# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Dingxian Jia' _publ_contact_author_email JIADINGXIAN@SUDA.EDU.CN _publ_section_title ; An unprecedented 4-Sn2Se9 ligand: Solvothermal syntheses and characterizations of novel lanthanum selenidostannates [{La(dien)2}4( 4-Sn2Se9)(-Sn2Se6)]? and [La2(en)8(?-Se2)]Sn2Se6 ; _publ_author_name 'Dingxian Jia' # Attachment 'cif_of_compound_1.cif' data_compound_1 _database_code_depnum_ccdc_archive 'CCDC 740325' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H104 La4 N24 Se15 Sn4' _chemical_formula_sum 'C32 H104 La4 N24 Se15 Sn4' _chemical_formula_weight 3040.2 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2527(16) _cell_length_b 13.061(2) _cell_length_c 15.8474(18) _cell_angle_alpha 80.616(12) _cell_angle_beta 73.587(11) _cell_angle_gamma 88.600(14) _cell_volume 2007.9(5) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6764 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 25.0 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.514 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1402 _exptl_absorpt_coefficient_mu 10.139 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1509 _exptl_absorpt_correction_T_max 0.4304 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19154 _diffrn_reflns_av_R_equivalents 0.0730 _diffrn_reflns_av_sigmaI/netI 0.0965 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7030 _reflns_number_gt 5047 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7030 _refine_ls_number_parameters 359 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0806 _refine_ls_R_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.1413 _refine_ls_wR_factor_gt 0.1248 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_restrained_S_all 1.112 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.13512(9) 0.46911(7) 0.41099(7) 0.0327(3) Uani 1 1 d . . . Sn2 Sn 0.71548(9) 0.09641(7) 0.17293(6) 0.0301(3) Uani 1 1 d . . . Se1 Se 0.37720(14) 0.50414(12) 0.40055(11) 0.0425(4) Uani 1 1 d . . . Se2 Se 0.09342(15) 0.37812(13) 0.29762(12) 0.0468(4) Uani 1 1 d . . . Se3 Se -0.00932(15) 0.63054(11) 0.43093(11) 0.0415(4) Uani 1 1 d . . . Se4 Se 0.53773(15) 0.06682(11) 0.31858(10) 0.0394(4) Uani 1 1 d . . . Se5 Se 0.84800(14) 0.25275(11) 0.17343(11) 0.0373(4) Uani 1 1 d . . . Se6 Se 0.61163(13) 0.13292(11) 0.04520(10) 0.0333(4) Uani 1 1 d . . . Se7 Se 1.16014(13) 0.07556(11) -0.16334(10) 0.0355(4) Uani 1 1 d . . . Se8 Se 1.0000 0.0000 0.0000 0.0368(5) Uani 1 2 d S . . La1 La 0.57922(8) 0.30694(6) 0.32911(5) 0.0296(2) Uani 1 1 d . . . La2 La 0.83436(7) 0.08540(6) -0.12266(6) 0.0285(2) Uani 1 1 d . . . N1 N 0.3301(12) 0.2270(10) 0.4119(10) 0.055(4) Uani 1 1 d . . . H1A H 0.2696 0.2777 0.4095 0.066 Uiso 1 1 calc R . . H1B H 0.3125 0.1787 0.3819 0.066 Uiso 1 1 calc R . . N2 N 0.5205(15) 0.2672(10) 0.5083(8) 0.055(4) Uani 1 1 d . . . H2 H 0.5445 0.3247 0.5265 0.066 Uiso 1 1 calc R . . N3 N 0.7733(13) 0.2144(10) 0.3942(9) 0.051(3) Uani 1 1 d . . . H3A H 0.7859 0.1509 0.3786 0.062 Uiso 1 1 calc R . . H3B H 0.8516 0.2511 0.3687 0.062 Uiso 1 1 calc R . . N4 N 0.7349(12) 0.4549(10) 0.3552(9) 0.047(3) Uani 1 1 d . . . H4A H 0.7031 0.4652 0.4121 0.056 Uiso 1 1 calc R . . H4B H 0.8200 0.4312 0.3476 0.056 Uiso 1 1 calc R . . N5 N 0.6251(11) 0.4785(8) 0.2069(8) 0.037(3) Uani 1 1 d . . . H5 H 0.5540 0.5196 0.2273 0.044 Uiso 1 1 calc R . . N6 N 0.4564(11) 0.3165(8) 0.2002(8) 0.034(3) Uani 1 1 d . . . H6A H 0.4825 0.2617 0.1721 0.041 Uiso 1 1 calc R . . H6B H 0.3662 0.3090 0.2262 0.041 Uiso 1 1 calc R . . N7 N 0.9413(11) 0.2526(9) -0.0834(10) 0.048(3) Uani 1 1 d . . . H7A H 0.9144 0.2497 -0.0238 0.057 Uiso 1 1 calc R . . H7B H 1.0324 0.2481 -0.1000 0.057 Uiso 1 1 calc R . . N8 N 0.7397(12) 0.2740(9) -0.1774(9) 0.046(3) Uani 1 1 d . . . H8 H 0.7863 0.2924 -0.2359 0.055 Uiso 1 1 calc R . . N9 N 0.6054(12) 0.0820(9) -0.1774(9) 0.049(3) Uani 1 1 d . . . H9A H 0.6194 0.0413 -0.2197 0.059 Uiso 1 1 calc R . . H9B H 0.5367 0.0529 -0.1309 0.059 Uiso 1 1 calc R . . N10 N 0.9391(14) 0.1226(10) -0.3054(9) 0.057(4) Uani 1 1 d . . . H10A H 0.8734 0.1483 -0.3298 0.068 Uiso 1 1 calc R . . H10B H 1.0061 0.1711 -0.3203 0.068 Uiso 1 1 calc R . . N11 N 0.8840(11) -0.0848(8) -0.2042(8) 0.038(3) Uani 1 1 d . . . H11 H 0.9657 -0.1082 -0.1981 0.046 Uiso 1 1 calc R . . N12 N 0.7125(10) -0.0881(8) -0.0295(8) 0.036(3) Uani 1 1 d . . . H12A H 0.7154 -0.0910 0.0270 0.043 Uiso 1 1 calc R . . H12B H 0.6244 -0.0849 -0.0288 0.043 Uiso 1 1 calc R . . C1 C 0.3089(18) 0.1801(16) 0.5043(15) 0.075(6) Uani 1 1 d . . . H1C H 0.3492 0.1121 0.5070 0.089 Uiso 1 1 calc R . . H1D H 0.2122 0.1711 0.5336 0.089 Uiso 1 1 calc R . . C2 C 0.371(2) 0.2465(16) 0.5523(12) 0.083(7) Uani 1 1 d . . . H2A H 0.3251 0.3120 0.5543 0.099 Uiso 1 1 calc R . . H2B H 0.3587 0.2120 0.6132 0.099 Uiso 1 1 calc R . . C3 C 0.602(3) 0.1813(18) 0.5361(15) 0.099(8) Uani 1 1 d . . . H3C H 0.5858 0.1714 0.6003 0.118 Uiso 1 1 calc R . . H3D H 0.5755 0.1177 0.5205 0.118 Uiso 1 1 calc R . . C4 C 0.744(2) 0.2034(16) 0.4931(14) 0.082(6) Uani 1 1 d . . . H4C H 0.7970 0.1477 0.5141 0.099 Uiso 1 1 calc R . . H4D H 0.7700 0.2671 0.5087 0.099 Uiso 1 1 calc R . . C5 C 0.7416(15) 0.5540(13) 0.2976(11) 0.048(4) Uani 1 1 d . . . H5A H 0.8212 0.5931 0.2970 0.058 Uiso 1 1 calc R . . H5B H 0.6618 0.5933 0.3211 0.058 Uiso 1 1 calc R . . C6 C 0.7488(15) 0.5411(13) 0.2043(11) 0.055(5) Uani 1 1 d . . . H6C H 0.8310 0.5054 0.1788 0.066 Uiso 1 1 calc R . . H6D H 0.7505 0.6085 0.1677 0.066 Uiso 1 1 calc R . . C7 C 0.6130(17) 0.4622(12) 0.1187(11) 0.054(4) Uani 1 1 d . . . H7C H 0.6196 0.5283 0.0795 0.065 Uiso 1 1 calc R . . H7D H 0.6862 0.4191 0.0914 0.065 Uiso 1 1 calc R . . C8 C 0.4798(15) 0.4107(12) 0.1318(12) 0.052(5) Uani 1 1 d . . . H8A H 0.4079 0.4592 0.1495 0.062 Uiso 1 1 calc R . . H8B H 0.4759 0.3922 0.0758 0.062 Uiso 1 1 calc R . . C9 C 0.9058(15) 0.3537(12) -0.1243(12) 0.049(4) Uani 1 1 d . . . H9C H 0.9686 0.3719 -0.1833 0.059 Uiso 1 1 calc R . . H9D H 0.9169 0.4054 -0.0892 0.059 Uiso 1 1 calc R . . C10 C 0.7663(16) 0.3576(13) -0.1321(15) 0.072(6) Uani 1 1 d . . . H10C H 0.7527 0.4242 -0.1654 0.086 Uiso 1 1 calc R . . H10D H 0.7024 0.3509 -0.0731 0.086 Uiso 1 1 calc R . . C11 C 0.595(2) 0.2677(18) -0.1746(18) 0.067(8) Uani 1 1 d . . . H11A H 0.5402 0.2593 -0.1129 0.117 Uiso 1 1 calc R . . H11B H 0.5706 0.3327 -0.2051 0.117 Uiso 1 1 calc R . . C12 C 0.5629(19) 0.1861(13) -0.2136(14) 0.065(5) Uani 1 1 d . . . H12C H 0.6063 0.2005 -0.2773 0.078 Uiso 1 1 calc R . . H12D H 0.4654 0.1841 -0.2048 0.078 Uiso 1 1 calc R . . C13 C 0.9938(18) 0.0284(13) -0.3434(12) 0.061(5) Uani 1 1 d . . . H13A H 1.0043 0.0404 -0.4070 0.073 Uiso 1 1 calc R . . H13B H 1.0826 0.0140 -0.3344 0.073 Uiso 1 1 calc R . . C14 C 0.9008(16) -0.0624(13) -0.3002(11) 0.051(4) Uani 1 1 d . . . H14A H 0.8128 -0.0485 -0.3106 0.061 Uiso 1 1 calc R . . H14B H 0.9370 -0.1227 -0.3268 0.061 Uiso 1 1 calc R . . C15 C 0.7842(13) -0.1691(9) -0.1566(11) 0.038(4) Uani 1 1 d . . . H15A H 0.8149 -0.2329 -0.1790 0.045 Uiso 1 1 calc R . . H15B H 0.6976 -0.1525 -0.1682 0.045 Uiso 1 1 calc R . . C16 C 0.7657(14) -0.1853(10) -0.0591(9) 0.033(3) Uani 1 1 d . . . H16A H 0.7020 -0.2424 -0.0293 0.040 Uiso 1 1 calc R . . H16B H 0.8517 -0.2007 -0.0462 0.040 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.0233(5) 0.0379(6) 0.0387(6) -0.0150(5) -0.0062(4) -0.0020(4) Sn2 0.0227(5) 0.0381(6) 0.0321(6) -0.0126(4) -0.0082(4) 0.0001(4) Se1 0.0231(7) 0.0513(10) 0.0545(11) -0.0241(8) -0.0038(7) -0.0037(6) Se2 0.0358(8) 0.0626(11) 0.0511(11) -0.0327(9) -0.0137(8) 0.0016(7) Se3 0.0380(8) 0.0365(8) 0.0443(10) -0.0032(7) -0.0043(7) 0.0011(6) Se4 0.0392(9) 0.0408(9) 0.0339(9) -0.0105(7) -0.0006(7) -0.0028(7) Se5 0.0276(8) 0.0403(9) 0.0460(10) -0.0148(7) -0.0091(7) -0.0019(6) Se6 0.0240(7) 0.0453(9) 0.0341(9) -0.0119(7) -0.0109(6) 0.0014(6) Se7 0.0255(7) 0.0385(8) 0.0437(9) -0.0113(7) -0.0094(7) 0.0033(6) Se8 0.0273(10) 0.0427(12) 0.0469(14) -0.0118(10) -0.0185(10) 0.0009(9) La1 0.0251(4) 0.0330(5) 0.0321(5) -0.0090(4) -0.0081(4) -0.0024(3) La2 0.0236(4) 0.0295(5) 0.0345(5) -0.0084(4) -0.0097(4) -0.0009(3) N1 0.040(8) 0.051(8) 0.065(10) -0.018(8) 0.005(7) 0.006(6) N2 0.080(10) 0.055(9) 0.026(8) 0.000(6) -0.012(7) -0.013(8) N3 0.059(9) 0.056(8) 0.051(9) -0.011(7) -0.033(7) 0.005(7) N4 0.036(7) 0.056(9) 0.055(9) -0.015(7) -0.021(7) -0.014(6) N5 0.042(7) 0.017(6) 0.057(9) -0.015(6) -0.017(6) -0.002(5) N6 0.029(6) 0.036(7) 0.041(7) -0.010(6) -0.013(6) 0.004(5) N7 0.023(6) 0.048(8) 0.079(10) -0.024(7) -0.017(7) -0.005(5) N8 0.037(7) 0.035(7) 0.066(10) 0.000(7) -0.022(7) 0.006(6) N9 0.044(8) 0.056(9) 0.052(9) -0.022(7) -0.011(7) -0.015(6) N10 0.070(9) 0.043(8) 0.051(9) 0.008(7) -0.014(8) -0.014(7) N11 0.033(7) 0.039(7) 0.053(9) -0.016(6) -0.025(6) 0.000(5) N12 0.017(6) 0.049(7) 0.045(8) -0.010(6) -0.012(5) -0.001(5) C1 0.050(11) 0.080(14) 0.089(17) -0.012(13) -0.013(11) -0.009(10) C2 0.099(16) 0.081(14) 0.036(11) -0.004(10) 0.031(11) -0.010(12) C3 0.13(2) 0.088(17) 0.072(16) 0.025(13) -0.041(16) -0.005(15) C4 0.116(19) 0.072(14) 0.065(15) 0.003(11) -0.045(14) -0.009(13) C5 0.035(9) 0.071(12) 0.044(10) -0.012(9) -0.016(8) -0.012(8) C6 0.032(9) 0.066(11) 0.058(12) -0.001(9) -0.005(8) -0.016(8) C7 0.067(12) 0.042(10) 0.054(12) -0.001(8) -0.022(9) 0.010(8) C8 0.047(10) 0.058(11) 0.083(13) -0.043(10) -0.035(10) 0.016(8) C9 0.039(9) 0.044(10) 0.066(12) -0.017(9) -0.013(8) 0.005(7) C10 0.051(11) 0.040(10) 0.132(19) -0.001(11) -0.045(12) 0.001(8) C11 0.050(16) 0.042(17) 0.14(2) -0.017(16) -0.031(16) 0.013(12) C12 0.072(13) 0.049(11) 0.079(14) 0.000(10) -0.036(11) 0.005(9) C13 0.066(12) 0.068(12) 0.061(13) -0.038(10) -0.023(10) 0.013(10) C14 0.051(10) 0.056(10) 0.055(12) -0.009(9) -0.028(9) -0.012(8) C15 0.025(7) 0.018(7) 0.072(12) -0.006(7) -0.017(7) -0.004(5) C16 0.035(8) 0.037(8) 0.026(8) -0.011(6) -0.003(6) 0.000(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 Se2 2.4450(18) . ? Sn1 Se1 2.4892(17) . ? Sn1 Se3 2.5571(17) . ? Sn1 Se3 2.6127(19) 2_566 ? Sn2 Se5 2.4825(17) . ? Sn2 Se4 2.4828(18) . ? Sn2 Se6 2.5173(17) . ? Sn2 Se7 2.5606(17) 2_755 ? Se1 La1 3.4016(17) . ? Se3 Sn1 2.6127(19) 2_566 ? Se4 La1 3.2126(17) . ? Se5 La1 3.2884(17) . ? Se6 La2 3.1166(16) . ? Se7 Sn2 2.5606(16) 2_755 ? Se7 La2 3.2214(16) . ? Se8 Se7 2.6860(16) 2_755 ? Se8 La2 2.9955(9) 2_755 ? Se8 La2 2.9955(9) . ? La1 N5 2.667(11) . ? La1 N3 2.669(12) . ? La1 N1 2.670(12) . ? La1 N6 2.672(11) . ? La1 N4 2.690(11) . ? La1 N2 2.696(12) . ? La2 N12 2.623(11) . ? La2 N7 2.703(11) . ? La2 N11 2.716(11) . ? La2 N8 2.725(11) . ? La2 N9 2.727(12) . ? La2 N10 2.754(13) . ? N1 C1 1.45(2) . ? N1 H1A 0.9000 . ? N1 H1B 0.9000 . ? N2 C3 1.47(2) . ? N2 C2 1.50(2) . ? N2 H2 0.9100 . ? N3 C4 1.49(2) . ? N3 H3A 0.9000 . ? N3 H3B 0.9000 . ? N4 C5 1.448(19) . ? N4 H4A 0.9000 . ? N4 H4B 0.9000 . ? N5 C7 1.49(2) . ? N5 C6 1.512(17) . ? N5 H5 0.9100 . ? N6 C8 1.475(19) . ? N6 H6A 0.9000 . ? N6 H6B 0.9000 . ? N7 C9 1.458(18) . ? N7 H7A 0.9000 . ? N7 H7B 0.9000 . ? N8 C10 1.47(2) . ? N8 C11 1.48(2) . ? N8 H8 0.9100 . ? N9 C12 1.492(19) . ? N9 H9A 0.9000 . ? N9 H9B 0.9000 . ? N10 C13 1.486(19) . ? N10 H10A 0.9000 . ? N10 H10B 0.9000 . ? N11 C14 1.463(19) . ? N11 C15 1.476(16) . ? N11 H11 0.9100 . ? N12 C16 1.464(16) . ? N12 H12A 0.9000 . ? N12 H12B 0.9000 . ? C1 C2 1.50(3) . ? C1 H1C 0.9700 . ? C1 H1D 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.43(3) . ? C3 H3C 0.9700 . ? C3 H3D 0.9700 . ? C4 H4C 0.9700 . ? C4 H4D 0.9700 . ? C5 C6 1.50(2) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6C 0.9700 . ? C6 H6D 0.9700 . ? C7 C8 1.48(2) . ? C7 H7C 0.9700 . ? C7 H7D 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.47(2) . ? C9 H9C 0.9700 . ? C9 H9D 0.9700 . ? C10 H10C 0.9700 . ? C10 H10D 0.9700 . ? C11 C12 1.40(3) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12C 0.9700 . ? C12 H12D 0.9700 . ? C13 C14 1.48(2) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.48(2) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? 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 Se2 Sn1 Se1 116.62(6) . . ? Se2 Sn1 Se3 112.42(7) . . ? Se1 Sn1 Se3 112.10(6) . . ? Se2 Sn1 Se3 109.23(7) . 2_566 ? Se1 Sn1 Se3 110.39(7) . 2_566 ? Se3 Sn1 Se3 93.70(6) . 2_566 ? Se5 Sn2 Se4 106.02(6) . . ? Se5 Sn2 Se6 108.46(6) . . ? Se4 Sn2 Se6 111.32(6) . . ? Se5 Sn2 Se7 117.91(6) . 2_755 ? Se4 Sn2 Se7 104.99(6) . 2_755 ? Se6 Sn2 Se7 108.10(6) . 2_755 ? Sn1 Se1 La1 111.56(5) . . ? Sn1 Se3 Sn1 86.30(6) . 2_566 ? Sn2 Se4 La1 87.24(5) . . ? Sn2 Se5 La1 85.57(5) . . ? Sn2 Se6 La2 106.23(5) . . ? Sn2 Se7 La2 121.60(6) 2_755 . ? Se7 Se8 La2 68.83(3) 2_755 2_755 ? Se7 Se8 La2 111.17(3) 2_755 . ? La2 Se8 La2 180.00(4) 2_755 . ? N5 La1 N3 122.9(4) . . ? N5 La1 N1 122.8(4) . . ? N3 La1 N1 113.9(4) . . ? N5 La1 N6 63.2(3) . . ? N3 La1 N6 144.6(4) . . ? N1 La1 N6 75.3(4) . . ? N5 La1 N4 64.3(4) . . ? N3 La1 N4 71.7(4) . . ? N1 La1 N4 135.0(4) . . ? N6 La1 N4 127.4(4) . . ? N5 La1 N2 134.9(4) . . ? N3 La1 N2 64.2(4) . . ? N1 La1 N2 65.5(4) . . ? N6 La1 N2 140.1(4) . . ? N4 La1 N2 80.2(4) . . ? N5 La1 Se4 132.8(2) . . ? N3 La1 Se4 77.1(3) . . ? N1 La1 Se4 64.7(3) . . ? N6 La1 Se4 77.0(2) . . ? N4 La1 Se4 148.1(3) . . ? N2 La1 Se4 91.9(3) . . ? N5 La1 Se5 76.0(2) . . ? N3 La1 Se5 66.8(3) . . ? N1 La1 Se5 137.7(3) . . ? N6 La1 Se5 83.6(2) . . ? N4 La1 Se5 86.8(3) . . ? N2 La1 Se5 131.0(3) . . ? Se4 La1 Se5 75.18(4) . . ? N5 La1 Se1 68.0(2) . . ? N3 La1 Se1 128.4(3) . . ? N1 La1 Se1 72.4(3) . . ? N6 La1 Se1 86.9(2) . . ? N4 La1 Se1 71.3(3) . . ? N2 La1 Se1 75.1(3) . . ? Se4 La1 Se1 136.61(4) . . ? Se5 La1 Se1 143.19(5) . . ? N12 La2 N7 134.8(4) . . ? N12 La2 N11 63.8(3) . . ? N7 La2 N11 146.6(3) . . ? N12 La2 N8 132.8(3) . . ? N7 La2 N8 63.4(4) . . ? N11 La2 N8 129.8(4) . . ? N12 La2 N9 77.7(4) . . ? N7 La2 N9 126.0(4) . . ? N11 La2 N9 80.6(3) . . ? N8 La2 N9 64.0(4) . . ? N12 La2 N10 124.9(4) . . ? N7 La2 N10 99.1(4) . . ? N11 La2 N10 63.9(4) . . ? N8 La2 N10 74.4(4) . . ? N9 La2 N10 78.1(4) . . ? N12 La2 Se8 73.4(2) . . ? N7 La2 Se8 74.4(3) . . ? N11 La2 Se8 90.6(2) . . ? N8 La2 Se8 136.9(3) . . ? N9 La2 Se8 150.7(3) . . ? N10 La2 Se8 122.9(3) . . ? N12 La2 Se6 70.3(2) . . ? N7 La2 Se6 77.4(3) . . ? N11 La2 Se6 132.6(3) . . ? N8 La2 Se6 75.7(3) . . ? N9 La2 Se6 78.6(3) . . ? N10 La2 Se6 147.9(3) . . ? Se8 La2 Se6 87.40(4) . . ? N12 La2 Se7 112.2(2) . . ? N7 La2 Se7 67.7(2) . . ? N11 La2 Se7 79.6(2) . . ? N8 La2 Se7 114.8(3) . . ? N9 La2 Se7 150.5(3) . . ? N10 La2 Se7 73.6(3) . . ? Se8 La2 Se7 51.04(3) . . ? Se6 La2 Se7 130.79(5) . . ? C1 N1 La1 115.1(11) . . ? C1 N1 H1A 108.5 . . ? La1 N1 H1A 108.5 . . ? C1 N1 H1B 108.5 . . ? La1 N1 H1B 108.5 . . ? H1A N1 H1B 107.5 . . ? C3 N2 C2 111.4(15) . . ? C3 N2 La1 110.3(12) . . ? C2 N2 La1 112.3(11) . . ? C3 N2 H2 107.5 . . ? C2 N2 H2 107.5 . . ? La1 N2 H2 107.5 . . ? C4 N3 La1 114.5(11) . . ? C4 N3 H3A 108.6 . . ? La1 N3 H3A 108.6 . . ? C4 N3 H3B 108.6 . . ? La1 N3 H3B 108.6 . . ? H3A N3 H3B 107.6 . . ? C5 N4 La1 115.6(9) . . ? C5 N4 H4A 108.4 . . ? La1 N4 H4A 108.4 . . ? C5 N4 H4B 108.4 . . ? La1 N4 H4B 108.4 . . ? H4A N4 H4B 107.4 . . ? C7 N5 C6 115.5(12) . . ? C7 N5 La1 113.8(8) . . ? C6 N5 La1 113.6(9) . . ? C7 N5 H5 104.1 . . ? C6 N5 H5 104.1 . . ? La1 N5 H5 104.1 . . ? C8 N6 La1 117.9(8) . . ? C8 N6 H6A 107.8 . . ? La1 N6 H6A 107.8 . . ? C8 N6 H6B 107.8 . . ? La1 N6 H6B 107.8 . . ? H6A N6 H6B 107.2 . . ? C9 N7 La2 116.1(9) . . ? C9 N7 H7A 108.3 . . ? La2 N7 H7A 108.3 . . ? C9 N7 H7B 108.3 . . ? La2 N7 H7B 108.3 . . ? H7A N7 H7B 107.4 . . ? C10 N8 C11 111.7(14) . . ? C10 N8 La2 114.5(9) . . ? C11 N8 La2 111.8(11) . . ? C10 N8 H8 106.0 . . ? C11 N8 H8 106.0 . . ? La2 N8 H8 106.0 . . ? C12 N9 La2 114.4(9) . . ? C12 N9 H9A 108.7 . . ? La2 N9 H9A 108.7 . . ? C12 N9 H9B 108.7 . . ? La2 N9 H9B 108.7 . . ? H9A N9 H9B 107.6 . . ? C13 N10 La2 113.2(10) . . ? C13 N10 H10A 108.9 . . ? La2 N10 H10A 108.9 . . ? C13 N10 H10B 108.9 . . ? La2 N10 H10B 108.9 . . ? H10A N10 H10B 107.7 . . ? C14 N11 C15 113.8(11) . . ? C14 N11 La2 113.9(9) . . ? C15 N11 La2 111.0(8) . . ? C14 N11 H11 105.8 . . ? C15 N11 H11 105.8 . . ? La2 N11 H11 105.8 . . ? C16 N12 La2 117.5(8) . . ? C16 N12 H12A 107.9 . . ? La2 N12 H12A 107.9 . . ? C16 N12 H12B 107.9 . . ? La2 N12 H12B 107.9 . . ? H12A N12 H12B 107.2 . . ? N1 C1 C2 111.0(16) . . ? N1 C1 H1C 109.4 . . ? C2 C1 H1C 109.4 . . ? N1 C1 H1D 109.4 . . ? C2 C1 H1D 109.4 . . ? H1C C1 H1D 108.0 . . ? N2 C2 C1 112.4(14) . . ? N2 C2 H2A 109.1 . . ? C1 C2 H2A 109.1 . . ? N2 C2 H2B 109.1 . . ? C1 C2 H2B 109.1 . . ? H2A C2 H2B 107.9 . . ? C4 C3 N2 110.1(17) . . ? C4 C3 H3C 109.6 . . ? N2 C3 H3C 109.6 . . ? C4 C3 H3D 109.6 . . ? N2 C3 H3D 109.6 . . ? H3C C3 H3D 108.2 . . ? C3 C4 N3 111.0(18) . . ? C3 C4 H4C 109.4 . . ? N3 C4 H4C 109.4 . . ? C3 C4 H4D 109.4 . . ? N3 C4 H4D 109.4 . . ? H4C C4 H4D 108.0 . . ? N4 C5 C6 111.8(14) . . ? N4 C5 H5A 109.3 . . ? C6 C5 H5A 109.3 . . ? N4 C5 H5B 109.3 . . ? C6 C5 H5B 109.3 . . ? H5A C5 H5B 107.9 . . ? C5 C6 N5 108.4(12) . . ? C5 C6 H6C 110.0 . . ? N5 C6 H6C 110.0 . . ? C5 C6 H6D 110.0 . . ? N5 C6 H6D 110.0 . . ? H6C C6 H6D 108.4 . . ? C8 C7 N5 108.7(13) . . ? C8 C7 H7C 109.9 . . ? N5 C7 H7C 109.9 . . ? C8 C7 H7D 109.9 . . ? N5 C7 H7D 109.9 . . ? H7C C7 H7D 108.3 . . ? N6 C8 C7 112.4(12) . . ? N6 C8 H8A 109.1 . . ? C7 C8 H8A 109.1 . . ? N6 C8 H8B 109.1 . . ? C7 C8 H8B 109.1 . . ? H8A C8 H8B 107.9 . . ? N7 C9 C10 113.8(13) . . ? N7 C9 H9C 108.8 . . ? C10 C9 H9C 108.8 . . ? N7 C9 H9D 108.8 . . ? C10 C9 H9D 108.8 . . ? H9C C9 H9D 107.7 . . ? C9 C10 N8 111.1(14) . . ? C9 C10 H10C 109.4 . . ? N8 C10 H10C 109.4 . . ? C9 C10 H10D 109.4 . . ? N8 C10 H10D 109.4 . . ? H10C C10 H10D 108.0 . . ? C12 C11 N8 114.0(18) . . ? C12 C11 H11A 108.8 . . ? N8 C11 H11A 108.8 . . ? C12 C11 H11B 108.8 . . ? N8 C11 H11B 108.8 . . ? H11A C11 H11B 107.6 . . ? C11 C12 N9 114.2(17) . . ? C11 C12 H12C 108.7 . . ? N9 C12 H12C 108.7 . . ? C11 C12 H12D 108.7 . . ? N9 C12 H12D 108.7 . . ? H12C C12 H12D 107.6 . . ? C14 C13 N10 110.6(14) . . ? C14 C13 H13A 109.5 . . ? N10 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? N10 C13 H13B 109.5 . . ? H13A C13 H13B 108.1 . . ? N11 C14 C13 111.4(13) . . ? N11 C14 H14A 109.3 . . ? C13 C14 H14A 109.3 . . ? N11 C14 H14B 109.3 . . ? C13 C14 H14B 109.3 . . ? H14A C14 H14B 108.0 . . ? N11 C15 C16 111.8(11) . . ? N11 C15 H15A 109.3 . . ? C16 C15 H15A 109.3 . . ? N11 C15 H15B 109.3 . . ? C16 C15 H15B 109.3 . . ? H15A C15 H15B 107.9 . . ? N12 C16 C15 106.0(11) . . ? N12 C16 H16A 110.5 . . ? C15 C16 H16A 110.5 . . ? N12 C16 H16B 110.5 . . ? C15 C16 H16B 110.5 . . ? H16A C16 H16B 108.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Se2 Sn1 Se1 La1 -35.87(9) . . . . ? Se3 Sn1 Se1 La1 -167.46(6) . . . . ? Se3 Sn1 Se1 La1 89.53(7) 2_566 . . . ? Se2 Sn1 Se3 Sn1 112.56(7) . . . 2_566 ? Se1 Sn1 Se3 Sn1 -113.77(7) . . . 2_566 ? Se3 Sn1 Se3 Sn1 0.0 2_566 . . 2_566 ? Se5 Sn2 Se4 La1 21.43(6) . . . . ? Se6 Sn2 Se4 La1 -96.33(6) . . . . ? Se7 Sn2 Se4 La1 146.95(5) 2_755 . . . ? Se4 Sn2 Se5 La1 -20.95(6) . . . . ? Se6 Sn2 Se5 La1 98.69(5) . . . . ? Se7 Sn2 Se5 La1 -138.12(6) 2_755 . . . ? Se5 Sn2 Se6 La2 84.39(6) . . . . ? Se4 Sn2 Se6 La2 -159.35(5) . . . . ? Se7 Sn2 Se6 La2 -44.53(7) 2_755 . . . ? Sn2 Se4 La1 N5 38.2(3) . . . . ? Sn2 Se4 La1 N3 -84.9(3) . . . . ? Sn2 Se4 La1 N1 150.4(4) . . . . ? Sn2 Se4 La1 N6 70.8(2) . . . . ? Sn2 Se4 La1 N4 -73.5(6) . . . . ? Sn2 Se4 La1 N2 -148.0(3) . . . . ? Sn2 Se4 La1 Se5 -15.92(5) . . . . ? Sn2 Se4 La1 Se1 141.85(6) . . . . ? Sn2 Se5 La1 N5 -126.3(2) . . . . ? Sn2 Se5 La1 N3 98.0(3) . . . . ? Sn2 Se5 La1 N1 -2.5(5) . . . . ? Sn2 Se5 La1 N6 -62.3(2) . . . . ? Sn2 Se5 La1 N4 169.4(3) . . . . ? Sn2 Se5 La1 N2 95.4(4) . . . . ? Sn2 Se5 La1 Se4 15.95(5) . . . . ? Sn2 Se5 La1 Se1 -138.34(7) . . . . ? Sn1 Se1 La1 N5 110.3(3) . . . . ? Sn1 Se1 La1 N3 -134.4(4) . . . . ? Sn1 Se1 La1 N1 -27.6(4) . . . . ? Sn1 Se1 La1 N6 48.0(3) . . . . ? Sn1 Se1 La1 N4 179.4(3) . . . . ? Sn1 Se1 La1 N2 -96.1(3) . . . . ? Sn1 Se1 La1 Se4 -19.43(11) . . . . ? Sn1 Se1 La1 Se5 122.94(8) . . . . ? Se7 Se8 La2 N12 -41.6(2) 2_755 . . . ? La2 Se8 La2 N12 90(100) 2_755 . . . ? Se7 Se8 La2 N7 106.3(3) 2_755 . . . ? La2 Se8 La2 N7 -122(100) 2_755 . . . ? Se7 Se8 La2 N11 -104.0(2) 2_755 . . . ? La2 Se8 La2 N11 28(100) 2_755 . . . ? Se7 Se8 La2 N8 94.4(4) 2_755 . . . ? La2 Se8 La2 N8 -134(100) 2_755 . . . ? Se7 Se8 La2 N9 -32.3(5) 2_755 . . . ? La2 Se8 La2 N9 100(100) 2_755 . . . ? Se7 Se8 La2 N10 -162.8(3) 2_755 . . . ? La2 Se8 La2 N10 -31(100) 2_755 . . . ? Se7 Se8 La2 Se6 28.62(5) 2_755 . . . ? La2 Se8 La2 Se6 161(100) 2_755 . . . ? Se7 Se8 La2 Se7 180.0 2_755 . . . ? La2 Se8 La2 Se7 -48(100) 2_755 . . . ? Sn2 Se6 La2 N12 81.0(3) . . . . ? Sn2 Se6 La2 N7 -66.9(3) . . . . ? Sn2 Se6 La2 N11 96.1(3) . . . . ? Sn2 Se6 La2 N8 -132.3(3) . . . . ? Sn2 Se6 La2 N9 161.8(3) . . . . ? Sn2 Se6 La2 N10 -154.1(5) . . . . ? Sn2 Se6 La2 Se8 7.71(5) . . . . ? Sn2 Se6 La2 Se7 -21.76(8) . . . . ? Sn2 Se7 La2 N12 27.5(3) 2_755 . . . ? Sn2 Se7 La2 N7 158.4(3) 2_755 . . . ? Sn2 Se7 La2 N11 -28.5(3) 2_755 . . . ? Sn2 Se7 La2 N8 -157.7(3) 2_755 . . . ? Sn2 Se7 La2 N9 -77.1(5) 2_755 . . . ? Sn2 Se7 La2 N10 -94.1(3) 2_755 . . . ? Sn2 Se7 La2 Se8 70.88(6) 2_755 . . . ? Sn2 Se7 La2 Se6 110.08(7) 2_755 . . . ? N5 La1 N1 C1 -144.6(11) . . . . ? N3 La1 N1 C1 28.0(13) . . . . ? N6 La1 N1 C1 171.7(12) . . . . ? N4 La1 N1 C1 -59.6(14) . . . . ? N2 La1 N1 C1 -15.6(11) . . . . ? Se4 La1 N1 C1 89.3(12) . . . . ? Se5 La1 N1 C1 109.1(12) . . . . ? Se1 La1 N1 C1 -96.9(12) . . . . ? N5 La1 N2 C3 -135.8(12) . . . . ? N3 La1 N2 C3 -24.0(12) . . . . ? N1 La1 N2 C3 111.5(13) . . . . ? N6 La1 N2 C3 122.5(13) . . . . ? N4 La1 N2 C3 -98.3(13) . . . . ? Se4 La1 N2 C3 50.6(13) . . . . ? Se5 La1 N2 C3 -21.3(14) . . . . ? Se1 La1 N2 C3 -171.4(13) . . . . ? N5 La1 N2 C2 99.3(11) . . . . ? N3 La1 N2 C2 -149.0(12) . . . . ? N1 La1 N2 C2 -13.4(11) . . . . ? N6 La1 N2 C2 -2.4(14) . . . . ? N4 La1 N2 C2 136.7(12) . . . . ? Se4 La1 N2 C2 -74.3(11) . . . . ? Se5 La1 N2 C2 -146.3(10) . . . . ? Se1 La1 N2 C2 63.7(11) . . . . ? N5 La1 N3 C4 122.4(11) . . . . ? N1 La1 N3 C4 -50.2(13) . . . . ? N6 La1 N3 C4 -148.5(11) . . . . ? N4 La1 N3 C4 81.7(12) . . . . ? N2 La1 N3 C4 -6.0(11) . . . . ? Se4 La1 N3 C4 -104.6(12) . . . . ? Se5 La1 N3 C4 176.2(12) . . . . ? Se1 La1 N3 C4 35.7(13) . . . . ? N5 La1 N4 C5 9.7(10) . . . . ? N3 La1 N4 C5 152.3(11) . . . . ? N1 La1 N4 C5 -101.9(11) . . . . ? N6 La1 N4 C5 6.3(12) . . . . ? N2 La1 N4 C5 -141.8(11) . . . . ? Se4 La1 N4 C5 140.5(8) . . . . ? Se5 La1 N4 C5 85.7(10) . . . . ? Se1 La1 N4 C5 -64.3(10) . . . . ? N3 La1 N5 C7 112.2(10) . . . . ? N1 La1 N5 C7 -75.9(10) . . . . ? N6 La1 N5 C7 -27.4(9) . . . . ? N4 La1 N5 C7 155.5(10) . . . . ? N2 La1 N5 C7 -162.7(9) . . . . ? Se4 La1 N5 C7 8.5(11) . . . . ? Se5 La1 N5 C7 62.4(9) . . . . ? Se1 La1 N5 C7 -125.4(10) . . . . ? N3 La1 N5 C6 -22.7(11) . . . . ? N1 La1 N5 C6 149.2(9) . . . . ? N6 La1 N5 C6 -162.3(10) . . . . ? N4 La1 N5 C6 20.7(9) . . . . ? N2 La1 N5 C6 62.4(11) . . . . ? Se4 La1 N5 C6 -126.3(9) . . . . ? Se5 La1 N5 C6 -72.5(9) . . . . ? Se1 La1 N5 C6 99.7(9) . . . . ? N5 La1 N6 C8 -0.1(9) . . . . ? N3 La1 N6 C8 -110.1(10) . . . . ? N1 La1 N6 C8 139.2(10) . . . . ? N4 La1 N6 C8 3.2(11) . . . . ? N2 La1 N6 C8 128.9(9) . . . . ? Se4 La1 N6 C8 -153.9(9) . . . . ? Se5 La1 N6 C8 -77.7(9) . . . . ? Se1 La1 N6 C8 66.7(9) . . . . ? N12 La2 N7 C9 -134.0(10) . . . . ? N11 La2 N7 C9 113.9(11) . . . . ? N8 La2 N7 C9 -9.0(10) . . . . ? N9 La2 N7 C9 -23.5(12) . . . . ? N10 La2 N7 C9 58.4(11) . . . . ? Se8 La2 N7 C9 -179.9(11) . . . . ? Se6 La2 N7 C9 -89.1(10) . . . . ? Se7 La2 N7 C9 126.3(11) . . . . ? N12 La2 N8 C10 109.5(11) . . . . ? N7 La2 N8 C10 -18.2(11) . . . . ? N11 La2 N8 C10 -161.2(10) . . . . ? N9 La2 N8 C10 148.8(12) . . . . ? N10 La2 N8 C10 -127.1(12) . . . . ? Se8 La2 N8 C10 -5.3(13) . . . . ? Se6 La2 N8 C10 64.7(11) . . . . ? Se7 La2 N8 C10 -64.0(12) . . . . ? N12 La2 N8 C11 -18.8(15) . . . . ? N7 La2 N8 C11 -146.5(14) . . . . ? N11 La2 N8 C11 70.5(14) . . . . ? N9 La2 N8 C11 20.5(13) . . . . ? N10 La2 N8 C11 104.6(14) . . . . ? Se8 La2 N8 C11 -133.6(12) . . . . ? Se6 La2 N8 C11 -63.6(13) . . . . ? Se7 La2 N8 C11 167.7(12) . . . . ? N12 La2 N9 C12 156.2(12) . . . . ? N7 La2 N9 C12 19.1(13) . . . . ? N11 La2 N9 C12 -138.7(12) . . . . ? N8 La2 N9 C12 4.6(11) . . . . ? N10 La2 N9 C12 -73.6(11) . . . . ? Se8 La2 N9 C12 147.1(10) . . . . ? Se6 La2 N9 C12 84.2(11) . . . . ? Se7 La2 N9 C12 -90.3(12) . . . . ? N12 La2 N10 C13 -33.2(12) . . . . ? N7 La2 N10 C13 136.1(10) . . . . ? N11 La2 N10 C13 -13.5(10) . . . . ? N8 La2 N10 C13 -164.9(11) . . . . ? N9 La2 N10 C13 -98.8(11) . . . . ? Se8 La2 N10 C13 58.9(11) . . . . ? Se6 La2 N10 C13 -143.0(9) . . . . ? Se7 La2 N10 C13 72.7(10) . . . . ? N12 La2 N11 C14 145.2(10) . . . . ? N7 La2 N11 C14 -82.0(11) . . . . ? N8 La2 N11 C14 20.0(11) . . . . ? N9 La2 N11 C14 64.3(9) . . . . ? N10 La2 N11 C14 -16.9(9) . . . . ? Se8 La2 N11 C14 -143.7(9) . . . . ? Se6 La2 N11 C14 129.2(8) . . . . ? Se7 La2 N11 C14 -93.6(9) . . . . ? N12 La2 N11 C15 15.1(8) . . . . ? N7 La2 N11 C15 148.0(9) . . . . ? N8 La2 N11 C15 -110.0(9) . . . . ? N9 La2 N11 C15 -65.7(9) . . . . ? N10 La2 N11 C15 -147.0(9) . . . . ? Se8 La2 N11 C15 86.2(8) . . . . ? Se6 La2 N11 C15 -0.8(10) . . . . ? Se7 La2 N11 C15 136.3(9) . . . . ? N7 La2 N12 C16 -127.9(9) . . . . ? N11 La2 N12 C16 17.5(8) . . . . ? N8 La2 N12 C16 138.6(9) . . . . ? N9 La2 N12 C16 103.0(9) . . . . ? N10 La2 N12 C16 37.2(10) . . . . ? Se8 La2 N12 C16 -81.7(9) . . . . ? Se6 La2 N12 C16 -174.9(9) . . . . ? Se7 La2 N12 C16 -47.8(9) . . . . ? La1 N1 C1 C2 43.1(18) . . . . ? C3 N2 C2 C1 -83(2) . . . . ? La1 N2 C2 C1 41.1(19) . . . . ? N1 C1 C2 N2 -57(2) . . . . ? C2 N2 C3 C4 -179.9(18) . . . . ? La1 N2 C3 C4 55(2) . . . . ? N2 C3 C4 N3 -62(2) . . . . ? La1 N3 C4 C3 37(2) . . . . ? La1 N4 C5 C6 -39.5(15) . . . . ? N4 C5 C6 N5 58.0(17) . . . . ? C7 N5 C6 C5 177.5(13) . . . . ? La1 N5 C6 C5 -48.5(15) . . . . ? C6 N5 C7 C8 -173.5(12) . . . . ? La1 N5 C7 C8 52.5(13) . . . . ? La1 N6 C8 C7 27.5(15) . . . . ? N5 C7 C8 N6 -51.9(16) . . . . ? La2 N7 C9 C10 35.9(18) . . . . ? N7 C9 C10 N8 -53(2) . . . . ? C11 N8 C10 C9 172.0(16) . . . . ? La2 N8 C10 C9 43.7(19) . . . . ? C10 N8 C11 C12 -177.4(18) . . . . ? La2 N8 C11 C12 -48(2) . . . . ? N8 C11 C12 N9 54(3) . . . . ? La2 N9 C12 C11 -32(2) . . . . ? La2 N10 C13 C14 42.6(16) . . . . ? C15 N11 C14 C13 175.5(12) . . . . ? La2 N11 C14 C13 46.9(15) . . . . ? N10 C13 C14 N11 -60.3(18) . . . . ? C14 N11 C15 C16 -177.1(12) . . . . ? La2 N11 C15 C16 -47.1(12) . . . . ? La2 N12 C16 C15 -47.0(12) . . . . ? N11 C15 C16 N12 62.0(13) . . . . ? 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 N1 H1B Se4 0.90 2.73 3.179(12) 111.7 . N2 H2 Se1 0.91 2.90 3.810(14) 174.7 2_666 N3 H3B Se2 0.90 2.86 3.758(14) 175.6 1_655 N4 H4A Se1 0.90 2.94 3.837(13) 175.1 2_666 N4 H4B Se2 0.90 2.79 3.684(12) 170.8 1_655 N5 H5 Se1 0.91 2.81 3.446(12) 128.1 . N6 H6A Se6 0.90 2.85 3.720(11) 163.5 . N6 H6B Se2 0.90 2.89 3.727(11) 155.8 . N7 H7B Se7 0.90 2.77 3.330(12) 121.8 . N9 H9B Se6 0.90 2.83 3.601(12) 145.0 2_655 N10 H10B Se3 0.90 2.88 3.476(12) 125.4 2_665 N11 H11 Se5 0.91 2.72 3.566(11) 156.1 2_755 N12 H12A Se7 0.90 2.84 3.675(12) 155.5 2_755 N12 H12B Se6 0.90 2.61 3.472(10) 161.4 2_655 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.351 _refine_diff_density_min -1.565 _refine_diff_density_rms 0.257 # Attachment 'cif_of_compound_2.cif' data_compound_2 _database_code_depnum_ccdc_archive 'CCDC 740326' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H64 La2 N16 Se8 Sn2' _chemical_formula_sum 'C16 H64 La2 N16 Se8 Sn2' _chemical_formula_weight 1627.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.0790(16) _cell_length_b 14.843(2) _cell_length_c 14.918(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.599(4) _cell_angle_gamma 90.00 _cell_volume 2231.7(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7129 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 24.25 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.422 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1516 _exptl_absorpt_coefficient_mu 9.539 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2514 _exptl_absorpt_correction_T_max 0.2786 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17960 _diffrn_reflns_av_R_equivalents 0.0875 _diffrn_reflns_av_sigmaI/netI 0.0679 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 24.25 _reflns_number_total 3564 _reflns_number_gt 3076 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+116.0293P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3564 _refine_ls_number_parameters 194 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0618 _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_ref 0.1260 _refine_ls_wR_factor_gt 0.1103 _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_restrained_S_all 1.128 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.02430(13) 0.38814(9) 0.95861(8) 0.0265(3) Uani 1 1 d . . . Se2 Se 0.0683(2) 0.34657(15) 0.80263(14) 0.0430(6) Uani 1 1 d . . . Se3 Se 0.0177(2) 0.25645(14) 1.05895(13) 0.0373(5) Uani 1 1 d . . . Se4 Se 0.1820(2) 0.50913(14) 1.02607(15) 0.0385(5) Uani 1 1 d . . . Se1 Se 0.0201(2) 0.54318(13) 0.43413(13) 0.0340(5) Uani 1 1 d . . . La1 La 0.02766(10) 0.33478(7) 0.39736(7) 0.0204(3) Uani 1 1 d . . . N1 N -0.2372(16) 0.3737(14) 0.3905(12) 0.048(5) Uani 1 1 d . . . H1A H -0.2822 0.3221 0.3813 0.057 Uiso 1 1 calc R . . H1B H -0.2614 0.3955 0.4442 0.057 Uiso 1 1 calc R . . N2 N -0.0668(17) 0.4146(11) 0.2432(10) 0.037(4) Uani 1 1 d . . . H2A H -0.0415 0.4727 0.2424 0.044 Uiso 1 1 calc R . . H2B H -0.0308 0.3872 0.1954 0.044 Uiso 1 1 calc R . . N3 N -0.0690(17) 0.2074(11) 0.2814(11) 0.038(3) Uani 1 1 d . . . H3A H -0.1530 0.1947 0.2971 0.045 Uiso 1 1 calc R . . H3B H -0.0721 0.2317 0.2262 0.045 Uiso 1 1 calc R . . N4 N 0.1879(19) 0.1955(11) 0.3537(11) 0.042(4) Uani 1 1 d . . . H4A H 0.2701 0.2177 0.3461 0.050 Uiso 1 1 calc R . . H4B H 0.1917 0.1580 0.4011 0.050 Uiso 1 1 calc R . . N5 N -0.1253(17) 0.2141(13) 0.4841(12) 0.049(5) Uani 1 1 d . . . H5A H -0.2097 0.2336 0.4803 0.059 Uiso 1 1 calc R . . H5B H -0.1214 0.1619 0.4534 0.059 Uiso 1 1 calc R . . N6 N 0.1270(17) 0.2474(13) 0.5557(11) 0.043(4) Uani 1 1 d . . . H6A H 0.2050 0.2213 0.5424 0.052 Uiso 1 1 calc R . . H6B H 0.1436 0.2900 0.5973 0.052 Uiso 1 1 calc R . . N7 N 0.2741(15) 0.3881(13) 0.4548(11) 0.039(4) Uani 1 1 d . . . H7A H 0.2640 0.4207 0.5052 0.047 Uiso 1 1 calc R . . H7B H 0.3204 0.3384 0.4699 0.047 Uiso 1 1 calc R . . N8 N 0.2115(15) 0.3898(12) 0.2730(11) 0.040(4) Uani 1 1 d . . . H8A H 0.2075 0.3513 0.2265 0.047 Uiso 1 1 calc R . . H8B H 0.1863 0.4442 0.2524 0.047 Uiso 1 1 calc R . . C1 C -0.278(2) 0.4388(16) 0.3209(16) 0.048(6) Uani 1 1 d . . . H1C H -0.2475 0.4988 0.3369 0.058 Uiso 1 1 calc R . . H1D H -0.3735 0.4398 0.3146 0.058 Uiso 1 1 calc R . . C2 C -0.2161(18) 0.4097(17) 0.2353(16) 0.048(6) Uani 1 1 d . . . H2C H -0.2466 0.4484 0.1869 0.058 Uiso 1 1 calc R . . H2D H -0.2429 0.3485 0.2215 0.058 Uiso 1 1 calc R . . C3 C 0.003(2) 0.1241(14) 0.2765(14) 0.038(3) Uani 1 1 d . . . H3C H -0.0220 0.0921 0.2223 0.045 Uiso 1 1 calc R . . H3D H -0.0187 0.0865 0.3275 0.045 Uiso 1 1 calc R . . C4 C 0.155(2) 0.1428(16) 0.2764(16) 0.054(6) Uani 1 1 d . . . H4C H 0.2040 0.0864 0.2779 0.065 Uiso 1 1 calc R . . H4D H 0.1794 0.1751 0.2224 0.065 Uiso 1 1 calc R . . C5 C -0.097(3) 0.193(3) 0.580(3) 0.113(17) Uani 0.90 1 d P . . H5C H -0.1279 0.2422 0.6172 0.136 Uiso 0.90 1 calc PR . . H5D H -0.1450 0.1391 0.5969 0.136 Uiso 0.90 1 calc PR . . C6 C 0.042(2) 0.1795(19) 0.5955(17) 0.062(8) Uani 1 1 d . . . H6C H 0.0662 0.1210 0.5719 0.074 Uiso 1 1 calc R . . H6D H 0.0582 0.1784 0.6597 0.074 Uiso 1 1 calc R . . C7 C 0.355(2) 0.4409(16) 0.3928(14) 0.043(6) Uani 1 1 d . . . H7C H 0.4459 0.4434 0.4142 0.052 Uiso 1 1 calc R . . H7D H 0.3210 0.5020 0.3889 0.052 Uiso 1 1 calc R . . C8 C 0.349(2) 0.3965(16) 0.3016(15) 0.048(6) Uani 1 1 d . . . H8C H 0.3981 0.4318 0.2587 0.058 Uiso 1 1 calc R . . H8D H 0.3877 0.3368 0.3048 0.058 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.0285(7) 0.0246(7) 0.0262(7) -0.0035(6) 0.0021(5) -0.0005(5) Se2 0.0588(14) 0.0418(13) 0.0287(11) -0.0056(10) 0.0083(10) 0.0006(11) Se3 0.0497(13) 0.0308(11) 0.0316(11) 0.0047(9) 0.0044(9) -0.0005(9) Se4 0.0243(10) 0.0341(12) 0.0570(14) -0.0081(10) -0.0045(9) -0.0012(9) Se1 0.0496(13) 0.0262(11) 0.0263(10) -0.0038(8) 0.0069(9) 0.0033(9) La1 0.0224(5) 0.0199(5) 0.0190(5) 0.0006(4) 0.0010(4) 0.0005(4) N1 0.027(9) 0.076(14) 0.040(10) 0.004(10) 0.001(8) 0.005(9) N2 0.051(11) 0.029(9) 0.029(9) -0.008(7) 0.003(8) -0.012(8) N3 0.043(8) 0.034(7) 0.036(7) -0.011(6) -0.017(6) 0.006(6) N4 0.064(12) 0.020(9) 0.042(10) -0.010(8) -0.012(9) -0.003(8) N5 0.038(10) 0.062(13) 0.049(11) 0.024(10) -0.008(9) -0.015(9) N6 0.035(10) 0.052(12) 0.044(10) -0.003(9) 0.014(8) -0.006(9) N7 0.023(9) 0.060(12) 0.035(9) -0.018(9) -0.012(7) 0.006(8) N8 0.030(9) 0.046(11) 0.043(10) 0.013(9) -0.003(8) 0.003(8) C1 0.023(11) 0.050(14) 0.072(16) 0.004(13) 0.002(11) 0.018(10) C2 0.017(10) 0.058(15) 0.068(16) 0.010(12) -0.020(10) 0.010(10) C3 0.043(8) 0.034(7) 0.036(7) -0.011(6) -0.017(6) 0.006(6) C4 0.061(16) 0.044(14) 0.057(15) 0.012(12) 0.011(12) 0.014(12) C5 0.042(18) 0.17(4) 0.13(3) 0.12(3) -0.030(19) -0.05(2) C6 0.045(14) 0.09(2) 0.054(15) 0.039(14) -0.018(12) -0.018(13) C7 0.024(11) 0.059(15) 0.047(13) 0.014(11) 0.011(9) -0.018(10) C8 0.040(13) 0.053(14) 0.052(14) 0.005(12) 0.030(11) -0.012(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 Se2 2.452(2) . ? Sn1 Se3 2.463(2) . ? Sn1 Se4 2.590(2) 3_567 ? Sn1 Se4 2.594(2) . ? Se4 Sn1 2.590(2) 3_567 ? Se1 Se1 2.385(4) 3_566 ? Se1 La1 3.140(2) 3_566 ? Se1 La1 3.143(2) . ? La1 N5 2.702(17) . ? La1 N4 2.707(17) . ? La1 N1 2.732(16) . ? La1 N3 2.735(15) . ? La1 N7 2.737(15) . ? La1 N2 2.749(16) . ? La1 N8 2.759(16) . ? La1 N6 2.866(18) . ? La1 Se1 3.140(2) 3_566 ? N1 C1 1.47(3) . ? N1 H1A 0.9000 . ? N1 H1B 0.9000 . ? N2 C2 1.51(2) . ? N2 H2A 0.9000 . ? N2 H2B 0.9000 . ? N3 C3 1.44(2) . ? N3 H3A 0.9000 . ? N3 H3B 0.9000 . ? N4 C4 1.43(3) . ? N4 H4A 0.9000 . ? N4 H4B 0.9000 . ? N5 C5 1.49(4) . ? N5 H5A 0.9000 . ? N5 H5B 0.9000 . ? N6 C6 1.46(3) . ? N6 H6A 0.9000 . ? N6 H6B 0.9000 . ? N7 C7 1.46(2) . ? N7 H7A 0.9000 . ? N7 H7B 0.9000 . ? N8 C8 1.44(3) . ? N8 H8A 0.9000 . ? N8 H8B 0.9000 . ? C1 C2 1.49(3) . ? C1 H1C 0.9700 . ? C1 H1D 0.9700 . ? C2 H2C 0.9700 . ? C2 H2D 0.9700 . ? C3 C4 1.56(3) . ? C3 H3C 0.9700 . ? C3 H3D 0.9700 . ? C4 H4C 0.9700 . ? C4 H4D 0.9700 . ? C5 C6 1.43(4) . ? C5 H5C 0.9700 . ? C5 H5D 0.9700 . ? C6 H6C 0.9700 . ? C6 H6D 0.9700 . ? C7 C8 1.51(3) . ? C7 H7C 0.9700 . ? C7 H7D 0.9700 . ? C8 H8C 0.9700 . ? C8 H8D 0.9700 . ? 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 Se2 Sn1 Se3 112.53(9) . . ? Se2 Sn1 Se4 112.65(9) . 3_567 ? Se3 Sn1 Se4 112.75(9) . 3_567 ? Se2 Sn1 Se4 115.23(9) . . ? Se3 Sn1 Se4 109.51(9) . . ? Se4 Sn1 Se4 92.71(7) 3_567 . ? Sn1 Se4 Sn1 87.29(7) 3_567 . ? Se1 Se1 La1 67.76(9) 3_566 3_566 ? Se1 Se1 La1 67.62(9) 3_566 . ? La1 Se1 La1 135.39(7) 3_566 . ? N5 La1 N4 87.3(6) . . ? N5 La1 N1 66.2(6) . . ? N4 La1 N1 137.5(6) . . ? N5 La1 N3 69.1(6) . . ? N4 La1 N3 61.9(5) . . ? N1 La1 N3 77.3(6) . . ? N5 La1 N7 124.2(5) . . ? N4 La1 N7 75.8(5) . . ? N1 La1 N7 146.5(6) . . ? N3 La1 N7 135.6(5) . . ? N5 La1 N2 119.5(5) . . ? N4 La1 N2 109.3(5) . . ? N1 La1 N2 63.1(5) . . ? N3 La1 N2 69.6(5) . . ? N7 La1 N2 116.3(5) . . ? N5 La1 N8 155.3(6) . . ? N4 La1 N8 70.0(5) . . ? N1 La1 N8 125.1(5) . . ? N3 La1 N8 91.0(5) . . ? N7 La1 N8 60.7(5) . . ? N2 La1 N8 62.6(5) . . ? N5 La1 N6 60.1(5) . . ? N4 La1 N6 69.4(5) . . ? N1 La1 N6 117.3(5) . . ? N3 La1 N6 109.1(5) . . ? N7 La1 N6 64.2(5) . . ? N2 La1 N6 178.6(5) . . ? N8 La1 N6 117.2(5) . . ? N5 La1 Se1 84.6(4) . 3_566 ? N4 La1 Se1 136.9(4) . 3_566 ? N1 La1 Se1 75.5(4) . 3_566 ? N3 La1 Se1 148.1(4) . 3_566 ? N7 La1 Se1 74.2(3) . 3_566 ? N2 La1 Se1 111.5(3) . 3_566 ? N8 La1 Se1 118.5(4) . 3_566 ? N6 La1 Se1 69.9(4) . 3_566 ? N5 La1 Se1 123.7(5) . . ? N4 La1 Se1 144.0(4) . . ? N1 La1 Se1 76.9(4) . . ? N3 La1 Se1 141.4(3) . . ? N7 La1 Se1 71.6(4) . . ? N2 La1 Se1 73.3(3) . . ? N8 La1 Se1 81.0(4) . . ? N6 La1 Se1 108.1(4) . . ? Se1 La1 Se1 44.61(7) 3_566 . ? C1 N1 La1 115.3(12) . . ? C1 N1 H1A 108.5 . . ? La1 N1 H1A 108.5 . . ? C1 N1 H1B 108.5 . . ? La1 N1 H1B 108.5 . . ? H1A N1 H1B 107.5 . . ? C2 N2 La1 112.4(12) . . ? C2 N2 H2A 109.1 . . ? La1 N2 H2A 109.1 . . ? C2 N2 H2B 109.1 . . ? La1 N2 H2B 109.1 . . ? H2A N2 H2B 107.9 . . ? C3 N3 La1 116.7(11) . . ? C3 N3 H3A 108.1 . . ? La1 N3 H3A 108.1 . . ? C3 N3 H3B 108.1 . . ? La1 N3 H3B 108.1 . . ? H3A N3 H3B 107.3 . . ? C4 N4 La1 118.7(14) . . ? C4 N4 H4A 107.6 . . ? La1 N4 H4A 107.6 . . ? C4 N4 H4B 107.6 . . ? La1 N4 H4B 107.6 . . ? H4A N4 H4B 107.1 . . ? C5 N5 La1 119.7(15) . . ? C5 N5 H5A 107.4 . . ? La1 N5 H5A 107.4 . . ? C5 N5 H5B 107.4 . . ? La1 N5 H5B 107.4 . . ? H5A N5 H5B 106.9 . . ? C6 N6 La1 116.5(13) . . ? C6 N6 H6A 108.2 . . ? La1 N6 H6A 108.2 . . ? C6 N6 H6B 108.2 . . ? La1 N6 H6B 108.2 . . ? H6A N6 H6B 107.3 . . ? C7 N7 La1 117.7(12) . . ? C7 N7 H7A 107.9 . . ? La1 N7 H7A 107.9 . . ? C7 N7 H7B 107.9 . . ? La1 N7 H7B 107.9 . . ? H7A N7 H7B 107.2 . . ? C8 N8 La1 118.0(12) . . ? C8 N8 H8A 107.8 . . ? La1 N8 H8A 107.8 . . ? C8 N8 H8B 107.8 . . ? La1 N8 H8B 107.8 . . ? H8A N8 H8B 107.2 . . ? N1 C1 C2 107.5(17) . . ? N1 C1 H1C 110.2 . . ? C2 C1 H1C 110.2 . . ? N1 C1 H1D 110.2 . . ? C2 C1 H1D 110.2 . . ? H1C C1 H1D 108.5 . . ? C1 C2 N2 110.1(18) . . ? C1 C2 H2C 109.6 . . ? N2 C2 H2C 109.6 . . ? C1 C2 H2D 109.6 . . ? N2 C2 H2D 109.6 . . ? H2C C2 H2D 108.2 . . ? N3 C3 C4 110.2(17) . . ? N3 C3 H3C 109.6 . . ? C4 C3 H3C 109.6 . . ? N3 C3 H3D 109.6 . . ? C4 C3 H3D 109.6 . . ? H3C C3 H3D 108.1 . . ? N4 C4 C3 108.3(18) . . ? N4 C4 H4C 110.0 . . ? C3 C4 H4C 110.0 . . ? N4 C4 H4D 110.0 . . ? C3 C4 H4D 110.0 . . ? H4C C4 H4D 108.4 . . ? C6 C5 N5 111(3) . . ? C6 C5 H5C 109.4 . . ? N5 C5 H5C 109.4 . . ? C6 C5 H5D 109.4 . . ? N5 C5 H5D 109.4 . . ? H5C C5 H5D 108.0 . . ? C5 C6 N6 115(2) . . ? C5 C6 H6C 108.6 . . ? N6 C6 H6C 108.6 . . ? C5 C6 H6D 108.6 . . ? N6 C6 H6D 108.6 . . ? H6C C6 H6D 107.6 . . ? N7 C7 C8 108.5(17) . . ? N7 C7 H7C 110.0 . . ? C8 C7 H7C 110.0 . . ? N7 C7 H7D 110.0 . . ? C8 C7 H7D 110.0 . . ? H7C C7 H7D 108.4 . . ? N8 C8 C7 109.0(17) . . ? N8 C8 H8C 109.9 . . ? C7 C8 H8C 109.9 . . ? N8 C8 H8D 109.9 . . ? C7 C8 H8D 109.9 . . ? H8C C8 H8D 108.3 . . ? 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 Se2 Sn1 Se4 Sn1 116.64(10) . . . 3_567 ? Se3 Sn1 Se4 Sn1 -115.31(9) . . . 3_567 ? Se4 Sn1 Se4 Sn1 0.0 3_567 . . 3_567 ? Se1 Se1 La1 N5 33.4(5) 3_566 . . . ? La1 Se1 La1 N5 33.4(5) 3_566 . . . ? Se1 Se1 La1 N4 -111.9(6) 3_566 . . . ? La1 Se1 La1 N4 -111.9(6) 3_566 . . . ? Se1 Se1 La1 N1 82.6(4) 3_566 . . . ? La1 Se1 La1 N1 82.6(4) 3_566 . . . ? Se1 Se1 La1 N3 131.8(6) 3_566 . . . ? La1 Se1 La1 N3 131.8(6) 3_566 . . . ? Se1 Se1 La1 N7 -86.0(4) 3_566 . . . ? La1 Se1 La1 N7 -86.0(4) 3_566 . . . ? Se1 Se1 La1 N2 148.1(4) 3_566 . . . ? La1 Se1 La1 N2 148.1(4) 3_566 . . . ? Se1 Se1 La1 N8 -148.0(4) 3_566 . . . ? La1 Se1 La1 N8 -148.0(4) 3_566 . . . ? Se1 Se1 La1 N6 -32.3(4) 3_566 . . . ? La1 Se1 La1 N6 -32.3(4) 3_566 . . . ? La1 Se1 La1 Se1 0.0 3_566 . . 3_566 ? N5 La1 N1 C1 -163.0(17) . . . . ? N4 La1 N1 C1 -106.8(16) . . . . ? N3 La1 N1 C1 -90.5(16) . . . . ? N7 La1 N1 C1 80.5(18) . . . . ? N2 La1 N1 C1 -17.2(14) . . . . ? N8 La1 N1 C1 -8.3(18) . . . . ? N6 La1 N1 C1 164.3(14) . . . . ? Se1 La1 N1 C1 106.6(16) 3_566 . . . ? Se1 La1 N1 C1 60.6(15) . . . . ? N5 La1 N2 C2 20.3(15) . . . . ? N4 La1 N2 C2 118.4(13) . . . . ? N1 La1 N2 C2 -15.9(13) . . . . ? N3 La1 N2 C2 69.9(13) . . . . ? N7 La1 N2 C2 -158.3(13) . . . . ? N8 La1 N2 C2 172.3(15) . . . . ? N6 La1 N2 C2 93(19) . . . . ? Se1 La1 N2 C2 -75.8(13) 3_566 . . . ? Se1 La1 N2 C2 -99.4(13) . . . . ? N5 La1 N3 C3 -83.5(15) . . . . ? N4 La1 N3 C3 14.9(14) . . . . ? N1 La1 N3 C3 -152.6(16) . . . . ? N7 La1 N3 C3 34.5(18) . . . . ? N2 La1 N3 C3 141.7(16) . . . . ? N8 La1 N3 C3 81.5(15) . . . . ? N6 La1 N3 C3 -37.7(16) . . . . ? Se1 La1 N3 C3 -120.2(13) 3_566 . . . ? Se1 La1 N3 C3 158.3(12) . . . . ? N5 La1 N4 C4 84.6(16) . . . . ? N1 La1 N4 C4 35.2(19) . . . . ? N3 La1 N4 C4 17.0(15) . . . . ? N7 La1 N4 C4 -149.0(16) . . . . ? N2 La1 N4 C4 -35.7(17) . . . . ? N8 La1 N4 C4 -85.4(16) . . . . ? N6 La1 N4 C4 143.6(17) . . . . ? Se1 La1 N4 C4 163.9(13) 3_566 . . . ? Se1 La1 N4 C4 -123.7(14) . . . . ? N4 La1 N5 C5 89(2) . . . . ? N1 La1 N5 C5 -125(3) . . . . ? N3 La1 N5 C5 150(3) . . . . ? N7 La1 N5 C5 18(3) . . . . ? N2 La1 N5 C5 -160(2) . . . . ? N8 La1 N5 C5 112(3) . . . . ? N6 La1 N5 C5 21(2) . . . . ? Se1 La1 N5 C5 -49(2) 3_566 . . . ? Se1 La1 N5 C5 -71(3) . . . . ? N5 La1 N6 C6 3.5(17) . . . . ? N4 La1 N6 C6 -95.6(18) . . . . ? N1 La1 N6 C6 38.2(19) . . . . ? N3 La1 N6 C6 -47.1(18) . . . . ? N7 La1 N6 C6 -179.3(18) . . . . ? N2 La1 N6 C6 -70(19) . . . . ? N8 La1 N6 C6 -148.5(17) . . . . ? Se1 La1 N6 C6 99.0(17) 3_566 . . . ? Se1 La1 N6 C6 122.5(17) . . . . ? N5 La1 N7 C7 169.0(14) . . . . ? N4 La1 N7 C7 92.3(15) . . . . ? N1 La1 N7 C7 -92.8(16) . . . . ? N3 La1 N7 C7 74.6(17) . . . . ? N2 La1 N7 C7 -12.4(16) . . . . ? N8 La1 N7 C7 17.5(14) . . . . ? N6 La1 N7 C7 166.0(16) . . . . ? Se1 La1 N7 C7 -119.0(15) 3_566 . . . ? Se1 La1 N7 C7 -72.3(14) . . . . ? N5 La1 N8 C8 -94.1(19) . . . . ? N4 La1 N8 C8 -69.7(15) . . . . ? N1 La1 N8 C8 155.6(15) . . . . ? N3 La1 N8 C8 -129.3(15) . . . . ? N7 La1 N8 C8 14.8(14) . . . . ? N2 La1 N8 C8 164.5(17) . . . . ? N6 La1 N8 C8 -17.1(17) . . . . ? Se1 La1 N8 C8 63.6(16) 3_566 . . . ? Se1 La1 N8 C8 88.7(15) . . . . ? La1 N1 C1 C2 48(2) . . . . ? N1 C1 C2 N2 -64(2) . . . . ? La1 N2 C2 C1 48(2) . . . . ? La1 N3 C3 C4 -42(2) . . . . ? La1 N4 C4 C3 -43(2) . . . . ? N3 C3 C4 N4 55(2) . . . . ? La1 N5 C5 C6 -45(4) . . . . ? N5 C5 C6 N6 47(4) . . . . ? La1 N6 C6 C5 -28(4) . . . . ? La1 N7 C7 C8 -46(2) . . . . ? La1 N8 C8 C7 -43(2) . . . . ? N7 C7 C8 N8 57(2) . . . . ? 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 N2 H2A Se2 0.90 2.78 3.610(16) 154.4 3_566 N2 H2B Se3 0.90 2.86 3.720(16) 160.7 1_554 N3 H3A Se2 0.90 2.88 3.759(18) 166.6 4_565 N3 H3B Se3 0.90 2.69 3.517(18) 153.6 1_554 N4 H4B Se4 0.90 2.77 3.541(17) 144.8 2_546 N6 H6B Se1 0.90 3.01 3.448(19) 111.9 3_566 N7 H7A Se1 0.90 3.06 3.561(16) 117.1 3_566 N7 H7B Se3 0.90 2.77 3.601(17) 154.9 4_665 _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 24.25 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.397 _refine_diff_density_min -1.353 _refine_diff_density_rms 0.277