? C42 Si7 C41 105.0(3) . . ? C40 Si7 C41 108.4(3) . . ? C42 Si7 Sn5 97.50(19) . . ? C40 Si7 Sn5 150.7(2) . . ? C41 Si7 Sn5 81.69(18) . . ? N20 Si8 C37 113.9(2) . . ? N20 Si8 C38 112.5(2) . . ? C37 Si8 C38 105.5(3) . . ? N20 Si8 C39 110.9(3) . . ? C37 Si8 C39 105.7(3) . . ? C38 Si8 C39 107.9(3) . . ? N27 Si9 C65 109.5(3) . . ? N27 Si9 C64 111.4(2) . . ? C65 Si9 C64 108.8(3) . . ? N27 Si9 C66 115.0(3) . . ? C65 Si9 C66 108.1(3) . . ? C64 Si9 C66 103.8(3) . . ? C65 Si9 Sn6 92.7(2) . . ? C64 Si9 Sn6 84.51(19) . . ? C66 Si9 Sn6 153.2(2) . . ? N27 Si10 C62 113.3(2) . . ? N27 Si10 C61 111.9(2) . . ? C62 Si10 C61 105.7(3) . . ? N27 Si10 C63 112.4(3) . . ? C62 Si10 C63 105.6(3) . . ? C61 Si10 C63 107.4(3) . . ? N31 Si11 C72 111.7(3) . . ? N31 Si11 C71 111.8(3) . . ? C72 Si11 C71 105.8(3) . . ? N31 Si11 C70 113.0(3) . . ? C72 Si11 C70 104.9(4) . . ? C71 Si11 C70 109.1(3) . . ? C72 Si11 Sn7 75.3(2) . . ? C71 Si11 Sn7 127.7(2) . . ? C70 Si11 Sn7 121.3(2) . . ? N31 Si12 C67 114.3(3) . . ? N31 Si12 C68 112.7(3) . . ? C67 Si12 C68 107.0(3) . . ? N31 Si12 C69 111.6(3) . . ? C67 Si12 C69 104.0(3) . . ? C68 Si12 C69 106.7(3) . . ? N42 Si13 C102 111.6(3) . . ? N42 Si13 C100 113.3(3) . . ? C102 Si13 C100 109.1(3) . . ? N42 Si13 C101 111.8(3) . . ? C102 Si13 C101 105.5(3) . . ? C100 Si13 C101 105.0(3) . . ? C102 Si13 Sn8 111.3(2) . . ? C100 Si13 Sn8 137.4(2) . . ? C101 Si13 Sn8 76.8(2) . . ? N42 Si14 C98 111.0(3) . . ? N42 Si14 C99 113.1(3) . . ? C98 Si14 C99 107.7(3) . . ? N42 Si14 C97 115.1(3) . . ? C98 Si14 C97 104.3(3) . . ? C99 Si14 C97 104.9(3) . . ? N44 Si15 C120 113.0(3) . . ? N44 Si15 C118 112.3(2) . . ? C120 Si15 C118 104.8(3) . . ? N44 Si15 C119 111.5(3) . . ? C120 Si15 C119 109.5(3) . . ? C118 Si15 C119 105.2(3) . . ? C120 Si15 Sn1 123.3(2) . . ? C118 Si15 Sn1 75.24(19) . . ? C119 Si15 Sn1 125.5(2) . . ? N44 Si16 C116 111.7(3) . . ? N44 Si16 C117 110.6(3) . . ? C116 Si16 C117 107.8(3) . . ? N44 Si16 C115 114.1(2) . . ? C116 Si16 C115 107.7(3) . . ? C117 Si16 C115 104.5(3) . . ? N44 Sn1 N37 94.27(16) . . ? N44 Sn1 Cl1 101.52(13) . . ? N37 Sn1 Cl1 85.91(12) . . ? N44 Sn1 Si15 29.81(13) . . ? N37 Sn1 Si15 110.90(11) . . ? Cl1 Sn1 Si15 125.64(5) . . ? N44 Sn1 Li1 129.3(2) . . ? N37 Sn1 Li1 57.22(19) . . ? Cl1 Sn1 Li1 42.59(16) . . ? Si15 Sn1 Li1 158.96(16) . . ? N3 Sn2 N4 96.67(17) . . ? N3 Sn2 N2 91.74(16) . . ? N4 Sn2 N2 91.46(15) . . ? N3 Sn2 Si1 30.90(13) . . ? N4 Sn2 Si1 118.95(12) . . ? N2 Sn2 Si1 110.61(11) . . ? N3 Sn2 Li2 127.69(19) . . ? N4 Sn2 Li2 54.35(17) . . ? N2 Sn2 Li2 52.88(17) . . ? Si1 Sn2 Li2 157.94(15) . . ? N7 Sn3 N8 95.48(17) . . ? N7 Sn3 Cl4 102.17(13) . . ? N8 Sn3 Cl4 85.84(12) . . ? N7 Sn3 Si3 30.73(13) . . ? N8 Sn3 Si3 110.19(11) . . ? Cl4 Sn3 Si3 128.46(5) . . ? N7 Sn3 Li4 131.0(2) . . ? N8 Sn3 Li4 56.71(19) . . ? Cl4 Sn3 Li4 43.45(17) . . ? Si3 Sn3 Li4 160.82(15) . . ? N14 Sn4 N13 94.98(16) . . ? N14 Sn4 N15 96.28(16) . . ? N13 Sn4 N15 91.15(16) . . ? N14 Sn4 Si5 29.92(12) . . ? N13 Sn4 Si5 114.40(11) . . ? N15 Sn4 Si5 116.63(11) . . ? N14 Sn4 Sn7 157.63(12) . . ? N13 Sn4 Sn7 73.83(11) . . ? N15 Sn4 Sn7 103.13(11) . . ? Si5 Sn4 Sn7 138.60(3) . . ? N20 Sn5 N19 95.89(16) . . ? N20 Sn5 N21 96.63(16) . . ? N19 Sn5 N21 92.22(16) . . ? N20 Sn5 Si7 31.26(12) . . ? N19 Sn5 Si7 118.03(11) . . ? N21 Sn5 Si7 115.16(12) . . ? N27 Sn6 N26 98.26(16) . . ? N27 Sn6 N28 94.34(16) . . ? N26 Sn6 N28 90.05(16) . . ? N27 Sn6 Si9 32.16(12) . . ? N26 Sn6 Si9 119.46(11) . . ? N28 Sn6 Si9 115.92(12) . . ? N27 Sn6 Li7 129.69(19) . . ? N26 Sn6 Li7 53.70(17) . . ? N28 Sn6 Li7 51.62(18) . . ? Si9 Sn6 Li7 161.70(15) . . ? N31 Sn7 N32 94.41(17) . . ? N31 Sn7 N30 93.45(17) . . ? N32 Sn7 N30 90.87(15) . . ? N31 Sn7 Si11 29.79(13) . . ? N32 Sn7 Si11 114.64(12) . . ? N30 Sn7 Si11 113.33(12) . . ? N31 Sn7 Sn4 107.75(13) . . ? N32 Sn7 Sn4 73.53(11) . . ? N30 Sn7 Sn4 154.28(11) . . ? Si11 Sn7 Sn4 91.96(4) . . ? N42 Sn8 N41 95.50(17) . . ? N42 Sn8 N43 92.99(17) . . ? N41 Sn8 N43 89.82(15) . . ? N42 Sn8 Si13 30.33(13) . . ? N41 Sn8 Si13 117.33(12) . . ? N43 Sn8 Si13 112.25(11) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N6 C7 C8 N4 0.4(6) . . . . ? C12 C7 C8 N4 -179.2(5) . . . . ? N6 C7 C8 C9 179.3(5) . . . . ? C12 C7 C8 C9 -0.3(8) . . . . ? N4 C8 C9 C10 179.8(6) . . . . ? C7 C8 C9 C10 1.2(8) . . . . ? C8 C9 C10 C11 -1.0(8) . . . . ? C9 C10 C11 C12 -0.1(9) . . . . ? C10 C11 C12 C7 1.0(8) . . . . ? N6 C7 C12 C11 179.6(5) . . . . ? C8 C7 C12 C11 -0.8(8) . . . . ? N10 C19 C20 N8 0.1(6) . . . . ? C24 C19 C20 N8 177.9(5) . . . . ? N10 C19 C20 C21 -175.8(5) . . . . ? C24 C19 C20 C21 2.1(8) . . . . ? N8 C20 C21 C22 -175.4(6) . . . . ? C19 C20 C21 C22 -0.9(8) . . . . ? C20 C21 C22 C23 -1.4(8) . . . . ? C21 C22 C23 C24 2.6(9) . . . . ? C22 C23 C24 C19 -1.3(9) . . . . ? N10 C19 C24 C23 176.3(6) . . . . ? C20 C19 C24 C23 -1.0(8) . . . . ? N17 C31 C32 N15 -1.0(6) . . . . ? C36 C31 C32 N15 178.7(5) . . . . ? N17 C31 C32 C33 -179.6(5) . . . . ? C36 C31 C32 C33 0.1(8) . . . . ? N15 C32 C33 C34 -179.0(5) . . . . ? C31 C32 C33 C34 -0.7(8) . . . . ? C32 C33 C34 C35 0.6(8) . . . . ? C33 C34 C35 C36 0.2(9) . . . . ? C34 C35 C36 C31 -0.9(8) . . . . ? N17 C31 C36 C35 -179.6(5) . . . . ? C32 C31 C36 C35 0.7(8) . . . . ? N23 C43 C44 N21 -2.1(6) . . . . ? C48 C43 C44 N21 179.4(5) . . . . ? N23 C43 C44 C45 179.3(5) . . . . ? C48 C43 C44 C45 0.8(8) . . . . ? N21 C44 C45 C46 -179.5(5) . . . . ? C43 C44 C45 C46 -1.3(8) . . . . ? C44 C45 C46 C47 1.1(8) . . . . ? C45 C46 C47 C48 -0.4(9) . . . . ? C46 C47 C48 C43 -0.2(8) . . . . ? C44 C43 C48 C47 0.0(8) . . . . ? N23 C43 C48 C47 -178.2(5) . . . . ? N19 C49 C50 N24 -0.2(6) . . . . ? C54 C49 C50 N24 -179.8(5) . . . . ? N19 C49 C50 C51 -179.2(5) . . . . ? C54 C49 C50 C51 1.3(8) . . . . ? N24 C50 C51 C52 -179.0(5) . . . . ? C49 C50 C51 C52 -0.3(8) . . . . ? C50 C51 C52 C53 -1.3(8) . . . . ? C51 C52 C53 C54 2.1(9) . . . . ? C52 C53 C54 C49 -1.0(8) . . . . ? N19 C49 C54 C53 180.0(6) . . . . ? C50 C49 C54 C53 -0.6(8) . . . . ? N13 C55 C56 N11 0.3(6) . . . . ? C60 C55 C56 N11 -179.2(5) . . . . ? N13 C55 C56 C57 -180.0(5) . . . . ? C60 C55 C56 C57 0.6(9) . . . . ? C55 C56 C57 C58 -0.1(9) . . . . ? N11 C56 C57 C58 179.7(6) . . . . ? C56 C57 C58 C59 0.0(10) . . . . ? C57 C58 C59 C60 -0.5(10) . . . . ? C58 C59 C60 C55 1.0(9) . . . . ? C56 C55 C60 C59 -1.1(9) . . . . ? N13 C55 C60 C59 179.7(6) . . . . ? N34 C73 C74 N32 -0.5(6) . . . . ? C78 C73 C74 N32 178.7(5) . . . . ? N34 C73 C74 C75 179.2(5) . . . . ? C78 C73 C74 C75 -1.5(8) . . . . ? N32 C74 C75 C76 -179.1(6) . . . . ? C73 C74 C75 C76 1.3(8) . . . . ? C74 C75 C76 C77 0.1(9) . . . . ? C75 C76 C77 C78 -1.4(9) . . . . ? C76 C77 C78 C73 1.1(9) . . . . ? N34 C73 C78 C77 179.4(5) . . . . ? C74 C73 C78 C77 0.3(8) . . . . ? N37 C79 C80 N35 -0.8(6) . . . . ? C84 C79 C80 N35 -177.5(5) . . . . ? N37 C79 C80 C81 178.5(5) . . . . ? C84 C79 C80 C81 1.8(8) . . . . ? N35 C80 C81 C82 178.5(6) . . . . ? C79 C80 C81 C82 -0.6(8) . . . . ? C80 C81 C82 C83 -1.2(9) . . . . ? C81 C82 C83 C84 1.9(10) . . . . ? C82 C83 C84 C79 -0.7(9) . . . . ? N37 C79 C84 C83 -176.8(6) . . . . ? C80 C79 C84 C83 -1.1(8) . . . . ? N38 C85 C86 N26 -0.6(6) . . . . ? C90 C85 C86 N26 -179.2(5) . . . . ? N38 C85 C86 C87 179.7(5) . . . . ? C90 C85 C86 C87 1.1(9) . . . . ? N26 C86 C87 C88 179.8(6) . . . . ? C85 C86 C87 C88 -0.7(9) . . . . ? C86 C87 C88 C89 0.2(9) . . . . ? C87 C88 C89 C90 -0.2(10) . . . . ? C88 C89 C90 C85 0.6(9) . . . . ? N38 C85 C90 C89 -179.3(6) . . . . ? C86 C85 C90 C89 -1.0(9) . . . . ? N30 C91 C92 N28 -1.2(6) . . . . ? C96 C91 C92 N28 178.7(5) . . . . ? N30 C91 C92 C93 -179.9(5) . . . . ? C96 C91 C92 C93 0.0(8) . . . . ? N28 C92 C93 C94 -177.0(5) . . . . ? C91 C92 C93 C94 1.3(8) . . . . ? C92 C93 C94 C95 -1.2(8) . . . . ? C93 C94 C95 C96 -0.3(9) . . . . ? C94 C95 C96 C91 1.7(8) . . . . ? N30 C91 C96 C95 178.3(6) . . . . ? C92 C91 C96 C95 -1.5(8) . . . . ? N43 C103 C104 N2 -0.8(6) . . . . ? C108 C103 C104 N2 -178.7(5) . . . . ? N43 C103 C104 C105 179.2(5) . . . . ? C108 C103 C104 C105 1.2(9) . . . . ? N2 C104 C105 C106 179.2(6) . . . . ? C103 C104 C105 C106 -0.7(9) . . . . ? C104 C105 C106 C107 1.1(10) . . . . ? C105 C106 C107 C108 -2.0(11) . . . . ? C106 C107 C108 C103 2.3(10) . . . . ? N43 C103 C108 C107 -179.4(6) . . . . ? C104 C103 C108 C107 -2.0(9) . . . . ? N41 C109 C110 N39 1.4(6) . . . . ? C114 C109 C110 N39 179.5(5) . . . . ? N41 C109 C110 C111 -177.5(5) . . . . ? C114 C109 C110 C111 0.6(9) . . . . ? N39 C110 C111 C112 -178.9(6) . . . . ? C109 C110 C111 C112 -0.3(8) . . . . ? C110 C111 C112 C113 -0.2(9) . . . . ? C111 C112 C113 C114 0.4(9) . . . . ? C112 C113 C114 C109 -0.1(9) . . . . ? N41 C109 C114 C113 177.2(6) . . . . ? C110 C109 C114 C113 -0.4(8) . . . . ? C126 C121 C122 C123 0.7(9) . . . . ? C126 C121 C122 C127 178.6(5) . . . . ? C121 C122 C123 C124 -0.1(9) . . . . ? C127 C122 C123 C124 -177.9(6) . . . . ? C122 C123 C124 C125 -1.1(9) . . . . ? C123 C124 C125 C126 1.5(9) . . . . ? C122 C121 C126 C125 -0.3(9) . . . . ? C124 C125 C126 C121 -0.8(9) . . . . ? C133 C128 C129 C130 2.7(9) . . . . ? C133 C128 C129 C134 -178.2(6) . . . . ? C128 C129 C130 C131 -1.2(9) . . . . ? C134 C129 C130 C131 179.7(6) . . . . ? C129 C130 C131 C132 0.5(10) . . . . ? C130 C131 C132 C133 -1.2(10) . . . . ? C131 C132 C133 C128 2.7(10) . . . . ? C129 C128 C133 C132 -3.5(10) . . . . ? C140 C135 C136 C137 0.9(11) . . . . ? C140 C135 C136 C141 -177.1(7) . . . . ? C135 C136 C137 C138 -1.3(11) . . . . ? C141 C136 C137 C138 176.8(7) . . . . ? C136 C137 C138 C139 0.7(12) . . . . ? C137 C138 C139 C140 0.3(12) . . . . ? C136 C135 C140 C139 0.1(11) . . . . ? C138 C139 C140 C135 -0.7(11) . . . . ? C147 C142 C143 C144 0.1(11) . . . . ? C147 C142 C143 C148 -179.6(7) . . . . ? C142 C143 C144 C145 0.2(12) . . . . ? C148 C143 C144 C145 179.8(7) . . . . ? C143 C144 C145 C146 0.9(12) . . . . ? C144 C145 C146 C147 -2.2(13) . . . . ? C145 C146 C147 C142 2.6(12) . . . . ? C143 C142 C147 C146 -1.6(12) . . . . ? C154 C149 C150 C151 -1.3(10) . . . . ? C154 C149 C150 C155 -177.7(7) . . . . ? C149 C150 C151 C152 2.0(11) . . . . ? C155 C150 C151 C152 178.5(7) . . . . ? C150 C151 C152 C153 -3.2(12) . . . . ? C151 C152 C153 C154 3.5(12) . . . . ? C152 C153 C154 C149 -2.6(11) . . . . ? C150 C149 C154 C153 1.6(11) . . . . ? C161 C156 C157 C158 0.2(11) . . . . ? C161 C156 C157 C162 178.7(7) . . . . ? C156 C157 C158 C159 0.0(11) . . . . ? C162 C157 C158 C159 -178.6(7) . . . . ? C157 C158 C159 C160 0.2(12) . . . . ? C158 C159 C160 C161 -0.5(11) . . . . ? C159 C160 C161 C156 0.7(11) . . . . ? C157 C156 C161 C160 -0.5(12) . . . . ? C168 C163 C164 C165 -1.6(12) . . . . ? C168 C163 C164 C169 178.5(8) . . . . ? C163 C164 C165 C166 1.4(15) . . . . ? C169 C164 C165 C166 -178.8(9) . . . . ? C164 C165 C166 C167 -2.2(17) . . . . ? C165 C166 C167 C168 3.1(15) . . . . ? C166 C167 C168 C163 -3.3(14) . . . . ? C164 C163 C168 C167 2.7(13) . . . . ? C175 C170 C171 C172 -1.6(15) . . . . ? C175 C170 C171 C176 -176.1(9) . . . . ? C170 C171 C172 C173 3(2) . . . . ? C176 C171 C172 C173 177.6(15) . . . . ? C171 C172 C173 C174 -4(3) . . . . ? C172 C173 C174 C175 3(2) . . . . ? C173 C174 C175 C170 -2.1(19) . . . . ? C171 C170 C175 C174 1.2(15) . . . . ? Li2 Cl2 Li1 N36 -124.4(4) . . . . ? Li5 Cl2 Li1 N36 117.9(4) . . . . ? Li8 Cl2 Li1 N36 8.4(4) . . . . ? Li2 Cl2 Li1 N23 108.3(5) . . . . ? Li5 Cl2 Li1 N23 -9.4(4) . . . . ? Li8 Cl2 Li1 N23 -119.0(4) . . . . ? Li2 Cl2 Li1 Cl1 -19.5(7) . . . . ? Li5 Cl2 Li1 Cl1 -137.2(5) . . . . ? Li8 Cl2 Li1 Cl1 113.2(5) . . . . ? Li2 Cl2 Li1 N22 102.3(4) . . . . ? Li5 Cl2 Li1 N22 -15.4(3) . . . . ? Li8 Cl2 Li1 N22 -124.9(3) . . . . ? Li2 Cl2 Li1 Li5 117.7(4) . . . . ? Li8 Cl2 Li1 Li5 -109.6(3) . . . . ? Li2 Cl2 Li1 Li8 -132.8(4) . . . . ? Li5 Cl2 Li1 Li8 109.6(3) . . . . ? Li2 Cl2 Li1 Sn1 -90.2(10) . . . . ? Li5 Cl2 Li1 Sn1 152.1(10) . . . . ? Li8 Cl2 Li1 Sn1 42.6(10) . . . . ? Sn1 Cl1 Li1 N36 -41.2(3) . . . . ? Sn1 Cl1 Li1 N23 84.8(4) . . . . ? Sn1 Cl1 Li1 Cl2 -147.8(5) . . . . ? Sn1 Cl1 Li1 N22 109.2(4) . . . . ? Sn1 Cl1 Li1 Li5 145.6(8) . . . . ? Sn1 Cl1 Li1 Li8 -89.4(5) . . . . ? Li5 Cl2 Li2 N5 10.7(5) . . . . ? Li1 Cl2 Li2 N5 -94.5(4) . . . . ? Li8 Cl2 Li2 N5 145.6(4) . . . . ? Li5 Cl2 Li2 N40 -118.5(6) . . . . ? Li1 Cl2 Li2 N40 136.3(5) . . . . ? Li8 Cl2 Li2 N40 16.4(7) . . . . ? Li5 Cl2 Li2 N1 118.9(4) . . . . ? Li1 Cl2 Li2 N1 13.8(6) . . . . ? Li8 Cl2 Li2 N1 -106.2(5) . . . . ? Li5 Cl2 Li2 Li3 -52.4(4) . . . . ? Li1 Cl2 Li2 Li3 -157.5(3) . . . . ? Li8 Cl2 Li2 Li3 82.5(4) . . . . ? Li5 Cl2 Li2 Sn2 64.3(3) . . . . ? Li1 Cl2 Li2 Sn2 -40.9(4) . . . . ? Li8 Cl2 Li2 Sn2 -160.8(3) . . . . ? Li7 Cl3 Li3 N10 129.3(4) . . . . ? Li6 Cl3 Li3 N10 -98.2(4) . . . . ? Li4 Cl3 Li3 N10 -7.8(4) . . . . ? Li7 Cl3 Li3 N6 -103.9(5) . . . . ? Li6 Cl3 Li3 N6 28.5(6) . . . . ? Li4 Cl3 Li3 N6 118.9(5) . . . . ? Li7 Cl3 Li3 N39 13.1(6) . . . . ? Li6 Cl3 Li3 N39 145.6(4) . . . . ? Li4 Cl3 Li3 N39 -124.0(4) . . . . ? Li7 Cl3 Li3 Li2 -47.0(4) . . . . ? Li6 Cl3 Li3 Li2 85.5(4) . . . . ? Li4 Cl3 Li3 Li2 175.9(3) . . . . ? Li7 Cl3 Li3 Li4 137.1(4) . . . . ? Li6 Cl3 Li3 Li4 -90.4(3) . . . . ? N5 Li2 Li3 N10 68.3(17) . . . . ? N40 Li2 Li3 N10 -68.2(17) . . . . ? N1 Li2 Li3 N10 -2(2) . . . . ? Cl2 Li2 Li3 N10 164.7(16) . . . . ? Sn2 Li2 Li3 N10 74.9(17) . . . . ? N5 Li2 Li3 N6 0.6(3) . . . . ? N40 Li2 Li3 N6 -135.9(5) . . . . ? N1 Li2 Li3 N6 -69.3(8) . . . . ? Cl2 Li2 Li3 N6 97.0(4) . . . . ? Sn2 Li2 Li3 N6 7.1(4) . . . . ? N5 Li2 Li3 N39 134.5(5) . . . . ? N40 Li2 Li3 N39 -1.9(3) . . . . ? N1 Li2 Li3 N39 64.6(8) . . . . ? Cl2 Li2 Li3 N39 -129.1(4) . . . . ? Sn2 Li2 Li3 N39 141.1(4) . . . . ? N5 Li2 Li3 Cl3 -124.6(4) . . . . ? N40 Li2 Li3 Cl3 98.9(4) . . . . ? N1 Li2 Li3 Cl3 165.5(7) . . . . ? Cl2 Li2 Li3 Cl3 -28.2(4) . . . . ? Sn2 Li2 Li3 Cl3 -118.0(3) . . . . ? N5 Li2 Li3 Li4 -120.4(6) . . . . ? N40 Li2 Li3 Li4 103.2(6) . . . . ? N1 Li2 Li3 Li4 169.7(6) . . . . ? Cl2 Li2 Li3 Li4 -24.0(7) . . . . ? Sn2 Li2 Li3 Li4 -113.8(5) . . . . ? Li7 Cl3 Li4 N9 -123.7(4) . . . . ? Li6 Cl3 Li4 N9 121.2(4) . . . . ? Li3 Cl3 Li4 N9 12.4(4) . . . . ? Li7 Cl3 Li4 N11 100.9(5) . . . . ? Li6 Cl3 Li4 N11 -14.2(4) . . . . ? Li3 Cl3 Li4 N11 -123.1(4) . . . . ? Li7 Cl3 Li4 Cl4 -18.7(7) . . . . ? Li6 Cl3 Li4 Cl4 -133.8(5) . . . . ? Li3 Cl3 Li4 Cl4 117.4(5) . . . . ? Li7 Cl3 Li4 N12 96.0(4) . . . . ? Li6 Cl3 Li4 N12 -19.1(3) . . . . ? Li3 Cl3 Li4 N12 -127.9(3) . . . . ? Li7 Cl3 Li4 Li6 115.1(4) . . . . ? Li3 Cl3 Li4 Li6 -108.8(3) . . . . ? Li7 Cl3 Li4 Li3 -136.1(4) . . . . ? Li6 Cl3 Li4 Li3 108.8(3) . . . . ? Li7 Cl3 Li4 Sn3 -86.4(10) . . . . ? Li6 Cl3 Li4 Sn3 158.5(9) . . . . ? Li3 Cl3 Li4 Sn3 49.7(9) . . . . ? Sn3 Cl4 Li4 N9 -38.3(3) . . . . ? Sn3 Cl4 Li4 N11 95.8(4) . . . . ? Sn3 Cl4 Li4 Cl3 -145.1(5) . . . . ? Sn3 Cl4 Li4 N12 118.6(3) . . . . ? Sn3 Cl4 Li4 Li6 150.6(6) . . . . ? Sn3 Cl4 Li4 Li3 -85.1(5) . . . . ? N10 Li3 Li4 N9 5.7(3) . . . . ? N6 Li3 Li4 N9 99.0(6) . . . . ? N39 Li3 Li4 N9 -92.9(5) . . . . ? Cl3 Li3 Li4 N9 -165.3(5) . . . . ? Li2 Li3 Li4 N9 -171.4(6) . . . . ? N10 Li3 Li4 N11 -114.8(6) . . . . ? N6 Li3 Li4 N11 -21.5(8) . . . . ? N39 Li3 Li4 N11 146.6(5) . . . . ? Cl3 Li3 Li4 N11 74.2(5) . . . . ? Li2 Li3 Li4 N11 68.1(7) . . . . ? N10 Li3 Li4 Cl3 171.1(5) . . . . ? N6 Li3 Li4 Cl3 -95.7(6) . . . . ? N39 Li3 Li4 Cl3 72.4(5) . . . . ? Li2 Li3 Li4 Cl3 -6.1(5) . . . . ? N10 Li3 Li4 Cl4 66.3(6) . . . . ? N6 Li3 Li4 Cl4 159.5(5) . . . . ? N39 Li3 Li4 Cl4 -32.4(8) . . . . ? Cl3 Li3 Li4 Cl4 -104.8(6) . . . . ? Li2 Li3 Li4 Cl4 -110.9(7) . . . . ? N10 Li3 Li4 N12 -135.7(4) . . . . ? N6 Li3 Li4 N12 -42.4(7) . . . . ? N39 Li3 Li4 N12 125.7(5) . . . . ? Cl3 Li3 Li4 N12 53.3(3) . . . . ? Li2 Li3 Li4 N12 47.1(6) . . . . ? N10 Li3 Li4 Li6 -143.6(4) . . . . ? N6 Li3 Li4 Li6 -50.3(6) . . . . ? N39 Li3 Li4 Li6 117.8(5) . . . . ? Cl3 Li3 Li4 Li6 45.4(2) . . . . ? Li2 Li3 Li4 Li6 39.3(5) . . . . ? N10 Li3 Li4 Sn3 13.2(4) . . . . ? N6 Li3 Li4 Sn3 106.5(6) . . . . ? N39 Li3 Li4 Sn3 -85.4(5) . . . . ? Cl3 Li3 Li4 Sn3 -157.8(4) . . . . ? Li2 Li3 Li4 Sn3 -163.9(4) . . . . ? Li2 Cl2 Li5 N22 -103.8(4) . . . . ? Li1 Cl2 Li5 N22 21.9(4) . . . . ? Li8 Cl2 Li5 N22 115.7(4) . . . . ? Li2 Cl2 Li5 N18 14.5(7) . . . . ? Li1 Cl2 Li5 N18 140.2(6) . . . . ? Li8 Cl2 Li5 N18 -126.0(6) . . . . ? Li2 Cl2 Li5 N17 138.2(4) . . . . ? Li1 Cl2 Li5 N17 -96.1(5) . . . . ? Li8 Cl2 Li5 N17 -2.4(5) . . . . ? Li2 Cl2 Li5 Li6 75.7(4) . . . . ? Li1 Cl2 Li5 Li6 -158.6(4) . . . . ? Li8 Cl2 Li5 Li6 -64.9(4) . . . . ? Li2 Cl2 Li5 Li1 -125.7(4) . . . . ? Li8 Cl2 Li5 Li1 93.7(3) . . . . ? N36 Li1 Li5 N22 129.5(5) . . . . ? N23 Li1 Li5 N22 15.4(3) . . . . ? Cl2 Li1 Li5 N22 -154.2(5) . . . . ? Cl1 Li1 Li5 N22 -58.0(8) . . . . ? Li8 Li1 Li5 N22 162.2(4) . . . . ? Sn1 Li1 Li5 N22 51.8(8) . . . . ? N36 Li1 Li5 N18 -171.9(8) . . . . ? N23 Li1 Li5 N18 74.0(9) . . . . ? Cl2 Li1 Li5 N18 -95.6(9) . . . . ? Cl1 Li1 Li5 N18 0.5(15) . . . . ? N22 Li1 Li5 N18 58.6(9) . . . . ? Li8 Li1 Li5 N18 -139.2(9) . . . . ? Sn1 Li1 Li5 N18 110.4(11) . . . . ? N36 Li1 Li5 N17 25.5(6) . . . . ? N23 Li1 Li5 N17 -88.6(4) . . . . ? Cl2 Li1 Li5 N17 101.8(4) . . . . ? Cl1 Li1 Li5 N17 -162.1(7) . . . . ? N22 Li1 Li5 N17 -104.0(5) . . . . ? Li8 Li1 Li5 N17 58.2(4) . . . . ? Sn1 Li1 Li5 N17 -52.2(9) . . . . ? N36 Li1 Li5 Cl2 -76.3(4) . . . . ? N23 Li1 Li5 Cl2 169.6(5) . . . . ? Cl1 Li1 Li5 Cl2 96.2(8) . . . . ? N22 Li1 Li5 Cl2 154.2(5) . . . . ? Li8 Li1 Li5 Cl2 -43.6(2) . . . . ? Sn1 Li1 Li5 Cl2 -154.0(9) . . . . ? N36 Li1 Li5 Li6 -41.7(8) . . . . ? N23 Li1 Li5 Li6 -155.8(6) . . . . ? Cl2 Li1 Li5 Li6 34.6(6) . . . . ? Cl1 Li1 Li5 Li6 130.8(7) . . . . ? N22 Li1 Li5 Li6 -171.2(7) . . . . ? Li8 Li1 Li5 Li6 -9.0(6) . . . . ? Sn1 Li1 Li5 Li6 -119.4(8) . . . . ? Li7 Cl3 Li6 N12 -101.4(4) . . . . ? Li4 Cl3 Li6 N12 26.9(4) . . . . ? Li3 Cl3 Li6 N12 119.2(4) . . . . ? Li7 Cl3 Li6 N16 13.0(7) . . . . ? Li4 Cl3 Li6 N16 141.3(6) . . . . ? Li3 Cl3 Li6 N16 -126.3(6) . . . . ? Li7 Cl3 Li6 N24 139.0(4) . . . . ? Li4 Cl3 Li6 N24 -92.7(5) . . . . ? Li3 Cl3 Li6 N24 -0.4(5) . . . . ? Li7 Cl3 Li6 Li5 76.1(4) . . . . ? Li4 Cl3 Li6 Li5 -155.6(4) . . . . ? Li3 Cl3 Li6 Li5 -63.3(4) . . . . ? Li7 Cl3 Li6 Li4 -128.3(4) . . . . ? Li3 Cl3 Li6 Li4 92.3(3) . . . . ? Li4 Cl3 Li6 Li7 128.3(4) . . . . ? Li3 Cl3 Li6 Li7 -139.4(4) . . . . ? N22 Li5 Li6 N12 -28(2) . . . . ? N18 Li5 Li6 N12 -75.8(13) . . . . ? N17 Li5 Li6 N12 44.5(13) . . . . ? Cl2 Li5 Li6 N12 153.8(12) . . . . ? Li1 Li5 Li6 N12 129.5(12) . . . . ? N22 Li5 Li6 N16 -69.1(14) . . . . ? N18 Li5 Li6 N16 -116.9(4) . . . . ? N17 Li5 Li6 N16 3.4(2) . . . . ? Cl2 Li5 Li6 N16 112.6(4) . . . . ? Li1 Li5 Li6 N16 88.3(6) . . . . ? N22 Li5 Li6 N24 52.8(14) . . . . ? N18 Li5 Li6 N24 4.9(3) . . . . ? N17 Li5 Li6 N24 125.2(4) . . . . ? Cl2 Li5 Li6 N24 -125.6(4) . . . . ? Li1 Li5 Li6 N24 -149.9(6) . . . . ? N22 Li5 Li6 Cl3 158.9(13) . . . . ? N18 Li5 Li6 Cl3 111.1(4) . . . . ? N17 Li5 Li6 Cl3 -128.6(4) . . . . ? Cl2 Li5 Li6 Cl3 -19.4(4) . . . . ? Li1 Li5 Li6 Cl3 -43.7(7) . . . . ? N22 Li5 Li6 Li4 130.0(13) . . . . ? N18 Li5 Li6 Li4 82.1(6) . . . . ? N17 Li5 Li6 Li4 -157.6(6) . . . . ? Cl2 Li5 Li6 Li4 -48.4(7) . . . . ? Li1 Li5 Li6 Li4 -72.7(9) . . . . ? N22 Li5 Li6 Li7 -167.8(13) . . . . ? N18 Li5 Li6 Li7 144.3(4) . . . . ? N17 Li5 Li6 Li7 -95.4(3) . . . . ? Cl2 Li5 Li6 Li7 13.8(4) . . . . ? Li1 Li5 Li6 Li7 -10.5(7) . . . . ? N9 Li4 Li6 N12 138.4(5) . . . . ? N11 Li4 Li6 N12 15.8(3) . . . . ? Cl3 Li4 Li6 N12 -148.0(5) . . . . ? Cl4 Li4 Li6 N12 -51.6(7) . . . . ? Li3 Li4 Li6 N12 167.4(4) . . . . ? Sn3 Li4 Li6 N12 57.8(10) . . . . ? N9 Li4 Li6 N16 -174.4(8) . . . . ? N11 Li4 Li6 N16 63.0(10) . . . . ? Cl3 Li4 Li6 N16 -100.8(10) . . . . ? Cl4 Li4 Li6 N16 -4.4(14) . . . . ? N12 Li4 Li6 N16 47.2(9) . . . . ? Li3 Li4 Li6 N16 -145.4(10) . . . . ? Sn3 Li4 Li6 N16 105.0(12) . . . . ? N9 Li4 Li6 N24 29.5(6) . . . . ? N11 Li4 Li6 N24 -93.1(4) . . . . ? Cl3 Li4 Li6 N24 103.1(4) . . . . ? Cl4 Li4 Li6 N24 -160.5(6) . . . . ? N12 Li4 Li6 N24 -108.9(5) . . . . ? Li3 Li4 Li6 N24 58.5(4) . . . . ? Sn3 Li4 Li6 N24 -51.1(11) . . . . ? N9 Li4 Li6 Cl3 -73.6(4) . . . . ? N11 Li4 Li6 Cl3 163.8(5) . . . . ? Cl4 Li4 Li6 Cl3 96.4(7) . . . . ? N12 Li4 Li6 Cl3 148.0(5) . . . . ? Li3 Li4 Li6 Cl3 -44.6(2) . . . . ? Sn3 Li4 Li6 Cl3 -154.2(11) . . . . ? N9 Li4 Li6 Li5 -32.3(8) . . . . ? N11 Li4 Li6 Li5 -154.9(6) . . . . ? Cl3 Li4 Li6 Li5 41.3(6) . . . . ? Cl4 Li4 Li6 Li5 137.7(6) . . . . ? N12 Li4 Li6 Li5 -170.7(7) . . . . ? Li3 Li4 Li6 Li5 -3.3(6) . . . . ? Sn3 Li4 Li6 Li5 -112.9(9) . . . . ? N9 Li4 Li6 Li7 -101.5(4) . . . . ? N11 Li4 Li6 Li7 135.9(4) . . . . ? Cl3 Li4 Li6 Li7 -27.9(2) . . . . ? Cl4 Li4 Li6 Li7 68.5(7) . . . . ? N12 Li4 Li6 Li7 120.1(4) . . . . ? Li3 Li4 Li6 Li7 -72.5(3) . . . . ? Sn3 Li4 Li6 Li7 177.9(10) . . . . ? Li6 Cl3 Li7 N33 10.4(5) . . . . ? Li4 Cl3 Li7 N33 -94.6(5) . . . . ? Li3 Cl3 Li7 N33 142.3(4) . . . . ? Li6 Cl3 Li7 N25 -119.0(6) . . . . ? Li4 Cl3 Li7 N25 136.1(5) . . . . ? Li3 Cl3 Li7 N25 12.9(8) . . . . ? Li6 Cl3 Li7 N29 116.8(4) . . . . ? Li4 Cl3 Li7 N29 11.8(6) . . . . ? Li3 Cl3 Li7 N29 -111.3(5) . . . . ? Li6 Cl3 Li7 Li8 -52.9(4) . . . . ? Li4 Cl3 Li7 Li8 -157.9(3) . . . . ? Li3 Cl3 Li7 Li8 79.0(5) . . . . ? Li6 Cl3 Li7 Sn6 -179.3(3) . . . . ? Li4 Cl3 Li7 Sn6 75.7(4) . . . . ? Li3 Cl3 Li7 Sn6 -47.4(4) . . . . ? Li4 Cl3 Li7 Li6 -105.0(4) . . . . ? Li3 Cl3 Li7 Li6 131.9(4) . . . . ? N12 Li6 Li7 N33 -84.1(4) . . . . ? N16 Li6 Li7 N33 20.5(4) . . . . ? N24 Li6 Li7 N33 133.1(6) . . . . ? Cl3 Li6 Li7 N33 -169.2(5) . . . . ? Li5 Li6 Li7 N33 82.1(4) . . . . ? Li4 Li6 Li7 N33 -132.7(4) . . . . ? N12 Li6 Li7 N25 -178.4(6) . . . . ? N16 Li6 Li7 N25 -73.8(7) . . . . ? N24 Li6 Li7 N25 38.8(9) . . . . ? Cl3 Li6 Li7 N25 96.6(7) . . . . ? Li5 Li6 Li7 N25 -12.2(7) . . . . ? Li4 Li6 Li7 N25 133.0(7) . . . . ? N12 Li6 Li7 N29 4.6(6) . . . . ? N16 Li6 Li7 N29 109.1(5) . . . . ? N24 Li6 Li7 N29 -138.2(6) . . . . ? Cl3 Li6 Li7 N29 -80.5(5) . . . . ? Li5 Li6 Li7 N29 170.7(5) . . . . ? Li4 Li6 Li7 N29 -44.1(5) . . . . ? N12 Li6 Li7 Cl3 85.1(4) . . . . ? N16 Li6 Li7 Cl3 -170.4(5) . . . . ? N24 Li6 Li7 Cl3 -57.7(5) . . . . ? Li5 Li6 Li7 Cl3 -108.8(4) . . . . ? Li4 Li6 Li7 Cl3 36.4(3) . . . . ? N12 Li6 Li7 Li8 -144.9(4) . . . . ? N16 Li6 Li7 Li8 -40.4(4) . . . . ? N24 Li6 Li7 Li8 72.3(6) . . . . ? Cl3 Li6 Li7 Li8 130.0(4) . . . . ? Li5 Li6 Li7 Li8 21.2(3) . . . . ? Li4 Li6 Li7 Li8 166.4(3) . . . . ? N12 Li6 Li7 Sn6 86.1(6) . . . . ? N16 Li6 Li7 Sn6 -169.3(4) . . . . ? N24 Li6 Li7 Sn6 -56.7(8) . . . . ? Cl3 Li6 Li7 Sn6 1.1(4) . . . . ? Li5 Li6 Li7 Sn6 -107.7(5) . . . . ? Li4 Li6 Li7 Sn6 37.5(5) . . . . ? Li2 Cl2 Li8 N35 128.9(4) . . . . ? Li5 Cl2 Li8 N35 -94.7(4) . . . . ? Li1 Cl2 Li8 N35 -4.2(4) . . . . ? Li2 Cl2 Li8 N34 -107.6(5) . . . . ? Li5 Cl2 Li8 N34 28.8(6) . . . . ? Li1 Cl2 Li8 N34 119.3(5) . . . . ? Li2 Cl2 Li8 N38 9.6(5) . . . . ? Li5 Cl2 Li8 N38 146.0(4) . . . . ? Li1 Cl2 Li8 N38 -123.4(4) . . . . ? Li2 Cl2 Li8 Li7 -49.9(4) . . . . ? Li5 Cl2 Li8 Li7 86.5(3) . . . . ? Li1 Cl2 Li8 Li7 177.0(3) . . . . ? Li2 Cl2 Li8 Li1 133.1(4) . . . . ? Li5 Cl2 Li8 Li1 -90.5(3) . . . . ? N33 Li7 Li8 N35 62.8(17) . . . . ? N25 Li7 Li8 N35 -73.3(17) . . . . ? N29 Li7 Li8 N35 -5(2) . . . . ? Cl3 Li7 Li8 N35 159.2(15) . . . . ? Sn6 Li7 Li8 N35 -80.1(17) . . . . ? Li6 Li7 Li8 N35 131.6(16) . . . . ? N33 Li7 Li8 N34 0.5(3) . . . . ? N25 Li7 Li8 N34 -135.6(5) . . . . ? N29 Li7 Li8 N34 -67.7(7) . . . . ? Cl3 Li7 Li8 N34 96.9(4) . . . . ? Sn6 Li7 Li8 N34 -142.4(4) . . . . ? Li6 Li7 Li8 N34 69.3(3) . . . . ? N33 Li7 Li8 N38 133.5(5) . . . . ? N25 Li7 Li8 N38 -2.6(3) . . . . ? N29 Li7 Li8 N38 65.4(7) . . . . ? Cl3 Li7 Li8 N38 -130.1(4) . . . . ? Sn6 Li7 Li8 N38 -9.3(4) . . . . ? Li6 Li7 Li8 N38 -157.7(4) . . . . ? N33 Li7 Li8 Cl2 -121.6(4) . . . . ? N25 Li7 Li8 Cl2 102.4(4) . . . . ? N29 Li7 Li8 Cl2 170.3(6) . . . . ? Cl3 Li7 Li8 Cl2 -25.2(4) . . . . ? Sn6 Li7 Li8 Cl2 95.6(3) . . . . ? Li6 Li7 Li8 Cl2 -52.7(3) . . . . ? N33 Li7 Li8 Li1 -118.6(6) . . . . ? N25 Li7 Li8 Li1 105.3(6) . . . . ? N29 Li7 Li8 Li1 173.3(6) . . . . ? Cl3 Li7 Li8 Li1 -22.2(7) . . . . ? Sn6 Li7 Li8 Li1 98.6(5) . . . . ? Li6 Li7 Li8 Li1 -49.8(5) . . . . ? N36 Li1 Li8 N35 5.1(3) . . . . ? N23 Li1 Li8 N35 -105.4(5) . . . . ? Cl2 Li1 Li8 N35 175.2(5) . . . . ? Cl1 Li1 Li8 N35 68.1(5) . . . . ? N22 Li1 Li8 N35 -128.3(4) . . . . ? Li5 Li1 Li8 N35 -139.2(4) . . . . ? Sn1 Li1 Li8 N35 13.4(4) . . . . ? N36 Li1 Li8 N34 97.9(6) . . . . ? N23 Li1 Li8 N34 -12.7(8) . . . . ? Cl2 Li1 Li8 N34 -92.0(6) . . . . ? Cl1 Li1 Li8 N34 160.9(5) . . . . ? N22 Li1 Li8 N34 -35.5(7) . . . . ? Li5 Li1 Li8 N34 -46.4(5) . . . . ? Sn1 Li1 Li8 N34 106.2(6) . . . . ? N36 Li1 Li8 N38 -94.8(5) . . . . ? N23 Li1 Li8 N38 154.6(5) . . . . ? Cl2 Li1 Li8 N38 75.2(5) . . . . ? Cl1 Li1 Li8 N38 -31.9(8) . . . . ? N22 Li1 Li8 N38 131.7(5) . . . . ? Li5 Li1 Li8 N38 120.8(5) . . . . ? Sn1 Li1 Li8 N38 -86.6(5) . . . . ? N36 Li1 Li8 Cl2 -170.1(5) . . . . ? N23 Li1 Li8 Cl2 79.3(5) . . . . ? Cl1 Li1 Li8 Cl2 -107.1(6) . . . . ? N22 Li1 Li8 Cl2 56.5(3) . . . . ? Li5 Li1 Li8 Cl2 45.6(2) . . . . ? Sn1 Li1 Li8 Cl2 -161.9(4) . . . . ? N36 Li1 Li8 Li7 -174.4(6) . . . . ? N23 Li1 Li8 Li7 75.0(7) . . . . ? Cl2 Li1 Li8 Li7 -4.3(5) . . . . ? Cl1 Li1 Li8 Li7 -111.5(6) . . . . ? N22 Li1 Li8 Li7 52.1(6) . . . . ? Li5 Li1 Li8 Li7 41.2(5) . . . . ? Sn1 Li1 Li8 Li7 -166.2(4) . . . . ? N5 Li2 N1 N2 41.5(7) . . . . ? N40 Li2 N1 N2 153.3(4) . . . . ? Cl2 Li2 N1 N2 -67.6(6) . . . . ? Li3 Li2 N1 N2 98.5(8) . . . . ? Sn2 Li2 N1 N2 0.9(4) . . . . ? N5 Li2 N1 N43 -154.5(4) . . . . ? N40 Li2 N1 N43 -42.7(6) . . . . ? Cl2 Li2 N1 N43 96.4(6) . . . . ? Li3 Li2 N1 N43 -97.6(8) . . . . ? Sn2 Li2 N1 N43 164.9(5) . . . . ? N43 N1 N2 C104 -1.8(6) . . . . ? Li2 N1 N2 C104 164.4(5) . . . . ? N43 N1 N2 Sn2 -167.7(3) . . . . ? Li2 N1 N2 Sn2 -1.5(6) . . . . ? C103 C104 N2 N1 1.6(6) . . . . ? C105 C104 N2 N1 -178.4(6) . . . . ? C103 C104 N2 Sn2 166.8(4) . . . . ? C105 C104 N2 Sn2 -13.1(9) . . . . ? C7 C8 N4 N5 -1.4(6) . . . . ? C9 C8 N4 N5 179.8(6) . . . . ? C7 C8 N4 Sn2 -164.5(4) . . . . ? C9 C8 N4 Sn2 16.7(9) . . . . ? C8 N4 N5 N6 1.9(6) . . . . ? Sn2 N4 N5 N6 167.9(3) . . . . ? C8 N4 N5 Li2 178.1(5) . . . . ? Sn2 N4 N5 Li2 -16.0(7) . . . . ? N40 Li2 N5 N6 38.8(6) . . . . ? N1 Li2 N5 N6 143.7(4) . . . . ? Cl2 Li2 N5 N6 -102.4(5) . . . . ? Li3 Li2 N5 N6 -0.9(4) . . . . ? Sn2 Li2 N5 N6 -174.0(5) . . . . ? N40 Li2 N5 N4 -137.1(5) . . . . ? N1 Li2 N5 N4 -32.2(7) . . . . ? Cl2 Li2 N5 N4 81.7(6) . . . . ? Li3 Li2 N5 N4 -176.8(5) . . . . ? Sn2 Li2 N5 N4 10.1(4) . . . . ? N4 N5 N6 C7 -1.7(6) . . . . ? Li2 N5 N6 C7 -178.2(5) . . . . ? N4 N5 N6 Li3 178.1(4) . . . . ? Li2 N5 N6 Li3 1.5(7) . . . . ? C8 C7 N6 N5 0.7(6) . . . . ? C12 C7 N6 N5 -179.7(5) . . . . ? C8 C7 N6 Li3 -178.9(5) . . . . ? C12 C7 N6 Li3 0.7(10) . . . . ? N10 Li3 N6 N5 -164.7(4) . . . . ? N39 Li3 N6 N5 -41.3(6) . . . . ? Cl3 Li3 N6 N5 73.8(6) . . . . ? Li2 Li3 N6 N5 -0.9(4) . . . . ? Li4 Li3 N6 N5 128.2(5) . . . . ? N10 Li3 N6 C7 15.0(9) . . . . ? N39 Li3 N6 C7 138.4(5) . . . . ? Cl3 Li3 N6 C7 -106.6(6) . . . . ? Li2 Li3 N6 C7 178.7(6) . . . . ? Li4 Li3 N6 C7 -52.1(9) . . . . ? C21 C20 N8 N9 174.7(6) . . . . ? C19 C20 N8 N9 -0.4(6) . . . . ? C21 C20 N8 Sn3 -20.1(9) . . . . ? C19 C20 N8 Sn3 164.8(4) . . . . ? C20 N8 N9 N10 0.7(6) . . . . ? Sn3 N8 N9 N10 -168.0(3) . . . . ? C20 N8 N9 Li4 -164.4(5) . . . . ? Sn3 N8 N9 Li4 26.9(6) . . . . ? N11 Li4 N9 N10 96.6(7) . . . . ? Cl3 Li4 N9 N10 -19.0(6) . . . . ? Cl4 Li4 N9 N10 -150.2(4) . . . . ? N12 Li4 N9 N10 63.6(8) . . . . ? Li6 Li4 N9 N10 24.1(7) . . . . ? Li3 Li4 N9 N10 -8.8(4) . . . . ? Sn3 Li4 N9 N10 179.0(5) . . . . ? N11 Li4 N9 N8 -100.0(7) . . . . ? Cl3 Li4 N9 N8 144.4(4) . . . . ? Cl4 Li4 N9 N8 13.2(6) . . . . ? N12 Li4 N9 N8 -133.0(6) . . . . ? Li6 Li4 N9 N8 -172.5(4) . . . . ? Li3 Li4 N9 N8 154.6(5) . . . . ? Sn3 Li4 N9 N8 -17.6(4) . . . . ? N8 N9 N10 C19 -0.6(6) . . . . ? Li4 N9 N10 C19 164.4(5) . . . . ? N8 N9 N10 Li3 -150.1(5) . . . . ? Li4 N9 N10 Li3 15.0(7) . . . . ? C24 C19 N10 N9 -177.3(5) . . . . ? C20 C19 N10 N9 0.3(6) . . . . ? C24 C19 N10 Li3 -29.0(9) . . . . ? C20 C19 N10 Li3 148.5(5) . . . . ? N6 Li3 N10 N9 -134.9(5) . . . . ? N39 Li3 N10 N9 105.6(6) . . . . ? Cl3 Li3 N10 N9 -2.2(6) . . . . ? Li2 Li3 N10 N9 164.7(15) . . . . ? Li4 Li3 N10 N9 -8.5(4) . . . . ? N6 Li3 N10 C19 80.9(6) . . . . ? N39 Li3 N10 C19 -38.6(8) . . . . ? Cl3 Li3 N10 C19 -146.4(4) . . . . ? Li2 Li3 N10 C19 20(2) . . . . ? Li4 Li3 N10 C19 -152.7(5) . . . . ? C55 C56 N11 N12 0.1(6) . . . . ? C57 C56 N11 N12 -179.6(6) . . . . ? C55 C56 N11 Li4 148.5(6) . . . . ? C57 C56 N11 Li4 -31.3(10) . . . . ? N9 Li4 N11 N12 -125.6(6) . . . . ? Cl3 Li4 N11 N12 -11.3(6) . . . . ? Cl4 Li4 N11 N12 124.7(4) . . . . ? Li6 Li4 N11 N12 -22.9(4) . . . . ? Li3 Li4 N11 N12 -54.5(6) . . . . ? Sn3 Li4 N11 N12 172.0(4) . . . . ? N9 Li4 N11 C56 87.8(9) . . . . ? Cl3 Li4 N11 C56 -157.9(5) . . . . ? Cl4 Li4 N11 C56 -21.8(8) . . . . ? N12 Li4 N11 C56 -146.6(8) . . . . ? Li6 Li4 N11 C56 -169.5(6) . . . . ? Li3 Li4 N11 C56 158.9(5) . . . . ? Sn3 Li4 N11 C56 25.4(7) . . . . ? C56 N11 N12 N13 -0.5(6) . . . . ? Li4 N11 N12 N13 -155.5(5) . . . . ? C56 N11 N12 Li6 -165.9(4) . . . . ? Li4 N11 N12 Li6 39.0(6) . . . . ? C56 N11 N12 Li4 155.1(6) . . . . ? N16 Li6 N12 N11 176.0(4) . . . . ? N24 Li6 N12 N11 69.6(6) . . . . ? Cl3 Li6 N12 N11 -47.0(5) . . . . ? Li5 Li6 N12 N11 139.7(11) . . . . ? Li4 Li6 N12 N11 -24.5(4) . . . . ? Li7 Li6 N12 N11 -81.5(5) . . . . ? N16 Li6 N12 N13 13.1(7) . . . . ? N24 Li6 N12 N13 -93.2(6) . . . . ? Cl3 Li6 N12 N13 150.2(4) . . . . ? Li5 Li6 N12 N13 -23.1(15) . . . . ? Li4 Li6 N12 N13 172.7(5) . . . . ? Li7 Li6 N12 N13 115.6(5) . . . . ? N16 Li6 N12 Li4 -159.6(4) . . . . ? N24 Li6 N12 Li4 94.1(5) . . . . ? Cl3 Li6 N12 Li4 -22.5(3) . . . . ? Li5 Li6 N12 Li4 164.2(13) . . . . ? Li7 Li6 N12 Li4 -57.0(3) . . . . ? N9 Li4 N12 N11 78.4(8) . . . . ? Cl3 Li4 N12 N11 168.7(6) . . . . ? Cl4 Li4 N12 N11 -63.3(5) . . . . ? Li6 Li4 N12 N11 146.3(6) . . . . ? Li3 Li4 N12 N11 134.1(6) . . . . ? Sn3 Li4 N12 N11 -9.9(4) . . . . ? N9 Li4 N12 N13 122.7(8) . . . . ? N11 Li4 N12 N13 44.3(8) . . . . ? Cl3 Li4 N12 N13 -147.0(6) . . . . ? Cl4 Li4 N12 N13 -19.0(9) . . . . ? Li6 Li4 N12 N13 -169.4(8) . . . . ? Li3 Li4 N12 N13 178.3(6) . . . . ? Sn3 Li4 N12 N13 34.4(9) . . . . ? N9 Li4 N12 Li6 -67.9(7) . . . . ? N11 Li4 N12 Li6 -146.3(6) . . . . ? Cl3 Li4 N12 Li6 22.4(3) . . . . ? Cl4 Li4 N12 Li6 150.4(5) . . . . ? Li3 Li4 N12 Li6 -12.3(4) . . . . ? Sn3 Li4 N12 Li6 -156.2(5) . . . . ? N11 N12 N13 C55 0.6(6) . . . . ? Li6 N12 N13 C55 164.5(5) . . . . ? Li4 N12 N13 C55 -28.9(8) . . . . ? N11 N12 N13 Sn4 152.8(3) . . . . ? Li6 N12 N13 Sn4 -43.3(6) . . . . ? Li4 N12 N13 Sn4 123.3(6) . . . . ? C56 C55 N13 N12 -0.5(6) . . . . ? C60 C55 N13 N12 178.8(6) . . . . ? C56 C55 N13 Sn4 -153.5(4) . . . . ? C60 C55 N13 Sn4 25.8(8) . . . . ? C31 C32 N15 N16 0.8(5) . . . . ? C33 C32 N15 N16 179.3(5) . . . . ? C31 C32 N15 Sn4 169.2(3) . . . . ? C33 C32 N15 Sn4 -12.3(8) . . . . ? C32 N15 N16 N17 -0.4(5) . . . . ? Sn4 N15 N16 N17 -168.7(3) . . . . ? C32 N15 N16 Li6 -170.6(5) . . . . ? Sn4 N15 N16 Li6 21.1(7) . . . . ? N12 Li6 N16 N17 -171.0(4) . . . . ? N24 Li6 N16 N17 -53.6(5) . . . . ? Cl3 Li6 N16 N17 76.1(7) . . . . ? Li5 Li6 N16 N17 -5.1(4) . . . . ? Li4 Li6 N16 N17 149.6(8) . . . . ? Li7 Li6 N16 N17 83.4(4) . . . . ? N12 Li6 N16 N15 -1.3(7) . . . . ? N24 Li6 N16 N15 116.2(5) . . . . ? Cl3 Li6 N16 N15 -114.2(6) . . . . ? Li5 Li6 N16 N15 164.6(5) . . . . ? Li4 Li6 N16 N15 -40.6(12) . . . . ? Li7 Li6 N16 N15 -106.8(5) . . . . ? N15 N16 N17 C31 -0.2(5) . . . . ? Li6 N16 N17 C31 171.4(4) . . . . ? N15 N16 N17 Li5 -163.3(4) . . . . ? Li6 N16 N17 Li5 8.4(6) . . . . ? C36 C31 N17 N16 -178.9(5) . . . . ? C32 C31 N17 N16 0.7(6) . . . . ? C36 C31 N17 Li5 -18.4(9) . . . . ? C32 C31 N17 Li5 161.3(5) . . . . ? N22 Li5 N17 N16 154.5(4) . . . . ? N18 Li5 N17 N16 45.1(6) . . . . ? Cl2 Li5 N17 N16 -94.8(5) . . . . ? Li6 Li5 N17 N16 -5.3(4) . . . . ? Li1 Li5 N17 N16 -143.5(4) . . . . ? N22 Li5 N17 C31 -4.0(7) . . . . ? N18 Li5 N17 C31 -113.4(5) . . . . ? Cl2 Li5 N17 C31 106.7(5) . . . . ? Li6 Li5 N17 C31 -163.8(5) . . . . ? Li1 Li5 N17 C31 58.0(6) . . . . ? N22 Li5 N18 N24 -172.6(4) . . . . ? N17 Li5 N18 N24 -57.4(5) . . . . ? Cl2 Li5 N18 N24 71.0(7) . . . . ? Li6 Li5 N18 N24 -7.5(4) . . . . ? Li1 Li5 N18 N24 139.2(8) . . . . ? N22 Li5 N18 N19 -3.3(7) . . . . ? N17 Li5 N18 N19 111.9(5) . . . . ? Cl2 Li5 N18 N19 -119.8(6) . . . . ? Li6 Li5 N18 N19 161.7(5) . . . . ? Li1 Li5 N18 N19 -51.5(12) . . . . ? N24 N18 N19 C49 -1.2(5) . . . . ? Li5 N18 N19 C49 -171.1(5) . . . . ? N24 N18 N19 Sn5 -169.7(3) . . . . ? Li5 N18 N19 Sn5 20.4(7) . . . . ? C50 C49 N19 N18 0.8(6) . . . . ? C54 C49 N19 N18 -179.6(6) . . . . ? C50 C49 N19 Sn5 168.7(3) . . . . ? C54 C49 N19 Sn5 -11.7(8) . . . . ? C43 C44 N21 N22 1.4(6) . . . . ? C45 C44 N21 N22 179.7(5) . . . . ? C43 C44 N21 Sn5 -142.4(4) . . . . ? C45 C44 N21 Sn5 36.0(8) . . . . ? C44 N21 N22 N23 -0.1(6) . . . . ? Sn5 N21 N22 N23 145.0(3) . . . . ? C44 N21 N22 Li5 160.3(5) . . . . ? Sn5 N21 N22 Li5 -54.7(6) . . . . ? C44 N21 N22 Li1 -25.5(9) . . . . ? Sn5 N21 N22 Li1 119.5(7) . . . . ? N18 Li5 N22 N21 22.7(7) . . . . ? N17 Li5 N22 N21 -83.3(6) . . . . ? Cl2 Li5 N22 N21 158.7(4) . . . . ? Li6 Li5 N22 N21 -19.6(17) . . . . ? Li1 Li5 N22 N21 177.1(5) . . . . ? N18 Li5 N22 N23 -178.9(4) . . . . ? N17 Li5 N22 N23 75.1(6) . . . . ? Cl2 Li5 N22 N23 -42.9(6) . . . . ? Li6 Li5 N22 N23 138.8(13) . . . . ? Li1 Li5 N22 N23 -24.5(4) . . . . ? N18 Li5 N22 Li1 -154.3(4) . . . . ? N17 Li5 N22 Li1 99.6(4) . . . . ? Cl2 Li5 N22 Li1 -18.4(3) . . . . ? Li6 Li5 N22 Li1 163.3(14) . . . . ? N36 Li1 N22 N21 110.4(9) . . . . ? N23 Li1 N22 N21 36.1(8) . . . . ? Cl2 Li1 N22 N21 -156.9(7) . . . . ? Cl1 Li1 N22 N21 -26.5(10) . . . . ? Li5 Li1 N22 N21 -175.2(9) . . . . ? Li8 Li1 N22 N21 167.5(7) . . . . ? Sn1 Li1 N22 N21 29.2(10) . . . . ? N36 Li1 N22 N23 74.3(7) . . . . ? Cl2 Li1 N22 N23 167.0(5) . . . . ? Cl1 Li1 N22 N23 -62.6(5) . . . . ? Li5 Li1 N22 N23 148.7(5) . . . . ? Li8 Li1 N22 N23 131.4(5) . . . . ? Sn1 Li1 N22 N23 -6.9(4) . . . . ? N36 Li1 N22 Li5 -74.4(7) . . . . ? N23 Li1 N22 Li5 -148.7(5) . . . . ? Cl2 Li1 N22 Li5 18.3(3) . . . . ? Cl1 Li1 N22 Li5 148.7(5) . . . . ? Li8 Li1 N22 Li5 -17.2(4) . . . . ? Sn1 Li1 N22 Li5 -155.6(4) . . . . ? N21 N22 N23 C43 -1.2(6) . . . . ? Li5 N22 N23 C43 -162.3(5) . . . . ? Li1 N22 N23 C43 160.3(6) . . . . ? N21 N22 N23 Li1 -161.6(4) . . . . ? Li5 N22 N23 Li1 37.4(6) . . . . ? C44 C43 N23 N22 2.0(6) . . . . ? C48 C43 N23 N22 -179.6(5) . . . . ? C44 C43 N23 Li1 153.5(6) . . . . ? C48 C43 N23 Li1 -28.2(10) . . . . ? N36 Li1 N23 N22 -124.9(6) . . . . ? Cl2 Li1 N23 N22 -13.3(5) . . . . ? Cl1 Li1 N23 N22 127.4(4) . . . . ? Li5 Li1 N23 N22 -20.9(4) . . . . ? Li8 Li1 N23 N22 -57.6(6) . . . . ? Sn1 Li1 N23 N22 174.2(3) . . . . ? N36 Li1 N23 C43 84.5(8) . . . . ? Cl2 Li1 N23 C43 -163.9(5) . . . . ? Cl1 Li1 N23 C43 -23.2(8) . . . . ? N22 Li1 N23 C43 -150.6(9) . . . . ? Li5 Li1 N23 C43 -171.5(7) . . . . ? Li8 Li1 N23 C43 151.8(5) . . . . ? Sn1 Li1 N23 C43 23.6(7) . . . . ? N19 N18 N24 C50 1.1(5) . . . . ? Li5 N18 N24 C50 172.3(4) . . . . ? N19 N18 N24 Li6 -159.1(4) . . . . ? Li5 N18 N24 Li6 12.1(6) . . . . ? C49 C50 N24 N18 -0.5(6) . . . . ? C51 C50 N24 N18 178.3(5) . . . . ? C49 C50 N24 Li6 156.6(5) . . . . ? C51 C50 N24 Li6 -24.6(9) . . . . ? N12 Li6 N24 N18 149.5(4) . . . . ? N16 Li6 N24 N18 41.7(6) . . . . ? Cl3 Li6 N24 N18 -101.3(5) . . . . ? Li5 Li6 N24 N18 -7.5(4) . . . . ? Li4 Li6 N24 N18 -149.3(4) . . . . ? Li7 Li6 N24 N18 -70.7(7) . . . . ? N12 Li6 N24 C50 -5.6(8) . . . . ? N16 Li6 N24 C50 -113.3(5) . . . . ? Cl3 Li6 N24 C50 103.7(6) . . . . ? Li5 Li6 N24 C50 -162.5(6) . . . . ? Li4 Li6 N24 C50 55.7(6) . . . . ? Li7 Li6 N24 C50 134.2(5) . . . . ? N33 Li7 N25 N38 -35.7(6) . . . . ? N29 Li7 N25 N38 -139.7(4) . . . . ? Cl3 Li7 N25 N38 92.0(7) . . . . ? Li8 Li7 N25 N38 4.0(4) . . . . ? Sn6 Li7 N25 N38 176.7(5) . . . . ? Li6 Li7 N25 N38 42.8(8) . . . . ? N33 Li7 N25 N26 133.3(5) . . . . ? N29 Li7 N25 N26 29.3(7) . . . . ? Cl3 Li7 N25 N26 -99.0(7) . . . . ? Li8 Li7 N25 N26 173.0(6) . . . . ? Sn6 Li7 N25 N26 -14.3(4) . . . . ? Li6 Li7 N25 N26 -148.2(5) . . . . ? N38 N25 N26 C86 -0.8(6) . . . . ? Li7 N25 N26 C86 -170.5(5) . . . . ? N38 N25 N26 Sn6 -167.4(3) . . . . ? Li7 N25 N26 Sn6 22.9(7) . . . . ? C87 C86 N26 N25 -179.5(6) . . . . ? C85 C86 N26 N25 0.9(6) . . . . ? C87 C86 N26 Sn6 -15.4(10) . . . . ? C85 C86 N26 Sn6 165.0(4) . . . . ? C91 C92 N28 N29 -0.3(6) . . . . ? C93 C92 N28 N29 178.2(5) . . . . ? C91 C92 N28 Sn6 -166.6(3) . . . . ? C93 C92 N28 Sn6 12.0(8) . . . . ? C92 N28 N29 N30 1.8(5) . . . . ? Sn6 N28 N29 N30 167.9(3) . . . . ? C92 N28 N29 Li7 -151.0(5) . . . . ? Sn6 N28 N29 Li7 15.1(6) . . . . ? N33 Li7 N29 N30 49.8(6) . . . . ? N25 Li7 N29 N30 160.6(4) . . . . ? Cl3 Li7 N29 N30 -59.0(6) . . . . ? Li8 Li7 N29 N30 105.2(7) . . . . ? Sn6 Li7 N29 N30 -158.0(5) . . . . ? Li6 Li7 N29 N30 -21.4(7) . . . . ? N33 Li7 N29 N28 -160.8(4) . . . . ? N25 Li7 N29 N28 -50.0(6) . . . . ? Cl3 Li7 N29 N28 90.4(5) . . . . ? Li8 Li7 N29 N28 -105.4(7) . . . . ? Sn6 Li7 N29 N28 -8.6(4) . . . . ? Li6 Li7 N29 N28 128.0(5) . . . . ? N28 N29 N30 C91 -2.5(6) . . . . ? Li7 N29 N30 C91 150.1(5) . . . . ? N28 N29 N30 Sn7 -174.4(3) . . . . ? Li7 N29 N30 Sn7 -21.7(6) . . . . ? C92 C91 N30 N29 2.3(6) . . . . ? C96 C91 N30 N29 -177.6(6) . . . . ? C92 C91 N30 Sn7 174.4(3) . . . . ? C96 C91 N30 Sn7 -5.5(8) . . . . ? C73 C74 N32 N33 0.7(6) . . . . ? C75 C74 N32 N33 -179.0(6) . . . . ? C73 C74 N32 Sn7 -166.8(3) . . . . ? C75 C74 N32 Sn7 13.5(9) . . . . ? C74 N32 N33 N34 -0.5(6) . . . . ? Sn7 N32 N33 N34 168.4(3) . . . . ? C74 N32 N33 Li7 169.8(5) . . . . ? Sn7 N32 N33 Li7 -21.3(6) . . . . ? N25 Li7 N33 N34 39.1(6) . . . . ? N29 Li7 N33 N34 142.9(4) . . . . ? Cl3 Li7 N33 N34 -102.7(5) . . . . ? Li8 Li7 N33 N34 -0.7(4) . . . . ? Sn6 Li7 N33 N34 94.5(8) . . . . ? Li6 Li7 N33 N34 -96.3(4) . . . . ? N25 Li7 N33 N32 -130.4(5) . . . . ? N29 Li7 N33 N32 -26.6(7) . . . . ? Cl3 Li7 N33 N32 87.8(6) . . . . ? Li8 Li7 N33 N32 -170.2(5) . . . . ? Sn6 Li7 N33 N32 -75.0(9) . . . . ? Li6 Li7 N33 N32 94.2(5) . . . . ? N32 N33 N34 C73 0.2(5) . . . . ? Li7 N33 N34 C73 -171.2(4) . . . . ? N32 N33 N34 Li8 172.6(4) . . . . ? Li7 N33 N34 Li8 1.1(6) . . . . ? C74 C73 N34 N33 0.2(6) . . . . ? C78 C73 N34 N33 -179.0(5) . . . . ? C74 C73 N34 Li8 -170.7(5) . . . . ? C78 C73 N34 Li8 10.1(9) . . . . ? N35 Li8 N34 N33 -165.2(4) . . . . ? N38 Li8 N34 N33 -41.3(6) . . . . ? Cl2 Li8 N34 N33 76.1(6) . . . . ? Li7 Li8 N34 N33 -0.7(4) . . . . ? Li1 Li8 N34 N33 127.7(5) . . . . ? N35 Li8 N34 C73 4.9(8) . . . . ? N38 Li8 N34 C73 128.8(5) . . . . ? Cl2 Li8 N34 C73 -113.8(6) . . . . ? Li7 Li8 N34 C73 169.4(6) . . . . ? Li1 Li8 N34 C73 -62.2(8) . . . . ? C79 C80 N35 N36 0.7(6) . . . . ? C81 C80 N35 N36 -178.4(6) . . . . ? C79 C80 N35 Li8 153.3(5) . . . . ? C81 C80 N35 Li8 -25.9(9) . . . . ? N34 Li8 N35 N36 -133.0(5) . . . . ? N38 Li8 N35 N36 108.6(5) . . . . ? Cl2 Li8 N35 N36 -4.1(6) . . . . ? Li7 Li8 N35 N36 171.5(15) . . . . ? Li1 Li8 N35 N36 -7.4(4) . . . . ? N34 Li8 N35 C80 77.1(7) . . . . ? N38 Li8 N35 C80 -41.4(8) . . . . ? Cl2 Li8 N35 C80 -154.0(4) . . . . ? Li7 Li8 N35 C80 21.6(19) . . . . ? Li1 Li8 N35 C80 -157.4(6) . . . . ? C80 N35 N36 N37 -0.4(6) . . . . ? Li8 N35 N36 N37 -156.5(4) . . . . ? C80 N35 N36 Li1 169.5(5) . . . . ? Li8 N35 N36 Li1 13.4(7) . . . . ? N23 Li1 N36 N35 99.7(7) . . . . ? Cl2 Li1 N36 N35 -15.1(6) . . . . ? Cl1 Li1 N36 N35 -146.8(4) . . . . ? N22 Li1 N36 N35 69.2(8) . . . . ? Li5 Li1 N36 N35 29.2(7) . . . . ? Li8 Li1 N36 N35 -8.2(4) . . . . ? Sn1 Li1 N36 N35 -179.9(5) . . . . ? N23 Li1 N36 N37 -91.7(7) . . . . ? Cl2 Li1 N36 N37 153.5(4) . . . . ? Cl1 Li1 N36 N37 21.8(6) . . . . ? N22 Li1 N36 N37 -122.1(6) . . . . ? Li5 Li1 N36 N37 -162.2(4) . . . . ? Li8 Li1 N36 N37 160.4(5) . . . . ? Sn1 Li1 N36 N37 -11.2(4) . . . . ? N35 N36 N37 C79 -0.1(6) . . . . ? Li1 N36 N37 C79 -170.1(5) . . . . ? N35 N36 N37 Sn1 -172.9(3) . . . . ? Li1 N36 N37 Sn1 17.1(6) . . . . ? C80 C79 N37 N36 0.5(6) . . . . ? C84 C79 N37 N36 176.6(6) . . . . ? C80 C79 N37 Sn1 171.3(4) . . . . ? C84 C79 N37 Sn1 -12.6(10) . . . . ? N26 N25 N38 C85 0.4(6) . . . . ? Li7 N25 N38 C85 171.2(5) . . . . ? N26 N25 N38 Li8 -177.3(5) . . . . ? Li7 N25 N38 Li8 -6.5(7) . . . . ? C86 C85 N38 N25 0.2(6) . . . . ? C90 C85 N38 N25 178.6(6) . . . . ? C86 C85 N38 Li8 177.4(5) . . . . ? C90 C85 N38 Li8 -4.2(10) . . . . ? N35 Li8 N38 N25 167.1(4) . . . . ? N34 Li8 N38 N25 44.9(6) . . . . ? Cl2 Li8 N38 N25 -82.1(5) . . . . ? Li7 Li8 N38 N25 4.0(4) . . . . ? Li1 Li8 N38 N25 -125.2(5) . . . . ? N35 Li8 N38 C85 -9.9(9) . . . . ? N34 Li8 N38 C85 -132.1(6) . . . . ? Cl2 Li8 N38 C85 100.9(6) . . . . ? Li7 Li8 N38 C85 -173.0(6) . . . . ? Li1 Li8 N38 C85 57.9(8) . . . . ? C109 C110 N39 N40 -1.9(6) . . . . ? C111 C110 N39 N40 176.8(6) . . . . ? C109 C110 N39 Li3 174.0(6) . . . . ? C111 C110 N39 Li3 -7.3(10) . . . . ? N10 Li3 N39 N40 167.0(5) . . . . ? N6 Li3 N39 N40 43.4(6) . . . . ? Cl3 Li3 N39 N40 -85.2(5) . . . . ? Li2 Li3 N39 N40 3.0(4) . . . . ? Li4 Li3 N39 N40 -127.5(5) . . . . ? N10 Li3 N39 C110 -8.5(9) . . . . ? N6 Li3 N39 C110 -132.1(6) . . . . ? Cl3 Li3 N39 C110 99.3(6) . . . . ? Li2 Li3 N39 C110 -172.5(6) . . . . ? Li4 Li3 N39 C110 57.1(8) . . . . ? C110 N39 N40 N41 1.8(6) . . . . ? Li3 N39 N40 N41 -174.8(5) . . . . ? C110 N39 N40 Li2 171.7(4) . . . . ? Li3 N39 N40 Li2 -4.9(7) . . . . ? N5 Li2 N40 N39 -36.4(6) . . . . ? N1 Li2 N40 N39 -142.9(4) . . . . ? Cl2 Li2 N40 N39 90.8(6) . . . . ? Li3 Li2 N40 N39 3.0(4) . . . . ? Sn2 Li2 N40 N39 -94.4(8) . . . . ? N5 Li2 N40 N41 131.5(5) . . . . ? N1 Li2 N40 N41 25.0(7) . . . . ? Cl2 Li2 N40 N41 -101.3(7) . . . . ? Li3 Li2 N40 N41 170.9(5) . . . . ? Sn2 Li2 N40 N41 73.5(9) . . . . ? C110 C109 N41 N40 -0.3(6) . . . . ? C114 C109 N41 N40 -178.2(6) . . . . ? C110 C109 N41 Sn8 167.6(4) . . . . ? C114 C109 N41 Sn8 -10.3(9) . . . . ? N39 N40 N41 C109 -1.0(6) . . . . ? Li2 N40 N41 C109 -169.6(5) . . . . ? N39 N40 N41 Sn8 -169.9(3) . . . . ? Li2 N40 N41 Sn8 21.4(7) . . . . ? N2 N1 N43 C103 1.3(6) . . . . ? Li2 N1 N43 C103 -164.7(5) . . . . ? N2 N1 N43 Sn8 177.1(3) . . . . ? Li2 N1 N43 Sn8 11.2(7) . . . . ? C104 C103 N43 N1 -0.2(6) . . . . ? C108 C103 N43 N1 177.4(6) . . . . ? C104 C103 N43 Sn8 -176.2(3) . . . . ? C108 C103 N43 Sn8 1.5(9) . . . . ? Si2 N3 Si1 C4 84.1(4) . . . . ? Sn2 N3 Si1 C4 -94.7(3) . . . . ? Si2 N3 Si1 C5 -37.0(4) . . . . ? Sn2 N3 Si1 C5 144.3(3) . . . . ? Si2 N3 Si1 C6 -156.4(3) . . . . ? Sn2 N3 Si1 C6 24.8(3) . . . . ? Si2 N3 Si1 Sn2 178.8(4) . . . . ? Si1 N3 Si2 C2 -168.4(3) . . . . ? Sn2 N3 Si2 C2 10.1(4) . . . . ? Si1 N3 Si2 C3 -48.8(4) . . . . ? Sn2 N3 Si2 C3 129.8(3) . . . . ? Si1 N3 Si2 C1 73.1(4) . . . . ? Sn2 N3 Si2 C1 -108.4(3) . . . . ? Si4 N7 Si3 C18 38.5(4) . . . . ? Sn3 N7 Si3 C18 -138.3(3) . . . . ? Si4 N7 Si3 C16 -84.7(4) . . . . ? Sn3 N7 Si3 C16 98.5(3) . . . . ? Si4 N7 Si3 C17 156.0(3) . . . . ? Sn3 N7 Si3 C17 -20.9(4) . . . . ? Si4 N7 Si3 Sn3 176.8(5) . . . . ? Si3 N7 Si4 C15 36.3(4) . . . . ? Sn3 N7 Si4 C15 -147.5(3) . . . . ? Si3 N7 Si4 C13 154.1(3) . . . . ? Sn3 N7 Si4 C13 -29.6(4) . . . . ? Si3 N7 Si4 C14 -83.6(4) . . . . ? Sn3 N7 Si4 C14 92.6(4) . . . . ? Si6 N14 Si5 C29 -162.8(3) . . . . ? Sn4 N14 Si5 C29 18.8(3) . . . . ? Si6 N14 Si5 C28 -42.4(4) . . . . ? Sn4 N14 Si5 C28 139.2(3) . . . . ? Si6 N14 Si5 C30 79.8(4) . . . . ? Sn4 N14 Si5 C30 -98.6(3) . . . . ? Si6 N14 Si5 Sn4 178.4(4) . . . . ? Si5 N14 Si6 C25 73.7(3) . . . . ? Sn4 N14 Si6 C25 -108.1(3) . . . . ? Si5 N14 Si6 C27 -166.9(3) . . . . ? Sn4 N14 Si6 C27 11.3(4) . . . . ? Si5 N14 Si6 C26 -47.5(4) . . . . ? Sn4 N14 Si6 C26 130.6(3) . . . . ? Si8 N20 Si7 C42 101.9(3) . . . . ? Sn5 N20 Si7 C42 -74.0(3) . . . . ? Si8 N20 Si7 C40 -18.1(4) . . . . ? Sn5 N20 Si7 C40 166.0(2) . . . . ? Si8 N20 Si7 C41 -141.1(3) . . . . ? Sn5 N20 Si7 C41 43.0(3) . . . . ? Si8 N20 Si7 Sn5 175.9(4) . . . . ? Si7 N20 Si8 C37 -170.0(3) . . . . ? Sn5 N20 Si8 C37 5.2(4) . . . . ? Si7 N20 Si8 C38 70.0(4) . . . . ? Sn5 N20 Si8 C38 -114.8(3) . . . . ? Si7 N20 Si8 C39 -50.9(4) . . . . ? Sn5 N20 Si8 C39 124.2(3) . . . . ? Si10 N27 Si9 C65 -111.5(3) . . . . ? Sn6 N27 Si9 C65 69.6(3) . . . . ? Si10 N27 Si9 C64 128.1(3) . . . . ? Sn6 N27 Si9 C64 -50.8(3) . . . . ? Si10 N27 Si9 C66 10.4(4) . . . . ? Sn6 N27 Si9 C66 -168.5(3) . . . . ? Si10 N27 Si9 Sn6 178.9(5) . . . . ? Si9 N27 Si10 C62 167.6(3) . . . . ? Sn6 N27 Si10 C62 -13.7(4) . . . . ? Si9 N27 Si10 C61 -73.0(4) . . . . ? Sn6 N27 Si10 C61 105.7(3) . . . . ? Si9 N27 Si10 C63 48.0(4) . . . . ? Sn6 N27 Si10 C63 -133.4(3) . . . . ? Si12 N31 Si11 C72 -166.3(4) . . . . ? Sn7 N31 Si11 C72 6.0(4) . . . . ? Si12 N31 Si11 C71 -47.9(4) . . . . ? Sn7 N31 Si11 C71 124.4(3) . . . . ? Si12 N31 Si11 C70 75.6(4) . . . . ? Sn7 N31 Si11 C70 -112.1(3) . . . . ? Si12 N31 Si11 Sn7 -172.3(5) . . . . ? Si11 N31 Si12 C67 -154.9(3) . . . . ? Sn7 N31 Si12 C67 33.7(4) . . . . ? Si11 N31 Si12 C68 82.7(4) . . . . ? Sn7 N31 Si12 C68 -88.7(4) . . . . ? Si11 N31 Si12 C69 -37.3(4) . . . . ? Sn7 N31 Si12 C69 151.3(3) . . . . ? Si14 N42 Si13 C102 -85.5(4) . . . . ? Sn8 N42 Si13 C102 97.1(3) . . . . ? Si14 N42 Si13 C100 38.1(4) . . . . ? Sn8 N42 Si13 C100 -139.3(3) . . . . ? Si14 N42 Si13 C101 156.6(3) . . . . ? Sn8 N42 Si13 C101 -20.8(4) . . . . ? Si14 N42 Si13 Sn8 177.4(5) . . . . ? Si13 N42 Si14 C98 46.4(4) . . . . ? Sn8 N42 Si14 C98 -136.6(3) . . . . ? Si13 N42 Si14 C99 -74.8(4) . . . . ? Sn8 N42 Si14 C99 102.1(4) . . . . ? Si13 N42 Si14 C97 164.6(3) . . . . ? Sn8 N42 Si14 C97 -18.5(4) . . . . ? Si16 N44 Si15 C120 -75.2(4) . . . . ? Sn1 N44 Si15 C120 115.3(3) . . . . ? Si16 N44 Si15 C118 166.5(3) . . . . ? Sn1 N44 Si15 C118 -3.1(4) . . . . ? Si16 N44 Si15 C119 48.7(4) . . . . ? Sn1 N44 Si15 C119 -120.9(3) . . . . ? Si16 N44 Si15 Sn1 169.5(5) . . . . ? Si15 N44 Si16 C116 -87.1(4) . . . . ? Sn1 N44 Si16 C116 81.2(4) . . . . ? Si15 N44 Si16 C117 33.0(4) . . . . ? Sn1 N44 Si16 C117 -158.7(3) . . . . ? Si15 N44 Si16 C115 150.4(3) . . . . ? Sn1 N44 Si16 C115 -41.2(4) . . . . ? Si15 N44 Sn1 N37 -126.1(2) . . . . ? Si16 N44 Sn1 N37 64.7(3) . . . . ? Si15 N44 Sn1 Cl1 147.2(2) . . . . ? Si16 N44 Sn1 Cl1 -22.0(3) . . . . ? Si16 N44 Sn1 Si15 -169.2(5) . . . . ? Si15 N44 Sn1 Li1 -176.3(2) . . . . ? Si16 N44 Sn1 Li1 14.5(4) . . . . ? N36 N37 Sn1 N44 -144.6(4) . . . . ? C79 N37 Sn1 N44 45.1(5) . . . . ? N36 N37 Sn1 Cl1 -43.3(3) . . . . ? C79 N37 Sn1 Cl1 146.4(5) . . . . ? N36 N37 Sn1 Si15 -170.1(3) . . . . ? C79 N37 Sn1 Si15 19.6(5) . . . . ? N36 N37 Sn1 Li1 -9.6(4) . . . . ? C79 N37 Sn1 Li1 -179.9(6) . . . . ? Li1 Cl1 Sn1 N44 137.1(3) . . . . ? Li1 Cl1 Sn1 N37 43.6(3) . . . . ? Li1 Cl1 Sn1 Si15 156.5(2) . . . . ? C120 Si15 Sn1 N44 -84.7(4) . . . . ? C118 Si15 Sn1 N44 177.0(3) . . . . ? C119 Si15 Sn1 N44 78.7(4) . . . . ? N44 Si15 Sn1 N37 59.6(3) . . . . ? C120 Si15 Sn1 N37 -25.1(3) . . . . ? C118 Si15 Sn1 N37 -123.4(3) . . . . ? C119 Si15 Sn1 N37 138.3(3) . . . . ? N44 Si15 Sn1 Cl1 -40.8(3) . . . . ? C120 Si15 Sn1 Cl1 -125.5(3) . . . . ? C118 Si15 Sn1 Cl1 136.3(2) . . . . ? C119 Si15 Sn1 Cl1 38.0(3) . . . . ? N44 Si15 Sn1 Li1 8.0(5) . . . . ? C120 Si15 Sn1 Li1 -76.7(5) . . . . ? C118 Si15 Sn1 Li1 -174.9(5) . . . . ? C119 Si15 Sn1 Li1 86.7(5) . . . . ? N36 Li1 Sn1 N44 72.1(4) . . . . ? N23 Li1 Sn1 N44 -165.0(3) . . . . ? Cl2 Li1 Sn1 N44 32.9(11) . . . . ? Cl1 Li1 Sn1 N44 -59.4(3) . . . . ? N22 Li1 Sn1 N44 -162.0(3) . . . . ? Li5 Li1 Sn1 N44 163.4(7) . . . . ? Li8 Li1 Sn1 N44 64.3(4) . . . . ? N36 Li1 Sn1 N37 6.5(2) . . . . ? N23 Li1 Sn1 N37 129.3(4) . . . . ? Cl2 Li1 Sn1 N37 -32.7(9) . . . . ? Cl1 Li1 Sn1 N37 -125.1(3) . . . . ? N22 Li1 Sn1 N37 132.4(5) . . . . ? Li5 Li1 Sn1 N37 97.8(8) . . . . ? Li8 Li1 Sn1 N37 -1.3(3) . . . . ? N36 Li1 Sn1 Cl1 131.6(4) . . . . ? N23 Li1 Sn1 Cl1 -105.6(4) . . . . ? Cl2 Li1 Sn1 Cl1 92.4(10) . . . . ? N22 Li1 Sn1 Cl1 -102.5(4) . . . . ? Li5 Li1 Sn1 Cl1 -137.1(9) . . . . ? Li8 Li1 Sn1 Cl1 123.8(4) . . . . ? N36 Li1 Sn1 Si15 67.0(6) . . . . ? N23 Li1 Sn1 Si15 -170.2(2) . . . . ? Cl2 Li1 Sn1 Si15 27.8(13) . . . . ? Cl1 Li1 Sn1 Si15 -64.6(5) . . . . ? N22 Li1 Sn1 Si15 -167.09(18) . . . . ? Li5 Li1 Sn1 Si15 158.3(5) . . . . ? Li8 Li1 Sn1 Si15 59.2(6) . . . . ? Si2 N3 Sn2 N4 -39.7(3) . . . . ? Si1 N3 Sn2 N4 138.9(2) . . . . ? Si2 N3 Sn2 N2 51.9(3) . . . . ? Si1 N3 Sn2 N2 -129.4(2) . . . . ? Si2 N3 Sn2 Si1 -178.7(5) . . . . ? Si2 N3 Sn2 Li2 9.6(4) . . . . ? Si1 N3 Sn2 Li2 -171.7(2) . . . . ? N5 N4 Sn2 N3 140.5(4) . . . . ? C8 N4 Sn2 N3 -57.8(5) . . . . ? N5 N4 Sn2 N2 48.6(4) . . . . ? C8 N4 Sn2 N2 -149.7(5) . . . . ? N5 N4 Sn2 Si1 163.2(3) . . . . ? C8 N4 Sn2 Si1 -35.1(5) . . . . ? N5 N4 Sn2 Li2 8.2(3) . . . . ? C8 N4 Sn2 Li2 169.8(5) . . . . ? N1 N2 Sn2 N3 -137.2(4) . . . . ? C104 N2 Sn2 N3 59.5(4) . . . . ? N1 N2 Sn2 N4 -40.5(4) . . . . ? C104 N2 Sn2 N4 156.2(4) . . . . ? N1 N2 Sn2 Si1 -162.3(3) . . . . ? C104 N2 Sn2 Si1 34.4(4) . . . . ? N1 N2 Sn2 Li2 0.9(4) . . . . ? C104 N2 Sn2 Li2 -162.4(5) . . . . ? C4 Si1 Sn2 N3 101.2(3) . . . . ? C5 Si1 Sn2 N3 -57.8(4) . . . . ? C6 Si1 Sn2 N3 -156.1(3) . . . . ? N3 Si1 Sn2 N4 -48.2(3) . . . . ? C4 Si1 Sn2 N4 53.0(3) . . . . ? C5 Si1 Sn2 N4 -106.0(4) . . . . ? C6 Si1 Sn2 N4 155.6(2) . . . . ? N3 Si1 Sn2 N2 55.6(3) . . . . ? C4 Si1 Sn2 N2 156.8(3) . . . . ? C5 Si1 Sn2 N2 -2.2(4) . . . . ? C6 Si1 Sn2 N2 -100.5(2) . . . . ? N3 Si1 Sn2 Li2 17.7(4) . . . . ? C4 Si1 Sn2 Li2 118.8(4) . . . . ? C5 Si1 Sn2 Li2 -40.1(5) . . . . ? C6 Si1 Sn2 Li2 -138.5(4) . . . . ? N5 Li2 Sn2 N3 -73.8(3) . . . . ? N40 Li2 Sn2 N3 -1.1(8) . . . . ? N1 Li2 Sn2 N3 57.0(4) . . . . ? Cl2 Li2 Sn2 N3 174.91(18) . . . . ? Li3 Li2 Sn2 N3 -80.6(4) . . . . ? N5 Li2 Sn2 N4 -5.7(2) . . . . ? N40 Li2 Sn2 N4 67.0(7) . . . . ? N1 Li2 Sn2 N4 125.1(3) . . . . ? Cl2 Li2 Sn2 N4 -117.0(3) . . . . ? Li3 Li2 Sn2 N4 -12.5(3) . . . . ? N5 Li2 Sn2 N2 -131.3(4) . . . . ? N40 Li2 Sn2 N2 -58.6(7) . . . . ? N1 Li2 Sn2 N2 -0.5(2) . . . . ? Cl2 Li2 Sn2 N2 117.4(3) . . . . ? Li3 Li2 Sn2 N2 -138.1(4) . . . . ? N5 Li2 Sn2 Si1 -85.1(4) . . . . ? N40 Li2 Sn2 Si1 -12.4(10) . . . . ? N1 Li2 Sn2 Si1 45.7(5) . . . . ? Cl2 Li2 Sn2 Si1 163.56(18) . . . . ? Li3 Li2 Sn2 Si1 -91.9(5) . . . . ? Si4 N7 Sn3 N8 62.3(3) . . . . ? Si3 N7 Sn3 N8 -121.1(2) . . . . ? Si4 N7 Sn3 Cl4 -24.6(3) . . . . ? Si3 N7 Sn3 Cl4 151.9(2) . . . . ? Si4 N7 Sn3 Si3 -176.6(5) . . . . ? Si4 N7 Sn3 Li4 12.6(4) . . . . ? Si3 N7 Sn3 Li4 -170.8(3) . . . . ? N9 N8 Sn3 N7 -151.6(3) . . . . ? C20 N8 Sn3 N7 44.0(5) . . . . ? N9 N8 Sn3 Cl4 -49.7(3) . . . . ? C20 N8 Sn3 Cl4 145.9(5) . . . . ? N9 N8 Sn3 Si3 -179.4(3) . . . . ? C20 N8 Sn3 Si3 16.3(5) . . . . ? N9 N8 Sn3 Li4 -15.1(3) . . . . ? C20 N8 Sn3 Li4 -179.5(6) . . . . ? Li4 Cl4 Sn3 N7 138.4(3) . . . . ? Li4 Cl4 Sn3 N8 43.7(2) . . . . ? Li4 Cl4 Sn3 Si3 156.3(2) . . . . ? C18 Si3 Sn3 N7 63.4(4) . . . . ? C16 Si3 Sn3 N7 -97.6(3) . . . . ? C17 Si3 Sn3 N7 160.1(3) . . . . ? N7 Si3 Sn3 N8 65.2(3) . . . . ? C18 Si3 Sn3 N8 128.6(4) . . . . ? C16 Si3 Sn3 N8 -32.4(2) . . . . ? C17 Si3 Sn3 N8 -134.7(2) . . . . ? N7 Si3 Sn3 Cl4 -36.0(3) . . . . ? C18 Si3 Sn3 Cl4 27.4(4) . . . . ? C16 Si3 Sn3 Cl4 -133.5(2) . . . . ? C17 Si3 Sn3 Cl4 124.1(2) . . . . ? N7 Si3 Sn3 Li4 21.5(6) . . . . ? C18 Si3 Sn3 Li4 84.8(6) . . . . ? C16 Si3 Sn3 Li4 -76.1(6) . . . . ? C17 Si3 Sn3 Li4 -178.5(6) . . . . ? N9 Li4 Sn3 N7 75.5(4) . . . . ? N11 Li4 Sn3 N7 -155.3(3) . . . . ? Cl3 Li4 Sn3 N7 32.0(11) . . . . ? Cl4 Li4 Sn3 N7 -59.3(3) . . . . ? N12 Li4 Sn3 N7 -151.0(3) . . . . ? Li6 Li4 Sn3 N7 168.4(8) . . . . ? Li3 Li4 Sn3 N7 68.3(4) . . . . ? N9 Li4 Sn3 N8 10.3(2) . . . . ? N11 Li4 Sn3 N8 139.5(5) . . . . ? Cl3 Li4 Sn3 N8 -33.2(8) . . . . ? Cl4 Li4 Sn3 N8 -124.5(3) . . . . ? N12 Li4 Sn3 N8 143.8(5) . . . . ? Li6 Li4 Sn3 N8 103.2(10) . . . . ? Li3 Li4 Sn3 N8 3.0(3) . . . . ? N9 Li4 Sn3 Cl4 134.8(4) . . . . ? N11 Li4 Sn3 Cl4 -96.0(4) . . . . ? Cl3 Li4 Sn3 Cl4 91.3(9) . . . . ? N12 Li4 Sn3 Cl4 -91.7(5) . . . . ? Li6 Li4 Sn3 Cl4 -132.3(11) . . . . ? Li3 Li4 Sn3 Cl4 127.6(4) . . . . ? N9 Li4 Sn3 Si3 61.2(7) . . . . ? N11 Li4 Sn3 Si3 -169.6(2) . . . . ? Cl3 Li4 Sn3 Si3 17.7(14) . . . . ? Cl4 Li4 Sn3 Si3 -73.6(6) . . . . ? N12 Li4 Sn3 Si3 -165.3(2) . . . . ? Li6 Li4 Sn3 Si3 154.1(6) . . . . ? Li3 Li4 Sn3 Si3 53.9(7) . . . . ? Si5 N14 Sn4 N13 132.8(2) . . . . ? Si6 N14 Sn4 N13 -45.5(3) . . . . ? Si5 N14 Sn4 N15 -135.5(2) . . . . ? Si6 N14 Sn4 N15 46.3(3) . . . . ? Si6 N14 Sn4 Si5 -178.3(5) . . . . ? Si5 N14 Sn4 Sn7 74.3(4) . . . . ? Si6 N14 Sn4 Sn7 -103.9(3) . . . . ? N12 N13 Sn4 N14 144.0(4) . . . . ? C55 N13 Sn4 N14 -67.8(4) . . . . ? N12 N13 Sn4 N15 47.6(4) . . . . ? C55 N13 Sn4 N15 -164.2(4) . . . . ? N12 N13 Sn4 Si5 167.7(3) . . . . ? C55 N13 Sn4 Si5 -44.1(4) . . . . ? N12 N13 Sn4 Sn7 -55.8(4) . . . . ? C55 N13 Sn4 Sn7 92.5(4) . . . . ? N16 N15 Sn4 N14 -131.0(4) . . . . ? C32 N15 Sn4 N14 62.8(4) . . . . ? N16 N15 Sn4 N13 -35.8(4) . . . . ? C32 N15 Sn4 N13 158.0(4) . . . . ? N16 N15 Sn4 Si5 -154.0(3) . . . . ? C32 N15 Sn4 Si5 39.8(4) . . . . ? N16 N15 Sn4 Sn7 37.8(4) . . . . ? C32 N15 Sn4 Sn7 -128.4(4) . . . . ? C29 Si5 Sn4 N14 -161.9(3) . . . . ? C28 Si5 Sn4 N14 -61.5(4) . . . . ? C30 Si5 Sn4 N14 98.5(3) . . . . ? N14 Si5 Sn4 N13 -53.4(3) . . . . ? C29 Si5 Sn4 N13 144.7(2) . . . . ? C28 Si5 Sn4 N13 -114.9(3) . . . . ? C30 Si5 Sn4 N13 45.2(3) . . . . ? N14 Si5 Sn4 N15 51.2(3) . . . . ? C29 Si5 Sn4 N15 -110.7(2) . . . . ? C28 Si5 Sn4 N15 -10.3(3) . . . . ? C30 Si5 Sn4 N15 149.8(3) . . . . ? N14 Si5 Sn4 Sn7 -146.3(2) . . . . ? C29 Si5 Sn4 Sn7 51.8(2) . . . . ? C28 Si5 Sn4 Sn7 152.1(3) . . . . ? C30 Si5 Sn4 Sn7 -47.8(2) . . . . ? Si8 N20 Sn5 N19 46.5(3) . . . . ? Si7 N20 Sn5 N19 -137.8(2) . . . . ? Si8 N20 Sn5 N21 -46.4(3) . . . . ? Si7 N20 Sn5 N21 129.3(2) . . . . ? Si8 N20 Sn5 Si7 -175.7(4) . . . . ? N18 N19 Sn5 N20 -133.9(4) . . . . ? C49 N19 Sn5 N20 60.1(4) . . . . ? N18 N19 Sn5 N21 -37.0(4) . . . . ? C49 N19 Sn5 N21 157.0(4) . . . . ? N18 N19 Sn5 Si7 -157.1(3) . . . . ? C49 N19 Sn5 Si7 36.8(5) . . . . ? N22 N21 Sn5 N20 151.2(4) . . . . ? C44 N21 Sn5 N20 -68.7(4) . . . . ? N22 N21 Sn5 N19 55.0(4) . . . . ? C44 N21 Sn5 N19 -164.9(4) . . . . ? N22 N21 Sn5 Si7 177.5(3) . . . . ? C44 N21 Sn5 Si7 -42.4(4) . . . . ? C42 Si7 Sn5 N20 115.9(3) . . . . ? C40 Si7 Sn5 N20 -26.9(4) . . . . ? C41 Si7 Sn5 N20 -140.0(3) . . . . ? N20 Si7 Sn5 N19 49.2(3) . . . . ? C42 Si7 Sn5 N19 165.1(2) . . . . ? C40 Si7 Sn5 N19 22.4(4) . . . . ? C41 Si7 Sn5 N19 -90.7(2) . . . . ? N20 Si7 Sn5 N21 -58.1(3) . . . . ? C42 Si7 Sn5 N21 57.7(2) . . . . ? C40 Si7 Sn5 N21 -85.0(4) . . . . ? C41 Si7 Sn5 N21 161.9(2) . . . . ? Si10 N27 Sn6 N26 46.5(3) . . . . ? Si9 N27 Sn6 N26 -134.7(2) . . . . ? Si10 N27 Sn6 N28 -44.2(3) . . . . ? Si9 N27 Sn6 N28 134.7(2) . . . . ? Si10 N27 Sn6 Si9 -178.8(5) . . . . ? Si10 N27 Sn6 Li7 -2.4(4) . . . . ? Si9 N27 Sn6 Li7 176.4(2) . . . . ? N25 N26 Sn6 N27 -145.6(4) . . . . ? C86 N26 Sn6 N27 51.6(5) . . . . ? N25 N26 Sn6 N28 -51.2(4) . . . . ? C86 N26 Sn6 N28 146.0(5) . . . . ? N25 N26 Sn6 Si9 -171.3(3) . . . . ? C86 N26 Sn6 Si9 25.9(5) . . . . ? N25 N26 Sn6 Li7 -11.6(3) . . . . ? C86 N26 Sn6 Li7 -174.4(6) . . . . ? N29 N28 Sn6 N27 130.5(4) . . . . ? C92 N28 Sn6 N27 -65.5(4) . . . . ? N29 N28 Sn6 N26 32.2(4) . . . . ? C92 N28 Sn6 N26 -163.8(4) . . . . ? N29 N28 Sn6 Si9 155.4(3) . . . . ? C92 N28 Sn6 Si9 -40.7(4) . . . . ? N29 N28 Sn6 Li7 -8.7(4) . . . . ? C92 N28 Sn6 Li7 155.3(5) . . . . ? C65 Si9 Sn6 N27 -117.8(3) . . . . ? C64 Si9 Sn6 N27 133.6(3) . . . . ? C66 Si9 Sn6 N27 23.7(6) . . . . ? N27 Si9 Sn6 N26 53.9(3) . . . . ? C65 Si9 Sn6 N26 -63.9(2) . . . . ? C64 Si9 Sn6 N26 -172.5(2) . . . . ? C66 Si9 Sn6 N26 77.7(6) . . . . ? N27 Si9 Sn6 N28 -52.0(3) . . . . ? C65 Si9 Sn6 N28 -169.9(2) . . . . ? C64 Si9 Sn6 N28 81.5(2) . . . . ? C66 Si9 Sn6 N28 -28.3(6) . . . . ? N27 Si9 Sn6 Li7 -8.8(5) . . . . ? C65 Si9 Sn6 Li7 -126.7(5) . . . . ? C64 Si9 Sn6 Li7 124.7(5) . . . . ? C66 Si9 Sn6 Li7 14.9(7) . . . . ? N33 Li7 Sn6 N27 5.8(8) . . . . ? N25 Li7 Sn6 N27 76.0(3) . . . . ? N29 Li7 Sn6 N27 -52.4(4) . . . . ? Cl3 Li7 Sn6 N27 -156.5(2) . . . . ? Li8 Li7 Sn6 N27 83.1(4) . . . . ? Li6 Li7 Sn6 N27 -157.2(4) . . . . ? N33 Li7 Sn6 N26 -62.0(7) . . . . ? N25 Li7 Sn6 N26 8.2(2) . . . . ? N29 Li7 Sn6 N26 -120.2(4) . . . . ? Cl3 Li7 Sn6 N26 135.7(4) . . . . ? Li8 Li7 Sn6 N26 15.3(3) . . . . ? Li6 Li7 Sn6 N26 135.0(5) . . . . ? N33 Li7 Sn6 N28 63.7(7) . . . . ? N25 Li7 Sn6 N28 133.8(4) . . . . ? N29 Li7 Sn6 N28 5.4(2) . . . . ? Cl3 Li7 Sn6 N28 -98.7(3) . . . . ? Li8 Li7 Sn6 N28 141.0(4) . . . . ? Li6 Li7 Sn6 N28 -99.3(5) . . . . ? N33 Li7 Sn6 Si9 11.9(11) . . . . ? N25 Li7 Sn6 Si9 82.1(5) . . . . ? N29 Li7 Sn6 Si9 -46.3(6) . . . . ? Cl3 Li7 Sn6 Si9 -150.4(2) . . . . ? Li8 Li7 Sn6 Si9 89.2(5) . . . . ? Li6 Li7 Sn6 Si9 -151.1(3) . . . . ? Si11 N31 Sn7 N32 135.0(3) . . . . ? Si12 N31 Sn7 N32 -53.2(3) . . . . ? Si11 N31 Sn7 N30 -133.9(3) . . . . ? Si12 N31 Sn7 N30 38.0(3) . . . . ? Si12 N31 Sn7 Si11 171.9(5) . . . . ? Si11 N31 Sn7 Sn4 60.9(3) . . . . ? Si12 N31 Sn7 Sn4 -127.3(3) . . . . ? N33 N32 Sn7 N31 138.3(4) . . . . ? C74 N32 Sn7 N31 -55.5(5) . . . . ? N33 N32 Sn7 N30 44.7(4) . . . . ? C74 N32 Sn7 N30 -149.0(5) . . . . ? N33 N32 Sn7 Si11 161.0(3) . . . . ? C74 N32 Sn7 Si11 -32.8(5) . . . . ? N33 N32 Sn7 Sn4 -114.5(4) . . . . ? C74 N32 Sn7 Sn4 51.7(4) . . . . ? N29 N30 Sn7 N31 -117.6(4) . . . . ? C91 N30 Sn7 N31 71.8(4) . . . . ? N29 N30 Sn7 N32 -23.1(4) . . . . ? C91 N30 Sn7 N32 166.3(4) . . . . ? N29 N30 Sn7 Si11 -140.6(4) . . . . ? C91 N30 Sn7 Si11 48.8(4) . . . . ? N29 N30 Sn7 Sn4 28.4(6) . . . . ? C91 N30 Sn7 Sn4 -142.2(3) . . . . ? C72 Si11 Sn7 N31 -174.2(4) . . . . ? C71 Si11 Sn7 N31 -75.4(4) . . . . ? C70 Si11 Sn7 N31 87.0(4) . . . . ? N31 Si11 Sn7 N32 -50.9(3) . . . . ? C72 Si11 Sn7 N32 134.9(3) . . . . ? C71 Si11 Sn7 N32 -126.3(3) . . . . ? C70 Si11 Sn7 N32 36.1(3) . . . . ? N31 Si11 Sn7 N30 51.6(3) . . . . ? C72 Si11 Sn7 N30 -122.7(3) . . . . ? C71 Si11 Sn7 N30 -23.9(3) . . . . ? C70 Si11 Sn7 N30 138.6(3) . . . . ? N31 Si11 Sn7 Sn4 -123.6(3) . . . . ? C72 Si11 Sn7 Sn4 62.1(3) . . . . ? C71 Si11 Sn7 Sn4 160.9(3) . . . . ? C70 Si11 Sn7 Sn4 -36.6(3) . . . . ? N14 Sn4 Sn7 N31 -87.7(3) . . . . ? N13 Sn4 Sn7 N31 -149.87(18) . . . . ? N15 Sn4 Sn7 N31 122.78(17) . . . . ? Si5 Sn4 Sn7 N31 -41.12(14) . . . . ? N14 Sn4 Sn7 N32 -177.1(3) . . . . ? N13 Sn4 Sn7 N32 120.73(16) . . . . ? N15 Sn4 Sn7 N32 33.38(16) . . . . ? Si5 Sn4 Sn7 N32 -130.53(12) . . . . ? N14 Sn4 Sn7 N30 128.2(4) . . . . ? N13 Sn4 Sn7 N30 66.0(3) . . . . ? N15 Sn4 Sn7 N30 -21.3(3) . . . . ? Si5 Sn4 Sn7 N30 174.8(3) . . . . ? N14 Sn4 Sn7 Si11 -62.0(3) . . . . ? N13 Sn4 Sn7 Si11 -124.13(12) . . . . ? N15 Sn4 Sn7 Si11 148.52(12) . . . . ? Si5 Sn4 Sn7 Si11 -15.38(6) . . . . ? Si14 N42 Sn8 N41 44.4(3) . . . . ? Si13 N42 Sn8 N41 -138.5(2) . . . . ? Si14 N42 Sn8 N43 -45.7(3) . . . . ? Si13 N42 Sn8 N43 131.4(2) . . . . ? Si14 N42 Sn8 Si13 -177.1(5) . . . . ? C109 N41 Sn8 N42 54.3(5) . . . . ? N40 N41 Sn8 N42 -139.5(4) . . . . ? C109 N41 Sn8 N43 147.3(5) . . . . ? N40 N41 Sn8 N43 -46.5(4) . . . . ? C109 N41 Sn8 Si13 32.2(5) . . . . ? N40 N41 Sn8 Si13 -161.6(3) . . . . ? N1 N43 Sn8 N42 125.8(4) . . . . ? C103 N43 Sn8 N42 -59.0(5) . . . . ? N1 N43 Sn8 N41 30.3(4) . . . . ? C103 N43 Sn8 N41 -154.5(5) . . . . ? N1 N43 Sn8 Si13 149.9(4) . . . . ? C103 N43 Sn8 Si13 -34.9(5) . . . . ? C102 Si13 Sn8 N42 -98.1(4) . . . . ? C100 Si13 Sn8 N42 62.3(4) . . . . ? C101 Si13 Sn8 N42 160.2(4) . . . . ? N42 Si13 Sn8 N41 48.0(3) . . . . ? C102 Si13 Sn8 N41 -50.1(3) . . . . ? C100 Si13 Sn8 N41 110.2(3) . . . . ? C101 Si13 Sn8 N41 -151.8(3) . . . . ? N42 Si13 Sn8 N43 -54.0(3) . . . . ? C102 Si13 Sn8 N43 -152.1(3) . . . . ? C100 Si13 Sn8 N43 8.2(3) . . . . ? C101 Si13 Sn8 N43 106.2(3) . . . . ? #=============================================================================== data_SnBr _database_code_depnum_ccdc_archive 'CCDC 816706' #TrackingRef '- bromo compound.cif' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C120 H194 Br4 Li8 N44 Si16 Sn8, 3(C7 H8)' _chemical_formula_structural ? _chemical_formula_sum 'C141 H218 Br4 Li8 N44 Si16 Sn8' _chemical_formula_iupac ? _chemical_formula_weight 4303.84 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.2541 0.3302 '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' Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 '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' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 19.1397(3) _cell_length_b 20.9948(3) _cell_length_c 26.6822(5) _cell_angle_alpha 92.659(1) _cell_angle_beta 95.907(1) _cell_angle_gamma 111.672(2) _cell_volume 9869.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 123(1) _cell_measurement_reflns_used 35988 _cell_measurement_theta_min 3.0905 _cell_measurement_theta_max 75.8282 _cell_special_details ; ; _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.448 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 4320 _exptl_absorpt_coefficient_mu 10.213 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_T_min 0.70179 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 123(1) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator mirrors _diffrn_measurement_device_type 'SuperNova,Single source at offset,Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3546 # number of measured reflections (redundant set) _diffrn_reflns_number 82702 _diffrn_reflns_av_R_equivalents 0.0769 _diffrn_reflns_av_sigmaI/netI 0.0978 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 76.01 _diffrn_reflns_theta_full 76.01 _diffrn_measured_fraction_theta_max 0.953 _diffrn_measured_fraction_theta_full 0.953 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 39316 # number of observed reflections (> n sig(I)) _reflns_number_gt 25432 _reflns_threshold_expression >2\s(i) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_structure_solution 'SIR-97 (Altomare, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SXGRAPH (Farrugia, 1999)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating -R-factor-obs 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^)+(0.0900P)^2^] 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_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 39316 _refine_ls_number_parameters 2071 _refine_ls_number_restraints 24 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.1027 _refine_ls_R_factor_gt 0.0614 _refine_ls_wR_factor_ref 0.1695 _refine_ls_wR_factor_gt 0.1542 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 1.000 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 3.031 _refine_diff_density_min -3.040 _refine_diff_density_rms 0.145 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Sn1 Sn Uani 0.13618(3) -0.06189(3) 0.85911(2) 1.000 0.0415(2) . . Sn2 Sn Uani 0.37122(3) -0.03441(2) 0.67852(2) 1.000 0.0372(1) . . Sn3 Sn Uani 0.87739(3) 0.49343(3) 0.66983(2) 1.000 0.0368(1) . . Sn4 Sn Uani 0.76379(3) 0.33160(2) 0.94726(2) 1.000 0.0326(1) . . Sn5 Sn Uani 0.54774(3) -0.05654(2) 0.75424(2) 1.000 0.0314(1) . . Sn6 Sn Uani 0.39409(4) 0.43445(3) 0.71270(2) 1.000 0.0571(2) . . Sn7 Sn Uani 0.68356(3) 0.45347(2) 0.87416(2) 1.000 0.0346(1) . . Sn8 Sn Uani 0.22942(3) 0.19904(3) 0.65680(2) 1.000 0.0530(2) . . Br1 Br Uani 0.19204(5) -0.04197(5) 0.76977(3) 1.000 0.0517(3) . . Br2 Br Uani 0.40494(4) 0.15456(4) 0.77977(3) 1.000 0.0370(2) . . Br3 Br Uani 0.59512(4) 0.32205(4) 0.75737(3) 1.000 0.0328(2) . . Br4 Br Uani 0.79825(4) 0.51469(4) 0.74321(3) 1.000 0.0407(2) . . Si1 Si Uani 0.32591(17) -0.18481(11) 0.62456(9) 1.000 0.0562(8) . . Si2 Si Uani 0.34415(14) -0.07709(12) 0.54983(8) 1.000 0.0470(7) . . Si3 Si Uani 0.95086(14) 0.60447(12) 0.59340(9) 1.000 0.0515(8) . . Si4 Si Uani 0.79230(13) 0.59080(11) 0.60900(8) 1.000 0.0453(7) . . Si5 Si Uani 0.87405(11) 0.33284(11) 1.04369(7) 1.000 0.0381(6) . . Si6 Si Uani 0.85005(11) 0.21496(11) 0.96328(7) 1.000 0.0372(6) . . Si7 Si Uani 0.62895(12) -0.16109(11) 0.78338(8) 1.000 0.0380(6) . . Si8 Si Uani 0.65009(11) -0.05166(10) 0.86852(7) 1.000 0.0350(6) . . Si9 Si Uani 0.31902(17) 0.54050(14) 0.68045(11) 1.000 0.0644(10) . . Si10 Si Uani 0.35947(14) 0.54792(12) 0.79512(9) 1.000 0.0510(8) . . Si11 Si Uani 0.80141(12) 0.58166(11) 0.94601(8) 1.000 0.0434(7) . . Si12 Si Uani 0.63787(12) 0.56660(11) 0.94909(7) 1.000 0.0403(6) . . Si13 Si Uani 0.08332(16) 0.20564(16) 0.59147(16) 1.000 0.0827(13) . . Si14 Si Uani 0.17384(15) 0.14720(13) 0.52964(11) 1.000 0.0607(8) . . Si15 Si Uani -0.02138(13) -0.06173(15) 0.88709(10) 1.000 0.0588(9) . . Si16 Si Uani 0.0411(2) 0.0321(2) 0.80610(17) 1.000 0.1033(16) . . N1 N Uani 0.2990(4) 0.0804(3) 0.6568(2) 1.000 0.043(2) . . N2 N Uani 0.2854(4) 0.0135(3) 0.6501(2) 1.000 0.0404(19) . . N3 N Uani 0.3456(4) -0.1005(3) 0.6116(2) 1.000 0.046(2) . . N4 N Uani 0.4704(3) 0.0528(3) 0.6543(2) 1.000 0.0360(17) . . N5 N Uani 0.4745(3) 0.1184(3) 0.6651(2) 1.000 0.0389(17) . . N6 N Uani 0.5426(3) 0.1634(3) 0.6588(2) 1.000 0.0368(17) . . N7 N Uani 0.8686(3) 0.5646(3) 0.6193(2) 1.000 0.0386(17) . . N8 N Uani 0.7674(3) 0.4083(3) 0.6339(2) 1.000 0.0347(17) . . N9 N Uani 0.7213(3) 0.3683(3) 0.6630(2) 1.000 0.0357(17) . . N10 N Uani 0.6595(3) 0.3223(3) 0.6356(2) 1.000 0.0357(17) . . N11 N Uani 0.8000(3) 0.3575(3) 0.7932(2) 1.000 0.0350(17) . . N12 N Uani 0.7610(3) 0.3271(3) 0.8293(2) 1.000 0.0341(17) . . N13 N Uani 0.8073(3) 0.3313(3) 0.87169(18) 1.000 0.0304(16) . . N14 N Uani 0.8322(3) 0.2858(3) 0.9855(2) 1.000 0.0338(17) . . N15 N Uani 0.6637(3) 0.2334(3) 0.92407(19) 1.000 0.0317(17) . . N16 N Uani 0.6259(3) 0.2195(3) 0.87666(19) 1.000 0.0296(17) . . N17 N Uani 0.5603(3) 0.1662(3) 0.87528(19) 1.000 0.0284(17) . . N18 N Uani 0.6010(3) 0.1089(3) 0.7760(2) 1.000 0.0306(17) . . N19 N Uani 0.6212(3) 0.0551(3) 0.7659(2) 1.000 0.0309(17) . . N20 N Uani 0.6130(3) -0.0910(3) 0.8071(2) 1.000 0.0342(17) . . N21 N Uani 0.4736(3) -0.0447(3) 0.8104(2) 1.000 0.0317(17) . . N22 N Uani 0.4482(3) 0.0075(3) 0.8130(2) 1.000 0.0277(17) . . N23 N Uani 0.3813(3) -0.0129(3) 0.8297(2) 1.000 0.0351(17) . . N24 N Uani 0.6587(3) 0.1681(3) 0.7742(2) 1.000 0.0315(17) . . N25 N Uani 0.3813(4) 0.3270(3) 0.7938(3) 1.000 0.052(3) . . N26 N Uani 0.3441(4) 0.3637(4) 0.7706(3) 1.000 0.061(3) . . N27 N Uani 0.3515(4) 0.5105(3) 0.7347(3) 1.000 0.048(2) . . N28 N Uani 0.5073(4) 0.4805(3) 0.7648(2) 1.000 0.043(2) . . N29 N Uani 0.5318(4) 0.4493(3) 0.8011(2) 1.000 0.0394(19) . . N30 N Uani 0.6022(3) 0.4876(3) 0.8204(2) 1.000 0.0368(17) . . N31 N Uani 0.7053(3) 0.5371(3) 0.9281(2) 1.000 0.0379(17) . . N32 N Uani 0.5841(3) 0.3790(3) 0.9065(2) 1.000 0.0360(17) . . N33 N Uani 0.5243(3) 0.3346(3) 0.8756(2) 1.000 0.0373(17) . . N34 N Uani 0.4823(3) 0.2846(3) 0.9007(2) 1.000 0.0374(17) . . N35 N Uani 0.3142(4) 0.1452(3) 0.8929(3) 1.000 0.050(2) . . N36 N Uani 0.2801(3) 0.0830(3) 0.8688(2) 1.000 0.0407(19) . . N37 N Uani 0.2236(4) 0.0432(3) 0.8924(2) 1.000 0.0419(17) . . N38 N Uani 0.3406(4) 0.2866(3) 0.8255(3) 1.000 0.056(3) . . N39 N Uani 0.4672(3) 0.2789(3) 0.6405(2) 1.000 0.0394(17) . . N40 N Uani 0.4009(3) 0.2318(3) 0.6479(2) 1.000 0.0405(17) . . N41 N Uani 0.3423(3) 0.2459(3) 0.6265(2) 1.000 0.0407(19) . . N42 N Uani 0.1600(4) 0.1806(3) 0.5877(3) 1.000 0.056(3) . . N43 N Uani 0.2356(4) 0.0919(3) 0.6486(3) 1.000 0.046(2) . . N44 N Uani 0.0505(4) -0.0225(4) 0.8509(3) 1.000 0.059(3) . . C1 C Uani 0.0928(8) 0.0706(7) 0.4997(5) 1.000 0.127(5) . . C2 C Uani 0.2499(8) 0.1192(8) 0.5350(5) 1.000 0.122(5) . . C3 C Uani 0.1921(8) 0.2107(7) 0.4830(5) 1.000 0.108(4) . . C4 C Uani 0.1096(16) 0.2969(14) 0.5746(11) 0.500 0.095(7) . . C5 C Uani 0.0523(17) 0.1983(19) 0.6517(11) 0.500 0.115(14) . . C6 C Uani 0.0020(14) 0.1588(19) 0.5398(13) 0.500 0.150(17) . . C7 C Uani 0.0641(16) 0.2554(17) 0.5470(12) 0.500 0.117(16) . . C8 C Uani 0.1065(16) 0.2652(16) 0.6590(13) 0.500 0.133(16) . . C9 C Uani -0.0063(15) 0.1321(14) 0.6046(13) 0.500 0.110(14) . . C10 C Uani 0.4512(4) 0.3266(4) 0.6139(3) 1.000 0.038(2) . . C11 C Uani 0.3719(4) 0.3051(4) 0.6041(3) 1.000 0.044(2) . . C12 C Uani 0.3384(5) 0.3447(4) 0.5768(3) 1.000 0.053(3) . . C13 C Uani 0.3864(5) 0.4053(4) 0.5613(3) 1.000 0.056(3) . . C14 C Uani 0.4669(5) 0.4272(4) 0.5720(4) 1.000 0.059(3) . . C15 C Uani 0.5001(5) 0.3884(4) 0.5975(3) 1.000 0.049(3) . . C17 C Uani 0.7786(5) 0.6075(5) 0.5409(3) 1.000 0.067(4) . . C18 C Uani 0.8085(6) 0.6702(4) 0.6509(4) 1.000 0.066(3) . . C19 C Uani 0.6981(5) 0.5264(4) 0.6194(3) 1.000 0.052(3) . . C20 C Uani 0.9444(6) 0.5694(5) 0.5266(4) 1.000 0.076(4) . . C21 C Uani 0.9785(6) 0.6999(5) 0.5949(4) 1.000 0.076(4) . . C22 C Uani 1.0336(5) 0.5910(5) 0.6285(4) 1.000 0.073(4) . . C23 C Uani 0.6673(4) 0.3342(4) 0.5863(3) 1.000 0.039(2) . . C24 C Uani 0.7353(4) 0.3882(4) 0.5849(3) 1.000 0.035(2) . . C25 C Uani 0.7582(5) 0.4137(4) 0.5389(3) 1.000 0.050(3) . . C26 C Uani 0.7099(6) 0.3831(5) 0.4962(3) 1.000 0.063(3) . . C27 C Uani 0.6396(6) 0.3286(5) 0.4970(3) 1.000 0.066(3) . . C28 C Uani 0.6183(5) 0.3038(5) 0.5411(3) 1.000 0.056(3) . . C29 C Uani 0.9548(5) 0.2338(5) 0.9674(3) 1.000 0.057(3) . . C30 C Uani 0.8069(5) 0.1391(4) 0.9996(3) 1.000 0.051(3) . . C31 C Uani 0.8129(5) 0.1868(4) 0.8945(3) 1.000 0.046(3) . . C32 C Uani 0.9517(5) 0.4149(4) 1.0345(3) 1.000 0.056(3) . . C33 C Uani 0.8048(5) 0.3589(4) 1.0761(3) 1.000 0.048(3) . . C34 C Uani 0.9131(5) 0.2847(4) 1.0887(3) 1.000 0.051(3) . . C35 C Uani 0.5546(4) 0.1458(3) 0.9231(2) 1.000 0.0298(19) . . C36 C Uani 0.6208(4) 0.1872(3) 0.9543(2) 1.000 0.0295(19) . . C37 C Uani 0.6329(4) 0.1780(4) 1.0057(2) 1.000 0.038(2) . . C38 C Uani 0.5764(4) 0.1257(4) 1.0238(3) 1.000 0.039(2) . . C39 C Uani 0.5095(4) 0.0842(4) 0.9927(3) 1.000 0.038(2) . . C40 C Uani 0.4971(4) 0.0927(3) 0.9426(3) 1.000 0.033(2) . . C41 C Uani 0.7557(4) -0.0249(4) 0.8770(3) 1.000 0.047(3) . . C42 C Uani 0.6115(5) -0.1105(4) 0.9184(3) 1.000 0.050(3) . . C43 C Uani 0.6305(5) 0.0264(4) 0.8854(3) 1.000 0.050(3) . . C44 C Uani 0.7150(5) -0.1368(5) 0.7498(3) 1.000 0.057(3) . . C45 C Uani 0.5496(5) -0.2163(4) 0.7358(3) 1.000 0.055(3) . . C46 C Uani 0.6418(5) -0.2178(4) 0.8329(3) 1.000 0.053(3) . . C47 C Uani 0.3616(4) -0.0806(4) 0.8381(3) 1.000 0.036(2) . . C48 C Uani 0.4198(4) -0.1010(3) 0.8258(2) 1.000 0.0300(17) . . C49 C Uani 0.4164(4) -0.1682(4) 0.8297(3) 1.000 0.037(2) . . C50 C Uani 0.3529(4) -0.2145(4) 0.8452(3) 1.000 0.045(3) . . C51 C Uani 0.2936(4) -0.1946(4) 0.8577(3) 1.000 0.048(3) . . C52 C Uani 0.2971(4) -0.1280(4) 0.8548(3) 1.000 0.045(3) . . C53 C Uani 0.6956(4) 0.0810(4) 0.7560(3) 1.000 0.035(2) . . C54 C Uani 0.7182(4) 0.1525(3) 0.7617(2) 1.000 0.031(2) . . C55 C Uani 0.7914(4) 0.1945(4) 0.7545(3) 1.000 0.043(2) . . C56 C Uani 0.8390(5) 0.1635(5) 0.7419(3) 1.000 0.051(3) . . C57 C Uani 0.8150(5) 0.0902(5) 0.7358(3) 1.000 0.053(3) . . C58 C Uani 0.7444(5) 0.0490(4) 0.7431(3) 1.000 0.052(3) . . C59 C Uani 0.8804(4) 0.3674(4) 0.8626(3) 1.000 0.037(2) . . C60 C Uani 0.8750(4) 0.3834(4) 0.8127(3) 1.000 0.036(2) . . C61 C Uani 0.9410(4) 0.4184(4) 0.7906(3) 1.000 0.046(3) . . C62 C Uani 1.0086(4) 0.4361(5) 0.8204(3) 1.000 0.054(3) . . C63 C Uani 1.0133(4) 0.4206(5) 0.8714(3) 1.000 0.053(3) . . C64 C Uani 0.9503(4) 0.3864(4) 0.8928(3) 1.000 0.046(3) . . C65 C Uani 0.6299(5) 0.6386(4) 0.9137(3) 1.000 0.051(3) . . C66 C Uani 0.5404(4) 0.5002(4) 0.9416(3) 1.000 0.046(3) . . C67 C Uani 0.6622(5) 0.5960(4) 1.0183(3) 1.000 0.052(3) . . C68 C Uani 0.8323(5) 0.5609(5) 1.0098(3) 1.000 0.060(3) . . C69 C Uani 0.8297(5) 0.6771(4) 0.9475(4) 1.000 0.065(3) . . C70 C Uani 0.8585(4) 0.5586(5) 0.9005(3) 1.000 0.056(3) . . C71 C Uani 0.3925(7) 0.5050(6) 0.8466(3) 1.000 0.075(4) . . C72 C Uani 0.4290(6) 0.6388(5) 0.8020(4) 1.000 0.070(4) . . C73 C Uani 0.2683(5) 0.5491(5) 0.8114(4) 1.000 0.073(4) . . C74 C Uani 0.3991(6) 0.5900(6) 0.6447(4) 1.000 0.093(5) . . C75 C Uani 0.2530(6) 0.4675(6) 0.6354(4) 1.000 0.077(4) . . C76 C Uani 0.2676(8) 0.5972(7) 0.6918(5) 1.000 0.104(6) . . C77 C Uani 0.2748(5) 0.2968(5) 0.8234(5) 1.000 0.067(4) . . C78 C Uani 0.2759(5) 0.3444(5) 0.7891(5) 1.000 0.070(4) . . C79 C Uani 0.2145(6) 0.3660(6) 0.7777(6) 1.000 0.102(6) . . C80 C Uani 0.1520(7) 0.3364(7) 0.8062(7) 1.000 0.125(8) . . C81 C Uani 0.1519(7) 0.2902(6) 0.8421(7) 1.000 0.119(7) . . C82 C Uani 0.2126(6) 0.2692(6) 0.8520(6) 1.000 0.098(5) . . C83 C Uani 0.2227(5) 0.0817(4) 0.9350(3) 1.000 0.050(3) . . C84 C Uani 0.2787(5) 0.1470(4) 0.9351(3) 1.000 0.047(3) . . C85 C Uani 0.2926(6) 0.1989(5) 0.9729(4) 1.000 0.062(3) . . C86 C Uani 0.2481(6) 0.1836(6) 1.0115(4) 1.000 0.072(4) . . C87 C Uani 0.1923(6) 0.1185(6) 1.0125(4) 1.000 0.073(4) . . C88 C Uani 0.1772(6) 0.0660(6) 0.9746(4) 1.000 0.069(4) . . C89 C Uani 0.5146(4) 0.2968(4) 0.9502(3) 1.000 0.040(2) . . C90 C Uani 0.5780(4) 0.3564(4) 0.9548(3) 1.000 0.039(2) . . C91 C Uani 0.6234(5) 0.3840(4) 1.0012(3) 1.000 0.046(3) . . C92 C Uani 0.6011(5) 0.3483(4) 1.0421(3) 1.000 0.050(3) . . C93 C Uani 0.5389(5) 0.2874(5) 1.0378(3) 1.000 0.050(3) . . C94 C Uani 0.4939(5) 0.2601(4) 0.9925(3) 1.000 0.048(3) . . C95 C Uani 0.5665(5) 0.5419(4) 0.7598(3) 1.000 0.042(3) . . C96 C Uani 0.6264(4) 0.5456(4) 0.7952(3) 1.000 0.037(2) . . C97 C Uani 0.6964(5) 0.6024(4) 0.8006(3) 1.000 0.048(3) . . C98 C Uani 0.7023(5) 0.6509(4) 0.7669(3) 1.000 0.050(3) . . C99 C Uani 0.6425(6) 0.6461(5) 0.7306(3) 1.000 0.057(3) . . C100 C Uani 0.5734(5) 0.5931(5) 0.7260(3) 1.000 0.053(3) . . C101 C Uani 0.3947(6) -0.1200(5) 0.5122(3) 1.000 0.063(4) . . C102 C Uani 0.2455(5) -0.1036(5) 0.5167(3) 1.000 0.060(3) . . C103 C Uani 0.3895(5) 0.0174(4) 0.5439(3) 1.000 0.056(3) . . C104 C Uani 0.2974(8) -0.2001(5) 0.6901(4) 1.000 0.094(5) . . C105 C Uani 0.2464(6) -0.2475(4) 0.5796(4) 1.000 0.068(4) . . C106 C Uani 0.4104(6) -0.2079(5) 0.6229(4) 1.000 0.072(4) . . C107 C Uani 0.2084(4) -0.0202(4) 0.6388(3) 1.000 0.041(2) . . C108 C Uani 0.1758(4) 0.0295(4) 0.6376(3) 1.000 0.047(2) . . C109 C Uani 0.0983(5) 0.0101(5) 0.6273(4) 1.000 0.058(3) . . C110 C Uani 0.0546(5) -0.0576(5) 0.6191(4) 1.000 0.062(3) . . C111 C Uani 0.0873(5) -0.1083(5) 0.6201(3) 1.000 0.059(3) . . C112 C Uani 0.1635(5) -0.0913(4) 0.6290(3) 1.000 0.051(3) . . C113 C Uani 0.5388(4) 0.0564(4) 0.6413(2) 1.000 0.037(2) . . C114 C Uani 0.5844(4) 0.1265(4) 0.6443(2) 1.000 0.035(2) . . C115 C Uani 0.6599(4) 0.1497(4) 0.6346(3) 1.000 0.041(2) . . C116 C Uani 0.6875(5) 0.0997(4) 0.6214(3) 1.000 0.045(3) . . C117 C Uani 0.6399(5) 0.0288(5) 0.6177(3) 1.000 0.050(3) . . C118 C Uani 0.5663(5) 0.0059(4) 0.6272(3) 1.000 0.044(3) . . C119 C Uani -0.0103(8) -0.0243(9) 0.7419(5) 1.000 0.140(8) . . C120 C Uani 0.1299(7) 0.0952(6) 0.7922(5) 1.000 0.089(5) . . C121 C Uani -0.0214(9) 0.0761(9) 0.8225(6) 1.000 0.153(10) . . C122 C Uani -0.0381(6) 0.0053(6) 0.9299(4) 1.000 0.078(4) . . C123 C Uani -0.1110(5) -0.1179(6) 0.8464(4) 1.000 0.079(4) . . C124 C Uani 0.0014(5) -0.1225(5) 0.9289(4) 1.000 0.069(4) . . Li1 Li Uani 0.3186(6) 0.0444(6) 0.8112(5) 1.000 0.040(4) . . Li2 Li Uani 0.3983(7) 0.1544(6) 0.6875(5) 1.000 0.040(4) . . Li3 Li Uani 0.5648(7) 0.2662(6) 0.6674(5) 1.000 0.039(4) . . Li4 Li Uani 0.7310(6) 0.3849(6) 0.7407(4) 1.000 0.032(3) . . Li5 Li Uani 0.5082(6) 0.1108(6) 0.8084(4) 1.000 0.031(3) . . Li6 Li Uani 0.6559(6) 0.2559(6) 0.8103(4) 1.000 0.030(3) . . Li7 Li Uani 0.4925(8) 0.3437(6) 0.8025(5) 1.000 0.041(4) . . Li8 Li Uani 0.3855(9) 0.2213(7) 0.8588(6) 1.000 0.053(5) . . C125 C Uani -0.0136(6) 0.6653(6) 0.7702(4) 1.000 0.078(4) . . C126 C Uani 0.0338(7) 0.7287(6) 0.7600(4) 1.000 0.080(5) . . C127 C Uani 0.1083(7) 0.7419(6) 0.7587(4) 1.000 0.085(5) . . C128 C Uani 0.1351(6) 0.6900(7) 0.7668(4) 1.000 0.087(4) . . C129 C Uani 0.0858(6) 0.6256(6) 0.7778(4) 1.000 0.077(4) . . C130 C Uani 0.0116(6) 0.6134(6) 0.7794(4) 1.000 0.072(4) . . C131 C Uani 0.0043(7) 0.7852(7) 0.7513(5) 1.000 0.111(6) . . C132 C Uani 0.9281(6) 0.3188(5) 0.6659(4) 1.000 0.067(4) . . C133 C Uani 0.9799(5) 0.3730(5) 0.6453(4) 1.000 0.062(3) . . C134 C Uani 0.9633(6) 0.3822(5) 0.5955(4) 1.000 0.066(4) . . C135 C Uani 0.8977(7) 0.3388(6) 0.5654(4) 1.000 0.077(4) . . C136 C Uani 0.8463(6) 0.2849(6) 0.5860(4) 1.000 0.073(4) . . C137 C Uani 0.8623(6) 0.2741(6) 0.6363(4) 1.000 0.072(4) . . C138 C Uani 1.0508(5) 0.4220(6) 0.6776(5) 1.000 0.088(5) . . C139 C Uani 0.5710(7) 0.7368(7) 0.5226(5) 1.000 0.100(5) . . C140 C Uani 0.5886(6) 0.7192(6) 0.5689(4) 1.000 0.071(4) . . C141 C Uani 0.6171(12) 0.7674(8) 0.6084(5) 1.000 0.152(11) . . C142 C Uani 0.6236(15) 0.8353(9) 0.6018(5) 1.000 0.199(14) . . C143 C Uani 0.5974(9) 0.8501(7) 0.5566(6) 1.000 0.108(6) . . C144 C Uani 0.5745(7) 0.8017(7) 0.5149(5) 1.000 0.095(5) . . C145 C Uani 0.5830(9) 0.6449(7) 0.5762(5) 1.000 0.118(7) . . H1A H Uiso 0.08990 0.03160 0.51800 1.000 0.1910 calc R H1B H Uiso 0.09960 0.06160 0.46530 1.000 0.1910 calc R H1C H Uiso 0.04670 0.07880 0.50030 1.000 0.1910 calc R H2A H Uiso 0.29040 0.15030 0.55900 1.000 0.1830 calc R H2B H Uiso 0.26750 0.11830 0.50260 1.000 0.1830 calc R H2C H Uiso 0.23350 0.07390 0.54630 1.000 0.1830 calc R H3A H Uiso 0.23470 0.25140 0.49640 1.000 0.1620 calc R H3B H Uiso 0.14820 0.22220 0.47540 1.000 0.1620 calc R H3C H Uiso 0.20290 0.19180 0.45260 1.000 0.1620 calc R H4A H Uiso 0.12590 0.30050 0.54160 0.500 0.1420 calc . H4B H Uiso 0.15000 0.32710 0.59900 0.500 0.1420 calc . H4C H Uiso 0.06630 0.30970 0.57450 0.500 0.1420 calc . H5A H Uiso 0.02720 0.15060 0.65650 0.500 0.1740 calc . H5B H Uiso 0.01760 0.22140 0.65400 0.500 0.1740 calc . H5C H Uiso 0.09510 0.21900 0.67730 0.500 0.1740 calc . H6A H Uiso 0.02110 0.16080 0.50770 0.500 0.2250 calc . H6B H Uiso -0.03440 0.18030 0.53890 0.500 0.2250 calc . H6C H Uiso -0.02170 0.11160 0.54660 0.500 0.2250 calc . H7A H Uiso 0.05650 0.23220 0.51380 0.500 0.1750 calc . H7B H Uiso 0.10600 0.29880 0.54910 0.500 0.1750 calc . H7C H Uiso 0.01920 0.26310 0.55300 0.500 0.1750 calc . H8A H Uiso 0.10720 0.23740 0.68640 0.500 0.1950 calc . H8B H Uiso 0.06820 0.28400 0.66150 0.500 0.1950 calc . H8C H Uiso 0.15510 0.30200 0.66050 0.500 0.1950 calc . H9A H Uiso -0.02250 0.09680 0.57700 0.500 0.1640 calc . H9B H Uiso -0.04570 0.14940 0.60810 0.500 0.1640 calc . H9C H Uiso 0.00440 0.11340 0.63530 0.500 0.1640 calc . H10A H Uiso 0.53340 0.59100 0.70210 1.000 0.0630 calc R H10B H Uiso 0.36670 -0.16880 0.50830 1.000 0.0950 calc R H10C H Uiso 0.44450 -0.11030 0.52960 1.000 0.0950 calc R H10D H Uiso 0.39880 -0.10280 0.47950 1.000 0.0950 calc R H10E H Uiso 0.22070 -0.07650 0.53140 1.000 0.0900 calc R H10F H Uiso 0.21790 -0.15140 0.52020 1.000 0.0900 calc R H10G H Uiso 0.24720 -0.09660 0.48150 1.000 0.0900 calc R H10H H Uiso 0.37210 0.04210 0.56770 1.000 0.0840 calc R H10I H Uiso 0.37610 0.02690 0.51020 1.000 0.0840 calc R H10J H Uiso 0.44360 0.03180 0.55080 1.000 0.0840 calc R H10K H Uiso 0.25670 -0.18470 0.69410 1.000 0.1400 calc R H10L H Uiso 0.34000 -0.17490 0.71490 1.000 0.1400 calc R H10M H Uiso 0.28100 -0.24830 0.69440 1.000 0.1400 calc R H10N H Uiso 0.26310 -0.25010 0.54720 1.000 0.1020 calc R H10O H Uiso 0.20460 -0.23250 0.57640 1.000 0.1020 calc R H10P H Uiso 0.23070 -0.29200 0.59230 1.000 0.1020 calc R H10Q H Uiso 0.42720 -0.20120 0.59010 1.000 0.1070 calc R H10R H Uiso 0.39730 -0.25530 0.62920 1.000 0.1070 calc R H10S H Uiso 0.45020 -0.17920 0.64830 1.000 0.1070 calc R H10T H Uiso 0.07650 0.04300 0.62600 1.000 0.0690 calc R H11A H Uiso 0.00220 -0.07130 0.61270 1.000 0.0750 calc R H11B H Uiso 0.05570 -0.15450 0.61440 1.000 0.0700 calc R H11C H Uiso 0.18500 -0.12450 0.62870 1.000 0.0610 calc R H11D H Uiso 0.68990 0.19640 0.63680 1.000 0.0500 calc R H11E H Uiso 0.73750 0.11260 0.61510 1.000 0.0550 calc R H11F H Uiso 0.65990 -0.00360 0.60830 1.000 0.0600 calc R H11G H Uiso 0.53610 -0.04070 0.62440 1.000 0.0520 calc R H11H H Uiso -0.06040 -0.05460 0.74660 1.000 0.2100 calc R H11I H Uiso 0.01810 -0.05100 0.73190 1.000 0.2100 calc R H11J H Uiso -0.01340 0.00520 0.71610 1.000 0.2100 calc R H12A H Uiso 0.28610 0.33050 0.56960 1.000 0.0630 calc R H12B H Uiso 0.16110 0.11780 0.82330 1.000 0.1340 calc R H12C H Uiso 0.11980 0.12860 0.77240 1.000 0.1340 calc R H12D H Uiso 0.15570 0.07250 0.77350 1.000 0.1340 calc R H12E H Uiso 0.00090 0.10580 0.85310 1.000 0.2290 calc R H12F H Uiso -0.06970 0.04260 0.82740 1.000 0.2290 calc R H12G H Uiso -0.02800 0.10300 0.79550 1.000 0.2290 calc R H12H H Uiso 0.00900 0.04340 0.93990 1.000 0.1170 calc R H12I H Uiso -0.05810 -0.01500 0.95940 1.000 0.1170 calc R H12J H Uiso -0.07360 0.02130 0.91180 1.000 0.1170 calc R H12K H Uiso -0.10090 -0.15070 0.82510 1.000 0.1180 calc R H12L H Uiso -0.12980 -0.08990 0.82580 1.000 0.1180 calc R H12M H Uiso -0.14830 -0.14170 0.86760 1.000 0.1180 calc R H12N H Uiso 0.00770 -0.15840 0.90840 1.000 0.1040 calc R H12O H Uiso -0.03920 -0.14240 0.94860 1.000 0.1040 calc R H12P H Uiso 0.04750 -0.09800 0.95100 1.000 0.1040 calc R H13A H Uiso 0.36580 0.43260 0.54350 1.000 0.0670 calc R H14A H Uiso 0.49750 0.46880 0.56130 1.000 0.0710 calc R H15A H Uiso 0.55250 0.40210 0.60380 1.000 0.0580 calc R H17A H Uiso 0.82540 0.63920 0.53200 1.000 0.1000 calc R H17B H Uiso 0.74030 0.62680 0.53600 1.000 0.1000 calc R H17C H Uiso 0.76290 0.56500 0.51990 1.000 0.1000 calc R H18A H Uiso 0.82320 0.66370 0.68520 1.000 0.0980 calc R H18B H Uiso 0.76270 0.67920 0.64900 1.000 0.0980 calc R H18C H Uiso 0.84810 0.70860 0.64000 1.000 0.0980 calc R H19A H Uiso 0.70280 0.50790 0.65130 1.000 0.0790 calc R H19B H Uiso 0.68100 0.48980 0.59270 1.000 0.0790 calc R H19C H Uiso 0.66210 0.54840 0.61960 1.000 0.0790 calc R H20A H Uiso 0.89870 0.56880 0.50760 1.000 0.1140 calc R H20B H Uiso 0.94370 0.52340 0.52630 1.000 0.1140 calc R H20C H Uiso 0.98740 0.59790 0.51170 1.000 0.1140 calc R H21A H Uiso 0.94010 0.71000 0.57470 1.000 0.1140 calc R H21B H Uiso 1.02590 0.71980 0.58170 1.000 0.1140 calc R H21C H Uiso 0.98370 0.71880 0.62920 1.000 0.1140 calc R H22A H Uiso 1.04670 0.61640 0.66120 1.000 0.1100 calc R H22B H Uiso 1.07610 0.60670 0.60980 1.000 0.1100 calc R H22C H Uiso 1.02030 0.54290 0.63250 1.000 0.1100 calc R H25A H Uiso 0.80420 0.44990 0.53780 1.000 0.0600 calc R H26A H Uiso 0.72370 0.39850 0.46520 1.000 0.0750 calc R H27A H Uiso 0.60770 0.30970 0.46690 1.000 0.0790 calc R H28A H Uiso 0.57240 0.26740 0.54170 1.000 0.0680 calc R H29A H Uiso 0.97780 0.27080 0.94720 1.000 0.0850 calc R H29B H Uiso 0.96240 0.19340 0.95500 1.000 0.0850 calc R H29C H Uiso 0.97760 0.24670 1.00190 1.000 0.0850 calc R H30A H Uiso 0.75330 0.12790 0.99760 1.000 0.0760 calc R H30B H Uiso 0.82930 0.14990 1.03430 1.000 0.0760 calc R H30C H Uiso 0.81600 0.10040 0.98540 1.000 0.0760 calc R H31A H Uiso 0.76120 0.18300 0.88840 1.000 0.0690 calc R H31B H Uiso 0.81570 0.14300 0.88600 1.000 0.0690 calc R H31C H Uiso 0.84300 0.22020 0.87410 1.000 0.0690 calc R H32A H Uiso 0.99050 0.40500 1.01950 1.000 0.0830 calc R H32B H Uiso 0.97280 0.44110 1.06670 1.000 0.0830 calc R H32C H Uiso 0.93190 0.44100 1.01260 1.000 0.0830 calc R H33A H Uiso 0.75940 0.31920 1.07720 1.000 0.0720 calc R H33B H Uiso 0.79260 0.39250 1.05780 1.000 0.0720 calc R H33C H Uiso 0.82690 0.37820 1.11000 1.000 0.0720 calc R H34A H Uiso 0.94930 0.27110 1.07340 1.000 0.0770 calc R H34B H Uiso 0.87250 0.24460 1.09640 1.000 0.0770 calc R H34C H Uiso 0.93750 0.31390 1.11920 1.000 0.0770 calc R H37A H Uiso 0.67680 0.20570 1.02650 1.000 0.0450 calc R H38A H Uiso 0.58250 0.11750 1.05760 1.000 0.0470 calc R H39A H Uiso 0.47250 0.04980 1.00680 1.000 0.0460 calc R H40A H Uiso 0.45280 0.06490 0.92220 1.000 0.0400 calc R H41A H Uiso 0.77710 0.00850 0.85380 1.000 0.0690 calc R H41B H Uiso 0.76840 -0.06440 0.87030 1.000 0.0690 calc R H41C H Uiso 0.77580 -0.00530 0.91100 1.000 0.0690 calc R H42A H Uiso 0.55720 -0.12650 0.91380 1.000 0.0750 calc R H42B H Uiso 0.63090 -0.08610 0.95120 1.000 0.0750 calc R H42C H Uiso 0.62670 -0.14920 0.91560 1.000 0.0750 calc R H43A H Uiso 0.65330 0.06130 0.86350 1.000 0.0750 calc R H43B H Uiso 0.65130 0.04340 0.91990 1.000 0.0750 calc R H43C H Uiso 0.57670 0.01510 0.88150 1.000 0.0750 calc R H44A H Uiso 0.70570 -0.11790 0.71890 1.000 0.0860 calc R H44B H Uiso 0.72620 -0.17690 0.74230 1.000 0.0860 calc R H44C H Uiso 0.75730 -0.10320 0.77110 1.000 0.0860 calc R H45A H Uiso 0.50240 -0.21890 0.74670 1.000 0.0820 calc R H45B H Uiso 0.55070 -0.26160 0.73230 1.000 0.0820 calc R H45C H Uiso 0.55460 -0.19700 0.70390 1.000 0.0820 calc R H46A H Uiso 0.59730 -0.23420 0.84970 1.000 0.0790 calc R H46B H Uiso 0.68500 -0.19200 0.85710 1.000 0.0790 calc R H46C H Uiso 0.64970 -0.25630 0.81720 1.000 0.0790 calc R H49A H Uiso 0.45600 -0.18090 0.82200 1.000 0.0440 calc R H50A H Uiso 0.34870 -0.25980 0.84750 1.000 0.0550 calc R H51A H Uiso 0.25100 -0.22730 0.86810 1.000 0.0580 calc R H52A H Uiso 0.25800 -0.11510 0.86350 1.000 0.0540 calc R H55A H Uiso 0.80720 0.24220 0.75810 1.000 0.0520 calc R H56A H Uiso 0.88830 0.19060 0.73700 1.000 0.0610 calc R H57A H Uiso 0.84870 0.07050 0.72670 1.000 0.0630 calc R H58A H Uiso 0.72890 0.00130 0.73970 1.000 0.0620 calc R H61A H Uiso 0.93840 0.42900 0.75720 1.000 0.0560 calc R H62A H Uiso 1.05310 0.45910 0.80690 1.000 0.0640 calc R H63A H Uiso 1.06070 0.43410 0.89060 1.000 0.0640 calc R H64A H Uiso 0.95350 0.37600 0.92630 1.000 0.0550 calc R H65A H Uiso 0.60480 0.62100 0.88010 1.000 0.0770 calc R H65B H Uiso 0.67970 0.67210 0.91200 1.000 0.0770 calc R H65C H Uiso 0.60110 0.65970 0.93080 1.000 0.0770 calc R H66A H Uiso 0.53850 0.46530 0.96400 1.000 0.0680 calc R H66B H Uiso 0.52680 0.47990 0.90730 1.000 0.0680 calc R H66C H Uiso 0.50560 0.52120 0.94960 1.000 0.0680 calc R H67A H Uiso 0.66430 0.55860 1.03700 1.000 0.0770 calc R H67B H Uiso 0.62420 0.61100 1.02940 1.000 0.0770 calc R H67C H Uiso 0.71060 0.63350 1.02410 1.000 0.0770 calc R H68A H Uiso 0.80330 0.57110 1.03400 1.000 0.0900 calc R H68B H Uiso 0.88520 0.58800 1.01950 1.000 0.0900 calc R H68C H Uiso 0.82430 0.51290 1.00860 1.000 0.0900 calc R H69A H Uiso 0.79880 0.69130 0.96810 1.000 0.0970 calc R H69B H Uiso 0.82290 0.68970 0.91380 1.000 0.0970 calc R H69C H Uiso 0.88200 0.69930 0.96160 1.000 0.0970 calc R H70A H Uiso 0.85570 0.51250 0.90430 1.000 0.0830 calc R H70B H Uiso 0.91040 0.58990 0.90750 1.000 0.0830 calc R H70C H Uiso 0.83870 0.56160 0.86650 1.000 0.0830 calc R H71A H Uiso 0.35240 0.46250 0.85090 1.000 0.1120 calc R H71B H Uiso 0.40660 0.53450 0.87750 1.000 0.1120 calc R H71C H Uiso 0.43550 0.49590 0.83790 1.000 0.1120 calc R H72A H Uiso 0.47720 0.63980 0.79420 1.000 0.1060 calc R H72B H Uiso 0.43440 0.65820 0.83620 1.000 0.1060 calc R H72C H Uiso 0.41110 0.66520 0.77930 1.000 0.1060 calc R H73A H Uiso 0.22770 0.50770 0.79660 1.000 0.1090 calc R H73B H Uiso 0.26050 0.58830 0.79860 1.000 0.1090 calc R H73C H Uiso 0.26940 0.55190 0.84750 1.000 0.1090 calc R H74A H Uiso 0.43380 0.62960 0.66580 1.000 0.1390 calc R H74B H Uiso 0.37900 0.60470 0.61480 1.000 0.1390 calc R H74C H Uiso 0.42520 0.56100 0.63510 1.000 0.1390 calc R H75A H Uiso 0.20630 0.44620 0.64910 1.000 0.1150 calc R H75B H Uiso 0.27570 0.43430 0.63010 1.000 0.1150 calc R H75C H Uiso 0.24310 0.48440 0.60370 1.000 0.1150 calc R H76A H Uiso 0.22800 0.57550 0.71200 1.000 0.1570 calc R H76B H Uiso 0.24580 0.60580 0.66000 1.000 0.1570 calc R H76C H Uiso 0.30200 0.64000 0.70940 1.000 0.1570 calc R H79A H Uiso 0.19600 0.35430 0.74200 1.000 0.1230 calc R H79B H Uiso 0.23320 0.41570 0.78390 1.000 0.1230 calc R H80A H Uiso 0.11000 0.34860 0.80050 1.000 0.1510 calc R H81A H Uiso 0.11040 0.27300 0.85980 1.000 0.1420 calc R H82A H Uiso 0.19340 0.21940 0.84630 1.000 0.1170 calc R H82B H Uiso 0.23210 0.28130 0.88770 1.000 0.1170 calc R H85A H Uiso 0.33020 0.24210 0.97240 1.000 0.0740 calc R H86A H Uiso 0.25550 0.21750 1.03740 1.000 0.0860 calc R H87A H Uiso 0.16430 0.10980 1.03970 1.000 0.0870 calc R H88A H Uiso 0.13920 0.02290 0.97520 1.000 0.0820 calc R H91A H Uiso 0.66640 0.42430 1.00400 1.000 0.0550 calc R H92A H Uiso 0.62880 0.36570 1.07380 1.000 0.0600 calc R H93A H Uiso 0.52690 0.26410 1.06640 1.000 0.0610 calc R H94A H Uiso 0.45170 0.21930 0.99000 1.000 0.0570 calc R H97A H Uiso 0.73600 0.60650 0.82540 1.000 0.0580 calc R H98A H Uiso 0.74790 0.68840 0.76840 1.000 0.0600 calc R H99A H Uiso 0.64990 0.68040 0.70860 1.000 0.0680 calc R H12Q H Uiso -0.06460 0.65700 0.77080 1.000 0.0940 calc R H12R H Uiso 0.14110 0.78530 0.75250 1.000 0.1020 calc R H12S H Uiso 0.18580 0.69780 0.76490 1.000 0.1050 calc R H12T H Uiso 0.10410 0.59100 0.78400 1.000 0.0920 calc R H13B H Uiso -0.02150 0.57070 0.78670 1.000 0.0870 calc R H13C H Uiso 0.02490 0.80890 0.72310 1.000 0.1660 calc R H13D H Uiso 0.01910 0.81710 0.78110 1.000 0.1660 calc R H13E H Uiso -0.05000 0.76570 0.74430 1.000 0.1660 calc R H13F H Uiso 0.93720 0.31230 0.69980 1.000 0.0800 calc R H13G H Uiso 0.99720 0.41900 0.58130 1.000 0.0790 calc R H13H H Uiso 0.88860 0.34600 0.53170 1.000 0.0910 calc R H13I H Uiso 0.80150 0.25600 0.56660 1.000 0.0870 calc R H13J H Uiso 0.82880 0.23690 0.65030 1.000 0.0860 calc R H13K H Uiso 1.08710 0.44680 0.65620 1.000 0.1310 calc R H13L H Uiso 1.07210 0.39640 0.69900 1.000 0.1310 calc R H13M H Uiso 1.03820 0.45390 0.69830 1.000 0.1310 calc R H13N H Uiso 0.55600 0.70370 0.49510 1.000 0.1190 calc R H14B H Uiso 0.63250 0.75590 0.63980 1.000 0.1810 calc R H14C H Uiso 0.64560 0.86970 0.62830 1.000 0.2380 calc R H14D H Uiso 0.59470 0.89300 0.55340 1.000 0.1290 calc R H14E H Uiso 0.56210 0.81320 0.48280 1.000 0.1140 calc R H14F H Uiso 0.61800 0.64560 0.60490 1.000 0.1770 calc R H14G H Uiso 0.59520 0.62590 0.54650 1.000 0.1770 calc R H14H H Uiso 0.53240 0.61730 0.58180 1.000 0.1770 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.0299(2) 0.0455(3) 0.0451(3) 0.0101(2) 0.0022(2) 0.0095(2) Sn2 0.0515(3) 0.0275(2) 0.0287(2) 0.0024(2) -0.0027(2) 0.0125(2) Sn3 0.0371(2) 0.0371(3) 0.0347(2) 0.0123(2) 0.0040(2) 0.0112(2) Sn4 0.0355(2) 0.0298(2) 0.0261(2) 0.0040(2) -0.0033(2) 0.0068(2) Sn5 0.0376(2) 0.0271(2) 0.0306(2) 0.0038(2) 0.0013(2) 0.0141(2) Sn6 0.0750(4) 0.0498(3) 0.0515(3) -0.0157(3) -0.0259(3) 0.0405(3) Sn7 0.0420(2) 0.0292(2) 0.0313(2) 0.0038(2) -0.0024(2) 0.0135(2) Sn8 0.0488(3) 0.0371(3) 0.0693(4) 0.0015(3) 0.0010(3) 0.0140(2) Br1 0.0407(4) 0.0610(6) 0.0375(4) 0.0024(4) -0.0030(3) 0.0030(4) Br2 0.0368(4) 0.0389(4) 0.0370(4) 0.0126(3) 0.0016(3) 0.0161(3) Br3 0.0341(3) 0.0312(4) 0.0302(3) 0.0050(3) -0.0016(3) 0.0102(3) Br4 0.0469(4) 0.0327(4) 0.0360(4) 0.0017(3) 0.0045(3) 0.0080(3) Si1 0.0906(18) 0.0291(12) 0.0411(12) 0.0021(9) -0.0082(12) 0.0179(12) Si2 0.0666(14) 0.0428(13) 0.0311(10) 0.0040(9) -0.0028(10) 0.0222(11) Si3 0.0535(13) 0.0441(13) 0.0527(13) 0.0190(11) 0.0152(11) 0.0097(11) Si4 0.0520(12) 0.0344(12) 0.0468(12) 0.0134(9) -0.0006(10) 0.0138(10) Si5 0.0383(10) 0.0385(11) 0.0282(9) 0.0015(8) -0.0076(8) 0.0070(9) Si6 0.0391(10) 0.0375(11) 0.0317(9) 0.0032(8) -0.0044(8) 0.0128(9) Si7 0.0479(11) 0.0353(11) 0.0362(10) 0.0002(8) -0.0020(9) 0.0242(9) Si8 0.0362(10) 0.0375(11) 0.0344(10) -0.0002(8) -0.0010(8) 0.0193(9) Si9 0.0798(18) 0.0561(16) 0.0635(16) -0.0004(12) -0.0200(14) 0.0409(14) Si10 0.0586(14) 0.0435(13) 0.0552(13) -0.0002(10) -0.0041(11) 0.0279(11) Si11 0.0422(11) 0.0373(12) 0.0416(11) 0.0026(9) -0.0095(9) 0.0085(9) Si12 0.0488(11) 0.0354(11) 0.0334(10) -0.0018(8) -0.0038(9) 0.0149(9) Si13 0.0507(15) 0.0557(17) 0.145(3) 0.0255(19) 0.0030(18) 0.0246(13) Si14 0.0567(14) 0.0413(14) 0.0709(16) 0.0101(12) -0.0212(13) 0.0103(11) Si15 0.0402(12) 0.0771(18) 0.0593(15) 0.0074(13) 0.0038(11) 0.0228(12) Si16 0.073(2) 0.133(3) 0.128(3) 0.065(3) 0.019(2) 0.059(2) N1 0.047(4) 0.027(3) 0.046(4) 0.002(3) -0.002(3) 0.007(3) N2 0.049(4) 0.029(3) 0.036(3) -0.001(3) 0.001(3) 0.008(3) N3 0.075(5) 0.030(3) 0.033(3) 0.002(3) -0.002(3) 0.021(3) N4 0.043(3) 0.031(3) 0.031(3) -0.003(2) 0.005(3) 0.011(3) N5 0.044(3) 0.029(3) 0.040(3) 0.000(3) 0.001(3) 0.011(3) N6 0.044(3) 0.030(3) 0.032(3) -0.001(2) -0.002(3) 0.011(3) N7 0.047(3) 0.034(3) 0.035(3) 0.009(3) 0.012(3) 0.013(3) N8 0.043(3) 0.033(3) 0.028(3) 0.009(2) 0.003(2) 0.014(3) N9 0.035(3) 0.033(3) 0.034(3) 0.014(3) 0.003(2) 0.006(3) N10 0.046(3) 0.029(3) 0.030(3) 0.002(2) -0.003(3) 0.014(3) N11 0.032(3) 0.036(3) 0.029(3) 0.009(2) -0.001(2) 0.004(3) N12 0.035(3) 0.035(3) 0.028(3) 0.012(2) -0.003(2) 0.009(3) N13 0.036(3) 0.037(3) 0.017(2) 0.008(2) -0.001(2) 0.013(3) N14 0.030(3) 0.037(3) 0.028(3) 0.003(2) -0.003(2) 0.007(2) N15 0.029(3) 0.031(3) 0.024(3) 0.004(2) -0.003(2) 0.000(2) N16 0.034(3) 0.024(3) 0.026(3) 0.001(2) -0.006(2) 0.008(2) N17 0.029(3) 0.033(3) 0.024(3) 0.006(2) 0.001(2) 0.013(2) N18 0.037(3) 0.022(3) 0.033(3) 0.004(2) 0.001(2) 0.012(2) N19 0.038(3) 0.022(3) 0.034(3) 0.005(2) 0.007(2) 0.012(2) N20 0.035(3) 0.037(3) 0.036(3) 0.001(3) 0.001(2) 0.021(3) N21 0.033(3) 0.030(3) 0.029(3) 0.005(2) -0.004(2) 0.010(2) N22 0.030(3) 0.023(3) 0.031(3) -0.002(2) -0.002(2) 0.013(2) N23 0.030(3) 0.036(3) 0.037(3) 0.008(3) 0.001(2) 0.010(3) N24 0.034(3) 0.032(3) 0.032(3) 0.008(2) 0.004(2) 0.016(2) N25 0.045(4) 0.034(4) 0.076(5) -0.005(3) -0.014(4) 0.021(3) N26 0.049(4) 0.037(4) 0.091(6) -0.001(4) -0.027(4) 0.019(3) N27 0.062(4) 0.038(4) 0.052(4) -0.004(3) -0.011(3) 0.033(3) N28 0.057(4) 0.043(4) 0.035(3) 0.001(3) -0.006(3) 0.028(3) N29 0.051(4) 0.034(3) 0.034(3) -0.004(3) -0.011(3) 0.022(3) N30 0.050(3) 0.025(3) 0.034(3) 0.002(2) -0.008(3) 0.016(3) N31 0.045(3) 0.034(3) 0.032(3) 0.003(2) -0.008(3) 0.015(3) N32 0.047(3) 0.023(3) 0.036(3) 0.000(2) -0.002(3) 0.013(3) N33 0.040(3) 0.026(3) 0.042(3) -0.004(3) 0.001(3) 0.010(3) N34 0.047(3) 0.025(3) 0.040(3) 0.001(2) 0.004(3) 0.014(3) N35 0.054(4) 0.036(4) 0.056(4) -0.003(3) 0.006(3) 0.012(3) N36 0.040(3) 0.035(3) 0.046(4) 0.003(3) 0.006(3) 0.013(3) N37 0.045(3) 0.033(3) 0.045(3) -0.008(3) 0.009(3) 0.012(3) N38 0.046(4) 0.030(4) 0.093(6) 0.001(4) -0.002(4) 0.019(3) N39 0.041(3) 0.027(3) 0.041(3) 0.004(3) -0.006(3) 0.005(3) N40 0.041(3) 0.028(3) 0.043(3) 0.004(3) -0.010(3) 0.006(3) N41 0.037(3) 0.026(3) 0.053(4) 0.006(3) -0.007(3) 0.008(3) N42 0.048(4) 0.030(4) 0.081(5) 0.015(3) -0.011(4) 0.007(3) N43 0.041(3) 0.033(4) 0.059(4) 0.007(3) -0.010(3) 0.012(3) N44 0.048(4) 0.072(5) 0.065(5) 0.026(4) 0.002(4) 0.030(4) C1 0.122(8) 0.120(8) 0.101(8) 0.006(7) 0.006(7) 0.004(7) C2 0.121(8) 0.145(9) 0.097(8) 0.022(7) -0.020(6) 0.053(7) C3 0.133(8) 0.091(7) 0.103(7) 0.038(6) 0.021(7) 0.042(6) C4 0.100(11) 0.091(11) 0.113(12) 0.014(8) 0.021(9) 0.056(9) C5 0.11(2) 0.18(3) 0.12(2) 0.06(2) 0.07(2) 0.11(2) C6 0.070(16) 0.22(4) 0.17(3) -0.11(3) -0.058(18) 0.10(2) C7 0.10(2) 0.14(3) 0.14(3) 0.06(2) -0.005(19) 0.08(2) C8 0.09(2) 0.12(3) 0.19(3) -0.04(2) -0.02(2) 0.057(19) C9 0.10(2) 0.10(2) 0.15(3) 0.03(2) 0.04(2) 0.052(17) C10 0.041(4) 0.028(4) 0.042(4) 0.002(3) -0.005(3) 0.012(3) C11 0.043(4) 0.036(4) 0.044(4) -0.005(3) -0.014(3) 0.012(3) C12 0.047(4) 0.039(5) 0.063(5) -0.005(4) -0.014(4) 0.013(4) C13 0.072(6) 0.040(5) 0.060(5) 0.009(4) -0.007(5) 0.030(4) C14 0.065(6) 0.035(5) 0.075(6) 0.014(4) 0.008(5) 0.017(4) C15 0.048(4) 0.030(4) 0.067(5) 0.012(4) -0.003(4) 0.016(4) C17 0.066(6) 0.077(7) 0.058(6) 0.029(5) 0.005(5) 0.026(5) C18 0.069(6) 0.043(5) 0.085(7) 0.008(5) 0.007(5) 0.022(5) C19 0.050(5) 0.047(5) 0.061(5) 0.009(4) 0.000(4) 0.022(4) C20 0.090(8) 0.075(7) 0.060(6) 0.018(5) 0.033(6) 0.020(6) C21 0.076(7) 0.053(6) 0.083(7) 0.014(5) 0.030(6) 0.000(5) C22 0.042(5) 0.073(7) 0.097(8) 0.032(6) 0.016(5) 0.009(5) C23 0.054(4) 0.034(4) 0.030(3) -0.002(3) 0.001(3) 0.020(3) C24 0.050(4) 0.028(4) 0.030(3) 0.006(3) 0.003(3) 0.017(3) C25 0.074(6) 0.046(5) 0.031(4) 0.000(3) 0.012(4) 0.022(4) C26 0.091(7) 0.065(6) 0.032(4) 0.005(4) 0.010(4) 0.028(6) C27 0.089(7) 0.068(6) 0.032(4) -0.012(4) -0.007(4) 0.024(6) C28 0.066(6) 0.049(5) 0.043(4) -0.007(4) -0.002(4) 0.013(4) C29 0.051(5) 0.066(6) 0.057(5) -0.001(4) 0.003(4) 0.027(5) C30 0.049(5) 0.046(5) 0.050(5) 0.006(4) -0.004(4) 0.012(4) C31 0.057(5) 0.043(5) 0.039(4) -0.002(3) -0.008(4) 0.025(4) C32 0.048(5) 0.053(5) 0.046(5) -0.002(4) -0.007(4) 0.000(4) C33 0.060(5) 0.045(5) 0.037(4) 0.004(3) -0.002(4) 0.019(4) C34 0.062(5) 0.060(5) 0.033(4) -0.006(4) -0.017(4) 0.032(4) C35 0.034(3) 0.032(4) 0.025(3) 0.005(3) 0.000(3) 0.015(3) C36 0.032(3) 0.032(4) 0.024(3) 0.007(3) 0.003(3) 0.011(3) C37 0.043(4) 0.039(4) 0.026(3) 0.005(3) 0.000(3) 0.010(3) C38 0.049(4) 0.040(4) 0.029(3) 0.009(3) 0.004(3) 0.018(4) C39 0.048(4) 0.034(4) 0.036(4) 0.011(3) 0.017(3) 0.015(3) C40 0.037(4) 0.024(3) 0.035(4) 0.000(3) 0.005(3) 0.008(3) C41 0.042(4) 0.048(5) 0.050(5) -0.004(4) -0.005(4) 0.021(4) C42 0.060(5) 0.057(5) 0.036(4) 0.007(4) 0.009(4) 0.024(4) C43 0.052(5) 0.047(5) 0.049(5) -0.012(4) -0.015(4) 0.025(4) C44 0.068(6) 0.055(6) 0.060(5) 0.002(4) 0.012(5) 0.036(5) C45 0.070(6) 0.039(5) 0.060(5) -0.004(4) -0.008(5) 0.031(4) C46 0.075(6) 0.040(5) 0.051(5) 0.004(4) 0.000(4) 0.033(4) C47 0.030(3) 0.039(4) 0.036(4) 0.002(3) 0.000(3) 0.012(3) C48 0.033(3) 0.025(3) 0.027(3) 0.001(3) -0.003(3) 0.007(3) C49 0.044(4) 0.034(4) 0.033(4) 0.006(3) 0.000(3) 0.017(3) C50 0.048(4) 0.028(4) 0.051(5) 0.012(3) -0.001(4) 0.005(3) C51 0.042(4) 0.042(5) 0.059(5) 0.020(4) 0.010(4) 0.011(4) C52 0.032(4) 0.050(5) 0.056(5) 0.011(4) 0.009(3) 0.017(3) C53 0.037(4) 0.039(4) 0.036(4) 0.012(3) 0.009(3) 0.019(3) C54 0.038(4) 0.029(4) 0.022(3) 0.004(3) 0.003(3) 0.008(3) C55 0.041(4) 0.037(4) 0.050(4) 0.008(4) 0.009(4) 0.013(3) C56 0.044(4) 0.055(5) 0.052(5) 0.017(4) 0.015(4) 0.012(4) C57 0.045(4) 0.073(6) 0.059(5) 0.021(5) 0.026(4) 0.036(4) C58 0.059(5) 0.041(5) 0.058(5) 0.016(4) 0.011(4) 0.019(4) C59 0.036(4) 0.031(4) 0.037(4) 0.007(3) -0.008(3) 0.006(3) C60 0.033(3) 0.036(4) 0.035(4) 0.019(3) 0.001(3) 0.007(3) C61 0.043(4) 0.054(5) 0.042(4) 0.028(4) 0.006(3) 0.015(4) C62 0.034(4) 0.065(6) 0.056(5) 0.025(4) 0.003(4) 0.010(4) C63 0.034(4) 0.062(6) 0.050(5) 0.016(4) -0.008(4) 0.005(4) C64 0.043(4) 0.050(5) 0.038(4) 0.015(4) -0.003(3) 0.010(4) C65 0.056(5) 0.049(5) 0.051(5) 0.000(4) -0.004(4) 0.027(4) C66 0.047(4) 0.054(5) 0.038(4) -0.007(4) 0.002(3) 0.024(4) C67 0.058(5) 0.049(5) 0.045(4) -0.006(4) 0.002(4) 0.019(4) C68 0.062(5) 0.063(6) 0.048(5) 0.000(4) -0.018(4) 0.022(5) C69 0.055(5) 0.039(5) 0.082(7) 0.002(5) -0.010(5) 0.002(4) C70 0.040(4) 0.068(6) 0.055(5) 0.000(4) -0.005(4) 0.019(4) C71 0.115(9) 0.089(8) 0.043(5) 0.005(5) 0.010(5) 0.065(7) C72 0.082(7) 0.055(6) 0.065(6) -0.004(5) 0.014(5) 0.016(5) C73 0.060(6) 0.065(7) 0.095(8) 0.000(6) -0.005(6) 0.030(5) C74 0.095(8) 0.084(8) 0.081(8) 0.030(6) -0.025(7) 0.019(7) C75 0.073(7) 0.097(8) 0.071(7) -0.010(6) -0.019(5) 0.053(6) C76 0.153(12) 0.114(10) 0.086(8) 0.003(7) -0.012(8) 0.104(10) C77 0.047(5) 0.041(5) 0.119(9) 0.014(6) 0.001(5) 0.024(4) C78 0.049(5) 0.034(5) 0.122(9) -0.004(5) -0.010(6) 0.018(4) C79 0.064(7) 0.051(7) 0.189(15) -0.005(8) -0.031(8) 0.032(6) C80 0.061(7) 0.076(9) 0.25(2) 0.028(11) 0.012(10) 0.039(7) C81 0.068(7) 0.067(8) 0.238(19) 0.048(10) 0.027(10) 0.039(7) C82 0.073(8) 0.063(7) 0.147(12) 0.005(8) 0.004(8) 0.018(6) C83 0.047(4) 0.044(5) 0.057(5) 0.001(4) -0.001(4) 0.018(4) C84 0.044(4) 0.045(5) 0.054(5) -0.002(4) 0.001(4) 0.021(4) C85 0.069(6) 0.045(5) 0.072(6) -0.005(5) -0.004(5) 0.027(5) C86 0.072(7) 0.081(8) 0.063(6) -0.014(5) -0.003(5) 0.036(6) C87 0.070(6) 0.083(8) 0.059(6) -0.008(5) 0.001(5) 0.026(6) C88 0.059(6) 0.083(7) 0.058(6) 0.003(5) 0.010(5) 0.018(5) C89 0.055(4) 0.028(4) 0.038(4) 0.008(3) 0.009(3) 0.016(3) C90 0.053(4) 0.032(4) 0.033(4) 0.002(3) 0.003(3) 0.019(3) C91 0.053(5) 0.042(5) 0.040(4) 0.006(3) 0.002(4) 0.014(4) C92 0.069(5) 0.046(5) 0.035(4) 0.003(3) 0.001(4) 0.023(4) C93 0.064(5) 0.056(5) 0.039(4) 0.014(4) 0.012(4) 0.029(5) C94 0.051(5) 0.035(4) 0.057(5) 0.011(4) 0.009(4) 0.015(4) C95 0.059(5) 0.039(4) 0.036(4) 0.000(3) 0.002(4) 0.030(4) C96 0.056(4) 0.035(4) 0.034(4) -0.002(3) 0.008(3) 0.032(4) C97 0.060(5) 0.038(5) 0.048(5) 0.009(4) 0.009(4) 0.019(4) C98 0.065(5) 0.033(4) 0.060(5) 0.011(4) 0.014(4) 0.025(4) C99 0.087(7) 0.049(5) 0.048(5) 0.020(4) 0.015(5) 0.038(5) C100 0.073(6) 0.058(6) 0.048(5) 0.014(4) 0.003(4) 0.049(5) C101 0.084(7) 0.072(7) 0.038(4) 0.004(4) 0.000(4) 0.037(6) C102 0.071(6) 0.072(6) 0.040(4) 0.003(4) -0.003(4) 0.033(5) C103 0.081(6) 0.053(5) 0.035(4) 0.018(4) 0.008(4) 0.024(5) C104 0.172(13) 0.030(5) 0.059(6) 0.014(4) 0.013(7) 0.015(6) C105 0.079(7) 0.036(5) 0.076(7) -0.002(5) -0.006(5) 0.011(5) C106 0.111(8) 0.044(5) 0.057(6) -0.012(4) -0.026(6) 0.037(6) C107 0.048(4) 0.030(4) 0.036(4) 0.006(3) -0.001(3) 0.006(3) C108 0.044(4) 0.035(4) 0.049(4) 0.012(4) -0.009(4) 0.002(4) C109 0.047(5) 0.048(5) 0.073(6) 0.011(5) 0.000(4) 0.014(4) C110 0.047(5) 0.049(6) 0.076(6) 0.018(5) -0.001(5) 0.002(4) C111 0.056(5) 0.039(5) 0.061(5) 0.005(4) 0.001(4) -0.004(4) C112 0.063(5) 0.030(4) 0.049(5) 0.003(4) 0.003(4) 0.006(4) C113 0.060(5) 0.029(4) 0.022(3) 0.002(3) 0.001(3) 0.018(3) C114 0.043(4) 0.028(4) 0.026(3) 0.001(3) -0.005(3) 0.006(3) C115 0.054(4) 0.041(4) 0.031(4) 0.002(3) 0.003(3) 0.021(4) C116 0.052(5) 0.058(5) 0.031(4) 0.003(3) 0.004(3) 0.027(4) C117 0.075(6) 0.058(5) 0.031(4) 0.001(4) 0.001(4) 0.044(5) C118 0.058(5) 0.037(4) 0.039(4) 0.003(3) 0.001(4) 0.023(4) C119 0.108(11) 0.216(19) 0.081(9) 0.014(11) 0.002(9) 0.048(12) C120 0.100(9) 0.069(7) 0.108(9) 0.041(7) 0.043(8) 0.031(7) C121 0.176(16) 0.214(19) 0.168(16) 0.117(15) 0.100(13) 0.156(15) C122 0.067(6) 0.103(9) 0.069(7) -0.006(6) 0.000(5) 0.042(6) C123 0.049(5) 0.099(9) 0.079(7) -0.017(6) 0.000(5) 0.023(6) C124 0.053(5) 0.072(7) 0.088(7) 0.025(6) 0.022(5) 0.025(5) Li1 0.028(6) 0.035(7) 0.049(7) 0.009(6) 0.005(5) 0.002(5) Li2 0.043(7) 0.030(6) 0.045(7) -0.002(5) 0.006(6) 0.013(5) Li3 0.047(7) 0.030(6) 0.037(6) 0.002(5) 0.002(5) 0.013(5) Li4 0.033(6) 0.031(6) 0.032(6) 0.006(5) 0.007(5) 0.012(5) Li5 0.033(6) 0.025(6) 0.037(6) 0.000(5) 0.005(5) 0.012(5) Li6 0.041(6) 0.029(6) 0.023(5) 0.007(4) 0.002(5) 0.017(5) Li7 0.057(8) 0.034(7) 0.036(6) -0.004(5) -0.001(6) 0.024(6) Li8 0.061(9) 0.034(7) 0.063(9) 0.008(6) 0.005(7) 0.018(7) C125 0.058(6) 0.073(8) 0.083(8) 0.003(6) -0.012(5) 0.007(6) C126 0.078(8) 0.077(8) 0.082(8) -0.011(6) -0.005(6) 0.031(7) C127 0.087(8) 0.065(8) 0.084(8) -0.002(6) 0.004(7) 0.009(7) C128 0.063(7) 0.093(9) 0.074(7) -0.019(7) 0.006(6) -0.002(7) C129 0.080(7) 0.065(7) 0.072(7) -0.010(5) -0.013(6) 0.019(6) C130 0.063(6) 0.074(7) 0.056(6) -0.006(5) -0.014(5) 0.005(5) C131 0.092(9) 0.090(10) 0.121(11) -0.006(8) -0.012(8) 0.010(8) C132 0.066(6) 0.070(7) 0.074(7) 0.029(6) 0.017(5) 0.031(5) C133 0.058(5) 0.061(6) 0.074(6) 0.020(5) 0.015(5) 0.028(5) C134 0.070(6) 0.070(7) 0.070(6) 0.024(5) 0.035(5) 0.032(5) C135 0.091(8) 0.093(9) 0.062(6) 0.020(6) 0.019(6) 0.049(7) C136 0.077(7) 0.070(7) 0.069(7) 0.007(6) 0.010(6) 0.025(6) C137 0.076(7) 0.072(7) 0.070(7) 0.024(6) 0.025(6) 0.025(6) C138 0.048(5) 0.109(10) 0.103(9) 0.028(8) 0.012(6) 0.024(6) C139 0.116(10) 0.084(9) 0.082(8) 0.027(7) -0.022(7) 0.025(8) C140 0.078(7) 0.075(7) 0.074(7) 0.022(6) 0.017(6) 0.041(6) C141 0.30(3) 0.098(11) 0.072(9) 0.012(8) 0.032(12) 0.087(15) C142 0.43(4) 0.127(15) 0.055(8) 0.036(9) 0.025(14) 0.12(2) C143 0.153(13) 0.064(8) 0.107(11) 0.006(8) 0.020(10) 0.040(9) C144 0.105(9) 0.081(9) 0.075(8) 0.018(7) -0.017(7) 0.012(8) C145 0.183(16) 0.112(11) 0.106(11) 0.026(9) 0.041(10) 0.101(12) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 Br1 2.6994(10) . . yes Sn1 Si15 3.182(3) . . yes Sn1 N37 2.290(6) . . yes Sn1 N44 2.089(8) . . yes Sn2 Si1 3.177(2) . . yes Sn2 N2 2.306(7) . . yes Sn2 N3 2.107(6) . . yes Sn2 N4 2.273(6) . . yes Sn3 Br4 2.7121(10) . . yes Sn3 Si3 3.191(2) . . yes Sn3 N7 2.099(6) . . yes Sn3 N8 2.279(6) . . yes Sn4 Si5 3.148(2) . . yes Sn4 N13 2.260(5) . . yes Sn4 N14 2.104(6) . . yes Sn4 N15 2.241(6) . . yes Sn5 Si7 3.204(2) . . yes Sn5 N19 2.231(6) . . yes Sn5 N20 2.115(6) . . yes Sn5 N21 2.233(6) . . yes Sn6 Si9 3.170(3) . . yes Sn6 N26 2.231(8) . . yes Sn6 N27 2.129(7) . . yes Sn6 N28 2.296(7) . . yes Sn7 Si11 3.187(2) . . yes Sn7 N30 2.336(6) . . yes Sn7 N31 2.105(6) . . yes Sn7 N32 2.253(6) . . yes Sn8 Si13 3.191(4) . . yes Sn8 N41 2.270(6) . . yes Sn8 N42 2.089(8) . . yes Sn8 N43 2.297(6) . . yes Br1 Li1 2.529(12) . . yes Br2 Li1 2.535(12) . . yes Br2 Li2 2.452(13) . . yes Br2 Li5 2.536(12) . . yes Br2 Li8 2.612(16) . . yes Br3 Li3 2.535(13) . . yes Br3 Li4 2.542(12) . . yes Br3 Li6 2.513(12) . . yes Br3 Li7 2.571(15) . . yes Br4 Li4 2.542(12) . . yes Si1 N3 1.728(6) . . yes Si1 C104 1.892(11) . . yes Si1 C105 1.867(10) . . yes Si1 C106 1.856(12) . . yes Si2 N3 1.742(6) . . yes Si2 C101 1.875(11) . . yes Si2 C102 1.868(10) . . yes Si2 C103 1.871(8) . . yes Si3 N7 1.721(7) . . yes Si3 C20 1.871(11) . . yes Si3 C21 1.871(10) . . yes Si3 C22 1.875(11) . . yes Si4 N7 1.742(7) . . yes Si4 C17 1.877(8) . . yes Si4 C18 1.871(9) . . yes Si4 C19 1.869(9) . . yes Si5 N14 1.745(6) . . yes Si5 C32 1.860(9) . . yes Si5 C33 1.879(10) . . yes Si5 C34 1.873(9) . . yes Si6 N14 1.737(6) . . yes Si6 C29 1.885(11) . . yes Si6 C30 1.869(8) . . yes Si6 C31 1.882(8) . . yes Si7 N20 1.716(6) . . yes Si7 C44 1.871(10) . . yes Si7 C45 1.852(9) . . yes Si7 C46 1.876(8) . . yes Si8 N20 1.753(6) . . yes Si8 C41 1.873(9) . . yes Si8 C42 1.877(8) . . yes Si8 C43 1.857(9) . . yes Si9 N27 1.751(8) . . yes Si9 C74 1.886(12) . . yes Si9 C75 1.865(12) . . yes Si9 C76 1.836(16) . . yes Si10 N27 1.727(8) . . yes Si10 C71 1.859(11) . . yes Si10 C72 1.867(10) . . yes Si10 C73 1.850(11) . . yes Si11 N31 1.730(7) . . yes Si11 C68 1.868(9) . . yes Si11 C69 1.870(8) . . yes Si11 C70 1.874(9) . . yes Si12 N31 1.752(7) . . yes Si12 C65 1.864(8) . . yes Si12 C66 1.855(8) . . yes Si12 C67 1.874(8) . . yes Si13 N42 1.742(9) . . yes Si13 C4 1.88(3) . . yes Si13 C5 1.76(3) . . yes Si13 C6 1.90(3) . . yes Si13 C7 1.72(3) . . yes Si13 C8 2.06(3) . . yes Si13 C9 1.92(3) . . yes Si14 N42 1.756(8) . . yes Si14 C1 1.848(14) . . yes Si14 C2 1.756(17) . . yes Si14 C3 1.830(14) . . yes Si15 N44 1.736(9) . . yes Si15 C122 1.910(12) . . yes Si15 C123 1.875(11) . . yes Si15 C124 1.872(11) . . yes Si16 N44 1.735(9) . . yes Si16 C119 1.977(15) . . yes Si16 C120 1.815(14) . . yes Si16 C121 1.834(19) . . yes N1 N2 1.330(8) . . yes N1 N43 1.321(11) . . yes N1 Li2 2.019(15) . . yes N2 C107 1.372(11) . . yes N4 N5 1.366(8) . . yes N4 C113 1.365(10) . . yes N5 N6 1.330(9) . . yes N5 Li2 2.002(15) . . yes N6 C114 1.372(10) . . yes N6 Li3 2.037(13) . . yes N8 N9 1.319(8) . . yes N8 C24 1.363(10) . . yes N9 N10 1.334(8) . . yes N9 Li4 2.064(12) . . yes N10 C23 1.363(10) . . yes N10 Li3 2.056(15) . . yes N11 N12 1.321(8) . . yes N11 C60 1.368(10) . . yes N11 Li4 2.072(13) . . yes N12 N13 1.341(8) . . yes N12 Li6 2.009(13) . . yes N13 C59 1.376(10) . . yes N15 N16 1.353(7) . . yes N15 C36 1.373(8) . . yes N16 N17 1.334(8) . . yes N16 Li6 2.015(12) . . yes N17 C35 1.367(7) . . yes N17 Li5 2.029(12) . . yes N18 N19 1.347(8) . . yes N18 N24 1.330(8) . . yes N18 Li5 2.066(14) . . yes N19 C53 1.383(10) . . yes N21 N22 1.355(9) . . yes N21 C48 1.364(9) . . yes N22 N23 1.324(9) . . yes N22 Li5 2.062(13) . . yes N23 C47 1.365(10) . . yes N23 Li1 2.032(14) . . yes N24 C54 1.363(10) . . yes N24 Li6 2.061(13) . . yes N25 N26 1.357(11) . . yes N25 N38 1.325(10) . . yes N25 Li7 2.012(18) . . yes N26 C78 1.368(14) . . yes N28 N29 1.334(9) . . yes N28 C95 1.390(11) . . yes N29 N30 1.321(9) . . yes N29 Li7 2.065(13) . . yes N30 C96 1.369(10) . . yes N32 N33 1.344(8) . . yes N32 C90 1.395(10) . . yes N33 N34 1.323(8) . . yes N33 Li7 2.022(14) . . yes N34 C89 1.370(10) . . yes N34 Li8 2.016(17) . . yes N35 N36 1.323(9) . . yes N35 C84 1.380(12) . . yes N35 Li8 2.006(17) . . yes N36 N37 1.336(9) . . yes N36 Li1 2.030(14) . . yes N37 C83 1.369(10) . . yes N38 C77 1.349(13) . . yes N38 Li8 2.058(18) . . yes N39 N40 1.330(9) . . yes N39 C10 1.360(10) . . yes N39 Li3 2.046(15) . . yes N40 N41 1.342(9) . . yes N40 Li2 1.967(14) . . yes N41 C11 1.357(10) . . yes N43 C108 1.379(10) . . yes C4 C7 1.14(4) . . no C5 C8 1.39(5) . . no C10 C11 1.406(12) . . no C10 C15 1.411(11) . . no C11 C12 1.410(12) . . no C12 C13 1.378(12) . . no C13 C14 1.429(14) . . no C14 C15 1.369(13) . . no C23 C24 1.380(11) . . no C23 C28 1.413(12) . . no C24 C25 1.408(11) . . no C25 C26 1.357(12) . . no C26 C27 1.411(15) . . no C27 C28 1.349(12) . . no C35 C36 1.399(9) . . no C35 C40 1.411(9) . . no C36 C37 1.402(8) . . no C37 C38 1.374(11) . . no C38 C39 1.406(11) . . no C39 C40 1.365(11) . . no C47 C48 1.395(11) . . no C47 C52 1.400(11) . . no C48 C49 1.397(10) . . no C49 C50 1.364(11) . . no C50 C51 1.410(12) . . no C51 C52 1.381(11) . . no C53 C54 1.396(10) . . no C53 C58 1.397(13) . . no C54 C55 1.391(11) . . no C55 C56 1.359(13) . . no C56 C57 1.430(14) . . no C57 C58 1.349(14) . . no C59 C60 1.391(11) . . no C59 C64 1.397(12) . . no C60 C61 1.411(11) . . no C61 C62 1.360(12) . . no C62 C63 1.415(11) . . no C63 C64 1.355(12) . . no C77 C78 1.382(16) . . no C77 C82 1.433(17) . . no C78 C79 1.419(16) . . no C79 C80 1.44(2) . . no C80 C81 1.39(2) . . no C81 C82 1.393(19) . . no C83 C84 1.394(12) . . no C83 C88 1.412(14) . . no C84 C85 1.380(13) . . no C85 C86 1.378(16) . . no C86 C87 1.393(17) . . no C87 C88 1.386(16) . . no C89 C90 1.374(11) . . no C89 C94 1.404(11) . . no C90 C91 1.401(11) . . no C91 C92 1.368(11) . . no C92 C93 1.378(13) . . no C93 C94 1.374(12) . . no C95 C96 1.385(12) . . no C95 C100 1.413(12) . . no C96 C97 1.415(12) . . no C97 C98 1.371(11) . . no C98 C99 1.391(14) . . no C99 C100 1.367(15) . . no C1 H1C 0.9600 . . no C1 H1A 0.9600 . . no C1 H1B 0.9600 . . no C2 H2B 0.9600 . . no C2 H2A 0.9600 . . no C2 H2C 0.9600 . . no C3 H3A 0.9600 . . no C3 H3B 0.9600 . . no C3 H3C 0.9600 . . no C4 H4C 0.9600 . . no C4 H4A 0.9600 . . no C4 H4B 0.9600 . . no C4 H7B 0.6800 . . no C5 H5A 0.9600 . . no C5 H5B 0.9600 . . no C5 H5C 0.9600 . . no C6 H6B 0.9600 . . no C6 H6C 0.9600 . . no C6 H6A 0.9600 . . no C7 H7A 0.9600 . . no C7 H7B 0.9600 . . no C107 C112 1.416(11) . . no C107 C108 1.400(11) . . no C7 H7C 0.9600 . . no C108 C109 1.379(13) . . no C8 H5C 1.0700 . . no C8 H8A 0.9600 . . no C8 H8B 0.9600 . . no C8 H8C 0.9600 . . no C9 H9A 0.9600 . . no C9 H9B 0.9600 . . no C109 C110 1.350(14) . . no C9 H9C 0.9600 . . no C110 C111 1.420(14) . . no C111 C112 1.359(14) . . no C12 H12A 0.9300 . . no C113 C118 1.400(12) . . no C13 H13A 0.9300 . . no C113 C114 1.400(11) . . no C114 C115 1.400(12) . . no C14 H14A 0.9300 . . no C15 H15A 0.9300 . . no C115 C116 1.385(12) . . no C116 C117 1.422(13) . . no C117 C118 1.365(14) . . no C17 H17A 0.9600 . . no C17 H17B 0.9600 . . no C17 H17C 0.9600 . . no C18 H18A 0.9600 . . no C18 H18B 0.9600 . . no C18 H18C 0.9600 . . no C19 H19A 0.9600 . . no C19 H19B 0.9600 . . no C19 H19C 0.9600 . . no C20 H20A 0.9600 . . no C20 H20B 0.9600 . . no C20 H20C 0.9600 . . no C21 H21A 0.9600 . . no C21 H21B 0.9600 . . no C21 H21C 0.9600 . . no C22 H22A 0.9600 . . no C22 H22B 0.9600 . . no C22 H22C 0.9600 . . no C25 H25A 0.9300 . . no C26 H26A 0.9300 . . no C27 H27A 0.9300 . . no C28 H28A 0.9300 . . no C29 H29A 0.9600 . . no C29 H29B 0.9600 . . no C29 H29C 0.9600 . . no C30 H30A 0.9600 . . no C30 H30B 0.9600 . . no C30 H30C 0.9600 . . no C31 H31A 0.9600 . . no C31 H31B 0.9600 . . no C31 H31C 0.9600 . . no C32 H32A 0.9600 . . no C32 H32B 0.9600 . . no C32 H32C 0.9600 . . no C33 H33A 0.9600 . . no C33 H33B 0.9600 . . no C33 H33C 0.9600 . . no C34 H34A 0.9600 . . no C34 H34B 0.9600 . . no C34 H34C 0.9600 . . no C37 H37A 0.9300 . . no C38 H38A 0.9300 . . no C39 H39A 0.9300 . . no C40 H40A 0.9300 . . no C41 H41A 0.9600 . . no C41 H41B 0.9600 . . no C41 H41C 0.9600 . . no C42 H42A 0.9600 . . no C42 H42B 0.9600 . . no C42 H42C 0.9600 . . no C43 H43A 0.9600 . . no C43 H43B 0.9600 . . no C43 H43C 0.9600 . . no C44 H44A 0.9600 . . no C44 H44B 0.9600 . . no C44 H44C 0.9600 . . no C45 H45A 0.9600 . . no C45 H45B 0.9600 . . no C45 H45C 0.9600 . . no C46 H46A 0.9600 . . no C46 H46B 0.9600 . . no C46 H46C 0.9600 . . no C49 H49A 0.9300 . . no C50 H50A 0.9300 . . no C51 H51A 0.9300 . . no C52 H52A 0.9300 . . no C55 H55A 0.9300 . . no C56 H56A 0.9300 . . no C57 H57A 0.9300 . . no C58 H58A 0.9300 . . no C61 H61A 0.9300 . . no C62 H62A 0.9300 . . no C63 H63A 0.9300 . . no C64 H64A 0.9300 . . no C65 H65A 0.9600 . . no C65 H65B 0.9600 . . no C65 H65C 0.9600 . . no C66 H66A 0.9600 . . no C66 H66B 0.9600 . . no C66 H66C 0.9600 . . no C67 H67A 0.9600 . . no C67 H67B 0.9600 . . no C67 H67C 0.9600 . . no C68 H68A 0.9600 . . no C68 H68B 0.9600 . . no C68 H68C 0.9600 . . no C69 H69A 0.9600 . . no C69 H69B 0.9600 . . no C69 H69C 0.9600 . . no C70 H70A 0.9600 . . no C70 H70B 0.9600 . . no C70 H70C 0.9600 . . no C71 H71A 0.9600 . . no C71 H71B 0.9600 . . no C71 H71C 0.9600 . . no C72 H72A 0.9600 . . no C72 H72B 0.9600 . . no C72 H72C 0.9600 . . no C73 H73A 0.9600 . . no C73 H73B 0.9600 . . no C73 H73C 0.9600 . . no C74 H74A 0.9600 . . no C74 H74B 0.9600 . . no C74 H74C 0.9600 . . no C75 H75A 0.9600 . . no C75 H75B 0.9600 . . no C75 H75C 0.9600 . . no C76 H76A 0.9600 . . no C76 H76B 0.9600 . . no C76 H76C 0.9600 . . no C79 H79A 0.9700 . . no C79 H79B 0.9700 . . no C80 H80A 0.9300 . . no C81 H81A 0.9300 . . no C82 H82A 0.9700 . . no C82 H82B 0.9700 . . no C85 H85A 0.9300 . . no C86 H86A 0.9300 . . no C87 H87A 0.9300 . . no C88 H88A 0.9300 . . no C91 H91A 0.9300 . . no C92 H92A 0.9300 . . no C93 H93A 0.9300 . . no C94 H94A 0.9300 . . no C97 H97A 0.9300 . . no C98 H98A 0.9300 . . no C99 H99A 0.9300 . . no C100 H10A 0.9300 . . no C101 H10B 0.9600 . . no C101 H10C 0.9600 . . no C101 H10D 0.9600 . . no C102 H10E 0.9600 . . no C102 H10F 0.9600 . . no C102 H10G 0.9600 . . no C103 H10H 0.9600 . . no C103 H10I 0.9600 . . no C103 H10J 0.9600 . . no C104 H10K 0.9600 . . no C104 H10L 0.9600 . . no C104 H10M 0.9600 . . no C105 H10N 0.9600 . . no C105 H10O 0.9600 . . no C105 H10P 0.9600 . . no C106 H10Q 0.9600 . . no C106 H10R 0.9600 . . no C106 H10S 0.9600 . . no C109 H10T 0.9300 . . no C110 H11A 0.9300 . . no C111 H11B 0.9300 . . no C112 H11C 0.9300 . . no C115 H11D 0.9300 . . no C116 H11E 0.9300 . . no C117 H11F 0.9300 . . no C118 H11G 0.9300 . . no C119 H11H 0.9600 . . no C119 H11I 0.9600 . . no C119 H11J 0.9600 . . no C120 H12B 0.9600 . . no C120 H12C 0.9600 . . no C120 H12D 0.9600 . . no C121 H12E 0.9600 . . no C121 H12F 0.9600 . . no C121 H12G 0.9600 . . no C122 H12H 0.9600 . . no C122 H12I 0.9600 . . no C122 H12J 0.9600 . . no C123 H12K 0.9600 . . no C123 H12L 0.9600 . . no C123 H12M 0.9600 . . no C124 H12N 0.9600 . . no C124 H12O 0.9600 . . no C124 H12P 0.9600 . . no C125 C126 1.364(17) . . no C125 C130 1.367(17) . . no C126 C127 1.35(2) . . no C126 C131 1.508(19) . . no C127 C128 1.382(18) . . no C128 C129 1.399(18) . . no C129 C130 1.353(18) . . no C125 H12Q 0.9300 . . no C127 H12R 0.9300 . . no C128 H12S 0.9300 . . no C129 H12T 0.9300 . . no C130 H13B 0.9300 . . no C131 H13C 0.9600 . . no C131 H13D 0.9600 . . no C131 H13E 0.9600 . . no C132 C133 1.385(14) . . no C132 C137 1.394(16) . . no C133 C134 1.373(15) . . no C133 C138 1.513(16) . . no C134 C135 1.390(17) . . no C135 C136 1.377(17) . . no C136 C137 1.393(15) . . no C132 H13F 0.9300 . . no C134 H13G 0.9300 . . no C135 H13H 0.9300 . . no C136 H13I 0.9300 . . no C137 H13J 0.9300 . . no C138 H13K 0.9600 . . no C138 H13L 0.9600 . . no C138 H13M 0.9600 . . no C139 C140 1.351(17) . . no C139 C144 1.366(19) . . no C140 C141 1.344(18) . . no C140 C145 1.547(18) . . no C141 C142 1.41(2) . . no C142 C143 1.35(2) . . no C143 C144 1.39(2) . . no C139 H13N 0.9300 . . no C141 H14B 0.9300 . . no C142 H14C 0.9300 . . no C143 H14D 0.9300 . . no C144 H14E 0.9300 . . no C145 H14F 0.9600 . . no C145 H14G 0.9600 . . no C145 H14H 0.9600 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Br1 Sn1 Si15 128.74(6) . . . yes Br1 Sn1 N37 89.96(15) . . . yes Br1 Sn1 N44 102.7(2) . . . yes Si15 Sn1 N37 104.7(2) . . . yes Si15 Sn1 N44 30.3(2) . . . yes N37 Sn1 N44 91.4(3) . . . yes Si1 Sn2 N2 110.85(15) . . . yes Si1 Sn2 N3 30.40(16) . . . yes Si1 Sn2 N4 118.50(15) . . . yes N2 Sn2 N3 92.4(2) . . . yes N2 Sn2 N4 92.7(2) . . . yes N3 Sn2 N4 97.0(2) . . . yes Br4 Sn3 Si3 123.54(5) . . . yes Br4 Sn3 N7 101.54(16) . . . yes Br4 Sn3 N8 87.05(15) . . . yes Si3 Sn3 N7 29.78(18) . . . yes Si3 Sn3 N8 112.65(15) . . . yes N7 Sn3 N8 93.9(2) . . . yes Si5 Sn4 N13 116.85(16) . . . yes Si5 Sn4 N14 31.52(16) . . . yes Si5 Sn4 N15 116.74(15) . . . yes N13 Sn4 N14 96.9(2) . . . yes N13 Sn4 N15 92.8(2) . . . yes N14 Sn4 N15 95.9(2) . . . yes Si7 Sn5 N19 116.04(16) . . . yes Si7 Sn5 N20 29.50(16) . . . yes Si7 Sn5 N21 113.58(15) . . . yes N19 Sn5 N20 97.2(2) . . . yes N19 Sn5 N21 92.1(2) . . . yes N20 Sn5 N21 93.5(2) . . . yes Si9 Sn6 N26 118.2(2) . . . yes Si9 Sn6 N27 31.5(2) . . . yes Si9 Sn6 N28 115.50(17) . . . yes N26 Sn6 N27 95.5(3) . . . yes N26 Sn6 N28 90.1(3) . . . yes N27 Sn6 N28 96.3(3) . . . yes Si11 Sn7 N30 110.67(15) . . . yes Si11 Sn7 N31 30.23(17) . . . yes Si11 Sn7 N32 118.68(14) . . . yes N30 Sn7 N31 92.3(2) . . . yes N30 Sn7 N32 90.7(2) . . . yes N31 Sn7 N32 96.6(2) . . . yes Si13 Sn8 N41 117.55(16) . . . yes Si13 Sn8 N42 30.3(2) . . . yes Si13 Sn8 N43 112.6(2) . . . yes N41 Sn8 N42 97.3(3) . . . yes N41 Sn8 N43 90.5(2) . . . yes N42 Sn8 N43 92.1(3) . . . yes Sn1 Br1 Li1 92.3(3) . . . yes Li1 Br2 Li2 115.0(4) . . . yes Li1 Br2 Li5 83.7(4) . . . yes Li1 Br2 Li8 87.9(4) . . . yes Li2 Br2 Li5 106.5(4) . . . yes Li2 Br2 Li8 141.2(5) . . . yes Li5 Br2 Li8 106.9(5) . . . yes Li3 Br3 Li4 88.6(4) . . . yes Li3 Br3 Li6 107.7(4) . . . yes Li3 Br3 Li7 120.8(4) . . . yes Li4 Br3 Li6 82.0(4) . . . yes Li4 Br3 Li7 139.9(4) . . . yes Li6 Br3 Li7 110.2(4) . . . yes Sn3 Br4 Li4 88.2(3) . . . yes Sn2 Si1 C104 75.9(3) . . . yes Sn2 Si1 C105 138.0(3) . . . yes Sn2 Si1 C106 111.1(3) . . . yes N3 Si1 C104 111.8(4) . . . yes N3 Si1 C105 112.6(4) . . . yes N3 Si1 C106 111.4(4) . . . yes C104 Si1 C105 106.4(5) . . . yes C104 Si1 C106 106.0(6) . . . yes C105 Si1 C106 108.4(5) . . . yes N3 Si2 C101 110.0(4) . . . yes N3 Si2 C102 112.2(4) . . . yes N3 Si2 C103 115.0(3) . . . yes C101 Si2 C102 107.2(4) . . . yes C101 Si2 C103 106.9(4) . . . yes C102 Si2 C103 105.2(4) . . . yes Sn3 Si3 C20 115.7(3) . . . yes Sn3 Si3 C21 133.7(4) . . . yes Sn3 Si3 C22 75.6(3) . . . yes N7 Si3 C20 112.1(4) . . . yes N7 Si3 C21 112.8(4) . . . yes N7 Si3 C22 111.8(4) . . . yes C20 Si3 C21 108.5(5) . . . yes C20 Si3 C22 105.3(5) . . . yes C21 Si3 C22 105.7(5) . . . yes N7 Si4 C17 109.4(4) . . . yes N7 Si4 C18 110.9(4) . . . yes N7 Si4 C19 115.8(4) . . . yes C17 Si4 C18 109.9(4) . . . yes C17 Si4 C19 104.0(4) . . . yes C18 Si4 C19 106.5(4) . . . yes Sn4 Si5 C32 96.4(3) . . . yes Sn4 Si5 C33 81.5(3) . . . yes Sn4 Si5 C34 149.5(3) . . . yes N14 Si5 C32 110.4(3) . . . yes N14 Si5 C33 111.6(4) . . . yes N14 Si5 C34 113.3(3) . . . yes C32 Si5 C33 105.3(4) . . . yes C32 Si5 C34 108.7(4) . . . yes C33 Si5 C34 107.2(4) . . . yes N14 Si6 C29 111.9(4) . . . yes N14 Si6 C30 111.7(3) . . . yes N14 Si6 C31 113.2(3) . . . yes C29 Si6 C30 107.8(4) . . . yes C29 Si6 C31 104.6(4) . . . yes C30 Si6 C31 107.2(4) . . . yes Sn5 Si7 C44 106.4(3) . . . yes Sn5 Si7 C45 79.0(3) . . . yes Sn5 Si7 C46 143.8(3) . . . yes N20 Si7 C44 112.8(4) . . . yes N20 Si7 C45 111.6(4) . . . yes N20 Si7 C46 113.6(3) . . . yes C44 Si7 C45 105.2(4) . . . yes C44 Si7 C46 106.4(4) . . . yes C45 Si7 C46 106.6(4) . . . yes N20 Si8 C41 109.5(3) . . . yes N20 Si8 C42 112.4(3) . . . yes N20 Si8 C43 115.4(3) . . . yes C41 Si8 C42 108.1(4) . . . yes C41 Si8 C43 106.6(4) . . . yes C42 Si8 C43 104.3(4) . . . yes Sn6 Si9 C74 93.4(4) . . . yes Sn6 Si9 C75 84.5(4) . . . yes Sn6 Si9 C76 153.7(4) . . . yes N27 Si9 C74 111.9(5) . . . yes N27 Si9 C75 111.0(4) . . . yes N27 Si9 C76 115.2(5) . . . yes C74 Si9 C75 106.1(5) . . . yes C74 Si9 C76 106.1(6) . . . yes C75 Si9 C76 106.0(6) . . . yes N27 Si10 C71 115.1(4) . . . yes N27 Si10 C72 110.5(4) . . . yes N27 Si10 C73 112.5(4) . . . yes C71 Si10 C72 105.8(5) . . . yes C71 Si10 C73 104.8(5) . . . yes C72 Si10 C73 107.6(5) . . . yes Sn7 Si11 C68 115.0(3) . . . yes Sn7 Si11 C69 134.6(3) . . . yes Sn7 Si11 C70 74.6(3) . . . yes N31 Si11 C68 111.2(4) . . . yes N31 Si11 C69 112.9(4) . . . yes N31 Si11 C70 111.1(3) . . . yes C68 Si11 C69 108.2(5) . . . yes C68 Si11 C70 107.2(4) . . . yes C69 Si11 C70 105.9(4) . . . yes N31 Si12 C65 112.1(4) . . . yes N31 Si12 C66 113.9(3) . . . yes N31 Si12 C67 110.6(4) . . . yes C65 Si12 C66 105.1(4) . . . yes C65 Si12 C67 109.0(4) . . . yes C66 Si12 C67 105.8(4) . . . yes Sn8 Si13 C4 106.6(10) . . . yes Sn8 Si13 C5 80.2(11) . . . yes Sn8 Si13 C6 144.7(11) . . . yes Sn8 Si13 C7 137.3(11) . . . yes Sn8 Si13 C8 69.9(9) . . . yes Sn8 Si13 C9 110.4(10) . . . yes N42 Si13 C4 109.5(10) . . . yes N42 Si13 C5 112.9(12) . . . yes N42 Si13 C6 112.1(10) . . . yes N42 Si13 C7 119.2(12) . . . yes N42 Si13 C8 106.2(10) . . . yes N42 Si13 C9 113.1(9) . . . yes C4 Si13 C5 109.8(15) . . . yes C4 Si13 C6 100.7(15) . . . yes C4 Si13 C8 74.2(13) . . . yes C4 Si13 C9 137.1(14) . . . yes C5 Si13 C6 111.2(15) . . . yes C5 Si13 C7 125.1(16) . . . yes C5 Si13 C9 57.7(16) . . . yes C6 Si13 C7 64.1(16) . . . yes C6 Si13 C8 140.6(14) . . . yes C6 Si13 C9 58.0(15) . . . yes C7 Si13 C8 104.7(14) . . . yes C7 Si13 C9 112.3(15) . . . yes C8 Si13 C9 98.8(14) . . . yes N42 Si14 C1 114.5(5) . . . yes N42 Si14 C2 112.9(5) . . . yes N42 Si14 C3 111.8(5) . . . yes C1 Si14 C2 103.7(7) . . . yes C1 Si14 C3 106.0(6) . . . yes C2 Si14 C3 107.3(7) . . . yes Sn1 Si15 C122 127.8(4) . . . yes Sn1 Si15 C123 118.9(3) . . . yes Sn1 Si15 C124 74.9(3) . . . yes N44 Si15 C122 110.8(5) . . . yes N44 Si15 C123 111.4(4) . . . yes N44 Si15 C124 112.2(4) . . . yes C122 Si15 C123 111.3(5) . . . yes C122 Si15 C124 107.2(5) . . . yes C123 Si15 C124 103.7(5) . . . yes N44 Si16 C119 108.3(6) . . . yes N44 Si16 C120 114.8(6) . . . yes N44 Si16 C121 112.3(6) . . . yes C119 Si16 C120 106.8(7) . . . yes C119 Si16 C121 104.8(7) . . . yes C120 Si16 C121 109.3(7) . . . yes N2 N1 N43 111.0(7) . . . yes N2 N1 Li2 125.6(7) . . . yes N43 N1 Li2 122.5(6) . . . yes Sn2 N2 N1 123.6(5) . . . yes Sn2 N2 C107 126.4(5) . . . yes N1 N2 C107 107.2(7) . . . yes Sn2 N3 Si1 111.5(3) . . . yes Sn2 N3 Si2 126.7(3) . . . yes Si1 N3 Si2 121.8(3) . . . yes Sn2 N4 N5 117.5(4) . . . yes Sn2 N4 C113 132.5(5) . . . yes N5 N4 C113 108.0(6) . . . yes N4 N5 N6 110.1(6) . . . yes N4 N5 Li2 131.4(6) . . . yes N6 N5 Li2 118.4(6) . . . yes N5 N6 C114 107.4(6) . . . yes N5 N6 Li3 119.9(6) . . . yes C114 N6 Li3 132.6(6) . . . yes Sn3 N7 Si3 112.9(3) . . . yes Sn3 N7 Si4 125.5(3) . . . yes Si3 N7 Si4 121.1(3) . . . yes Sn3 N8 N9 119.6(4) . . . yes Sn3 N8 C24 132.5(5) . . . yes N9 N8 C24 107.9(6) . . . yes N8 N9 N10 111.3(5) . . . yes N8 N9 Li4 125.1(5) . . . yes N10 N9 Li4 122.6(6) . . . yes N9 N10 C23 106.2(6) . . . yes N9 N10 Li3 122.3(5) . . . yes C23 N10 Li3 129.7(6) . . . yes N12 N11 C60 107.4(6) . . . yes N12 N11 Li4 109.8(6) . . . yes C60 N11 Li4 136.4(6) . . . yes N11 N12 N13 111.0(6) . . . yes N11 N12 Li6 119.2(5) . . . yes N13 N12 Li6 125.7(5) . . . yes Sn4 N13 N12 119.1(4) . . . yes Sn4 N13 C59 125.4(5) . . . yes N12 N13 C59 107.6(5) . . . yes Sn4 N14 Si5 109.4(3) . . . yes Sn4 N14 Si6 127.1(3) . . . yes Si5 N14 Si6 123.5(4) . . . yes Sn4 N15 N16 121.6(4) . . . yes Sn4 N15 C36 128.6(4) . . . yes N16 N15 C36 108.3(5) . . . yes N15 N16 N17 109.9(5) . . . yes N15 N16 Li6 132.2(6) . . . yes N17 N16 Li6 117.4(5) . . . yes N16 N17 C35 107.7(5) . . . yes N16 N17 Li5 119.7(5) . . . yes C35 N17 Li5 128.6(6) . . . yes N19 N18 N24 110.8(6) . . . yes N19 N18 Li5 129.0(6) . . . yes N24 N18 Li5 118.5(5) . . . yes Sn5 N19 N18 128.3(5) . . . yes Sn5 N19 C53 123.3(5) . . . yes N18 N19 C53 107.7(6) . . . yes Sn5 N20 Si7 113.1(3) . . . yes Sn5 N20 Si8 124.4(3) . . . yes Si7 N20 Si8 122.4(4) . . . yes Sn5 N21 N22 124.0(4) . . . yes Sn5 N21 C48 120.7(4) . . . yes N22 N21 C48 107.4(6) . . . yes N21 N22 N23 110.8(5) . . . yes N21 N22 Li5 128.0(6) . . . yes N23 N22 Li5 120.0(6) . . . yes N22 N23 C47 107.4(6) . . . yes N22 N23 Li1 115.0(6) . . . yes C47 N23 Li1 132.3(6) . . . yes N18 N24 C54 107.3(5) . . . yes N18 N24 Li6 118.2(6) . . . yes C54 N24 Li6 130.9(6) . . . yes N26 N25 N38 111.7(7) . . . yes N26 N25 Li7 129.8(6) . . . yes N38 N25 Li7 115.9(7) . . . yes Sn6 N26 N25 121.5(6) . . . yes Sn6 N26 C78 132.8(7) . . . yes N25 N26 C78 105.6(8) . . . yes Sn6 N27 Si9 109.2(4) . . . yes Sn6 N27 Si10 126.9(4) . . . yes Si9 N27 Si10 123.2(4) . . . yes Sn6 N28 N29 126.0(5) . . . yes Sn6 N28 C95 125.9(5) . . . yes N29 N28 C95 107.6(7) . . . yes N28 N29 N30 110.3(6) . . . yes N28 N29 Li7 123.3(6) . . . yes N30 N29 Li7 120.0(7) . . . yes Sn7 N30 N29 126.5(4) . . . yes Sn7 N30 C96 123.4(5) . . . yes N29 N30 C96 108.7(6) . . . yes Sn7 N31 Si11 112.0(3) . . . yes Sn7 N31 Si12 126.2(3) . . . yes Si11 N31 Si12 121.5(3) . . . yes Sn7 N32 N33 120.3(4) . . . yes Sn7 N32 C90 130.7(5) . . . yes N33 N32 C90 107.0(6) . . . yes N32 N33 N34 110.6(5) . . . yes N32 N33 Li7 127.1(6) . . . yes N34 N33 Li7 122.0(6) . . . yes N33 N34 C89 107.9(6) . . . yes N33 N34 Li8 113.1(6) . . . yes C89 N34 Li8 138.4(7) . . . yes N36 N35 C84 107.5(6) . . . yes N36 N35 Li8 120.0(7) . . . yes C84 N35 Li8 130.9(7) . . . yes N35 N36 N37 111.7(6) . . . yes N35 N36 Li1 125.4(6) . . . yes N37 N36 Li1 122.0(6) . . . yes Sn1 N37 N36 124.6(4) . . . yes Sn1 N37 C83 128.1(6) . . . yes N36 N37 C83 106.7(6) . . . yes N25 N38 C77 106.7(8) . . . yes N25 N38 Li8 116.2(8) . . . yes C77 N38 Li8 136.8(8) . . . yes N40 N39 C10 106.5(6) . . . yes N40 N39 Li3 118.9(6) . . . yes C10 N39 Li3 134.6(6) . . . yes N39 N40 N41 111.9(5) . . . yes N39 N40 Li2 119.8(6) . . . yes N41 N40 Li2 128.3(6) . . . yes Sn8 N41 N40 118.0(4) . . . yes Sn8 N41 C11 130.2(5) . . . yes N40 N41 C11 107.0(6) . . . yes Sn8 N42 Si13 112.5(4) . . . yes Sn8 N42 Si14 127.3(4) . . . yes Si13 N42 Si14 120.2(5) . . . yes Sn8 N43 N1 124.1(5) . . . yes Sn8 N43 C108 127.2(6) . . . yes N1 N43 C108 108.6(6) . . . yes Sn1 N44 Si15 112.2(4) . . . yes Sn1 N44 Si16 125.5(5) . . . yes Si15 N44 Si16 121.5(5) . . . yes Si13 C4 C7 64(2) . . . yes Si13 C5 C8 80(2) . . . yes Si13 C7 C4 80(2) . . . yes Si13 C8 C5 57.8(17) . . . yes N39 C10 C11 107.9(7) . . . yes N39 C10 C15 130.3(8) . . . yes C11 C10 C15 121.8(8) . . . no N41 C11 C10 106.7(7) . . . yes N41 C11 C12 132.6(8) . . . yes C10 C11 C12 120.7(7) . . . no C11 C12 C13 117.3(9) . . . no C12 C13 C14 121.7(8) . . . no C13 C14 C15 121.6(8) . . . no C10 C15 C14 117.0(9) . . . no N10 C23 C24 108.3(7) . . . yes N10 C23 C28 131.5(8) . . . yes C24 C23 C28 120.2(8) . . . no N8 C24 C23 106.3(7) . . . yes N8 C24 C25 132.2(7) . . . yes C23 C24 C25 121.4(7) . . . no C24 C25 C26 116.8(8) . . . no C25 C26 C27 122.5(8) . . . no C26 C27 C28 120.5(8) . . . no C23 C28 C27 118.6(9) . . . no N17 C35 C36 108.1(6) . . . yes N17 C35 C40 131.2(6) . . . yes C36 C35 C40 120.7(5) . . . no N15 C36 C35 105.8(5) . . . yes N15 C36 C37 132.2(6) . . . yes C35 C36 C37 121.9(6) . . . no C36 C37 C38 116.4(7) . . . no C37 C38 C39 121.9(7) . . . no C38 C39 C40 122.2(7) . . . no C35 C40 C39 116.9(7) . . . no N23 C47 C48 107.9(6) . . . yes N23 C47 C52 132.0(8) . . . yes C48 C47 C52 120.1(7) . . . no N21 C48 C47 106.6(6) . . . yes N21 C48 C49 131.4(7) . . . yes C47 C48 C49 122.0(7) . . . no C48 C49 C50 117.6(7) . . . no C49 C50 C51 120.9(7) . . . no C50 C51 C52 121.8(7) . . . no C47 C52 C51 117.5(8) . . . no N19 C53 C54 105.6(7) . . . yes N19 C53 C58 132.2(7) . . . yes C54 C53 C58 122.2(8) . . . no N24 C54 C53 108.6(6) . . . yes N24 C54 C55 131.3(6) . . . yes C53 C54 C55 120.2(7) . . . no C54 C55 C56 117.8(7) . . . no C55 C56 C57 121.5(9) . . . no C56 C57 C58 121.2(9) . . . no C53 C58 C57 117.1(8) . . . no N13 C59 C60 106.0(7) . . . yes N13 C59 C64 132.2(7) . . . yes C60 C59 C64 121.8(7) . . . no N11 C60 C59 108.0(7) . . . yes N11 C60 C61 131.5(7) . . . yes C59 C60 C61 120.4(7) . . . no C60 C61 C62 117.0(7) . . . no C61 C62 C63 122.0(8) . . . no C62 C63 C64 121.4(8) . . . no C59 C64 C63 117.3(7) . . . no N38 C77 C78 108.6(9) . . . yes N38 C77 C82 129.9(11) . . . yes C78 C77 C82 121.4(10) . . . no N26 C78 C77 107.3(9) . . . yes N26 C78 C79 129.9(11) . . . yes C77 C78 C79 122.7(11) . . . no C78 C79 C80 114.7(12) . . . no C79 C80 C81 122.7(13) . . . no C80 C81 C82 121.4(14) . . . no C77 C82 C81 117.0(12) . . . no N37 C83 C84 107.8(7) . . . yes N37 C83 C88 131.8(8) . . . yes C84 C83 C88 120.4(8) . . . no N35 C84 C83 106.3(7) . . . yes N35 C84 C85 130.9(8) . . . yes C83 C84 C85 122.7(9) . . . no C84 C85 C86 116.9(9) . . . no C85 C86 C87 121.4(10) . . . no C86 C87 C88 122.4(11) . . . no C83 C88 C87 116.2(10) . . . no N34 C89 C90 108.0(7) . . . yes N34 C89 C94 131.6(7) . . . yes C90 C89 C94 120.4(7) . . . no N32 C90 C89 106.4(7) . . . yes N32 C90 C91 131.2(7) . . . yes C89 C90 C91 122.3(7) . . . no C90 C91 C92 116.3(8) . . . no C91 C92 C93 122.0(8) . . . no C92 C93 C94 122.1(8) . . . no C89 C94 C93 116.9(8) . . . no N28 C95 C96 106.4(7) . . . yes N28 C95 C100 131.9(8) . . . yes C96 C95 C100 121.6(8) . . . no N30 C96 C95 107.0(7) . . . yes N30 C96 C97 131.5(7) . . . yes C95 C96 C97 121.4(7) . . . no C96 C97 C98 115.9(8) . . . no C97 C98 C99 122.4(9) . . . no C98 C99 C100 122.7(8) . . . no C95 C100 C99 115.9(8) . . . no Si14 C1 H1C 109.00 . . . no H1A C1 H1B 110.00 . . . no H1A C1 H1C 109.00 . . . no H1B C1 H1C 110.00 . . . no Si14 C1 H1A 109.00 . . . no Si14 C1 H1B 110.00 . . . no Si14 C2 H2A 109.00 . . . no H2A C2 H2C 110.00 . . . no H2B C2 H2C 110.00 . . . no Si14 C2 H2B 109.00 . . . no Si14 C2 H2C 110.00 . . . no H2A C2 H2B 109.00 . . . no Si14 C3 H3A 110.00 . . . no Si14 C3 H3B 110.00 . . . no Si14 C3 H3C 109.00 . . . no H3B C3 H3C 109.00 . . . no H3A C3 H3B 109.00 . . . no H3A C3 H3C 109.00 . . . no H4A C4 H4C 109.00 . . . no H4B C4 H7B 126.00 . . . no H4B C4 H4C 109.00 . . . no H4A C4 H4B 109.00 . . . no Si13 C4 H4A 109.00 . . . no Si13 C4 H4B 110.00 . . . no Si13 C4 H4C 109.00 . . . no Si13 C4 H7B 112.00 . . . no C7 C4 H4A 72.00 . . . no C7 C4 H4B 173.00 . . . no C7 C4 H4C 77.00 . . . no C7 C4 H7B 57.00 . . . no H4C C4 H7B 87.00 . . . no H5A C5 H5C 110.00 . . . no H5A C5 H8A 119.00 . . . no H5B C5 H8A 99.00 . . . no H5B C5 H5C 109.00 . . . no Si13 C5 H5A 109.00 . . . no Si13 C5 H5B 109.00 . . . no Si13 C5 H5C 110.00 . . . no Si13 C5 H8A 110.00 . . . no C8 C5 H5A 159.00 . . . no C8 C5 H5B 83.00 . . . no C8 C5 H5C 50.00 . . . no H5A C5 H5B 109.00 . . . no Si13 C6 H6C 109.00 . . . no H6A C6 H6B 109.00 . . . no H6A C6 H6C 110.00 . . . no H6B C6 H6C 110.00 . . . no Si13 C6 H6A 109.00 . . . no Si13 C6 H6B 109.00 . . . no H4A C7 H7A 95.00 . . . no N2 C107 C108 107.7(7) . . . yes N2 C107 C112 130.8(8) . . . yes C108 C107 C112 121.5(8) . . . no H4A C7 H4C 76.00 . . . no Si13 C7 H4A 106.00 . . . no Si13 C7 H4C 103.00 . . . no Si13 C7 H7A 109.00 . . . no Si13 C7 H7B 110.00 . . . no Si13 C7 H7C 110.00 . . . no C4 C7 H4A 47.00 . . . no C4 C7 H4C 45.00 . . . no C4 C7 H7A 141.00 . . . no C4 C7 H7C 102.00 . . . no H7A C7 H7C 109.00 . . . no H4A C7 H7C 126.00 . . . no H4C C7 H7A 148.00 . . . no H4C C7 H7B 58.00 . . . no H4C C7 H7C 58.00 . . . no H7A C7 H7B 109.00 . . . no H7B C7 H7C 109.00 . . . no N43 C108 C107 105.5(7) . . . yes Si13 C8 H5C 87.00 . . . no Si13 C8 H8A 109.00 . . . no Si13 C8 H8B 110.00 . . . no Si13 C8 H8C 109.00 . . . no C5 C8 H8A 65.00 . . . no C5 C8 H8B 92.00 . . . no C5 C8 H8C 159.00 . . . no H5C C8 H8B 112.00 . . . no H5C C8 H8C 126.00 . . . no H8A C8 H8B 110.00 . . . no H8A C8 H8C 110.00 . . . no H8B C8 H8C 109.00 . . . no N43 C108 C109 134.1(8) . . . yes C107 C108 C109 120.4(8) . . . no Si13 C9 H9C 109.00 . . . no Si13 C9 H9A 109.00 . . . no Si13 C9 H9B 109.00 . . . no H9B C9 H9C 109.00 . . . no C108 C109 C110 118.8(9) . . . no H9A C9 H9B 109.00 . . . no H9A C9 H9C 110.00 . . . no C109 C110 C111 121.1(10) . . . no C110 C111 C112 122.0(9) . . . no C107 C112 C111 116.2(8) . . . no C11 C12 H12A 121.00 . . . no C13 C12 H12A 121.00 . . . no C14 C13 H13A 119.00 . . . no C12 C13 H13A 119.00 . . . no N4 C113 C114 106.2(7) . . . yes N4 C113 C118 132.5(7) . . . yes C114 C113 C118 121.3(8) . . . no N6 C114 C113 108.2(7) . . . yes N6 C114 C115 129.7(7) . . . yes C113 C114 C115 122.1(7) . . . no C13 C14 H14A 119.00 . . . no C15 C14 H14A 119.00 . . . no C114 C115 C116 116.7(7) . . . no C10 C15 H15A 121.00 . . . no C14 C15 H15A 122.00 . . . no C115 C116 C117 120.4(9) . . . no C116 C117 C118 123.2(9) . . . no Si4 C17 H17C 109.00 . . . no Si4 C17 H17A 109.00 . . . no Si4 C17 H17B 109.00 . . . no H17B C17 H17C 109.00 . . . no H17A C17 H17B 109.00 . . . no H17A C17 H17C 110.00 . . . no H18B C18 H18C 109.00 . . . no Si4 C18 H18A 110.00 . . . no Si4 C18 H18B 110.00 . . . no Si4 C18 H18C 109.00 . . . no H18A C18 H18B 109.00 . . . no H18A C18 H18C 109.00 . . . no C113 C118 C117 116.4(8) . . . no Si4 C19 H19B 110.00 . . . no Si4 C19 H19C 109.00 . . . no H19A C19 H19B 109.00 . . . no H19A C19 H19C 110.00 . . . no H19B C19 H19C 109.00 . . . no Si4 C19 H19A 109.00 . . . no Si3 C20 H20A 109.00 . . . no Si3 C20 H20B 109.00 . . . no H20A C20 H20B 110.00 . . . no H20A C20 H20C 110.00 . . . no H20B C20 H20C 109.00 . . . no Si3 C20 H20C 110.00 . . . no Si3 C21 H21B 109.00 . . . no Si3 C21 H21C 109.00 . . . no Si3 C21 H21A 109.00 . . . no H21A C21 H21C 109.00 . . . no H21B C21 H21C 109.00 . . . no H21A C21 H21B 110.00 . . . no Si3 C22 H22C 109.00 . . . no H22A C22 H22B 110.00 . . . no Si3 C22 H22A 109.00 . . . no Si3 C22 H22B 110.00 . . . no H22B C22 H22C 109.00 . . . no H22A C22 H22C 109.00 . . . no C24 C25 H25A 122.00 . . . no C26 C25 H25A 122.00 . . . no C27 C26 H26A 119.00 . . . no C25 C26 H26A 119.00 . . . no C26 C27 H27A 120.00 . . . no C28 C27 H27A 120.00 . . . no C27 C28 H28A 121.00 . . . no C23 C28 H28A 121.00 . . . no Si6 C29 H29A 109.00 . . . no Si6 C29 H29B 109.00 . . . no Si6 C29 H29C 110.00 . . . no H29A C29 H29B 109.00 . . . no H29A C29 H29C 109.00 . . . no H29B C29 H29C 109.00 . . . no Si6 C30 H30A 110.00 . . . no Si6 C30 H30B 109.00 . . . no Si6 C30 H30C 109.00 . . . no H30A C30 H30B 110.00 . . . no H30A C30 H30C 109.00 . . . no H30B C30 H30C 109.00 . . . no Si6 C31 H31A 109.00 . . . no Si6 C31 H31B 109.00 . . . no Si6 C31 H31C 109.00 . . . no H31B C31 H31C 110.00 . . . no H31A C31 H31B 110.00 . . . no H31A C31 H31C 109.00 . . . no H32A C32 H32B 110.00 . . . no Si5 C32 H32A 109.00 . . . no Si5 C32 H32B 109.00 . . . no Si5 C32 H32C 110.00 . . . no H32A C32 H32C 109.00 . . . no H32B C32 H32C 109.00 . . . no H33B C33 H33C 109.00 . . . no Si5 C33 H33A 109.00 . . . no Si5 C33 H33B 110.00 . . . no Si5 C33 H33C 110.00 . . . no H33A C33 H33B 109.00 . . . no H33A C33 H33C 109.00 . . . no Si5 C34 H34A 109.00 . . . no Si5 C34 H34B 109.00 . . . no Si5 C34 H34C 109.00 . . . no H34A C34 H34B 110.00 . . . no H34A C34 H34C 109.00 . . . no H34B C34 H34C 110.00 . . . no C36 C37 H37A 122.00 . . . no C38 C37 H37A 122.00 . . . no C37 C38 H38A 119.00 . . . no C39 C38 H38A 119.00 . . . no C38 C39 H39A 119.00 . . . no C40 C39 H39A 119.00 . . . no C35 C40 H40A 121.00 . . . no C39 C40 H40A 122.00 . . . no Si8 C41 H41A 110.00 . . . no Si8 C41 H41B 109.00 . . . no H41A C41 H41B 109.00 . . . no H41A C41 H41C 110.00 . . . no Si8 C41 H41C 110.00 . . . no H41B C41 H41C 109.00 . . . no Si8 C42 H42B 110.00 . . . no Si8 C42 H42C 109.00 . . . no Si8 C42 H42A 109.00 . . . no H42A C42 H42C 109.00 . . . no H42B C42 H42C 109.00 . . . no H42A C42 H42B 110.00 . . . no H43B C43 H43C 109.00 . . . no H43A C43 H43C 109.00 . . . no Si8 C43 H43A 110.00 . . . no Si8 C43 H43B 110.00 . . . no Si8 C43 H43C 110.00 . . . no H43A C43 H43B 109.00 . . . no Si7 C44 H44C 109.00 . . . no H44A C44 H44B 110.00 . . . no H44A C44 H44C 110.00 . . . no H44B C44 H44C 109.00 . . . no Si7 C44 H44A 109.00 . . . no Si7 C44 H44B 109.00 . . . no Si7 C45 H45B 109.00 . . . no Si7 C45 H45A 109.00 . . . no H45A C45 H45C 110.00 . . . no Si7 C45 H45C 109.00 . . . no H45A C45 H45B 110.00 . . . no H45B C45 H45C 109.00 . . . no Si7 C46 H46B 109.00 . . . no Si7 C46 H46C 110.00 . . . no H46A C46 H46C 109.00 . . . no H46B C46 H46C 109.00 . . . no H46A C46 H46B 110.00 . . . no Si7 C46 H46A 109.00 . . . no C50 C49 H49A 121.00 . . . no C48 C49 H49A 121.00 . . . no C51 C50 H50A 120.00 . . . no C49 C50 H50A 119.00 . . . no C50 C51 H51A 119.00 . . . no C52 C51 H51A 119.00 . . . no C47 C52 H52A 121.00 . . . no C51 C52 H52A 121.00 . . . no C56 C55 H55A 121.00 . . . no C54 C55 H55A 121.00 . . . no C55 C56 H56A 119.00 . . . no C57 C56 H56A 119.00 . . . no C58 C57 H57A 119.00 . . . no C56 C57 H57A 119.00 . . . no C53 C58 H58A 121.00 . . . no C57 C58 H58A 121.00 . . . no C60 C61 H61A 121.00 . . . no C62 C61 H61A 121.00 . . . no C63 C62 H62A 119.00 . . . no C61 C62 H62A 119.00 . . . no C62 C63 H63A 119.00 . . . no C64 C63 H63A 119.00 . . . no C63 C64 H64A 121.00 . . . no C59 C64 H64A 121.00 . . . no Si12 C65 H65C 109.00 . . . no H65A C65 H65B 110.00 . . . no H65A C65 H65C 109.00 . . . no H65B C65 H65C 110.00 . . . no Si12 C65 H65A 109.00 . . . no Si12 C65 H65B 109.00 . . . no Si12 C66 H66A 109.00 . . . no Si12 C66 H66C 109.00 . . . no H66A C66 H66B 110.00 . . . no Si12 C66 H66B 109.00 . . . no H66B C66 H66C 109.00 . . . no H66A C66 H66C 110.00 . . . no Si12 C67 H67B 110.00 . . . no Si12 C67 H67A 110.00 . . . no H67A C67 H67B 109.00 . . . no H67A C67 H67C 109.00 . . . no Si12 C67 H67C 110.00 . . . no H67B C67 H67C 109.00 . . . no H68A C68 H68C 109.00 . . . no H68B C68 H68C 109.00 . . . no Si11 C68 H68A 109.00 . . . no Si11 C68 H68B 109.00 . . . no Si11 C68 H68C 109.00 . . . no H68A C68 H68B 110.00 . . . no Si11 C69 H69A 109.00 . . . no Si11 C69 H69B 110.00 . . . no Si11 C69 H69C 109.00 . . . no H69A C69 H69B 110.00 . . . no H69A C69 H69C 109.00 . . . no H69B C69 H69C 110.00 . . . no Si11 C70 H70A 109.00 . . . no Si11 C70 H70B 109.00 . . . no Si11 C70 H70C 110.00 . . . no H70A C70 H70B 109.00 . . . no H70A C70 H70C 110.00 . . . no H70B C70 H70C 110.00 . . . no Si10 C71 H71A 109.00 . . . no Si10 C71 H71B 109.00 . . . no Si10 C71 H71C 109.00 . . . no H71B C71 H71C 109.00 . . . no H71A C71 H71B 110.00 . . . no H71A C71 H71C 110.00 . . . no H72A C72 H72B 109.00 . . . no Si10 C72 H72A 110.00 . . . no Si10 C72 H72B 109.00 . . . no Si10 C72 H72C 109.00 . . . no H72A C72 H72C 110.00 . . . no H72B C72 H72C 109.00 . . . no H73B C73 H73C 109.00 . . . no Si10 C73 H73A 109.00 . . . no Si10 C73 H73B 110.00 . . . no Si10 C73 H73C 109.00 . . . no H73A C73 H73B 110.00 . . . no H73A C73 H73C 109.00 . . . no Si9 C74 H74A 110.00 . . . no Si9 C74 H74B 109.00 . . . no Si9 C74 H74C 110.00 . . . no H74A C74 H74B 109.00 . . . no H74A C74 H74C 110.00 . . . no H74B C74 H74C 109.00 . . . no Si9 C75 H75A 110.00 . . . no Si9 C75 H75B 109.00 . . . no Si9 C75 H75C 109.00 . . . no H75A C75 H75B 109.00 . . . no H75A C75 H75C 109.00 . . . no H75B C75 H75C 109.00 . . . no Si9 C76 H76A 110.00 . . . no Si9 C76 H76B 110.00 . . . no Si9 C76 H76C 110.00 . . . no H76A C76 H76B 110.00 . . . no H76B C76 H76C 109.00 . . . no H76A C76 H76C 109.00 . . . no H79A C79 H79B 108.00 . . . no C80 C79 H79B 109.00 . . . no C78 C79 H79A 109.00 . . . no C78 C79 H79B 109.00 . . . no C80 C79 H79A 109.00 . . . no C81 C80 H80A 119.00 . . . no C79 C80 H80A 119.00 . . . no C80 C81 H81A 119.00 . . . no C82 C81 H81A 119.00 . . . no H82A C82 H82B 107.00 . . . no C81 C82 H82B 108.00 . . . no C77 C82 H82A 108.00 . . . no C77 C82 H82B 108.00 . . . no C81 C82 H82A 108.00 . . . no C86 C85 H85A 122.00 . . . no C84 C85 H85A 122.00 . . . no C87 C86 H86A 119.00 . . . no C85 C86 H86A 119.00 . . . no C88 C87 H87A 119.00 . . . no C86 C87 H87A 119.00 . . . no C83 C88 H88A 122.00 . . . no C87 C88 H88A 122.00 . . . no C90 C91 H91A 122.00 . . . no C92 C91 H91A 122.00 . . . no C93 C92 H92A 119.00 . . . no C91 C92 H92A 119.00 . . . no C92 C93 H93A 119.00 . . . no C94 C93 H93A 119.00 . . . no C93 C94 H94A 122.00 . . . no C89 C94 H94A 122.00 . . . no C96 C97 H97A 122.00 . . . no C98 C97 H97A 122.00 . . . no C97 C98 H98A 119.00 . . . no C99 C98 H98A 119.00 . . . no C98 C99 H99A 119.00 . . . no C100 C99 H99A 119.00 . . . no C95 C100 H10A 122.00 . . . no C99 C100 H10A 122.00 . . . no Si2 C101 H10B 109.00 . . . no Si2 C101 H10C 109.00 . . . no Si2 C101 H10D 109.00 . . . no H10B C101 H10C 110.00 . . . no H10B C101 H10D 109.00 . . . no H10C C101 H10D 109.00 . . . no Si2 C102 H10E 110.00 . . . no Si2 C102 H10F 109.00 . . . no H10E C102 H10F 109.00 . . . no H10E C102 H10G 109.00 . . . no H10F C102 H10G 109.00 . . . no Si2 C102 H10G 110.00 . . . no Si2 C103 H10H 110.00 . . . no Si2 C103 H10I 110.00 . . . no H10H C103 H10I 109.00 . . . no H10H C103 H10J 109.00 . . . no Si2 C103 H10J 110.00 . . . no H10I C103 H10J 109.00 . . . no Si1 C104 H10L 109.00 . . . no Si1 C104 H10M 109.00 . . . no Si1 C104 H10K 109.00 . . . no H10K C104 H10M 110.00 . . . no H10L C104 H10M 110.00 . . . no H10K C104 H10L 109.00 . . . no H10O C105 H10P 109.00 . . . no Si1 C105 H10P 109.00 . . . no Si1 C105 H10N 109.00 . . . no Si1 C105 H10O 109.00 . . . no H10N C105 H10O 110.00 . . . no H10N C105 H10P 110.00 . . . no Si1 C106 H10Q 109.00 . . . no Si1 C106 H10S 109.00 . . . no H10Q C106 H10R 109.00 . . . no Si1 C106 H10R 109.00 . . . no H10R C106 H10S 110.00 . . . no H10Q C106 H10S 110.00 . . . no C108 C109 H10T 121.00 . . . no C110 C109 H10T 121.00 . . . no C109 C110 H11A 119.00 . . . no C111 C110 H11A 119.00 . . . no C110 C111 H11B 119.00 . . . no C112 C111 H11B 119.00 . . . no C107 C112 H11C 122.00 . . . no C111 C112 H11C 122.00 . . . no C114 C115 H11D 122.00 . . . no C116 C115 H11D 122.00 . . . no C115 C116 H11E 120.00 . . . no C117 C116 H11E 120.00 . . . no C116 C117 H11F 118.00 . . . no C118 C117 H11F 118.00 . . . no C113 C118 H11G 122.00 . . . no C117 C118 H11G 122.00 . . . no Si16 C119 H11H 109.00 . . . no Si16 C119 H11I 109.00 . . . no Si16 C119 H11J 110.00 . . . no H11H C119 H11I 109.00 . . . no H11H C119 H11J 110.00 . . . no H11I C119 H11J 109.00 . . . no H12B C120 H12D 110.00 . . . no Si16 C120 H12B 109.00 . . . no Si16 C120 H12C 109.00 . . . no Si16 C120 H12D 109.00 . . . no H12B C120 H12C 110.00 . . . no H12C C120 H12D 109.00 . . . no H12F C121 H12G 110.00 . . . no Si16 C121 H12E 109.00 . . . no Si16 C121 H12F 109.00 . . . no Si16 C121 H12G 109.00 . . . no H12E C121 H12F 110.00 . . . no H12E C121 H12G 109.00 . . . no Si15 C122 H12I 110.00 . . . no Si15 C122 H12H 109.00 . . . no Si15 C122 H12J 109.00 . . . no H12H C122 H12I 109.00 . . . no H12H C122 H12J 109.00 . . . no H12I C122 H12J 110.00 . . . no Si15 C123 H12K 110.00 . . . no Si15 C123 H12L 109.00 . . . no Si15 C123 H12M 109.00 . . . no H12K C123 H12L 110.00 . . . no H12K C123 H12M 110.00 . . . no H12L C123 H12M 109.00 . . . no Si15 C124 H12N 109.00 . . . no Si15 C124 H12O 110.00 . . . no Si15 C124 H12P 110.00 . . . no H12N C124 H12O 109.00 . . . no H12N C124 H12P 109.00 . . . no H12O C124 H12P 110.00 . . . no C126 C125 C130 122.1(12) . . . no C125 C126 C127 120.2(12) . . . no C127 C126 C131 119.3(11) . . . no C125 C126 C131 120.5(12) . . . no C126 C127 C128 119.1(11) . . . no C127 C128 C129 119.9(12) . . . no C128 C129 C130 120.3(11) . . . no C125 C130 C129 118.5(11) . . . no C126 C125 H12Q 119.00 . . . no C130 C125 H12Q 119.00 . . . no C128 C127 H12R 120.00 . . . no C126 C127 H12R 121.00 . . . no C127 C128 H12S 120.00 . . . no C129 C128 H12S 120.00 . . . no C128 C129 H12T 120.00 . . . no C130 C129 H12T 120.00 . . . no C129 C130 H13B 121.00 . . . no C125 C130 H13B 121.00 . . . no H13C C131 H13D 110.00 . . . no H13C C131 H13E 109.00 . . . no H13D C131 H13E 109.00 . . . no C126 C131 H13E 110.00 . . . no C126 C131 H13D 109.00 . . . no C126 C131 H13C 110.00 . . . no C133 C132 C137 120.6(10) . . . no C132 C133 C134 117.9(10) . . . no C132 C133 C138 120.6(10) . . . no C134 C133 C138 121.5(10) . . . no C133 C134 C135 122.5(10) . . . no C134 C135 C136 119.4(10) . . . no C135 C136 C137 119.1(11) . . . no C132 C137 C136 120.4(11) . . . no C133 C132 H13F 120.00 . . . no C137 C132 H13F 120.00 . . . no C135 C134 H13G 119.00 . . . no C133 C134 H13G 119.00 . . . no C136 C135 H13H 120.00 . . . no C134 C135 H13H 120.00 . . . no C135 C136 H13I 121.00 . . . no C137 C136 H13I 120.00 . . . no C136 C137 H13J 120.00 . . . no C132 C137 H13J 120.00 . . . no C133 C138 H13M 109.00 . . . no H13K C138 H13L 110.00 . . . no H13K C138 H13M 110.00 . . . no H13L C138 H13M 109.00 . . . no C133 C138 H13K 110.00 . . . no C133 C138 H13L 109.00 . . . no C140 C139 C144 122.0(12) . . . no C141 C140 C145 119.1(11) . . . no C139 C140 C145 120.5(11) . . . no C139 C140 C141 120.2(12) . . . no C140 C141 C142 119.4(13) . . . no C141 C142 C143 119.4(14) . . . no C142 C143 C144 120.6(14) . . . no C139 C144 C143 117.7(13) . . . no C140 C139 H13N 119.00 . . . no C144 C139 H13N 119.00 . . . no C140 C141 H14B 120.00 . . . no C142 C141 H14B 120.00 . . . no C143 C142 H14C 120.00 . . . no C141 C142 H14C 120.00 . . . no C142 C143 H14D 120.00 . . . no C144 C143 H14D 120.00 . . . no C139 C144 H14E 121.00 . . . no C143 C144 H14E 121.00 . . . no H14F C145 H14H 110.00 . . . no H14G C145 H14H 110.00 . . . no C140 C145 H14F 109.00 . . . no C140 C145 H14G 109.00 . . . no C140 C145 H14H 109.00 . . . no H14F C145 H14G 110.00 . . . no Br1 Li1 Br2 129.4(5) . . . yes Br1 Li1 N23 104.7(5) . . . yes Br2 Li1 N36 100.7(5) . . . yes Br1 Li1 N36 97.6(5) . . . yes Br2 Li1 N23 107.9(5) . . . yes N23 Li1 N36 117.0(7) . . . yes N1 Li2 N5 102.4(6) . . . yes Br2 Li2 N1 107.9(6) . . . yes Br2 Li2 N5 108.2(6) . . . yes Br2 Li2 N40 126.2(6) . . . yes N1 Li2 N40 101.6(7) . . . yes N5 Li2 N40 108.0(7) . . . yes Br3 Li3 N6 116.6(6) . . . yes Br3 Li3 N10 102.5(5) . . . yes Br3 Li3 N39 103.7(6) . . . yes N6 Li3 N10 111.8(7) . . . yes N6 Li3 N39 106.9(6) . . . yes N10 Li3 N39 115.5(6) . . . yes N9 Li4 N11 126.5(6) . . . yes Br3 Li4 N9 101.8(5) . . . yes Br3 Li4 Br4 125.6(5) . . . yes Br4 Li4 N11 103.2(5) . . . yes Br3 Li4 N11 107.1(5) . . . yes Br4 Li4 N9 94.8(5) . . . yes Br2 Li5 N18 132.2(5) . . . yes Br2 Li5 N17 105.2(5) . . . yes Br2 Li5 N22 102.8(5) . . . yes N17 Li5 N18 100.4(6) . . . yes N17 Li5 N22 115.3(6) . . . yes N18 Li5 N22 101.7(6) . . . yes Br3 Li6 N12 100.9(5) . . . yes Br3 Li6 N16 125.8(6) . . . yes Br3 Li6 N24 115.7(5) . . . yes N16 Li6 N24 99.0(5) . . . yes N12 Li6 N16 103.7(5) . . . yes N12 Li6 N24 111.1(6) . . . yes N25 Li7 N33 108.4(7) . . . yes Br3 Li7 N25 142.2(7) . . . yes Br3 Li7 N29 98.1(6) . . . yes Br3 Li7 N33 102.4(6) . . . yes N25 Li7 N29 96.9(7) . . . yes N29 Li7 N33 101.5(6) . . . yes Br2 Li8 N34 114.6(8) . . . yes Br2 Li8 N35 102.2(6) . . . yes Br2 Li8 N38 101.6(6) . . . yes N34 Li8 N35 117.4(8) . . . yes N34 Li8 N38 104.3(7) . . . yes N35 Li8 N38 116.0(9) . . . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Si15 Sn1 Br1 Li1 131.6(3) . . . . no N37 Sn1 Br1 Li1 22.6(3) . . . . no N44 Sn1 Br1 Li1 114.0(4) . . . . no N44 Sn1 N37 C83 59.6(7) . . . . no N44 Sn1 Si15 C123 88.1(6) . . . . no Br1 Sn1 Si15 C124 149.9(3) . . . . no N37 Sn1 Si15 C124 -108.0(4) . . . . no N44 Sn1 Si15 C124 -174.4(6) . . . . no N37 Sn1 N44 Si16 72.8(5) . . . . no N44 Sn1 Si15 C122 -74.1(6) . . . . no Br1 Sn1 Si15 C123 52.4(4) . . . . no N37 Sn1 Si15 C123 154.5(4) . . . . no Br1 Sn1 Si15 N44 -35.7(4) . . . . no N37 Sn1 Si15 N44 66.4(5) . . . . no Br1 Sn1 Si15 C122 -109.8(4) . . . . no N37 Sn1 Si15 C122 -7.7(5) . . . . no Br1 Sn1 N37 N36 -7.1(6) . . . . no Si15 Sn1 N37 N36 -137.4(6) . . . . no N44 Sn1 N37 N36 -109.9(6) . . . . no Si15 Sn1 N37 C83 32.0(7) . . . . no N37 Sn1 N44 Si15 -117.6(4) . . . . no Br1 Sn1 N44 Si16 -17.5(5) . . . . no Si15 Sn1 N44 Si16 -169.7(9) . . . . no Br1 Sn1 N37 C83 162.3(7) . . . . no Br1 Sn1 N44 Si15 152.2(3) . . . . no N2 Sn2 Si1 C105 -5.1(5) . . . . no N4 Sn2 N3 Si2 -41.7(5) . . . . no N4 Sn2 Si1 C104 150.6(5) . . . . no N4 Sn2 Si1 C105 -110.4(5) . . . . no N2 Sn2 Si1 C106 154.0(4) . . . . no N2 Sn2 N3 Si2 51.3(5) . . . . no N3 Sn2 Si1 C104 -159.9(7) . . . . no N4 Sn2 Si1 N3 -49.5(5) . . . . no Si1 Sn2 N4 N5 159.7(4) . . . . no N3 Sn2 Si1 C105 -60.9(7) . . . . no N2 Sn2 N3 Si1 -129.3(4) . . . . no N4 Sn2 N3 Si1 137.7(4) . . . . no Si1 Sn2 N3 Si2 -179.4(9) . . . . no N2 Sn2 Si1 C104 -104.1(5) . . . . no N3 Sn2 Si1 C106 98.1(6) . . . . no N4 Sn2 Si1 C106 48.6(4) . . . . no N3 Sn2 N4 C113 -61.6(6) . . . . no N2 Sn2 N4 N5 44.2(4) . . . . no N3 Sn2 N4 N5 136.9(5) . . . . no Si1 Sn2 N4 C113 -38.8(6) . . . . no N2 Sn2 N4 C113 -154.3(5) . . . . no N2 Sn2 Si1 N3 55.8(5) . . . . no N4 Sn2 N2 N1 -41.8(5) . . . . no Si1 Sn2 N2 C107 37.9(6) . . . . no N4 Sn2 N2 C107 159.9(6) . . . . no N3 Sn2 N2 N1 -138.9(5) . . . . no N3 Sn2 N2 C107 62.7(6) . . . . no Si1 Sn2 N2 N1 -163.7(5) . . . . no N8 Sn3 Si3 C22 -139.1(4) . . . . no Br4 Sn3 Si3 C22 118.8(3) . . . . no N8 Sn3 Si3 C21 122.8(6) . . . . no N7 Sn3 Si3 C22 166.3(5) . . . . no Si3 Sn3 N7 Si4 -172.3(6) . . . . no N8 Sn3 Br4 Li4 40.2(3) . . . . no Br4 Sn3 N7 Si4 -31.2(4) . . . . no Si3 Sn3 N8 C24 15.0(7) . . . . no Si3 Sn3 Br4 Li4 155.6(3) . . . . no Br4 Sn3 N8 N9 -38.7(5) . . . . no Br4 Sn3 Si3 N7 -47.5(3) . . . . no N8 Sn3 Si3 N7 54.6(4) . . . . no N8 Sn3 N7 Si4 56.6(4) . . . . no Br4 Sn3 N8 C24 140.3(7) . . . . no N8 Sn3 Si3 C20 -38.8(5) . . . . no N7 Sn3 Si3 C21 68.2(6) . . . . no N7 Sn3 N8 C24 39.0(7) . . . . no Br4 Sn3 N7 Si3 141.1(3) . . . . no N8 Sn3 N7 Si3 -131.1(3) . . . . no Si3 Sn3 N8 N9 -164.0(5) . . . . no N7 Sn3 N8 N9 -140.0(5) . . . . no Br4 Sn3 Si3 C20 -140.9(4) . . . . no N7 Sn3 Si3 C20 -93.3(5) . . . . no Br4 Sn3 Si3 C21 20.7(5) . . . . no N7 Sn3 Br4 Li4 133.6(3) . . . . no Si5 Sn4 N13 C59 -38.4(6) . . . . no N14 Sn4 N13 C59 -64.1(6) . . . . no N13 Sn4 N14 Si5 132.4(3) . . . . no N14 Sn4 N13 N12 150.9(5) . . . . no N15 Sn4 N13 N12 54.6(5) . . . . no N15 Sn4 N14 Si6 48.8(4) . . . . no N13 Sn4 N15 N16 -38.2(5) . . . . no N15 Sn4 Si5 C34 22.1(6) . . . . no N14 Sn4 Si5 C34 -31.0(7) . . . . no Si5 Sn4 N15 C36 35.8(7) . . . . no N13 Sn4 N15 C36 157.8(6) . . . . no Si5 Sn4 N13 N12 176.5(4) . . . . no N13 Sn4 Si5 N14 -55.3(4) . . . . no N15 Sn4 Si5 N14 53.1(4) . . . . no N13 Sn4 Si5 C32 59.4(3) . . . . no N13 Sn4 N14 Si6 -44.7(4) . . . . no N14 Sn4 Si5 C32 114.7(4) . . . . no N15 Sn4 Si5 C32 167.8(3) . . . . no N15 Sn4 N14 Si5 -134.1(3) . . . . no Si5 Sn4 N14 Si6 -177.0(6) . . . . no N13 Sn4 Si5 C33 164.1(3) . . . . no Si5 Sn4 N15 N16 -160.2(4) . . . . no N14 Sn4 Si5 C33 -140.6(4) . . . . no N13 Sn4 Si5 C34 -86.2(6) . . . . no N14 Sn4 N15 N16 -135.4(5) . . . . no N15 Sn4 Si5 C33 -87.6(3) . . . . no N15 Sn4 N13 C59 -160.4(6) . . . . no N14 Sn4 N15 C36 60.6(6) . . . . no N20 Sn5 Si7 C46 47.7(6) . . . . no N21 Sn5 Si7 C45 100.5(3) . . . . no N21 Sn5 N19 N18 -34.3(5) . . . . no Si7 Sn5 N19 N18 -151.9(4) . . . . no N20 Sn5 N21 N22 141.3(5) . . . . no N21 Sn5 Si7 N20 -50.4(4) . . . . no N20 Sn5 N19 C53 62.3(6) . . . . no N19 Sn5 N20 Si7 -132.4(3) . . . . no N20 Sn5 N19 N18 -128.0(5) . . . . no N21 Sn5 N20 Si8 -46.7(4) . . . . no N19 Sn5 Si7 C46 102.3(5) . . . . no N19 Sn5 Si7 C45 -154.6(3) . . . . no N20 Sn5 Si7 C45 150.8(4) . . . . no Si7 Sn5 N19 C53 38.5(6) . . . . no N19 Sn5 Si7 C44 -51.8(3) . . . . no Si7 Sn5 N21 C48 -51.4(5) . . . . no N19 Sn5 N21 C48 -171.1(5) . . . . no N20 Sn5 N21 C48 -73.7(5) . . . . no N19 Sn5 N20 Si8 45.9(4) . . . . no N19 Sn5 Si7 N20 54.6(4) . . . . no N20 Sn5 Si7 C44 -106.4(4) . . . . no N21 Sn5 N20 Si7 135.0(3) . . . . no N21 Sn5 Si7 C46 -2.7(5) . . . . no N21 Sn5 N19 C53 156.1(5) . . . . no Si7 Sn5 N20 Si8 178.3(6) . . . . no N19 Sn5 N21 N22 43.9(5) . . . . no N21 Sn5 Si7 C44 -156.8(3) . . . . no Si7 Sn5 N21 N22 163.6(4) . . . . no N28 Sn6 N26 C78 136.0(9) . . . . no N27 Sn6 N28 C95 -68.8(7) . . . . no N28 Sn6 Si9 C76 -74.6(11) . . . . no N26 Sn6 Si9 C76 30.4(11) . . . . no N27 Sn6 Si9 C76 -17.7(11) . . . . no Si9 Sn6 N28 C95 -42.7(7) . . . . no N28 Sn6 Si9 C75 170.0(4) . . . . no Si9 Sn6 N26 C78 16.7(10) . . . . no N27 Sn6 N26 C78 39.6(10) . . . . no N26 Sn6 Si9 C75 -85.0(4) . . . . no Si9 Sn6 N26 N25 -166.5(5) . . . . no N27 Sn6 N26 N25 -143.5(6) . . . . no N26 Sn6 N27 Si10 50.5(5) . . . . no N28 Sn6 N26 N25 -47.1(6) . . . . no N28 Sn6 N27 Si10 -40.2(5) . . . . no N26 Sn6 N28 C95 -164.3(7) . . . . no Si9 Sn6 N27 Si10 -170.7(8) . . . . no N27 Sn6 N28 N29 120.3(6) . . . . no Si9 Sn6 N28 N29 146.4(6) . . . . no N28 Sn6 Si9 C74 64.1(4) . . . . no N27 Sn6 Si9 C75 -133.2(5) . . . . no N27 Sn6 Si9 C74 121.0(5) . . . . no N28 Sn6 Si9 N27 -56.9(4) . . . . no N28 Sn6 N27 Si9 130.5(3) . . . . no N26 Sn6 N28 N29 24.7(6) . . . . no N26 Sn6 N27 Si9 -138.8(4) . . . . no N26 Sn6 Si9 C74 169.1(4) . . . . no N26 Sn6 Si9 N27 48.1(4) . . . . no N30 Sn7 Si11 N31 55.7(3) . . . . no N32 Sn7 Si11 C68 45.8(4) . . . . no Si11 Sn7 N30 N29 -151.3(5) . . . . no N32 Sn7 Si11 N31 -47.1(4) . . . . no Si11 Sn7 N32 C90 -34.4(7) . . . . no N30 Sn7 N32 N33 49.9(5) . . . . no N32 Sn7 N31 Si12 -46.8(4) . . . . no N31 Sn7 Si11 C69 -67.7(6) . . . . no N31 Sn7 N32 N33 142.2(5) . . . . no N30 Sn7 Si11 C69 -12.0(5) . . . . no N31 Sn7 Si11 C68 92.9(5) . . . . no N30 Sn7 N32 C90 -148.6(6) . . . . no N31 Sn7 N32 C90 -56.2(7) . . . . no N32 Sn7 N31 Si11 139.7(3) . . . . no N32 Sn7 N30 C96 165.3(6) . . . . no N31 Sn7 N30 C96 68.7(6) . . . . no N30 Sn7 Si11 C68 148.6(4) . . . . no N30 Sn7 N31 Si12 44.2(4) . . . . no Si11 Sn7 N30 C96 44.2(6) . . . . no Si11 Sn7 N32 N33 164.0(4) . . . . no N32 Sn7 Si11 C70 147.8(3) . . . . no N32 Sn7 N30 N29 -30.1(6) . . . . no Si11 Sn7 N31 Si12 173.6(6) . . . . no N30 Sn7 N31 Si11 -129.4(3) . . . . no N30 Sn7 Si11 C70 -109.4(3) . . . . no N31 Sn7 N30 N29 -126.7(6) . . . . no N31 Sn7 Si11 C70 -165.1(4) . . . . no N32 Sn7 Si11 C69 -114.8(5) . . . . no N41 Sn8 Si13 C6 91.0(19) . . . . no N42 Sn8 N41 N40 -143.4(5) . . . . no N42 Sn8 Si13 C6 38.6(19) . . . . no N43 Sn8 Si13 C5 100.8(12) . . . . no N42 Sn8 N41 C11 64.9(6) . . . . no N43 Sn8 N41 N40 -51.2(5) . . . . no N42 Sn8 Si13 C5 151.6(13) . . . . no Si13 Sn8 N41 C11 41.1(6) . . . . no Si13 Sn8 N41 N40 -167.1(4) . . . . no N41 Sn8 Si13 C5 -156.0(12) . . . . no N42 Sn8 Si13 C4 -100.5(10) . . . . no N43 Sn8 Si13 C9 50.9(11) . . . . no N43 Sn8 Si13 C6 -12.2(19) . . . . no N42 Sn8 Si13 C7 -76.2(17) . . . . no N41 Sn8 N42 Si14 42.7(4) . . . . no N41 Sn8 N43 N1 36.1(6) . . . . no Si13 Sn8 N43 C108 -27.7(8) . . . . no N41 Sn8 N42 Si13 -134.9(3) . . . . no N42 Sn8 Si13 C9 101.6(11) . . . . no N41 Sn8 Si13 C4 -48.1(10) . . . . no N41 Sn8 Si13 C7 -23.7(16) . . . . no Si13 Sn8 N43 N1 156.4(6) . . . . no N41 Sn8 Si13 C8 -113.8(10) . . . . no N43 Sn8 N42 Si13 134.3(4) . . . . no N41 Sn8 Si13 C9 154.0(10) . . . . no N41 Sn8 N43 C108 -148.0(7) . . . . no N43 Sn8 Si13 C4 -151.3(10) . . . . no N43 Sn8 N41 C11 157.1(6) . . . . no N42 Sn8 Si13 C8 -166.2(10) . . . . no Si13 Sn8 N42 Si14 177.6(7) . . . . no N42 Sn8 N43 C108 -50.7(7) . . . . no N43 Sn8 Si13 C8 143.1(10) . . . . no N43 Sn8 Si13 N42 -50.7(4) . . . . no N43 Sn8 Si13 C7 -126.9(16) . . . . no N42 Sn8 N43 N1 133.4(6) . . . . no N41 Sn8 Si13 N42 52.4(4) . . . . no N43 Sn8 N42 Si14 -48.1(4) . . . . no Sn1 Br1 Li1 Br2 -141.9(6) . . . . no Sn1 Br1 Li1 N23 89.3(5) . . . . no Sn1 Br1 Li1 N36 -31.3(4) . . . . no Li2 Br2 Li8 N35 127.8(7) . . . . no Li5 Br2 Li1 N36 115.8(5) . . . . no Li8 Br2 Li5 N17 -16.6(6) . . . . no Li1 Br2 Li8 N34 126.8(7) . . . . no Li2 Br2 Li1 N23 98.0(6) . . . . no Li5 Br2 Li8 N34 44.0(7) . . . . no Li8 Br2 Li1 Br1 117.9(7) . . . . no Li5 Br2 Li2 N5 1.1(6) . . . . no Li1 Br2 Li8 N35 -1.2(7) . . . . no Li1 Br2 Li8 N38 -121.4(6) . . . . no Li8 Br2 Li5 N18 -136.4(7) . . . . no Li8 Br2 Li5 N22 104.4(5) . . . . no Li5 Br2 Li1 N23 -7.3(5) . . . . no Li2 Br2 Li1 N36 -138.9(5) . . . . no Li2 Br2 Li8 N34 -104.1(9) . . . . no Li5 Br2 Li8 N38 155.9(6) . . . . no Li2 Br2 Li8 N38 7.7(11) . . . . no Li2 Br2 Li5 N18 23.4(8) . . . . no Li1 Br2 Li5 N22 18.6(5) . . . . no Li1 Br2 Li5 N17 -102.5(5) . . . . no Li1 Br2 Li5 N18 137.7(8) . . . . no Li8 Br2 Li2 N5 149.3(7) . . . . no Li5 Br2 Li2 N1 111.1(6) . . . . no Li8 Br2 Li1 N23 -114.5(6) . . . . no Li8 Br2 Li1 N36 8.6(6) . . . . no Li2 Br2 Li5 N17 143.3(5) . . . . no Li1 Br2 Li2 N1 20.4(7) . . . . no Li5 Br2 Li1 Br1 -134.9(7) . . . . no Li1 Br2 Li2 N40 140.4(7) . . . . no Li2 Br2 Li5 N22 -95.7(5) . . . . no Li2 Br2 Li1 Br1 -29.6(8) . . . . no Li5 Br2 Li8 N35 -84.0(7) . . . . no Li8 Br2 Li2 N1 -100.6(8) . . . . no Li8 Br2 Li2 N40 19.3(13) . . . . no Li5 Br2 Li2 N40 -129.0(8) . . . . no Li1 Br2 Li2 N5 -89.6(6) . . . . no Li4 Br3 Li7 N33 -79.8(7) . . . . no Li4 Br3 Li7 N29 24.0(9) . . . . no Li4 Br3 Li7 N25 136.3(8) . . . . no Li3 Br3 Li6 N12 113.9(5) . . . . no Li6 Br3 Li3 N39 146.5(5) . . . . no Li3 Br3 Li6 N24 -6.0(7) . . . . no Li6 Br3 Li3 N10 -93.1(5) . . . . no Li6 Br3 Li4 N9 121.0(5) . . . . no Li3 Br3 Li6 N16 -130.3(7) . . . . no Li6 Br3 Li4 N11 -13.4(5) . . . . no Li7 Br3 Li4 Br4 -22.4(9) . . . . no Li3 Br3 Li7 N33 148.7(5) . . . . no Li7 Br3 Li6 N24 127.6(6) . . . . no Li7 Br3 Li4 N11 98.5(7) . . . . no Li7 Br3 Li3 N10 139.2(5) . . . . no Li6 Br3 Li7 N29 125.9(5) . . . . no Li7 Br3 Li4 N9 -127.1(6) . . . . no Li3 Br3 Li7 N25 4.7(11) . . . . no Li6 Br3 Li7 N33 22.1(6) . . . . no Li4 Br3 Li3 N39 -132.4(5) . . . . no Li7 Br3 Li3 N6 -98.4(7) . . . . no Li6 Br3 Li7 N25 -121.9(10) . . . . no Li7 Br3 Li3 N39 18.8(7) . . . . no Li3 Br3 Li4 N11 -121.5(5) . . . . no Li6 Br3 Li4 Br4 -134.3(6) . . . . no Li3 Br3 Li7 N29 -107.5(5) . . . . no Li7 Br3 Li6 N16 3.3(8) . . . . no Li4 Br3 Li6 N24 -91.9(6) . . . . no Li6 Br3 Li3 N6 29.3(8) . . . . no Li7 Br3 Li6 N12 -112.5(5) . . . . no Li4 Br3 Li6 N16 143.8(7) . . . . no Li4 Br3 Li3 N10 -12.0(5) . . . . no Li3 Br3 Li4 N9 12.9(5) . . . . no Li4 Br3 Li3 N6 110.5(7) . . . . no Li4 Br3 Li6 N12 28.0(5) . . . . no Li3 Br3 Li4 Br4 117.6(6) . . . . no Sn3 Br4 Li4 Br3 -147.8(5) . . . . no Sn3 Br4 Li4 N11 89.6(4) . . . . no Sn3 Br4 Li4 N9 -39.6(4) . . . . no C106 Si1 N3 Sn2 -97.3(5) . . . . no Sn2 Si1 N3 Si2 179.4(8) . . . . no C105 Si1 N3 Sn2 140.7(5) . . . . no C105 Si1 N3 Si2 -39.9(7) . . . . no C104 Si1 N3 Si2 -159.5(6) . . . . no C104 Si1 N3 Sn2 21.0(7) . . . . no C106 Si1 N3 Si2 82.2(6) . . . . no C102 Si2 N3 Si1 74.3(6) . . . . no C101 Si2 N3 Si1 -45.0(7) . . . . no C103 Si2 N3 Sn2 13.7(7) . . . . no C103 Si2 N3 Si1 -165.6(5) . . . . no C102 Si2 N3 Sn2 -106.4(6) . . . . no C101 Si2 N3 Sn2 134.4(5) . . . . no C22 Si3 N7 Sn3 -14.3(5) . . . . no Sn3 Si3 N7 Si4 172.7(6) . . . . no C21 Si3 N7 Si4 39.4(6) . . . . no C20 Si3 N7 Sn3 103.8(4) . . . . no C21 Si3 N7 Sn3 -133.3(4) . . . . no C20 Si3 N7 Si4 -83.5(5) . . . . no C22 Si3 N7 Si4 158.4(4) . . . . no C17 Si4 N7 Sn3 -145.9(4) . . . . no C17 Si4 N7 Si3 42.4(5) . . . . no C18 Si4 N7 Sn3 92.7(5) . . . . no C19 Si4 N7 Si3 159.5(4) . . . . no C18 Si4 N7 Si3 -79.0(5) . . . . no C19 Si4 N7 Sn3 -28.7(5) . . . . no C32 Si5 N14 Sn4 -74.3(4) . . . . no Sn4 Si5 N14 Si6 177.2(6) . . . . no C33 Si5 N14 Sn4 42.4(4) . . . . no C34 Si5 N14 Si6 -19.3(6) . . . . no C33 Si5 N14 Si6 -140.4(4) . . . . no C32 Si5 N14 Si6 102.8(5) . . . . no C34 Si5 N14 Sn4 163.5(4) . . . . no C29 Si6 N14 Sn4 126.5(4) . . . . no C30 Si6 N14 Sn4 -112.5(4) . . . . no C31 Si6 N14 Sn4 8.6(6) . . . . no C29 Si6 N14 Si5 -50.1(5) . . . . no C31 Si6 N14 Si5 -168.0(4) . . . . no C30 Si6 N14 Si5 70.9(5) . . . . no C44 Si7 N20 Si8 -91.1(5) . . . . no C45 Si7 N20 Si8 150.7(4) . . . . no C45 Si7 N20 Sn5 -31.0(4) . . . . no C46 Si7 N20 Si8 30.1(6) . . . . no C44 Si7 N20 Sn5 87.2(4) . . . . no C46 Si7 N20 Sn5 -151.6(4) . . . . no Sn5 Si7 N20 Si8 -178.3(6) . . . . no C42 Si8 N20 Sn5 118.1(5) . . . . no C43 Si8 N20 Sn5 -1.4(5) . . . . no C41 Si8 N20 Si7 56.4(5) . . . . no C43 Si8 N20 Si7 176.7(4) . . . . no C42 Si8 N20 Si7 -63.8(5) . . . . no C41 Si8 N20 Sn5 -121.7(4) . . . . no C75 Si9 N27 Si10 -137.8(6) . . . . no C75 Si9 N27 Sn6 51.1(6) . . . . no C74 Si9 N27 Si10 103.9(6) . . . . no C74 Si9 N27 Sn6 -67.2(5) . . . . no C76 Si9 N27 Sn6 171.5(6) . . . . no C76 Si9 N27 Si10 -17.4(8) . . . . no Sn6 Si9 N27 Si10 171.2(7) . . . . no C72 Si10 N27 Sn6 107.4(5) . . . . no C72 Si10 N27 Si9 -62.1(7) . . . . no C71 Si10 N27 Si9 178.2(6) . . . . no C73 Si10 N27 Sn6 -132.3(5) . . . . no C71 Si10 N27 Sn6 -12.3(7) . . . . no C73 Si10 N27 Si9 58.2(6) . . . . no C70 Si11 N31 Sn7 15.5(5) . . . . no C69 Si11 N31 Sn7 134.3(4) . . . . no Sn7 Si11 N31 Si12 -173.9(6) . . . . no C68 Si11 N31 Sn7 -103.8(4) . . . . no C70 Si11 N31 Si12 -158.5(4) . . . . no C68 Si11 N31 Si12 82.3(5) . . . . no C69 Si11 N31 Si12 -39.6(5) . . . . no C67 Si12 N31 Si11 -44.0(5) . . . . no C65 Si12 N31 Sn7 -95.2(4) . . . . no C65 Si12 N31 Si11 77.9(5) . . . . no C67 Si12 N31 Sn7 143.0(4) . . . . no C66 Si12 N31 Si11 -162.9(4) . . . . no C66 Si12 N31 Sn7 24.1(5) . . . . no C4 Si13 N42 Si14 -85.7(10) . . . . no C5 Si13 N42 Si14 151.6(13) . . . . no Sn8 Si13 N42 Si14 -177.8(6) . . . . no C7 Si13 N42 Sn8 131.1(13) . . . . no C4 Si13 C5 C8 -33(2) . . . . no C6 Si13 C5 C8 -144(2) . . . . no C9 Si13 C7 C4 141(2) . . . . no C6 Si13 N42 Sn8 -157.1(12) . . . . no C7 Si13 C5 C8 -71(3) . . . . no C6 Si13 N42 Si14 25.1(13) . . . . no N42 Si13 C5 C8 89(2) . . . . no C8 Si13 C4 C7 -145(3) . . . . no C9 Si13 C4 C7 -59(3) . . . . no C8 Si13 N42 Si14 -164.3(10) . . . . no C9 Si13 N42 Si14 88.4(12) . . . . no Sn8 Si13 C7 C4 -42(3) . . . . no C8 Si13 N42 Sn8 13.5(10) . . . . no C7 Si13 N42 Si14 -46.7(13) . . . . no C9 Si13 C8 C5 11(2) . . . . no C6 Si13 C7 C4 174(3) . . . . no C8 Si13 C7 C4 35(3) . . . . no C5 Si13 C7 C4 76(3) . . . . no C9 Si13 C5 C8 -167(3) . . . . no C4 Si13 N42 Sn8 92.0(10) . . . . no C9 Si13 N42 Sn8 -93.8(12) . . . . no Sn8 Si13 C5 C8 70.8(18) . . . . no C6 Si13 C8 C5 60(3) . . . . no C5 Si13 C4 C7 -123(2) . . . . no C5 Si13 N42 Sn8 -30.6(14) . . . . no N42 Si13 C7 C4 -84(2) . . . . no C6 Si13 C4 C7 -5(3) . . . . no N42 Si13 C4 C7 113(2) . . . . no C7 Si13 C8 C5 127(2) . . . . no N42 Si13 C8 C5 -106(2) . . . . no C4 Si13 C8 C5 147(2) . . . . no Sn8 Si13 C8 C5 -98(2) . . . . no Sn8 Si13 C4 C7 152(2) . . . . no C1 Si14 N42 Sn8 125.5(6) . . . . no C1 Si14 N42 Si13 -57.1(7) . . . . no C2 Si14 N42 Si13 -175.5(6) . . . . no C3 Si14 N42 Sn8 -114.0(6) . . . . no C2 Si14 N42 Sn8 7.1(7) . . . . no C3 Si14 N42 Si13 63.4(7) . . . . no C123 Si15 N44 Si16 60.2(7) . . . . no C124 Si15 N44 Sn1 5.8(6) . . . . no C124 Si15 N44 Si16 176.0(5) . . . . no C122 Si15 N44 Si16 -64.3(7) . . . . no C123 Si15 N44 Sn1 -109.9(5) . . . . no Sn1 Si15 N44 Si16 170.1(8) . . . . no C122 Si15 N44 Sn1 125.6(5) . . . . no C120 Si16 N44 Si15 154.5(6) . . . . no C120 Si16 N44 Sn1 -36.7(8) . . . . no C121 Si16 N44 Si15 28.9(9) . . . . no C119 Si16 N44 Sn1 82.5(7) . . . . no C119 Si16 N44 Si15 -86.3(7) . . . . no C121 Si16 N44 Sn1 -162.3(7) . . . . no Li2 N1 N2 C107 167.1(7) . . . . no N2 N1 N43 Sn8 178.9(5) . . . . no Li2 N1 N2 Sn2 5.2(9) . . . . no N43 N1 N2 C107 -2.4(8) . . . . no N43 N1 Li2 N5 -158.6(6) . . . . no Li2 N1 N43 C108 -167.6(7) . . . . no N43 N1 Li2 N40 -47.0(9) . . . . no N2 N1 Li2 Br2 -80.9(8) . . . . no N2 N1 Li2 N40 144.7(6) . . . . no Li2 N1 N43 Sn8 9.0(10) . . . . no N2 N1 N43 C108 2.3(8) . . . . no N43 N1 Li2 Br2 87.5(7) . . . . no N2 N1 Li2 N5 33.1(9) . . . . no N43 N1 N2 Sn2 -164.3(5) . . . . no Sn2 N2 C107 C108 162.8(5) . . . . no N1 N2 C107 C108 1.6(8) . . . . no N1 N2 C107 C112 -178.9(8) . . . . no Sn2 N2 C107 C112 -17.6(12) . . . . no Sn2 N4 C113 C118 16.7(10) . . . . no N5 N4 C113 C114 -0.3(6) . . . . no Sn2 N4 C113 C114 -163.2(4) . . . . no C113 N4 N5 Li2 -179.2(7) . . . . no C113 N4 N5 N6 0.8(7) . . . . no Sn2 N4 N5 N6 166.6(4) . . . . no N5 N4 C113 C118 179.6(7) . . . . no Sn2 N4 N5 Li2 -13.4(9) . . . . no Li2 N5 N6 C114 179.1(6) . . . . no N6 N5 Li2 N40 44.4(8) . . . . no N4 N5 N6 Li3 176.0(6) . . . . no N4 N5 Li2 Br2 84.9(8) . . . . no N6 N5 Li2 Br2 -95.1(6) . . . . no N4 N5 N6 C114 -0.9(7) . . . . no Li2 N5 N6 Li3 -4.0(9) . . . . no N4 N5 Li2 N1 -28.9(10) . . . . no N6 N5 Li2 N1 151.2(5) . . . . no N4 N5 Li2 N40 -135.6(6) . . . . no N5 N6 Li3 N39 -35.7(8) . . . . no C114 N6 Li3 Br3 -104.3(8) . . . . no N5 N6 Li3 N10 -162.9(6) . . . . no N5 N6 Li3 Br3 79.7(8) . . . . no N5 N6 C114 C113 0.7(6) . . . . no N5 N6 C114 C115 -177.8(7) . . . . no Li3 N6 C114 C113 -175.6(7) . . . . no Li3 N6 C114 C115 5.9(11) . . . . no C114 N6 Li3 N10 13.1(11) . . . . no C114 N6 Li3 N39 140.3(6) . . . . no C24 N8 N9 N10 -0.2(8) . . . . no C24 N8 N9 Li4 -169.0(7) . . . . no Sn3 N8 C24 C23 -178.8(5) . . . . no N9 N8 C24 C23 0.3(8) . . . . no N9 N8 C24 C25 177.9(9) . . . . no Sn3 N8 C24 C25 -1.2(14) . . . . no Sn3 N8 N9 Li4 10.3(9) . . . . no Sn3 N8 N9 N10 179.1(4) . . . . no N8 N9 Li4 Br3 154.8(6) . . . . no N8 N9 N10 C23 0.0(8) . . . . no N8 N9 N10 Li3 -166.0(6) . . . . no N8 N9 Li4 N11 -83.3(9) . . . . no N10 N9 Li4 Br3 -12.8(8) . . . . no N10 N9 Li4 N11 109.1(8) . . . . no N8 N9 Li4 Br4 26.9(8) . . . . no Li4 N9 N10 Li3 3.2(9) . . . . no Li4 N9 N10 C23 169.1(6) . . . . no N10 N9 Li4 Br4 -140.7(5) . . . . no C23 N10 Li3 N6 80.4(10) . . . . no N9 N10 Li3 Br3 8.3(8) . . . . no N9 N10 C23 C28 -176.7(9) . . . . no N9 N10 Li3 N39 120.3(7) . . . . no Li3 N10 C23 C28 -12.1(14) . . . . no C23 N10 Li3 N39 -42.1(11) . . . . no N9 N10 Li3 N6 -117.3(7) . . . . no C23 N10 Li3 Br3 -154.1(6) . . . . no N9 N10 C23 C24 0.2(8) . . . . no Li3 N10 C23 C24 164.7(7) . . . . no C60 N11 Li4 N9 79.7(11) . . . . no Li4 N11 C60 C61 -34.8(14) . . . . no Li4 N11 C60 C59 147.7(7) . . . . no N12 N11 C60 C61 177.7(8) . . . . no Li4 N11 N12 Li6 44.3(8) . . . . no C60 N11 N12 N13 -0.6(8) . . . . no N12 N11 Li4 N9 -133.2(7) . . . . no C60 N11 N12 Li6 -158.9(6) . . . . no C60 N11 Li4 Br4 -26.5(10) . . . . no N12 N11 C60 C59 0.1(8) . . . . no N12 N11 Li4 Br4 120.6(5) . . . . no N12 N11 Li4 Br3 -13.7(7) . . . . no Li4 N11 N12 N13 -157.5(5) . . . . no C60 N11 Li4 Br3 -160.8(7) . . . . no N13 N12 Li6 N24 -85.6(7) . . . . no N11 N12 Li6 Br3 -54.1(7) . . . . no Li6 N12 N13 Sn4 -51.9(8) . . . . no N11 N12 Li6 N16 174.7(6) . . . . no N11 N12 Li6 N24 69.2(8) . . . . no Li6 N12 N13 C59 157.4(7) . . . . no N11 N12 N13 Sn4 151.6(4) . . . . no N11 N12 N13 C59 0.9(8) . . . . no N13 N12 Li6 Br3 151.2(5) . . . . no N13 N12 Li6 N16 19.9(9) . . . . no N12 N13 C59 C60 -0.8(8) . . . . no N12 N13 C59 C64 -179.5(8) . . . . no Sn4 N13 C59 C64 32.2(12) . . . . no Sn4 N13 C59 C60 -149.1(5) . . . . no Sn4 N15 C36 C35 164.4(5) . . . . no C36 N15 N16 N17 0.1(8) . . . . no Sn4 N15 N16 N17 -166.8(4) . . . . no N16 N15 C36 C35 -1.3(8) . . . . no C36 N15 N16 Li6 -171.6(7) . . . . no Sn4 N15 N16 Li6 21.5(10) . . . . no Sn4 N15 C36 C37 -14.8(12) . . . . no N16 N15 C36 C37 179.5(8) . . . . no N17 N16 Li6 N24 -59.6(7) . . . . no N15 N16 N17 Li5 -158.2(6) . . . . no N15 N16 Li6 N12 -2.8(10) . . . . no Li6 N16 N17 C35 174.3(6) . . . . no N15 N16 Li6 N24 111.6(7) . . . . no N15 N16 N17 C35 1.2(8) . . . . no N17 N16 Li6 N12 -174.0(6) . . . . no N17 N16 Li6 Br3 71.5(8) . . . . no N15 N16 Li6 Br3 -117.3(8) . . . . no Li6 N16 N17 Li5 14.9(9) . . . . no N16 N17 C35 C40 179.6(7) . . . . no Li5 N17 C35 C40 -23.5(13) . . . . no N16 N17 Li5 N22 147.2(6) . . . . no C35 N17 Li5 Br2 105.1(7) . . . . no N16 N17 Li5 Br2 -100.3(6) . . . . no C35 N17 Li5 N18 -115.7(7) . . . . no N16 N17 C35 C36 -2.0(8) . . . . no C35 N17 Li5 N22 -7.4(11) . . . . no Li5 N17 C35 C36 155.0(7) . . . . no N16 N17 Li5 N18 38.9(8) . . . . no N19 N18 Li5 N22 -6.7(8) . . . . no N19 N18 Li5 N17 112.1(7) . . . . no Li5 N18 N24 C54 167.2(5) . . . . no N24 N18 Li5 N22 -169.9(5) . . . . no N19 N18 N24 C54 1.0(7) . . . . no N24 N18 Li5 N17 -51.2(7) . . . . no N19 N18 N24 Li6 -160.0(5) . . . . no N19 N18 Li5 Br2 -126.2(7) . . . . no Li5 N18 N19 Sn5 23.5(9) . . . . no N24 N18 N19 Sn5 -172.2(4) . . . . no Li5 N18 N19 C53 -165.6(6) . . . . no N24 N18 Li5 Br2 70.5(9) . . . . no Li5 N18 N24 Li6 6.1(8) . . . . no N24 N18 N19 C53 -1.3(7) . . . . no N18 N19 C53 C58 -179.4(8) . . . . no Sn5 N19 C53 C54 172.5(4) . . . . no N18 N19 C53 C54 1.0(7) . . . . no Sn5 N19 C53 C58 -7.9(12) . . . . no N22 N21 C48 C49 178.9(7) . . . . no Sn5 N21 C48 C47 -150.7(5) . . . . no Sn5 N21 N22 N23 149.5(4) . . . . no Sn5 N21 C48 C49 28.7(9) . . . . no C48 N21 N22 Li5 167.4(6) . . . . no Sn5 N21 N22 Li5 -43.7(8) . . . . no C48 N21 N22 N23 0.5(7) . . . . no N22 N21 C48 C47 -0.5(7) . . . . no N23 N22 Li5 N18 -176.3(5) . . . . no N21 N22 N23 Li1 -157.9(6) . . . . no N21 N22 Li5 Br2 156.6(5) . . . . no Li5 N22 N23 C47 -168.4(6) . . . . no N23 N22 Li5 Br2 -37.6(7) . . . . no N21 N22 Li5 N18 18.0(8) . . . . no N23 N22 Li5 N17 76.2(8) . . . . no N21 N22 N23 C47 -0.4(7) . . . . no Li5 N22 N23 Li1 34.1(8) . . . . no N21 N22 Li5 N17 -89.6(8) . . . . no C47 N23 Li1 Br2 -164.1(6) . . . . no N22 N23 Li1 Br2 -13.7(8) . . . . no C47 N23 Li1 N36 83.3(10) . . . . no N22 N23 Li1 N36 -126.3(6) . . . . no Li1 N23 C47 C48 152.1(7) . . . . no N22 N23 C47 C48 0.1(8) . . . . no N22 N23 Li1 Br1 127.0(5) . . . . no C47 N23 Li1 Br1 -23.4(10) . . . . no Li1 N23 C47 C52 -26.7(14) . . . . no N22 N23 C47 C52 -178.7(8) . . . . no N18 N24 C54 C53 -0.3(7) . . . . no C54 N24 Li6 Br3 113.6(7) . . . . no N18 N24 Li6 Br3 -90.6(7) . . . . no N18 N24 C54 C55 179.6(7) . . . . no C54 N24 Li6 N16 -109.1(7) . . . . no N18 N24 Li6 N16 46.6(7) . . . . no C54 N24 Li6 N12 -0.6(9) . . . . no Li6 N24 C54 C53 157.4(6) . . . . no Li6 N24 C54 C55 -22.7(11) . . . . no N18 N24 Li6 N12 155.2(5) . . . . no N38 N25 Li7 Br3 115.2(10) . . . . no N38 N25 N26 Sn6 -177.9(5) . . . . no N38 N25 Li7 N33 -27.5(9) . . . . no N26 N25 Li7 N33 132.5(8) . . . . no Li7 N25 N26 C78 -160.9(9) . . . . no Li7 N25 N38 C77 163.4(8) . . . . no N26 N25 N38 Li8 174.7(7) . . . . no N26 N25 Li7 Br3 -84.8(12) . . . . no N38 N25 Li7 N29 -132.1(6) . . . . no N26 N25 N38 C77 -0.1(10) . . . . no Li7 N25 N38 Li8 -21.7(9) . . . . no N26 N25 Li7 N29 27.9(10) . . . . no N38 N25 N26 C78 -0.3(10) . . . . no Li7 N25 N26 Sn6 21.5(11) . . . . no Sn6 N26 C78 C77 177.8(7) . . . . no N25 N26 C78 C77 0.5(11) . . . . no N25 N26 C78 C79 -179.5(12) . . . . no Sn6 N26 C78 C79 -2.2(19) . . . . no N29 N28 C95 C96 -0.7(9) . . . . no Sn6 N28 N29 N30 173.8(5) . . . . no Sn6 N28 N29 Li7 22.1(10) . . . . no Sn6 N28 C95 C100 4.3(14) . . . . no C95 N28 N29 N30 1.5(8) . . . . no N29 N28 C95 C100 176.6(9) . . . . no Sn6 N28 C95 C96 -173.0(5) . . . . no C95 N28 N29 Li7 -150.2(8) . . . . no Li7 N29 N30 Sn7 -15.4(9) . . . . no N30 N29 Li7 Br3 -55.3(7) . . . . no N28 N29 N30 C96 -1.7(8) . . . . no N30 N29 Li7 N33 49.2(9) . . . . no N28 N29 Li7 N25 -51.3(9) . . . . no N28 N29 N30 Sn7 -168.1(5) . . . . no N28 N29 Li7 N33 -161.7(7) . . . . no Li7 N29 N30 C96 151.0(7) . . . . no N28 N29 Li7 Br3 93.8(8) . . . . no N30 N29 Li7 N25 159.6(6) . . . . no Sn7 N30 C96 C97 -12.6(12) . . . . no N29 N30 C96 C97 -179.5(9) . . . . no N29 N30 C96 C95 1.2(9) . . . . no Sn7 N30 C96 C95 168.2(5) . . . . no C90 N32 N33 N34 -1.9(8) . . . . no Sn7 N32 C90 C89 -161.5(5) . . . . no N33 N32 C90 C89 1.9(8) . . . . no Sn7 N32 N33 Li7 -22.3(9) . . . . no N33 N32 C90 C91 -178.2(9) . . . . no Sn7 N32 C90 C91 18.4(13) . . . . no Sn7 N32 N33 N34 163.6(4) . . . . no C90 N32 N33 Li7 172.3(7) . . . . no N32 N33 Li7 N29 -29.2(11) . . . . no N34 N33 Li7 N29 144.3(6) . . . . no N32 N33 Li7 Br3 71.8(8) . . . . no Li7 N33 N34 C89 -173.5(7) . . . . no N34 N33 Li7 Br3 -114.7(6) . . . . no N32 N33 N34 C89 1.0(8) . . . . no N32 N33 N34 Li8 173.9(7) . . . . no N34 N33 Li7 N25 43.0(9) . . . . no N32 N33 Li7 N25 -130.5(7) . . . . no Li7 N33 N34 Li8 -0.6(10) . . . . no N33 N34 Li8 Br2 62.5(8) . . . . no Li8 N34 C89 C90 -169.9(9) . . . . no C89 N34 Li8 Br2 -127.7(9) . . . . no N33 N34 Li8 N35 -177.6(7) . . . . no N33 N34 C89 C90 0.2(9) . . . . no Li8 N34 C89 C94 10.5(16) . . . . no C89 N34 Li8 N35 -7.9(16) . . . . no N33 N34 C89 C94 -179.4(9) . . . . no C89 N34 Li8 N38 122.1(9) . . . . no N33 N34 Li8 N38 -47.7(9) . . . . no C84 N35 Li8 N34 58.0(14) . . . . no N36 N35 C84 C83 1.2(10) . . . . no C84 N35 Li8 Br2 -175.8(8) . . . . no Li8 N35 C84 C83 166.5(9) . . . . no N36 N35 C84 C85 179.2(10) . . . . no C84 N35 N36 N37 0.3(9) . . . . no N36 N35 Li8 N38 97.4(10) . . . . no Li8 N35 N36 N37 -166.9(8) . . . . no C84 N35 Li8 N38 -66.3(13) . . . . no N36 N35 Li8 Br2 -12.0(10) . . . . no N36 N35 Li8 N34 -138.3(8) . . . . no Li8 N35 N36 Li1 24.1(11) . . . . no C84 N35 N36 Li1 -168.7(7) . . . . no Li8 N35 C84 C85 -15.5(17) . . . . no N35 N36 Li1 Br2 -21.9(9) . . . . no N35 N36 Li1 N23 94.7(8) . . . . no N37 N36 Li1 Br1 37.6(8) . . . . no Li1 N36 N37 C83 167.7(7) . . . . no N35 N36 Li1 Br1 -154.5(6) . . . . no N37 N36 Li1 Br2 170.2(5) . . . . no N35 N36 N37 Sn1 169.7(5) . . . . no N35 N36 N37 C83 -1.7(9) . . . . no Li1 N36 N37 Sn1 -21.0(9) . . . . no N37 N36 Li1 N23 -73.2(9) . . . . no Sn1 N37 C83 C84 -168.5(6) . . . . no Sn1 N37 C83 C88 11.1(15) . . . . no N36 N37 C83 C88 -178.0(10) . . . . no N36 N37 C83 C84 2.4(9) . . . . no N25 N38 C77 C82 -176.1(12) . . . . no N25 N38 Li8 N34 63.5(9) . . . . no N25 N38 Li8 Br2 -55.9(8) . . . . no N25 N38 C77 C78 0.5(11) . . . . no C77 N38 Li8 N34 -123.7(11) . . . . no N25 N38 Li8 N35 -165.7(7) . . . . no Li8 N38 C77 C82 11(2) . . . . no Li8 N38 C77 C78 -172.8(10) . . . . no C77 N38 Li8 Br2 116.9(11) . . . . no C77 N38 Li8 N35 7.1(16) . . . . no N40 N39 Li3 Br3 -87.5(6) . . . . no C10 N39 Li3 Br3 94.1(8) . . . . no Li3 N39 N40 Li2 3.4(9) . . . . no C10 N39 N40 Li2 -177.8(6) . . . . no N40 N39 Li3 N6 36.3(8) . . . . no N40 N39 C10 C15 177.6(8) . . . . no Li3 N39 N40 N41 -177.7(6) . . . . no Li3 N39 C10 C15 -3.9(14) . . . . no C10 N39 N40 N41 1.2(7) . . . . no C10 N39 Li3 N6 -142.2(7) . . . . no Li3 N39 C10 C11 176.8(7) . . . . no N40 N39 C10 C11 -1.8(8) . . . . no C10 N39 Li3 N10 -17.1(12) . . . . no N40 N39 Li3 N10 161.3(6) . . . . no N39 N40 N41 C11 0.0(7) . . . . no N41 N40 Li2 N1 29.9(9) . . . . no Li2 N40 N41 C11 178.8(7) . . . . no N39 N40 Li2 N5 -44.0(8) . . . . no N39 N40 N41 Sn8 -157.8(4) . . . . no N39 N40 Li2 Br2 86.1(9) . . . . no Li2 N40 N41 Sn8 21.0(8) . . . . no N41 N40 Li2 N5 137.2(6) . . . . no N41 N40 Li2 Br2 -92.7(9) . . . . no N39 N40 Li2 N1 -151.3(6) . . . . no Sn8 N41 C11 C12 -25.1(12) . . . . no N40 N41 C11 C12 -179.1(8) . . . . no Sn8 N41 C11 C10 153.0(5) . . . . no N40 N41 C11 C10 -1.1(8) . . . . no N1 N43 C108 C107 -1.2(9) . . . . no Sn8 N43 C108 C107 -177.6(6) . . . . no N1 N43 C108 C109 178.1(10) . . . . no Sn8 N43 C108 C109 1.7(14) . . . . no N39 C10 C15 C14 -178.6(8) . . . . no C15 C10 C11 C12 0.7(12) . . . . no N39 C10 C11 C12 -179.9(7) . . . . no C11 C10 C15 C14 0.7(12) . . . . no C15 C10 C11 N41 -177.6(7) . . . . no N39 C10 C11 N41 1.8(9) . . . . no N41 C11 C12 C13 176.5(8) . . . . no C10 C11 C12 C13 -1.3(12) . . . . no C11 C12 C13 C14 0.4(12) . . . . no C12 C13 C14 C15 1.0(14) . . . . no C13 C14 C15 C10 -1.6(13) . . . . no N10 C23 C28 C27 176.7(9) . . . . no C28 C23 C24 N8 177.0(8) . . . . no C24 C23 C28 C27 0.1(14) . . . . no C28 C23 C24 C25 -0.9(13) . . . . no N10 C23 C24 N8 -0.3(9) . . . . no N10 C23 C24 C25 -178.2(8) . . . . no N8 C24 C25 C26 -176.7(9) . . . . no C23 C24 C25 C26 0.6(13) . . . . no C24 C25 C26 C27 0.4(15) . . . . no C25 C26 C27 C28 -1.2(17) . . . . no C26 C27 C28 C23 0.9(16) . . . . no N17 C35 C40 C39 178.3(8) . . . . no C36 C35 C40 C39 0.0(11) . . . . no C40 C35 C36 C37 0.0(11) . . . . no N17 C35 C36 C37 -178.7(7) . . . . no C40 C35 C36 N15 -179.4(6) . . . . no N17 C35 C36 N15 2.0(8) . . . . no C35 C36 C37 C38 0.5(11) . . . . no N15 C36 C37 C38 179.6(8) . . . . no C36 C37 C38 C39 -0.9(12) . . . . no C37 C38 C39 C40 0.9(13) . . . . no C38 C39 C40 C35 -0.5(12) . . . . no C52 C47 C48 N21 179.2(7) . . . . no N23 C47 C52 C51 177.8(8) . . . . no N23 C47 C48 C49 -179.2(6) . . . . no C48 C47 C52 C51 -0.9(11) . . . . no N23 C47 C48 N21 0.3(8) . . . . no C52 C47 C48 C49 -0.2(11) . . . . no N21 C48 C49 C50 -178.0(7) . . . . no C47 C48 C49 C50 1.3(11) . . . . no C48 C49 C50 C51 -1.2(12) . . . . no C49 C50 C51 C52 0.1(12) . . . . no C50 C51 C52 C47 1.0(12) . . . . no N19 C53 C54 N24 -0.4(7) . . . . no C58 C53 C54 N24 179.9(7) . . . . no N19 C53 C58 C57 179.9(8) . . . . no C58 C53 C54 C55 0.0(11) . . . . no N19 C53 C54 C55 179.7(6) . . . . no C54 C53 C58 C57 -0.6(12) . . . . no C53 C54 C55 C56 0.0(10) . . . . no N24 C54 C55 C56 -179.9(7) . . . . no C54 C55 C56 C57 0.5(12) . . . . no C55 C56 C57 C58 -1.0(13) . . . . no C56 C57 C58 C53 1.0(12) . . . . no C64 C59 C60 C61 1.4(12) . . . . no N13 C59 C60 N11 0.4(8) . . . . no C64 C59 C60 N11 179.3(7) . . . . no C60 C59 C64 C63 -0.7(12) . . . . no N13 C59 C60 C61 -177.5(7) . . . . no N13 C59 C64 C63 177.8(8) . . . . no N11 C60 C61 C62 -178.3(8) . . . . no C59 C60 C61 C62 -0.9(12) . . . . no C60 C61 C62 C63 -0.2(13) . . . . no C61 C62 C63 C64 0.9(14) . . . . no C62 C63 C64 C59 -0.4(13) . . . . no N38 C77 C78 C79 179.4(11) . . . . no N38 C77 C82 C81 178.8(12) . . . . no C82 C77 C78 N26 176.3(11) . . . . no N38 C77 C78 N26 -0.6(13) . . . . no C78 C77 C82 C81 2.7(19) . . . . no C82 C77 C78 C79 -3.8(19) . . . . no C77 C78 C79 C80 2.3(19) . . . . no N26 C78 C79 C80 -177.7(12) . . . . no C78 C79 C80 C81 0(2) . . . . no C79 C80 C81 C82 -1(2) . . . . no C80 C81 C82 C77 0(2) . . . . no C84 C83 C88 C87 -0.5(15) . . . . no N37 C83 C84 C85 179.6(9) . . . . no N37 C83 C88 C87 180.0(10) . . . . no C88 C83 C84 C85 -0.1(15) . . . . no N37 C83 C84 N35 -2.2(10) . . . . no C88 C83 C84 N35 178.1(9) . . . . no N35 C84 C85 C86 -177.7(10) . . . . no C83 C84 C85 C86 0.0(16) . . . . no C84 C85 C86 C87 0.7(17) . . . . no C85 C86 C87 C88 -1.3(19) . . . . no C86 C87 C88 C83 1.1(17) . . . . no C90 C89 C94 C93 1.2(13) . . . . no N34 C89 C90 C91 178.8(8) . . . . no C94 C89 C90 N32 178.4(8) . . . . no N34 C89 C94 C93 -179.2(9) . . . . no N34 C89 C90 N32 -1.4(9) . . . . no C94 C89 C90 C91 -1.5(13) . . . . no N32 C90 C91 C92 -179.9(9) . . . . no C89 C90 C91 C92 -0.1(13) . . . . no C90 C91 C92 C93 2.0(14) . . . . no C91 C92 C93 C94 -2.4(16) . . . . no C92 C93 C94 C89 0.7(14) . . . . no N28 C95 C96 N30 -0.3(9) . . . . no C100 C95 C96 C97 2.7(13) . . . . no N28 C95 C96 C97 -179.7(7) . . . . no C100 C95 C96 N30 -177.9(8) . . . . no C96 C95 C100 C99 -0.1(13) . . . . no N28 C95 C100 C99 -177.0(9) . . . . no N30 C96 C97 C98 177.2(8) . . . . no C95 C96 C97 C98 -3.6(12) . . . . no C96 C97 C98 C99 2.1(13) . . . . no C97 C98 C99 C100 0.5(15) . . . . no C98 C99 C100 C95 -1.5(14) . . . . no C108 C107 C112 C111 -2.1(12) . . . . no C112 C107 C108 N43 -179.8(7) . . . . no C112 C107 C108 C109 0.8(13) . . . . no N2 C107 C112 C111 178.4(8) . . . . no N2 C107 C108 N43 -0.2(9) . . . . no N2 C107 C108 C109 -179.7(8) . . . . no N43 C108 C109 C110 -178.4(10) . . . . no C107 C108 C109 C110 0.9(14) . . . . no C108 C109 C110 C111 -1.1(15) . . . . no C109 C110 C111 C112 -0.4(15) . . . . no C110 C111 C112 C107 1.9(12) . . . . no C114 C113 C118 C117 1.3(10) . . . . no C118 C113 C114 N6 179.9(6) . . . . no C118 C113 C114 C115 -1.5(9) . . . . no N4 C113 C118 C117 -178.6(7) . . . . no N4 C113 C114 C115 178.4(6) . . . . no N4 C113 C114 N6 -0.2(6) . . . . no N6 C114 C115 C116 178.8(7) . . . . no C113 C114 C115 C116 0.5(10) . . . . no C114 C115 C116 C117 0.6(11) . . . . no C115 C116 C117 C118 -0.8(13) . . . . no C116 C117 C118 C113 -0.2(12) . . . . no C130 C125 C126 C127 0.0(17) . . . . no C130 C125 C126 C131 -178.5(11) . . . . no C126 C125 C130 C129 -0.6(16) . . . . no C125 C126 C127 C128 1.3(16) . . . . no C131 C126 C127 C128 179.9(10) . . . . no C126 C127 C128 C129 -2.1(16) . . . . no C127 C128 C129 C130 1.5(16) . . . . no C128 C129 C130 C125 -0.2(16) . . . . no C137 C132 C133 C134 1.7(16) . . . . no C137 C132 C133 C138 179.2(10) . . . . no C133 C132 C137 C136 -2.5(18) . . . . no C132 C133 C134 C135 -1.0(17) . . . . no C138 C133 C134 C135 -178.5(11) . . . . no C133 C134 C135 C136 1.0(19) . . . . no C134 C135 C136 C137 -1.7(19) . . . . no C135 C136 C137 C132 2.4(18) . . . . no C144 C139 C140 C141 -6(2) . . . . no C144 C139 C140 C145 179.3(14) . . . . no C140 C139 C144 C143 0(2) . . . . no C139 C140 C141 C142 4(3) . . . . no C145 C140 C141 C142 178.9(19) . . . . no C140 C141 C142 C143 4(4) . . . . no C141 C142 C143 C144 -9(3) . . . . no C142 C143 C144 C139 8(3) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Sn1 C52 3.826(8) . . no Sn2 Sn5 3.9439(8) . . no Sn2 N21 3.903(6) . . no Sn2 N22 3.672(5) . . no Sn3 C61 3.928(8) . . no Sn3 C130 3.806(11) . 1_655 no Sn3 C133 3.801(10) . . no Sn3 C134 3.895(11) . . no Sn4 C90 3.803(8) . . no Sn4 C91 3.652(10) . . no Sn4 Sn7 3.9316(7) . . no Sn5 Sn2 3.9439(8) . . no Sn5 C118 3.695(8) . . no Sn5 C113 3.948(7) . . no Sn6 C11 3.757(8) . . no Sn6 C10 3.891(8) . . no Sn6 C12 3.863(8) . . no Sn7 N12 3.694(6) . . no Sn7 Br3 3.8544(9) . . no Sn7 Sn4 3.9316(7) . . no Sn1 H13D 3.1900 . 1_545 no Sn1 H88A 3.4800 . . no Sn1 H52A 2.9300 . . no Sn2 H10H 3.4300 . . no Sn2 H11C 3.4400 . . no Sn3 H13M 3.4900 . . no Sn3 H19A 3.4500 . . no Sn3 H13B 3.4700 . 1_655 no Sn3 H61A 3.0900 . . no Sn4 H37A 3.5000 . . no Sn4 H91A 3.5400 . . no Sn4 H31A 3.4100 . . no Sn4 H64A 3.5100 . . no Sn5 H43C 3.5500 . . no Sn5 H49A 3.3000 . . no Sn5 H11G 3.4900 . . no Sn5 H58A 3.3000 . . no Sn6 H10A 3.4300 . . no Sn6 H71C 3.4300 . . no Sn7 H66B 3.4400 . . no Sn7 H97A 3.3600 . . no Sn8 H2A 3.2400 . . no Sn8 H10T 3.4900 . . no Br1 Si16 3.932(4) . . no Br1 N36 3.447(6) . . no Br1 N37 3.539(5) . . no Br1 C107 3.576(8) . . no Br1 C120 3.547(13) . . no Br1 Li1 2.529(12) . . no Br2 N36 3.530(6) . . no Br2 Li7 3.687(12) . . no Br3 N29 3.516(7) . . no Br3 Sn7 3.8544(9) . . no Br3 N9 3.586(6) . . no Br3 N10 3.591(6) . . no Br3 N12 3.500(6) . . no Br3 N33 3.595(6) . . no Br4 Li4 2.542(12) . . no Br4 Si4 3.996(2) . . no Br4 N8 3.451(6) . . no Br4 N9 3.405(6) . . no Br4 C19 3.711(8) . . no Br4 C97 3.541(9) . . no Br1 H12D 2.7400 . . no Br4 H12Q 3.1600 . 1_655 no Br4 H19A 2.8700 . . no Si1 Si2 3.032(3) . . no Si3 Si4 3.016(4) . . no Si4 C24 3.984(8) . . no Si4 C25 3.881(8) . . no Si5 Si6 3.067(3) . . no Si7 Si8 3.040(3) . . no Si9 Si10 3.060(4) . . no Si10 C79 3.774(12) . . no Si10 C78 3.959(10) . . no Si11 Si12 3.038(3) . . no Si13 Si14 3.033(5) . . no Si14 C109 3.945(11) . . no Si14 C108 3.888(8) . . no Si15 Si16 3.028(5) . . no Si1 H10B 3.2800 . . no Si1 H11C 3.3900 . . no Si2 H10N 3.3800 . . no Si3 H17A 3.0900 . . no Si4 H21A 3.2600 . . no Si5 H29C 3.3700 . . no Si6 H64A 3.4800 . . no Si6 H34A 3.2400 . . no Si7 H41B 3.3000 . . no Si7 H49A 3.4500 . . no Si8 H46B 3.2600 . . no Si9 H72C 3.4500 . . no Si10 H79B 2.9100 . . no Si10 H76A 3.4100 . . no Si10 H76C 3.4100 . . no Si11 H97A 3.4600 . . no Si11 H67C 3.2400 . . no Si12 H69A 3.1900 . . no Si13 H3B 3.4400 . . no Si13 H1C 3.3400 . . no Si14 H6A 3.0400 . . no Si14 H7A 3.3500 . . no Si15 H12F 3.1200 . . no Si15 H88A 3.5000 . . no Si15 H87A 3.4000 . 2_557 no Si16 H12L 3.4400 . . no N1 N5 3.134(10) . . no N1 N40 3.090(8) . . no N2 Si2 3.710(7) . . no N2 N3 3.188(10) . . no N3 C104 2.998(12) . . no N3 N2 3.188(10) . . no N3 N4 3.284(8) . . no N3 C105 2.992(10) . . no N3 C106 2.961(13) . . no N4 N3 3.284(8) . . no N4 Si2 3.753(6) . . no N4 C103 3.104(10) . . no N5 N40 3.211(9) . . no N5 N1 3.134(10) . . no N6 N39 3.279(9) . . no N7 C20 2.981(12) . . no N7 C21 2.993(12) . . no N7 C22 2.979(12) . . no N7 N8 3.202(8) . . no N8 Li4 3.022(12) . . no N8 Si4 3.782(6) . . no N8 N7 3.202(8) . . no N8 Br4 3.451(6) . . no N8 C19 3.236(11) . . no N9 Br3 3.586(6) . . no N9 Br4 3.405(6) . . no N10 Br3 3.591(6) . . no N12 N16 3.164(8) . . no N12 Br3 3.500(6) . . no N12 Sn7 3.694(6) . . no N13 N15 3.258(8) . . no N13 Si6 3.772(6) . . no N13 N14 3.266(7) . . no N13 C31 3.160(10) . . no N14 C33 2.998(10) . . no N14 N13 3.266(7) . . no N14 C34 3.022(10) . . no N14 N15 3.228(8) . . no N14 C32 2.960(10) . . no N15 Si6 3.776(7) . . no N15 N13 3.258(8) . . no N15 N14 3.228(8) . . no N16 N12 3.164(8) . . no N16 N24 3.100(8) . . no N17 N18 3.145(8) . . no N18 N22 3.202(8) . . no N18 N17 3.145(8) . . no N19 N20 3.261(8) . . no N19 N21 3.214(8) . . no N19 Si8 3.742(6) . . no N19 C43 3.271(10) . . no N20 C44 2.990(11) . . no N20 N21 3.167(9) . . no N20 N19 3.261(8) . . no N20 C45 2.952(10) . . no N20 C46 3.007(10) . . no N21 Sn2 3.903(6) . . no N21 N20 3.167(9) . . no N21 Si8 3.626(6) . . no N21 N19 3.214(8) . . no N21 C43 3.229(11) . . no N22 Sn2 3.672(5) . . no N22 N18 3.202(8) . . no N24 N16 3.100(8) . . no N25 N33 3.271(10) . . no N25 N29 3.050(10) . . no N26 N27 3.227(10) . . no N26 N28 3.205(11) . . no N26 C71 3.286(13) . . no N26 Si10 3.789(8) . . no N27 C74 3.014(13) . . no N27 N26 3.227(10) . . no N27 N28 3.298(11) . . no N27 C75 2.980(14) . . no N27 C76 3.029(17) . . no N28 C71 3.402(14) . . no N28 Si10 3.740(8) . . no N28 N26 3.205(11) . . no N28 N27 3.298(11) . . no N29 N25 3.050(10) . . no N29 Br3 3.516(7) . . no N29 N33 3.165(8) . . no N30 N32 3.265(8) . . no N30 Si12 3.628(6) . . no N30 N31 3.205(8) . . no N31 C69 3.002(10) . . no N31 C68 2.970(11) . . no N31 N30 3.205(8) . . no N31 N32 3.254(8) . . no N31 C70 2.974(11) . . no N32 C66 3.093(10) . . no N32 Si12 3.770(6) . . no N32 N31 3.254(8) . . no N32 N30 3.265(8) . . no N33 N29 3.165(8) . . no N33 Br3 3.595(6) . . no N33 N25 3.271(10) . . no N34 N38 3.218(10) . . no N36 Br1 3.447(6) . . no N36 Br2 3.530(6) . . no N36 C120 3.448(15) . . no N37 N44 3.136(11) . . no N37 Br1 3.539(5) . . no N37 Li1 2.964(15) . . no N38 N34 3.218(10) . . no N39 N6 3.279(9) . . no N40 N5 3.211(9) . . no N40 N1 3.090(8) . . no N41 C2 3.346(15) . . no N41 N43 3.243(9) . . no N41 Si14 3.771(6) . . no N41 N42 3.274(10) . . no N42 C6 3.02(3) . . no N42 C5 2.92(3) . . no N42 N41 3.274(10) . . no N42 C4 2.96(3) . . no N42 C9 3.05(3) . . no N42 C7 2.98(3) . . no N42 N43 3.161(10) . . no N42 C8 3.04(3) . . no N43 N42 3.161(10) . . no N43 C2 3.132(16) . . no N43 N41 3.243(9) . . no N43 Si14 3.661(8) . . no N44 C123 2.985(14) . . no N44 C124 2.996(13) . . no N44 C122 3.002(14) . . no N44 N37 3.136(11) . . no N2 H10H 2.8400 . . no N4 H10H 2.7700 . . no N4 H10J 2.7400 . . no N8 H19A 2.8400 . . no N10 H11D 2.9100 . . no N11 H55A 2.6100 . . no N13 H31C 2.6600 . . no N15 H31A 2.6900 . . no N18 H43A 2.8200 . . no N19 H43A 2.6000 . . no N21 H43C 2.5000 . . no N22 H43C 2.8600 . . no N23 H40A 2.8100 . . no N26 H71A 2.8600 . . no N27 H79B 2.8900 . . no N28 H71C 2.5700 . . no N29 H66B 2.9000 . . no N29 H71C 2.6300 . . no N30 H66B 2.8300 . . no N32 H66A 2.7500 . . no N32 H66B 2.7200 . . no N36 H12B 2.8200 . . no N37 H12B 2.9100 . . no N41 H2A 2.4700 . . no N43 H2A 2.8600 . . no N43 H2C 2.7300 . . no C1 C6 3.19(4) . . no C2 N43 3.132(16) . . no C2 C108 3.515(16) . . no C2 N41 3.346(15) . . no C2 C144 3.58(2) . 2_666 no C3 C7 3.49(4) . . no C6 C1 3.19(4) . . no C7 C3 3.49(4) . . no C10 Sn6 3.891(8) . . no C11 Sn6 3.757(8) . . no C12 Sn6 3.863(8) . . no C17 C20 3.599(16) . . no C18 C21 3.577(17) . . no C19 C24 3.345(12) . . no C19 Br4 3.711(8) . . no C19 N8 3.236(11) . . no C20 C17 3.599(16) . . no C21 C18 3.577(17) . . no C24 C136 3.552(15) . . no C24 Si4 3.984(8) . . no C24 C19 3.345(12) . . no C25 Si4 3.881(8) . . no C25 C135 3.594(17) . . no C30 C34 3.587(11) . . no C31 N13 3.160(10) . . no C34 C30 3.587(11) . . no C35 C43 3.488(11) . . no C35 C94 3.553(11) . . no C35 C89 3.585(10) . . no C36 C94 3.520(12) . . no C36 C89 3.588(11) . . no C37 C93 3.526(13) . . no C39 C39 3.463(11) . 2_657 no C42 C46 3.373(12) . . no C43 C35 3.488(11) . . no C43 N21 3.229(11) . . no C43 N19 3.271(10) . . no C46 C42 3.373(12) . . no C52 Sn1 3.826(8) . . no C54 C115 3.450(10) . . no C61 Sn3 3.928(8) . . no C65 C97 3.549(12) . . no C66 N32 3.093(10) . . no C66 C90 3.378(11) . . no C71 N28 3.402(14) . . no C71 C78 3.458(15) . . no C71 N26 3.286(13) . . no C73 C76 3.392(17) . . no C76 C73 3.392(17) . . no C78 Si10 3.959(10) . . no C78 C71 3.458(15) . . no C79 Si10 3.774(12) . . no C85 C94 3.555(15) . . no C89 C36 3.588(11) . . no C89 C35 3.585(10) . . no C90 Sn4 3.803(8) . . no C90 C66 3.378(11) . . no C91 Sn4 3.652(10) . . no C93 C37 3.526(13) . . no C94 C36 3.520(12) . . no C94 C85 3.555(15) . . no C94 C35 3.553(11) . . no C97 Br4 3.541(9) . . no C97 C65 3.549(12) . . no C1 H6A 2.7300 . . no C1 H6C 2.9900 . . no C101 C106 3.599(14) . . no C102 C112 3.564(12) . . no C102 C105 3.528(13) . . no C3 H4A 3.0800 . . no C3 H7A 2.9800 . . no C103 C113 3.484(11) . . no C103 N4 3.104(10) . . no C105 C102 3.528(13) . . no C6 H1C 2.4000 . . no C106 C101 3.599(14) . . no C107 Br1 3.576(8) . . no C7 H3B 2.8400 . . no C108 C2 3.515(16) . . no C108 Si14 3.888(8) . . no C8 H79A 2.7900 . . no C109 Si14 3.945(11) . . no C9 H10T 2.9100 . . no C10 H13N 2.9300 . 2_666 no C12 H3A 2.8700 . . no C12 H75B 2.9600 . . no C112 C102 3.564(12) . . no C13 H14G 3.0100 . 2_666 no C113 Sn5 3.948(7) . . no C113 C103 3.484(11) . . no C14 H13N 3.0700 . 2_666 no C15 H13N 2.9100 . 2_666 no C115 C54 3.450(10) . . no C17 H21A 3.0500 . . no C17 H20A 2.9100 . . no C118 Sn5 3.695(8) . . no C19 H15A 3.0100 . . no C20 H25A 2.9700 . . no C120 N36 3.448(15) . . no C120 Br1 3.547(13) . . no C21 H18C 2.9400 . . no C21 H11B 2.8600 . 1_665 no C121 C122 3.28(2) . . no C21 H17A 3.0100 . . no C122 C121 3.28(2) . . no C23 H15A 3.0900 . . no C24 H19B 2.7000 . . no C25 H19B 2.9600 . . no C29 H34A 2.9200 . . no C130 Sn3 3.806(11) . 1_455 no C32 H64A 2.9700 . . no C32 H70B 2.9600 . 2_767 no C133 Sn3 3.801(10) . . no C33 H51A 3.0900 . 2_657 no C34 H29C 2.9400 . . no C34 H30B 2.9100 . . no C134 Sn3 3.895(11) . . no C135 C25 3.594(17) . . no C136 C24 3.552(15) . . no C37 H30A 2.8900 . . no C39 H39A 2.9600 . 2_657 no C41 H12J 3.0700 . 1_655 no C42 H46B 3.0900 . . no C42 H46A 3.0200 . . no C44 H58A 2.8400 . . no C144 C2 3.58(2) . 2_666 no C46 H42C 2.6800 . . no C50 H38A 3.0600 . 2_657 no C51 H38A 3.0100 . 2_657 no C52 H38A 3.0500 . 2_657 no C53 H43A 3.0700 . . no C55 H13J 3.0300 . . no C56 H13J 2.9800 . . no C59 H31C 2.9400 . . no C60 H55A 2.9900 . . no C61 H13B 3.0200 . 1_655 no C64 H29A 3.0600 . . no C67 H68A 2.9300 . . no C69 H65B 2.8900 . . no C73 H76A 2.8200 . . no C73 H79B 2.6700 . . no C74 H10A 2.8500 . . no C74 H14H 3.0900 . . no C75 H4B 2.9300 . . no C76 H73B 2.8800 . . no C78 H71A 2.7300 . . no C79 H73A 2.9100 . . no C79 H71A 3.0800 . . no C82 H12B 2.9900 . . no C85 H94A 2.9000 . . no C87 H12I 2.8800 . 2_557 no C88 H12I 2.9400 . 2_557 no C90 H66A 2.6700 . . no C91 H66A 2.9000 . . no C94 H85A 3.0000 . . no C96 H65A 2.8600 . . no C97 H65A 2.9900 . . no C98 H46C 2.8500 . 1_565 no C99 H46C 2.9700 . 1_565 no C99 H45B 3.0600 . 1_565 no C100 H72A 3.0900 . . no C101 H10Q 2.9100 . . no C102 H10O 3.0900 . . no C105 H10F 2.7900 . . no C106 H27A 3.0400 . 2_656 no C108 H2C 2.8300 . . no C109 H1A 2.9700 . . no C112 H10E 2.9100 . . no C113 H10J 2.7800 . . no C115 H13J 3.0400 . . no C116 H10D 3.0300 . 2_656 no C117 H14D 3.0400 . 1_545 no C120 H82A 2.7000 . . no C121 H12J 2.8100 . . no C122 H87A 2.9300 . 2_557 no C122 H12F 2.9400 . . no C122 H12E 2.9600 . . no C123 H41B 3.0200 . 1_455 no C125 H34C 3.0900 . 2_667 no C130 H34C 2.9300 . 2_667 no C132 H8B 3.0400 . 1_655 no C133 H8B 2.9700 . 1_655 no C134 H4C 2.9800 . 1_655 no C137 H11D 3.1000 . . no C138 H22C 3.0800 . . no C138 H75A 3.0100 . 1_655 no C138 H8B 3.0500 . 1_655 no C139 H28A 3.0500 . 2_666 no C141 H45C 3.1000 . 1_565 no C143 H2B 3.0500 . 2_666 no C143 H11F 3.0500 . 1_565 no C144 H2B 2.9700 . 2_666 no C144 H28A 2.8600 . 2_666 no Li7 Br2 3.687(12) . . no H1A C109 2.9700 . . no H1A H2C 2.5700 . . no H1C C6 2.4000 . . no H1C Si13 3.3400 . . no H1C H6A 1.9600 . . no H1C H6C 2.1500 . . no H2A N43 2.8600 . . no H2A Sn8 3.2400 . . no H2A N41 2.4700 . . no H2B C144 2.9700 . 2_666 no H2B C143 3.0500 . 2_666 no H2C H1A 2.5700 . . no H2C C108 2.8300 . . no H2C N43 2.7300 . . no H3A H12A 2.3700 . . no H3A C12 2.8700 . . no H3B H7A 2.1900 . . no H3B Si13 3.4400 . . no H3B C7 2.8400 . . no H3B H4A 2.5300 . . no H3B H6A 2.5600 . . no H4A C3 3.0800 . . no H4A H17A 2.4600 . 2_666 no H4A H3B 2.5300 . . no H4B H8C 1.7500 . . no H4B C75 2.9300 . . no H4B H75A 2.5700 . . no H4B H8B 2.3800 . . no H4C C134 2.9800 . 1_455 no H4C H8B 2.4100 . . no H5B H9B 1.8500 . . no H6A H3B 2.5600 . . no H6A Si14 3.0400 . . no H6A C1 2.7300 . . no H6A H1C 1.9600 . . no H6A H7A 1.3900 . . no H6A H7C 2.4300 . . no H6B H9B 1.9900 . . no H6B H7A 1.8900 . . no H6B H7C 1.6600 . . no H6C C1 2.9900 . . no H6C H1C 2.1500 . . no H7A H6B 1.8900 . . no H7A H3B 2.1900 . . no H7A H6A 1.3900 . . no H7A Si14 3.3500 . . no H7A C3 2.9800 . . no H7C H6B 1.6600 . . no H7C H6A 2.4300 . . no H8B C133 2.9700 . 1_455 no H8B H4C 2.4100 . . no H8B C132 3.0400 . 1_455 no H8B C138 3.0500 . 1_455 no H8B H4B 2.3800 . . no H8B H13L 2.4900 . 1_455 no H8C H79A 2.3100 . . no H8C H4B 1.7500 . . no H9B H5B 1.8500 . . no H9B H6B 1.9900 . . no H9C H10T 2.3900 . . no H10A H74A 2.4600 . . no H10A Sn6 3.4300 . . no H10A C74 2.8500 . . no H10A H74C 2.4600 . . no H10B H10N 2.4500 . . no H10B Si1 3.2800 . . no H10C H10Q 2.5100 . . no H10D C116 3.0300 . 2_656 no H10E C112 2.9100 . . no H10F H10O 2.2800 . . no H10F C105 2.7900 . . no H10H Sn2 3.4300 . . no H10H N4 2.7700 . . no H10H N2 2.8400 . . no H10I H14D 2.4100 . 2_666 no H10J C113 2.7800 . . no H10J N4 2.7400 . . no H10M H76C 2.5600 . 1_545 no H10N Si2 3.3800 . . no H10N H10B 2.4500 . . no H10O C102 3.0900 . . no H10O H10F 2.2800 . . no H10Q H27A 2.5100 . 2_656 no H10Q C101 2.9100 . . no H10Q H10C 2.5100 . . no H10S H45C 2.5200 . . no H10T Sn8 3.4900 . . no H10T C9 2.9100 . . no H10T H9C 2.3900 . . no H11B H21C 2.5800 . 1_445 no H11B H21B 2.5700 . 1_445 no H11B C21 2.8600 . 1_445 no H11C Si1 3.3900 . . no H11C Sn2 3.4400 . . no H11D H13J 2.4500 . . no H11D N10 2.9100 . . no H11D C137 3.1000 . . no H11F H14D 2.4000 . 1_545 no H11F C143 3.0500 . 1_545 no H11G Sn5 3.4900 . . no H12A H3A 2.3700 . . no H12B H82A 2.0300 . . no H12B C82 2.9900 . . no H12B N37 2.9100 . . no H12B N36 2.8200 . . no H12C H82A 2.5700 . . no H12D Br1 2.7400 . . no H12E H12J 2.5500 . . no H12E C122 2.9600 . . no H12F C122 2.9400 . . no H12F H12J 2.3200 . . no H12F H12L 2.5800 . . no H12F Si15 3.1200 . . no H12I H87A 2.2600 . 2_557 no H12I C87 2.8800 . 2_557 no H12I C88 2.9400 . 2_557 no H12I H88A 2.4200 . 2_557 no H12J C121 2.8100 . . no H12J H12F 2.3200 . . no H12J C41 3.0700 . 1_455 no H12J H12E 2.5500 . . no H12L H12F 2.5800 . . no H12L Si16 3.4400 . . no H12L H44C 2.4000 . 1_455 no H12L H41B 2.5800 . 1_455 no H12P H88A 2.5000 . . no H12Q Br4 3.1600 . 1_455 no H12Q H13E 2.3500 . . no H12R H13C 2.5100 . . no H13B C61 3.0200 . 1_455 no H13B Sn3 3.4700 . 1_455 no H13C H12R 2.5100 . . no H13D Sn1 3.1900 . 1_565 no H13E H12Q 2.3500 . . no H13F H13L 2.5400 . . no H13G H20C 2.5500 . 2_766 no H13G H13K 2.4000 . . no H13J H11D 2.4500 . . no H13J C55 3.0300 . . no H13J C56 2.9800 . . no H13J C115 3.0400 . . no H13K H75A 2.3100 . 1_655 no H13K H13G 2.4000 . . no H13L H8B 2.4900 . 1_655 no H13L H13F 2.5400 . . no H13M H61A 2.5200 . . no H13M Sn3 3.4900 . . no H13N C15 2.9100 . 2_666 no H13N H14G 2.4500 . . no H13N C10 2.9300 . 2_666 no H13N C14 3.0700 . 2_666 no H14B H99A 2.5500 . . no H14B H14F 2.3600 . . no H14C H44A 2.5300 . 1_565 no H14D H10I 2.4100 . 2_666 no H14D C117 3.0400 . 1_565 no H14D H11F 2.4000 . 1_565 no H14E H28A 2.5000 . 2_666 no H14F H14B 2.3600 . . no H14F H19C 2.5100 . . no H14G C13 3.0100 . 2_666 no H14G H13N 2.4500 . . no H14H H74C 2.5700 . . no H14H C74 3.0900 . . no H15A C19 3.0100 . . no H15A C23 3.0900 . . no H15A H19B 2.5300 . . no H17A H21A 2.2900 . . no H17A H4A 2.4600 . 2_666 no H17A Si3 3.0900 . . no H17A H20A 2.4900 . . no H17A C21 3.0100 . . no H18C C21 2.9400 . . no H18C H21A 2.6000 . . no H18C H21C 2.5700 . . no H19A Br4 2.8700 . . no H19A Sn3 3.4500 . . no H19A N8 2.8400 . . no H19B C24 2.7000 . . no H19B C25 2.9600 . . no H19B H15A 2.5300 . . no H19C H14F 2.5100 . . no H20A H17A 2.4900 . . no H20A C17 2.9100 . . no H20C H13G 2.5500 . 2_766 no H21A C17 3.0500 . . no H21A H17A 2.2900 . . no H21A Si4 3.2600 . . no H21A H18C 2.6000 . . no H21B H11B 2.5700 . 1_665 no H21C H18C 2.5700 . . no H21C H11B 2.5800 . 1_665 no H22C C138 3.0800 . . no H25A C20 2.9700 . . no H27A C106 3.0400 . 2_656 no H27A H10Q 2.5100 . 2_656 no H28A H14E 2.5000 . 2_666 no H28A C139 3.0500 . 2_666 no H28A C144 2.8600 . 2_666 no H29A C64 3.0600 . . no H29A H64A 2.5000 . . no H29C C34 2.9400 . . no H29C H34A 2.1300 . . no H29C Si5 3.3700 . . no H29C H69C 2.5600 . 2_767 no H30A C37 2.8900 . . no H30B H34B 2.3600 . . no H30B C34 2.9100 . . no H31A Sn4 3.4100 . . no H31A N15 2.6900 . . no H31C N13 2.6600 . . no H31C C59 2.9400 . . no H32A H70B 2.5400 . 2_767 no H32A H64A 2.5000 . . no H32B H70B 2.5900 . 2_767 no H33A H51A 2.4400 . 2_657 no H33A H37A 2.5500 . . no H34A Si6 3.2400 . . no H34A C29 2.9200 . . no H34A H29C 2.1300 . . no H34B H51A 2.5400 . 2_657 no H34B H30B 2.3600 . . no H34C C125 3.0900 . 2_667 no H34C C130 2.9300 . 2_667 no H37A Sn4 3.5000 . . no H37A H33A 2.5500 . . no H38A C52 3.0500 . 2_657 no H38A C50 3.0600 . 2_657 no H38A C51 3.0100 . 2_657 no H39A C39 2.9600 . 2_657 no H40A N23 2.8100 . . no H41B H46B 2.5500 . . no H41B Si7 3.3000 . . no H41B H12L 2.5800 . 1_655 no H41B C123 3.0200 . 1_655 no H42C C46 2.6800 . . no H42C H46B 2.3400 . . no H42C H46A 2.3100 . . no H43A N19 2.6000 . . no H43A N18 2.8200 . . no H43A C53 3.0700 . . no H43C N21 2.5000 . . no H43C Sn5 3.5500 . . no H43C N22 2.8600 . . no H44A H58A 2.4000 . . no H44A H14C 2.5300 . 1_545 no H44C H12L 2.4000 . 1_655 no H45A H49A 2.4900 . . no H45B C99 3.0600 . 1_545 no H45C C141 3.1000 . 1_545 no H45C H10S 2.5200 . . no H46A H42C 2.3100 . . no H46A C42 3.0200 . . no H46B C42 3.0900 . . no H46B Si8 3.2600 . . no H46B H41B 2.5500 . . no H46B H42C 2.3400 . . no H46C C98 2.8500 . 1_545 no H46C C99 2.9700 . 1_545 no H49A H45A 2.4900 . . no H49A Si7 3.4500 . . no H49A Sn5 3.3000 . . no H51A H33A 2.4400 . 2_657 no H51A H34B 2.5400 . 2_657 no H51A C33 3.0900 . 2_657 no H52A Sn1 2.9300 . . no H55A N11 2.6100 . . no H55A C60 2.9900 . . no H58A C44 2.8400 . . no H58A H44A 2.4000 . . no H58A Sn5 3.3000 . . no H61A Sn3 3.0900 . . no H61A H13M 2.5200 . . no H64A Sn4 3.5100 . . no H64A H32A 2.5000 . . no H64A H29A 2.5000 . . no H64A Si6 3.4800 . . no H64A C32 2.9700 . . no H65A C96 2.8600 . . no H65A C97 2.9900 . . no H65B C69 2.8900 . . no H65B H69A 2.4800 . . no H65B H86A 2.4400 . 2_667 no H66A C90 2.6700 . . no H66A C91 2.9000 . . no H66A N32 2.7500 . . no H66A H66C 2.5700 . 2_667 no H66B N29 2.9000 . . no H66B Sn7 3.4400 . . no H66B H71C 2.5300 . . no H66B N30 2.8300 . . no H66B N32 2.7200 . . no H66C H66A 2.5700 . 2_667 no H67A H68A 2.5900 . . no H67C Si11 3.2400 . . no H67C H68A 2.5700 . . no H67C H69A 2.3900 . . no H68A H67C 2.5700 . . no H68A H67A 2.5900 . . no H68A C67 2.9300 . . no H69A H86A 2.5000 . 2_667 no H69A Si12 3.1900 . . no H69A H65B 2.4800 . . no H69A H67C 2.3900 . . no H69C H29C 2.5600 . 2_767 no H70B C32 2.9600 . 2_767 no H70B H32A 2.5400 . 2_767 no H70B H32B 2.5900 . 2_767 no H71A H79B 2.5900 . . no H71A N26 2.8600 . . no H71A C78 2.7300 . . no H71A C79 3.0800 . . no H71C N28 2.5700 . . no H71C N29 2.6300 . . no H71C Sn6 3.4300 . . no H71C H66B 2.5300 . . no H72A C100 3.0900 . . no H72C H76C 2.5300 . . no H72C Si9 3.4500 . . no H73A C79 2.9100 . . no H73A H79B 1.9900 . . no H73B C76 2.8800 . . no H73B H76A 2.3100 . . no H74A H10A 2.4600 . . no H74C H14H 2.5700 . . no H74C H10A 2.4600 . . no H75A H13K 2.3100 . 1_455 no H75A C138 3.0100 . 1_455 no H75A H4B 2.5700 . . no H75B C12 2.9600 . . no H76A Si10 3.4100 . . no H76A C73 2.8200 . . no H76A H73B 2.3100 . . no H76C H10M 2.5600 . 1_565 no H76C Si10 3.4100 . . no H76C H72C 2.5300 . . no H79A C8 2.7900 . . no H79A H8C 2.3100 . . no H79B H73A 1.9900 . . no H79B Si10 2.9100 . . no H79B N27 2.8900 . . no H79B C73 2.6700 . . no H79B H71A 2.5900 . . no H82A H12B 2.0300 . . no H82A H12C 2.5700 . . no H82A C120 2.7000 . . no H85A C94 3.0000 . . no H85A H94A 2.5400 . . no H86A H69A 2.5000 . 2_667 no H86A H65B 2.4400 . 2_667 no H87A Si15 3.4000 . 2_557 no H87A C122 2.9300 . 2_557 no H87A H12I 2.2600 . 2_557 no H88A H12I 2.4200 . 2_557 no H88A Sn1 3.4800 . . no H88A Si15 3.5000 . . no H88A H12P 2.5000 . . no H91A Sn4 3.5400 . . no H94A H85A 2.5400 . . no H94A C85 2.9000 . . no H97A Sn7 3.3600 . . no H97A Si11 3.4600 . . no H99A H14B 2.5500 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C2 H2A N41 0.9600 2.4700 3.346(15) 152.00 . yes C120 H12D Br1 0.9600 2.7400 3.547(13) 142.00 . yes C19 H19A Br4 0.9600 2.8700 3.711(8) 147.00 . yes C43 H43A N19 0.9600 2.6000 3.271(10) 127.00 . yes C43 H43C N21 0.9600 2.5000 3.229(11) 133.00 . yes C55 H55A N11 0.9300 2.6100 3.468(10) 153.00 . yes C71 H71C N28 0.9600 2.5700 3.402(14) 145.00 . yes # END of CIF # Attachment '- iodo compound.cif' # CIF-file generated for Richard Layfield ralr49 R = 0.04 #=============================================================================== data_ralr49 _database_code_depnum_ccdc_archive 'CCDC 816707' #TrackingRef '- iodo compound.cif' _audit_creation_date 'Jan 25 23:07:53 2011' _audit_creation_method 'PLATON
option' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C46 H68 Li4 N9 O7), C4 H8 O, I4 Sn' _chemical_formula_structural ? _chemical_formula_sum 'C96 H144 I4 Li8 N18 O15 Sn' _chemical_formula_iupac ? _chemical_formula_weight 2472.12 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sn Sn 0.0259 5.4591 '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' N N 0.0311 0.0180 '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' I I -0.3257 6.8362 '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' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 1/4-x,1/4+y,1/4+z 4 3/4+x,3/4-y,1/4+z 5 x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 3/4+x,1/4-y,3/4+z 9 1/2+x,y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 1/4+x,3/4-y,3/4+z 13 1/2+x,1/2+y,z 14 1/2-x,1/2-y,z 15 3/4-x,3/4+y,1/4+z 16 1/4+x,1/4-y,1/4+z _cell_length_a 37.5021(5) _cell_length_b 47.4100(7) _cell_length_c 12.6919(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 22565.9(6) _cell_formula_units_Z 8 _cell_measurement_temperature 123(1) _cell_measurement_reflns_used 20385 _cell_measurement_theta_min 3.0024 _cell_measurement_theta_max 74.1026 _cell_special_details ; ; _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.325 _exptl_crystal_size_mid 0.243 _exptl_crystal_size_min 0.216 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.455 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 10016 _exptl_absorpt_coefficient_mu 10.914 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_T_min 0.52623 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 123(1) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator mirrors _diffrn_measurement_device_type 'SuperNova,Single source at offset,Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3546 # number of measured reflections (redundant set) _diffrn_reflns_number 27163 _diffrn_reflns_av_R_equivalents 0.0334 _diffrn_reflns_av_sigmaI/netI 0.0267 _diffrn_reflns_limit_h_min -46 _diffrn_reflns_limit_h_max 45 _diffrn_reflns_limit_k_min -53 _diffrn_reflns_limit_k_max 58 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 74.26 _diffrn_reflns_theta_full 74.26 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measured_fraction_theta_full 0.987 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 9029 # number of observed reflections (> n sig(I)) _reflns_number_gt 8811 _reflns_threshold_expression >2\s(i) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_structure_solution 'SUPERFLIP (Palatinus, Chapuis, 2007)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SXGRAPH (Farrugia, 1999)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating -R-factor-obs 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^)+(0.0600P)^2^+56.3591P] 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_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.006(4) _chemical_absolute_configuration unk _refine_ls_number_reflns 9029 _refine_ls_number_parameters 676 _refine_ls_number_restraints 1 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0359 _refine_ls_R_factor_gt 0.0352 _refine_ls_wR_factor_ref 0.0947 _refine_ls_wR_factor_gt 0.0942 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.954 _refine_diff_density_min -1.187 _refine_diff_density_rms 0.075 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags O1 O Uani 0.50948(7) 0.09943(6) 0.1357(3) 1.000 0.0451(9) . . O2 O Uani 0.50649(10) 0.15730(8) 0.2530(3) 1.000 0.0525(11) . . O3 O Uani 0.52213(7) 0.13015(5) -0.2238(2) 1.000 0.0354(8) . . O4 O Uani 0.61534(7) 0.18844(6) -0.3050(2) 1.000 0.0396(8) . . O5 O Uani 0.60511(9) 0.24287(7) -0.1749(4) 1.000 0.0590(13) . . O6 O Uani 0.39609(8) 0.22380(6) -0.2245(3) 1.000 0.0424(9) . . O7 O Uani 0.40807(8) 0.16696(6) -0.3359(2) 1.000 0.0409(8) . . N1 N Uani 0.46401(8) 0.15126(6) 0.0381(2) 1.000 0.0282(8) . . N2 N Uani 0.46517(7) 0.16157(6) -0.0589(2) 1.000 0.0253(8) . . N3 N Uani 0.43434(7) 0.17333(6) -0.0880(2) 1.000 0.0251(8) . . N4 N Uani 0.55513(8) 0.15374(6) 0.0459(3) 1.000 0.0306(9) . . N5 N Uani 0.55339(7) 0.16791(6) -0.0453(2) 1.000 0.0266(8) . . N6 N Uani 0.58344(8) 0.18158(6) -0.0679(2) 1.000 0.0284(8) . . N7 N Uani 0.47739(7) 0.20808(6) -0.2765(3) 1.000 0.0294(8) . . N8 N Uani 0.50765(7) 0.19809(6) -0.2356(2) 1.000 0.0261(8) . . N9 N Uani 0.53635(7) 0.21174(6) -0.2719(2) 1.000 0.0270(8) . . C1 C Uani 0.43036(9) 0.15632(7) 0.0747(3) 1.000 0.0301(10) . . C2 C Uani 0.41175(8) 0.17038(6) -0.0048(3) 1.000 0.0245(8) . . C3 C Uani 0.37598(9) 0.17866(8) 0.0090(3) 1.000 0.0348(11) . . C4 C Uani 0.36023(11) 0.17204(11) 0.1023(4) 1.000 0.0473(15) . . C5 C Uani 0.37884(13) 0.15741(12) 0.1827(4) 1.000 0.0533(14) . . C6 C Uani 0.41398(12) 0.14968(11) 0.1708(4) 1.000 0.0463(14) . . C7 C Uani 0.58869(10) 0.15834(7) 0.0849(3) 1.000 0.0317(10) . . C8 C Uani 0.60628(10) 0.17577(7) 0.0132(3) 1.000 0.0316(10) . . C9 C Uani 0.64183(11) 0.18391(10) 0.0312(4) 1.000 0.0484(15) . . C10 C Uani 0.65791(13) 0.17389(12) 0.1203(5) 1.000 0.0597(18) . . C11 C Uani 0.64025(14) 0.15627(11) 0.1915(5) 1.000 0.0570(17) . . C12 C Uani 0.60542(13) 0.14829(9) 0.1769(4) 1.000 0.0457(12) . . C13 C Uani 0.48695(9) 0.22882(7) -0.3441(3) 1.000 0.0267(9) . . C14 C Uani 0.52395(9) 0.23112(7) -0.3422(3) 1.000 0.0258(9) . . C15 C Uani 0.54191(10) 0.25089(7) -0.4067(3) 1.000 0.0345(10) . . C16 C Uani 0.52157(12) 0.26750(8) -0.4713(3) 1.000 0.0400(11) . . C17 C Uani 0.48389(12) 0.26551(9) -0.4719(4) 1.000 0.0428(11) . . C18 C Uani 0.46604(11) 0.24642(8) -0.4096(4) 1.000 0.0383(11) . . C19 C Uani 0.53760(12) 0.07938(12) 0.1298(6) 1.000 0.068(2) . . C20 C Uani 0.5208(2) 0.05447(12) 0.0712(6) 1.000 0.081(3) . . C21 C Uani 0.4831(2) 0.05720(17) 0.0858(8) 1.000 0.093(3) . . C22 C Uani 0.47772(12) 0.08329(11) 0.1510(6) 1.000 0.0607(18) . . C23B C Uani 0.5211(3) 0.1447(2) 0.3484(6) 0.600 0.054(3) . . C24B C Uani 0.5288(6) 0.1717(4) 0.4151(12) 0.600 0.097(7) . . C25B C Uani 0.5070(4) 0.1953(3) 0.3720(11) 0.600 0.087(5) . . C26B C Uani 0.5104(4) 0.18886(18) 0.2585(7) 0.600 0.056(3) . . C27 C Uani 0.52171(13) 0.10315(9) -0.1711(5) 1.000 0.0519(15) . . C28 C Uani 0.55894(17) 0.09249(14) -0.1790(7) 1.000 0.083(3) . . C29 C Uani 0.57233(14) 0.10420(14) -0.2807(5) 1.000 0.068(2) . . C30 C Uani 0.54945(15) 0.12948(9) -0.3021(4) 1.000 0.0550(16) . . C31 C Uani 0.64835(11) 0.17433(11) -0.2826(4) 1.000 0.0490(15) . . C32 C Uani 0.65575(12) 0.15624(10) -0.3777(4) 1.000 0.0477(14) . . C33 C Uani 0.63936(19) 0.17279(13) -0.4667(5) 1.000 0.0687(19) . . C34 C Uani 0.61251(12) 0.19190(11) -0.4159(4) 1.000 0.0473(14) . . C35B C Uani 0.6402(3) 0.24837(16) -0.1462(16) 0.600 0.092(6) . . C36 C Uani 0.6467(2) 0.27804(16) -0.1433(10) 1.000 0.117(4) . . C37 C Uani 0.6126(3) 0.28797(18) -0.1070(8) 1.000 0.121(5) . . C38 C Uani 0.5856(2) 0.26903(13) -0.1623(7) 1.000 0.085(3) . . C39 C Uani 0.36297(12) 0.22670(11) -0.2774(6) 1.000 0.0650(18) . . C40 C Uani 0.34937(16) 0.25515(11) -0.2626(8) 1.000 0.081(3) . . C41 C Uani 0.38004(17) 0.27146(11) -0.2116(6) 1.000 0.069(2) . . C42 C Uani 0.40199(16) 0.24857(10) -0.1624(5) 1.000 0.0620(19) . . C43 C Uani 0.40339(13) 0.13796(9) -0.3012(4) 1.000 0.0507(16) . . C44 C Uani 0.43885(15) 0.12374(12) -0.3174(5) 1.000 0.0653(19) . . C45 C Uani 0.45533(17) 0.14017(13) -0.4044(5) 1.000 0.070(2) . . C46 C Uani 0.42911(16) 0.16332(13) -0.4308(4) 1.000 0.0603(17) . . Li1 Li Uani 0.50937(17) 0.13989(14) 0.1143(5) 1.000 0.0333(17) . . Li2 Li Uani 0.51091(15) 0.16426(12) -0.1425(5) 1.000 0.0260(16) . . Li3 Li Uani 0.58469(15) 0.20596(12) -0.2011(5) 1.000 0.0287(16) . . Li4 Li Uani 0.42946(16) 0.19267(12) -0.2286(5) 1.000 0.0300(17) . . C25A C Uiso 0.5269(8) 0.1925(6) 0.358(2) 0.400 0.100(7) . . C26A C Uiso 0.4944(5) 0.1842(5) 0.269(2) 0.400 0.076(6) . . C35A C Uiso 0.6401(5) 0.2519(3) -0.2193(17) 0.400 0.068(4) . . C24A C Uiso 0.5342(11) 0.1632(7) 0.407(3) 0.400 0.101(11) . . C23A C Uiso 0.5057(6) 0.1480(4) 0.3538(18) 0.400 0.072(5) . . O8 O Uani 0.7116(5) 0.2419(4) 0.009(3) 0.500 0.232(17) . . C47 C Uani 0.7355(3) 0.2287(3) 0.0208(12) 1.000 0.133(6) . . C48 C Uani 0.7284(3) 0.2652(3) 0.0291(18) 1.000 0.208(11) . . I1 I Uani 0.25493(1) 0.18350(1) 0.23121(3) 1.000 0.0490(1) . . I2A I Uani 0.19962(2) 0.24762(2) 0.02617(7) 0.500 0.0518(2) . . I2B I Uani 0.18706(2) 0.25164(1) 0.06773(10) 0.500 0.0605(3) . . Sn1 Sn Uani 0.25000 0.25000 0.19725(3) 1.000 0.0432(1) . . H9 H Uiso 0.65390 0.19560 -0.01550 1.000 0.0580 calc R H6 H Uiso 0.42630 0.14050 0.22410 1.000 0.0560 calc R H3 H Uiso 0.36360 0.18830 -0.04340 1.000 0.0420 calc R H4 H Uiso 0.33660 0.17720 0.11370 1.000 0.0570 calc R H5 H Uiso 0.36700 0.15290 0.24490 1.000 0.0640 calc R H17 H Uiso 0.47090 0.27740 -0.51560 1.000 0.0510 calc R H18 H Uiso 0.44130 0.24510 -0.41050 1.000 0.0460 calc R H19A H Uiso 0.54550 0.07380 0.19960 1.000 0.0820 calc R H19B H Uiso 0.55780 0.08690 0.09100 1.000 0.0820 calc R H20A H Uiso 0.52680 0.05510 -0.00310 1.000 0.0970 calc R H20B H Uiso 0.52920 0.03670 0.10010 1.000 0.0970 calc R H21A H Uiso 0.47360 0.04080 0.12200 1.000 0.1120 calc R H21B H Uiso 0.47110 0.05900 0.01840 1.000 0.1120 calc R H22A H Uiso 0.45690 0.09370 0.12720 1.000 0.0730 calc R H22B H Uiso 0.47460 0.07850 0.22470 1.000 0.0730 calc R H23C H Uiso 0.54280 0.13420 0.33390 0.600 0.0650 calc . H23D H Uiso 0.50400 0.13250 0.38270 0.600 0.0650 calc . H24C H Uiso 0.52260 0.16830 0.48820 0.600 0.1170 calc . H24D H Uiso 0.55390 0.17640 0.41150 0.600 0.1170 calc . H25C H Uiso 0.48250 0.19450 0.39570 0.600 0.1040 calc . H25D H Uiso 0.51710 0.21360 0.38940 0.600 0.1040 calc . H26C H Uiso 0.53340 0.19480 0.23170 0.600 0.0680 calc . H26D H Uiso 0.49180 0.19810 0.21820 0.600 0.0680 calc . H27A H Uiso 0.50520 0.09030 -0.20550 1.000 0.0620 calc R H27B H Uiso 0.51470 0.10530 -0.09800 1.000 0.0620 calc R H28A H Uiso 0.55940 0.07200 -0.17980 1.000 0.1000 calc R H28B H Uiso 0.57320 0.09920 -0.12030 1.000 0.1000 calc R H29A H Uiso 0.57000 0.09040 -0.33680 1.000 0.0810 calc R H29B H Uiso 0.59720 0.10960 -0.27470 1.000 0.0810 calc R H30A H Uiso 0.56360 0.14660 -0.29880 1.000 0.0660 calc R H30B H Uiso 0.53900 0.12810 -0.37180 1.000 0.0660 calc R H31A H Uiso 0.64620 0.16280 -0.21980 1.000 0.0590 calc R H31B H Uiso 0.66740 0.18790 -0.27200 1.000 0.0590 calc R H32A H Uiso 0.68120 0.15380 -0.38830 1.000 0.0570 calc R H32B H Uiso 0.64460 0.13790 -0.37090 1.000 0.0570 calc R H33A H Uiso 0.65740 0.18370 -0.50330 1.000 0.0830 calc R H33B H Uiso 0.62790 0.16030 -0.51660 1.000 0.0830 calc R H34A H Uiso 0.61720 0.21140 -0.43500 1.000 0.0570 calc R H34B H Uiso 0.58870 0.18710 -0.43920 1.000 0.0570 calc R H35C H Uiso 0.65620 0.23960 -0.19630 0.600 0.1100 calc . H35D H Uiso 0.64490 0.24030 -0.07730 0.600 0.1100 calc . H36C H Uiso 0.66560 0.28280 -0.09450 0.600 0.1400 . . H36D H Uiso 0.65240 0.28540 -0.21260 0.600 0.1400 . . H37A H Uiso 0.60900 0.30760 -0.12620 1.000 0.1460 calc R H37B H Uiso 0.61070 0.28620 -0.03100 1.000 0.1460 calc R H38A H Uiso 0.56450 0.26640 -0.11950 1.000 0.1020 calc R H38B H Uiso 0.57870 0.27680 -0.23000 1.000 0.1020 calc R H39A H Uiso 0.34600 0.21310 -0.24970 1.000 0.0780 calc R H39B H Uiso 0.36610 0.22300 -0.35200 1.000 0.0780 calc R H40A H Uiso 0.32860 0.25510 -0.21710 1.000 0.0970 calc R H40B H Uiso 0.34290 0.26350 -0.32970 1.000 0.0970 calc R H41A H Uiso 0.39370 0.28180 -0.26380 1.000 0.0830 calc R H41B H Uiso 0.37130 0.28450 -0.15880 1.000 0.0830 calc R H42A H Uiso 0.42700 0.25360 -0.16280 1.000 0.0740 calc R H42B H Uiso 0.39460 0.24540 -0.09010 1.000 0.0740 calc R H43A H Uiso 0.38500 0.12870 -0.34240 1.000 0.0610 calc R H43B H Uiso 0.39660 0.13740 -0.22750 1.000 0.0610 calc R H44A H Uiso 0.45330 0.12470 -0.25400 1.000 0.0780 calc R H44B H Uiso 0.43580 0.10410 -0.33720 1.000 0.0780 calc R H45A H Uiso 0.45940 0.12820 -0.46530 1.000 0.0850 calc R H45B H Uiso 0.47790 0.14810 -0.38220 1.000 0.0850 calc R H46A H Uiso 0.44150 0.18060 -0.44870 1.000 0.0720 calc R H46B H Uiso 0.41410 0.15790 -0.48960 1.000 0.0720 calc R H10 H Uiso 0.68140 0.17900 0.13400 1.000 0.0720 calc R H11 H Uiso 0.65250 0.14980 0.25040 1.000 0.0690 calc R H12 H Uiso 0.59350 0.13690 0.22510 1.000 0.0550 calc R H15 H Uiso 0.56660 0.25250 -0.40520 1.000 0.0410 calc R H16 H Uiso 0.53270 0.28040 -0.51570 1.000 0.0480 calc R H23A H Uiso 0.50980 0.12780 0.35660 0.400 0.0860 calc . H23B H Uiso 0.48280 0.15200 0.38610 0.400 0.0860 calc . H24A H Uiso 0.55760 0.15600 0.38910 0.400 0.1210 calc . H24B H Uiso 0.53120 0.16320 0.48320 0.400 0.1210 calc . H25A H Uiso 0.54800 0.20010 0.32370 0.400 0.1200 calc . H25B H Uiso 0.51840 0.20590 0.41020 0.400 0.1200 calc . H26A H Uiso 0.47070 0.18470 0.29930 0.400 0.0910 calc . H26B H Uiso 0.49550 0.19570 0.20600 0.400 0.0910 calc . H35A H Uiso 0.63830 0.25750 -0.29270 0.400 0.0810 calc . H35B H Uiso 0.65830 0.23750 -0.21160 0.400 0.0810 calc . H36A H Uiso 0.66130 0.27240 -0.08390 0.400 0.1400 calc . H36B H Uiso 0.65900 0.29290 -0.18100 0.400 0.1400 calc . H47A H Uiso 0.73430 0.21500 -0.03590 1.000 0.1590 calc R H47B H Uiso 0.73020 0.21820 0.08460 1.000 0.1590 calc R H48A H Uiso 0.72230 0.26960 0.10150 1.000 0.2510 calc R H48B H Uiso 0.71660 0.27940 -0.01360 1.000 0.2510 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0292(13) 0.0410(15) 0.065(2) 0.0108(14) -0.0020(13) -0.0011(11) O2 0.071(2) 0.0601(19) 0.0265(16) 0.0023(14) -0.0104(14) 0.0132(16) O3 0.0412(14) 0.0285(11) 0.0366(14) -0.0025(10) 0.0083(12) -0.0034(10) O4 0.0272(12) 0.0555(15) 0.0360(15) -0.0041(12) 0.0067(11) 0.0081(11) O5 0.0504(18) 0.0376(15) 0.089(3) -0.0105(16) -0.0049(19) -0.0113(13) O6 0.0345(14) 0.0419(14) 0.0509(18) -0.0027(12) -0.0129(13) 0.0090(11) O7 0.0405(14) 0.0428(14) 0.0395(16) 0.0040(12) -0.0057(12) -0.0007(11) N1 0.0270(14) 0.0338(14) 0.0239(15) 0.0060(11) 0.0027(12) 0.0035(11) N2 0.0214(12) 0.0296(13) 0.0249(14) 0.0025(10) 0.0004(11) -0.0003(10) N3 0.0197(12) 0.0317(13) 0.0240(14) -0.0002(11) -0.0017(11) -0.0024(10) N4 0.0270(14) 0.0351(15) 0.0297(16) 0.0023(11) -0.0032(12) 0.0019(11) N5 0.0231(12) 0.0309(13) 0.0259(14) 0.0002(11) -0.0009(11) 0.0016(10) N6 0.0239(13) 0.0311(13) 0.0302(16) -0.0013(11) -0.0012(12) 0.0012(10) N7 0.0218(12) 0.0341(13) 0.0322(16) 0.0087(12) -0.0017(12) 0.0003(10) N8 0.0217(13) 0.0286(13) 0.0280(15) 0.0063(11) 0.0008(11) 0.0016(10) N9 0.0234(12) 0.0320(13) 0.0257(14) 0.0053(11) 0.0042(12) 0.0003(10) C1 0.0250(16) 0.0361(17) 0.0291(18) 0.0031(14) 0.0046(14) 0.0013(13) C2 0.0224(14) 0.0284(14) 0.0227(16) -0.0017(12) -0.0004(13) -0.0018(11) C3 0.0228(16) 0.0466(19) 0.035(2) -0.0017(15) -0.0005(14) 0.0005(13) C4 0.0260(18) 0.069(3) 0.047(3) -0.005(2) 0.0090(18) 0.0007(17) C5 0.042(2) 0.080(3) 0.038(2) 0.008(2) 0.017(2) 0.003(2) C6 0.041(2) 0.066(3) 0.032(2) 0.0136(19) 0.0066(18) 0.0022(19) C7 0.0302(17) 0.0320(16) 0.033(2) -0.0043(13) -0.0052(15) 0.0058(13) C8 0.0278(17) 0.0340(16) 0.033(2) -0.0057(14) -0.0074(14) 0.0012(13) C9 0.0271(19) 0.059(3) 0.059(3) -0.002(2) -0.0101(19) -0.0047(17) C10 0.036(2) 0.069(3) 0.074(4) -0.003(3) -0.025(2) 0.000(2) C11 0.054(3) 0.061(3) 0.056(3) -0.008(2) -0.032(2) 0.016(2) C12 0.053(2) 0.045(2) 0.039(2) 0.0027(17) -0.016(2) 0.0102(18) C13 0.0271(16) 0.0274(15) 0.0257(17) 0.0004(12) 0.0017(14) 0.0007(12) C14 0.0273(16) 0.0273(14) 0.0229(16) 0.0011(12) 0.0046(13) 0.0017(12) C15 0.0346(17) 0.0308(16) 0.038(2) 0.0035(13) 0.0106(16) -0.0035(13) C16 0.054(2) 0.0291(17) 0.037(2) 0.0091(15) 0.0101(19) -0.0043(15) C17 0.049(2) 0.0364(18) 0.043(2) 0.0150(16) -0.0033(19) 0.0067(16) C18 0.0327(18) 0.0391(18) 0.043(2) 0.0121(16) -0.0057(17) 0.0036(14) C19 0.026(2) 0.069(3) 0.109(5) 0.037(3) -0.003(3) 0.009(2) C20 0.110(5) 0.045(3) 0.088(5) 0.009(3) 0.042(4) 0.011(3) C21 0.072(4) 0.080(4) 0.128(7) -0.033(5) -0.031(5) -0.007(3) C22 0.033(2) 0.054(3) 0.095(4) 0.011(3) 0.010(3) -0.0064(19) C23B 0.052(5) 0.086(6) 0.024(4) 0.026(4) -0.004(4) 0.006(4) C24B 0.133(15) 0.109(14) 0.049(7) -0.011(8) -0.061(9) -0.012(12) C25B 0.097(10) 0.088(8) 0.076(9) -0.039(7) -0.003(7) -0.024(7) C26B 0.095(8) 0.040(4) 0.034(5) 0.000(3) 0.003(5) 0.008(5) C27 0.055(3) 0.0326(19) 0.068(3) 0.0094(19) 0.019(2) -0.0002(17) C28 0.064(3) 0.070(4) 0.116(6) 0.034(4) 0.022(4) 0.019(3) C29 0.050(3) 0.089(4) 0.065(4) 0.002(3) 0.015(3) 0.017(3) C30 0.072(3) 0.044(2) 0.049(3) -0.0005(19) 0.029(2) 0.002(2) C31 0.0310(18) 0.067(3) 0.049(3) -0.012(2) -0.0016(19) 0.0169(18) C32 0.042(2) 0.052(2) 0.049(3) -0.009(2) 0.007(2) 0.0104(18) C33 0.087(4) 0.072(3) 0.047(3) -0.003(2) 0.018(3) 0.035(3) C34 0.039(2) 0.065(3) 0.038(2) 0.002(2) 0.0061(18) 0.0075(19) C35B 0.066(6) 0.032(4) 0.178(16) 0.012(5) -0.067(8) -0.020(4) C36 0.096(6) 0.072(4) 0.182(11) -0.023(6) -0.015(7) -0.047(4) C37 0.182(11) 0.080(5) 0.101(7) -0.027(5) 0.039(7) -0.050(6) C38 0.087(5) 0.060(3) 0.109(6) -0.033(4) 0.003(4) 0.010(3) C39 0.035(2) 0.067(3) 0.093(4) -0.019(3) -0.027(3) 0.018(2) C40 0.057(3) 0.053(3) 0.133(7) -0.001(4) -0.033(4) 0.017(2) C41 0.078(4) 0.041(2) 0.089(4) -0.005(2) -0.017(3) 0.013(2) C42 0.063(3) 0.054(3) 0.069(4) -0.017(2) -0.025(3) 0.011(2) C43 0.057(3) 0.041(2) 0.054(3) 0.0034(19) -0.014(2) -0.0094(18) C44 0.060(3) 0.057(3) 0.079(4) -0.014(3) -0.016(3) -0.002(2) C45 0.064(3) 0.077(4) 0.070(4) -0.031(3) 0.005(3) 0.006(3) C46 0.067(3) 0.078(3) 0.036(3) -0.005(2) -0.002(2) -0.020(3) Li1 0.033(3) 0.039(3) 0.028(3) 0.006(2) -0.002(3) 0.005(2) Li2 0.021(2) 0.029(3) 0.028(3) 0.005(2) 0.000(2) 0.002(2) Li3 0.019(2) 0.032(3) 0.035(3) 0.000(2) 0.001(2) 0.000(2) Li4 0.027(3) 0.031(3) 0.032(3) 0.007(2) -0.001(2) 0.003(2) O8 0.098(10) 0.129(12) 0.47(5) -0.11(2) -0.032(18) 0.038(10) C47 0.084(6) 0.126(8) 0.188(14) 0.027(8) 0.030(7) -0.003(6) C48 0.093(7) 0.140(11) 0.39(3) -0.104(15) -0.010(12) 0.002(7) I1 0.0387(1) 0.0364(1) 0.0718(2) 0.0074(1) -0.0014(1) -0.0032(1) I2A 0.0437(4) 0.0593(4) 0.0525(4) -0.0006(3) 0.0028(3) -0.0015(3) I2B 0.0437(4) 0.0488(4) 0.0889(7) -0.0125(4) -0.0100(4) -0.0016(3) Sn1 0.0482(2) 0.0374(2) 0.0441(2) 0.0000 0.0000 -0.0044(2) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I1 Sn1 3.1874(3) . . yes I2A I2B 0.7325(13) . . yes I2A Sn1 2.8805(9) . . yes I2B Sn1 2.8775(10) . . yes O1 C22 1.429(6) . . yes O1 Li1 1.937(7) . . yes O1 C19 1.422(6) . . yes O2 C26A 1.37(2) . . yes O2 C23B 1.457(9) . . yes O2 C26B 1.505(9) . . yes O2 Li1 1.947(7) . . yes O2 C23A 1.35(2) . . yes O3 C30 1.428(6) . . yes O3 Li2 1.964(6) . . yes O3 C27 1.444(5) . . yes O4 C31 1.436(5) . . yes O4 C34 1.421(6) . . yes O4 Li3 1.937(7) . . yes O5 C38 1.449(7) . . yes O5 Li3 1.939(7) . . yes O5 C35A 1.491(19) . . yes O5 C35B 1.390(13) . . yes O6 Li4 1.936(7) . . yes O6 C39 1.419(6) . . yes O6 C42 1.432(6) . . yes O7 Li4 1.996(7) . . yes O7 C46 1.450(6) . . yes O7 C43 1.454(5) . . yes O8 C48 1.30(2) . . yes O8 C47 1.10(2) . . yes N1 N2 1.325(4) . . yes N1 C1 1.366(5) . . yes N1 Li1 2.030(7) . . yes N2 N3 1.336(4) . . yes N2 Li2 2.021(6) . . yes N3 Li4 2.015(7) . . yes N3 C2 1.361(4) . . yes N4 N5 1.340(4) . . yes N4 C7 1.370(5) . . yes N4 Li1 2.032(7) . . yes N5 Li2 2.022(6) . . yes N5 N6 1.331(4) . . yes N6 Li3 2.049(7) . . yes N6 C8 1.367(5) . . yes N7 C13 1.353(5) . . yes N7 N8 1.335(4) . . yes N7 Li4 2.033(7) . . yes N8 Li2 1.996(7) . . yes N8 N9 1.338(4) . . yes N9 C14 1.363(4) . . yes N9 Li3 2.042(6) . . yes C1 C6 1.402(6) . . no C1 C2 1.396(5) . . no C2 C3 1.409(5) . . no C3 C4 1.360(6) . . no C4 C5 1.418(7) . . no C5 C6 1.376(7) . . no C7 C8 1.395(5) . . no C7 C12 1.409(6) . . no C8 C9 1.407(6) . . no C9 C10 1.367(8) . . no C10 C11 1.398(8) . . no C11 C12 1.373(7) . . no C13 C14 1.392(5) . . no C13 C18 1.415(6) . . no C14 C15 1.415(5) . . no C15 C16 1.369(5) . . no C16 C17 1.416(6) . . no C17 C18 1.376(6) . . no C19 C20 1.531(9) . . no C20 C21 1.432(11) . . no C21 C22 1.502(11) . . no C23A C24A 1.46(4) . . no C23B C24B 1.56(2) . . no C24A C25A 1.55(4) . . no C24B C25B 1.49(2) . . no C25A C26A 1.71(4) . . no C25B C26B 1.478(17) . . no C27 C28 1.488(8) . . no C28 C29 1.492(10) . . no C29 C30 1.499(8) . . no C31 C32 1.507(7) . . no C32 C33 1.507(8) . . no C33 C34 1.500(8) . . no C35A C36 1.59(2) . . no C35B C36 1.428(11) . . no C36 C37 1.439(14) . . no C37 C38 1.525(13) . . no C39 C40 1.454(8) . . no C40 C41 1.530(9) . . no C41 C42 1.498(8) . . no C43 C44 1.505(7) . . no C44 C45 1.486(9) . . no C45 C46 1.511(9) . . no C3 H3 0.9300 . . no C4 H4 0.9300 . . no C5 H5 0.9300 . . no C6 H6 0.9300 . . no C9 H9 0.9300 . . no C10 H10 0.9300 . . no C11 H11 0.9300 . . no C12 H12 0.9300 . . no C15 H15 0.9300 . . no C16 H16 0.9300 . . no C17 H17 0.9300 . . no C18 H18 0.9300 . . no C19 H19B 0.9700 . . no C19 H19A 0.9700 . . no C20 H20B 0.9700 . . no C20 H20A 0.9700 . . no C21 H21A 0.9700 . . no C21 H21B 0.9700 . . no C22 H22A 0.9700 . . no C22 H22B 0.9700 . . no C23A H23A 0.9700 . . no C23A H23B 0.9700 . . no C23B H23C 0.9700 . . no C23B H23D 0.9700 . . no C24A H24A 0.9700 . . no C24A H24B 0.9700 . . no C24B H24C 0.9700 . . no C24B H24D 0.9700 . . no C25A H25B 0.9700 . . no C25A H25A 0.9700 . . no C25B H25D 0.9700 . . no C25B H25C 0.9700 . . no C26A H26B 0.9700 . . no C26A H26A 0.9700 . . no C26B H26D 0.9700 . . no C26B H26C 0.9700 . . no C27 H27B 0.9700 . . no C27 H27A 0.9700 . . no C28 H28A 0.9700 . . no C28 H28B 0.9700 . . no C29 H29B 0.9700 . . no C29 H29A 0.9700 . . no C30 H30A 0.9700 . . no C30 H30B 0.9700 . . no C31 H31B 0.9700 . . no C31 H31A 0.9700 . . no C32 H32A 0.9700 . . no C32 H32B 0.9700 . . no C33 H33A 0.9700 . . no C33 H33B 0.9700 . . no C34 H34A 0.9700 . . no C34 H34B 0.9700 . . no C35A H35B 0.9700 . . no C35A H35A 0.9700 . . no C35B H35D 0.9700 . . no C35B H35C 0.9700 . . no C36 H36C 0.9700 . . no C36 H36D 0.9700 . . no C36 H36A 0.9700 . . no C36 H36B 0.9700 . . no C37 H37A 0.9700 . . no C37 H37B 0.9700 . . no C38 H38B 0.9700 . . no C38 H38A 0.9700 . . no C39 H39A 0.9700 . . no C39 H39B 0.9700 . . no C40 H40A 0.9700 . . no C40 H40B 0.9700 . . no C41 H41B 0.9700 . . no C41 H41A 0.9700 . . no C42 H42B 0.9700 . . no C42 H42A 0.9700 . . no C43 H43B 0.9700 . . no C43 H43A 0.9700 . . no C44 H44A 0.9700 . . no C44 H44B 0.9700 . . no C45 H45A 0.9700 . . no C45 H45B 0.9700 . . no C46 H46B 0.9700 . . no C46 H46A 0.9700 . . no C47 C48 1.75(2) . . no C47 C48 1.388(16) . 14_655 no C47 H47B 0.9700 . . no C47 H47A 0.9700 . . no C48 H48A 0.9700 . . no C48 H48B 0.9700 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I2B I2A Sn1 82.46(10) . . . yes I2A I2B Sn1 82.93(9) . . . yes I2A Sn1 I2B 96.11(3) . . 14_555 yes I1 Sn1 I2B 90.16(2) 14_555 . . yes I2A Sn1 I2B 96.11(3) 14_555 . . yes I2B Sn1 I2B 110.32(3) . . 14_555 yes I1 Sn1 I2A 95.81(2) 14_555 . 14_555 yes I1 Sn1 I2A 95.89(2) 14_555 . . yes I2A Sn1 I2A 82.16(2) . . 14_555 yes I1 Sn1 I2A 95.81(2) . . . yes I1 Sn1 I2B 98.72(2) . . . yes I1 Sn1 I1 164.46(2) . . 14_555 yes I1 Sn1 I2A 95.89(2) . . 14_555 yes I1 Sn1 I2B 90.16(2) . . 14_555 yes I2A Sn1 I2B 14.62(3) . . . yes I1 Sn1 I2B 98.72(2) 14_555 . 14_555 yes I2A Sn1 I2B 14.62(3) 14_555 . 14_555 yes C22 O1 Li1 123.2(3) . . . yes C19 O1 C22 105.5(3) . . . yes C19 O1 Li1 131.0(3) . . . yes C23B O2 C26B 109.4(6) . . . yes C23A O2 Li1 135.9(9) . . . yes C23B O2 Li1 123.8(5) . . . yes C26B O2 Li1 117.3(5) . . . yes C23A O2 C26A 99.0(14) . . . yes C26A O2 Li1 123.2(11) . . . yes C27 O3 Li2 119.0(3) . . . yes C30 O3 Li2 122.5(3) . . . yes C27 O3 C30 108.1(3) . . . yes C31 O4 Li3 125.2(3) . . . yes C34 O4 Li3 125.5(3) . . . yes C31 O4 C34 108.3(3) . . . yes C35B O5 Li3 126.0(4) . . . yes C38 O5 Li3 126.3(4) . . . yes C35A O5 C38 103.9(7) . . . yes C35A O5 Li3 122.8(7) . . . yes C35B O5 C38 106.8(5) . . . yes C39 O6 C42 108.5(4) . . . yes C39 O6 Li4 128.9(4) . . . yes C42 O6 Li4 122.7(4) . . . yes C46 O7 Li4 114.9(3) . . . yes C43 O7 C46 101.8(4) . . . yes C43 O7 Li4 114.8(3) . . . yes C47 O8 C48 93.5(17) . . . yes N2 N1 Li1 120.9(3) . . . yes N2 N1 C1 106.4(3) . . . yes C1 N1 Li1 131.2(3) . . . yes N1 N2 Li2 122.6(3) . . . yes N1 N2 N3 112.5(3) . . . yes N3 N2 Li2 124.3(3) . . . yes N2 N3 Li4 120.9(3) . . . yes C2 N3 Li4 132.7(3) . . . yes N2 N3 C2 106.3(2) . . . yes C7 N4 Li1 132.3(3) . . . yes N5 N4 Li1 119.3(3) . . . yes N5 N4 C7 106.1(3) . . . yes N4 N5 Li2 121.5(3) . . . yes N6 N5 Li2 125.2(3) . . . yes N4 N5 N6 112.9(3) . . . yes N5 N6 Li3 118.2(3) . . . yes C8 N6 Li3 136.1(3) . . . yes N5 N6 C8 105.7(3) . . . yes N8 N7 C13 106.2(3) . . . yes C13 N7 Li4 133.2(3) . . . yes N8 N7 Li4 120.5(3) . . . yes N7 N8 N9 112.2(3) . . . yes N9 N8 Li2 122.9(3) . . . yes N7 N8 Li2 124.6(3) . . . yes N8 N9 Li3 119.9(3) . . . yes C14 N9 Li3 133.0(3) . . . yes N8 N9 C14 106.1(3) . . . yes C2 C1 C6 121.1(3) . . . no N1 C1 C2 107.5(3) . . . yes N1 C1 C6 131.4(3) . . . yes C1 C2 C3 121.3(3) . . . no N3 C2 C3 131.4(3) . . . yes N3 C2 C1 107.4(3) . . . yes C2 C3 C4 117.2(4) . . . no C3 C4 C5 121.7(4) . . . no C4 C5 C6 121.5(5) . . . no C1 C6 C5 117.1(4) . . . no C8 C7 C12 122.0(4) . . . no N4 C7 C8 107.0(3) . . . yes N4 C7 C12 130.9(4) . . . yes N6 C8 C9 131.4(4) . . . yes C7 C8 C9 120.3(4) . . . no N6 C8 C7 108.3(3) . . . yes C8 C9 C10 117.2(4) . . . no C9 C10 C11 122.3(5) . . . no C10 C11 C12 121.9(5) . . . no C7 C12 C11 116.3(4) . . . no N7 C13 C18 130.9(3) . . . yes N7 C13 C14 108.1(3) . . . yes C14 C13 C18 121.1(3) . . . no N9 C14 C13 107.4(3) . . . yes C13 C14 C15 121.1(3) . . . no N9 C14 C15 131.5(3) . . . yes C14 C15 C16 117.5(3) . . . no C15 C16 C17 121.4(4) . . . no C16 C17 C18 121.8(4) . . . no C13 C18 C17 117.1(4) . . . no O1 C19 C20 103.7(4) . . . yes C19 C20 C21 105.9(6) . . . no C20 C21 C22 106.2(6) . . . no O1 C22 C21 104.7(5) . . . yes O2 C23A C24A 105(2) . . . yes O2 C23B C24B 100.6(9) . . . yes C23A C24A C25A 97(3) . . . no C23B C24B C25B 108.4(13) . . . no C24A C25A C26A 101(2) . . . no C24B C25B C26B 98.9(11) . . . no O2 C26A C25A 94.4(15) . . . yes O2 C26B C25B 104.0(8) . . . yes O3 C27 C28 105.0(4) . . . yes C27 C28 C29 104.3(6) . . . no C28 C29 C30 105.2(5) . . . no O3 C30 C29 107.6(4) . . . yes O4 C31 C32 105.4(4) . . . yes C31 C32 C33 103.2(4) . . . no C32 C33 C34 105.4(5) . . . no O4 C34 C33 107.8(4) . . . yes O5 C35A C36 97.6(12) . . . yes O5 C35B C36 110.7(8) . . . yes C35A C36 C37 108.1(9) . . . no C35B C36 C37 100.3(8) . . . no C36 C37 C38 104.5(7) . . . no O5 C38 C37 102.7(6) . . . yes O6 C39 C40 109.6(5) . . . yes C39 C40 C41 105.1(5) . . . no C40 C41 C42 102.9(4) . . . no O6 C42 C41 106.3(5) . . . yes O7 C43 C44 106.0(4) . . . yes C43 C44 C45 103.5(5) . . . no C44 C45 C46 106.0(5) . . . no O7 C46 C45 104.9(4) . . . yes C4 C3 H3 121.00 . . . no C2 C3 H3 122.00 . . . no C5 C4 H4 119.00 . . . no C3 C4 H4 119.00 . . . no C6 C5 H5 119.00 . . . no C4 C5 H5 119.00 . . . no C5 C6 H6 121.00 . . . no C1 C6 H6 121.00 . . . no C10 C9 H9 121.00 . . . no C8 C9 H9 121.00 . . . no C9 C10 H10 119.00 . . . no C11 C10 H10 119.00 . . . no C12 C11 H11 119.00 . . . no C10 C11 H11 119.00 . . . no C7 C12 H12 122.00 . . . no C11 C12 H12 122.00 . . . no C14 C15 H15 121.00 . . . no C16 C15 H15 121.00 . . . no C15 C16 H16 119.00 . . . no C17 C16 H16 119.00 . . . no C16 C17 H17 119.00 . . . no C18 C17 H17 119.00 . . . no C17 C18 H18 122.00 . . . no C13 C18 H18 121.00 . . . no C20 C19 H19B 111.00 . . . no H19A C19 H19B 109.00 . . . no O1 C19 H19A 111.00 . . . no C20 C19 H19A 111.00 . . . no O1 C19 H19B 111.00 . . . no C19 C20 H20A 111.00 . . . no C21 C20 H20A 111.00 . . . no C19 C20 H20B 111.00 . . . no H20A C20 H20B 109.00 . . . no C21 C20 H20B 110.00 . . . no C22 C21 H21A 110.00 . . . no C20 C21 H21B 111.00 . . . no C20 C21 H21A 111.00 . . . no H21A C21 H21B 109.00 . . . no C22 C21 H21B 111.00 . . . no C21 C22 H22B 111.00 . . . no O1 C22 H22A 111.00 . . . no O1 C22 H22B 111.00 . . . no H22A C22 H22B 109.00 . . . no C21 C22 H22A 111.00 . . . no H23A C23A H23B 109.00 . . . no C24A C23A H23A 111.00 . . . no C24A C23A H23B 111.00 . . . no O2 C23A H23B 111.00 . . . no O2 C23A H23A 111.00 . . . no H23C C23B H23D 110.00 . . . no C24B C23B H23C 112.00 . . . no O2 C23B H23D 112.00 . . . no C24B C23B H23D 112.00 . . . no O2 C23B H23C 112.00 . . . no C25A C24A H24B 112.00 . . . no H24A C24A H24B 110.00 . . . no C23A C24A H24B 112.00 . . . no C25A C24A H24A 112.00 . . . no C23A C24A H24A 112.00 . . . no H24C C24B H24D 108.00 . . . no C25B C24B H24D 110.00 . . . no C25B C24B H24C 110.00 . . . no C23B C24B H24D 110.00 . . . no C23B C24B H24C 110.00 . . . no H25A C25A H25B 109.00 . . . no C24A C25A H25A 112.00 . . . no C24A C25A H25B 112.00 . . . no C26A C25A H25B 112.00 . . . no C26A C25A H25A 112.00 . . . no C24B C25B H25D 112.00 . . . no C26B C25B H25D 112.00 . . . no C24B C25B H25C 112.00 . . . no C26B C25B H25C 112.00 . . . no H25C C25B H25D 110.00 . . . no H26A C26A H26B 111.00 . . . no C25A C26A H26A 113.00 . . . no O2 C26A H26B 113.00 . . . no C25A C26A H26B 113.00 . . . no O2 C26A H26A 113.00 . . . no H26C C26B H26D 109.00 . . . no C25B C26B H26D 111.00 . . . no O2 C26B H26D 111.00 . . . no O2 C26B H26C 111.00 . . . no C25B C26B H26C 111.00 . . . no C28 C27 H27B 111.00 . . . no H27A C27 H27B 109.00 . . . no O3 C27 H27B 111.00 . . . no C28 C27 H27A 111.00 . . . no O3 C27 H27A 111.00 . . . no C29 C28 H28B 111.00 . . . no C29 C28 H28A 111.00 . . . no H28A C28 H28B 109.00 . . . no C27 C28 H28B 111.00 . . . no C27 C28 H28A 111.00 . . . no C30 C29 H29B 111.00 . . . no C28 C29 H29A 111.00 . . . no C28 C29 H29B 111.00 . . . no H29A C29 H29B 109.00 . . . no C30 C29 H29A 111.00 . . . no C29 C30 H30A 110.00 . . . no H30A C30 H30B 108.00 . . . no O3 C30 H30A 110.00 . . . no C29 C30 H30B 110.00 . . . no O3 C30 H30B 110.00 . . . no C32 C31 H31B 111.00 . . . no O4 C31 H31A 111.00 . . . no C32 C31 H31A 111.00 . . . no H31A C31 H31B 109.00 . . . no O4 C31 H31B 111.00 . . . no C31 C32 H32A 111.00 . . . no H32A C32 H32B 109.00 . . . no C33 C32 H32B 111.00 . . . no C31 C32 H32B 111.00 . . . no C33 C32 H32A 111.00 . . . no H33A C33 H33B 109.00 . . . no C32 C33 H33A 111.00 . . . no C34 C33 H33A 111.00 . . . no C34 C33 H33B 111.00 . . . no C32 C33 H33B 111.00 . . . no O4 C34 H34A 110.00 . . . no H34A C34 H34B 108.00 . . . no C33 C34 H34B 110.00 . . . no O4 C34 H34B 110.00 . . . no C33 C34 H34A 110.00 . . . no H35A C35A H35B 110.00 . . . no O5 C35A H35B 112.00 . . . no O5 C35A H35A 112.00 . . . no C36 C35A H35B 112.00 . . . no C36 C35A H35A 112.00 . . . no O5 C35B H35C 110.00 . . . no C36 C35B H35D 110.00 . . . no C36 C35B H35C 110.00 . . . no O5 C35B H35D 110.00 . . . no H35C C35B H35D 108.00 . . . no H36A C36 H36B 108.00 . . . no C35A C36 H36B 110.00 . . . no C37 C36 H36D 112.00 . . . no C37 C36 H36C 112.00 . . . no C37 C36 H36A 110.00 . . . no C37 C36 H36B 110.00 . . . no C35B C36 H36D 112.00 . . . no C35B C36 H36C 112.00 . . . no C35A C36 H36A 110.00 . . . no H36C C36 H36D 110.00 . . . no C38 C37 H37B 111.00 . . . no C36 C37 H37B 111.00 . . . no C36 C37 H37A 111.00 . . . no C38 C37 H37A 111.00 . . . no H37A C37 H37B 109.00 . . . no O5 C38 H38A 111.00 . . . no C37 C38 H38B 111.00 . . . no H38A C38 H38B 109.00 . . . no C37 C38 H38A 111.00 . . . no O5 C38 H38B 111.00 . . . no C40 C39 H39A 110.00 . . . no H39A C39 H39B 108.00 . . . no C40 C39 H39B 110.00 . . . no O6 C39 H39A 110.00 . . . no O6 C39 H39B 110.00 . . . no C41 C40 H40B 111.00 . . . no C39 C40 H40B 111.00 . . . no C41 C40 H40A 111.00 . . . no C39 C40 H40A 111.00 . . . no H40A C40 H40B 109.00 . . . no C42 C41 H41B 111.00 . . . no C42 C41 H41A 111.00 . . . no H41A C41 H41B 109.00 . . . no C40 C41 H41A 111.00 . . . no C40 C41 H41B 111.00 . . . no H42A C42 H42B 109.00 . . . no O6 C42 H42A 110.00 . . . no O6 C42 H42B 110.00 . . . no C41 C42 H42B 110.00 . . . no C41 C42 H42A 111.00 . . . no C44 C43 H43A 111.00 . . . no H43A C43 H43B 109.00 . . . no O7 C43 H43B 110.00 . . . no O7 C43 H43A 111.00 . . . no C44 C43 H43B 111.00 . . . no C45 C44 H44A 111.00 . . . no C43 C44 H44B 111.00 . . . no H44A C44 H44B 109.00 . . . no C43 C44 H44A 111.00 . . . no C45 C44 H44B 111.00 . . . no C46 C45 H45A 111.00 . . . no C44 C45 H45B 111.00 . . . no C46 C45 H45B 111.00 . . . no H45A C45 H45B 109.00 . . . no C44 C45 H45A 111.00 . . . no C45 C46 H46A 111.00 . . . no O7 C46 H46B 111.00 . . . no O7 C46 H46A 111.00 . . . no H46A C46 H46B 109.00 . . . no C45 C46 H46B 111.00 . . . no O8 C47 C48 47.6(12) . . . yes C48 C47 C48 86.4(10) . . 14_655 no O8 C48 C47 129.5(16) . . 14_655 yes O8 C48 C47 38.9(10) . . . yes C47 C48 C47 93.0(10) . . 14_655 no H47A C47 H47B 105.00 . . . no O8 C47 H47A 104.00 . . . no C48 C47 H47B 115.00 . . . no C48 C47 H47A 104.00 14_655 . . no C48 C47 H47B 104.00 14_655 . . no O8 C47 H47B 104.00 . . . no C48 C47 H47A 134.00 . . . no C47 C48 H48B 105.00 14_655 . . no O8 C48 H48A 105.00 . . . no H48A C48 H48B 106.00 . . . no C47 C48 H48A 105.00 14_655 . . no O8 C48 H48B 105.00 . . . no C47 C48 H48A 108.00 . . . no C47 C48 H48B 136.00 . . . no N1 Li1 N4 114.7(3) . . . yes O2 Li1 N4 107.2(3) . . . yes O2 Li1 N1 105.8(3) . . . yes O1 Li1 O2 107.0(3) . . . yes O1 Li1 N1 109.4(3) . . . yes O1 Li1 N4 112.2(3) . . . yes O3 Li2 N8 111.3(3) . . . yes O3 Li2 N5 102.8(3) . . . yes N2 Li2 N5 110.7(3) . . . yes N2 Li2 N8 108.0(3) . . . yes N5 Li2 N8 109.9(3) . . . yes O3 Li2 N2 113.9(3) . . . yes O4 Li3 O5 105.6(3) . . . yes O4 Li3 N6 109.5(3) . . . yes O5 Li3 N6 112.1(3) . . . yes O5 Li3 N9 107.8(3) . . . yes O4 Li3 N9 106.6(3) . . . yes N6 Li3 N9 114.8(3) . . . yes O6 Li4 N3 112.5(3) . . . yes O6 Li4 N7 107.8(3) . . . yes O6 Li4 O7 103.0(3) . . . yes O7 Li4 N7 111.8(3) . . . yes N3 Li4 N7 110.4(3) . . . yes O7 Li4 N3 111.3(3) . . . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag I2B I2A Sn1 I1 -67.40(9) . . . 14_555 no I2B I2A Sn1 I2A -162.48(9) . . . 14_555 no I2B I2A Sn1 I2B -166.86(9) . . . 14_555 no I2B I2A Sn1 I1 102.35(9) . . . . no I2A I2B Sn1 I1 -79.49(9) . . . . no I2A I2B Sn1 I2A 17.45(9) . . . 14_555 no I2A I2B Sn1 I2B 13.95(9) . . . 14_555 no I2A I2B Sn1 I1 113.31(9) . . . 14_555 no C22 O1 Li1 N4 -160.0(5) . . . . no Li1 O1 C22 C21 137.8(5) . . . . no C19 O1 Li1 N1 141.4(5) . . . . no C19 O1 Li1 O2 -104.4(6) . . . . no C22 O1 Li1 O2 82.6(5) . . . . no C19 O1 C22 C21 -36.7(7) . . . . no C19 O1 Li1 N4 12.9(7) . . . . no C22 O1 Li1 N1 -31.5(6) . . . . no Li1 O1 C19 C20 -137.4(5) . . . . no C22 O1 C19 C20 36.5(6) . . . . no Li1 O2 C26B C25B 180.0(8) . . . . no C26B O2 Li1 O1 172.9(7) . . . . no C23B O2 Li1 O1 30.2(7) . . . . no C23B O2 Li1 N1 146.8(6) . . . . no C26B O2 Li1 N1 -70.6(7) . . . . no C23B O2 C26B C25B -32.3(12) . . . . no C26B O2 Li1 N4 52.3(8) . . . . no C26B O2 C23B C24B 7.4(12) . . . . no Li1 O2 C23B C24B 152.6(9) . . . . no C23B O2 Li1 N4 -90.4(6) . . . . no C27 O3 C30 C29 -13.7(5) . . . . no C27 O3 Li2 N5 69.0(4) . . . . no C30 O3 Li2 N8 46.0(5) . . . . no Li2 O3 C27 C28 -117.5(5) . . . . no C27 O3 Li2 N8 -173.3(3) . . . . no C30 O3 C27 C28 28.3(6) . . . . no C27 O3 Li2 N2 -50.9(4) . . . . no C30 O3 Li2 N2 168.4(3) . . . . no Li2 O3 C30 C29 130.6(4) . . . . no C30 O3 Li2 N5 -71.7(4) . . . . no C31 O4 Li3 N6 -38.9(5) . . . . no C34 O4 C31 C32 -29.4(5) . . . . no Li3 O4 C31 C32 161.3(3) . . . . no C34 O4 Li3 N9 28.9(5) . . . . no C31 O4 Li3 N9 -163.6(3) . . . . no C34 O4 Li3 O5 -85.5(4) . . . . no C31 O4 C34 C33 15.4(5) . . . . no C34 O4 Li3 N6 153.6(3) . . . . no C31 O4 Li3 O5 82.0(4) . . . . no Li3 O4 C34 C33 -175.3(4) . . . . no C38 O5 Li3 O4 138.6(6) . . . . no Li3 O5 C35B C36 174.5(8) . . . . no C35B O5 Li3 N9 -167.3(11) . . . . no C35B O5 Li3 O4 -53.7(11) . . . . no C35B O5 C38 C37 -8.7(11) . . . . no Li3 O5 C38 C37 160.9(6) . . . . no C38 O5 Li3 N6 -102.2(6) . . . . no C38 O5 C35B C36 -15.9(16) . . . . no C35B O5 Li3 N6 65.5(11) . . . . no C38 O5 Li3 N9 25.1(7) . . . . no Li4 O6 C39 C40 -172.2(5) . . . . no C42 O6 Li4 N3 64.5(5) . . . . no C42 O6 Li4 N7 -57.4(5) . . . . no C39 O6 Li4 N7 123.2(5) . . . . no C42 O6 C39 C40 8.3(7) . . . . no C42 O6 Li4 O7 -175.6(4) . . . . no C39 O6 C42 C41 -23.2(6) . . . . no C39 O6 Li4 O7 4.9(6) . . . . no Li4 O6 C42 C41 157.3(4) . . . . no C39 O6 Li4 N3 -114.9(5) . . . . no Li4 O7 C43 C44 -83.2(4) . . . . no C46 O7 Li4 N7 -0.7(5) . . . . no C43 O7 Li4 N3 -7.0(4) . . . . no Li4 O7 C46 C45 85.0(5) . . . . no C46 O7 Li4 N3 -124.6(4) . . . . no C43 O7 Li4 O6 -127.7(3) . . . . no C43 O7 Li4 N7 116.9(4) . . . . no C43 O7 C46 C45 -39.7(5) . . . . no C46 O7 C43 C44 41.6(5) . . . . no C46 O7 Li4 O6 114.8(4) . . . . no C48 O8 C47 C48 -13(4) . . . 14_655 no C47 O8 C48 C47 24(4) . . . 14_655 no N2 N1 C1 C6 178.8(4) . . . . no Li1 N1 C1 C2 164.8(3) . . . . no C1 N1 Li1 O2 -32.3(5) . . . . no C1 N1 Li1 O1 82.7(5) . . . . no N2 N1 Li1 O2 131.4(3) . . . . no Li1 N1 N2 N3 -166.7(3) . . . . no C1 N1 N2 Li2 171.7(3) . . . . no N2 N1 Li1 O1 -113.7(4) . . . . no Li1 N1 N2 Li2 4.5(5) . . . . no N2 N1 C1 C2 -0.6(4) . . . . no N2 N1 Li1 N4 13.4(5) . . . . no C1 N1 N2 N3 0.5(4) . . . . no C1 N1 Li1 N4 -150.2(3) . . . . no Li1 N1 C1 C6 -15.8(7) . . . . no N1 N2 N3 C2 -0.2(4) . . . . no N3 N2 Li2 O3 -101.9(4) . . . . no N1 N2 Li2 N5 -27.4(4) . . . . no N3 N2 Li2 N8 22.4(4) . . . . no Li2 N2 N3 C2 -171.2(3) . . . . no N1 N2 N3 Li4 176.4(3) . . . . no N1 N2 Li2 O3 88.0(4) . . . . no Li2 N2 N3 Li4 5.4(4) . . . . no N1 N2 Li2 N8 -147.8(3) . . . . no N3 N2 Li2 N5 142.8(3) . . . . no N2 N3 Li4 N7 -27.8(4) . . . . no N2 N3 C2 C1 -0.2(3) . . . . no C2 N3 Li4 O7 -87.5(4) . . . . no N2 N3 Li4 O7 96.8(4) . . . . no N2 N3 Li4 O6 -148.3(3) . . . . no N2 N3 C2 C3 -179.8(3) . . . . no Li4 N3 C2 C1 -176.3(3) . . . . no Li4 N3 C2 C3 4.2(6) . . . . no C2 N3 Li4 O6 27.4(5) . . . . no C2 N3 Li4 N7 147.8(3) . . . . no Li1 N4 N5 N6 164.4(3) . . . . no Li1 N4 C7 C12 19.2(7) . . . . no C7 N4 Li1 O2 39.9(5) . . . . no C7 N4 Li1 N1 157.0(3) . . . . no C7 N4 Li1 O1 -77.4(5) . . . . no N5 N4 C7 C8 0.2(4) . . . . no N5 N4 C7 C12 -178.7(4) . . . . no C7 N4 N5 Li2 172.9(3) . . . . no N5 N4 Li1 N1 -3.2(5) . . . . no N5 N4 Li1 O1 122.4(3) . . . . no N5 N4 Li1 O2 -120.3(3) . . . . no C7 N4 N5 N6 -0.5(4) . . . . no Li1 N4 N5 Li2 -22.2(4) . . . . no Li1 N4 C7 C8 -161.9(4) . . . . no N4 N5 N6 Li3 -177.1(3) . . . . no Li2 N5 N6 C8 -172.6(3) . . . . no N4 N5 Li2 O3 -84.1(4) . . . . no N6 N5 Li2 N8 -30.2(4) . . . . no N6 N5 Li2 N2 -149.5(3) . . . . no N4 N5 N6 C8 0.5(4) . . . . no N4 N5 Li2 N8 157.3(3) . . . . no N4 N5 Li2 N2 38.0(4) . . . . no Li2 N5 N6 Li3 9.9(4) . . . . no N6 N5 Li2 O3 88.4(4) . . . . no Li3 N6 C8 C9 -4.4(7) . . . . no N5 N6 C8 C9 178.6(4) . . . . no N5 N6 Li3 O5 133.2(3) . . . . no C8 N6 Li3 O5 -43.4(5) . . . . no N5 N6 Li3 N9 9.8(4) . . . . no C8 N6 Li3 N9 -166.8(3) . . . . no Li3 N6 C8 C7 176.6(3) . . . . no C8 N6 Li3 O4 73.5(5) . . . . no N5 N6 C8 C7 -0.4(4) . . . . no N5 N6 Li3 O4 -109.9(3) . . . . no N8 N7 Li4 N3 19.8(4) . . . . no C13 N7 N8 Li2 -172.9(3) . . . . no C13 N7 N8 N9 1.2(4) . . . . no N8 N7 C13 C14 -0.3(4) . . . . no Li4 N7 C13 C14 177.0(4) . . . . no N8 N7 Li4 O7 -104.6(4) . . . . no C13 N7 Li4 O6 -34.0(6) . . . . no Li4 N7 N8 Li2 9.4(5) . . . . no Li4 N7 C13 C18 -3.3(7) . . . . no C13 N7 Li4 O7 78.4(5) . . . . no N8 N7 Li4 O6 142.9(3) . . . . no Li4 N7 N8 N9 -176.5(3) . . . . no N8 N7 C13 C18 179.4(4) . . . . no C13 N7 Li4 N3 -157.2(4) . . . . no Li2 N8 N9 Li3 -17.8(4) . . . . no Li2 N8 N9 C14 172.6(3) . . . . no N9 N8 Li2 N2 155.4(3) . . . . no N9 N8 Li2 N5 34.5(4) . . . . no N7 N8 Li2 N5 -152.0(3) . . . . no N7 N8 N9 C14 -1.6(4) . . . . no N7 N8 Li2 N2 -31.1(5) . . . . no N9 N8 Li2 O3 -78.7(4) . . . . no N7 N8 N9 Li3 168.0(3) . . . . no N7 N8 Li2 O3 94.8(4) . . . . no N8 N9 Li3 O5 -131.2(3) . . . . no N8 N9 C14 C15 -178.2(4) . . . . no N8 N9 C14 C13 1.4(4) . . . . no C14 N9 Li3 N6 160.9(3) . . . . no Li3 N9 C14 C13 -166.3(3) . . . . no N8 N9 Li3 N6 -5.5(4) . . . . no C14 N9 Li3 O5 35.2(5) . . . . no Li3 N9 C14 C15 14.1(6) . . . . no C14 N9 Li3 O4 -77.8(4) . . . . no N8 N9 Li3 O4 115.9(3) . . . . no C2 C1 C6 C5 0.5(6) . . . . no C6 C1 C2 C3 0.7(5) . . . . no N1 C1 C2 C3 -179.9(3) . . . . no N1 C1 C6 C5 -178.8(4) . . . . no N1 C1 C2 N3 0.5(4) . . . . no C6 C1 C2 N3 -179.0(4) . . . . no C1 C2 C3 C4 -0.9(5) . . . . no N3 C2 C3 C4 178.6(4) . . . . no C2 C3 C4 C5 0.0(7) . . . . no C3 C4 C5 C6 1.2(8) . . . . no C4 C5 C6 C1 -1.4(8) . . . . no N4 C7 C12 C11 177.9(4) . . . . no C8 C7 C12 C11 -0.9(6) . . . . no N4 C7 C8 C9 -179.0(4) . . . . no N4 C7 C8 N6 0.1(4) . . . . no C12 C7 C8 N6 179.1(3) . . . . no C12 C7 C8 C9 0.0(6) . . . . no C7 C8 C9 C10 0.4(6) . . . . no N6 C8 C9 C10 -178.5(4) . . . . no C8 C9 C10 C11 0.0(8) . . . . no C9 C10 C11 C12 -1.0(9) . . . . no C10 C11 C12 C7 1.4(7) . . . . no C14 C13 C18 C17 0.8(6) . . . . no C18 C13 C14 C15 -0.8(6) . . . . no C18 C13 C14 N9 179.6(3) . . . . no N7 C13 C18 C17 -178.9(4) . . . . no N7 C13 C14 N9 -0.6(4) . . . . no N7 C13 C14 C15 179.0(3) . . . . no C13 C14 C15 C16 -0.4(5) . . . . no N9 C14 C15 C16 179.1(4) . . . . no C14 C15 C16 C17 1.5(6) . . . . no C15 C16 C17 C18 -1.5(7) . . . . no C16 C17 C18 C13 0.3(7) . . . . no O1 C19 C20 C21 -22.4(7) . . . . no C19 C20 C21 C22 0.4(8) . . . . no C20 C21 C22 O1 21.7(8) . . . . no O2 C23B C24B C25B 19.9(15) . . . . no C23B C24B C25B C26B -38.8(15) . . . . no C24B C25B C26B O2 41.9(14) . . . . no O3 C27 C28 C29 -31.4(6) . . . . no C27 C28 C29 C30 22.9(6) . . . . no C28 C29 C30 O3 -6.2(6) . . . . no O4 C31 C32 C33 31.1(5) . . . . no C31 C32 C33 C34 -21.5(5) . . . . no C32 C33 C34 O4 4.7(6) . . . . no O5 C35B C36 C37 34.4(16) . . . . no C35B C36 C37 C38 -38.1(12) . . . . no C36 C37 C38 O5 29.8(9) . . . . no O6 C39 C40 C41 9.6(8) . . . . no C39 C40 C41 C42 -22.7(8) . . . . no C40 C41 C42 O6 28.0(7) . . . . no O7 C43 C44 C45 -26.7(5) . . . . no C43 C44 C45 C46 1.7(6) . . . . no C44 C45 C46 O7 23.6(6) . . . . no C48 C47 C48 C47 8.7(16) 14_655 . . 14_655 no O8 C47 C48 O8 -12(5) . . 14_655 14_655 no C48 C47 C48 O8 170(3) 14_655 . . . no C48 C47 C48 O8 -22(3) . . 14_655 14_655 no C48 C47 C48 C47 -6.9(13) . . 14_655 14_655 no O8 C47 C48 C47 3(4) . . 14_655 14_655 no O8 C47 C48 C47 -162(3) . . . 14_655 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag I2A C21 3.764(9) . 8_454 no I1 H23D 3.3700 . 8_454 no I1 H23A 3.3100 . 8_454 no I1 H31B 3.2900 . 9_455 no I2A H40A 3.2700 . 14_555 no I2A H21A 2.8200 . 8_454 no I2A H20B 3.0100 . 11_554 no I2B H34A 3.2400 . 9_455 no O1 N1 3.237(4) . . no O1 O2 3.124(5) . . no O2 N1 3.172(5) . . no O2 N4 3.204(5) . . no O2 O1 3.124(5) . . no O3 N8 3.270(4) . . no O3 C44 3.355(6) . . no O3 N5 3.116(4) . . no O4 N6 3.255(4) . . no O4 O5 3.088(5) . . no O4 C35A 3.331(16) . . no O4 N9 3.189(4) . . no O5 O4 3.088(5) . . no O5 N9 3.216(5) . . no O6 O7 3.076(4) . . no O6 N7 3.207(4) . . no O7 C39 3.381(6) . . no O7 O6 3.076(4) . . no O3 H44A 2.6200 . . no O3 H45B 2.7400 . . no O4 H30A 2.7800 . . no O8 H40B 2.9000 . 6_655 no O8 H36A 2.6500 . . no N1 O1 3.237(4) . . no N1 O2 3.172(5) . . no N2 N8 3.250(4) . . no N3 C43 3.388(6) . . no N4 O2 3.204(5) . . no N5 O3 3.116(4) . . no N5 N8 3.290(4) . . no N6 O4 3.255(4) . . no N7 O6 3.207(4) . . no N7 C46 3.408(7) . . no N8 O3 3.270(4) . . no N8 N5 3.290(4) . . no N8 N2 3.250(4) . . no N9 O4 3.189(4) . . no N9 O5 3.216(5) . . no N2 H16 2.8100 . 6_655 no N3 H43B 2.8400 . . no N3 H16 2.6800 . 6_655 no N5 H17 2.7700 . 6_655 no N6 H17 2.8900 . 6_655 no N7 H46A 2.8800 . . no C8 C43 3.594(6) . 16_555 no C9 C43 3.591(6) . 16_555 no C9 C44 3.485(7) . 16_555 no C10 C44 3.482(8) . 16_555 no C21 I2A 3.764(9) . 16_555 no C35A I2B 3.23(2) . 9_554 no C37 C46 3.575(11) . 6_655 no C43 C9 3.591(6) . 8_454 no C43 C8 3.594(6) . 8_454 no C44 C9 3.485(7) . 8_454 no C44 C10 3.482(8) . 8_454 no C44 O3 3.355(6) . . no C46 C37 3.575(11) . 6_654 no C1 H11 3.0100 . 8_454 no C5 H37A 2.9700 . 6_655 no C9 H44B 2.8700 . 16_555 no C9 H35D 3.0100 . . no C10 H40B 3.0400 . 6_655 no C11 H43B 2.9900 . 16_555 no C12 H43B 3.0100 . 16_555 no C15 H38B 2.9100 . . no C16 H26B 2.9200 . 6_654 no C16 H26D 2.9500 . 6_654 no C17 H38A 3.0200 . 6_654 no C17 H26B 3.0100 . 6_654 no C18 H38A 2.9600 . 6_654 no C20 H39A 3.0800 . 16_555 no C22 H33A 3.0100 . 8_455 no C23A H45A 3.0300 . 1_556 no C24A H34B 3.0400 . 1_556 no C24B H34B 3.0000 . 1_556 no C25A H42A 3.1000 . 6_655 no C27 H44A 2.9600 . . no C28 H20A 3.1000 . . no C30 H45B 3.0000 . . no C32 H6 3.0100 . 16_554 no C35B H9 3.0500 . . no C36 H48B 3.1000 . . no C38 H26A 3.0800 . 6_654 no C41 H25A 3.0500 . 6_654 no C42 H25A 3.0800 . 6_654 no C44 H31A 3.0500 . 8_454 no C45 H23B 2.9100 . 1_554 no C46 H37B 3.0900 . 6_654 no C48 H36A 2.9200 . . no C48 H28A 3.0900 . 3_655 no C48 H36C 2.9500 . . no Li1 H27B 3.1600 . . no Li2 H44A 3.1900 . . no Li3 H30A 3.1800 . . no H4 H19A 2.5900 . 8_454 no H6 C32 3.0100 . 8_455 no H9 H35D 2.2800 . . no H9 C35B 3.0500 . . no H10 H21B 2.3300 . 16_555 no H11 C1 3.0100 . 16_555 no H12 H23C 2.3500 . . no H15 H38B 2.5500 . . no H16 N3 2.6800 . 6_654 no H16 N2 2.8100 . 6_654 no H17 N5 2.7700 . 6_654 no H17 N6 2.8900 . 6_654 no H19A H4 2.5900 . 16_555 no H20A C28 3.1000 . . no H20A H48A 2.5000 . 7_644 no H20B I2A 3.0100 . 15_545 no H21A I2A 2.8200 . 16_555 no H21B H10 2.3300 . 8_454 no H22B H32A 2.5300 . 8_455 no H23A I1 3.3100 . 16_555 no H23B H26A 1.9600 . . no H23B C45 2.9100 . 1_556 no H23B H45A 2.3700 . 1_556 no H23C H12 2.3500 . . no H23D H45A 2.5600 . 1_556 no H23D I1 3.3700 . 16_555 no H24B H30B 2.5000 . 1_556 no H24C H45B 2.5400 . 1_556 no H24D H26C 2.5600 . . no H24D H34B 2.3600 . 1_556 no H25A H42A 2.3900 . 6_655 no H25A H41A 2.6000 . 6_655 no H25A C41 3.0500 . 6_655 no H25A C42 3.0800 . 6_655 no H25C H46A 2.5900 . 1_556 no H25C H38A 2.5700 . 6_655 no H26A C38 3.0800 . 6_655 no H26A H23B 1.9600 . . no H26B C16 2.9200 . 6_655 no H26B C17 3.0100 . 6_655 no H26C H24D 2.5600 . . no H26D C16 2.9500 . 6_655 no H27B Li1 3.1600 . . no H28A H48B 2.4800 . 7_644 no H28A C48 3.0900 . 7_644 no H28B H43A 2.5700 . 16_555 no H29B H32B 2.5400 . . no H30A Li3 3.1800 . . no H30A O4 2.7800 . . no H30B H24B 2.5000 . 1_554 no H30B H45B 2.4800 . . no H31A C44 3.0500 . 16_555 no H31A H43A 2.5800 . 16_555 no H31A H44B 2.3800 . 16_555 no H31B I1 3.2900 . 9_554 no H31B H35B 2.5000 . . no H32A H22B 2.5300 . 16_554 no H32B H29B 2.5400 . . no H33A C22 3.0100 . 16_554 no H34A I2B 3.2400 . 9_554 no H34B H24D 2.3600 . 1_554 no H34B C24A 3.0400 . 1_554 no H34B C24B 3.0000 . 1_554 no H35A H38B 2.5400 . . no H35A I2B 2.5600 . 9_554 no H35A I2A 3.2900 . 9_554 no H35B H31B 2.5000 . . no H35B I2B 3.0800 . 9_554 no H35D H37B 2.5900 . . no H35D C9 3.0100 . . no H35D H9 2.2800 . . no H36A C48 2.9200 . . no H36A H48B 2.2800 . . no H36A O8 2.6500 . . no H36C C48 2.9500 . . no H36C H48B 2.1800 . . no H37A C5 2.9700 . 6_654 no H37A H46B 2.5400 . 6_655 no H37B H39B 2.4700 . 6_655 no H37B H35D 2.5900 . . no H37B C46 3.0900 . 6_655 no H38A C18 2.9600 . 6_655 no H38A H25C 2.5700 . 6_654 no H38A C17 3.0200 . 6_655 no H38B C15 2.9100 . . no H38B H15 2.5500 . . no H38B H35A 2.5400 . . no H39A C20 3.0800 . 8_454 no H39B H37B 2.4700 . 6_654 no H40A I2A 3.2700 . 14_555 no H40B O8 2.9000 . 6_654 no H40B C10 3.0400 . 6_654 no H41A H25A 2.6000 . 6_654 no H42A H25A 2.3900 . 6_654 no H42A C25A 3.1000 . 6_654 no H43A H28B 2.5700 . 8_454 no H43A H46B 2.5700 . . no H43A H31A 2.5800 . 8_454 no H43B C12 3.0100 . 8_454 no H43B C11 2.9900 . 8_454 no H43B N3 2.8400 . . no H44A O3 2.6200 . . no H44A C27 2.9600 . . no H44A Li2 3.1900 . . no H44B C9 2.8700 . 8_454 no H44B H31A 2.3800 . 8_454 no H45A H23D 2.5600 . 1_554 no H45A C23A 3.0300 . 1_554 no H45A H23B 2.3700 . 1_554 no H45B O3 2.7400 . . no H45B H30B 2.4800 . . no H45B C30 3.0000 . . no H45B H24C 2.5400 . 1_554 no H46A H25C 2.5900 . 1_554 no H46A N7 2.8800 . . no H46B H43A 2.5700 . . no H46B H37A 2.5400 . 6_654 no H48A H20A 2.5000 . 3_655 no H48B C36 3.1000 . . no H48B H36A 2.2800 . . no H48B H28A 2.4800 . 3_655 no H48B H36C 2.1800 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C20 H20B I2A 0.9700 3.0100 3.907(7) 154.00 15_545 yes C21 H21A I2A 0.9700 2.8200 3.764(9) 164.00 16_555 yes #===END