# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_hotetep _database_code_depnum_ccdc_archive 'CCDC 763475' #TrackingRef '3_CIF_Brennan.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Ho3 O Te7 N5 C31 H30,Ho4 Te11 N7 C47 H45,2.85(N C5 H5),0.075(Te2 C12 H10)' _chemical_formula_sum 'C93.15 H90 Ho7 N14.85 O Te18.15' _chemical_formula_weight 4903.95 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' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.4945(10) _cell_length_b 21.1680(15) _cell_length_c 24.1226(16) _cell_angle_alpha 112.219(2) _cell_angle_beta 103.310(2) _cell_angle_gamma 96.552(2) _cell_volume 6050.9(7) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8483 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 23.29 _exptl_crystal_description lathe _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.692 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4347 _exptl_absorpt_coefficient_mu 8.855 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.270 _exptl_absorpt_correction_T_max 0.777 _exptl_absorpt_process_details 'Bruker SAINT (SADABS)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 28979 _diffrn_reflns_av_R_equivalents 0.0612 _diffrn_reflns_av_sigmaI/netI 0.1355 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 23.39 _reflns_number_total 17207 _reflns_number_gt 9354 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. There is significant disorder for 2 bonded py ligands and for 2 py of solvation that are adjacent to one another and near the disordered py ligands. Also, there were two significant peaks about 2.7 A from each other and in-between the 2 disordered py of solvation. For these reasons, a partially occupied molecule of one of the starting materials, Ph-Te-Te-Ph, was modeled to overlap, to some degree, these two peaks and these two py of solvation. ; _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^+1.0000P] 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 17207 _refine_ls_number_parameters 1116 _refine_ls_number_restraints 2004 _refine_ls_R_factor_all 0.1518 _refine_ls_R_factor_gt 0.0759 _refine_ls_wR_factor_ref 0.2039 _refine_ls_wR_factor_gt 0.1725 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.006 _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 Ho1 Ho 0.06078(5) -0.39812(3) 0.17850(2) 0.04477(18) Uani 1 1 d . . . Ho2 Ho -0.18244(4) -0.35642(3) 0.12678(2) 0.04088(17) Uani 1 1 d . . . Ho3 Ho 0.03703(4) -0.30283(2) 0.08421(2) 0.03836(17) Uani 1 1 d . . . O1 O -0.0159(5) -0.3282(3) 0.1500(3) 0.033(2) Uani 1 1 d . . . Te1 Te -0.15321(7) -0.50490(4) 0.10183(3) 0.0503(3) Uani 1 1 d . . . Te2 Te -0.13351(8) -0.42045(4) 0.22582(3) 0.0592(3) Uani 1 1 d . . . Te3 Te -0.17426(6) -0.39274(4) -0.00846(3) 0.0445(3) Uani 1 1 d . . . Te4 Te -0.17415(7) -0.25429(4) 0.06003(4) 0.0543(3) Uani 1 1 d . . . Te5 Te 0.11529(6) -0.43839(4) 0.05022(3) 0.0448(3) Uani 1 1 d . . . Te6 Te 0.24963(7) -0.32654(4) 0.15345(4) 0.0516(3) Uani 1 1 d . . . Te7 Te 0.15170(8) -0.29932(4) 0.31472(4) 0.0651(3) Uani 1 1 d . . . C1 C 0.3064(5) -0.2413(3) 0.3362(3) 0.078(3) Uani 1 1 d GU . . C2 C 0.3257(6) -0.1984(4) 0.3064(4) 0.078(3) Uani 1 1 d GU . . H2 H 0.2703 -0.1955 0.2757 0.094 Uiso 1 1 calc R . . C3 C 0.4262(7) -0.1597(5) 0.3216(5) 0.083(4) Uani 1 1 d GU . . H3 H 0.4394 -0.1304 0.3013 0.099 Uiso 1 1 calc R . . C4 C 0.5073(6) -0.1640(5) 0.3666(5) 0.093(4) Uani 1 1 d GU . . H4 H 0.5759 -0.1376 0.3770 0.112 Uiso 1 1 calc R . . C5 C 0.4879(5) -0.2069(5) 0.3964(4) 0.089(4) Uani 1 1 d GU . . H5 H 0.5434 -0.2098 0.4271 0.107 Uiso 1 1 calc R . . C6 C 0.3875(6) -0.2455(4) 0.3811(3) 0.081(4) Uani 1 1 d GU . . H6 H 0.3743 -0.2748 0.4015 0.097 Uiso 1 1 calc R . . N1 N 0.1282(5) -0.5008(3) 0.1816(2) 0.075(3) Uani 1 1 d GU . . C7 C 0.0645(6) -0.5610(4) 0.1755(3) 0.084(4) Uani 1 1 d GU . . H7 H -0.0077 -0.5632 0.1712 0.101 Uiso 1 1 calc R . . C8 C 0.1066(9) -0.6179(3) 0.1758(4) 0.096(4) Uani 1 1 d GU . . H8 H 0.0631 -0.6590 0.1717 0.116 Uiso 1 1 calc R . . C9 C 0.2123(9) -0.6146(5) 0.1821(5) 0.091(4) Uani 1 1 d GU . . H9 H 0.2410 -0.6535 0.1822 0.109 Uiso 1 1 calc R . . C10 C 0.2759(6) -0.5545(5) 0.1881(4) 0.088(4) Uani 1 1 d GU . . H10 H 0.3481 -0.5523 0.1924 0.106 Uiso 1 1 calc R . . C11 C 0.2339(5) -0.4976(4) 0.1878(3) 0.078(3) Uani 1 1 d GU . . H11 H 0.2774 -0.4565 0.1920 0.094 Uiso 1 1 calc R . . N2 N 0.0962(7) -0.2674(3) 0.0086(3) 0.090(3) Uani 1 1 d GU . . C12 C 0.0409(8) -0.2378(5) -0.0276(4) 0.116(4) Uani 1 1 d GU . . H12 H -0.0279 -0.2330 -0.0268 0.139 Uiso 1 1 calc R . . C13 C 0.0863(11) -0.2153(6) -0.0651(5) 0.122(4) Uani 1 1 d GU . . H13 H 0.0486 -0.1951 -0.0898 0.146 Uiso 1 1 calc R . . C14 C 0.1870(12) -0.2224(7) -0.0663(6) 0.124(4) Uani 1 1 d GU . . H14 H 0.2181 -0.2070 -0.0919 0.149 Uiso 1 1 calc R . . C15 C 0.2423(9) -0.2520(7) -0.0301(6) 0.131(4) Uani 1 1 d GU . . H15 H 0.3111 -0.2569 -0.0310 0.157 Uiso 1 1 calc R . . C16 C 0.1969(7) -0.2745(5) 0.0073(4) 0.108(4) Uani 1 1 d GU . . H16 H 0.2347 -0.2948 0.0320 0.130 Uiso 1 1 calc R . . N3 N 0.1118(5) -0.1815(3) 0.1602(2) 0.057(3) Uani 1 1 d GU . . C17 C 0.0775(6) -0.1606(4) 0.2131(3) 0.062(3) Uani 1 1 d GU . . H17 H 0.0253 -0.1919 0.2165 0.075 Uiso 1 1 calc R . . C18 C 0.1196(8) -0.0940(4) 0.2611(3) 0.065(3) Uani 1 1 d GU . . H18 H 0.0962 -0.0797 0.2973 0.079 Uiso 1 1 calc R . . C19 C 0.1959(9) -0.0482(3) 0.2561(4) 0.081(4) Uani 1 1 d GU . . H19 H 0.2247 -0.0026 0.2889 0.097 Uiso 1 1 calc R . . C20 C 0.2302(8) -0.0691(4) 0.2031(4) 0.107(4) Uani 1 1 d GU . . H20 H 0.2824 -0.0378 0.1997 0.128 Uiso 1 1 calc R . . C21 C 0.1881(6) -0.1357(4) 0.1552(3) 0.088(4) Uani 1 1 d GU . . H21 H 0.2116 -0.1500 0.1190 0.106 Uiso 1 1 calc R . . N4 N -0.3761(4) -0.3920(3) 0.0904(2) 0.054(3) Uani 1 1 d GU . . C22 C -0.4354(5) -0.3657(3) 0.0526(3) 0.057(3) Uani 1 1 d GU . . H22 H -0.4022 -0.3308 0.0429 0.068 Uiso 1 1 calc R . . C23 C -0.5432(5) -0.3902(4) 0.0291(3) 0.063(3) Uani 1 1 d GU . . H23 H -0.5837 -0.3722 0.0033 0.075 Uiso 1 1 calc R . . C24 C -0.5917(4) -0.4412(4) 0.0433(4) 0.059(3) Uani 1 1 d GU . . H24 H -0.6653 -0.4580 0.0272 0.070 Uiso 1 1 calc R . . C25 C -0.5324(5) -0.4676(4) 0.0811(4) 0.062(3) Uani 1 1 d GU . . H25 H -0.5655 -0.5024 0.0908 0.075 Uiso 1 1 calc R . . C26 C -0.4246(5) -0.4430(3) 0.1046(3) 0.066(3) Uani 1 1 d GU . . H26 H -0.3841 -0.4611 0.1304 0.079 Uiso 1 1 calc R . . N5 N -0.1986(5) -0.2529(3) 0.2143(2) 0.051(3) Uani 1 1 d GU . . C27 C -0.2783(5) -0.2179(4) 0.2068(3) 0.084(4) Uani 1 1 d GU . . H27 H -0.3354 -0.2378 0.1694 0.101 Uiso 1 1 calc R . . C28 C -0.2744(8) -0.1537(4) 0.2540(4) 0.085(4) Uani 1 1 d GU . . H28 H -0.3289 -0.1297 0.2488 0.102 Uiso 1 1 calc R . . C29 C -0.1909(9) -0.1245(3) 0.3086(4) 0.078(4) Uani 1 1 d GU . . H29 H -0.1882 -0.0806 0.3409 0.094 Uiso 1 1 calc R . . C30 C -0.1112(8) -0.1595(4) 0.3162(3) 0.066(3) Uani 1 1 d GU . . H30 H -0.0541 -0.1395 0.3535 0.079 Uiso 1 1 calc R . . C31 C -0.1151(5) -0.2237(4) 0.2690(3) 0.055(3) Uani 1 1 d GU . . H31 H -0.0606 -0.2477 0.2741 0.067 Uiso 1 1 calc R . . Ho4 Ho 0.00518(5) -0.16485(3) -0.28916(2) 0.04833(19) Uani 1 1 d . . . Ho5 Ho 0.02857(4) -0.19088(2) -0.45852(2) 0.03986(17) Uani 1 1 d . . . Ho6 Ho -0.23247(4) -0.34262(2) -0.54364(2) 0.03745(16) Uani 1 1 d . . . Ho7 Ho -0.26108(5) -0.32003(2) -0.37498(2) 0.04405(18) Uani 1 1 d . . . Te8 Te -0.06400(6) -0.29799(3) -0.41645(3) 0.0399(2) Uani 1 1 d . A . Te9 Te -0.01707(7) -0.06950(3) -0.35840(3) 0.0465(3) Uani 1 1 d . A . Te10 Te 0.17773(7) -0.09791(4) -0.32615(3) 0.0487(3) Uani 1 1 d . A . Te11 Te -0.18276(7) -0.19713(3) -0.53991(3) 0.0478(3) Uani 1 1 d . A . Te12 Te -0.07251(7) -0.29020(4) -0.59828(3) 0.0492(3) Uani 1 1 d . A . Te13 Te -0.38250(6) -0.28179(4) -0.47446(3) 0.0483(3) Uani 1 1 d . A . Te14 Te -0.37957(6) -0.43008(4) -0.50832(3) 0.0483(3) Uani 1 1 d . A . Te15 Te -0.22385(7) -0.16377(4) -0.30071(4) 0.0529(3) Uani 1 1 d . A . Te16 Te -0.12436(8) -0.23987(4) -0.23590(3) 0.0571(3) Uani 1 1 d . A . Te17 Te -0.30196(7) -0.12200(4) -0.41711(3) 0.0506(3) Uani 1 1 d . . . C32 C -0.4320(5) -0.0788(3) -0.4052(3) 0.052(3) Uani 1 1 d GU A . C33 C -0.4607(6) -0.0662(4) -0.3509(3) 0.067(3) Uani 1 1 d GU . . H33 H -0.4223 -0.0782 -0.3194 0.080 Uiso 1 1 calc R A . C34 C -0.5456(7) -0.0362(5) -0.3425(4) 0.079(4) Uani 1 1 d GU A . H34 H -0.5652 -0.0276 -0.3054 0.095 Uiso 1 1 calc R . . C35 C -0.6017(6) -0.0186(5) -0.3885(6) 0.080(4) Uani 1 1 d GU . . H35 H -0.6597 0.0019 -0.3828 0.096 Uiso 1 1 calc R A . C36 C -0.5730(6) -0.0311(5) -0.4428(5) 0.079(3) Uani 1 1 d GU A . H36 H -0.6114 -0.0191 -0.4743 0.094 Uiso 1 1 calc R . . C37 C -0.4882(6) -0.0612(4) -0.4512(3) 0.066(3) Uani 1 1 d GU . . H37 H -0.4686 -0.0698 -0.4883 0.079 Uiso 1 1 calc R A . Te18 Te 0.16243(8) -0.22989(4) -0.23033(4) 0.0701(3) Uani 1 1 d . A . C38 C 0.3133(5) -0.1878(3) -0.2325(3) 0.061(3) Uani 1 1 d GU . . C39 C 0.3364(6) -0.2064(4) -0.2890(3) 0.069(3) Uani 1 1 d GU A . H39 H 0.2846 -0.2366 -0.3272 0.083 Uiso 1 1 calc R . . C40 C 0.4354(7) -0.1807(5) -0.2898(5) 0.076(4) Uani 1 1 d GU A . H40 H 0.4512 -0.1934 -0.3284 0.091 Uiso 1 1 calc R . . C41 C 0.5114(6) -0.1366(5) -0.2339(6) 0.081(4) Uani 1 1 d GU A . H41 H 0.5790 -0.1190 -0.2344 0.098 Uiso 1 1 calc R . . C42 C 0.4883(5) -0.1180(4) -0.1773(5) 0.087(4) Uani 1 1 d GU A . H42 H 0.5401 -0.0878 -0.1392 0.105 Uiso 1 1 calc R . . C43 C 0.3892(6) -0.1437(4) -0.1766(3) 0.075(4) Uani 1 1 d GU A . H43 H 0.3735 -0.1310 -0.1379 0.090 Uiso 1 1 calc R . . N6A N 0.0512(9) -0.0539(7) -0.1866(6) 0.095(2) Uani 0.580(9) 1 d PGU A 1 C44A C 0.0702(13) 0.0141(7) -0.1820(7) 0.104(3) Uani 0.580(9) 1 d PGU A 1 H44A H 0.0780 0.0223 -0.2170 0.125 Uiso 0.580(9) 1 calc PR A 1 C45A C 0.0779(18) 0.0701(7) -0.1261(9) 0.110(4) Uani 0.580(9) 1 d PGU A 1 H45A H 0.0909 0.1166 -0.1229 0.131 Uiso 0.580(9) 1 calc PR A 1 C46A C 0.0666(18) 0.0581(10) -0.0748(7) 0.110(4) Uani 0.580(9) 1 d PGU A 1 H46A H 0.0718 0.0963 -0.0367 0.132 Uiso 0.580(9) 1 calc PR A 1 C47A C 0.0475(16) -0.0100(11) -0.0795(6) 0.113(4) Uani 0.580(9) 1 d PGU A 1 H47A H 0.0398 -0.0182 -0.0445 0.135 Uiso 0.580(9) 1 calc PR A 1 C48A C 0.0398(13) -0.0660(8) -0.1354(7) 0.110(4) Uani 0.580(9) 1 d PGU A 1 H48A H 0.0268 -0.1124 -0.1386 0.132 Uiso 0.580(9) 1 calc PR A 1 N6B N 0.0562(14) -0.0609(7) -0.1934(5) 0.095(2) Uani 0.420(9) 1 d PGU A 2 C44B C -0.0117(16) -0.0170(10) -0.1777(7) 0.098(4) Uani 0.420(9) 1 d PGU A 2 H44B H -0.0811 -0.0290 -0.2045 0.117 Uiso 0.420(9) 1 calc PR A 2 C45B C 0.022(2) 0.0443(10) -0.1229(8) 0.106(4) Uani 0.420(9) 1 d PGU A 2 H45B H -0.0245 0.0742 -0.1121 0.127 Uiso 0.420(9) 1 calc PR A 2 C46B C 0.123(2) 0.0617(8) -0.0836(6) 0.109(4) Uani 0.420(9) 1 d PGU A 2 H46B H 0.1464 0.1036 -0.0461 0.131 Uiso 0.420(9) 1 calc PR A 2 C47B C 0.1914(16) 0.0179(11) -0.0993(6) 0.113(5) Uani 0.420(9) 1 d PGU A 2 H47B H 0.2608 0.0299 -0.0725 0.135 Uiso 0.420(9) 1 calc PR A 2 C48B C 0.1578(14) -0.0434(10) -0.1542(6) 0.105(4) Uani 0.420(9) 1 d PGU A 2 H48B H 0.2042 -0.0733 -0.1649 0.125 Uiso 0.420(9) 1 calc PR A 2 N7 N 0.1110(4) -0.1152(2) -0.4984(2) 0.038(2) Uani 1 1 d GU A . C49 C 0.1066(5) -0.0451(2) -0.4783(3) 0.047(3) Uani 1 1 d GU . . H49 H 0.0765 -0.0245 -0.4457 0.057 Uiso 1 1 calc R A . C50 C 0.1462(6) -0.0051(3) -0.5059(4) 0.055(3) Uani 1 1 d GU A . H50 H 0.1432 0.0428 -0.4921 0.066 Uiso 1 1 calc R . . C51 C 0.1903(7) -0.0352(4) -0.5536(4) 0.053(3) Uani 1 1 d GU . . H51 H 0.2174 -0.0079 -0.5724 0.063 Uiso 1 1 calc R A . C52 C 0.1947(7) -0.1054(4) -0.5738(3) 0.055(3) Uani 1 1 d GU A . H52 H 0.2248 -0.1260 -0.6064 0.066 Uiso 1 1 calc R . . C53 C 0.1551(5) -0.1454(3) -0.5462(3) 0.057(3) Uani 1 1 d GU . . H53 H 0.1581 -0.1933 -0.5600 0.069 Uiso 1 1 calc R A . N8 N 0.1709(4) -0.2504(2) -0.46987(18) 0.044(3) Uani 1 1 d GU A . C54 C 0.1495(5) -0.3232(2) -0.4958(3) 0.045(3) Uani 1 1 d GU . . H54 H 0.0801 -0.3490 -0.5072 0.054 Uiso 1 1 calc R A . C55 C 0.2295(6) -0.3581(3) -0.5051(4) 0.059(3) Uani 1 1 d GU A . H55 H 0.2149 -0.4078 -0.5228 0.071 Uiso 1 1 calc R . . C56 C 0.3310(6) -0.3203(4) -0.4884(4) 0.067(3) Uani 1 1 d GU . . H56 H 0.3858 -0.3441 -0.4947 0.080 Uiso 1 1 calc R A . C57 C 0.3525(4) -0.2475(4) -0.4625(4) 0.061(3) Uani 1 1 d GU A . H57 H 0.4219 -0.2217 -0.4511 0.073 Uiso 1 1 calc R . . C58 C 0.2724(4) -0.2126(3) -0.4532(3) 0.045(3) Uani 1 1 d GU . . H58 H 0.2871 -0.1629 -0.4355 0.054 Uiso 1 1 calc R A . N9A N -0.3631(11) -0.3818(4) -0.6466(5) 0.058(3) Uani 0.577(7) 1 d PDU A 1 C59A C -0.4052(14) -0.3388(6) -0.6704(5) 0.071(3) Uani 0.577(7) 1 d PDU A 1 H59A H -0.3922 -0.2901 -0.6448 0.085 Uiso 0.577(7) 1 calc PR A 1 C60A C -0.4678(16) -0.3665(6) -0.7328(6) 0.075(3) Uani 0.577(7) 1 d PDU A 1 H60A H -0.4859 -0.3370 -0.7531 0.090 Uiso 0.577(7) 1 calc PR A 1 C61A C -0.5019(16) -0.4373(5) -0.7634(6) 0.074(4) Uani 0.577(7) 1 d PDU A 1 H61A H -0.5445 -0.4579 -0.8059 0.089 Uiso 0.577(7) 1 calc PR A 1 C62A C -0.4743(10) -0.4794(6) -0.7326(5) 0.081(4) Uani 0.577(7) 1 d PDU A 1 H62A H -0.4984 -0.5288 -0.7543 0.097 Uiso 0.577(7) 1 calc PR A 1 C63A C -0.4138(8) -0.4510(5) -0.6722(5) 0.073(4) Uani 0.577(7) 1 d PDU A 1 H63A H -0.4065 -0.4780 -0.6483 0.088 Uiso 0.577(7) 1 calc PR A 1 N9B N -0.3574(7) -0.3742(6) -0.6493(5) 0.062(3) Uani 0.423(7) 1 d PGDU A 2 C59B C -0.3342(11) -0.3454(8) -0.6892(7) 0.063(4) Uani 0.423(7) 1 d PGDU A 2 H59B H -0.2635 -0.3290 -0.6856 0.076 Uiso 0.423(7) 1 calc PR A 2 C60B C -0.4145(16) -0.3408(11) -0.7343(8) 0.069(4) Uani 0.423(7) 1 d PGDU A 2 H60B H -0.3986 -0.3211 -0.7616 0.082 Uiso 0.423(7) 1 calc PR A 2 C61B C -0.5179(14) -0.3648(13) -0.7396(9) 0.074(4) Uani 0.423(7) 1 d PGDU A 2 H61B H -0.5728 -0.3616 -0.7704 0.089 Uiso 0.423(7) 1 calc PR A 2 C62B C -0.5411(8) -0.3935(11) -0.6996(9) 0.077(4) Uani 0.423(7) 1 d PGDU A 2 H62B H -0.6118 -0.4099 -0.7032 0.093 Uiso 0.423(7) 1 calc PR A 2 C63B C -0.4608(8) -0.3982(8) -0.6545(7) 0.068(3) Uani 0.423(7) 1 d PGDU A 2 H63B H -0.4767 -0.4178 -0.6272 0.082 Uiso 0.423(7) 1 calc PR A 2 N10 N -0.1731(3) -0.4527(2) -0.5850(2) 0.037(2) Uani 1 1 d GU A . C64 C -0.1817(5) -0.4849(3) -0.6484(2) 0.051(3) Uani 1 1 d GU . . H64 H -0.2075 -0.4635 -0.6754 0.061 Uiso 1 1 calc R A . C65 C -0.1525(7) -0.5483(3) -0.6725(3) 0.063(3) Uani 1 1 d GU A . H65 H -0.1583 -0.5703 -0.7158 0.075 Uiso 1 1 calc R . . C66 C -0.1146(7) -0.5795(3) -0.6330(4) 0.064(3) Uani 1 1 d GU . . H66 H -0.0947 -0.6229 -0.6495 0.077 Uiso 1 1 calc R A . C67 C -0.1061(6) -0.5474(3) -0.5696(4) 0.053(3) Uani 1 1 d GU A . H67 H -0.0802 -0.5688 -0.5426 0.064 Uiso 1 1 calc R . . C68 C -0.1353(5) -0.4840(3) -0.5456(3) 0.036(3) Uani 1 1 d GU . . H68 H -0.1295 -0.4620 -0.5022 0.043 Uiso 1 1 calc R A . N11 N -0.2348(5) -0.4240(3) -0.3610(2) 0.076(3) Uani 1 1 d GU A . C69 C -0.3223(5) -0.4753(4) -0.3751(3) 0.089(4) Uani 1 1 d GU . . H69 H -0.3902 -0.4688 -0.3900 0.106 Uiso 1 1 calc R A . C70 C -0.3105(8) -0.5362(4) -0.3675(4) 0.104(4) Uani 1 1 d GU A . H70 H -0.3703 -0.5713 -0.3772 0.125 Uiso 1 1 calc R . . C71 C -0.2111(9) -0.5458(4) -0.3458(5) 0.106(4) Uani 1 1 d GU . . H71 H -0.2030 -0.5874 -0.3406 0.127 Uiso 1 1 calc R A . C72 C -0.1236(7) -0.4944(5) -0.3316(4) 0.103(4) Uani 1 1 d GU A . H72 H -0.0557 -0.5010 -0.3167 0.124 Uiso 1 1 calc R . . C73 C -0.1354(5) -0.4336(4) -0.3392(3) 0.091(4) Uani 1 1 d GU . . H73 H -0.0756 -0.3985 -0.3295 0.109 Uiso 1 1 calc R A . N12 N -0.4161(5) -0.3343(3) -0.3364(3) 0.060(3) Uani 1 1 d GU A . C74 C -0.4048(6) -0.3045(4) -0.2725(3) 0.074(4) Uani 1 1 d GU . . H74 H -0.3389 -0.2775 -0.2435 0.089 Uiso 1 1 calc R A . C75 C -0.4900(8) -0.3141(6) -0.2511(4) 0.085(4) Uani 1 1 d GU A . H75 H -0.4823 -0.2938 -0.2074 0.101 Uiso 1 1 calc R . . C76 C -0.5865(7) -0.3536(6) -0.2935(5) 0.082(4) Uani 1 1 d GU . . H76 H -0.6447 -0.3602 -0.2788 0.098 Uiso 1 1 calc R A . C77 C -0.5978(5) -0.3834(5) -0.3574(5) 0.086(4) Uani 1 1 d GU A . H77 H -0.6637 -0.4104 -0.3864 0.103 Uiso 1 1 calc R . . C78 C -0.5126(5) -0.3738(4) -0.3789(3) 0.076(4) Uani 1 1 d GU . . H78 H -0.5203 -0.3942 -0.4226 0.092 Uiso 1 1 calc R A . N13 N -0.4655(9) -0.1880(6) 0.0887(5) 0.203(4) Uani 1 1 d GU . . C79 C -0.4050(11) -0.1270(7) 0.0942(6) 0.210(4) Uani 1 1 d GU . . H79 H -0.3587 -0.1296 0.0695 0.252 Uiso 1 1 calc R . . C80 C -0.4123(16) -0.0622(6) 0.1358(8) 0.225(4) Uani 1 1 d GU . . H80 H -0.3709 -0.0205 0.1395 0.270 Uiso 1 1 calc R . . C81 C -0.4800(18) -0.0584(8) 0.1719(8) 0.219(4) Uani 1 1 d GU . . H81 H -0.4850 -0.0142 0.2003 0.263 Uiso 1 1 calc R . . C82 C -0.5405(14) -0.1194(10) 0.1664(7) 0.216(4) Uani 1 1 d GU . . H82 H -0.5868 -0.1169 0.1910 0.259 Uiso 1 1 calc R . . C83 C -0.5333(10) -0.1842(8) 0.1248(6) 0.205(4) Uani 1 1 d GU . . H83 H -0.5746 -0.2259 0.1210 0.246 Uiso 1 1 calc R . . N14 N -0.4389(6) -0.3426(4) -0.0954(3) 0.118(3) Uani 0.93 1 d PGU B 1 C84 C -0.4545(7) -0.2754(4) -0.0825(5) 0.115(4) Uani 0.93 1 d PGU B 1 H84 H -0.3975 -0.2361 -0.0584 0.139 Uiso 0.93 1 calc PR B 1 C85 C -0.5533(8) -0.2655(5) -0.1048(6) 0.130(4) Uani 0.93 1 d PGU B 1 H85 H -0.5640 -0.2195 -0.0959 0.156 Uiso 0.93 1 calc PR B 1 C86 C -0.6367(7) -0.3229(7) -0.1400(5) 0.120(4) Uani 0.93 1 d PGU B 1 H86 H -0.7043 -0.3162 -0.1553 0.144 Uiso 0.93 1 calc PR B 1 C87 C -0.6212(6) -0.3902(6) -0.1530(4) 0.113(4) Uani 0.93 1 d PGU B 1 H87 H -0.6782 -0.4295 -0.1771 0.135 Uiso 0.93 1 calc PR B 1 C88 C -0.5223(6) -0.4001(4) -0.1307(4) 0.107(4) Uani 0.93 1 d PGU B 1 H88 H -0.5117 -0.4461 -0.1396 0.129 Uiso 0.93 1 calc PR B 1 N15 N -0.2165(8) -0.0793(5) -0.1031(4) 0.163(4) Uani 0.93 1 d PGU C 1 C89 C -0.2319(10) -0.0115(5) -0.0848(5) 0.148(3) Uani 0.93 1 d PGU C 1 H89 H -0.2046 0.0182 -0.1016 0.178 Uiso 0.93 1 calc PR C 1 C90 C -0.2873(12) 0.0129(6) -0.0420(6) 0.155(3) Uani 0.93 1 d PGU C 1 H90 H -0.2978 0.0593 -0.0295 0.185 Uiso 0.93 1 calc PR C 1 C91 C -0.3272(11) -0.0305(8) -0.0174(6) 0.173(4) Uani 0.93 1 d PGU C 1 H91 H -0.3651 -0.0138 0.0118 0.207 Uiso 0.93 1 calc PR C 1 C92 C -0.3118(11) -0.0983(7) -0.0357(6) 0.177(4) Uani 0.93 1 d PGU C 1 H92 H -0.3391 -0.1280 -0.0189 0.213 Uiso 0.93 1 calc PR C 1 C93 C -0.2564(10) -0.1228(5) -0.0785(5) 0.175(4) Uani 0.93 1 d PGU C 1 H93 H -0.2459 -0.1691 -0.0910 0.211 Uiso 0.93 1 calc PR C 1 Te19 Te -0.26238(6) -0.209247(9) -0.059378(4) 0.061(3) Uani 0.07 1 d PDU D 2 Te20 Te -0.265720(9) -0.141464(14) -0.134317(6) 0.065(3) Uani 0.07 1 d PDU D 2 C94 C -0.40026(6) -0.290429(14) -0.094193(7) 0.1323(16) Uiso 0.07 1 d PGDU D 2 C95 C -0.49430(6) -0.27360(2) -0.086584(10) 0.1323(16) Uiso 0.07 1 d PGDU D 2 H95 H -0.4974 -0.2261 -0.0659 0.159 Uiso 0.07 1 calc PR D 2 C96 C -0.58386(6) -0.32633(3) -0.109198(13) 0.1323(16) Uiso 0.07 1 d PGDU D 2 H96 H -0.6481 -0.3148 -0.1040 0.159 Uiso 0.07 1 calc PR D 2 C97 C -0.57937(7) -0.39589(2) -0.139421(13) 0.1323(16) Uiso 0.07 1 d PGDU D 2 H97 H -0.6406 -0.4319 -0.1549 0.159 Uiso 0.07 1 calc PR D 2 C98 C -0.48533(7) -0.412721(16) -0.147031(11) 0.1323(16) Uiso 0.07 1 d PGDU D 2 H98 H -0.4823 -0.4603 -0.1677 0.159 Uiso 0.07 1 calc PR D 2 C99 C -0.39577(6) -0.359991(14) -0.124417(8) 0.1323(16) Uiso 0.07 1 d PGDU D 2 H99 H -0.3315 -0.3715 -0.1296 0.159 Uiso 0.07 1 calc PR D 2 C100 C -0.242380(15) -0.03097(2) -0.081953(10) 0.1323(16) Uiso 0.07 1 d PGDU D 2 C101 C -0.16365(2) 0.00335(2) -0.025216(12) 0.1323(16) Uiso 0.07 1 d PGDU D 2 H101 H -0.1202 -0.0222 -0.0097 0.159 Uiso 0.07 1 calc PR D 2 C102 C -0.14849(3) 0.07512(2) 0.008795(13) 0.1323(16) Uiso 0.07 1 d PGDU D 2 H102 H -0.0947 0.0986 0.0476 0.159 Uiso 0.07 1 calc PR D 2 C103 C -0.21206(3) 0.11257(2) -0.013932(15) 0.1323(16) Uiso 0.07 1 d PGDU D 2 H103 H -0.2017 0.1616 0.0093 0.159 Uiso 0.07 1 calc PR D 2 C104 C -0.29079(3) 0.07824(2) -0.070670(16) 0.1323(16) Uiso 0.07 1 d PGDU D 2 H104 H -0.3342 0.1038 -0.0862 0.159 Uiso 0.07 1 calc PR D 2 C105 C -0.305952(19) 0.00648(2) -0.104681(13) 0.1323(16) Uiso 0.07 1 d PGDU D 2 H105 H -0.3598 -0.0170 -0.1435 0.159 Uiso 0.07 1 calc PR D 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ho1 0.0724(4) 0.0315(2) 0.0436(2) 0.02186(18) 0.0239(2) 0.0254(2) Ho2 0.0549(3) 0.0305(2) 0.0487(2) 0.01872(19) 0.0291(2) 0.0166(2) Ho3 0.0529(3) 0.0342(2) 0.0402(2) 0.02118(18) 0.0238(2) 0.0154(2) O1 0.040(4) 0.028(3) 0.049(3) 0.028(2) 0.019(3) 0.016(3) Te1 0.0818(5) 0.0315(3) 0.0505(4) 0.0216(3) 0.0338(4) 0.0158(4) Te2 0.1062(6) 0.0367(4) 0.0502(4) 0.0244(3) 0.0425(4) 0.0120(4) Te3 0.0571(5) 0.0434(4) 0.0425(3) 0.0242(3) 0.0193(3) 0.0153(3) Te4 0.0613(5) 0.0421(3) 0.0749(4) 0.0373(3) 0.0210(4) 0.0222(4) Te5 0.0508(4) 0.0369(4) 0.0460(4) 0.0096(3) 0.0226(3) 0.0175(3) Te6 0.0555(5) 0.0416(4) 0.0542(4) 0.0118(3) 0.0195(4) 0.0208(4) Te7 0.1200(7) 0.0398(4) 0.0453(4) 0.0238(3) 0.0281(4) 0.0255(4) C1 0.087(5) 0.072(5) 0.081(5) 0.044(4) 0.013(4) 0.029(4) C2 0.084(5) 0.074(5) 0.080(5) 0.041(3) 0.013(5) 0.022(5) C3 0.082(5) 0.079(5) 0.089(5) 0.036(4) 0.025(4) 0.022(4) C4 0.089(5) 0.091(5) 0.093(5) 0.039(4) 0.018(4) 0.014(5) C5 0.096(5) 0.096(5) 0.075(5) 0.039(4) 0.017(5) 0.022(5) C6 0.089(5) 0.085(5) 0.069(5) 0.044(4) 0.005(4) 0.023(4) N1 0.092(5) 0.068(4) 0.069(4) 0.032(3) 0.021(4) 0.024(4) C7 0.108(5) 0.064(4) 0.088(5) 0.039(4) 0.026(5) 0.031(4) C8 0.116(5) 0.083(5) 0.099(5) 0.054(4) 0.019(5) 0.025(5) C9 0.114(5) 0.085(5) 0.089(5) 0.044(4) 0.038(5) 0.038(4) C10 0.100(5) 0.082(5) 0.088(5) 0.036(4) 0.031(5) 0.039(4) C11 0.098(5) 0.072(4) 0.069(5) 0.033(4) 0.022(5) 0.030(4) N2 0.105(5) 0.086(5) 0.091(4) 0.048(3) 0.035(4) 0.013(4) C12 0.119(5) 0.124(6) 0.111(5) 0.066(4) 0.030(4) 0.001(5) C13 0.135(5) 0.140(6) 0.101(5) 0.071(4) 0.034(5) 0.002(5) C14 0.141(5) 0.142(6) 0.103(5) 0.066(4) 0.044(4) 0.018(5) C15 0.140(6) 0.140(6) 0.124(5) 0.063(4) 0.055(4) 0.011(5) C16 0.125(5) 0.106(6) 0.111(5) 0.058(4) 0.047(5) 0.017(5) N3 0.079(5) 0.052(4) 0.052(4) 0.028(3) 0.032(3) 0.018(4) C17 0.081(5) 0.052(5) 0.056(4) 0.020(4) 0.029(4) 0.014(4) C18 0.082(5) 0.055(5) 0.060(4) 0.024(4) 0.024(4) 0.010(4) C19 0.095(6) 0.057(5) 0.085(5) 0.023(4) 0.032(4) 0.014(4) C20 0.111(6) 0.092(6) 0.100(5) 0.019(5) 0.052(4) -0.005(5) C21 0.095(6) 0.077(5) 0.086(5) 0.023(4) 0.044(4) -0.006(5) N4 0.062(4) 0.055(4) 0.056(4) 0.022(3) 0.037(3) 0.019(3) C22 0.061(5) 0.058(4) 0.061(4) 0.028(3) 0.026(4) 0.017(4) C23 0.057(5) 0.057(4) 0.078(5) 0.029(3) 0.023(4) 0.017(4) C24 0.054(5) 0.051(5) 0.068(5) 0.013(4) 0.028(4) 0.023(4) C25 0.064(5) 0.069(5) 0.059(4) 0.027(3) 0.028(4) 0.011(4) C26 0.071(5) 0.073(5) 0.062(4) 0.031(3) 0.032(4) 0.016(4) N5 0.063(4) 0.049(4) 0.051(4) 0.025(3) 0.024(3) 0.025(3) C27 0.082(5) 0.073(5) 0.080(5) 0.012(4) 0.016(5) 0.042(4) C28 0.080(5) 0.076(5) 0.082(5) 0.007(4) 0.024(4) 0.041(4) C29 0.088(5) 0.071(5) 0.062(5) 0.014(4) 0.019(4) 0.026(4) C30 0.076(5) 0.061(5) 0.056(5) 0.026(4) 0.013(4) 0.005(4) C31 0.078(5) 0.051(4) 0.050(4) 0.033(3) 0.023(4) 0.014(4) Ho4 0.0782(4) 0.0354(2) 0.0497(2) 0.03001(18) 0.0264(3) 0.0230(2) Ho5 0.0633(3) 0.0261(2) 0.0467(2) 0.02462(16) 0.0263(2) 0.0182(2) Ho6 0.0527(3) 0.0283(2) 0.0483(2) 0.02575(17) 0.0261(2) 0.0153(2) Ho7 0.0674(3) 0.0311(2) 0.0519(2) 0.02774(18) 0.0300(2) 0.0174(2) Te8 0.0602(4) 0.0305(3) 0.0486(3) 0.0276(2) 0.0282(3) 0.0195(3) Te9 0.0741(5) 0.0308(3) 0.0547(3) 0.0291(2) 0.0301(3) 0.0252(3) Te10 0.0682(5) 0.0344(3) 0.0522(4) 0.0237(3) 0.0210(4) 0.0174(4) Te11 0.0754(5) 0.0318(3) 0.0529(3) 0.0308(2) 0.0230(4) 0.0193(3) Te12 0.0771(5) 0.0348(3) 0.0490(3) 0.0229(3) 0.0352(3) 0.0095(4) Te13 0.0618(5) 0.0509(4) 0.0572(4) 0.0358(3) 0.0335(3) 0.0269(3) Te14 0.0657(5) 0.0348(3) 0.0591(4) 0.0265(3) 0.0351(3) 0.0082(4) Te15 0.0843(5) 0.0326(3) 0.0614(4) 0.0282(3) 0.0377(4) 0.0235(4) Te16 0.0917(6) 0.0459(3) 0.0542(4) 0.0362(3) 0.0293(4) 0.0227(4) Te17 0.0734(5) 0.0367(3) 0.0599(4) 0.0306(3) 0.0287(4) 0.0250(3) C32 0.068(5) 0.036(4) 0.065(4) 0.035(3) 0.018(4) 0.020(4) C33 0.065(5) 0.064(5) 0.076(4) 0.034(4) 0.022(4) 0.014(4) C34 0.074(5) 0.072(5) 0.091(5) 0.030(4) 0.030(4) 0.013(4) C35 0.074(5) 0.066(5) 0.098(5) 0.030(4) 0.022(4) 0.028(4) C36 0.084(5) 0.065(5) 0.089(4) 0.040(4) 0.006(4) 0.034(4) C37 0.076(5) 0.048(4) 0.080(4) 0.037(3) 0.013(4) 0.022(4) Te18 0.1046(7) 0.0647(4) 0.0674(4) 0.0504(3) 0.0271(5) 0.0342(5) C38 0.075(5) 0.054(5) 0.063(4) 0.035(4) 0.015(4) 0.024(4) C39 0.076(5) 0.065(5) 0.076(4) 0.039(4) 0.022(4) 0.021(4) C40 0.076(5) 0.076(5) 0.083(5) 0.038(4) 0.025(4) 0.023(5) C41 0.088(5) 0.078(5) 0.081(5) 0.037(4) 0.020(4) 0.021(5) C42 0.087(5) 0.083(6) 0.082(5) 0.025(4) 0.024(4) 0.019(5) C43 0.074(5) 0.072(5) 0.082(5) 0.036(4) 0.012(4) 0.034(4) N6A 0.107(3) 0.093(3) 0.092(3) 0.048(3) 0.025(3) 0.022(3) C44A 0.114(5) 0.095(4) 0.100(4) 0.044(4) 0.015(4) 0.030(5) C45A 0.117(5) 0.102(5) 0.106(5) 0.043(4) 0.025(5) 0.029(5) C46A 0.112(5) 0.107(5) 0.108(4) 0.041(4) 0.031(5) 0.026(5) C47A 0.120(7) 0.109(5) 0.105(5) 0.043(4) 0.030(5) 0.024(6) C48A 0.122(6) 0.108(5) 0.102(5) 0.045(4) 0.035(5) 0.017(5) N6B 0.107(3) 0.093(3) 0.092(3) 0.048(3) 0.025(3) 0.022(3) C44B 0.103(5) 0.098(5) 0.094(5) 0.040(4) 0.029(5) 0.028(4) C45B 0.108(5) 0.101(5) 0.105(5) 0.042(4) 0.025(4) 0.025(4) C46B 0.110(5) 0.102(5) 0.109(5) 0.040(5) 0.025(5) 0.030(5) C47B 0.108(6) 0.108(6) 0.111(7) 0.033(5) 0.033(6) 0.027(5) C48B 0.104(5) 0.100(6) 0.102(6) 0.036(5) 0.025(5) 0.027(5) N7 0.054(4) 0.032(3) 0.046(3) 0.030(2) 0.015(3) 0.020(3) C49 0.047(5) 0.036(4) 0.061(4) 0.028(3) 0.008(4) 0.011(4) C50 0.059(5) 0.044(4) 0.068(4) 0.033(3) 0.013(4) 0.016(4) C51 0.062(5) 0.052(4) 0.063(4) 0.046(3) 0.013(4) 0.018(4) C52 0.063(5) 0.048(4) 0.068(4) 0.033(3) 0.026(4) 0.011(4) C53 0.068(5) 0.054(4) 0.059(4) 0.030(3) 0.026(4) 0.011(4) N8 0.051(4) 0.035(3) 0.048(4) 0.020(3) 0.010(4) 0.014(3) C54 0.064(4) 0.029(4) 0.056(4) 0.020(3) 0.036(4) 0.020(4) C55 0.062(5) 0.050(4) 0.072(5) 0.025(4) 0.029(4) 0.020(4) C56 0.066(5) 0.062(4) 0.075(5) 0.029(4) 0.022(4) 0.014(4) C57 0.061(5) 0.056(4) 0.075(5) 0.034(4) 0.022(4) 0.020(4) C58 0.048(4) 0.045(4) 0.055(4) 0.026(3) 0.028(4) 0.011(4) N9A 0.065(5) 0.065(4) 0.054(4) 0.032(3) 0.020(4) 0.016(4) C59A 0.074(5) 0.071(4) 0.066(4) 0.037(4) 0.009(4) 0.012(4) C60A 0.079(5) 0.085(4) 0.066(4) 0.042(4) 0.019(4) 0.007(4) C61A 0.080(6) 0.084(5) 0.062(5) 0.034(4) 0.027(5) 0.006(5) C62A 0.084(6) 0.084(5) 0.070(6) 0.026(4) 0.024(5) 0.019(6) C63A 0.073(5) 0.075(4) 0.067(5) 0.028(4) 0.018(5) 0.013(5) N9B 0.067(4) 0.065(5) 0.058(4) 0.029(4) 0.019(4) 0.017(4) C59B 0.067(5) 0.066(5) 0.059(5) 0.029(4) 0.018(4) 0.020(5) C60B 0.069(5) 0.075(5) 0.065(5) 0.033(4) 0.019(4) 0.015(5) C61B 0.071(5) 0.084(5) 0.071(5) 0.042(4) 0.019(5) 0.006(5) C62B 0.075(5) 0.083(6) 0.073(5) 0.035(4) 0.019(4) 0.009(5) C63B 0.070(5) 0.073(5) 0.062(4) 0.031(4) 0.019(4) 0.011(4) N10 0.043(4) 0.028(3) 0.045(3) 0.017(3) 0.018(3) 0.013(3) C64 0.065(5) 0.048(4) 0.044(4) 0.019(3) 0.021(4) 0.019(4) C65 0.082(5) 0.052(4) 0.051(4) 0.014(3) 0.022(4) 0.028(4) C66 0.081(6) 0.048(4) 0.063(4) 0.022(3) 0.019(4) 0.021(4) C67 0.064(5) 0.040(4) 0.065(4) 0.026(3) 0.027(4) 0.012(4) C68 0.048(5) 0.023(3) 0.056(4) 0.031(3) 0.022(4) 0.017(3) N11 0.082(5) 0.076(4) 0.082(4) 0.044(3) 0.030(4) 0.015(4) C69 0.101(5) 0.070(5) 0.094(5) 0.039(4) 0.022(5) 0.015(4) C70 0.123(5) 0.093(5) 0.101(5) 0.055(4) 0.023(5) 0.011(5) C71 0.125(6) 0.097(5) 0.094(6) 0.051(4) 0.008(5) 0.029(4) C72 0.115(5) 0.097(5) 0.096(5) 0.053(4) 0.001(5) 0.034(4) C73 0.102(5) 0.085(5) 0.085(5) 0.039(4) 0.018(5) 0.028(5) N12 0.075(4) 0.063(4) 0.060(4) 0.036(3) 0.030(3) 0.023(4) C74 0.070(5) 0.090(5) 0.067(4) 0.030(4) 0.028(4) 0.032(5) C75 0.088(5) 0.102(6) 0.071(5) 0.037(4) 0.033(4) 0.027(5) C76 0.095(5) 0.079(5) 0.078(4) 0.034(4) 0.041(4) 0.003(5) C77 0.092(5) 0.079(6) 0.075(5) 0.019(4) 0.039(4) -0.010(5) C78 0.079(5) 0.075(6) 0.065(5) 0.013(4) 0.036(4) 0.010(5) N13 0.204(6) 0.204(5) 0.205(6) 0.084(5) 0.069(5) 0.051(5) C79 0.217(6) 0.207(6) 0.212(6) 0.087(5) 0.076(5) 0.044(5) C80 0.230(6) 0.218(6) 0.225(6) 0.087(5) 0.076(5) 0.045(5) C81 0.224(6) 0.213(6) 0.220(6) 0.088(5) 0.073(5) 0.049(5) C82 0.210(6) 0.217(6) 0.215(6) 0.079(5) 0.074(5) 0.046(5) C83 0.202(6) 0.205(6) 0.209(6) 0.087(5) 0.065(5) 0.046(5) N14 0.129(4) 0.120(4) 0.119(4) 0.062(4) 0.034(4) 0.040(4) C84 0.125(5) 0.118(4) 0.118(5) 0.061(4) 0.040(5) 0.033(4) C85 0.131(5) 0.126(5) 0.130(5) 0.052(4) 0.030(5) 0.041(4) C86 0.120(5) 0.128(5) 0.122(5) 0.057(5) 0.041(5) 0.038(4) C87 0.123(5) 0.124(4) 0.110(5) 0.066(4) 0.045(4) 0.018(4) C88 0.124(5) 0.110(4) 0.110(5) 0.067(4) 0.035(4) 0.035(4) N15 0.161(6) 0.163(5) 0.158(5) 0.063(4) 0.046(4) 0.034(5) C89 0.147(5) 0.148(4) 0.145(4) 0.060(4) 0.040(4) 0.022(4) C90 0.154(5) 0.150(4) 0.151(5) 0.058(4) 0.045(4) 0.023(4) C91 0.179(6) 0.170(5) 0.172(6) 0.075(4) 0.057(5) 0.029(5) C92 0.187(6) 0.174(5) 0.177(6) 0.082(5) 0.050(5) 0.039(6) C93 0.181(6) 0.171(5) 0.175(6) 0.078(4) 0.047(5) 0.035(5) Te19 0.078(6) 0.062(3) 0.059(2) 0.0346(15) 0.031(4) 0.026(5) Te20 0.061(6) 0.078(3) 0.066(3) 0.0449(18) 0.017(4) 0.007(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ho1 O1 2.128(7) . ? Ho1 N1 2.470(7) . ? Ho1 Te7 3.0062(9) . ? Ho1 Te6 3.1107(12) . ? Ho1 Te1 3.1238(9) . ? Ho1 Te2 3.1469(12) . ? Ho1 Te5 3.1686(10) . ? Ho2 O1 2.140(7) . ? Ho2 N5 2.476(5) . ? Ho2 N4 2.482(5) . ? Ho2 Te1 3.0589(10) . ? Ho2 Te3 3.0879(10) . ? Ho2 Te2 3.1475(11) . ? Ho2 Te4 3.1529(11) . ? Ho3 O1 2.097(7) . ? Ho3 N3 2.443(5) . ? Ho3 N2 2.469(8) . ? Ho3 Te5 3.0551(10) . ? Ho3 Te3 3.0591(9) . ? Ho3 Te4 3.1421(11) . ? Ho3 Te6 3.1668(11) . ? Te1 Te2 2.7737(10) . ? Te1 Te5 3.5819(12) 2_545 ? Te3 Te4 2.7667(10) . ? Te3 Te5 3.5665(12) 2_545 ? Te5 Te6 2.7525(9) . ? Te5 Te5 3.5002(14) 2_545 ? Te5 Te3 3.5665(12) 2_545 ? Te5 Te1 3.5819(12) 2_545 ? Te7 C1 2.138(7) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C2 H2 0.9500 . ? C3 C4 1.3900 . ? C3 H3 0.9500 . ? C4 C5 1.3900 . ? C4 H4 0.9500 . ? C5 C6 1.3900 . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? N1 C7 1.3900 . ? N1 C11 1.3900 . ? C7 C8 1.3900 . ? C7 H7 0.9500 . ? C8 C9 1.3900 . ? C8 H8 0.9500 . ? C9 C10 1.3900 . ? C9 H9 0.9500 . ? C10 C11 1.3900 . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? N2 C12 1.3900 . ? N2 C16 1.3900 . ? C12 C13 1.3900 . ? C12 H12 0.9500 . ? C13 C14 1.3900 . ? C13 H13 0.9500 . ? C14 C15 1.3900 . ? C14 H14 0.9500 . ? C15 C16 1.3900 . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? N3 C17 1.3900 . ? N3 C21 1.3900 . ? C17 C18 1.3900 . ? C17 H17 0.9500 . ? C18 C19 1.3900 . ? C18 H18 0.9500 . ? C19 C20 1.3900 . ? C19 H19 0.9500 . ? C20 C21 1.3900 . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? N4 C22 1.3900 . ? N4 C26 1.3900 . ? C22 C23 1.3900 . ? C22 H22 0.9500 . ? C23 C24 1.3900 . ? C23 H23 0.9500 . ? C24 C25 1.3900 . ? C24 H24 0.9500 . ? C25 C26 1.3900 . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? N5 C27 1.3900 . ? N5 C31 1.3900 . ? C27 C28 1.3900 . ? C27 H27 0.9500 . ? C28 C29 1.3900 . ? C28 H28 0.9500 . ? C29 C30 1.3900 . ? C29 H29 0.9500 . ? C30 C31 1.3900 . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? Ho4 N6A 2.566(11) . ? Ho4 Te18 3.0281(12) . ? Ho4 Te16 3.0285(12) . ? Ho4 Te15 3.0422(12) . ? Ho4 Te10 3.0635(12) . ? Ho4 Te9 3.0678(10) . ? Ho4 Te8 3.1268(7) . ? Ho5 N8 2.426(5) . ? Ho5 N7 2.446(5) . ? Ho5 Te11 3.0240(10) . ? Ho5 Te9 3.0277(9) . ? Ho5 Te8 3.0672(10) . ? Ho5 Te10 3.0829(8) . ? Ho5 Te12 3.0846(8) . ? Ho6 N9A 2.460(11) . ? Ho6 N10 2.470(5) . ? Ho6 Te13 3.0111(10) . ? Ho6 Te14 3.0375(11) . ? Ho6 Te11 3.0389(9) . ? Ho6 Te12 3.0819(11) . ? Ho6 Te8 3.0952(9) . ? Ho7 N11 2.402(7) . ? Ho7 N12 2.509(7) . ? Ho7 Te13 3.0102(10) . ? Ho7 Te15 3.0212(9) . ? Ho7 Te14 3.0733(8) . ? Ho7 Te8 3.0962(11) . ? Ho7 Te16 3.1094(9) . ? Te9 Te10 2.7659(13) . ? Te9 Te17 3.6535(12) . ? Te11 Te12 2.7592(12) . ? Te11 Te17 3.6201(12) . ? Te13 Te14 2.9371(11) . ? Te13 Te17 3.0765(10) . ? Te15 Te16 2.8763(13) . ? Te15 Te17 3.2410(13) . ? Te17 C32 2.098(6) . ? C32 C33 1.3900 . ? C32 C37 1.3900 . ? C33 C34 1.3900 . ? C33 H33 0.9500 . ? C34 C35 1.3900 . ? C34 H34 0.9500 . ? C35 C36 1.3900 . ? C35 H35 0.9500 . ? C36 C37 1.3900 . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? Te18 C38 2.147(7) . ? C38 C39 1.3900 . ? C38 C43 1.3900 . ? C39 C40 1.3900 . ? C39 H39 0.9500 . ? C40 C41 1.3900 . ? C40 H40 0.9500 . ? C41 C42 1.3900 . ? C41 H41 0.9500 . ? C42 C43 1.3900 . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? N6A C44A 1.3900 . ? N6A C48A 1.3900 . ? C44A C45A 1.3900 . ? C44A H44A 0.9500 . ? C45A C46A 1.3900 . ? C45A H45A 0.9500 . ? C46A C47A 1.3900 . ? C46A H46A 0.9500 . ? C47A C48A 1.3900 . ? C47A H47A 0.9500 . ? C48A H48A 0.9500 . ? N6B C44B 1.3900 . ? N6B C48B 1.3900 . ? C44B C45B 1.3900 . ? C44B H44B 0.9500 . ? C45B C46B 1.3900 . ? C45B H45B 0.9500 . ? C46B C47B 1.3900 . ? C46B H46B 0.9500 . ? C47B C48B 1.3900 . ? C47B H47B 0.9500 . ? C48B H48B 0.9500 . ? N7 C49 1.3900 . ? N7 C53 1.3900 . ? C49 C50 1.3900 . ? C49 H49 0.9500 . ? C50 C51 1.3900 . ? C50 H50 0.9500 . ? C51 C52 1.3900 . ? C51 H51 0.9500 . ? C52 C53 1.3900 . ? C52 H52 0.9500 . ? C53 H53 0.9500 . ? N8 C54 1.3900 . ? N8 C58 1.3900 . ? C54 C55 1.3900 . ? C54 H54 0.9500 . ? C55 C56 1.3900 . ? C55 H55 0.9500 . ? C56 C57 1.3900 . ? C56 H56 0.9500 . ? C57 C58 1.3900 . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? N9A C59A 1.359(16) . ? N9A C63A 1.374(13) . ? C59A C60A 1.398(15) . ? C59A H59A 0.9500 . ? C60A C61A 1.359(13) . ? C60A H60A 0.9500 . ? C61A C62A 1.392(17) . ? C61A H61A 0.9500 . ? C62A C63A 1.353(13) . ? C62A H62A 0.9500 . ? C63A H63A 0.9500 . ? N9B C59B 1.3900 . ? N9B C63B 1.3900 . ? C59B C60B 1.3900 . ? C59B H59B 0.9500 . ? C60B C61B 1.3900 . ? C60B H60B 0.9500 . ? C61B C62B 1.3900 . ? C61B H61B 0.9500 . ? C62B C63B 1.3900 . ? C62B H62B 0.9500 . ? C63B H63B 0.9500 . ? N10 C64 1.3900 . ? N10 C68 1.3900 . ? C64 C65 1.3900 . ? C64 H64 0.9500 . ? C65 C66 1.3900 . ? C65 H65 0.9500 . ? C66 C67 1.3900 . ? C66 H66 0.9500 . ? C67 C68 1.3900 . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? N11 C69 1.3900 . ? N11 C73 1.3900 . ? C69 C70 1.3900 . ? C69 H69 0.9500 . ? C70 C71 1.3900 . ? C70 H70 0.9500 . ? C71 C72 1.3900 . ? C71 H71 0.9500 . ? C72 C73 1.3900 . ? C72 H72 0.9500 . ? C73 H73 0.9500 . ? N12 C74 1.3900 . ? N12 C78 1.3900 . ? C74 C75 1.3900 . ? C74 H74 0.9500 . ? C75 C76 1.3900 . ? C75 H75 0.9500 . ? C76 C77 1.3900 . ? C76 H76 0.9500 . ? C77 C78 1.3900 . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? N13 C79 1.3900 . ? N13 C83 1.3900 . ? C79 C80 1.3900 . ? C79 H79 0.9500 . ? C80 C81 1.3900 . ? C80 H80 0.9500 . ? C81 C82 1.3900 . ? C81 H81 0.9500 . ? C82 C83 1.3900 . ? C82 H82 0.9500 . ? C83 H83 0.9500 . ? N14 C84 1.3900 . ? N14 C88 1.3900 . ? C84 C85 1.3900 . ? C84 H84 0.9500 . ? C85 C86 1.3900 . ? C85 H85 0.9500 . ? C86 C87 1.3900 . ? C86 H86 0.9500 . ? C87 C88 1.3900 . ? C87 H87 0.9500 . ? C88 H88 0.9500 . ? N15 C89 1.3900 . ? N15 C93 1.3900 . ? C89 C90 1.3900 . ? C89 H89 0.9500 . ? C90 C91 1.3900 . ? C90 H90 0.9500 . ? C91 C92 1.3900 . ? C91 H91 0.9500 . ? C92 C93 1.3900 . ? C92 H92 0.9500 . ? C93 H93 0.9500 . ? Te19 C94 2.1400 . ? Te19 Te20 2.6958(3) . ? Te20 C100 2.1400 . ? C94 C95 1.3900 . ? C94 C99 1.3900 . ? C95 C96 1.3900 . ? C95 H95 0.9500 . ? C96 C97 1.3900 . ? C96 H96 0.9500 . ? C97 C98 1.3900 . ? C97 H97 0.9500 . ? C98 C99 1.3900 . ? C98 H98 0.9500 . ? C99 H99 0.9500 . ? C100 C101 1.3900 . ? C100 C105 1.3900 . ? C101 C102 1.3900 . ? C101 H101 0.9500 . ? C102 C103 1.3900 . ? C102 H102 0.9500 . ? C103 C104 1.3900 . ? C103 H103 0.9500 . ? C104 C105 1.3900 . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? 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 O1 Ho1 N1 164.56(18) . . ? O1 Ho1 Te7 96.39(14) . . ? N1 Ho1 Te7 99.04(11) . . ? O1 Ho1 Te6 83.40(19) . . ? N1 Ho1 Te6 97.49(16) . . ? Te7 Ho1 Te6 87.99(3) . . ? O1 Ho1 Te1 84.08(15) . . ? N1 Ho1 Te1 85.18(13) . . ? Te7 Ho1 Te1 132.66(3) . . ? Te6 Ho1 Te1 138.55(3) . . ? O1 Ho1 Te2 83.9(2) . . ? N1 Ho1 Te2 98.26(16) . . ? Te7 Ho1 Te2 80.37(3) . . ? Te6 Ho1 Te2 161.69(3) . . ? Te1 Ho1 Te2 52.50(2) . . ? O1 Ho1 Te5 83.45(19) . . ? N1 Ho1 Te5 85.02(14) . . ? Te7 Ho1 Te5 139.85(3) . . ? Te6 Ho1 Te5 51.99(2) . . ? Te1 Ho1 Te5 87.39(2) . . ? Te2 Ho1 Te5 138.95(2) . . ? O1 Ho2 N5 96.0(2) . . ? O1 Ho2 N4 175.1(2) . . ? N5 Ho2 N4 87.63(17) . . ? O1 Ho2 Te1 85.53(17) . . ? N5 Ho2 Te1 138.07(15) . . ? N4 Ho2 Te1 94.03(13) . . ? O1 Ho2 Te3 83.70(18) . . ? N5 Ho2 Te3 136.49(15) . . ? N4 Ho2 Te3 91.41(12) . . ? Te1 Ho2 Te3 85.40(3) . . ? O1 Ho2 Te2 83.7(2) . . ? N5 Ho2 Te2 85.34(15) . . ? N4 Ho2 Te2 99.93(14) . . ? Te1 Ho2 Te2 53.07(2) . . ? Te3 Ho2 Te2 137.33(3) . . ? O1 Ho2 Te4 83.14(19) . . ? N5 Ho2 Te4 84.04(15) . . ? N4 Ho2 Te4 93.96(14) . . ? Te1 Ho2 Te4 137.39(3) . . ? Te3 Ho2 Te4 52.62(2) . . ? Te2 Ho2 Te4 162.11(2) . . ? O1 Ho3 N3 91.7(2) . . ? O1 Ho3 N2 177.1(3) . . ? N3 Ho3 N2 86.1(2) . . ? O1 Ho3 Te5 86.87(18) . . ? N3 Ho3 Te5 134.76(15) . . ? N2 Ho3 Te5 96.03(18) . . ? O1 Ho3 Te3 85.13(15) . . ? N3 Ho3 Te3 138.46(15) . . ? N2 Ho3 Te3 95.11(16) . . ? Te5 Ho3 Te3 86.51(2) . . ? O1 Ho3 Te4 84.08(19) . . ? N3 Ho3 Te4 85.49(15) . . ? N2 Ho3 Te4 93.7(2) . . ? Te5 Ho3 Te4 139.02(2) . . ? Te3 Ho3 Te4 52.97(2) . . ? O1 Ho3 Te6 82.46(18) . . ? N3 Ho3 Te6 82.49(15) . . ? N2 Ho3 Te6 99.2(2) . . ? Te5 Ho3 Te6 52.48(2) . . ? Te3 Ho3 Te6 137.55(3) . . ? Te4 Ho3 Te6 161.64(3) . . ? Ho3 O1 Ho1 114.5(3) . . ? Ho3 O1 Ho2 114.0(3) . . ? Ho1 O1 Ho2 113.3(3) . . ? Te2 Te1 Ho2 65.10(3) . . ? Te2 Te1 Ho1 64.18(3) . . ? Ho2 Te1 Ho1 70.44(2) . . ? Te2 Te1 Te5 160.04(4) . 2_545 ? Ho2 Te1 Te5 101.54(3) . 2_545 ? Ho1 Te1 Te5 98.02(3) . 2_545 ? Te1 Te2 Ho1 63.32(3) . . ? Te1 Te2 Ho2 61.83(3) . . ? Ho1 Te2 Ho2 69.02(3) . . ? Te4 Te3 Ho3 65.05(2) . . ? Te4 Te3 Ho2 64.90(3) . . ? Ho3 Te3 Ho2 70.63(2) . . ? Te4 Te3 Te5 161.49(3) . 2_545 ? Ho3 Te3 Te5 99.49(3) . 2_545 ? Ho2 Te3 Te5 101.30(3) . 2_545 ? Te3 Te4 Ho3 61.97(3) . . ? Te3 Te4 Ho2 62.48(3) . . ? Ho3 Te4 Ho2 68.74(2) . . ? Te6 Te5 Ho3 65.85(3) . . ? Te6 Te5 Ho1 62.92(3) . . ? Ho3 Te5 Ho1 69.61(2) . . ? Te6 Te5 Te5 159.92(5) . 2_545 ? Ho3 Te5 Te5 101.02(4) . 2_545 ? Ho1 Te5 Te5 98.86(4) . 2_545 ? Te6 Te5 Te3 119.09(3) . 2_545 ? Ho3 Te5 Te3 172.76(3) . 2_545 ? Ho1 Te5 Te3 107.28(3) . 2_545 ? Te5 Te5 Te3 72.72(3) 2_545 2_545 ? Te6 Te5 Te1 122.42(4) . 2_545 ? Ho3 Te5 Te1 111.11(3) . 2_545 ? Ho1 Te5 Te1 174.59(3) . 2_545 ? Te5 Te5 Te1 75.72(3) 2_545 2_545 ? Te3 Te5 Te1 71.35(2) 2_545 2_545 ? Te5 Te6 Ho1 65.09(3) . . ? Te5 Te6 Ho3 61.68(3) . . ? Ho1 Te6 Ho3 68.95(2) . . ? C1 Te7 Ho1 112.89(17) . . ? C2 C1 C6 120.0 . . ? C2 C1 Te7 120.4(3) . . ? C6 C1 Te7 119.6(3) . . ? C1 C2 C3 120.0 . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C2 C3 C4 120.0 . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? C7 N1 C11 120.0 . . ? C7 N1 Ho1 122.7(3) . . ? C11 N1 Ho1 117.3(3) . . ? C8 C7 N1 120.0 . . ? C8 C7 H7 120.0 . . ? N1 C7 H7 120.0 . . ? C7 C8 C9 120.0 . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C10 C9 C8 120.0 . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C11 C10 C9 120.0 . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C11 N1 120.0 . . ? C10 C11 H11 120.0 . . ? N1 C11 H11 120.0 . . ? C12 N2 C16 120.0 . . ? C12 N2 Ho3 125.7(4) . . ? C16 N2 Ho3 114.2(4) . . ? C13 C12 N2 120.0 . . ? C13 C12 H12 120.0 . . ? N2 C12 H12 120.0 . . ? C14 C13 C12 120.0 . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C13 C14 C15 120.0 . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C16 C15 C14 120.0 . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C16 N2 120.0 . . ? C15 C16 H16 120.0 . . ? N2 C16 H16 120.0 . . ? C17 N3 C21 120.0 . . ? C17 N3 Ho3 115.2(3) . . ? C21 N3 Ho3 124.7(3) . . ? C18 C17 N3 120.0 . . ? C18 C17 H17 120.0 . . ? N3 C17 H17 120.0 . . ? C19 C18 C17 120.0 . . ? C19 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? C18 C19 C20 120.0 . . ? C18 C19 H19 120.0 . . ? C20 C19 H19 120.0 . . ? C19 C20 C21 120.0 . . ? C19 C20 H20 120.0 . . ? C21 C20 H20 120.0 . . ? C20 C21 N3 120.0 . . ? C20 C21 H21 120.0 . . ? N3 C21 H21 120.0 . . ? C22 N4 C26 120.0 . . ? C22 N4 Ho2 121.1(2) . . ? C26 N4 Ho2 118.7(2) . . ? C23 C22 N4 120.0 . . ? C23 C22 H22 120.0 . . ? N4 C22 H22 120.0 . . ? C24 C23 C22 120.0 . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C25 120.0 . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 C26 120.0 . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C25 C26 N4 120.0 . . ? C25 C26 H26 120.0 . . ? N4 C26 H26 120.0 . . ? C27 N5 C31 120.0 . . ? C27 N5 Ho2 122.2(3) . . ? C31 N5 Ho2 116.9(3) . . ? N5 C27 C28 120.0 . . ? N5 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C29 C28 C27 120.0 . . ? C29 C28 H28 120.0 . . ? C27 C28 H28 120.0 . . ? C28 C29 C30 120.0 . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C31 C30 C29 120.0 . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C31 N5 120.0 . . ? C30 C31 H31 120.0 . . ? N5 C31 H31 120.0 . . ? N6A Ho4 Te18 91.9(3) . . ? N6A Ho4 Te16 89.2(3) . . ? Te18 Ho4 Te16 78.21(3) . . ? N6A Ho4 Te15 87.8(3) . . ? Te18 Ho4 Te15 134.77(4) . . ? Te16 Ho4 Te15 56.56(3) . . ? N6A Ho4 Te10 89.2(3) . . ? Te18 Ho4 Te10 88.79(3) . . ? Te16 Ho4 Te10 166.84(3) . . ? Te15 Ho4 Te10 136.41(3) . . ? N6A Ho4 Te9 87.3(4) . . ? Te18 Ho4 Te9 142.41(4) . . ? Te16 Ho4 Te9 139.31(3) . . ? Te15 Ho4 Te9 82.79(3) . . ? Te10 Ho4 Te9 53.63(3) . . ? N6A Ho4 Te8 176.5(3) . . ? Te18 Ho4 Te8 91.24(3) . . ? Te16 Ho4 Te8 90.02(2) . . ? Te15 Ho4 Te8 88.98(2) . . ? Te10 Ho4 Te8 92.27(3) . . ? Te9 Ho4 Te8 91.01(2) . . ? N8 Ho5 N7 86.19(17) . . ? N8 Ho5 Te11 137.57(9) . . ? N7 Ho5 Te11 89.57(11) . . ? N8 Ho5 Te9 137.60(9) . . ? N7 Ho5 Te9 93.04(11) . . ? Te11 Ho5 Te9 84.75(3) . . ? N8 Ho5 Te8 88.31(13) . . ? N7 Ho5 Te8 173.81(12) . . ? Te11 Ho5 Te8 92.58(3) . . ? Te9 Ho5 Te8 92.94(3) . . ? N8 Ho5 Te10 83.78(9) . . ? N7 Ho5 Te10 89.17(9) . . ? Te11 Ho5 Te10 138.40(3) . . ? Te9 Ho5 Te10 53.82(2) . . ? Te8 Ho5 Te10 93.06(3) . . ? N8 Ho5 Te12 83.88(9) . . ? N7 Ho5 Te12 84.55(9) . . ? Te11 Ho5 Te12 53.69(2) . . ? Te9 Ho5 Te12 138.32(3) . . ? Te8 Ho5 Te12 92.05(2) . . ? Te10 Ho5 Te12 166.50(3) . . ? N9A Ho6 N10 88.5(3) . . ? N9A Ho6 Te13 92.5(3) . . ? N10 Ho6 Te13 140.73(13) . . ? N9A Ho6 Te14 89.2(3) . . ? N10 Ho6 Te14 82.68(12) . . ? Te13 Ho6 Te14 58.10(2) . . ? N9A Ho6 Te11 89.5(2) . . ? N10 Ho6 Te11 136.61(13) . . ? Te13 Ho6 Te11 82.66(3) . . ? Te14 Ho6 Te11 140.64(3) . . ? N9A Ho6 Te12 87.7(4) . . ? N10 Ho6 Te12 83.02(13) . . ? Te13 Ho6 Te12 136.25(3) . . ? Te14 Ho6 Te12 165.45(3) . . ? Te11 Ho6 Te12 53.58(2) . . ? N9A Ho6 Te8 177.8(3) . . ? N10 Ho6 Te8 89.30(10) . . ? Te13 Ho6 Te8 89.48(2) . . ? Te14 Ho6 Te8 90.94(3) . . ? Te11 Ho6 Te8 91.74(2) . . ? Te12 Ho6 Te8 91.56(3) . . ? N11 Ho7 N12 84.1(2) . . ? N11 Ho7 Te13 138.26(11) . . ? N12 Ho7 Te13 92.10(14) . . ? N11 Ho7 Te15 140.78(12) . . ? N12 Ho7 Te15 88.35(12) . . ? Te13 Ho7 Te15 80.29(3) . . ? N11 Ho7 Te14 80.85(11) . . ? N12 Ho7 Te14 92.29(11) . . ? Te13 Ho7 Te14 57.73(2) . . ? Te15 Ho7 Te14 138.01(3) . . ? N11 Ho7 Te8 96.10(16) . . ? N12 Ho7 Te8 177.45(11) . . ? Te13 Ho7 Te8 89.48(3) . . ? Te15 Ho7 Te8 89.93(3) . . ? Te14 Ho7 Te8 90.25(3) . . ? N11 Ho7 Te16 85.35(11) . . ? N12 Ho7 Te16 88.36(12) . . ? Te13 Ho7 Te16 136.20(3) . . ? Te15 Ho7 Te16 55.94(2) . . ? Te14 Ho7 Te16 166.04(3) . . ? Te8 Ho7 Te16 89.11(3) . . ? Ho5 Te8 Ho6 81.07(2) . . ? Ho5 Te8 Ho7 133.91(3) . . ? Ho6 Te8 Ho7 81.17(2) . . ? Ho5 Te8 Ho4 80.51(2) . . ? Ho6 Te8 Ho4 134.15(3) . . ? Ho7 Te8 Ho4 82.17(2) . . ? Te10 Te9 Ho5 64.11(2) . . ? Te10 Te9 Ho4 63.10(3) . . ? Ho5 Te9 Ho4 82.10(2) . . ? Te10 Te9 Te17 151.96(3) . . ? Ho5 Te9 Te17 97.63(2) . . ? Ho4 Te9 Te17 94.74(3) . . ? Te9 Te10 Ho4 63.26(3) . . ? Te9 Te10 Ho5 62.07(2) . . ? Ho4 Te10 Ho5 81.27(2) . . ? Te12 Te11 Ho5 64.28(3) . . ? Te12 Te11 Ho6 64.01(3) . . ? Ho5 Te11 Ho6 82.69(3) . . ? Te12 Te11 Te17 151.90(4) . . ? Ho5 Te11 Te17 98.41(3) . . ? Ho6 Te11 Te17 93.13(3) . . ? Te11 Te12 Ho6 62.41(3) . . ? Te11 Te12 Ho5 62.03(2) . . ? Ho6 Te12 Ho5 81.01(2) . . ? Te14 Te13 Ho7 62.21(2) . . ? Te14 Te13 Ho6 61.40(3) . . ? Ho7 Te13 Ho6 83.97(3) . . ? Te14 Te13 Te17 159.28(4) . . ? Ho7 Te13 Te17 102.08(3) . . ? Ho6 Te13 Te17 105.69(3) . . ? Te13 Te14 Ho6 60.50(3) . . ? Te13 Te14 Ho7 60.06(2) . . ? Ho6 Te14 Ho7 82.47(2) . . ? Te16 Te15 Ho7 63.58(2) . . ? Te16 Te15 Ho4 61.48(3) . . ? Ho7 Te15 Ho4 84.83(3) . . ? Te16 Te15 Te17 156.42(4) . . ? Ho7 Te15 Te17 98.13(3) . . ? Ho4 Te15 Te17 104.25(3) . . ? Te15 Te16 Ho4 61.96(3) . . ? Te15 Te16 Ho7 60.48(2) . . ? Ho4 Te16 Ho7 83.55(3) . . ? C32 Te17 Te13 106.11(14) . . ? C32 Te17 Te15 106.7(2) . . ? Te13 Te17 Te15 75.93(3) . . ? C32 Te17 Te11 138.89(18) . . ? Te13 Te17 Te11 72.75(3) . . ? Te15 Te17 Te11 112.48(3) . . ? C32 Te17 Te9 139.12(13) . . ? Te13 Te17 Te9 112.51(3) . . ? Te15 Te17 Te9 71.46(3) . . ? Te11 Te17 Te9 68.21(2) . . ? C33 C32 C37 120.0 . . ? C33 C32 Te17 120.2(3) . . ? C37 C32 Te17 119.8(3) . . ? C32 C33 C34 120.0 . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? C35 C34 C33 120.0 . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C36 C35 C34 120.0 . . ? C36 C35 H35 120.0 . . ? C34 C35 H35 120.0 . . ? C35 C36 C37 120.0 . . ? C35 C36 H36 120.0 . . ? C37 C36 H36 120.0 . . ? C36 C37 C32 120.0 . . ? C36 C37 H37 120.0 . . ? C32 C37 H37 120.0 . . ? C38 Te18 Ho4 107.74(18) . . ? C39 C38 C43 120.0 . . ? C39 C38 Te18 120.4(3) . . ? C43 C38 Te18 119.6(3) . . ? C40 C39 C38 120.0 . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C41 C40 C39 120.0 . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C40 C41 C42 120.0 . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C43 C42 C41 120.0 . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C42 C43 C38 120.0 . . ? C42 C43 H43 120.0 . . ? C38 C43 H43 120.0 . . ? C44A N6A C48A 120.0 . . ? C44A N6A Ho4 124.9(6) . . ? C48A N6A Ho4 114.4(6) . . ? N6A C44A C45A 120.0 . . ? N6A C44A H44A 120.0 . . ? C45A C44A H44A 120.0 . . ? C46A C45A C44A 120.0 . . ? C46A C45A H45A 120.0 . . ? C44A C45A H45A 120.0 . . ? C47A C46A C45A 120.0 . . ? C47A C46A H46A 120.0 . . ? C45A C46A H46A 120.0 . . ? C46A C47A C48A 120.0 . . ? C46A C47A H47A 120.0 . . ? C48A C47A H47A 120.0 . . ? C47A C48A N6A 120.0 . . ? C47A C48A H48A 120.0 . . ? N6A C48A H48A 120.0 . . ? C44B N6B C48B 120.0 . . ? C45B C44B N6B 120.0 . . ? C45B C44B H44B 120.0 . . ? N6B C44B H44B 120.0 . . ? C44B C45B C46B 120.0 . . ? C44B C45B H45B 120.0 . . ? C46B C45B H45B 120.0 . . ? C47B C46B C45B 120.0 . . ? C47B C46B H46B 120.0 . . ? C45B C46B H46B 120.0 . . ? C48B C47B C46B 120.0 . . ? C48B C47B H47B 120.0 . . ? C46B C47B H47B 120.0 . . ? C47B C48B N6B 120.0 . . ? C47B C48B H48B 120.0 . . ? N6B C48B H48B 120.0 . . ? C49 N7 C53 120.0 . . ? C49 N7 Ho5 121.4(2) . . ? C53 N7 Ho5 118.3(2) . . ? C50 C49 N7 120.0 . . ? C50 C49 H49 120.0 . . ? N7 C49 H49 120.0 . . ? C49 C50 C51 120.0 . . ? C49 C50 H50 120.0 . . ? C51 C50 H50 120.0 . . ? C52 C51 C50 120.0 . . ? C52 C51 H51 120.0 . . ? C50 C51 H51 120.0 . . ? C51 C52 C53 120.0 . . ? C51 C52 H52 120.0 . . ? C53 C52 H52 120.0 . . ? C52 C53 N7 120.0 . . ? C52 C53 H53 120.0 . . ? N7 C53 H53 120.0 . . ? C54 N8 C58 120.0 . . ? C54 N8 Ho5 119.3(2) . . ? C58 N8 Ho5 120.6(2) . . ? C55 C54 N8 120.0 . . ? C55 C54 H54 120.0 . . ? N8 C54 H54 120.0 . . ? C54 C55 C56 120.0 . . ? C54 C55 H55 120.0 . . ? C56 C55 H55 120.0 . . ? C55 C56 C57 120.0 . . ? C55 C56 H56 120.0 . . ? C57 C56 H56 120.0 . . ? C58 C57 C56 120.0 . . ? C58 C57 H57 120.0 . . ? C56 C57 H57 120.0 . . ? C57 C58 N8 120.0 . . ? C57 C58 H58 120.0 . . ? N8 C58 H58 120.0 . . ? C59A N9A C63A 118.5(11) . . ? C59A N9A Ho6 125.1(6) . . ? C63A N9A Ho6 114.2(9) . . ? N9A C59A C60A 119.7(10) . . ? N9A C59A H59A 120.1 . . ? C60A C59A H59A 120.1 . . ? C61A C60A C59A 117.8(12) . . ? C61A C60A H60A 121.1 . . ? C59A C60A H60A 121.1 . . ? C60A C61A C62A 120.0(11) . . ? C60A C61A H61A 120.0 . . ? C62A C61A H61A 120.0 . . ? C63A C62A C61A 120.9(10) . . ? C63A C62A H62A 119.5 . . ? C61A C62A H62A 119.5 . . ? C62A C63A N9A 117.6(12) . . ? C62A C63A H63A 121.2 . . ? N9A C63A H63A 121.2 . . ? C59B N9B C63B 120.0 . . ? N9B C59B C60B 120.0 . . ? N9B C59B H59B 120.0 . . ? C60B C59B H59B 120.0 . . ? C59B C60B C61B 120.0 . . ? C59B C60B H60B 120.0 . . ? C61B C60B H60B 120.0 . . ? C62B C61B C60B 120.0 . . ? C62B C61B H61B 120.0 . . ? C60B C61B H61B 120.0 . . ? C61B C62B C63B 120.0 . . ? C61B C62B H62B 120.0 . . ? C63B C62B H62B 120.0 . . ? C62B C63B N9B 120.0 . . ? C62B C63B H63B 120.0 . . ? N9B C63B H63B 120.0 . . ? C64 N10 C68 120.0 . . ? C64 N10 Ho6 119.7(2) . . ? C68 N10 Ho6 120.2(2) . . ? C65 C64 N10 120.0 . . ? C65 C64 H64 120.0 . . ? N10 C64 H64 120.0 . . ? C64 C65 C66 120.0 . . ? C64 C65 H65 120.0 . . ? C66 C65 H65 120.0 . . ? C67 C66 C65 120.0 . . ? C67 C66 H66 120.0 . . ? C65 C66 H66 120.0 . . ? C68 C67 C66 120.0 . . ? C68 C67 H67 120.0 . . ? C66 C67 H67 120.0 . . ? C67 C68 N10 120.0 . . ? C67 C68 H68 120.0 . . ? N10 C68 H68 120.0 . . ? C69 N11 C73 120.0 . . ? C69 N11 Ho7 118.2(3) . . ? C73 N11 Ho7 121.8(3) . . ? N11 C69 C70 120.0 . . ? N11 C69 H69 120.0 . . ? C70 C69 H69 120.0 . . ? C69 C70 C71 120.0 . . ? C69 C70 H70 120.0 . . ? C71 C70 H70 120.0 . . ? C70 C71 C72 120.0 . . ? C70 C71 H71 120.0 . . ? C72 C71 H71 120.0 . . ? C73 C72 C71 120.0 . . ? C73 C72 H72 120.0 . . ? C71 C72 H72 120.0 . . ? C72 C73 N11 120.0 . . ? C72 C73 H73 120.0 . . ? N11 C73 H73 120.0 . . ? C74 N12 C78 120.0 . . ? C74 N12 Ho7 120.0(3) . . ? C78 N12 Ho7 120.0(3) . . ? C75 C74 N12 120.0 . . ? C75 C74 H74 120.0 . . ? N12 C74 H74 120.0 . . ? C74 C75 C76 120.0 . . ? C74 C75 H75 120.0 . . ? C76 C75 H75 120.0 . . ? C77 C76 C75 120.0 . . ? C77 C76 H76 120.0 . . ? C75 C76 H76 120.0 . . ? C76 C77 C78 120.0 . . ? C76 C77 H77 120.0 . . ? C78 C77 H77 120.0 . . ? C77 C78 N12 120.0 . . ? C77 C78 H78 120.0 . . ? N12 C78 H78 120.0 . . ? C79 N13 C83 120.0 . . ? N13 C79 C80 120.0 . . ? N13 C79 H79 120.0 . . ? C80 C79 H79 120.0 . . ? C79 C80 C81 120.0 . . ? C79 C80 H80 120.0 . . ? C81 C80 H80 120.0 . . ? C82 C81 C80 120.0 . . ? C82 C81 H81 120.0 . . ? C80 C81 H81 120.0 . . ? C83 C82 C81 120.0 . . ? C83 C82 H82 120.0 . . ? C81 C82 H82 120.0 . . ? C82 C83 N13 120.0 . . ? C82 C83 H83 120.0 . . ? N13 C83 H83 120.0 . . ? C84 N14 C88 120.0 . . ? N14 C84 C85 120.0 . . ? N14 C84 H84 120.0 . . ? C85 C84 H84 120.0 . . ? C84 C85 C86 120.0 . . ? C84 C85 H85 120.0 . . ? C86 C85 H85 120.0 . . ? C87 C86 C85 120.0 . . ? C87 C86 H86 120.0 . . ? C85 C86 H86 120.0 . . ? C86 C87 C88 120.0 . . ? C86 C87 H87 120.0 . . ? C88 C87 H87 120.0 . . ? C87 C88 N14 120.0 . . ? C87 C88 H88 120.0 . . ? N14 C88 H88 120.0 . . ? C89 N15 C93 120.0 . . ? C90 C89 N15 120.0 . . ? C90 C89 H89 120.0 . . ? N15 C89 H89 120.0 . . ? C89 C90 C91 120.0 . . ? C89 C90 H90 120.0 . . ? C91 C90 H90 120.0 . . ? C92 C91 C90 120.0 . . ? C92 C91 H91 120.0 . . ? C90 C91 H91 120.0 . . ? C91 C92 C93 120.0 . . ? C91 C92 H92 120.0 . . ? C93 C92 H92 120.0 . . ? C92 C93 N15 120.0 . . ? C92 C93 H93 120.0 . . ? N15 C93 H93 120.0 . . ? C94 Te19 Te20 111.026(17) . . ? C100 Te20 Te19 111.097(11) . . ? C95 C94 C99 120.0 . . ? C95 C94 Te19 120.0 . . ? C99 C94 Te19 120.0 . . ? C96 C95 C94 120.0 . . ? C96 C95 H95 120.0 . . ? C94 C95 H95 120.0 . . ? C97 C96 C95 120.0 . . ? C97 C96 H96 120.0 . . ? C95 C96 H96 120.0 . . ? C98 C97 C96 120.0 . . ? C98 C97 H97 120.0 . . ? C96 C97 H97 120.0 . . ? C97 C98 C99 120.0 . . ? C97 C98 H98 120.0 . . ? C99 C98 H98 120.0 . . ? C98 C99 C94 120.0 . . ? C98 C99 H99 120.0 . . ? C94 C99 H99 120.0 . . ? C101 C100 C105 120.0 . . ? C101 C100 Te20 120.0 . . ? C105 C100 Te20 120.0 . . ? C102 C101 C100 120.0 . . ? C102 C101 H101 120.0 . . ? C100 C101 H101 120.0 . . ? C101 C102 C103 120.0 . . ? C101 C102 H102 120.0 . . ? C103 C102 H102 120.0 . . ? C104 C103 C102 120.0 . . ? C104 C103 H103 120.0 . . ? C102 C103 H103 120.0 . . ? C105 C104 C103 120.0 . . ? C105 C104 H104 120.0 . . ? C103 C104 H104 120.0 . . ? C104 C105 C100 120.0 . . ? C104 C105 H105 120.0 . . ? C100 C105 H105 120.0 . . ? 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 N3 Ho3 O1 Ho1 -112.4(3) . . . . ? N2 Ho3 O1 Ho1 -156(4) . . . . ? Te5 Ho3 O1 Ho1 22.3(2) . . . . ? Te3 Ho3 O1 Ho1 109.1(2) . . . . ? Te4 Ho3 O1 Ho1 162.3(2) . . . . ? Te6 Ho3 O1 Ho1 -30.2(2) . . . . ? N3 Ho3 O1 Ho2 114.8(3) . . . . ? N2 Ho3 O1 Ho2 71(4) . . . . ? Te5 Ho3 O1 Ho2 -110.5(2) . . . . ? Te3 Ho3 O1 Ho2 -23.7(2) . . . . ? Te4 Ho3 O1 Ho2 29.5(2) . . . . ? Te6 Ho3 O1 Ho2 -163.0(3) . . . . ? N1 Ho1 O1 Ho3 -63.5(10) . . . . ? Te7 Ho1 O1 Ho3 118.0(2) . . . . ? Te6 Ho1 O1 Ho3 30.8(2) . . . . ? Te1 Ho1 O1 Ho3 -109.6(2) . . . . ? Te2 Ho1 O1 Ho3 -162.5(2) . . . . ? Te5 Ho1 O1 Ho3 -21.6(2) . . . . ? N1 Ho1 O1 Ho2 69.6(11) . . . . ? Te7 Ho1 O1 Ho2 -108.9(2) . . . . ? Te6 Ho1 O1 Ho2 163.9(3) . . . . ? Te1 Ho1 O1 Ho2 23.5(2) . . . . ? Te2 Ho1 O1 Ho2 -29.3(2) . . . . ? Te5 Ho1 O1 Ho2 111.5(2) . . . . ? N5 Ho2 O1 Ho3 -112.7(3) . . . . ? N4 Ho2 O1 Ho3 24(3) . . . . ? Te1 Ho2 O1 Ho3 109.4(2) . . . . ? Te3 Ho2 O1 Ho3 23.6(2) . . . . ? Te2 Ho2 O1 Ho3 162.7(3) . . . . ? Te4 Ho2 O1 Ho3 -29.4(2) . . . . ? N5 Ho2 O1 Ho1 114.0(3) . . . . ? N4 Ho2 O1 Ho1 -109(3) . . . . ? Te1 Ho2 O1 Ho1 -24.0(2) . . . . ? Te3 Ho2 O1 Ho1 -109.8(2) . . . . ? Te2 Ho2 O1 Ho1 29.3(2) . . . . ? Te4 Ho2 O1 Ho1 -162.8(3) . . . . ? O1 Ho2 Te1 Te2 85.48(18) . . . . ? N5 Ho2 Te1 Te2 -8.5(2) . . . . ? N4 Ho2 Te1 Te2 -99.40(12) . . . . ? Te3 Ho2 Te1 Te2 169.50(3) . . . . ? Te4 Ho2 Te1 Te2 160.29(4) . . . . ? O1 Ho2 Te1 Ho1 15.64(18) . . . . ? N5 Ho2 Te1 Ho1 -78.3(2) . . . . ? N4 Ho2 Te1 Ho1 -169.24(12) . . . . ? Te3 Ho2 Te1 Ho1 99.67(3) . . . . ? Te2 Ho2 Te1 Ho1 -69.83(3) . . . . ? Te4 Ho2 Te1 Ho1 90.46(4) . . . . ? O1 Ho2 Te1 Te5 -78.86(18) . . . 2_545 ? N5 Ho2 Te1 Te5 -172.8(2) . . . 2_545 ? N4 Ho2 Te1 Te5 96.26(12) . . . 2_545 ? Te3 Ho2 Te1 Te5 5.16(3) . . . 2_545 ? Te2 Ho2 Te1 Te5 -164.34(4) . . . 2_545 ? Te4 Ho2 Te1 Te5 -4.05(5) . . . 2_545 ? O1 Ho1 Te1 Te2 -86.84(19) . . . . ? N1 Ho1 Te1 Te2 104.26(14) . . . . ? Te7 Ho1 Te1 Te2 6.41(5) . . . . ? Te6 Ho1 Te1 Te2 -159.87(5) . . . . ? Te5 Ho1 Te1 Te2 -170.52(3) . . . . ? O1 Ho1 Te1 Ho2 -15.77(19) . . . . ? N1 Ho1 Te1 Ho2 175.34(14) . . . . ? Te7 Ho1 Te1 Ho2 77.48(4) . . . . ? Te6 Ho1 Te1 Ho2 -88.80(5) . . . . ? Te2 Ho1 Te1 Ho2 71.07(3) . . . . ? Te5 Ho1 Te1 Ho2 -99.45(3) . . . . ? O1 Ho1 Te1 Te5 83.69(19) . . . 2_545 ? N1 Ho1 Te1 Te5 -85.21(14) . . . 2_545 ? Te7 Ho1 Te1 Te5 176.94(4) . . . 2_545 ? Te6 Ho1 Te1 Te5 10.66(5) . . . 2_545 ? Te2 Ho1 Te1 Te5 170.53(4) . . . 2_545 ? Te5 Ho1 Te1 Te5 0.01(4) . . . 2_545 ? Ho2 Te1 Te2 Ho1 -79.31(2) . . . . ? Te5 Te1 Te2 Ho1 -28.51(12) 2_545 . . . ? Ho1 Te1 Te2 Ho2 79.31(2) . . . . ? Te5 Te1 Te2 Ho2 50.80(12) 2_545 . . . ? O1 Ho1 Te2 Te1 87.21(14) . . . . ? N1 Ho1 Te2 Te1 -77.39(11) . . . . ? Te7 Ho1 Te2 Te1 -175.23(4) . . . . ? Te6 Ho1 Te2 Te1 133.51(9) . . . . ? Te5 Ho1 Te2 Te1 14.50(5) . . . . ? O1 Ho1 Te2 Ho2 19.12(14) . . . . ? N1 Ho1 Te2 Ho2 -145.48(11) . . . . ? Te7 Ho1 Te2 Ho2 116.69(3) . . . . ? Te6 Ho1 Te2 Ho2 65.42(9) . . . . ? Te1 Ho1 Te2 Ho2 -68.09(3) . . . . ? Te5 Ho1 Te2 Ho2 -53.59(4) . . . . ? O1 Ho2 Te2 Te1 -89.13(15) . . . . ? N5 Ho2 Te2 Te1 174.33(14) . . . . ? N4 Ho2 Te2 Te1 87.57(11) . . . . ? Te3 Ho2 Te2 Te1 -15.54(5) . . . . ? Te4 Ho2 Te2 Te1 -131.98(10) . . . . ? O1 Ho2 Te2 Ho1 -19.01(15) . . . . ? N5 Ho2 Te2 Ho1 -115.55(13) . . . . ? N4 Ho2 Te2 Ho1 157.68(11) . . . . ? Te1 Ho2 Te2 Ho1 70.12(3) . . . . ? Te3 Ho2 Te2 Ho1 54.57(4) . . . . ? Te4 Ho2 Te2 Ho1 -61.86(11) . . . . ? O1 Ho3 Te3 Te4 86.25(18) . . . . ? N3 Ho3 Te3 Te4 -0.9(2) . . . . ? N2 Ho3 Te3 Te4 -90.84(19) . . . . ? Te5 Ho3 Te3 Te4 173.41(4) . . . . ? Te6 Ho3 Te3 Te4 159.51(5) . . . . ? O1 Ho3 Te3 Ho2 15.67(18) . . . . ? N3 Ho3 Te3 Ho2 -71.5(2) . . . . ? N2 Ho3 Te3 Ho2 -161.42(19) . . . . ? Te5 Ho3 Te3 Ho2 102.82(3) . . . . ? Te4 Ho3 Te3 Ho2 -70.58(3) . . . . ? Te6 Ho3 Te3 Ho2 88.92(4) . . . . ? O1 Ho3 Te3 Te5 -83.06(18) . . . 2_545 ? N3 Ho3 Te3 Te5 -170.2(2) . . . 2_545 ? N2 Ho3 Te3 Te5 99.84(19) . . . 2_545 ? Te5 Ho3 Te3 Te5 4.09(4) . . . 2_545 ? Te4 Ho3 Te3 Te5 -169.31(4) . . . 2_545 ? Te6 Ho3 Te3 Te5 -9.81(5) . . . 2_545 ? O1 Ho2 Te3 Te4 -86.17(17) . . . . ? N5 Ho2 Te3 Te4 5.87(19) . . . . ? N4 Ho2 Te3 Te4 93.91(13) . . . . ? Te1 Ho2 Te3 Te4 -172.16(3) . . . . ? Te2 Ho2 Te3 Te4 -159.75(4) . . . . ? O1 Ho2 Te3 Ho3 -15.38(17) . . . . ? N5 Ho2 Te3 Ho3 76.65(19) . . . . ? N4 Ho2 Te3 Ho3 164.70(13) . . . . ? Te1 Ho2 Te3 Ho3 -101.37(3) . . . . ? Te2 Ho2 Te3 Ho3 -88.96(4) . . . . ? Te4 Ho2 Te3 Ho3 70.79(3) . . . . ? O1 Ho2 Te3 Te5 80.81(17) . . . 2_545 ? N5 Ho2 Te3 Te5 172.85(19) . . . 2_545 ? N4 Ho2 Te3 Te5 -99.11(13) . . . 2_545 ? Te1 Ho2 Te3 Te5 -5.18(3) . . . 2_545 ? Te2 Ho2 Te3 Te5 7.23(5) . . . 2_545 ? Te4 Ho2 Te3 Te5 166.98(4) . . . 2_545 ? Ho2 Te3 Te4 Ho3 79.28(2) . . . . ? Te5 Te3 Te4 Ho3 35.18(13) 2_545 . . . ? Ho3 Te3 Te4 Ho2 -79.28(2) . . . . ? Te5 Te3 Te4 Ho2 -44.10(13) 2_545 . . . ? O1 Ho3 Te4 Te3 -88.36(14) . . . . ? N3 Ho3 Te4 Te3 179.41(16) . . . . ? N2 Ho3 Te4 Te3 93.58(13) . . . . ? Te5 Ho3 Te4 Te3 -10.07(5) . . . . ? Te6 Ho3 Te4 Te3 -131.40(9) . . . . ? O1 Ho3 Te4 Ho2 -19.12(14) . . . . ? N3 Ho3 Te4 Ho2 -111.35(16) . . . . ? N2 Ho3 Te4 Ho2 162.82(13) . . . . ? Te5 Ho3 Te4 Ho2 59.17(5) . . . . ? Te3 Ho3 Te4 Ho2 69.24(3) . . . . ? Te6 Ho3 Te4 Ho2 -62.16(9) . . . . ? O1 Ho2 Te4 Te3 87.30(15) . . . . ? N5 Ho2 Te4 Te3 -175.94(13) . . . . ? N4 Ho2 Te4 Te3 -88.75(11) . . . . ? Te1 Ho2 Te4 Te3 11.58(5) . . . . ? Te2 Ho2 Te4 Te3 130.20(10) . . . . ? O1 Ho2 Te4 Ho3 18.75(15) . . . . ? N5 Ho2 Te4 Ho3 115.51(13) . . . . ? N4 Ho2 Te4 Ho3 -157.29(10) . . . . ? Te1 Ho2 Te4 Ho3 -56.96(4) . . . . ? Te3 Ho2 Te4 Ho3 -68.54(3) . . . . ? Te2 Ho2 Te4 Ho3 61.66(11) . . . . ? O1 Ho3 Te5 Te6 -82.90(16) . . . . ? N3 Ho3 Te5 Te6 6.5(2) . . . . ? N2 Ho3 Te5 Te6 97.02(16) . . . . ? Te3 Ho3 Te5 Te6 -168.20(4) . . . . ? Te4 Ho3 Te5 Te6 -160.17(5) . . . . ? O1 Ho3 Te5 Ho1 -14.34(15) . . . . ? N3 Ho3 Te5 Ho1 75.0(2) . . . . ? N2 Ho3 Te5 Ho1 165.58(16) . . . . ? Te3 Ho3 Te5 Ho1 -99.64(3) . . . . ? Te4 Ho3 Te5 Ho1 -91.61(5) . . . . ? Te6 Ho3 Te5 Ho1 68.56(3) . . . . ? O1 Ho3 Te5 Te5 81.12(16) . . . 2_545 ? N3 Ho3 Te5 Te5 170.5(2) . . . 2_545 ? N2 Ho3 Te5 Te5 -98.97(16) . . . 2_545 ? Te3 Ho3 Te5 Te5 -4.19(4) . . . 2_545 ? Te4 Ho3 Te5 Te5 3.85(7) . . . 2_545 ? Te6 Ho3 Te5 Te5 164.01(5) . . . 2_545 ? O1 Ho3 Te5 Te3 51.4(3) . . . 2_545 ? N3 Ho3 Te5 Te3 140.7(3) . . . 2_545 ? N2 Ho3 Te5 Te3 -128.7(3) . . . 2_545 ? Te3 Ho3 Te5 Te3 -33.9(3) . . . 2_545 ? Te4 Ho3 Te5 Te3 -25.9(3) . . . 2_545 ? Te6 Ho3 Te5 Te3 134.3(3) . . . 2_545 ? O1 Ho3 Te5 Te1 159.93(16) . . . 2_545 ? N3 Ho3 Te5 Te1 -110.7(2) . . . 2_545 ? N2 Ho3 Te5 Te1 -20.16(16) . . . 2_545 ? Te3 Ho3 Te5 Te1 74.62(3) . . . 2_545 ? Te4 Ho3 Te5 Te1 82.66(5) . . . 2_545 ? Te6 Ho3 Te5 Te1 -117.18(4) . . . 2_545 ? O1 Ho1 Te5 Te6 86.72(16) . . . . ? N1 Ho1 Te5 Te6 -103.55(14) . . . . ? Te7 Ho1 Te5 Te6 -5.44(5) . . . . ? Te1 Ho1 Te5 Te6 171.06(3) . . . . ? Te2 Ho1 Te5 Te6 159.59(5) . . . . ? O1 Ho1 Te5 Ho3 14.19(16) . . . . ? N1 Ho1 Te5 Ho3 -176.08(14) . . . . ? Te7 Ho1 Te5 Ho3 -77.97(5) . . . . ? Te6 Ho1 Te5 Ho3 -72.53(3) . . . . ? Te1 Ho1 Te5 Ho3 98.53(2) . . . . ? Te2 Ho1 Te5 Ho3 87.06(4) . . . . ? O1 Ho1 Te5 Te5 -84.35(16) . . . 2_545 ? N1 Ho1 Te5 Te5 85.38(14) . . . 2_545 ? Te7 Ho1 Te5 Te5 -176.51(4) . . . 2_545 ? Te6 Ho1 Te5 Te5 -171.07(5) . . . 2_545 ? Te1 Ho1 Te5 Te5 -0.01(4) . . . 2_545 ? Te2 Ho1 Te5 Te5 -11.48(6) . . . 2_545 ? O1 Ho1 Te5 Te3 -158.90(16) . . . 2_545 ? N1 Ho1 Te5 Te3 10.83(14) . . . 2_545 ? Te7 Ho1 Te5 Te3 108.94(5) . . . 2_545 ? Te6 Ho1 Te5 Te3 114.38(4) . . . 2_545 ? Te1 Ho1 Te5 Te3 -74.56(3) . . . 2_545 ? Te2 Ho1 Te5 Te3 -86.03(5) . . . 2_545 ? O1 Ho1 Te5 Te1 -84.4(4) . . . 2_545 ? N1 Ho1 Te5 Te1 85.3(4) . . . 2_545 ? Te7 Ho1 Te5 Te1 -176.6(3) . . . 2_545 ? Te6 Ho1 Te5 Te1 -171.1(4) . . . 2_545 ? Te1 Ho1 Te5 Te1 -0.1(4) . . . 2_545 ? Te2 Ho1 Te5 Te1 -11.5(4) . . . 2_545 ? Ho3 Te5 Te6 Ho1 78.48(2) . . . . ? Te5 Te5 Te6 Ho1 26.54(15) 2_545 . . . ? Te3 Te5 Te6 Ho1 -95.59(4) 2_545 . . . ? Te1 Te5 Te6 Ho1 179.01(4) 2_545 . . . ? Ho1 Te5 Te6 Ho3 -78.48(2) . . . . ? Te5 Te5 Te6 Ho3 -51.95(15) 2_545 . . . ? Te3 Te5 Te6 Ho3 -174.07(4) 2_545 . . . ? Te1 Te5 Te6 Ho3 100.53(4) 2_545 . . . ? O1 Ho1 Te6 Te5 -86.83(15) . . . . ? N1 Ho1 Te6 Te5 77.64(11) . . . . ? Te7 Ho1 Te6 Te5 176.49(4) . . . . ? Te1 Ho1 Te6 Te5 -13.56(5) . . . . ? Te2 Ho1 Te6 Te5 -133.20(9) . . . . ? O1 Ho1 Te6 Ho3 -19.28(15) . . . . ? N1 Ho1 Te6 Ho3 145.19(11) . . . . ? Te7 Ho1 Te6 Ho3 -115.95(3) . . . . ? Te1 Ho1 Te6 Ho3 54.00(4) . . . . ? Te2 Ho1 Te6 Ho3 -65.64(9) . . . . ? Te5 Ho1 Te6 Ho3 67.56(3) . . . . ? O1 Ho3 Te6 Te5 91.85(15) . . . . ? N3 Ho3 Te6 Te5 -175.38(16) . . . . ? N2 Ho3 Te6 Te5 -90.54(14) . . . . ? Te3 Ho3 Te6 Te5 17.60(5) . . . . ? Te4 Ho3 Te6 Te5 135.06(9) . . . . ? O1 Ho3 Te6 Ho1 19.62(15) . . . . ? N3 Ho3 Te6 Ho1 112.39(16) . . . . ? N2 Ho3 Te6 Ho1 -162.77(14) . . . . ? Te5 Ho3 Te6 Ho1 -72.23(3) . . . . ? Te3 Ho3 Te6 Ho1 -54.63(4) . . . . ? Te4 Ho3 Te6 Ho1 62.84(9) . . . . ? O1 Ho1 Te7 C1 -93.1(3) . . . . ? N1 Ho1 Te7 C1 87.3(3) . . . . ? Te6 Ho1 Te7 C1 -10.0(2) . . . . ? Te1 Ho1 Te7 C1 179.1(2) . . . . ? Te2 Ho1 Te7 C1 -175.8(2) . . . . ? Te5 Ho1 Te7 C1 -5.7(2) . . . . ? Ho1 Te7 C1 C2 59.0(3) . . . . ? Ho1 Te7 C1 C6 -122.3(3) . . . . ? C6 C1 C2 C3 0.0 . . . . ? Te7 C1 C2 C3 178.7(3) . . . . ? C1 C2 C3 C4 0.0 . . . . ? C2 C3 C4 C5 0.0 . . . . ? C3 C4 C5 C6 0.0 . . . . ? C4 C5 C6 C1 0.0 . . . . ? C2 C1 C6 C5 0.0 . . . . ? Te7 C1 C6 C5 -178.7(3) . . . . ? O1 Ho1 N1 C7 -70.6(10) . . . . ? Te7 Ho1 N1 C7 107.9(3) . . . . ? Te6 Ho1 N1 C7 -162.9(3) . . . . ? Te1 Ho1 N1 C7 -24.6(3) . . . . ? Te2 Ho1 N1 C7 26.4(3) . . . . ? Te5 Ho1 N1 C7 -112.4(3) . . . . ? O1 Ho1 N1 C11 107.6(10) . . . . ? Te7 Ho1 N1 C11 -73.9(3) . . . . ? Te6 Ho1 N1 C11 15.2(3) . . . . ? Te1 Ho1 N1 C11 153.6(3) . . . . ? Te2 Ho1 N1 C11 -155.4(3) . . . . ? Te5 Ho1 N1 C11 65.8(3) . . . . ? C11 N1 C7 C8 0.0 . . . . ? Ho1 N1 C7 C8 178.1(3) . . . . ? N1 C7 C8 C9 0.0 . . . . ? C7 C8 C9 C10 0.0 . . . . ? C8 C9 C10 C11 0.0 . . . . ? C9 C10 C11 N1 0.0 . . . . ? C7 N1 C11 C10 0.0 . . . . ? Ho1 N1 C11 C10 -178.2(3) . . . . ? O1 Ho3 N2 C12 -42(5) . . . . ? N3 Ho3 N2 C12 -85.8(4) . . . . ? Te5 Ho3 N2 C12 139.6(4) . . . . ? Te3 Ho3 N2 C12 52.6(4) . . . . ? Te4 Ho3 N2 C12 -0.6(4) . . . . ? Te6 Ho3 N2 C12 -167.5(4) . . . . ? O1 Ho3 N2 C16 133(4) . . . . ? N3 Ho3 N2 C16 89.6(4) . . . . ? Te5 Ho3 N2 C16 -45.1(4) . . . . ? Te3 Ho3 N2 C16 -132.1(4) . . . . ? Te4 Ho3 N2 C16 174.8(4) . . . . ? Te6 Ho3 N2 C16 7.8(4) . . . . ? C16 N2 C12 C13 0.0 . . . . ? Ho3 N2 C12 C13 175.1(4) . . . . ? N2 C12 C13 C14 0.0 . . . . ? C12 C13 C14 C15 0.0 . . . . ? C13 C14 C15 C16 0.0 . . . . ? C14 C15 C16 N2 0.0 . . . . ? C12 N2 C16 C15 0.0 . . . . ? Ho3 N2 C16 C15 -175.7(3) . . . . ? O1 Ho3 N3 C17 -15.6(3) . . . . ? N2 Ho3 N3 C17 162.4(3) . . . . ? Te5 Ho3 N3 C17 -102.9(3) . . . . ? Te3 Ho3 N3 C17 69.0(4) . . . . ? Te4 Ho3 N3 C17 68.3(3) . . . . ? Te6 Ho3 N3 C17 -97.8(3) . . . . ? O1 Ho3 N3 C21 160.4(4) . . . . ? N2 Ho3 N3 C21 -21.6(4) . . . . ? Te5 Ho3 N3 C21 73.1(4) . . . . ? Te3 Ho3 N3 C21 -115.0(4) . . . . ? Te4 Ho3 N3 C21 -115.7(4) . . . . ? Te6 Ho3 N3 C21 78.2(3) . . . . ? C21 N3 C17 C18 0.0 . . . . ? Ho3 N3 C17 C18 176.2(3) . . . . ? N3 C17 C18 C19 0.0 . . . . ? C17 C18 C19 C20 0.0 . . . . ? C18 C19 C20 C21 0.0 . . . . ? C19 C20 C21 N3 0.0 . . . . ? C17 N3 C21 C20 0.0 . . . . ? Ho3 N3 C21 C20 -175.8(4) . . . . ? O1 Ho2 N4 C22 -53(3) . . . . ? N5 Ho2 N4 C22 84.8(3) . . . . ? Te1 Ho2 N4 C22 -137.2(3) . . . . ? Te3 Ho2 N4 C22 -51.7(3) . . . . ? Te2 Ho2 N4 C22 169.6(3) . . . . ? Te4 Ho2 N4 C22 0.9(3) . . . . ? O1 Ho2 N4 C26 123(3) . . . . ? N5 Ho2 N4 C26 -99.8(3) . . . . ? Te1 Ho2 N4 C26 38.2(3) . . . . ? Te3 Ho2 N4 C26 123.7(3) . . . . ? Te2 Ho2 N4 C26 -15.0(3) . . . . ? Te4 Ho2 N4 C26 176.3(3) . . . . ? C26 N4 C22 C23 0.0 . . . . ? Ho2 N4 C22 C23 175.3(2) . . . . ? N4 C22 C23 C24 0.0 . . . . ? C22 C23 C24 C25 0.0 . . . . ? C23 C24 C25 C26 0.0 . . . . ? C24 C25 C26 N4 0.0 . . . . ? C22 N4 C26 C25 0.0 . . . . ? Ho2 N4 C26 C25 -175.4(2) . . . . ? O1 Ho2 N5 C27 139.7(4) . . . . ? N4 Ho2 N5 C27 -37.0(4) . . . . ? Te1 Ho2 N5 C27 -130.3(3) . . . . ? Te3 Ho2 N5 C27 52.6(4) . . . . ? Te2 Ho2 N5 C27 -137.1(3) . . . . ? Te4 Ho2 N5 C27 57.3(3) . . . . ? O1 Ho2 N5 C31 -29.8(3) . . . . ? N4 Ho2 N5 C31 153.5(3) . . . . ? Te1 Ho2 N5 C31 60.1(3) . . . . ? Te3 Ho2 N5 C31 -116.9(3) . . . . ? Te2 Ho2 N5 C31 53.3(3) . . . . ? Te4 Ho2 N5 C31 -112.2(3) . . . . ? C31 N5 C27 C28 0.0 . . . . ? Ho2 N5 C27 C28 -169.2(3) . . . . ? N5 C27 C28 C29 0.0 . . . . ? C27 C28 C29 C30 0.0 . . . . ? C28 C29 C30 C31 0.0 . . . . ? C29 C30 C31 N5 0.0 . . . . ? C27 N5 C31 C30 0.0 . . . . ? Ho2 N5 C31 C30 169.8(3) . . . . ? N8 Ho5 Te8 Ho6 -111.92(9) . . . . ? N7 Ho5 Te8 Ho6 -84.6(10) . . . . ? Te11 Ho5 Te8 Ho6 25.63(2) . . . . ? Te9 Ho5 Te8 Ho6 110.50(3) . . . . ? Te10 Ho5 Te8 Ho6 164.40(3) . . . . ? Te12 Ho5 Te8 Ho6 -28.11(3) . . . . ? N8 Ho5 Te8 Ho7 179.61(9) . . . . ? N7 Ho5 Te8 Ho7 -153.1(9) . . . . ? Te11 Ho5 Te8 Ho7 -42.84(4) . . . . ? Te9 Ho5 Te8 Ho7 42.03(4) . . . . ? Te10 Ho5 Te8 Ho7 95.93(4) . . . . ? Te12 Ho5 Te8 Ho7 -96.58(4) . . . . ? N8 Ho5 Te8 Ho4 110.26(9) . . . . ? N7 Ho5 Te8 Ho4 137.6(10) . . . . ? Te11 Ho5 Te8 Ho4 -112.19(2) . . . . ? Te9 Ho5 Te8 Ho4 -27.32(3) . . . . ? Te10 Ho5 Te8 Ho4 26.58(3) . . . . ? Te12 Ho5 Te8 Ho4 -165.93(3) . . . . ? N9A Ho6 Te8 Ho5 99(8) . . . . ? N10 Ho6 Te8 Ho5 111.12(12) . . . . ? Te13 Ho6 Te8 Ho5 -108.13(3) . . . . ? Te14 Ho6 Te8 Ho5 -166.21(2) . . . . ? Te11 Ho6 Te8 Ho5 -25.48(3) . . . . ? Te12 Ho6 Te8 Ho5 28.12(2) . . . . ? N9A Ho6 Te8 Ho7 -124(8) . . . . ? N10 Ho6 Te8 Ho7 -111.58(12) . . . . ? Te13 Ho6 Te8 Ho7 29.17(2) . . . . ? Te14 Ho6 Te8 Ho7 -28.91(2) . . . . ? Te11 Ho6 Te8 Ho7 111.82(3) . . . . ? Te12 Ho6 Te8 Ho7 165.42(2) . . . . ? N9A Ho6 Te8 Ho4 166(8) . . . . ? N10 Ho6 Te8 Ho4 178.48(13) . . . . ? Te13 Ho6 Te8 Ho4 -40.77(5) . . . . ? Te14 Ho6 Te8 Ho4 -98.85(4) . . . . ? Te11 Ho6 Te8 Ho4 41.87(5) . . . . ? Te12 Ho6 Te8 Ho4 95.48(5) . . . . ? N11 Ho7 Te8 Ho5 177.80(11) . . . . ? N12 Ho7 Te8 Ho5 -89(3) . . . . ? Te13 Ho7 Te8 Ho5 39.26(3) . . . . ? Te15 Ho7 Te8 Ho5 -41.03(4) . . . . ? Te14 Ho7 Te8 Ho5 96.98(3) . . . . ? Te16 Ho7 Te8 Ho5 -96.97(4) . . . . ? N11 Ho7 Te8 Ho6 109.37(11) . . . . ? N12 Ho7 Te8 Ho6 -157(3) . . . . ? Te13 Ho7 Te8 Ho6 -29.18(2) . . . . ? Te15 Ho7 Te8 Ho6 -109.47(2) . . . . ? Te14 Ho7 Te8 Ho6 28.54(2) . . . . ? Te16 Ho7 Te8 Ho6 -165.40(2) . . . . ? N11 Ho7 Te8 Ho4 -113.51(11) . . . . ? N12 Ho7 Te8 Ho4 -20(3) . . . . ? Te13 Ho7 Te8 Ho4 107.95(2) . . . . ? Te15 Ho7 Te8 Ho4 27.66(3) . . . . ? Te14 Ho7 Te8 Ho4 165.67(3) . . . . ? Te16 Ho7 Te8 Ho4 -28.28(2) . . . . ? N6A Ho4 Te8 Ho5 88(6) . . . . ? Te18 Ho4 Te8 Ho5 -115.57(3) . . . . ? Te16 Ho4 Te8 Ho5 166.22(3) . . . . ? Te15 Ho4 Te8 Ho5 109.67(3) . . . . ? Te10 Ho4 Te8 Ho5 -26.74(3) . . . . ? Te9 Ho4 Te8 Ho5 26.90(3) . . . . ? N6A Ho4 Te8 Ho6 21(6) . . . . ? Te18 Ho4 Te8 Ho6 176.85(4) . . . . ? Te16 Ho4 Te8 Ho6 98.64(5) . . . . ? Te15 Ho4 Te8 Ho6 42.09(5) . . . . ? Te10 Ho4 Te8 Ho6 -94.32(5) . . . . ? Te9 Ho4 Te8 Ho6 -40.68(5) . . . . ? N6A Ho4 Te8 Ho7 -49(6) . . . . ? Te18 Ho4 Te8 Ho7 107.30(3) . . . . ? Te16 Ho4 Te8 Ho7 29.10(3) . . . . ? Te15 Ho4 Te8 Ho7 -27.46(3) . . . . ? Te10 Ho4 Te8 Ho7 -163.86(3) . . . . ? Te9 Ho4 Te8 Ho7 -110.22(3) . . . . ? N8 Ho5 Te9 Te10 0.93(19) . . . . ? N7 Ho5 Te9 Te10 -86.75(11) . . . . ? Te11 Ho5 Te9 Te10 -176.03(3) . . . . ? Te8 Ho5 Te9 Te10 91.64(3) . . . . ? Te12 Ho5 Te9 Te10 -171.96(5) . . . . ? N8 Ho5 Te9 Ho4 -62.95(19) . . . . ? N7 Ho5 Te9 Ho4 -150.62(11) . . . . ? Te11 Ho5 Te9 Ho4 120.09(3) . . . . ? Te8 Ho5 Te9 Ho4 27.76(2) . . . . ? Te10 Ho5 Te9 Ho4 -63.88(3) . . . . ? Te12 Ho5 Te9 Ho4 124.16(4) . . . . ? N8 Ho5 Te9 Te17 -156.71(19) . . . . ? N7 Ho5 Te9 Te17 115.61(11) . . . . ? Te11 Ho5 Te9 Te17 26.32(3) . . . . ? Te8 Ho5 Te9 Te17 -66.00(3) . . . . ? Te10 Ho5 Te9 Te17 -157.64(4) . . . . ? Te12 Ho5 Te9 Te17 30.40(5) . . . . ? N6A Ho4 Te9 Te10 91.0(3) . . . . ? Te18 Ho4 Te9 Te10 1.27(4) . . . . ? Te16 Ho4 Te9 Te10 176.72(4) . . . . ? Te15 Ho4 Te9 Te10 179.08(2) . . . . ? Te8 Ho4 Te9 Te10 -92.08(3) . . . . ? N6A Ho4 Te9 Ho5 155.9(3) . . . . ? Te18 Ho4 Te9 Ho5 66.19(4) . . . . ? Te16 Ho4 Te9 Ho5 -118.36(4) . . . . ? Te15 Ho4 Te9 Ho5 -116.00(2) . . . . ? Te10 Ho4 Te9 Ho5 64.92(2) . . . . ? Te8 Ho4 Te9 Ho5 -27.16(3) . . . . ? N6A Ho4 Te9 Te17 -107.1(3) . . . . ? Te18 Ho4 Te9 Te17 163.25(4) . . . . ? Te16 Ho4 Te9 Te17 -21.29(4) . . . . ? Te15 Ho4 Te9 Te17 -18.93(2) . . . . ? Te10 Ho4 Te9 Te17 161.99(3) . . . . ? Te8 Ho4 Te9 Te17 69.91(3) . . . . ? Ho5 Te9 Te10 Ho4 -94.29(2) . . . . ? Te17 Te9 Te10 Ho4 -40.97(7) . . . . ? Ho4 Te9 Te10 Ho5 94.29(2) . . . . ? Te17 Te9 Te10 Ho5 53.32(7) . . . . ? N6A Ho4 Te10 Te9 -87.3(3) . . . . ? Te18 Ho4 Te10 Te9 -179.23(3) . . . . ? Te16 Ho4 Te10 Te9 -170.57(11) . . . . ? Te15 Ho4 Te10 Te9 -1.32(4) . . . . ? Te8 Ho4 Te10 Te9 89.58(3) . . . . ? N6A Ho4 Te10 Ho5 -150.3(3) . . . . ? Te18 Ho4 Te10 Ho5 117.73(2) . . . . ? Te16 Ho4 Te10 Ho5 126.38(11) . . . . ? Te15 Ho4 Te10 Ho5 -64.37(4) . . . . ? Te9 Ho4 Te10 Ho5 -63.05(2) . . . . ? Te8 Ho4 Te10 Ho5 26.53(3) . . . . ? N8 Ho5 Te10 Te9 -179.37(13) . . . . ? N7 Ho5 Te10 Te9 94.38(12) . . . . ? Te11 Ho5 Te10 Te9 5.95(5) . . . . ? Te8 Ho5 Te10 Te9 -91.40(3) . . . . ? Te12 Ho5 Te10 Te9 156.54(13) . . . . ? N8 Ho5 Te10 Ho4 -115.08(13) . . . . ? N7 Ho5 Te10 Ho4 158.67(12) . . . . ? Te11 Ho5 Te10 Ho4 70.25(5) . . . . ? Te9 Ho5 Te10 Ho4 64.29(3) . . . . ? Te8 Ho5 Te10 Ho4 -27.11(3) . . . . ? Te12 Ho5 Te10 Ho4 -139.17(13) . . . . ? N8 Ho5 Te11 Te12 -0.33(19) . . . . ? N7 Ho5 Te11 Te12 83.55(10) . . . . ? Te9 Ho5 Te11 Te12 176.64(3) . . . . ? Te8 Ho5 Te11 Te12 -90.64(3) . . . . ? Te10 Ho5 Te11 Te12 171.82(5) . . . . ? N8 Ho5 Te11 Ho6 64.29(19) . . . . ? N7 Ho5 Te11 Ho6 148.16(10) . . . . ? Te9 Ho5 Te11 Ho6 -118.74(3) . . . . ? Te8 Ho5 Te11 Ho6 -26.03(2) . . . . ? Te10 Ho5 Te11 Ho6 -123.57(4) . . . . ? Te12 Ho5 Te11 Ho6 64.61(3) . . . . ? N8 Ho5 Te11 Te17 156.39(19) . . . . ? N7 Ho5 Te11 Te17 -119.73(10) . . . . ? Te9 Ho5 Te11 Te17 -26.64(3) . . . . ? Te8 Ho5 Te11 Te17 66.07(3) . . . . ? Te10 Ho5 Te11 Te17 -31.46(5) . . . . ? Te12 Ho5 Te11 Te17 156.72(4) . . . . ? N9A Ho6 Te11 Te12 -87.5(4) . . . . ? N10 Ho6 Te11 Te12 -0.17(15) . . . . ? Te13 Ho6 Te11 Te12 179.91(3) . . . . ? Te14 Ho6 Te11 Te12 -175.73(4) . . . . ? Te8 Ho6 Te11 Te12 90.66(3) . . . . ? N9A Ho6 Te11 Ho5 -152.4(4) . . . . ? N10 Ho6 Te11 Ho5 -65.06(15) . . . . ? Te13 Ho6 Te11 Ho5 115.02(2) . . . . ? Te14 Ho6 Te11 Ho5 119.38(4) . . . . ? Te12 Ho6 Te11 Ho5 -64.89(3) . . . . ? Te8 Ho6 Te11 Ho5 25.76(3) . . . . ? N9A Ho6 Te11 Te17 109.5(4) . . . . ? N10 Ho6 Te11 Te17 -163.15(15) . . . . ? Te13 Ho6 Te11 Te17 16.93(2) . . . . ? Te14 Ho6 Te11 Te17 21.29(5) . . . . ? Te12 Ho6 Te11 Te17 -162.98(3) . . . . ? Te8 Ho6 Te11 Te17 -72.32(3) . . . . ? Ho5 Te11 Te12 Ho6 94.47(2) . . . . ? Te17 Te11 Te12 Ho6 38.36(6) . . . . ? Ho6 Te11 Te12 Ho5 -94.47(2) . . . . ? Te17 Te11 Te12 Ho5 -56.11(6) . . . . ? N9A Ho6 Te12 Te11 91.1(2) . . . . ? N10 Ho6 Te12 Te11 179.88(10) . . . . ? Te13 Ho6 Te12 Te11 -0.13(4) . . . . ? Te14 Ho6 Te12 Te11 169.17(11) . . . . ? Te8 Ho6 Te12 Te11 -91.02(3) . . . . ? N9A Ho6 Te12 Ho5 154.2(2) . . . . ? N10 Ho6 Te12 Ho5 -117.06(10) . . . . ? Te13 Ho6 Te12 Ho5 62.93(4) . . . . ? Te14 Ho6 Te12 Ho5 -127.77(11) . . . . ? Te11 Ho6 Te12 Ho5 63.06(2) . . . . ? Te8 Ho6 Te12 Ho5 -27.96(2) . . . . ? N8 Ho5 Te12 Te11 179.78(13) . . . . ? N7 Ho5 Te12 Te11 -93.49(12) . . . . ? Te9 Ho5 Te12 Te11 -5.03(5) . . . . ? Te8 Ho5 Te12 Te11 91.70(3) . . . . ? Te10 Ho5 Te12 Te11 -156.13(13) . . . . ? N8 Ho5 Te12 Ho6 116.32(13) . . . . ? N7 Ho5 Te12 Ho6 -156.94(12) . . . . ? Te11 Ho5 Te12 Ho6 -63.46(3) . . . . ? Te9 Ho5 Te12 Ho6 -68.49(5) . . . . ? Te8 Ho5 Te12 Ho6 28.24(3) . . . . ? Te10 Ho5 Te12 Ho6 140.41(13) . . . . ? N11 Ho7 Te13 Te14 -8.0(2) . . . . ? N12 Ho7 Te13 Te14 -91.38(11) . . . . ? Te15 Ho7 Te13 Te14 -179.35(3) . . . . ? Te8 Ho7 Te13 Te14 90.63(3) . . . . ? Te16 Ho7 Te13 Te14 178.80(5) . . . . ? N11 Ho7 Te13 Ho6 -68.7(2) . . . . ? N12 Ho7 Te13 Ho6 -152.14(11) . . . . ? Te15 Ho7 Te13 Ho6 119.89(3) . . . . ? Te14 Ho7 Te13 Ho6 -60.76(3) . . . . ? Te8 Ho7 Te13 Ho6 29.87(2) . . . . ? Te16 Ho7 Te13 Ho6 118.04(4) . . . . ? N11 Ho7 Te13 Te17 -173.5(2) . . . . ? N12 Ho7 Te13 Te17 103.05(11) . . . . ? Te15 Ho7 Te13 Te17 15.09(3) . . . . ? Te14 Ho7 Te13 Te17 -165.56(4) . . . . ? Te8 Ho7 Te13 Te17 -74.93(3) . . . . ? Te16 Ho7 Te13 Te17 13.23(6) . . . . ? N9A Ho6 Te13 Te14 87.6(3) . . . . ? N10 Ho6 Te13 Te14 -3.17(16) . . . . ? Te11 Ho6 Te13 Te14 176.74(3) . . . . ? Te12 Ho6 Te13 Te14 176.85(4) . . . . ? Te8 Ho6 Te13 Te14 -91.43(3) . . . . ? N9A Ho6 Te13 Ho7 149.1(3) . . . . ? N10 Ho6 Te13 Ho7 58.38(16) . . . . ? Te14 Ho6 Te13 Ho7 61.55(2) . . . . ? Te11 Ho6 Te13 Ho7 -121.70(2) . . . . ? Te12 Ho6 Te13 Ho7 -121.60(4) . . . . ? Te8 Ho6 Te13 Ho7 -29.88(2) . . . . ? N9A Ho6 Te13 Te17 -110.0(3) . . . . ? N10 Ho6 Te13 Te17 159.27(16) . . . . ? Te14 Ho6 Te13 Te17 162.44(4) . . . . ? Te11 Ho6 Te13 Te17 -20.82(3) . . . . ? Te12 Ho6 Te13 Te17 -20.71(5) . . . . ? Te8 Ho6 Te13 Te17 71.01(3) . . . . ? Ho7 Te13 Te14 Ho6 -98.75(3) . . . . ? Te17 Te13 Te14 Ho6 -55.18(11) . . . . ? Ho6 Te13 Te14 Ho7 98.75(3) . . . . ? Te17 Te13 Te14 Ho7 43.57(11) . . . . ? N9A Ho6 Te14 Te13 -93.4(3) . . . . ? N10 Ho6 Te14 Te13 177.98(11) . . . . ? Te11 Ho6 Te14 Te13 -5.10(4) . . . . ? Te12 Ho6 Te14 Te13 -171.30(11) . . . . ? Te8 Ho6 Te14 Te13 88.80(3) . . . . ? N9A Ho6 Te14 Ho7 -153.2(3) . . . . ? N10 Ho6 Te14 Ho7 118.22(11) . . . . ? Te13 Ho6 Te14 Ho7 -59.76(2) . . . . ? Te11 Ho6 Te14 Ho7 -64.86(4) . . . . ? Te12 Ho6 Te14 Ho7 128.94(11) . . . . ? Te8 Ho6 Te14 Ho7 29.05(2) . . . . ? N11 Ho7 Te14 Te13 174.64(17) . . . . ? N12 Ho7 Te14 Te13 91.03(15) . . . . ? Te15 Ho7 Te14 Te13 0.95(5) . . . . ? Te8 Ho7 Te14 Te13 -89.22(3) . . . . ? Te16 Ho7 Te14 Te13 -176.54(14) . . . . ? N11 Ho7 Te14 Ho6 -125.17(16) . . . . ? N12 Ho7 Te14 Ho6 151.23(15) . . . . ? Te13 Ho7 Te14 Ho6 60.19(3) . . . . ? Te15 Ho7 Te14 Ho6 61.15(5) . . . . ? Te8 Ho7 Te14 Ho6 -29.03(3) . . . . ? Te16 Ho7 Te14 Ho6 -116.35(14) . . . . ? N11 Ho7 Te15 Te16 10.6(3) . . . . ? N12 Ho7 Te15 Te16 89.14(14) . . . . ? Te13 Ho7 Te15 Te16 -178.45(4) . . . . ? Te14 Ho7 Te15 Te16 -179.27(5) . . . . ? Te8 Ho7 Te15 Te16 -88.97(3) . . . . ? N11 Ho7 Te15 Ho4 71.3(3) . . . . ? N12 Ho7 Te15 Ho4 149.77(14) . . . . ? Te13 Ho7 Te15 Ho4 -117.82(3) . . . . ? Te14 Ho7 Te15 Ho4 -118.64(5) . . . . ? Te8 Ho7 Te15 Ho4 -28.33(3) . . . . ? Te16 Ho7 Te15 Ho4 60.64(3) . . . . ? N11 Ho7 Te15 Te17 174.9(3) . . . . ? N12 Ho7 Te15 Te17 -106.54(14) . . . . ? Te13 Ho7 Te15 Te17 -14.13(3) . . . . ? Te14 Ho7 Te15 Te17 -14.94(6) . . . . ? Te8 Ho7 Te15 Te17 75.36(3) . . . . ? Te16 Ho7 Te15 Te17 164.33(4) . . . . ? N6A Ho4 Te15 Te16 -90.5(4) . . . . ? Te18 Ho4 Te15 Te16 -0.03(4) . . . . ? Te10 Ho4 Te15 Te16 -177.08(3) . . . . ? Te9 Ho4 Te15 Te16 -178.15(2) . . . . ? Te8 Ho4 Te15 Te16 90.70(3) . . . . ? N6A Ho4 Te15 Ho7 -153.2(4) . . . . ? Te18 Ho4 Te15 Ho7 -62.69(4) . . . . ? Te16 Ho4 Te15 Ho7 -62.66(2) . . . . ? Te10 Ho4 Te15 Ho7 120.25(3) . . . . ? Te9 Ho4 Te15 Ho7 119.18(2) . . . . ? Te8 Ho4 Te15 Ho7 28.04(3) . . . . ? N6A Ho4 Te15 Te17 109.7(4) . . . . ? Te18 Ho4 Te15 Te17 -159.79(3) . . . . ? Te16 Ho4 Te15 Te17 -159.76(3) . . . . ? Te10 Ho4 Te15 Te17 23.16(4) . . . . ? Te9 Ho4 Te15 Te17 22.09(2) . . . . ? Te8 Ho4 Te15 Te17 -69.06(3) . . . . ? Ho7 Te15 Te16 Ho4 98.94(3) . . . . ? Te17 Te15 Te16 Ho4 56.97(9) . . . . ? Ho4 Te15 Te16 Ho7 -98.94(3) . . . . ? Te17 Te15 Te16 Ho7 -41.96(9) . . . . ? N6A Ho4 Te16 Te15 87.9(3) . . . . ? Te18 Ho4 Te16 Te15 179.98(3) . . . . ? Te10 Ho4 Te16 Te15 171.14(11) . . . . ? Te9 Ho4 Te16 Te15 2.81(4) . . . . ? Te8 Ho4 Te16 Te15 -88.76(3) . . . . ? N6A Ho4 Te16 Ho7 147.8(3) . . . . ? Te18 Ho4 Te16 Ho7 -120.13(3) . . . . ? Te15 Ho4 Te16 Ho7 59.89(2) . . . . ? Te10 Ho4 Te16 Ho7 -128.97(11) . . . . ? Te9 Ho4 Te16 Ho7 62.70(4) . . . . ? Te8 Ho4 Te16 Ho7 -28.87(3) . . . . ? N11 Ho7 Te16 Te15 -173.29(16) . . . . ? N12 Ho7 Te16 Te15 -89.12(14) . . . . ? Te13 Ho7 Te16 Te15 2.20(5) . . . . ? Te14 Ho7 Te16 Te15 177.98(14) . . . . ? Te8 Ho7 Te16 Te15 90.52(3) . . . . ? N11 Ho7 Te16 Ho4 125.37(16) . . . . ? N12 Ho7 Te16 Ho4 -150.45(14) . . . . ? Te13 Ho7 Te16 Ho4 -59.13(5) . . . . ? Te15 Ho7 Te16 Ho4 -61.34(3) . . . . ? Te14 Ho7 Te16 Ho4 116.64(14) . . . . ? Te8 Ho7 Te16 Ho4 29.18(3) . . . . ? Te14 Te13 Te17 C32 -156.5(2) . . . . ? Ho7 Te13 Te17 C32 -117.9(2) . . . . ? Ho6 Te13 Te17 C32 155.1(2) . . . . ? Te14 Te13 Te17 Te15 -52.85(11) . . . . ? Ho7 Te13 Te17 Te15 -14.27(3) . . . . ? Ho6 Te13 Te17 Te15 -101.33(3) . . . . ? Te14 Te13 Te17 Te11 66.53(11) . . . . ? Ho7 Te13 Te17 Te11 105.10(3) . . . . ? Ho6 Te13 Te17 Te11 18.05(3) . . . . ? Te14 Te13 Te17 Te9 9.85(13) . . . . ? Ho7 Te13 Te17 Te9 48.42(4) . . . . ? Ho6 Te13 Te17 Te9 -38.63(4) . . . . ? Te16 Te15 Te17 C32 154.18(16) . . . . ? Ho7 Te15 Te17 C32 116.96(14) . . . . ? Ho4 Te15 Te17 C32 -156.35(14) . . . . ? Te16 Te15 Te17 Te13 51.26(9) . . . . ? Ho7 Te15 Te17 Te13 14.04(3) . . . . ? Ho4 Te15 Te17 Te13 100.73(3) . . . . ? Te16 Te15 Te17 Te11 -12.98(10) . . . . ? Ho7 Te15 Te17 Te11 -50.20(4) . . . . ? Ho4 Te15 Te17 Te11 36.49(3) . . . . ? Te16 Te15 Te17 Te9 -68.76(9) . . . . ? Ho7 Te15 Te17 Te9 -105.98(3) . . . . ? Ho4 Te15 Te17 Te9 -19.29(2) . . . . ? Te12 Te11 Te17 C32 -146.1(2) . . . . ? Ho5 Te11 Te17 C32 164.8(2) . . . . ? Ho6 Te11 Te17 C32 -112.1(2) . . . . ? Te12 Te11 Te17 Te13 -51.18(7) . . . . ? Ho5 Te11 Te17 Te13 -100.29(3) . . . . ? Ho6 Te11 Te17 Te13 -17.22(3) . . . . ? Te12 Te11 Te17 Te15 15.00(8) . . . . ? Ho5 Te11 Te17 Te15 -34.11(3) . . . . ? Ho6 Te11 Te17 Te15 48.96(3) . . . . ? Te12 Te11 Te17 Te9 72.59(7) . . . . ? Ho5 Te11 Te17 Te9 23.48(2) . . . . ? Ho6 Te11 Te17 Te9 106.55(3) . . . . ? Te10 Te9 Te17 C32 148.8(3) . . . . ? Ho5 Te9 Te17 C32 -164.5(3) . . . . ? Ho4 Te9 Te17 C32 112.9(3) . . . . ? Te10 Te9 Te17 Te13 -10.88(9) . . . . ? Ho5 Te9 Te17 Te13 35.84(4) . . . . ? Ho4 Te9 Te17 Te13 -46.80(4) . . . . ? Te10 Te9 Te17 Te15 54.50(8) . . . . ? Ho5 Te9 Te17 Te15 101.22(3) . . . . ? Ho4 Te9 Te17 Te15 18.58(2) . . . . ? Te10 Te9 Te17 Te11 -70.12(8) . . . . ? Ho5 Te9 Te17 Te11 -23.41(2) . . . . ? Ho4 Te9 Te17 Te11 -106.05(2) . . . . ? Te13 Te17 C32 C33 86.6(3) . . . . ? Te15 Te17 C32 C33 6.8(3) . . . . ? Te11 Te17 C32 C33 168.6(3) . . . . ? Te9 Te17 C32 C33 -73.9(4) . . . . ? Te13 Te17 C32 C37 -94.8(3) . . . . ? Te15 Te17 C32 C37 -174.6(3) . . . . ? Te11 Te17 C32 C37 -12.8(4) . . . . ? Te9 Te17 C32 C37 104.7(4) . . . . ? C37 C32 C33 C34 0.0 . . . . ? Te17 C32 C33 C34 178.6(3) . . . . ? C32 C33 C34 C35 0.0 . . . . ? C33 C34 C35 C36 0.0 . . . . ? C34 C35 C36 C37 0.0 . . . . ? C35 C36 C37 C32 0.0 . . . . ? C33 C32 C37 C36 0.0 . . . . ? Te17 C32 C37 C36 -178.6(3) . . . . ? N6A Ho4 Te18 C38 -81.9(4) . . . . ? Te16 Ho4 Te18 C38 -170.78(16) . . . . ? Te15 Ho4 Te18 C38 -170.75(16) . . . . ? Te10 Ho4 Te18 C38 7.21(16) . . . . ? Te9 Ho4 Te18 C38 6.20(16) . . . . ? Te8 Ho4 Te18 C38 99.46(16) . . . . ? Ho4 Te18 C38 C39 -70.1(3) . . . . ? Ho4 Te18 C38 C43 112.0(3) . . . . ? C43 C38 C39 C40 0.0 . . . . ? Te18 C38 C39 C40 -177.8(3) . . . . ? C38 C39 C40 C41 0.0 . . . . ? C39 C40 C41 C42 0.0 . . . . ? C40 C41 C42 C43 0.0 . . . . ? C41 C42 C43 C38 0.0 . . . . ? C39 C38 C43 C42 0.0 . . . . ? Te18 C38 C43 C42 177.9(3) . . . . ? Te18 Ho4 N6A C44A 133.1(7) . . . . ? Te16 Ho4 N6A C44A -148.7(8) . . . . ? Te15 Ho4 N6A C44A -92.2(8) . . . . ? Te10 Ho4 N6A C44A 44.3(8) . . . . ? Te9 Ho4 N6A C44A -9.3(7) . . . . ? Te8 Ho4 N6A C44A -71(6) . . . . ? Te18 Ho4 N6A C48A -56.7(6) . . . . ? Te16 Ho4 N6A C48A 21.5(6) . . . . ? Te15 Ho4 N6A C48A 78.0(6) . . . . ? Te10 Ho4 N6A C48A -145.5(6) . . . . ? Te9 Ho4 N6A C48A 160.9(6) . . . . ? Te8 Ho4 N6A C48A 99(6) . . . . ? C48A N6A C44A C45A 0.0 . . . . ? Ho4 N6A C44A C45A 169.7(7) . . . . ? N6A C44A C45A C46A 0.0 . . . . ? C44A C45A C46A C47A 0.0 . . . . ? C45A C46A C47A C48A 0.0 . . . . ? C46A C47A C48A N6A 0.0 . . . . ? C44A N6A C48A C47A 0.0 . . . . ? Ho4 N6A C48A C47A -170.7(6) . . . . ? C48B N6B C44B C45B 0.0 . . . . ? N6B C44B C45B C46B 0.0 . . . . ? C44B C45B C46B C47B 0.0 . . . . ? C45B C46B C47B C48B 0.0 . . . . ? C46B C47B C48B N6B 0.0 . . . . ? C44B N6B C48B C47B 0.0 . . . . ? N8 Ho5 N7 C49 -146.8(3) . . . . ? Te11 Ho5 N7 C49 75.4(2) . . . . ? Te9 Ho5 N7 C49 -9.3(2) . . . . ? Te8 Ho5 N7 C49 -174.2(9) . . . . ? Te10 Ho5 N7 C49 -63.0(2) . . . . ? Te12 Ho5 N7 C49 129.0(2) . . . . ? N8 Ho5 N7 C53 38.7(3) . . . . ? Te11 Ho5 N7 C53 -99.1(3) . . . . ? Te9 Ho5 N7 C53 176.2(3) . . . . ? Te8 Ho5 N7 C53 11.3(11) . . . . ? Te10 Ho5 N7 C53 122.5(3) . . . . ? Te12 Ho5 N7 C53 -45.5(3) . . . . ? C53 N7 C49 C50 0.0 . . . . ? Ho5 N7 C49 C50 -174.4(3) . . . . ? N7 C49 C50 C51 0.0 . . . . ? C49 C50 C51 C52 0.0 . . . . ? C50 C51 C52 C53 0.0 . . . . ? C51 C52 C53 N7 0.0 . . . . ? C49 N7 C53 C52 0.0 . . . . ? Ho5 N7 C53 C52 174.5(3) . . . . ? N7 Ho5 N8 C54 -136.2(3) . . . . ? Te11 Ho5 N8 C54 -51.0(3) . . . . ? Te9 Ho5 N8 C54 133.5(3) . . . . ? Te8 Ho5 N8 C54 41.0(3) . . . . ? Te10 Ho5 N8 C54 134.2(3) . . . . ? Te12 Ho5 N8 C54 -51.3(3) . . . . ? N7 Ho5 N8 C58 41.1(3) . . . . ? Te11 Ho5 N8 C58 126.3(2) . . . . ? Te9 Ho5 N8 C58 -49.3(3) . . . . ? Te8 Ho5 N8 C58 -141.8(2) . . . . ? Te10 Ho5 N8 C58 -48.5(2) . . . . ? Te12 Ho5 N8 C58 126.0(2) . . . . ? C58 N8 C54 C55 0.0 . . . . ? Ho5 N8 C54 C55 177.3(3) . . . . ? N8 C54 C55 C56 0.0 . . . . ? C54 C55 C56 C57 0.0 . . . . ? C55 C56 C57 C58 0.0 . . . . ? C56 C57 C58 N8 0.0 . . . . ? C54 N8 C58 C57 0.0 . . . . ? Ho5 N8 C58 C57 -177.2(3) . . . . ? N10 Ho6 N9A C59A -154.3(15) . . . . ? Te13 Ho6 N9A C59A 65.0(15) . . . . ? Te14 Ho6 N9A C59A 123.0(15) . . . . ? Te11 Ho6 N9A C59A -17.7(15) . . . . ? Te12 Ho6 N9A C59A -71.2(15) . . . . ? Te8 Ho6 N9A C59A -142(7) . . . . ? N10 Ho6 N9A C63A 43.1(11) . . . . ? Te13 Ho6 N9A C63A -97.6(10) . . . . ? Te14 Ho6 N9A C63A -39.5(11) . . . . ? Te11 Ho6 N9A C63A 179.8(11) . . . . ? Te12 Ho6 N9A C63A 126.2(11) . . . . ? Te8 Ho6 N9A C63A 55(9) . . . . ? C63A N9A C59A C60A -27(3) . . . . ? Ho6 N9A C59A C60A 171.2(14) . . . . ? N9A C59A C60A C61A 13(3) . . . . ? C59A C60A C61A C62A 0(3) . . . . ? C60A C61A C62A C63A 0(3) . . . . ? C61A C62A C63A N9A -13(2) . . . . ? C59A N9A C63A C62A 26(2) . . . . ? Ho6 N9A C63A C62A -169.8(10) . . . . ? C63B N9B C59B C60B 0.0 . . . . ? N9B C59B C60B C61B 0.0 . . . . ? C59B C60B C61B C62B 0.0 . . . . ? C60B C61B C62B C63B 0.0 . . . . ? C61B C62B C63B N9B 0.0 . . . . ? C59B N9B C63B C62B 0.0 . . . . ? N9A Ho6 N10 C64 30.0(4) . . . . ? Te13 Ho6 N10 C64 122.2(3) . . . . ? Te14 Ho6 N10 C64 119.5(3) . . . . ? Te11 Ho6 N10 C64 -57.7(3) . . . . ? Te12 Ho6 N10 C64 -57.8(3) . . . . ? Te8 Ho6 N10 C64 -149.5(3) . . . . ? N9A Ho6 N10 C68 -147.3(4) . . . . ? Te13 Ho6 N10 C68 -55.2(3) . . . . ? Te14 Ho6 N10 C68 -57.9(2) . . . . ? Te11 Ho6 N10 C68 124.9(3) . . . . ? Te12 Ho6 N10 C68 124.8(2) . . . . ? Te8 Ho6 N10 C68 33.1(2) . . . . ? C68 N10 C64 C65 0.0 . . . . ? Ho6 N10 C64 C65 -177.4(3) . . . . ? N10 C64 C65 C66 0.0 . . . . ? C64 C65 C66 C67 0.0 . . . . ? C65 C66 C67 C68 0.0 . . . . ? C66 C67 C68 N10 0.0 . . . . ? C64 N10 C68 C67 0.0 . . . . ? Ho6 N10 C68 C67 177.3(3) . . . . ? N12 Ho7 N11 C69 37.0(2) . . . . ? Te13 Ho7 N11 C69 -49.5(3) . . . . ? Te15 Ho7 N11 C69 117.0(2) . . . . ? Te14 Ho7 N11 C69 -56.3(2) . . . . ? Te8 Ho7 N11 C69 -145.6(2) . . . . ? Te16 Ho7 N11 C69 125.8(2) . . . . ? N12 Ho7 N11 C73 -142.9(2) . . . . ? Te13 Ho7 N11 C73 130.7(2) . . . . ? Te15 Ho7 N11 C73 -62.8(3) . . . . ? Te14 Ho7 N11 C73 123.9(2) . . . . ? Te8 Ho7 N11 C73 34.58(19) . . . . ? Te16 Ho7 N11 C73 -54.02(19) . . . . ? C73 N11 C69 C70 0.0 . . . . ? Ho7 N11 C69 C70 -179.8(3) . . . . ? N11 C69 C70 C71 0.0 . . . . ? C69 C70 C71 C72 0.0 . . . . ? C70 C71 C72 C73 0.0 . . . . ? C71 C72 C73 N11 0.0 . . . . ? C69 N11 C73 C72 0.0 . . . . ? Ho7 N11 C73 C72 179.8(3) . . . . ? N11 Ho7 N12 C74 88.2(4) . . . . ? Te13 Ho7 N12 C74 -133.5(4) . . . . ? Te15 Ho7 N12 C74 -53.2(4) . . . . ? Te14 Ho7 N12 C74 168.8(3) . . . . ? Te8 Ho7 N12 C74 -5(3) . . . . ? Te16 Ho7 N12 C74 2.7(4) . . . . ? N11 Ho7 N12 C78 -89.9(3) . . . . ? Te13 Ho7 N12 C78 48.4(3) . . . . ? Te15 Ho7 N12 C78 128.6(3) . . . . ? Te14 Ho7 N12 C78 -9.4(3) . . . . ? Te8 Ho7 N12 C78 176(36) . . . . ? Te16 Ho7 N12 C78 -175.4(3) . . . . ? C78 N12 C74 C75 0.0 . . . . ? Ho7 N12 C74 C75 -178.1(3) . . . . ? N12 C74 C75 C76 0.0 . . . . ? C74 C75 C76 C77 0.0 . . . . ? C75 C76 C77 C78 0.0 . . . . ? C76 C77 C78 N12 0.0 . . . . ? C74 N12 C78 C77 0.0 . . . . ? Ho7 N12 C78 C77 178.1(3) . . . . ? C83 N13 C79 C80 0.0 . . . . ? N13 C79 C80 C81 0.0 . . . . ? C79 C80 C81 C82 0.0 . . . . ? C80 C81 C82 C83 0.0 . . . . ? C81 C82 C83 N13 0.0 . . . . ? C79 N13 C83 C82 0.0 . . . . ? C88 N14 C84 C85 0.0 . . . . ? N14 C84 C85 C86 0.0 . . . . ? C84 C85 C86 C87 0.0 . . . . ? C85 C86 C87 C88 0.0 . . . . ? C86 C87 C88 N14 0.0 . . . . ? C84 N14 C88 C87 0.0 . . . . ? C93 N15 C89 C90 0.0 . . . . ? N15 C89 C90 C91 0.0 . . . . ? C89 C90 C91 C92 0.0 . . . . ? C90 C91 C92 C93 0.0 . . . . ? C91 C92 C93 N15 0.0 . . . . ? C89 N15 C93 C92 0.0 . . . . ? C94 Te19 Te20 C100 126.12(2) . . . . ? Te20 Te19 C94 C95 -75.94(2) . . . . ? Te20 Te19 C94 C99 104.06(2) . . . . ? C99 C94 C95 C96 0.0 . . . . ? Te19 C94 C95 C96 180.0 . . . . ? C94 C95 C96 C97 0.0 . . . . ? C95 C96 C97 C98 0.0 . . . . ? C96 C97 C98 C99 0.0 . . . . ? C97 C98 C99 C94 0.0 . . . . ? C95 C94 C99 C98 0.0 . . . . ? Te19 C94 C99 C98 180.0 . . . . ? Te19 Te20 C100 C101 45.72(2) . . . . ? Te19 Te20 C100 C105 -134.28(2) . . . . ? C105 C100 C101 C102 0.0 . . . . ? Te20 C100 C101 C102 180.0 . . . . ? C100 C101 C102 C103 0.0 . . . . ? C101 C102 C103 C104 0.0 . . . . ? C102 C103 C104 C105 0.0 . . . . ? C103 C104 C105 C100 0.0 . . . . ? C101 C100 C105 C104 0.0 . . . . ? Te20 C100 C105 C104 180.0 . . . . ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 23.39 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 3.614 _refine_diff_density_min -1.868 _refine_diff_density_rms 0.357 data_ce8o2s2 _database_code_depnum_ccdc_archive 'CCDC 763476' #TrackingRef 'ce8o2s2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C128 H144 Ce8 O10 S2 Se16, 6(C4 H8 O)' _chemical_formula_sum 'C152 H192 Ce8 O16 S2 Se16' _chemical_formula_weight 4723.50 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.8632(8) _cell_length_b 16.7202(8) _cell_length_c 28.7817(12) _cell_angle_alpha 90.00 _cell_angle_beta 91.369(2) _cell_angle_gamma 90.00 _cell_volume 8112.9(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8595 _cell_measurement_theta_min 2.71 _cell_measurement_theta_max 31.53 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.934 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4544 _exptl_absorpt_coefficient_mu 5.868 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.270 _exptl_absorpt_correction_T_max 0.595 _exptl_absorpt_process_details 'Bruker SAINT (SADABS)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 159659 _diffrn_reflns_av_R_equivalents 0.0453 _diffrn_reflns_av_sigmaI/netI 0.0337 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 1.21 _diffrn_reflns_theta_max 31.00 _reflns_number_total 25846 _reflns_number_gt 20478 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. The top dozen difference-Fourier peaks are likely the result of anharmonic displacements of the Ce and Se atoms, since A) no restraints were used for the positions or displacement parameters of the Ce or Se atoms and B) the principle mean square atomic displacements do not indicate positional disorder. The relavent excerpts from the final SHELXL output listing are: Fourier peaks appended to .res file x y z Peak Distances to nearest atoms (including symmetry equivalents) Q1 0.9719 0.3429 0.5693 3.13 0.79 CE1 1.71 O1 2.47 SE3 2.71 H14 Q2 1.1906 0.3870 0.5356 3.12 0.74 CE2 2.43 SE4 2.56 O3 2.75 O1 Q3 1.0961 0.2237 0.5612 2.76 0.81 SE3 2.04 C13 2.47 H42 2.63 CE2 Q4 0.7436 0.5032 0.5944 2.69 0.75 CE4 2.26 O5 2.38 SE2 2.85 H12 Q5 0.9884 0.5564 0.5719 2.37 0.75 CE3 2.45 S1 2.48 O1 2.63 SE1 Q6 0.8358 0.6571 0.5676 2.06 0.81 SE7 2.24 C37 2.39 CE4 2.57 H20 Q7 0.7688 0.3295 0.5734 1.97 0.80 SE2 2.08 C7 2.69 CE1 2.84 H52A Q8 1.3289 0.4584 0.4996 1.95 0.76 SE4 2.44 H30 2.52 C19 2.65 H61A Q9 1.0871 0.7194 0.5207 1.89 0.79 SE6 1.55 C31 2.20 H32 2.23 C32 Q10 1.0769 0.5661 0.5657 1.72 0.78 CE3 2.53 O4 2.55 O1 2.57 SE6 Q11 1.0462 0.5114 0.5711 1.58 0.78 CE3 1.57 O1 2.69 SE5 2.98 S1 Q12 0.7548 0.5695 0.6885 1.51 0.83 SE8 2.33 C43 2.50 H64B 2.56 H2 Principal mean square atomic displacements U 0.0271 0.0183 0.0160 Ce1 0.0285 0.0183 0.0161 Ce2 0.0251 0.0171 0.0130 Ce3 0.0287 0.0228 0.0164 Ce4 0.0266 0.0243 0.0144 Se1 0.0320 0.0257 0.0201 Se2 0.0390 0.0280 0.0183 Se3 0.0329 0.0266 0.0196 Se4 0.0320 0.0245 0.0167 Se5 0.0342 0.0231 0.0159 Se6 0.0310 0.0222 0.0165 Se7 0.0477 0.0300 0.0172 Se8 ; _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^)+(0.0510P)^2^+31.0000P] 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 25846 _refine_ls_number_parameters 878 _refine_ls_number_restraints 1197 _refine_ls_R_factor_all 0.0570 _refine_ls_R_factor_gt 0.0396 _refine_ls_wR_factor_ref 0.1066 _refine_ls_wR_factor_gt 0.0977 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.004 _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 Ce1 Ce 0.927003(14) 0.350705(13) 0.575558(7) 0.02045(5) Uani 1 1 d . . . Ce2 Ce 1.153911(14) 0.365957(14) 0.542023(8) 0.02097(5) Uani 1 1 d . . . Ce3 Ce 1.032328(13) 0.555645(13) 0.568424(7) 0.01843(5) Uani 1 1 d . . . Ce4 Ce 0.757590(14) 0.543900(15) 0.588049(8) 0.02266(5) Uani 1 1 d . . . Se1 Se 0.91241(2) 0.49170(3) 0.641320(13) 0.02177(8) Uani 1 1 d . . . Se2 Se 0.73840(3) 0.36624(3) 0.571878(15) 0.02595(9) Uani 1 1 d . . . Se3 Se 1.04989(3) 0.21801(3) 0.567717(16) 0.02842(9) Uani 1 1 d . . . Se4 Se 1.32036(3) 0.41445(3) 0.504525(15) 0.02639(9) Uani 1 1 d . . . Se5 Se 1.18791(3) 0.49424(3) 0.614823(14) 0.02440(9) Uani 1 1 d . . . Se6 Se 1.12383(3) 0.68970(3) 0.521298(14) 0.02441(9) Uani 1 1 d . . . Se7 Se 0.87555(3) 0.67938(3) 0.559402(14) 0.02321(8) Uani 1 1 d . . . Se8 Se 0.76655(3) 0.61624(3) 0.681302(16) 0.03165(10) Uani 1 1 d . . . S1 S 1.11697(6) 0.50203(5) 0.47730(3) 0.01678(16) Uani 1 1 d . . . O1 O 1.03991(17) 0.41834(17) 0.56548(10) 0.0218(6) Uani 1 1 d U . . O2 O 0.8882(2) 0.2640(2) 0.64144(11) 0.0316(7) Uani 1 1 d U B . O3 O 1.2517(2) 0.2731(2) 0.58352(13) 0.0373(8) Uani 1 1 d U . . O4 O 1.05211(19) 0.65150(19) 0.63624(11) 0.0272(6) Uani 1 1 d U . . O5 O 0.61359(19) 0.5214(2) 0.60867(12) 0.0339(7) Uani 1 1 d U . . C1 C 0.9450(3) 0.4812(3) 0.70547(14) 0.0240(8) Uani 1 1 d U . . C2 C 0.8905(3) 0.4673(3) 0.74025(15) 0.0285(9) Uani 1 1 d U . . H2 H 0.8356 0.4628 0.7325 0.034 Uiso 1 1 calc R . . C3 C 0.9164(3) 0.4601(3) 0.78632(15) 0.0311(9) Uani 1 1 d U . . H3 H 0.8792 0.4502 0.8099 0.037 Uiso 1 1 calc R . . C4 C 0.9964(3) 0.4673(3) 0.79795(16) 0.0331(10) Uani 1 1 d U . . H4 H 1.0137 0.4624 0.8295 0.040 Uiso 1 1 calc R . . C5 C 1.0511(3) 0.4817(3) 0.76373(16) 0.0325(10) Uani 1 1 d U . . H5 H 1.1058 0.4867 0.7718 0.039 Uiso 1 1 calc R . . C6 C 1.0258(3) 0.4889(3) 0.71736(15) 0.0283(9) Uani 1 1 d U . . H6 H 1.0632 0.4990 0.6939 0.034 Uiso 1 1 calc R . . C7 C 0.6923(3) 0.3329(3) 0.62905(16) 0.0298(9) Uani 1 1 d U . . C8 C 0.6314(3) 0.2770(3) 0.62794(18) 0.0352(10) Uani 1 1 d U . . H8 H 0.6106 0.2583 0.5990 0.042 Uiso 1 1 calc R . . C9 C 0.6006(3) 0.2485(4) 0.6693(2) 0.0448(13) Uani 1 1 d U . . H9 H 0.5595 0.2097 0.6682 0.054 Uiso 1 1 calc R . . C10 C 0.6292(4) 0.2758(4) 0.7115(2) 0.0450(13) Uani 1 1 d U . . H10 H 0.6080 0.2557 0.7395 0.054 Uiso 1 1 calc R . . C11 C 0.6886(4) 0.3324(4) 0.71311(19) 0.0450(13) Uani 1 1 d U . . H11 H 0.7083 0.3516 0.7422 0.054 Uiso 1 1 calc R . . C12 C 0.7196(3) 0.3613(3) 0.67202(17) 0.0372(11) Uani 1 1 d U . . H12 H 0.7600 0.4010 0.6733 0.045 Uiso 1 1 calc R . . C13 C 1.0853(3) 0.2287(3) 0.63163(16) 0.0291(9) Uani 1 1 d U . . C14 C 1.0994(3) 0.3023(3) 0.65258(17) 0.0340(10) Uani 1 1 d U . . H14 H 1.0887 0.3499 0.6355 0.041 Uiso 1 1 calc R . . C15 C 1.1292(4) 0.3080(3) 0.69834(18) 0.0418(12) Uani 1 1 d U . . H15 H 1.1396 0.3589 0.7117 0.050 Uiso 1 1 calc R . . C16 C 1.1433(4) 0.2396(3) 0.72391(19) 0.0435(12) Uani 1 1 d U . . H16 H 1.1627 0.2430 0.7551 0.052 Uiso 1 1 calc R . . C17 C 1.1289(4) 0.1663(3) 0.7036(2) 0.0478(14) Uani 1 1 d U . . H17 H 1.1395 0.1191 0.7210 0.057 Uiso 1 1 calc R . . C18 C 1.0993(4) 0.1599(3) 0.65857(18) 0.0392(11) Uani 1 1 d U . . H18 H 1.0884 0.1086 0.6458 0.047 Uiso 1 1 calc R . . C19 C 1.3731(3) 0.3152(3) 0.49126(16) 0.0289(9) Uani 1 1 d U . . C20 C 1.3333(3) 0.2502(3) 0.47186(17) 0.0356(10) Uani 1 1 d U . . H20 H 1.2785 0.2548 0.4638 0.043 Uiso 1 1 calc R . . C21 C 1.3723(4) 0.1788(4) 0.4641(2) 0.0437(12) Uani 1 1 d U . . H21 H 1.3440 0.1351 0.4507 0.052 Uiso 1 1 calc R . . C22 C 1.4517(4) 0.1705(4) 0.4755(2) 0.0454(13) Uani 1 1 d U . . H22 H 1.4779 0.1211 0.4703 0.054 Uiso 1 1 calc R . . C23 C 1.4925(3) 0.2342(3) 0.4945(2) 0.0420(12) Uani 1 1 d U . . H23 H 1.5472 0.2286 0.5025 0.050 Uiso 1 1 calc R . . C24 C 1.4543(3) 0.3073(3) 0.5023(2) 0.0382(11) Uani 1 1 d U . . H24 H 1.4832 0.3513 0.5149 0.046 Uiso 1 1 calc R . . C25 C 1.2757(3) 0.5653(3) 0.60756(16) 0.0284(9) Uani 1 1 d U . . C26 C 1.3170(3) 0.5927(3) 0.64721(19) 0.0358(10) Uani 1 1 d U . . H26 H 1.3024 0.5750 0.6772 0.043 Uiso 1 1 calc R . . C27 C 1.3801(3) 0.6466(4) 0.6423(2) 0.0442(13) Uani 1 1 d U . . H27 H 1.4082 0.6656 0.6691 0.053 Uiso 1 1 calc R . . C28 C 1.4017(3) 0.6721(4) 0.5987(2) 0.0457(13) Uani 1 1 d U . . H28 H 1.4443 0.7087 0.5955 0.055 Uiso 1 1 calc R . . C29 C 1.3613(3) 0.6445(3) 0.5598(2) 0.0393(11) Uani 1 1 d U . . H29 H 1.3768 0.6613 0.5298 0.047 Uiso 1 1 calc R . . C30 C 1.2980(3) 0.5922(3) 0.56400(17) 0.0309(9) Uani 1 1 d U . . H30 H 1.2697 0.5745 0.5370 0.037 Uiso 1 1 calc R . . C31 C 1.1199(3) 0.8008(3) 0.53863(16) 0.0325(10) Uani 1 1 d U . . C32 C 1.0519(5) 0.8394(4) 0.5466(3) 0.0614(17) Uani 1 1 d U . . H32 H 1.0032 0.8110 0.5444 0.074 Uiso 1 1 calc R . . C33 C 1.0510(5) 0.9211(4) 0.5583(3) 0.0667(19) Uani 1 1 d U . . H33 H 1.0019 0.9474 0.5629 0.080 Uiso 1 1 calc R . . C34 C 1.1195(5) 0.9623(4) 0.5628(3) 0.071(2) Uani 1 1 d U . . H34 H 1.1192 1.0186 0.5671 0.085 Uiso 1 1 calc R . . C35 C 1.1912(6) 0.9200(5) 0.5610(4) 0.099(3) Uani 1 1 d U . . H35 H 1.2399 0.9450 0.5698 0.118 Uiso 1 1 calc R . . C36 C 1.1899(5) 0.8403(5) 0.5461(4) 0.081(2) Uani 1 1 d U . . H36 H 1.2385 0.8133 0.5411 0.098 Uiso 1 1 calc R . . C37 C 0.8533(3) 0.7890(3) 0.57733(17) 0.0336(10) Uani 1 1 d U . . C38 C 0.8333(3) 0.8067(3) 0.62219(19) 0.0406(12) Uani 1 1 d U . . H38 H 0.8310 0.7657 0.6450 0.049 Uiso 1 1 calc R . . C39 C 0.8163(4) 0.8859(4) 0.6338(2) 0.0559(16) Uani 1 1 d U . . H39 H 0.8033 0.8984 0.6649 0.067 Uiso 1 1 calc R . . C40 C 0.8181(5) 0.9459(4) 0.6016(3) 0.072(2) Uani 1 1 d U . . H40 H 0.8073 0.9995 0.6104 0.086 Uiso 1 1 calc R . . C41 C 0.8355(5) 0.9279(4) 0.5564(3) 0.0614(17) Uani 1 1 d U . . H41 H 0.8355 0.9690 0.5336 0.074 Uiso 1 1 calc R . . C42 C 0.8530(4) 0.8502(3) 0.5440(2) 0.0474(13) Uani 1 1 d U . . H42 H 0.8649 0.8382 0.5127 0.057 Uiso 1 1 calc R . . C43 C 0.6761(3) 0.6839(3) 0.68857(16) 0.0319(10) Uani 1 1 d U . . C44 C 0.6386(3) 0.6862(4) 0.73115(19) 0.0420(12) Uani 1 1 d U . . H44 H 0.6594 0.6562 0.7567 0.050 Uiso 1 1 calc R . . C45 C 0.5709(3) 0.7322(4) 0.7365(2) 0.0467(13) Uani 1 1 d U . . H45 H 0.5455 0.7326 0.7656 0.056 Uiso 1 1 calc R . . C46 C 0.5400(3) 0.7771(4) 0.7006(2) 0.0436(12) Uani 1 1 d U . . H46 H 0.4939 0.8086 0.7046 0.052 Uiso 1 1 calc R . . C47 C 0.5771(3) 0.7755(4) 0.6586(2) 0.0432(12) Uani 1 1 d U . . H47 H 0.5562 0.8061 0.6333 0.052 Uiso 1 1 calc R . . C48 C 0.6450(3) 0.7297(4) 0.65272(18) 0.0398(11) Uani 1 1 d U . . H48 H 0.6703 0.7299 0.6236 0.048 Uiso 1 1 calc R . . C49 C 0.9044(4) 0.2639(3) 0.69168(16) 0.0379(11) Uani 1 1 d U B . H49A H 0.8715 0.3047 0.7071 0.045 Uiso 1 1 calc R . . H49B H 0.9610 0.2759 0.6984 0.045 Uiso 1 1 calc R . . C50 C 0.8843(5) 0.1828(4) 0.7086(2) 0.0638(18) Uani 1 1 d U . . H50A H 0.8322 0.1824 0.7237 0.077 Uiso 1 1 calc R A 1 H50B H 0.9253 0.1626 0.7308 0.077 Uiso 1 1 calc R A 1 C51A C 0.8819(9) 0.1311(7) 0.6616(4) 0.0454(17) Uani 0.50 1 d PU B 1 H51A H 0.9356 0.1126 0.6534 0.055 Uiso 0.50 1 calc PR B 1 H51B H 0.8463 0.0844 0.6642 0.055 Uiso 0.50 1 calc PR B 1 C51B C 0.8230(8) 0.1537(7) 0.6731(4) 0.0454(17) Uani 0.50 1 d PU B 2 H51C H 0.8219 0.0945 0.6717 0.055 Uiso 0.50 1 calc PR B 2 H51D H 0.7694 0.1735 0.6804 0.055 Uiso 0.50 1 calc PR B 2 C52 C 0.8512(4) 0.1886(3) 0.62855(18) 0.0406(12) Uani 1 1 d U . . H52A H 0.7928 0.1924 0.6303 0.049 Uiso 1 1 calc R B 1 H52B H 0.8651 0.1733 0.5965 0.049 Uiso 1 1 calc R B 1 C53 C 1.2627(3) 0.1873(3) 0.5778(2) 0.0444(12) Uani 1 1 d U . . H53A H 1.2536 0.1716 0.5449 0.053 Uiso 1 1 calc R . . H53B H 1.2257 0.1572 0.5974 0.053 Uiso 1 1 calc R . . C54 C 1.3474(4) 0.1716(5) 0.5929(3) 0.0589(17) Uani 1 1 d U . . H54A H 1.3847 0.1837 0.5678 0.071 Uiso 1 1 calc R . . H54B H 1.3550 0.1156 0.6033 0.071 Uiso 1 1 calc R . . C55 C 1.3564(5) 0.2300(5) 0.6329(2) 0.0670(19) Uani 1 1 d U . . H55A H 1.3350 0.2070 0.6617 0.080 Uiso 1 1 calc R . . H55B H 1.4129 0.2438 0.6386 0.080 Uiso 1 1 calc R . . C56 C 1.3095(3) 0.3028(4) 0.6179(2) 0.0487(14) Uani 1 1 d U . . H56A H 1.2825 0.3271 0.6446 0.058 Uiso 1 1 calc R . . H56B H 1.3445 0.3433 0.6039 0.058 Uiso 1 1 calc R . . C57 C 0.9962(3) 0.6819(3) 0.66884(15) 0.0292(9) Uani 1 1 d U . . H57A H 0.9993 0.6513 0.6983 0.035 Uiso 1 1 calc R . . H57B H 0.9414 0.6785 0.6559 0.035 Uiso 1 1 calc R . . C58 C 1.0202(3) 0.7681(3) 0.6767(2) 0.0379(11) Uani 1 1 d U . . H58A H 1.0074 0.7857 0.7085 0.045 Uiso 1 1 calc R . . H58B H 0.9930 0.8038 0.6539 0.045 Uiso 1 1 calc R . . C59 C 1.1096(3) 0.7682(3) 0.66979(18) 0.0378(11) Uani 1 1 d U . . H59A H 1.1385 0.7781 0.6996 0.045 Uiso 1 1 calc R . . H59B H 1.1246 0.8099 0.6472 0.045 Uiso 1 1 calc R . . C60 C 1.1281(3) 0.6848(3) 0.65124(17) 0.0315(9) Uani 1 1 d U . . H60A H 1.1646 0.6881 0.6248 0.038 Uiso 1 1 calc R . . H60B H 1.1531 0.6513 0.6759 0.038 Uiso 1 1 calc R . . C61 C 0.5522(3) 0.4951(4) 0.5760(2) 0.0428(12) Uani 1 1 d U . . H61A H 0.5746 0.4580 0.5529 0.051 Uiso 1 1 calc R . . H61B H 0.5290 0.5416 0.5592 0.051 Uiso 1 1 calc R . . C62 C 0.4896(4) 0.4533(4) 0.6037(2) 0.0477(13) Uani 1 1 d U . . H62A H 0.4370 0.4783 0.5981 0.057 Uiso 1 1 calc R . . H62B H 0.4861 0.3960 0.5951 0.057 Uiso 1 1 calc R . . C63 C 0.5158(3) 0.4625(4) 0.6537(2) 0.0465(13) Uani 1 1 d U . . H63A H 0.4704 0.4764 0.6733 0.056 Uiso 1 1 calc R . . H63B H 0.5404 0.4126 0.6656 0.056 Uiso 1 1 calc R . . C64 C 0.5751(3) 0.5290(4) 0.65331(19) 0.0426(12) Uani 1 1 d U . . H64A H 0.5485 0.5815 0.6559 0.051 Uiso 1 1 calc R . . H64B H 0.6141 0.5232 0.6793 0.051 Uiso 1 1 calc R . . O6 O 0.7291(4) 0.4183(4) 0.8191(2) 0.0899(18) Uani 1 1 d U . . C65 C 0.6726(7) 0.3759(7) 0.8431(4) 0.101(3) Uani 1 1 d U . . H65A H 0.6968 0.3523 0.8716 0.121 Uiso 1 1 calc R . . H65B H 0.6511 0.3320 0.8235 0.121 Uiso 1 1 calc R . . C66 C 0.6031(7) 0.4365(7) 0.8563(4) 0.106(3) Uani 1 1 d U . . H66A H 0.5507 0.4097 0.8569 0.128 Uiso 1 1 calc R . . H66B H 0.6139 0.4634 0.8865 0.128 Uiso 1 1 calc R . . C67 C 0.6094(6) 0.4946(6) 0.8149(3) 0.087(2) Uani 1 1 d U . . H67A H 0.5826 0.4734 0.7866 0.105 Uiso 1 1 calc R . . H67B H 0.5879 0.5481 0.8222 0.105 Uiso 1 1 calc R . . C68 C 0.6967(5) 0.4960(6) 0.8107(4) 0.081(2) Uani 1 1 d U . . H68A H 0.7104 0.5139 0.7791 0.098 Uiso 1 1 calc R . . H68B H 0.7199 0.5344 0.8334 0.098 Uiso 1 1 calc R . . O7 O 0.3070(7) 0.5665(7) 0.7760(4) 0.162(3) Uani 1 1 d U . . C69 C 0.3951(7) 0.5469(8) 0.7684(5) 0.112(3) Uani 1 1 d U . . H69A H 0.4132 0.5684 0.7384 0.135 Uiso 1 1 calc R . . H69B H 0.4292 0.5684 0.7939 0.135 Uiso 1 1 calc R . . C70 C 0.3949(7) 0.4666(8) 0.7684(5) 0.113(3) Uani 1 1 d U . . H70A H 0.4036 0.4465 0.8005 0.136 Uiso 1 1 calc R . . H70B H 0.4384 0.4464 0.7491 0.136 Uiso 1 1 calc R . . C71 C 0.3160(8) 0.4364(8) 0.7492(5) 0.124(3) Uani 1 1 d U . . H71A H 0.3138 0.4376 0.7148 0.149 Uiso 1 1 calc R . . H71B H 0.3044 0.3816 0.7601 0.149 Uiso 1 1 calc R . . C72 C 0.2619(5) 0.4958(5) 0.7693(4) 0.079(2) Uani 1 1 d U . . H72A H 0.2161 0.5058 0.7479 0.095 Uiso 1 1 calc R . . H72B H 0.2417 0.4763 0.7993 0.095 Uiso 1 1 calc R . . O8 O 0.5683(7) 0.0363(7) 0.5277(5) 0.164(3) Uani 1 1 d U . . C73 C 0.5633(9) 0.0590(9) 0.5751(6) 0.143(4) Uani 1 1 d U . . H73A H 0.5389 0.0162 0.5937 0.172 Uiso 1 1 calc R . . H73B H 0.5320 0.1087 0.5784 0.172 Uiso 1 1 calc R . . C74 C 0.6545(9) 0.0730(8) 0.5909(5) 0.136(4) Uani 1 1 d U . . H74A H 0.6598 0.1125 0.6164 0.163 Uiso 1 1 calc R . . H74B H 0.6810 0.0224 0.6002 0.163 Uiso 1 1 calc R . . C75 C 0.6859(8) 0.1053(8) 0.5454(5) 0.118(3) Uani 1 1 d U . . H75A H 0.6766 0.1636 0.5425 0.142 Uiso 1 1 calc R . . H75B H 0.7433 0.0943 0.5426 0.142 Uiso 1 1 calc R . . C76 C 0.6389(7) 0.0606(8) 0.5106(5) 0.122(3) Uani 1 1 d U . . H76A H 0.6290 0.0948 0.4830 0.146 Uiso 1 1 calc R . . H76B H 0.6693 0.0132 0.5006 0.146 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 Ce1 0.02665(11) 0.01834(10) 0.01627(9) 0.00005(7) -0.00129(8) -0.00088(8) Ce2 0.02456(11) 0.02018(10) 0.01799(10) -0.00091(8) -0.00324(8) 0.00421(8) Ce3 0.02379(11) 0.01650(10) 0.01484(9) -0.00201(7) -0.00277(7) 0.00072(8) Ce4 0.02315(11) 0.02669(12) 0.01808(10) -0.00404(8) -0.00076(8) 0.00114(9) Se1 0.0259(2) 0.02389(19) 0.01538(16) -0.00273(14) -0.00138(14) 0.00030(15) Se2 0.0281(2) 0.0284(2) 0.02138(19) -0.00298(16) 0.00059(15) -0.00340(17) Se3 0.0374(2) 0.01905(19) 0.0287(2) 0.00032(16) -0.00215(17) 0.00366(17) Se4 0.0248(2) 0.0311(2) 0.02299(19) -0.00178(16) -0.00371(15) 0.00217(17) Se5 0.0272(2) 0.0250(2) 0.02069(18) -0.00241(15) -0.00576(15) 0.00111(16) Se6 0.0324(2) 0.0233(2) 0.01744(17) -0.00261(14) -0.00096(15) -0.00435(16) Se7 0.0266(2) 0.02254(19) 0.02022(18) -0.00412(15) -0.00399(15) 0.00209(15) Se8 0.0324(2) 0.0408(3) 0.0216(2) -0.01009(18) -0.00124(17) 0.00581(19) S1 0.0208(4) 0.0166(4) 0.0129(4) -0.0012(3) -0.0018(3) 0.0018(3) O1 0.0252(14) 0.0192(13) 0.0208(13) -0.0015(10) -0.0032(11) 0.0024(11) O2 0.0423(18) 0.0285(16) 0.0238(15) 0.0060(12) -0.0016(13) -0.0107(14) O3 0.0348(18) 0.0390(19) 0.0379(18) 0.0098(15) -0.0043(14) 0.0111(15) O4 0.0288(15) 0.0282(15) 0.0243(14) -0.0091(12) -0.0023(12) 0.0007(12) O5 0.0256(16) 0.044(2) 0.0318(17) -0.0055(14) 0.0024(13) -0.0029(14) C1 0.033(2) 0.0220(19) 0.0173(17) -0.0014(14) -0.0012(15) -0.0010(16) C2 0.038(2) 0.025(2) 0.0226(19) 0.0004(16) -0.0009(16) -0.0025(17) C3 0.046(3) 0.026(2) 0.0209(18) 0.0001(16) 0.0030(17) 0.0007(19) C4 0.052(3) 0.027(2) 0.0195(18) -0.0018(16) -0.0094(18) 0.002(2) C5 0.039(2) 0.032(2) 0.026(2) 0.0011(17) -0.0116(18) -0.0012(19) C6 0.035(2) 0.028(2) 0.0216(18) 0.0010(16) -0.0060(16) -0.0019(17) C7 0.031(2) 0.030(2) 0.029(2) -0.0027(17) 0.0040(17) -0.0022(18) C8 0.032(2) 0.038(3) 0.036(2) -0.003(2) 0.0050(19) -0.0055(19) C9 0.037(3) 0.046(3) 0.052(3) 0.007(2) 0.012(2) -0.005(2) C10 0.044(3) 0.053(3) 0.039(3) 0.009(2) 0.015(2) 0.002(2) C11 0.051(3) 0.057(3) 0.028(2) 0.000(2) 0.009(2) -0.001(3) C12 0.041(3) 0.043(3) 0.028(2) -0.003(2) 0.0054(19) -0.007(2) C13 0.035(2) 0.026(2) 0.026(2) 0.0045(16) -0.0012(17) 0.0034(17) C14 0.048(3) 0.024(2) 0.030(2) 0.0065(17) -0.0025(19) 0.0070(19) C15 0.062(3) 0.032(2) 0.031(2) 0.0004(19) -0.007(2) 0.007(2) C16 0.062(3) 0.038(3) 0.030(2) 0.010(2) -0.009(2) 0.006(2) C17 0.073(4) 0.033(3) 0.037(3) 0.017(2) -0.006(3) 0.010(3) C18 0.059(3) 0.024(2) 0.034(2) 0.0080(18) -0.003(2) 0.002(2) C19 0.030(2) 0.031(2) 0.026(2) 0.0043(17) 0.0026(16) 0.0045(17) C20 0.037(2) 0.039(3) 0.030(2) -0.0035(19) -0.0064(19) 0.007(2) C21 0.049(3) 0.040(3) 0.042(3) -0.006(2) -0.003(2) 0.009(2) C22 0.046(3) 0.041(3) 0.050(3) 0.004(2) 0.008(2) 0.013(2) C23 0.029(2) 0.042(3) 0.055(3) 0.009(2) 0.005(2) 0.011(2) C24 0.030(2) 0.038(3) 0.047(3) 0.007(2) -0.002(2) 0.002(2) C25 0.028(2) 0.027(2) 0.030(2) -0.0055(17) -0.0060(16) 0.0014(16) C26 0.032(2) 0.038(3) 0.038(2) -0.010(2) -0.0098(19) 0.0006(19) C27 0.032(2) 0.047(3) 0.053(3) -0.017(2) -0.011(2) -0.003(2) C28 0.030(2) 0.041(3) 0.066(3) -0.007(3) -0.004(2) -0.008(2) C29 0.034(2) 0.037(3) 0.047(3) -0.004(2) 0.002(2) -0.004(2) C30 0.029(2) 0.030(2) 0.034(2) -0.0043(18) -0.0033(17) 0.0015(17) C31 0.047(3) 0.024(2) 0.026(2) -0.0024(17) 0.0011(19) -0.0067(19) C32 0.059(4) 0.041(3) 0.083(4) -0.017(3) -0.004(3) 0.001(3) C33 0.074(4) 0.046(3) 0.080(5) -0.024(3) -0.001(4) 0.009(3) C34 0.089(5) 0.034(3) 0.090(5) -0.019(3) 0.015(4) -0.012(3) C35 0.082(5) 0.055(4) 0.160(7) -0.035(5) 0.010(5) -0.026(4) C36 0.066(4) 0.048(4) 0.131(6) -0.023(4) 0.014(4) -0.009(3) C37 0.040(2) 0.027(2) 0.034(2) -0.0125(18) -0.0080(19) 0.0064(19) C38 0.049(3) 0.037(3) 0.036(2) -0.012(2) -0.009(2) 0.011(2) C39 0.076(4) 0.046(3) 0.045(3) -0.026(2) -0.018(3) 0.023(3) C40 0.105(5) 0.039(3) 0.071(4) -0.023(3) -0.018(4) 0.021(3) C41 0.086(5) 0.031(3) 0.066(4) -0.004(3) -0.007(3) 0.009(3) C42 0.063(4) 0.030(3) 0.048(3) -0.005(2) -0.007(3) 0.005(2) C43 0.030(2) 0.037(2) 0.028(2) -0.0098(18) -0.0021(17) 0.0009(19) C44 0.042(3) 0.053(3) 0.031(2) -0.005(2) 0.005(2) 0.007(2) C45 0.041(3) 0.059(3) 0.040(3) -0.008(2) 0.012(2) 0.007(3) C46 0.033(3) 0.046(3) 0.052(3) -0.005(2) 0.002(2) 0.001(2) C47 0.035(3) 0.047(3) 0.047(3) -0.003(2) -0.007(2) 0.002(2) C48 0.039(3) 0.049(3) 0.031(2) -0.005(2) -0.0027(19) 0.004(2) C49 0.055(3) 0.037(3) 0.022(2) 0.0029(18) -0.001(2) -0.006(2) C50 0.109(5) 0.045(3) 0.036(3) 0.008(2) -0.016(3) -0.019(3) C51A 0.066(4) 0.033(3) 0.037(3) 0.007(3) -0.010(3) -0.012(3) C51B 0.066(4) 0.033(3) 0.037(3) 0.007(3) -0.010(3) -0.012(3) C52 0.053(3) 0.038(3) 0.031(2) 0.001(2) -0.001(2) -0.019(2) C53 0.043(3) 0.039(3) 0.052(3) 0.014(2) 0.007(2) 0.013(2) C54 0.051(3) 0.065(4) 0.061(4) 0.018(3) 0.002(3) 0.025(3) C55 0.063(4) 0.090(5) 0.047(3) 0.012(3) -0.016(3) 0.035(4) C56 0.037(3) 0.065(4) 0.044(3) 0.010(3) -0.013(2) 0.007(3) C57 0.035(2) 0.029(2) 0.0230(19) -0.0080(16) -0.0011(16) 0.0026(18) C58 0.041(3) 0.030(2) 0.043(3) -0.012(2) 0.000(2) 0.002(2) C59 0.044(3) 0.035(2) 0.035(2) -0.013(2) -0.002(2) -0.004(2) C60 0.032(2) 0.034(2) 0.029(2) -0.0113(18) -0.0041(17) -0.0037(18) C61 0.028(2) 0.060(3) 0.040(3) -0.001(2) -0.002(2) -0.002(2) C62 0.038(3) 0.054(3) 0.052(3) 0.000(3) -0.003(2) -0.009(2) C63 0.036(3) 0.057(3) 0.047(3) 0.003(3) 0.011(2) 0.001(2) C64 0.037(3) 0.056(3) 0.036(2) -0.010(2) 0.007(2) -0.001(2) O6 0.092(4) 0.089(4) 0.088(4) 0.011(3) 0.000(3) -0.020(3) C65 0.121(6) 0.099(6) 0.084(5) -0.001(5) 0.026(5) -0.037(5) C66 0.114(6) 0.107(6) 0.100(6) -0.034(5) 0.043(5) -0.057(5) C67 0.078(5) 0.097(5) 0.087(5) -0.031(4) 0.014(4) -0.026(4) C68 0.079(5) 0.076(5) 0.089(5) -0.018(4) 0.014(4) -0.008(4) O7 0.137(6) 0.162(6) 0.188(7) -0.029(6) -0.002(6) -0.005(5) C69 0.097(5) 0.110(6) 0.129(7) 0.001(6) -0.009(6) 0.003(5) C70 0.102(6) 0.106(6) 0.131(7) -0.014(6) -0.011(6) -0.006(5) C71 0.134(7) 0.099(6) 0.138(7) 0.006(6) -0.033(6) -0.003(5) C72 0.055(4) 0.074(5) 0.107(6) -0.006(4) -0.008(4) -0.010(4) O8 0.152(6) 0.143(6) 0.196(7) 0.018(6) -0.008(6) 0.010(6) C73 0.141(7) 0.116(7) 0.173(8) -0.003(7) 0.008(7) 0.018(6) C74 0.147(7) 0.116(7) 0.144(7) 0.016(6) -0.004(6) 0.061(6) C75 0.113(6) 0.108(7) 0.132(7) -0.003(6) -0.017(6) 0.022(5) C76 0.078(5) 0.131(7) 0.155(7) 0.000(6) -0.031(5) 0.019(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 Ce1 O1 2.239(3) . ? Ce1 O2 2.487(3) . ? Ce1 Se6 2.9746(5) 3_766 ? Ce1 S1 2.9789(9) 3_766 ? Ce1 Se1 3.0369(5) . ? Ce1 Se3 3.0480(5) . ? Ce1 Se2 3.1903(5) . ? Ce2 O1 2.232(3) . ? Ce2 O3 2.543(3) . ? Ce2 S1 2.9965(9) . ? Ce2 Se5 3.0434(5) . ? Ce2 Se7 3.0453(5) 3_766 ? Ce2 Se3 3.1313(5) . ? Ce2 Se4 3.1378(5) . ? Ce3 O1 2.301(3) . ? Ce3 O4 2.542(3) . ? Ce3 S1 2.9736(9) 3_766 ? Ce3 Se6 3.0569(5) . ? Ce3 Se5 3.0909(5) . ? Ce3 Se1 3.1365(5) . ? Ce3 S1 3.1461(9) . ? Ce3 Se7 3.3623(5) . ? Ce4 O5 2.542(3) . ? Ce4 Se8 2.9445(5) . ? Ce4 S1 2.9652(10) 3_766 ? Ce4 Se2 3.0230(5) . ? Ce4 Se4 3.0240(5) 3_766 ? Ce4 Se1 3.1204(5) . ? Ce4 Se7 3.1379(5) . ? Se1 C1 1.922(4) . ? Se2 C7 1.919(5) . ? Se3 C13 1.929(5) . ? Se4 C19 1.925(5) . ? Se4 Ce4 3.0240(5) 3_766 ? Se5 C25 1.913(5) . ? Se6 C31 1.924(5) . ? Se6 Ce1 2.9746(5) 3_766 ? Se7 C37 1.943(5) . ? Se7 Ce2 3.0453(5) 3_766 ? Se8 C43 1.915(5) . ? S1 Ce4 2.9652(10) 3_766 ? S1 Ce3 2.9736(9) 3_766 ? S1 Ce1 2.9789(9) 3_766 ? O2 C52 1.450(6) . ? O2 C49 1.465(5) . ? O3 C53 1.455(7) . ? O3 C56 1.458(7) . ? O4 C57 1.439(5) . ? O4 C60 1.454(5) . ? O5 C61 1.450(6) . ? O5 C64 1.459(6) . ? C1 C2 1.395(6) . ? C1 C6 1.402(6) . ? C2 C3 1.392(6) . ? C2 H2 0.9500 . ? C3 C4 1.386(7) . ? C3 H3 0.9500 . ? C4 C5 1.386(7) . ? C4 H4 0.9500 . ? C5 C6 1.397(6) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.389(7) . ? C7 C12 1.393(7) . ? C8 C9 1.393(7) . ? C8 H8 0.9500 . ? C9 C10 1.375(9) . ? C9 H9 0.9500 . ? C10 C11 1.379(9) . ? C10 H10 0.9500 . ? C11 C12 1.392(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.389(7) . ? C13 C18 1.404(6) . ? C14 C15 1.401(7) . ? C14 H14 0.9500 . ? C15 C16 1.377(7) . ? C15 H15 0.9500 . ? C16 C17 1.376(8) . ? C16 H16 0.9500 . ? C17 C18 1.382(8) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.388(7) . ? C19 C24 1.404(7) . ? C20 C21 1.384(7) . ? C20 H20 0.9500 . ? C21 C22 1.377(8) . ? C21 H21 0.9500 . ? C22 C23 1.375(9) . ? C22 H22 0.9500 . ? C23 C24 1.403(8) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.392(7) . ? C25 C26 1.400(6) . ? C26 C27 1.405(8) . ? C26 H26 0.9500 . ? C27 C28 1.384(9) . ? C27 H27 0.9500 . ? C28 C29 1.376(8) . ? C28 H28 0.9500 . ? C29 C30 1.387(7) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.340(9) . ? C31 C36 1.365(10) . ? C32 C33 1.407(9) . ? C32 H32 0.9500 . ? C33 C34 1.348(11) . ? C33 H33 0.9500 . ? C34 C35 1.403(13) . ? C34 H34 0.9500 . ? C35 C36 1.400(11) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.375(7) . ? C37 C42 1.404(8) . ? C38 C39 1.396(8) . ? C38 H38 0.9500 . ? C39 C40 1.367(11) . ? C39 H39 0.9500 . ? C40 C41 1.375(11) . ? C40 H40 0.9500 . ? C41 C42 1.380(8) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.378(7) . ? C43 C44 1.393(7) . ? C44 C45 1.388(8) . ? C44 H44 0.9500 . ? C45 C46 1.370(9) . ? C45 H45 0.9500 . ? C46 C47 1.374(8) . ? C46 H46 0.9500 . ? C47 C48 1.392(8) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.482(8) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51B 1.515(13) . ? C50 C51A 1.603(13) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51A C52 1.441(12) . ? C51A H51A 0.9900 . ? C51A H51B 0.9900 . ? C51B C52 1.498(13) . ? C51B H51C 0.9900 . ? C51B H51D 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.505(8) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.516(11) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.510(9) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.514(7) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C59 1.526(8) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.529(7) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.511(8) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.503(9) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.494(8) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? O6 C65 1.385(11) . ? O6 C68 1.427(11) . ? C65 C66 1.603(16) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.542(15) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.480(12) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? O7 C72 1.418(13) . ? O7 C69 1.541(15) . ? C69 C70 1.344(15) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C71 1.515(16) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.476(16) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? O8 C76 1.361(16) . ? O8 C73 1.421(18) . ? C73 C74 1.61(2) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C75 1.522(18) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.468(17) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ce1 O2 129.30(11) . . ? O1 Ce1 Se6 102.72(7) . 3_766 ? O2 Ce1 Se6 120.44(8) . 3_766 ? O1 Ce1 S1 73.65(7) . 3_766 ? O2 Ce1 S1 143.56(9) . 3_766 ? Se6 Ce1 S1 69.296(19) 3_766 3_766 ? O1 Ce1 Se1 76.73(7) . . ? O2 Ce1 Se1 87.18(8) . . ? Se6 Ce1 Se1 137.269(14) 3_766 . ? S1 Ce1 Se1 69.742(19) 3_766 . ? O1 Ce1 Se3 77.08(7) . . ? O2 Ce1 Se3 79.85(9) . . ? Se6 Ce1 Se3 86.933(14) 3_766 . ? S1 Ce1 Se3 136.49(2) 3_766 . ? Se1 Ce1 Se3 132.577(14) . . ? O1 Ce1 Se2 143.57(7) . . ? O2 Ce1 Se2 78.01(8) . . ? Se6 Ce1 Se2 73.897(13) 3_766 . ? S1 Ce1 Se2 71.33(2) 3_766 . ? Se1 Ce1 Se2 82.063(13) . . ? Se3 Ce1 Se2 137.376(15) . . ? O1 Ce2 O3 130.65(11) . . ? O1 Ce2 S1 73.88(8) . . ? O3 Ce2 S1 151.48(9) . . ? O1 Ce2 Se5 70.40(7) . . ? O3 Ce2 Se5 89.86(9) . . ? S1 Ce2 Se5 85.75(2) . . ? O1 Ce2 Se7 105.41(7) . 3_766 ? O3 Ce2 Se7 112.79(9) . 3_766 ? S1 Ce2 Se7 64.302(19) . 3_766 ? Se5 Ce2 Se7 149.221(14) . 3_766 ? O1 Ce2 Se3 75.36(8) . . ? O3 Ce2 Se3 76.55(9) . . ? S1 Ce2 Se3 129.59(2) . . ? Se5 Ce2 Se3 119.442(14) . . ? Se7 Ce2 Se3 87.148(13) 3_766 . ? O1 Ce2 Se4 141.88(8) . . ? O3 Ce2 Se4 75.15(9) . . ? S1 Ce2 Se4 76.37(2) . . ? Se5 Ce2 Se4 84.222(13) . . ? Se7 Ce2 Se4 82.034(13) 3_766 . ? Se3 Ce2 Se4 142.764(14) . . ? O1 Ce3 O4 130.62(10) . . ? O1 Ce3 S1 72.99(7) . 3_766 ? O4 Ce3 S1 129.69(7) . 3_766 ? O1 Ce3 Se6 133.33(8) . . ? O4 Ce3 Se6 79.63(8) . . ? S1 Ce3 Se6 118.19(2) 3_766 . ? O1 Ce3 Se5 68.72(7) . . ? O4 Ce3 Se5 77.48(7) . . ? S1 Ce3 Se5 141.67(2) 3_766 . ? Se6 Ce3 Se5 90.174(14) . . ? O1 Ce3 Se1 73.85(7) . . ? O4 Ce3 Se1 77.06(8) . . ? S1 Ce3 Se1 68.46(2) 3_766 . ? Se6 Ce3 Se1 152.512(13) . . ? Se5 Ce3 Se1 98.740(13) . . ? O1 Ce3 S1 70.02(7) . . ? O4 Ce3 S1 140.00(8) . . ? S1 Ce3 S1 86.26(3) 3_766 . ? Se6 Ce3 S1 66.12(2) . . ? Se5 Ce3 S1 82.426(19) . . ? Se1 Ce3 S1 140.63(2) . . ? O1 Ce3 Se7 130.95(7) . . ? O4 Ce3 Se7 76.10(7) . . ? S1 Ce3 Se7 60.626(19) 3_766 . ? Se6 Ce3 Se7 85.345(13) . . ? Se5 Ce3 Se7 153.577(12) . . ? Se1 Ce3 Se7 75.111(12) . . ? S1 Ce3 Se7 118.851(19) . . ? O5 Ce4 Se8 82.91(8) . . ? O5 Ce4 S1 144.07(8) . 3_766 ? Se8 Ce4 S1 131.51(2) . 3_766 ? O5 Ce4 Se2 77.93(8) . . ? Se8 Ce4 Se2 123.159(16) . . ? S1 Ce4 Se2 73.93(2) 3_766 . ? O5 Ce4 Se4 80.92(8) . 3_766 ? Se8 Ce4 Se4 136.078(16) . 3_766 ? S1 Ce4 Se4 78.60(2) 3_766 3_766 ? Se2 Ce4 Se4 92.748(14) . 3_766 ? O5 Ce4 Se1 129.54(8) . . ? Se8 Ce4 Se1 69.080(13) . . ? S1 Ce4 Se1 68.783(19) 3_766 . ? Se2 Ce4 Se1 83.456(13) . . ? Se4 Ce4 Se1 146.962(14) 3_766 . ? O5 Ce4 Se7 141.59(9) . . ? Se8 Ce4 Se7 85.637(14) . . ? S1 Ce4 Se7 63.51(2) 3_766 . ? Se2 Ce4 Se7 137.320(14) . . ? Se4 Ce4 Se7 82.369(13) 3_766 . ? Se1 Ce4 Se7 78.630(13) . . ? C1 Se1 Ce1 120.17(13) . . ? C1 Se1 Ce4 135.59(14) . . ? Ce1 Se1 Ce4 89.440(12) . . ? C1 Se1 Ce3 119.96(14) . . ? Ce1 Se1 Ce3 77.559(11) . . ? Ce4 Se1 Ce3 96.962(13) . . ? C7 Se2 Ce4 101.38(14) . . ? C7 Se2 Ce1 111.81(15) . . ? Ce4 Se2 Ce1 88.389(13) . . ? C13 Se3 Ce1 93.30(14) . . ? C13 Se3 Ce2 89.40(14) . . ? Ce1 Se3 Ce2 80.103(13) . . ? C19 Se4 Ce4 102.53(14) . 3_766 ? C19 Se4 Ce2 105.48(14) . . ? Ce4 Se4 Ce2 89.367(13) 3_766 . ? C25 Se5 Ce2 119.73(14) . . ? C25 Se5 Ce3 113.42(14) . . ? Ce2 Se5 Ce3 78.033(11) . . ? C31 Se6 Ce1 116.81(15) . 3_766 ? C31 Se6 Ce3 124.86(15) . . ? Ce1 Se6 Ce3 96.434(13) 3_766 . ? C37 Se7 Ce2 117.47(15) . 3_766 ? C37 Se7 Ce4 118.93(17) . . ? Ce2 Se7 Ce4 88.982(12) 3_766 . ? C37 Se7 Ce3 135.74(15) . . ? Ce2 Se7 Ce3 91.765(12) 3_766 . ? Ce4 Se7 Ce3 92.160(13) . . ? C43 Se8 Ce4 108.57(14) . . ? Ce4 S1 Ce3 104.16(3) 3_766 3_766 ? Ce4 S1 Ce1 93.60(3) 3_766 3_766 ? Ce3 S1 Ce1 81.04(2) 3_766 3_766 ? Ce4 S1 Ce2 93.26(3) 3_766 . ? Ce3 S1 Ce2 100.96(3) 3_766 . ? Ce1 S1 Ce2 172.15(3) 3_766 . ? Ce4 S1 Ce3 161.32(3) 3_766 . ? Ce3 S1 Ce3 93.74(3) 3_766 . ? Ce1 S1 Ce3 94.47(3) 3_766 . ? Ce2 S1 Ce3 77.87(2) . . ? Ce2 O1 Ce1 125.60(13) . . ? Ce2 O1 Ce3 116.86(13) . . ? Ce1 O1 Ce3 116.80(12) . . ? C52 O2 C49 108.7(4) . . ? C52 O2 Ce1 115.5(3) . . ? C49 O2 Ce1 135.0(3) . . ? C53 O3 C56 109.1(4) . . ? C53 O3 Ce2 129.1(3) . . ? C56 O3 Ce2 121.7(3) . . ? C57 O4 C60 105.0(3) . . ? C57 O4 Ce3 130.3(3) . . ? C60 O4 Ce3 124.6(3) . . ? C61 O5 C64 105.8(4) . . ? C61 O5 Ce4 124.3(3) . . ? C64 O5 Ce4 129.8(3) . . ? C2 C1 C6 119.5(4) . . ? C2 C1 Se1 121.8(3) . . ? C6 C1 Se1 118.7(3) . . ? C3 C2 C1 120.1(5) . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C4 C3 C2 120.3(5) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C5 C4 C3 120.2(4) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C4 C5 C6 120.0(5) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 119.9(4) . . ? C5 C6 H6 120.1 . . ? C1 C6 H6 120.1 . . ? C8 C7 C12 118.6(5) . . ? C8 C7 Se2 119.3(4) . . ? C12 C7 Se2 122.0(4) . . ? C7 C8 C9 120.1(5) . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C10 C9 C8 120.8(5) . . ? C10 C9 H9 119.6 . . ? C8 C9 H9 119.6 . . ? C9 C10 C11 119.7(5) . . ? C9 C10 H10 120.1 . . ? C11 C10 H10 120.1 . . ? C10 C11 C12 119.9(5) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C11 C12 C7 120.9(5) . . ? C11 C12 H12 119.6 . . ? C7 C12 H12 119.6 . . ? C14 C13 C18 117.5(4) . . ? C14 C13 Se3 122.8(3) . . ? C18 C13 Se3 119.7(4) . . ? C13 C14 C15 121.4(4) . . ? C13 C14 H14 119.3 . . ? C15 C14 H14 119.3 . . ? C16 C15 C14 120.0(5) . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C17 C16 C15 119.1(5) . . ? C17 C16 H16 120.5 . . ? C15 C16 H16 120.5 . . ? C16 C17 C18 121.6(5) . . ? C16 C17 H17 119.2 . . ? C18 C17 H17 119.2 . . ? C17 C18 C13 120.4(5) . . ? C17 C18 H18 119.8 . . ? C13 C18 H18 119.8 . . ? C20 C19 C24 118.5(5) . . ? C20 C19 Se4 122.2(4) . . ? C24 C19 Se4 119.3(4) . . ? C21 C20 C19 120.9(5) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C22 C21 C20 120.8(6) . . ? C22 C21 H21 119.6 . . ? C20 C21 H21 119.6 . . ? C23 C22 C21 119.4(5) . . ? C23 C22 H22 120.3 . . ? C21 C22 H22 120.3 . . ? C22 C23 C24 120.7(5) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? C23 C24 C19 119.7(5) . . ? C23 C24 H24 120.1 . . ? C19 C24 H24 120.1 . . ? C30 C25 C26 119.2(5) . . ? C30 C25 Se5 121.7(3) . . ? C26 C25 Se5 119.0(4) . . ? C25 C26 C27 119.5(5) . . ? C25 C26 H26 120.2 . . ? C27 C26 H26 120.2 . . ? C28 C27 C26 120.3(5) . . ? C28 C27 H27 119.9 . . ? C26 C27 H27 119.9 . . ? C29 C28 C27 120.0(5) . . ? C29 C28 H28 120.0 . . ? C27 C28 H28 120.0 . . ? C28 C29 C30 120.5(6) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C29 C30 C25 120.5(5) . . ? C29 C30 H30 119.8 . . ? C25 C30 H30 119.8 . . ? C32 C31 C36 118.6(6) . . ? C32 C31 Se6 123.0(4) . . ? C36 C31 Se6 118.2(5) . . ? C31 C32 C33 121.5(7) . . ? C31 C32 H32 119.2 . . ? C33 C32 H32 119.2 . . ? C34 C33 C32 120.4(7) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? C33 C34 C35 118.4(7) . . ? C33 C34 H34 120.8 . . ? C35 C34 H34 120.8 . . ? C36 C35 C34 118.9(8) . . ? C36 C35 H35 120.5 . . ? C34 C35 H35 120.5 . . ? C31 C36 C35 121.1(8) . . ? C31 C36 H36 119.4 . . ? C35 C36 H36 119.4 . . ? C38 C37 C42 119.2(5) . . ? C38 C37 Se7 120.4(4) . . ? C42 C37 Se7 120.3(4) . . ? C37 C38 C39 119.1(6) . . ? C37 C38 H38 120.5 . . ? C39 C38 H38 120.5 . . ? C40 C39 C38 121.7(6) . . ? C40 C39 H39 119.2 . . ? C38 C39 H39 119.2 . . ? C39 C40 C41 119.4(6) . . ? C39 C40 H40 120.3 . . ? C41 C40 H40 120.3 . . ? C40 C41 C42 120.1(7) . . ? C40 C41 H41 119.9 . . ? C42 C41 H41 119.9 . . ? C41 C42 C37 120.5(6) . . ? C41 C42 H42 119.7 . . ? C37 C42 H42 119.7 . . ? C48 C43 C44 118.1(5) . . ? C48 C43 Se8 122.4(4) . . ? C44 C43 Se8 119.5(4) . . ? C45 C44 C43 120.3(5) . . ? C45 C44 H44 119.8 . . ? C43 C44 H44 119.8 . . ? C46 C45 C44 121.2(5) . . ? C46 C45 H45 119.4 . . ? C44 C45 H45 119.4 . . ? C45 C46 C47 118.8(5) . . ? C45 C46 H46 120.6 . . ? C47 C46 H46 120.6 . . ? C46 C47 C48 120.6(5) . . ? C46 C47 H47 119.7 . . ? C48 C47 H47 119.7 . . ? C43 C48 C47 121.0(5) . . ? C43 C48 H48 119.5 . . ? C47 C48 H48 119.5 . . ? O2 C49 C50 106.6(4) . . ? O2 C49 H49A 110.4 . . ? C50 C49 H49A 110.4 . . ? O2 C49 H49B 110.4 . . ? C50 C49 H49B 110.4 . . ? H49A C49 H49B 108.6 . . ? C49 C50 C51B 103.3(6) . . ? C49 C50 C51A 102.6(6) . . ? C51B C50 C51A 42.0(7) . . ? C49 C50 H50A 111.3 . . ? C51B C50 H50A 72.3 . . ? C51A C50 H50A 111.3 . . ? C49 C50 H50B 111.3 . . ? C51B C50 H50B 141.2 . . ? C51A C50 H50B 111.3 . . ? H50A C50 H50B 109.2 . . ? C52 C51A C50 101.5(8) . . ? C52 C51A H51A 111.5 . . ? C50 C51A H51A 111.5 . . ? C52 C51A H51B 111.5 . . ? C50 C51A H51B 111.5 . . ? H51A C51A H51B 109.3 . . ? C52 C51B C50 103.1(8) . . ? C52 C51B H51C 111.2 . . ? C50 C51B H51C 111.2 . . ? C52 C51B H51D 111.2 . . ? C50 C51B H51D 111.2 . . ? H51C C51B H51D 109.1 . . ? C51A C52 O2 105.4(6) . . ? C51A C52 C51B 44.8(7) . . ? O2 C52 C51B 105.3(6) . . ? C51A C52 H52A 110.7 . . ? O2 C52 H52A 110.7 . . ? C51B C52 H52A 69.3 . . ? C51A C52 H52B 110.7 . . ? O2 C52 H52B 110.7 . . ? C51B C52 H52B 141.6 . . ? H52A C52 H52B 108.8 . . ? O3 C53 C54 105.2(5) . . ? O3 C53 H53A 110.7 . . ? C54 C53 H53A 110.7 . . ? O3 C53 H53B 110.7 . . ? C54 C53 H53B 110.7 . . ? H53A C53 H53B 108.8 . . ? C53 C54 C55 100.6(5) . . ? C53 C54 H54A 111.7 . . ? C55 C54 H54A 111.7 . . ? C53 C54 H54B 111.7 . . ? C55 C54 H54B 111.7 . . ? H54A C54 H54B 109.4 . . ? C56 C55 C54 104.9(5) . . ? C56 C55 H55A 110.8 . . ? C54 C55 H55A 110.8 . . ? C56 C55 H55B 110.8 . . ? C54 C55 H55B 110.8 . . ? H55A C55 H55B 108.8 . . ? O3 C56 C55 104.9(6) . . ? O3 C56 H56A 110.8 . . ? C55 C56 H56A 110.8 . . ? O3 C56 H56B 110.8 . . ? C55 C56 H56B 110.8 . . ? H56A C56 H56B 108.8 . . ? O4 C57 C58 104.8(4) . . ? O4 C57 H57A 110.8 . . ? C58 C57 H57A 110.8 . . ? O4 C57 H57B 110.8 . . ? C58 C57 H57B 110.8 . . ? H57A C57 H57B 108.9 . . ? C57 C58 C59 104.1(4) . . ? C57 C58 H58A 110.9 . . ? C59 C58 H58A 110.9 . . ? C57 C58 H58B 110.9 . . ? C59 C58 H58B 110.9 . . ? H58A C58 H58B 109.0 . . ? C58 C59 C60 104.8(4) . . ? C58 C59 H59A 110.8 . . ? C60 C59 H59A 110.8 . . ? C58 C59 H59B 110.8 . . ? C60 C59 H59B 110.8 . . ? H59A C59 H59B 108.9 . . ? O4 C60 C59 105.5(4) . . ? O4 C60 H60A 110.6 . . ? C59 C60 H60A 110.6 . . ? O4 C60 H60B 110.6 . . ? C59 C60 H60B 110.6 . . ? H60A C60 H60B 108.8 . . ? O5 C61 C62 107.1(5) . . ? O5 C61 H61A 110.3 . . ? C62 C61 H61A 110.3 . . ? O5 C61 H61B 110.3 . . ? C62 C61 H61B 110.3 . . ? H61A C61 H61B 108.5 . . ? C63 C62 C61 105.3(5) . . ? C63 C62 H62A 110.7 . . ? C61 C62 H62A 110.7 . . ? C63 C62 H62B 110.7 . . ? C61 C62 H62B 110.7 . . ? H62A C62 H62B 108.8 . . ? C64 C63 C62 104.6(5) . . ? C64 C63 H63A 110.8 . . ? C62 C63 H63A 110.8 . . ? C64 C63 H63B 110.8 . . ? C62 C63 H63B 110.8 . . ? H63A C63 H63B 108.9 . . ? O5 C64 C63 104.6(4) . . ? O5 C64 H64A 110.8 . . ? C63 C64 H64A 110.8 . . ? O5 C64 H64B 110.8 . . ? C63 C64 H64B 110.8 . . ? H64A C64 H64B 108.9 . . ? C65 O6 C68 106.6(8) . . ? O6 C65 C66 108.1(9) . . ? O6 C65 H65A 110.1 . . ? C66 C65 H65A 110.1 . . ? O6 C65 H65B 110.1 . . ? C66 C65 H65B 110.1 . . ? H65A C65 H65B 108.4 . . ? C67 C66 C65 98.6(8) . . ? C67 C66 H66A 112.0 . . ? C65 C66 H66A 112.0 . . ? C67 C66 H66B 112.0 . . ? C65 C66 H66B 112.0 . . ? H66A C66 H66B 109.7 . . ? C68 C67 C66 99.2(9) . . ? C68 C67 H67A 111.9 . . ? C66 C67 H67A 111.9 . . ? C68 C67 H67B 111.9 . . ? C66 C67 H67B 111.9 . . ? H67A C67 H67B 109.6 . . ? O6 C68 C67 110.5(8) . . ? O6 C68 H68A 109.6 . . ? C67 C68 H68A 109.6 . . ? O6 C68 H68B 109.6 . . ? C67 C68 H68B 109.6 . . ? H68A C68 H68B 108.1 . . ? C72 O7 C69 108.6(10) . . ? C70 C69 O7 102.1(11) . . ? C70 C69 H69A 111.3 . . ? O7 C69 H69A 111.3 . . ? C70 C69 H69B 111.3 . . ? O7 C69 H69B 111.3 . . ? H69A C69 H69B 109.2 . . ? C69 C70 C71 109.6(12) . . ? C69 C70 H70A 109.8 . . ? C71 C70 H70A 109.8 . . ? C69 C70 H70B 109.8 . . ? C71 C70 H70B 109.8 . . ? H70A C70 H70B 108.2 . . ? C72 C71 C70 100.3(10) . . ? C72 C71 H71A 111.7 . . ? C70 C71 H71A 111.7 . . ? C72 C71 H71B 111.7 . . ? C70 C71 H71B 111.7 . . ? H71A C71 H71B 109.5 . . ? O7 C72 C71 106.2(9) . . ? O7 C72 H72A 110.5 . . ? C71 C72 H72A 110.5 . . ? O7 C72 H72B 110.5 . . ? C71 C72 H72B 110.5 . . ? H72A C72 H72B 108.7 . . ? C76 O8 C73 109.9(13) . . ? O8 C73 C74 103.3(13) . . ? O8 C73 H73A 111.1 . . ? C74 C73 H73A 111.1 . . ? O8 C73 H73B 111.1 . . ? C74 C73 H73B 111.1 . . ? H73A C73 H73B 109.1 . . ? C75 C74 C73 99.2(12) . . ? C75 C74 H74A 111.9 . . ? C73 C74 H74A 111.9 . . ? C75 C74 H74B 111.9 . . ? C73 C74 H74B 111.9 . . ? H74A C74 H74B 109.6 . . ? C76 C75 C74 102.3(13) . . ? C76 C75 H75A 111.3 . . ? C74 C75 H75A 111.3 . . ? C76 C75 H75B 111.3 . . ? C74 C75 H75B 111.3 . . ? H75A C75 H75B 109.2 . . ? O8 C76 C75 111.6(14) . . ? O8 C76 H76A 109.3 . . ? C75 C76 H76A 109.3 . . ? O8 C76 H76B 109.3 . . ? C75 C76 H76B 109.3 . . ? H76A C76 H76B 108.0 . . ? 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 O1 Ce1 Se1 C1 -94.15(17) . . . . ? O2 Ce1 Se1 C1 37.39(18) . . . . ? Se6 Ce1 Se1 C1 171.36(16) 3_766 . . . ? S1 Ce1 Se1 C1 -171.37(16) 3_766 . . . ? Se3 Ce1 Se1 C1 -36.07(16) . . . . ? Se2 Ce1 Se1 C1 115.67(16) . . . . ? O1 Ce1 Se1 Ce4 120.70(7) . . . . ? O2 Ce1 Se1 Ce4 -107.77(8) . . . . ? Se6 Ce1 Se1 Ce4 26.21(2) 3_766 . . . ? S1 Ce1 Se1 Ce4 43.48(2) 3_766 . . . ? Se3 Ce1 Se1 Ce4 178.778(16) . . . . ? Se2 Ce1 Se1 Ce4 -29.481(12) . . . . ? O1 Ce1 Se1 Ce3 23.44(7) . . . . ? O2 Ce1 Se1 Ce3 154.98(8) . . . . ? Se6 Ce1 Se1 Ce3 -71.04(2) 3_766 . . . ? S1 Ce1 Se1 Ce3 -53.77(2) 3_766 . . . ? Se3 Ce1 Se1 Ce3 81.523(19) . . . . ? Se2 Ce1 Se1 Ce3 -126.737(12) . . . . ? O5 Ce4 Se1 C1 -35.5(2) . . . . ? Se8 Ce4 Se1 C1 25.38(18) . . . . ? S1 Ce4 Se1 C1 -179.17(19) 3_766 . . . ? Se2 Ce4 Se1 C1 -103.91(18) . . . . ? Se4 Ce4 Se1 C1 171.14(18) 3_766 . . . ? Se7 Ce4 Se1 C1 115.03(18) . . . . ? O5 Ce4 Se1 Ce1 99.61(11) . . . . ? Se8 Ce4 Se1 Ce1 160.474(17) . . . . ? S1 Ce4 Se1 Ce1 -44.08(2) 3_766 . . . ? Se2 Ce4 Se1 Ce1 31.183(12) . . . . ? Se4 Ce4 Se1 Ce1 -53.77(3) 3_766 . . . ? Se7 Ce4 Se1 Ce1 -109.882(13) . . . . ? O5 Ce4 Se1 Ce3 177.01(11) . . . . ? Se8 Ce4 Se1 Ce3 -122.132(16) . . . . ? S1 Ce4 Se1 Ce3 33.31(2) 3_766 . . . ? Se2 Ce4 Se1 Ce3 108.577(13) . . . . ? Se4 Ce4 Se1 Ce3 23.62(3) 3_766 . . . ? Se7 Ce4 Se1 Ce3 -32.488(12) . . . . ? O1 Ce3 Se1 C1 94.73(17) . . . . ? O4 Ce3 Se1 C1 -44.91(17) . . . . ? S1 Ce3 Se1 C1 172.42(15) 3_766 . . . ? Se6 Ce3 Se1 C1 -77.59(15) . . . . ? Se5 Ce3 Se1 C1 29.99(15) . . . . ? S1 Ce3 Se1 C1 118.68(15) . . . . ? Se7 Ce3 Se1 C1 -123.73(15) . . . . ? O1 Ce3 Se1 Ce1 -23.10(7) . . . . ? O4 Ce3 Se1 Ce1 -162.74(7) . . . . ? S1 Ce3 Se1 Ce1 54.59(2) 3_766 . . . ? Se6 Ce3 Se1 Ce1 164.58(3) . . . . ? Se5 Ce3 Se1 Ce1 -87.835(12) . . . . ? S1 Ce3 Se1 Ce1 0.85(3) . . . . ? Se7 Ce3 Se1 Ce1 118.443(12) . . . . ? O1 Ce3 Se1 Ce4 -110.98(7) . . . . ? O4 Ce3 Se1 Ce4 109.38(8) . . . . ? S1 Ce3 Se1 Ce4 -33.29(2) 3_766 . . . ? Se6 Ce3 Se1 Ce4 76.70(3) . . . . ? Se5 Ce3 Se1 Ce4 -175.713(12) . . . . ? S1 Ce3 Se1 Ce4 -87.02(3) . . . . ? Se7 Ce3 Se1 Ce4 30.565(11) . . . . ? O5 Ce4 Se2 C7 -50.44(17) . . . . ? Se8 Ce4 Se2 C7 22.68(15) . . . . ? S1 Ce4 Se2 C7 152.15(15) 3_766 . . . ? Se4 Ce4 Se2 C7 -130.54(15) 3_766 . . . ? Se1 Ce4 Se2 C7 82.39(15) . . . . ? Se7 Ce4 Se2 C7 147.74(15) . . . . ? O5 Ce4 Se2 Ce1 -162.37(8) . . . . ? Se8 Ce4 Se2 Ce1 -89.259(17) . . . . ? S1 Ce4 Se2 Ce1 40.213(19) 3_766 . . . ? Se4 Ce4 Se2 Ce1 117.522(13) 3_766 . . . ? Se1 Ce4 Se2 Ce1 -29.541(11) . . . . ? Se7 Ce4 Se2 Ce1 35.81(2) . . . . ? O1 Ce1 Se2 C7 -125.7(2) . . . . ? O2 Ce1 Se2 C7 17.72(17) . . . . ? Se6 Ce1 Se2 C7 144.62(15) 3_766 . . . ? S1 Ce1 Se2 C7 -142.29(16) 3_766 . . . ? Se1 Ce1 Se2 C7 -71.07(15) . . . . ? Se3 Ce1 Se2 C7 77.94(16) . . . . ? O1 Ce1 Se2 Ce4 -24.07(12) . . . . ? O2 Ce1 Se2 Ce4 119.33(8) . . . . ? Se6 Ce1 Se2 Ce4 -113.768(14) 3_766 . . . ? S1 Ce1 Se2 Ce4 -40.68(2) 3_766 . . . ? Se1 Ce1 Se2 Ce4 30.542(12) . . . . ? Se3 Ce1 Se2 Ce4 179.555(17) . . . . ? O1 Ce1 Se3 C13 80.82(16) . . . . ? O2 Ce1 Se3 C13 -53.71(16) . . . . ? Se6 Ce1 Se3 C13 -175.38(15) 3_766 . . . ? S1 Ce1 Se3 C13 129.42(15) 3_766 . . . ? Se1 Ce1 Se3 C13 22.86(15) . . . . ? Se2 Ce1 Se3 C13 -113.31(15) . . . . ? O1 Ce1 Se3 Ce2 -8.00(7) . . . . ? O2 Ce1 Se3 Ce2 -142.53(8) . . . . ? Se6 Ce1 Se3 Ce2 95.800(13) 3_766 . . . ? S1 Ce1 Se3 Ce2 40.60(3) 3_766 . . . ? Se1 Ce1 Se3 Ce2 -65.96(2) . . . . ? Se2 Ce1 Se3 Ce2 157.871(17) . . . . ? O1 Ce2 Se3 C13 -85.37(16) . . . . ? O3 Ce2 Se3 C13 53.64(17) . . . . ? S1 Ce2 Se3 C13 -139.31(14) . . . . ? Se5 Ce2 Se3 C13 -28.43(14) . . . . ? Se7 Ce2 Se3 C13 167.90(14) 3_766 . . . ? Se4 Ce2 Se3 C13 95.04(14) . . . . ? O1 Ce2 Se3 Ce1 8.09(7) . . . . ? O3 Ce2 Se3 Ce1 147.10(9) . . . . ? S1 Ce2 Se3 Ce1 -45.85(3) . . . . ? Se5 Ce2 Se3 Ce1 65.021(16) . . . . ? Se7 Ce2 Se3 Ce1 -98.652(12) 3_766 . . . ? Se4 Ce2 Se3 Ce1 -171.503(18) . . . . ? O1 Ce2 Se4 C19 -176.40(18) . . . . ? O3 Ce2 Se4 C19 44.67(17) . . . . ? S1 Ce2 Se4 C19 -136.92(14) . . . . ? Se5 Ce2 Se4 C19 136.07(14) . . . . ? Se7 Ce2 Se4 C19 -71.54(14) 3_766 . . . ? Se3 Ce2 Se4 C19 2.96(14) . . . . ? O1 Ce2 Se4 Ce4 -73.57(12) . . . 3_766 ? O3 Ce2 Se4 Ce4 147.50(9) . . . 3_766 ? S1 Ce2 Se4 Ce4 -34.098(19) . . . 3_766 ? Se5 Ce2 Se4 Ce4 -121.107(14) . . . 3_766 ? Se7 Ce2 Se4 Ce4 31.282(13) 3_766 . . 3_766 ? Se3 Ce2 Se4 Ce4 105.79(2) . . . 3_766 ? O1 Ce2 Se5 C25 -140.35(18) . . . . ? O3 Ce2 Se5 C25 85.83(18) . . . . ? S1 Ce2 Se5 C25 -65.97(16) . . . . ? Se7 Ce2 Se5 C25 -53.02(16) 3_766 . . . ? Se3 Ce2 Se5 C25 160.25(16) . . . . ? Se4 Ce2 Se5 C25 10.74(16) . . . . ? O1 Ce2 Se5 Ce3 -30.06(8) . . . . ? O3 Ce2 Se5 Ce3 -163.88(9) . . . . ? S1 Ce2 Se5 Ce3 44.33(2) . . . . ? Se7 Ce2 Se5 Ce3 57.27(3) 3_766 . . . ? Se3 Ce2 Se5 Ce3 -89.454(15) . . . . ? Se4 Ce2 Se5 Ce3 121.030(13) . . . . ? O1 Ce3 Se5 C25 146.85(17) . . . . ? O4 Ce3 Se5 C25 -69.81(17) . . . . ? S1 Ce3 Se5 C25 149.49(15) 3_766 . . . ? Se6 Ce3 Se5 C25 9.53(15) . . . . ? Se1 Ce3 Se5 C25 -144.37(15) . . . . ? S1 Ce3 Se5 C25 75.40(15) . . . . ? Se7 Ce3 Se5 C25 -70.32(15) . . . . ? O1 Ce3 Se5 Ce2 29.42(8) . . . . ? O4 Ce3 Se5 Ce2 172.76(8) . . . . ? S1 Ce3 Se5 Ce2 32.06(3) 3_766 . . . ? Se6 Ce3 Se5 Ce2 -107.902(13) . . . . ? Se1 Ce3 Se5 Ce2 98.202(12) . . . . ? S1 Ce3 Se5 Ce2 -42.029(19) . . . . ? Se7 Ce3 Se5 Ce2 172.25(3) . . . . ? O1 Ce3 Se6 C31 -167.4(2) . . . . ? O4 Ce3 Se6 C31 -29.9(2) . . . . ? S1 Ce3 Se6 C31 99.82(19) 3_766 . . . ? Se5 Ce3 Se6 C31 -107.09(19) . . . . ? Se1 Ce3 Se6 C31 2.48(19) . . . . ? S1 Ce3 Se6 C31 171.28(19) . . . . ? Se7 Ce3 Se6 C31 46.84(19) . . . . ? O1 Ce3 Se6 Ce1 63.46(10) . . . 3_766 ? O4 Ce3 Se6 Ce1 -159.04(7) . . . 3_766 ? S1 Ce3 Se6 Ce1 -29.36(3) 3_766 . . 3_766 ? Se5 Ce3 Se6 Ce1 123.728(14) . . . 3_766 ? Se1 Ce3 Se6 Ce1 -126.70(3) . . . 3_766 ? S1 Ce3 Se6 Ce1 42.09(2) . . . 3_766 ? Se7 Ce3 Se6 Ce1 -82.343(13) . . . 3_766 ? O5 Ce4 Se7 C37 25.1(2) . . . . ? Se8 Ce4 Se7 C37 -47.75(16) . . . . ? S1 Ce4 Se7 C37 170.93(16) 3_766 . . . ? Se2 Ce4 Se7 C37 175.66(16) . . . . ? Se4 Ce4 Se7 C37 89.90(16) 3_766 . . . ? Se1 Ce4 Se7 C37 -117.27(16) . . . . ? O5 Ce4 Se7 Ce2 -96.09(12) . . . 3_766 ? Se8 Ce4 Se7 Ce2 -168.907(14) . . . 3_766 ? S1 Ce4 Se7 Ce2 49.77(2) 3_766 . . 3_766 ? Se2 Ce4 Se7 Ce2 54.50(2) . . . 3_766 ? Se4 Ce4 Se7 Ce2 -31.256(13) 3_766 . . 3_766 ? Se1 Ce4 Se7 Ce2 121.576(13) . . . 3_766 ? O5 Ce4 Se7 Ce3 172.18(12) . . . . ? Se8 Ce4 Se7 Ce3 99.365(13) . . . . ? S1 Ce4 Se7 Ce3 -41.96(2) 3_766 . . . ? Se2 Ce4 Se7 Ce3 -37.22(2) . . . . ? Se4 Ce4 Se7 Ce3 -122.984(13) 3_766 . . . ? Se1 Ce4 Se7 Ce3 29.848(11) . . . . ? O1 Ce3 Se7 C37 159.2(3) . . . . ? O4 Ce3 Se7 C37 26.9(2) . . . . ? S1 Ce3 Se7 C37 -179.7(2) 3_766 . . . ? Se6 Ce3 Se7 C37 -53.6(2) . . . . ? Se5 Ce3 Se7 C37 27.4(2) . . . . ? Se1 Ce3 Se7 C37 106.9(2) . . . . ? S1 Ce3 Se7 C37 -113.0(2) . . . . ? O1 Ce3 Se7 Ce2 -66.92(9) . . . 3_766 ? O4 Ce3 Se7 Ce2 160.75(8) . . . 3_766 ? S1 Ce3 Se7 Ce2 -45.83(2) 3_766 . . 3_766 ? Se6 Ce3 Se7 Ce2 80.305(13) . . . 3_766 ? Se5 Ce3 Se7 Ce2 161.27(3) . . . 3_766 ? Se1 Ce3 Se7 Ce2 -119.200(13) . . . 3_766 ? S1 Ce3 Se7 Ce2 20.87(2) . . . 3_766 ? O1 Ce3 Se7 Ce4 22.13(9) . . . . ? O4 Ce3 Se7 Ce4 -110.20(8) . . . . ? S1 Ce3 Se7 Ce4 43.21(2) 3_766 . . . ? Se6 Ce3 Se7 Ce4 169.352(12) . . . . ? Se5 Ce3 Se7 Ce4 -109.68(3) . . . . ? Se1 Ce3 Se7 Ce4 -30.153(11) . . . . ? S1 Ce3 Se7 Ce4 109.92(2) . . . . ? O5 Ce4 Se8 C43 -44.85(19) . . . . ? S1 Ce4 Se8 C43 146.74(17) 3_766 . . . ? Se2 Ce4 Se8 C43 -115.40(17) . . . . ? Se4 Ce4 Se8 C43 24.15(17) 3_766 . . . ? Se1 Ce4 Se8 C43 177.90(17) . . . . ? Se7 Ce4 Se8 C43 98.41(17) . . . . ? O1 Ce2 S1 Ce4 -169.18(8) . . . 3_766 ? O3 Ce2 S1 Ce4 38.17(19) . . . 3_766 ? Se5 Ce2 S1 Ce4 120.01(2) . . . 3_766 ? Se7 Ce2 S1 Ce4 -52.683(18) 3_766 . . 3_766 ? Se3 Ce2 S1 Ce4 -114.67(2) . . . 3_766 ? Se4 Ce2 S1 Ce4 34.934(18) . . . 3_766 ? O1 Ce2 S1 Ce3 -64.07(8) . . . 3_766 ? O3 Ce2 S1 Ce3 143.27(19) . . . 3_766 ? Se5 Ce2 S1 Ce3 -134.89(2) . . . 3_766 ? Se7 Ce2 S1 Ce3 52.42(2) 3_766 . . 3_766 ? Se3 Ce2 S1 Ce3 -9.57(4) . . . 3_766 ? Se4 Ce2 S1 Ce3 140.04(3) . . . 3_766 ? O1 Ce2 S1 Ce1 40.0(3) . . . 3_766 ? O3 Ce2 S1 Ce1 -112.7(3) . . . 3_766 ? Se5 Ce2 S1 Ce1 -30.8(3) . . . 3_766 ? Se7 Ce2 S1 Ce1 156.5(3) 3_766 . . 3_766 ? Se3 Ce2 S1 Ce1 94.5(3) . . . 3_766 ? Se4 Ce2 S1 Ce1 -115.9(3) . . . 3_766 ? O1 Ce2 S1 Ce3 27.43(8) . . . . ? O3 Ce2 S1 Ce3 -125.22(19) . . . . ? Se5 Ce2 S1 Ce3 -43.384(16) . . . . ? Se7 Ce2 S1 Ce3 143.92(2) 3_766 . . . ? Se3 Ce2 S1 Ce3 81.93(3) . . . . ? Se4 Ce2 S1 Ce3 -128.460(19) . . . . ? O1 Ce3 S1 Ce4 -90.16(13) . . . 3_766 ? O4 Ce3 S1 Ce4 39.97(17) . . . 3_766 ? S1 Ce3 S1 Ce4 -163.41(12) 3_766 . . 3_766 ? Se6 Ce3 S1 Ce4 73.46(11) . . . 3_766 ? Se5 Ce3 S1 Ce4 -20.11(11) . . . 3_766 ? Se1 Ce3 S1 Ce4 -114.67(10) . . . 3_766 ? Se7 Ce3 S1 Ce4 143.26(10) . . . 3_766 ? O1 Ce3 S1 Ce3 73.25(8) . . . 3_766 ? O4 Ce3 S1 Ce3 -156.63(12) . . . 3_766 ? S1 Ce3 S1 Ce3 0.0 3_766 . . 3_766 ? Se6 Ce3 S1 Ce3 -123.14(3) . . . 3_766 ? Se5 Ce3 S1 Ce3 143.30(2) . . . 3_766 ? Se1 Ce3 S1 Ce3 48.73(4) . . . 3_766 ? Se7 Ce3 S1 Ce3 -53.33(3) . . . 3_766 ? O1 Ce3 S1 Ce1 154.53(8) . . . 3_766 ? O4 Ce3 S1 Ce1 -75.34(12) . . . 3_766 ? S1 Ce3 S1 Ce1 81.29(2) 3_766 . . 3_766 ? Se6 Ce3 S1 Ce1 -41.851(18) . . . 3_766 ? Se5 Ce3 S1 Ce1 -135.42(2) . . . 3_766 ? Se1 Ce3 S1 Ce1 130.02(2) . . . 3_766 ? Se7 Ce3 S1 Ce1 27.95(3) . . . 3_766 ? O1 Ce3 S1 Ce2 -27.18(7) . . . . ? O4 Ce3 S1 Ce2 102.95(12) . . . . ? S1 Ce3 S1 Ce2 -100.42(3) 3_766 . . . ? Se6 Ce3 S1 Ce2 136.44(2) . . . . ? Se5 Ce3 S1 Ce2 42.876(16) . . . . ? Se1 Ce3 S1 Ce2 -51.69(4) . . . . ? Se7 Ce3 S1 Ce2 -153.752(14) . . . . ? O3 Ce2 O1 Ce1 -70.6(2) . . . . ? S1 Ce2 O1 Ce1 126.16(15) . . . . ? Se5 Ce2 O1 Ce1 -142.64(16) . . . . ? Se7 Ce2 O1 Ce1 69.38(15) 3_766 . . . ? Se3 Ce2 O1 Ce1 -13.41(12) . . . . ? Se4 Ce2 O1 Ce1 166.18(6) . . . . ? O3 Ce2 O1 Ce3 119.54(16) . . . . ? S1 Ce2 O1 Ce3 -43.65(10) . . . . ? Se5 Ce2 O1 Ce3 47.55(10) . . . . ? Se7 Ce2 O1 Ce3 -100.43(11) 3_766 . . . ? Se3 Ce2 O1 Ce3 176.77(13) . . . . ? Se4 Ce2 O1 Ce3 -3.6(2) . . . . ? O2 Ce1 O1 Ce2 78.76(19) . . . . ? Se6 Ce1 O1 Ce2 -70.11(14) 3_766 . . . ? S1 Ce1 O1 Ce2 -133.75(15) 3_766 . . . ? Se1 Ce1 O1 Ce2 153.80(15) . . . . ? Se3 Ce1 O1 Ce2 13.69(12) . . . . ? Se2 Ce1 O1 Ce2 -150.15(8) . . . . ? O2 Ce1 O1 Ce3 -111.42(15) . . . . ? Se6 Ce1 O1 Ce3 99.71(11) 3_766 . . . ? S1 Ce1 O1 Ce3 36.06(10) 3_766 . . . ? Se1 Ce1 O1 Ce3 -36.39(10) . . . . ? Se3 Ce1 O1 Ce3 -176.50(13) . . . . ? Se2 Ce1 O1 Ce3 19.7(2) . . . . ? O4 Ce3 O1 Ce2 -97.42(16) . . . . ? S1 Ce3 O1 Ce2 134.45(13) 3_766 . . . ? Se6 Ce3 O1 Ce2 21.46(18) . . . . ? Se5 Ce3 O1 Ce2 -47.27(10) . . . . ? Se1 Ce3 O1 Ce2 -153.68(13) . . . . ? S1 Ce3 O1 Ce2 42.22(10) . . . . ? Se7 Ce3 O1 Ce2 153.59(7) . . . . ? O4 Ce3 O1 Ce1 91.85(16) . . . . ? S1 Ce3 O1 Ce1 -36.28(10) 3_766 . . . ? Se6 Ce3 O1 Ce1 -149.27(7) . . . . ? Se5 Ce3 O1 Ce1 142.01(14) . . . . ? Se1 Ce3 O1 Ce1 35.59(10) . . . . ? S1 Ce3 O1 Ce1 -128.50(13) . . . . ? Se7 Ce3 O1 Ce1 -17.14(17) . . . . ? O1 Ce1 O2 C52 -135.1(3) . . . . ? Se6 Ce1 O2 C52 9.1(4) 3_766 . . . ? S1 Ce1 O2 C52 105.2(4) 3_766 . . . ? Se1 Ce1 O2 C52 154.6(4) . . . . ? Se3 Ce1 O2 C52 -71.2(3) . . . . ? Se2 Ce1 O2 C52 72.2(3) . . . . ? O1 Ce1 O2 C49 33.2(5) . . . . ? Se6 Ce1 O2 C49 177.4(4) 3_766 . . . ? S1 Ce1 O2 C49 -86.6(5) 3_766 . . . ? Se1 Ce1 O2 C49 -37.1(4) . . . . ? Se3 Ce1 O2 C49 97.1(4) . . . . ? Se2 Ce1 O2 C49 -119.6(5) . . . . ? O1 Ce2 O3 C53 102.0(4) . . . . ? S1 Ce2 O3 C53 -113.5(4) . . . . ? Se5 Ce2 O3 C53 165.7(4) . . . . ? Se7 Ce2 O3 C53 -35.8(4) 3_766 . . . ? Se3 Ce2 O3 C53 45.3(4) . . . . ? Se4 Ce2 O3 C53 -110.3(4) . . . . ? O1 Ce2 O3 C56 -79.7(4) . . . . ? S1 Ce2 O3 C56 64.7(5) . . . . ? Se5 Ce2 O3 C56 -16.1(4) . . . . ? Se7 Ce2 O3 C56 142.5(4) 3_766 . . . ? Se3 Ce2 O3 C56 -136.5(4) . . . . ? Se4 Ce2 O3 C56 68.0(4) . . . . ? O1 Ce3 O4 C57 -89.3(4) . . . . ? S1 Ce3 O4 C57 12.9(4) 3_766 . . . ? Se6 Ce3 O4 C57 131.1(4) . . . . ? Se5 Ce3 O4 C57 -136.4(4) . . . . ? Se1 Ce3 O4 C57 -34.2(3) . . . . ? S1 Ce3 O4 C57 162.0(3) . . . . ? Se7 Ce3 O4 C57 43.4(3) . . . . ? O1 Ce3 O4 C60 87.6(4) . . . . ? S1 Ce3 O4 C60 -170.3(3) 3_766 . . . ? Se6 Ce3 O4 C60 -52.1(3) . . . . ? Se5 Ce3 O4 C60 40.4(3) . . . . ? Se1 Ce3 O4 C60 142.6(3) . . . . ? S1 Ce3 O4 C60 -21.2(4) . . . . ? Se7 Ce3 O4 C60 -139.8(3) . . . . ? Se8 Ce4 O5 C61 169.6(4) . . . . ? S1 Ce4 O5 C61 -25.2(5) 3_766 . . . ? Se2 Ce4 O5 C61 -64.2(4) . . . . ? Se4 Ce4 O5 C61 30.6(4) 3_766 . . . ? Se1 Ce4 O5 C61 -135.1(4) . . . . ? Se7 Ce4 O5 C61 95.9(4) . . . . ? Se8 Ce4 O5 C64 -12.0(4) . . . . ? S1 Ce4 O5 C64 153.1(4) 3_766 . . . ? Se2 Ce4 O5 C64 114.1(4) . . . . ? Se4 Ce4 O5 C64 -151.1(4) 3_766 . . . ? Se1 Ce4 O5 C64 43.3(5) . . . . ? Se7 Ce4 O5 C64 -85.8(4) . . . . ? Ce1 Se1 C1 C2 -99.2(4) . . . . ? Ce4 Se1 C1 C2 26.0(5) . . . . ? Ce3 Se1 C1 C2 168.0(3) . . . . ? Ce1 Se1 C1 C6 81.6(4) . . . . ? Ce4 Se1 C1 C6 -153.1(3) . . . . ? Ce3 Se1 C1 C6 -11.1(4) . . . . ? C6 C1 C2 C3 -0.9(7) . . . . ? Se1 C1 C2 C3 180.0(3) . . . . ? C1 C2 C3 C4 0.5(7) . . . . ? C2 C3 C4 C5 -0.1(7) . . . . ? C3 C4 C5 C6 -0.1(7) . . . . ? C4 C5 C6 C1 -0.3(7) . . . . ? C2 C1 C6 C5 0.7(7) . . . . ? Se1 C1 C6 C5 179.9(4) . . . . ? Ce4 Se2 C7 C8 139.0(4) . . . . ? Ce1 Se2 C7 C8 -128.2(4) . . . . ? Ce4 Se2 C7 C12 -42.9(5) . . . . ? Ce1 Se2 C7 C12 49.9(5) . . . . ? C12 C7 C8 C9 -2.2(8) . . . . ? Se2 C7 C8 C9 176.0(4) . . . . ? C7 C8 C9 C10 0.9(9) . . . . ? C8 C9 C10 C11 0.3(9) . . . . ? C9 C10 C11 C12 -0.3(9) . . . . ? C10 C11 C12 C7 -1.0(9) . . . . ? C8 C7 C12 C11 2.2(8) . . . . ? Se2 C7 C12 C11 -175.9(4) . . . . ? Ce1 Se3 C13 C14 -44.5(4) . . . . ? Ce2 Se3 C13 C14 35.6(4) . . . . ? Ce1 Se3 C13 C18 136.8(4) . . . . ? Ce2 Se3 C13 C18 -143.1(4) . . . . ? C18 C13 C14 C15 2.2(8) . . . . ? Se3 C13 C14 C15 -176.6(4) . . . . ? C13 C14 C15 C16 -1.5(9) . . . . ? C14 C15 C16 C17 0.9(10) . . . . ? C15 C16 C17 C18 -1.2(10) . . . . ? C16 C17 C18 C13 1.9(10) . . . . ? C14 C13 C18 C17 -2.3(8) . . . . ? Se3 C13 C18 C17 176.4(5) . . . . ? Ce4 Se4 C19 C20 -54.0(4) 3_766 . . . ? Ce2 Se4 C19 C20 38.9(4) . . . . ? Ce4 Se4 C19 C24 127.3(4) 3_766 . . . ? Ce2 Se4 C19 C24 -139.9(4) . . . . ? C24 C19 C20 C21 0.8(8) . . . . ? Se4 C19 C20 C21 -178.0(4) . . . . ? C19 C20 C21 C22 0.1(9) . . . . ? C20 C21 C22 C23 -0.5(9) . . . . ? C21 C22 C23 C24 -0.1(9) . . . . ? C22 C23 C24 C19 1.1(9) . . . . ? C20 C19 C24 C23 -1.4(8) . . . . ? Se4 C19 C24 C23 177.4(4) . . . . ? Ce2 Se5 C25 C30 35.4(4) . . . . ? Ce3 Se5 C25 C30 -53.9(4) . . . . ? Ce2 Se5 C25 C26 -146.5(3) . . . . ? Ce3 Se5 C25 C26 124.2(4) . . . . ? C30 C25 C26 C27 -0.1(7) . . . . ? Se5 C25 C26 C27 -178.3(4) . . . . ? C25 C26 C27 C28 -0.3(8) . . . . ? C26 C27 C28 C29 -0.2(9) . . . . ? C27 C28 C29 C30 1.2(9) . . . . ? C28 C29 C30 C25 -1.6(8) . . . . ? C26 C25 C30 C29 1.1(7) . . . . ? Se5 C25 C30 C29 179.2(4) . . . . ? Ce1 Se6 C31 C32 74.2(6) 3_766 . . . ? Ce3 Se6 C31 C32 -46.1(6) . . . . ? Ce1 Se6 C31 C36 -110.3(6) 3_766 . . . ? Ce3 Se6 C31 C36 129.4(6) . . . . ? C36 C31 C32 C33 6.0(12) . . . . ? Se6 C31 C32 C33 -178.6(6) . . . . ? C31 C32 C33 C34 -1.7(13) . . . . ? C32 C33 C34 C35 -7.3(14) . . . . ? C33 C34 C35 C36 11.8(16) . . . . ? C32 C31 C36 C35 -1.1(14) . . . . ? Se6 C31 C36 C35 -176.8(9) . . . . ? C34 C35 C36 C31 -7.8(17) . . . . ? Ce2 Se7 C37 C38 153.1(4) 3_766 . . . ? Ce4 Se7 C37 C38 47.7(5) . . . . ? Ce3 Se7 C37 C38 -81.2(5) . . . . ? Ce2 Se7 C37 C42 -23.1(5) 3_766 . . . ? Ce4 Se7 C37 C42 -128.5(4) . . . . ? Ce3 Se7 C37 C42 102.6(4) . . . . ? C42 C37 C38 C39 -2.7(9) . . . . ? Se7 C37 C38 C39 -178.9(5) . . . . ? C37 C38 C39 C40 1.0(10) . . . . ? C38 C39 C40 C41 1.2(13) . . . . ? C39 C40 C41 C42 -1.6(13) . . . . ? C40 C41 C42 C37 -0.1(12) . . . . ? C38 C37 C42 C41 2.3(9) . . . . ? Se7 C37 C42 C41 178.5(5) . . . . ? Ce4 Se8 C43 C48 -37.5(5) . . . . ? Ce4 Se8 C43 C44 141.1(4) . . . . ? C48 C43 C44 C45 1.4(9) . . . . ? Se8 C43 C44 C45 -177.2(5) . . . . ? C43 C44 C45 C46 -0.9(10) . . . . ? C44 C45 C46 C47 0.4(9) . . . . ? C45 C46 C47 C48 -0.4(9) . . . . ? C44 C43 C48 C47 -1.4(8) . . . . ? Se8 C43 C48 C47 177.2(4) . . . . ? C46 C47 C48 C43 0.9(9) . . . . ? C52 O2 C49 C50 6.0(7) . . . . ? Ce1 O2 C49 C50 -162.8(5) . . . . ? O2 C49 C50 C51B -26.0(9) . . . . ? O2 C49 C50 C51A 17.2(9) . . . . ? C49 C50 C51A C52 -34.4(10) . . . . ? C51B C50 C51A C52 61.6(9) . . . . ? C49 C50 C51B C52 35.7(10) . . . . ? C51A C50 C51B C52 -58.4(9) . . . . ? C50 C51A C52 O2 38.6(9) . . . . ? C50 C51A C52 C51B -57.7(9) . . . . ? C49 O2 C52 C51A -29.7(8) . . . . ? Ce1 O2 C52 C51A 141.6(7) . . . . ? C49 O2 C52 C51B 16.8(8) . . . . ? Ce1 O2 C52 C51B -171.9(6) . . . . ? C50 C51B C52 C51A 64.2(10) . . . . ? C50 C51B C52 O2 -32.4(10) . . . . ? C56 O3 C53 C54 -23.7(6) . . . . ? Ce2 O3 C53 C54 154.8(4) . . . . ? O3 C53 C54 C55 36.9(6) . . . . ? C53 C54 C55 C56 -37.0(7) . . . . ? C53 O3 C56 C55 -0.2(7) . . . . ? Ce2 O3 C56 C55 -178.7(4) . . . . ? C54 C55 C56 O3 23.7(8) . . . . ? C60 O4 C57 C58 40.9(5) . . . . ? Ce3 O4 C57 C58 -141.8(3) . . . . ? O4 C57 C58 C59 -30.0(5) . . . . ? C57 C58 C59 C60 8.4(5) . . . . ? C57 O4 C60 C59 -35.1(5) . . . . ? Ce3 O4 C60 C59 147.4(3) . . . . ? C58 C59 C60 O4 15.6(5) . . . . ? C64 O5 C61 C62 -24.6(6) . . . . ? Ce4 O5 C61 C62 154.1(4) . . . . ? O5 C61 C62 C63 4.0(7) . . . . ? C61 C62 C63 C64 17.5(7) . . . . ? C61 O5 C64 C63 35.7(6) . . . . ? Ce4 O5 C64 C63 -142.9(4) . . . . ? C62 C63 C64 O5 -32.7(6) . . . . ? C68 O6 C65 C66 -7.7(11) . . . . ? O6 C65 C66 C67 29.9(10) . . . . ? C65 C66 C67 C68 -38.0(9) . . . . ? C65 O6 C68 C67 -19.6(11) . . . . ? C66 C67 C68 O6 38.2(10) . . . . ? C72 O7 C69 C70 -12.9(15) . . . . ? O7 C69 C70 C71 31.1(15) . . . . ? C69 C70 C71 C72 -38.0(15) . . . . ? C69 O7 C72 C71 -10.6(13) . . . . ? C70 C71 C72 O7 27.1(13) . . . . ? C76 O8 C73 C74 -20.4(15) . . . . ? O8 C73 C74 C75 34.0(14) . . . . ? C73 C74 C75 C76 -34.4(13) . . . . ? C73 O8 C76 C75 -2.5(16) . . . . ? C74 C75 C76 O8 25.5(14) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 31.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 3.131 _refine_diff_density_min -1.172 _refine_diff_density_rms 0.183 data_nd8o2s2 _database_code_depnum_ccdc_archive 'CCDC 763477' #TrackingRef 'nd8o2s2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C128 H144 Nd8 O10 S1.7 Se16.3, 4(C4 H8 O)' _chemical_formula_sum 'C144 H176 Nd8 O14 S1.7 Se16.3' _chemical_formula_weight 4626.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.5991(12) _cell_length_b 20.7335(14) _cell_length_c 21.9371(15) _cell_angle_alpha 90.00 _cell_angle_beta 102.345(1) _cell_angle_gamma 90.00 _cell_volume 7819.6(9) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8249 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 30.50 _exptl_crystal_description rod _exptl_crystal_colour colourless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.965 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4427 _exptl_absorpt_coefficient_mu 6.475 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3174 _exptl_absorpt_correction_T_max 0.5104 _exptl_absorpt_process_details 'Bruker SAINT (SADABS)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 76757 _diffrn_reflns_av_R_equivalents 0.0353 _diffrn_reflns_av_sigmaI/netI 0.0398 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 30.55 _reflns_number_total 23709 _reflns_number_gt 19084 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. Site with S9A and Se9B superimposed is compositionally disordered. ; _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^)+(0.0430P)^2^+23.0000P] 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 23709 _refine_ls_number_parameters 843 _refine_ls_number_restraints 1571 _refine_ls_R_factor_all 0.0516 _refine_ls_R_factor_gt 0.0366 _refine_ls_wR_factor_ref 0.0946 _refine_ls_wR_factor_gt 0.0882 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.004 _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 Nd1 Nd 0.179517(13) 0.946428(10) 1.080738(10) 0.02139(5) Uani 1 1 d U . . Nd2 Nd -0.013895(13) 0.856667(10) 1.089460(10) 0.01896(5) Uani 1 1 d U . . Nd3 Nd 0.020024(13) 0.923947(10) 0.934855(10) 0.01891(5) Uani 1 1 d U . . Nd4 Nd 0.233550(13) 1.047610(10) 0.921825(11) 0.02223(5) Uani 1 1 d U . . Se1 Se 0.19853(2) 0.909020(19) 0.95177(2) 0.02410(9) Uani 1 1 d U A . Se2 Se 0.32595(2) 1.01212(2) 1.04719(2) 0.02653(9) Uani 1 1 d U A . Se3 Se 0.13178(3) 0.87682(2) 1.18885(2) 0.03077(10) Uani 1 1 d U A . Se4 Se -0.18338(2) 0.814343(19) 1.066284(19) 0.02245(8) Uani 1 1 d U . . Se5 Se -0.00014(3) 0.787052(19) 0.97284(2) 0.02422(9) Uani 1 1 d U . . Se6 Se -0.14854(3) 0.93130(2) 0.86267(2) 0.02522(9) Uani 1 1 d U . . Se7 Se 0.07080(3) 1.037631(19) 0.836420(19) 0.02291(8) Uani 1 1 d U . . Se8 Se 0.28866(3) 0.96459(2) 0.83238(3) 0.03628(12) Uani 1 1 d U A . S9A S -0.10231(5) 0.95984(4) 1.01370(4) 0.0194(3) Uani 0.852(3) 1 d PU . . Se9B Se -0.10231(5) 0.95984(4) 1.01370(4) 0.0194(3) Uani 0.148(3) 1 d PU . . O1 O 0.06698(16) 0.90179(13) 1.03718(13) 0.0209(5) Uani 1 1 d U A . O3 O -0.00292(18) 0.74496(14) 1.13544(14) 0.0270(6) Uani 1 1 d U . . O4 O 0.02893(19) 0.86684(15) 0.83512(15) 0.0299(7) Uani 1 1 d U . . O5 O 0.35620(19) 1.10223(16) 0.91816(18) 0.0362(8) Uani 1 1 d U A . C1 C 0.2492(3) 0.82932(19) 0.9408(2) 0.0252(8) Uani 1 1 d U . . C2 C 0.3265(3) 0.8277(2) 0.9358(2) 0.0300(9) Uani 1 1 d U A . H2 H 0.3554 0.8666 0.9377 0.036 Uiso 1 1 calc R . . C3 C 0.3615(3) 0.7690(2) 0.9280(2) 0.0367(10) Uani 1 1 d U . . H3 H 0.4143 0.7679 0.9242 0.044 Uiso 1 1 calc R A . C4 C 0.3202(3) 0.7126(2) 0.9258(3) 0.0406(11) Uani 1 1 d U A . H4 H 0.3447 0.6727 0.9208 0.049 Uiso 1 1 calc R . . C5 C 0.2436(3) 0.7136(2) 0.9308(3) 0.0448(13) Uani 1 1 d U . . H5 H 0.2152 0.6744 0.9287 0.054 Uiso 1 1 calc R A . C6 C 0.2078(3) 0.7718(2) 0.9389(3) 0.0389(11) Uani 1 1 d U A . H6 H 0.1551 0.7724 0.9431 0.047 Uiso 1 1 calc R . . C7 C 0.3745(3) 1.0880(2) 1.0893(2) 0.0277(8) Uani 1 1 d U . . C8 C 0.3364(3) 1.1460(2) 1.0872(3) 0.0396(11) Uani 1 1 d U A . H8 H 0.2826 1.1486 1.0684 0.048 Uiso 1 1 calc R . . C9 C 0.3762(4) 1.2009(3) 1.1123(3) 0.0536(15) Uani 1 1 d U . . H9 H 0.3493 1.2408 1.1101 0.064 Uiso 1 1 calc R A . C10 C 0.4544(4) 1.1985(3) 1.1404(3) 0.0450(12) Uani 1 1 d U A . H10 H 0.4816 1.2365 1.1565 0.054 Uiso 1 1 calc R . . C11 C 0.4918(3) 1.1400(3) 1.1448(3) 0.0432(12) Uani 1 1 d U . . H11 H 0.5451 1.1372 1.1651 0.052 Uiso 1 1 calc R A . C12 C 0.4520(3) 1.0846(2) 1.1194(2) 0.0344(10) Uani 1 1 d U A . H12 H 0.4782 1.0443 1.1230 0.041 Uiso 1 1 calc R . . C13 C 0.1813(3) 0.7982(3) 1.1737(3) 0.0447(12) Uani 1 1 d U . . C14 C 0.1743(3) 0.7717(3) 1.1156(4) 0.0521(14) Uani 1 1 d U A . H14 H 0.1423 0.7914 1.0801 0.063 Uiso 1 1 calc R . . C15 C 0.2159(4) 0.7140(3) 1.1097(5) 0.0747(19) Uani 1 1 d U . . H15 H 0.2127 0.6935 1.0705 0.090 Uiso 1 1 calc R A . C16 C 0.2637(4) 0.6880(3) 1.1671(5) 0.076(2) Uani 1 1 d U A . H16 H 0.2944 0.6509 1.1644 0.091 Uiso 1 1 calc R . . C17 C 0.2664(5) 0.7131(4) 1.2220(5) 0.084(2) Uani 1 1 d U . . H17 H 0.2954 0.6929 1.2584 0.101 Uiso 1 1 calc R A . C18 C 0.2280(4) 0.7676(3) 1.2260(4) 0.0676(18) Uani 1 1 d U A . H18 H 0.2322 0.7868 1.2659 0.081 Uiso 1 1 calc R . . C19 C -0.1866(2) 0.77079(19) 1.1431(2) 0.0244(8) Uani 1 1 d U A . C20 C -0.1664(3) 0.8015(2) 1.2002(2) 0.0282(9) Uani 1 1 d U . . H20 H -0.1503 0.8453 1.2020 0.034 Uiso 1 1 calc R A . C21 C -0.1693(3) 0.7686(2) 1.2556(2) 0.0326(10) Uani 1 1 d U A . H21 H -0.1552 0.7903 1.2946 0.039 Uiso 1 1 calc R . . C22 C -0.1925(3) 0.7055(2) 1.2536(3) 0.0376(11) Uani 1 1 d U . . H22 H -0.1947 0.6832 1.2910 0.045 Uiso 1 1 calc R A . C23 C -0.2126(3) 0.6745(2) 1.1967(3) 0.0380(11) Uani 1 1 d U A . H23 H -0.2282 0.6305 1.1951 0.046 Uiso 1 1 calc R . . C24 C -0.2103(3) 0.7066(2) 1.1421(2) 0.0331(10) Uani 1 1 d U . . H24 H -0.2251 0.6847 1.1034 0.040 Uiso 1 1 calc R A . C25 C -0.0715(3) 0.7243(2) 0.9308(2) 0.0326(10) Uani 1 1 d U A . C26 C -0.0430(4) 0.6659(3) 0.9142(3) 0.0565(15) Uani 1 1 d U . . H26 H 0.0111 0.6570 0.9253 0.068 Uiso 1 1 calc R A . C27 C -0.0934(6) 0.6209(3) 0.8814(4) 0.079(2) Uani 1 1 d U A . H27 H -0.0731 0.5821 0.8683 0.095 Uiso 1 1 calc R . . C28 C -0.1704(6) 0.6306(4) 0.8677(4) 0.086(2) Uani 1 1 d U . . H28 H -0.2045 0.5986 0.8462 0.103 Uiso 1 1 calc R A . C29 C -0.1990(5) 0.6871(4) 0.8851(4) 0.083(2) Uani 1 1 d U A . H29 H -0.2536 0.6940 0.8759 0.100 Uiso 1 1 calc R . . C30 C -0.1498(4) 0.7351(3) 0.9161(3) 0.0551(15) Uani 1 1 d U . . H30 H -0.1705 0.7748 0.9268 0.066 Uiso 1 1 calc R A . C31 C -0.1762(3) 0.9503(2) 0.7753(2) 0.0369(11) Uani 1 1 d U A . C32 C -0.1211(4) 0.9655(3) 0.7406(2) 0.0465(13) Uani 1 1 d U . . H32 H -0.0673 0.9650 0.7597 0.056 Uiso 1 1 calc R A . C33 C -0.1452(5) 0.9814(3) 0.6777(3) 0.0657(17) Uani 1 1 d U A . H33 H -0.1078 0.9907 0.6534 0.079 Uiso 1 1 calc R . . C34 C -0.2233(6) 0.9836(3) 0.6507(3) 0.078(2) Uani 1 1 d U . . H34 H -0.2396 0.9965 0.6084 0.094 Uiso 1 1 calc R A . C35 C -0.2774(5) 0.9675(3) 0.6841(3) 0.0714(19) Uani 1 1 d U A . H35 H -0.3310 0.9678 0.6643 0.086 Uiso 1 1 calc R . . C36 C -0.2555(4) 0.9506(2) 0.7471(3) 0.0498(14) Uani 1 1 d U . . H36 H -0.2935 0.9395 0.7702 0.060 Uiso 1 1 calc R A . C37 C 0.0647(3) 1.0488(2) 0.7476(2) 0.0337(10) Uani 1 1 d U . . C38 C 0.1158(4) 1.0159(3) 0.7185(3) 0.0476(13) Uani 1 1 d U A . H38 H 0.1532 0.9874 0.7419 0.057 Uiso 1 1 calc R . . C39 C 0.1120(5) 1.0245(4) 0.6554(3) 0.0616(16) Uani 1 1 d U . . H39 H 0.1461 1.0009 0.6355 0.074 Uiso 1 1 calc R A . C40 C 0.0599(4) 1.0667(3) 0.6212(3) 0.0594(16) Uani 1 1 d U A . H40 H 0.0581 1.0724 0.5780 0.071 Uiso 1 1 calc R . . C41 C 0.0103(4) 1.1007(3) 0.6498(3) 0.0559(15) Uani 1 1 d U . . H41 H -0.0253 1.1305 0.6262 0.067 Uiso 1 1 calc R A . C42 C 0.0117(4) 1.0919(3) 0.7134(2) 0.0463(13) Uani 1 1 d U A . H42 H -0.0232 1.1150 0.7328 0.056 Uiso 1 1 calc R . . C43 C 0.3306(3) 1.0179(2) 0.7764(2) 0.0305(9) Uani 1 1 d U . . C44 C 0.3868(3) 0.9930(2) 0.7468(2) 0.0335(10) Uani 1 1 d U A . H44 H 0.4043 0.9499 0.7552 0.040 Uiso 1 1 calc R . . C45 C 0.4172(3) 1.0300(3) 0.7055(2) 0.0392(11) Uani 1 1 d U . . H45 H 0.4555 1.0121 0.6858 0.047 Uiso 1 1 calc R A . C46 C 0.3930(3) 1.0923(3) 0.6924(3) 0.0409(11) Uani 1 1 d U A . H46 H 0.4141 1.1175 0.6638 0.049 Uiso 1 1 calc R . . C47 C 0.3373(3) 1.1181(3) 0.7216(3) 0.0407(11) Uani 1 1 d U . . H47 H 0.3205 1.1614 0.7133 0.049 Uiso 1 1 calc R A . C48 C 0.3062(3) 1.0811(2) 0.7627(3) 0.0395(11) Uani 1 1 d U A . H48 H 0.2675 1.0990 0.7818 0.047 Uiso 1 1 calc R . . O2A O 0.2964(2) 0.88694(17) 1.13228(19) 0.0406(8) Uani 0.514(9) 1 d PDU A 1 C49A C 0.3315(8) 0.9094(10) 1.1949(7) 0.046(2) Uani 0.514(9) 1 d PDU A 1 H49A H 0.2933 0.9072 1.2221 0.055 Uiso 0.514(9) 1 calc PR A 1 H49B H 0.3492 0.9546 1.1936 0.055 Uiso 0.514(9) 1 calc PR A 1 C50A C 0.4007(6) 0.8650(6) 1.2198(5) 0.0447(16) Uani 0.514(9) 1 d PDU A 1 H50A H 0.4413 0.8872 1.2509 0.054 Uiso 0.514(9) 1 calc PR A 1 H50B H 0.3844 0.8252 1.2383 0.054 Uiso 0.514(9) 1 calc PR A 1 C51A C 0.4277(5) 0.8513(7) 1.1606(5) 0.0466(18) Uani 0.514(9) 1 d PDU A 1 H51A H 0.4583 0.8109 1.1643 0.056 Uiso 0.514(9) 1 calc PR A 1 H51B H 0.4598 0.8871 1.1502 0.056 Uiso 0.514(9) 1 calc PR A 1 C52A C 0.3529(7) 0.8448(10) 1.1120(7) 0.0438(14) Uani 0.514(9) 1 d PDU A 1 H52A H 0.3608 0.8583 1.0706 0.053 Uiso 0.514(9) 1 calc PR A 1 H52B H 0.3345 0.7996 1.1093 0.053 Uiso 0.514(9) 1 calc PR A 1 O2B O 0.2964(2) 0.88694(17) 1.13228(19) 0.0406(8) Uani 0.486(9) 1 d PDU A 2 C49B C 0.3442(8) 0.9099(11) 1.1896(7) 0.046(2) Uani 0.486(9) 1 d PDU A 2 H49C H 0.3247 0.8938 1.2259 0.055 Uiso 0.486(9) 1 calc PR A 2 H49D H 0.3449 0.9576 1.1907 0.055 Uiso 0.486(9) 1 calc PR A 2 C50B C 0.4244(5) 0.8835(5) 1.1902(6) 0.0447(16) Uani 0.486(9) 1 d PDU A 2 H50C H 0.4551 0.9143 1.1707 0.054 Uiso 0.486(9) 1 calc PR A 2 H50D H 0.4528 0.8743 1.2333 0.054 Uiso 0.486(9) 1 calc PR A 2 C51B C 0.4087(6) 0.8223(6) 1.1524(6) 0.0466(18) Uani 0.486(9) 1 d PDU A 2 H51C H 0.3959 0.7862 1.1780 0.056 Uiso 0.486(9) 1 calc PR A 2 H51D H 0.4538 0.8102 1.1346 0.056 Uiso 0.486(9) 1 calc PR A 2 C52B C 0.3391(8) 0.8411(11) 1.1017(7) 0.0438(14) Uani 0.486(9) 1 d PDU A 2 H52C H 0.3560 0.8614 1.0660 0.053 Uiso 0.486(9) 1 calc PR A 2 H52D H 0.3067 0.8029 1.0866 0.053 Uiso 0.486(9) 1 calc PR A 2 C53 C 0.0192(3) 0.7262(2) 1.2008(2) 0.0304(9) Uani 1 1 d U A . H53A H -0.0264 0.7267 1.2206 0.037 Uiso 1 1 calc R . . H53B H 0.0595 0.7555 1.2242 0.037 Uiso 1 1 calc R . . C54 C 0.0507(3) 0.6585(2) 1.1990(2) 0.0360(10) Uani 1 1 d U . . H54A H 0.1047 0.6588 1.1927 0.043 Uiso 1 1 calc R A . H54B H 0.0488 0.6344 1.2376 0.043 Uiso 1 1 calc R . . C55 C -0.0051(3) 0.6308(2) 1.1432(2) 0.0387(11) Uani 1 1 d U A . H55A H -0.0545 0.6175 1.1541 0.046 Uiso 1 1 calc R . . H55B H 0.0180 0.5933 1.1259 0.046 Uiso 1 1 calc R . . C56 C -0.0175(3) 0.6870(2) 1.0976(2) 0.0342(10) Uani 1 1 d U A . H56A H 0.0189 0.6842 1.0690 0.041 Uiso 1 1 calc R . . H56B H -0.0714 0.6869 1.0724 0.041 Uiso 1 1 calc R . . C57 C 0.0864(3) 0.8709(2) 0.7968(2) 0.0378(11) Uani 1 1 d U A . H57A H 0.1339 0.8929 0.8198 0.045 Uiso 1 1 calc R . . H57B H 0.0654 0.8954 0.7581 0.045 Uiso 1 1 calc R . . C58 C 0.1047(3) 0.8026(3) 0.7815(3) 0.0448(13) Uani 1 1 d U . . H58A H 0.1544 0.7880 0.8081 0.054 Uiso 1 1 calc R A . H58B H 0.1078 0.7984 0.7371 0.054 Uiso 1 1 calc R . . C59 C 0.0343(4) 0.7636(3) 0.7956(3) 0.0497(14) Uani 1 1 d U A . H59A H 0.0103 0.7365 0.7595 0.060 Uiso 1 1 calc R . . H59B H 0.0511 0.7356 0.8326 0.060 Uiso 1 1 calc R . . C60 C -0.0213(3) 0.8144(2) 0.8078(2) 0.0327(10) Uani 1 1 d U A . H60A H -0.0566 0.8281 0.7685 0.039 Uiso 1 1 calc R . . H60B H -0.0528 0.7985 0.8371 0.039 Uiso 1 1 calc R . . C61 C 0.3817(3) 1.1682(3) 0.9164(3) 0.0416(11) Uani 1 1 d U . . H61A H 0.3434 1.1982 0.9280 0.050 Uiso 1 1 calc R A . H61B H 0.3891 1.1796 0.8742 0.050 Uiso 1 1 calc R . . C62 C 0.4579(3) 1.1707(3) 0.9634(3) 0.0519(14) Uani 1 1 d U A . H62A H 0.4498 1.1856 1.0044 0.062 Uiso 1 1 calc R . . H62B H 0.4948 1.2004 0.9493 0.062 Uiso 1 1 calc R . . C63 C 0.4888(3) 1.1018(3) 0.9678(3) 0.0485(13) Uani 1 1 d U . . H63A H 0.5391 1.0996 0.9546 0.058 Uiso 1 1 calc R A . H63B H 0.4960 1.0854 1.0110 0.058 Uiso 1 1 calc R . . C64 C 0.4275(3) 1.0638(3) 0.9243(3) 0.0440(12) Uani 1 1 d U A . H64A H 0.4415 1.0582 0.8832 0.053 Uiso 1 1 calc R . . H64B H 0.4208 1.0207 0.9419 0.053 Uiso 1 1 calc R . . O6 O 0.0182(4) 0.8065(3) 0.6250(3) 0.1027(19) Uani 1 1 d DU . . C65 C 0.0745(5) 0.8424(4) 0.5980(4) 0.092(2) Uani 1 1 d DU . . H65A H 0.1012 0.8753 0.6276 0.110 Uiso 1 1 calc R . . H65B H 0.1140 0.8130 0.5873 0.110 Uiso 1 1 calc R . . C66 C 0.0295(5) 0.8722(5) 0.5429(4) 0.098(3) Uani 1 1 d DU . . H66A H 0.0213 0.8423 0.5069 0.118 Uiso 1 1 calc R . . H66B H 0.0551 0.9119 0.5322 0.118 Uiso 1 1 calc R . . C67 C -0.0475(5) 0.8879(5) 0.5619(5) 0.103(3) Uani 1 1 d DU . . H67A H -0.0458 0.9316 0.5803 0.124 Uiso 1 1 calc R . . H67B H -0.0915 0.8856 0.5253 0.124 Uiso 1 1 calc R . . C68 C -0.0550(5) 0.8403(5) 0.6065(5) 0.102(3) Uani 1 1 d DU . . H68A H -0.0968 0.8096 0.5883 0.123 Uiso 1 1 calc R . . H68B H -0.0689 0.8609 0.6434 0.123 Uiso 1 1 calc R . . O7 O 0.2650(10) 1.0430(6) 0.5364(7) 0.249(5) Uani 1 1 d DU . . C69 C 0.2027(7) 0.9952(9) 0.5200(9) 0.217(5) Uani 1 1 d DU . . H69A H 0.1671 0.9982 0.5494 0.261 Uiso 1 1 calc R . . H69B H 0.1722 1.0033 0.4773 0.261 Uiso 1 1 calc R . . C70 C 0.2363(10) 0.9344(6) 0.5234(10) 0.224(5) Uani 1 1 d DU . . H70A H 0.2180 0.9107 0.4839 0.269 Uiso 1 1 calc R . . H70B H 0.2227 0.9092 0.5579 0.269 Uiso 1 1 calc R . . C71 C 0.3249(9) 0.9454(8) 0.5352(9) 0.223(6) Uani 1 1 d DU . . H71A H 0.3498 0.9339 0.5787 0.268 Uiso 1 1 calc R . . H71B H 0.3481 0.9187 0.5066 0.268 Uiso 1 1 calc R . . C72 C 0.3355(8) 1.0116(9) 0.5244(9) 0.224(5) Uani 1 1 d DU . . H72A H 0.3405 1.0190 0.4808 0.269 Uiso 1 1 calc R . . H72B H 0.3827 1.0282 0.5530 0.269 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 Nd1 0.01697(10) 0.01856(9) 0.02709(11) 0.00464(8) 0.00123(8) -0.00001(8) Nd2 0.02041(10) 0.01540(9) 0.02093(10) 0.00380(7) 0.00408(8) -0.00049(7) Nd3 0.02014(10) 0.01692(9) 0.01974(9) 0.00135(7) 0.00444(8) -0.00090(7) Nd4 0.02129(11) 0.01848(9) 0.02911(11) 0.00159(8) 0.01030(9) -0.00038(8) Se1 0.0229(2) 0.01726(17) 0.0346(2) -0.00042(15) 0.01177(17) 0.00033(15) Se2 0.0184(2) 0.0241(2) 0.0366(2) 0.00524(17) 0.00490(17) -0.00071(15) Se3 0.0325(2) 0.0288(2) 0.0266(2) 0.01029(17) -0.00345(18) -0.00556(18) Se4 0.0226(2) 0.01814(17) 0.02628(19) 0.00260(14) 0.00441(16) -0.00173(15) Se5 0.0302(2) 0.01684(17) 0.0272(2) 0.00174(15) 0.00952(17) 0.00033(15) Se6 0.0244(2) 0.02199(18) 0.0266(2) 0.00034(15) -0.00062(17) -0.00212(16) Se7 0.0287(2) 0.01901(18) 0.02164(18) -0.00054(14) 0.00683(16) -0.00429(15) Se8 0.0483(3) 0.0245(2) 0.0452(3) 0.00204(19) 0.0305(2) 0.0031(2) S9A 0.0186(4) 0.0170(4) 0.0230(4) 0.0046(3) 0.0054(3) 0.0015(3) Se9B 0.0186(4) 0.0170(4) 0.0230(4) 0.0046(3) 0.0054(3) 0.0015(3) O1 0.0191(13) 0.0179(12) 0.0258(13) 0.0032(10) 0.0052(11) 0.0007(10) O3 0.0298(16) 0.0196(13) 0.0304(15) 0.0072(11) 0.0041(13) 0.0002(11) O4 0.0355(17) 0.0270(15) 0.0309(15) -0.0068(12) 0.0153(13) -0.0098(13) O5 0.0241(16) 0.0313(16) 0.057(2) 0.0083(15) 0.0163(15) -0.0016(13) C1 0.027(2) 0.0184(17) 0.031(2) -0.0020(15) 0.0067(17) 0.0035(15) C2 0.028(2) 0.031(2) 0.032(2) 0.0005(17) 0.0078(18) 0.0023(17) C3 0.033(2) 0.040(2) 0.040(2) 0.003(2) 0.014(2) 0.0117(19) C4 0.047(3) 0.030(2) 0.045(3) -0.008(2) 0.011(2) 0.013(2) C5 0.042(3) 0.020(2) 0.072(4) -0.011(2) 0.010(3) -0.0015(19) C6 0.030(2) 0.027(2) 0.060(3) -0.006(2) 0.009(2) 0.0000(18) C7 0.022(2) 0.031(2) 0.029(2) 0.0039(16) 0.0030(16) -0.0005(16) C8 0.036(3) 0.035(2) 0.043(3) -0.005(2) -0.002(2) 0.005(2) C9 0.065(4) 0.036(3) 0.054(3) -0.008(2) -0.001(3) 0.006(3) C10 0.059(3) 0.040(3) 0.035(2) -0.004(2) 0.007(2) -0.015(2) C11 0.034(3) 0.053(3) 0.040(3) 0.003(2) 0.002(2) -0.014(2) C12 0.026(2) 0.038(2) 0.037(2) 0.0056(19) 0.0016(19) -0.0019(18) C13 0.025(2) 0.032(2) 0.073(3) 0.022(2) 0.003(2) 0.0015(19) C14 0.038(3) 0.025(2) 0.097(4) 0.006(3) 0.024(3) 0.007(2) C15 0.062(4) 0.043(3) 0.131(5) 0.003(3) 0.048(4) 0.006(3) C16 0.045(3) 0.040(3) 0.148(6) 0.035(4) 0.034(4) 0.019(3) C17 0.055(4) 0.050(4) 0.142(5) 0.041(4) 0.007(4) 0.013(3) C18 0.041(3) 0.040(3) 0.108(4) 0.038(3) -0.014(3) -0.002(2) C19 0.0212(19) 0.0207(17) 0.032(2) 0.0063(15) 0.0061(16) 0.0007(15) C20 0.026(2) 0.028(2) 0.031(2) 0.0053(16) 0.0075(18) -0.0006(16) C21 0.028(2) 0.038(2) 0.033(2) 0.0074(18) 0.0097(19) 0.0028(19) C22 0.032(2) 0.038(2) 0.044(3) 0.017(2) 0.013(2) 0.002(2) C23 0.036(3) 0.024(2) 0.053(3) 0.0143(19) 0.006(2) -0.0033(18) C24 0.033(2) 0.0232(19) 0.041(2) 0.0071(17) 0.003(2) -0.0039(17) C25 0.049(3) 0.0243(19) 0.030(2) -0.0072(16) 0.021(2) -0.0130(19) C26 0.077(4) 0.035(3) 0.066(4) -0.018(3) 0.036(3) -0.009(3) C27 0.109(5) 0.045(3) 0.094(5) -0.038(3) 0.042(4) -0.022(3) C28 0.101(5) 0.072(4) 0.094(5) -0.048(4) 0.042(4) -0.052(4) C29 0.062(4) 0.104(5) 0.089(5) -0.053(4) 0.026(4) -0.036(4) C30 0.048(3) 0.063(3) 0.056(3) -0.030(3) 0.015(3) -0.016(3) C31 0.052(3) 0.0200(19) 0.031(2) 0.0016(17) -0.008(2) -0.0045(19) C32 0.076(4) 0.034(2) 0.026(2) 0.0004(19) 0.000(2) -0.019(3) C33 0.120(5) 0.037(3) 0.033(3) 0.004(2) 0.002(3) -0.023(3) C34 0.134(6) 0.038(3) 0.043(3) 0.006(3) -0.025(3) -0.008(4) C35 0.095(4) 0.037(3) 0.058(4) 0.001(3) -0.037(3) 0.003(3) C36 0.058(3) 0.026(2) 0.050(3) -0.001(2) -0.022(3) 0.004(2) C37 0.048(3) 0.032(2) 0.0204(18) -0.0011(16) 0.0058(18) -0.015(2) C38 0.061(3) 0.053(3) 0.033(2) -0.001(2) 0.020(2) -0.007(3) C39 0.084(4) 0.071(4) 0.037(3) -0.002(3) 0.030(3) -0.008(3) C40 0.088(4) 0.065(4) 0.030(2) 0.002(2) 0.023(3) -0.027(3) C41 0.081(4) 0.051(3) 0.032(3) 0.010(2) 0.004(3) -0.015(3) C42 0.070(4) 0.043(3) 0.025(2) 0.003(2) 0.008(2) -0.007(2) C43 0.033(2) 0.027(2) 0.034(2) 0.0028(17) 0.0141(19) 0.0023(18) C44 0.038(3) 0.030(2) 0.037(2) 0.0007(18) 0.019(2) 0.0005(19) C45 0.042(3) 0.040(2) 0.042(3) -0.001(2) 0.022(2) -0.003(2) C46 0.048(3) 0.039(2) 0.039(3) 0.005(2) 0.016(2) -0.008(2) C47 0.047(3) 0.031(2) 0.046(3) 0.010(2) 0.013(2) 0.001(2) C48 0.042(3) 0.032(2) 0.050(3) 0.006(2) 0.022(2) 0.008(2) O2A 0.0255(15) 0.0360(17) 0.059(2) 0.0190(15) 0.0057(14) 0.0064(13) C49A 0.024(3) 0.043(3) 0.066(3) 0.011(3) 0.001(3) 0.000(3) C50A 0.023(3) 0.053(4) 0.055(3) 0.006(3) 0.002(3) 0.005(3) C51A 0.028(3) 0.055(4) 0.055(3) 0.009(4) 0.007(3) 0.009(3) C52A 0.026(3) 0.049(3) 0.058(3) 0.018(3) 0.012(2) 0.009(3) O2B 0.0255(15) 0.0360(17) 0.059(2) 0.0190(15) 0.0057(14) 0.0064(13) C49B 0.024(3) 0.043(3) 0.066(3) 0.011(3) 0.001(3) 0.000(3) C50B 0.023(3) 0.053(4) 0.055(3) 0.006(3) 0.002(3) 0.005(3) C51B 0.028(3) 0.055(4) 0.055(3) 0.009(4) 0.007(3) 0.009(3) C52B 0.026(3) 0.049(3) 0.058(3) 0.018(3) 0.012(2) 0.009(3) C53 0.035(2) 0.0251(19) 0.032(2) 0.0116(16) 0.0075(19) 0.0035(17) C54 0.042(3) 0.025(2) 0.042(2) 0.0141(18) 0.010(2) 0.0049(19) C55 0.047(3) 0.025(2) 0.043(3) 0.0090(18) 0.008(2) 0.000(2) C56 0.046(3) 0.0197(18) 0.036(2) 0.0005(16) 0.008(2) -0.0033(18) C57 0.044(3) 0.037(2) 0.039(2) -0.008(2) 0.023(2) -0.012(2) C58 0.048(3) 0.046(3) 0.046(3) -0.017(2) 0.022(2) -0.008(2) C59 0.061(3) 0.032(2) 0.061(3) -0.015(2) 0.025(3) -0.014(2) C60 0.034(2) 0.031(2) 0.033(2) -0.0063(18) 0.0076(19) -0.0106(18) C61 0.037(3) 0.036(2) 0.053(3) 0.005(2) 0.013(2) -0.011(2) C62 0.040(3) 0.060(3) 0.056(3) -0.008(3) 0.012(3) -0.008(3) C63 0.031(3) 0.071(4) 0.047(3) 0.008(3) 0.016(2) 0.004(2) C64 0.027(2) 0.044(3) 0.066(3) 0.009(2) 0.020(2) 0.005(2) O6 0.099(4) 0.094(4) 0.109(4) 0.016(3) 0.008(4) -0.017(3) C65 0.080(5) 0.075(5) 0.112(6) 0.015(4) 0.001(4) -0.013(4) C66 0.097(5) 0.105(6) 0.093(5) 0.019(4) 0.020(4) -0.001(5) C67 0.097(5) 0.114(6) 0.100(6) 0.022(5) 0.023(5) 0.015(5) C68 0.103(5) 0.099(6) 0.114(6) 0.018(5) 0.046(5) 0.011(5) O7 0.255(9) 0.237(8) 0.229(8) -0.037(8) -0.004(8) 0.027(7) C69 0.232(8) 0.228(9) 0.195(9) -0.020(9) 0.053(8) 0.038(7) C70 0.233(9) 0.219(8) 0.216(9) 0.055(8) 0.037(9) 0.042(7) C71 0.221(8) 0.229(9) 0.201(9) 0.015(9) 0.002(8) 0.037(8) C72 0.229(8) 0.232(9) 0.186(9) -0.023(9) -0.013(8) 0.018(7) _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 Nd1 O1 2.210(3) . ? Nd1 O2A 2.457(3) . ? Nd1 Se6 2.9247(5) 3_577 ? Nd1 Se9B 2.9516(8) 3_577 ? Nd1 S9A 2.9516(8) 3_577 ? Nd1 Se1 3.0203(5) . ? Nd1 Se3 3.0439(5) . ? Nd1 Se2 3.1382(5) . ? Nd1 Nd3 3.8075(4) . ? Nd1 Nd2 3.9198(4) . ? Nd2 O1 2.217(3) . ? Nd2 O3 2.517(3) . ? Nd2 S9A 2.9416(8) . ? Nd2 Se5 2.9920(5) . ? Nd2 Se3 3.0186(5) . ? Nd2 Se7 3.0243(5) 3_577 ? Nd2 Se4 3.0458(5) . ? Nd2 Nd3 3.8302(3) . ? Nd3 O1 2.267(3) . ? Nd3 O4 2.522(3) . ? Nd3 Se9B 2.9116(8) 3_577 ? Nd3 S9A 2.9116(8) 3_577 ? Nd3 Se5 3.0005(5) . ? Nd3 Se6 3.0534(5) . ? Nd3 Se1 3.0991(5) . ? Nd3 S9A 3.1261(8) . ? Nd3 Se7 3.4413(5) . ? Nd4 O5 2.454(3) . ? Nd4 Se8 2.9270(5) . ? Nd4 Se9B 2.9591(8) 3_577 ? Nd4 S9A 2.9591(8) 3_577 ? Nd4 Se2 2.9727(5) . ? Nd4 Se4 3.0229(5) 3_577 ? Nd4 Se1 3.0399(5) . ? Nd4 Se7 3.0761(5) . ? Se1 C1 1.917(4) . ? Se2 C7 1.929(5) . ? Se3 C13 1.911(6) . ? Se4 C19 1.923(4) . ? Se4 Nd4 3.0230(5) 3_577 ? Se5 C25 1.904(5) . ? Se6 C31 1.916(5) . ? Se6 Nd1 2.9248(5) 3_577 ? Se7 C37 1.943(4) . ? Se7 Nd2 3.0242(5) 3_577 ? Se8 C43 1.915(4) . ? S9A Nd3 2.9116(8) 3_577 ? S9A Nd1 2.9516(8) 3_577 ? S9A Nd4 2.9591(8) 3_577 ? O3 C56 1.453(5) . ? O3 C53 1.457(5) . ? O4 C60 1.449(5) . ? O4 C57 1.449(5) . ? O5 C61 1.442(6) . ? O5 C64 1.468(6) . ? C1 C2 1.387(6) . ? C1 C6 1.394(6) . ? C2 C3 1.393(6) . ? C2 H2 0.9500 . ? C3 C4 1.371(8) . ? C3 H3 0.9500 . ? C4 C5 1.376(8) . ? C4 H4 0.9500 . ? C5 C6 1.392(7) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.374(7) . ? C7 C12 1.384(7) . ? C8 C9 1.386(8) . ? C8 H8 0.9500 . ? C9 C10 1.383(9) . ? C9 H9 0.9500 . ? C10 C11 1.374(8) . ? C10 H10 0.9500 . ? C11 C12 1.398(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.368(9) . ? C13 C18 1.412(8) . ? C14 C15 1.423(8) . ? C14 H14 0.9500 . ? C15 C16 1.460(12) . ? C15 H15 0.9500 . ? C16 C17 1.302(13) . ? C16 H16 0.9500 . ? C17 C18 1.328(10) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.383(6) . ? C19 C24 1.393(6) . ? C20 C21 1.403(6) . ? C20 H20 0.9500 . ? C21 C22 1.369(7) . ? C21 H21 0.9500 . ? C22 C23 1.383(8) . ? C22 H22 0.9500 . ? C23 C24 1.377(7) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.365(8) . ? C25 C26 1.389(7) . ? C26 C27 1.379(9) . ? C26 H26 0.9500 . ? C27 C28 1.339(12) . ? C27 H27 0.9500 . ? C28 C29 1.361(12) . ? C28 H28 0.9500 . ? C29 C30 1.398(9) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.390(8) . ? C31 C36 1.400(8) . ? C32 C33 1.395(8) . ? C32 H32 0.9500 . ? C33 C34 1.375(12) . ? C33 H33 0.9500 . ? C34 C35 1.362(12) . ? C34 H34 0.9500 . ? C35 C36 1.397(9) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.388(8) . ? C37 C42 1.390(8) . ? C38 C39 1.384(8) . ? C38 H38 0.9500 . ? C39 C40 1.367(10) . ? C39 H39 0.9500 . ? C40 C41 1.374(10) . ? C40 H40 0.9500 . ? C41 C42 1.402(7) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.390(7) . ? C43 C44 1.392(6) . ? C44 C45 1.382(6) . ? C44 H44 0.9500 . ? C45 C46 1.371(7) . ? C45 H45 0.9500 . ? C46 C47 1.387(8) . ? C46 H46 0.9500 . ? C47 C48 1.384(7) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? O2A C49A 1.457(9) . ? O2A C52A 1.461(8) . ? C49A C50A 1.530(12) . ? C49A H49A 0.9900 . ? C49A H49B 0.9900 . ? C50A C51A 1.502(12) . ? C50A H50A 0.9900 . ? C50A H50B 0.9900 . ? C51A C52A 1.512(12) . ? C51A H51A 0.9900 . ? C51A H51B 0.9900 . ? C52A H52A 0.9900 . ? C52A H52B 0.9900 . ? C49B C50B 1.511(12) . ? C49B H49C 0.9900 . ? C49B H49D 0.9900 . ? C50B C51B 1.507(12) . ? C50B H50C 0.9900 . ? C50B H50D 0.9900 . ? C51B C52B 1.518(12) . ? C51B H51C 0.9900 . ? C51B H51D 0.9900 . ? C52B H52C 0.9900 . ? C52B H52D 0.9900 . ? C53 C54 1.512(6) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.509(8) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.521(6) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.506(7) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C59 1.564(8) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.500(7) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.508(8) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.524(9) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.503(9) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? O6 C68 1.447(8) . ? O6 C65 1.461(8) . ? C65 C66 1.436(9) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.534(11) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.415(9) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? O7 C69 1.465(9) . ? O7 C72 1.474(10) . ? C69 C70 1.388(10) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C71 1.541(13) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.412(10) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Nd1 O2A 125.00(11) . . ? O1 Nd1 Se6 108.39(7) . 3_577 ? O2A Nd1 Se6 116.97(10) . 3_577 ? O1 Nd1 Se9B 74.73(7) . 3_577 ? O2A Nd1 Se9B 150.22(8) . 3_577 ? Se6 Nd1 Se9B 68.137(19) 3_577 3_577 ? O1 Nd1 S9A 74.73(7) . 3_577 ? O2A Nd1 S9A 150.22(8) . 3_577 ? Se6 Nd1 S9A 68.137(19) 3_577 3_577 ? Se9B Nd1 S9A 0.00(4) 3_577 3_577 ? O1 Nd1 Se1 75.87(7) . . ? O2A Nd1 Se1 93.01(10) . . ? Se6 Nd1 Se1 133.486(14) 3_577 . ? Se9B Nd1 Se1 68.786(18) 3_577 . ? S9A Nd1 Se1 68.786(18) 3_577 . ? O1 Nd1 Se3 76.54(7) . . ? O2A Nd1 Se3 75.34(9) . . ? Se6 Nd1 Se3 88.435(15) 3_577 . ? Se9B Nd1 Se3 134.17(2) 3_577 . ? S9A Nd1 Se3 134.17(2) 3_577 . ? Se1 Nd1 Se3 135.431(15) . . ? O1 Nd1 Se2 141.76(7) . . ? O2A Nd1 Se2 71.15(8) . . ? Se6 Nd1 Se2 87.721(14) 3_577 . ? Se9B Nd1 Se2 80.070(18) 3_577 . ? S9A Nd1 Se2 80.070(18) 3_577 . ? Se1 Nd1 Se2 68.336(13) . . ? Se3 Nd1 Se2 139.971(15) . . ? O1 Nd1 Nd3 32.19(7) . . ? O2A Nd1 Nd3 136.02(10) . . ? Se6 Nd1 Nd3 106.981(11) 3_577 . ? Se9B Nd1 Nd3 49.048(17) 3_577 . ? S9A Nd1 Nd3 49.048(17) 3_577 . ? Se1 Nd1 Nd3 52.457(10) . . ? Se3 Nd1 Nd3 108.675(12) . . ? Se2 Nd1 Nd3 110.538(12) . . ? O1 Nd1 Nd2 27.73(7) . . ? O2A Nd1 Nd2 112.93(8) . . ? Se6 Nd1 Nd2 98.524(11) 3_577 . ? Se9B Nd1 Nd2 94.163(17) 3_577 . ? S9A Nd1 Nd2 94.163(17) 3_577 . ? Se1 Nd1 Nd2 101.248(10) . . ? Se3 Nd1 Nd2 49.434(10) . . ? Se2 Nd1 Nd2 169.325(12) . . ? Nd3 Nd1 Nd2 59.408(6) . . ? O1 Nd2 O3 126.36(10) . . ? O1 Nd2 S9A 73.82(7) . . ? O3 Nd2 S9A 151.83(8) . . ? O1 Nd2 Se5 65.35(7) . . ? O3 Nd2 Se5 83.42(7) . . ? S9A Nd2 Se5 89.853(19) . . ? O1 Nd2 Se3 77.01(8) . . ? O3 Nd2 Se3 81.80(7) . . ? S9A Nd2 Se3 124.92(2) . . ? Se5 Nd2 Se3 118.226(15) . . ? O1 Nd2 Se7 107.18(7) . 3_577 ? O3 Nd2 Se7 117.21(7) . 3_577 ? S9A Nd2 Se7 65.217(18) . 3_577 ? Se5 Nd2 Se7 154.951(14) . 3_577 ? Se3 Nd2 Se7 80.738(15) . 3_577 ? O1 Nd2 Se4 138.54(8) . . ? O3 Nd2 Se4 77.89(7) . . ? S9A Nd2 Se4 74.596(18) . . ? Se5 Nd2 Se4 88.491(13) . . ? Se3 Nd2 Se4 144.162(14) . . ? Se7 Nd2 Se4 82.732(13) 3_577 . ? O1 Nd2 Nd3 31.72(7) . . ? O3 Nd2 Nd3 132.60(7) . . ? S9A Nd2 Nd3 53.032(16) . . ? Se5 Nd2 Nd3 50.367(10) . . ? Se3 Nd2 Nd3 108.669(12) . . ? Se7 Nd2 Nd3 110.142(10) 3_577 . ? Se4 Nd2 Nd3 106.833(10) . . ? O1 Nd2 Nd1 27.64(8) . . ? O3 Nd2 Nd1 117.61(7) . . ? S9A Nd2 Nd1 89.262(17) . . ? Se5 Nd2 Nd1 87.562(10) . . ? Se3 Nd2 Nd1 50.000(10) . . ? Se7 Nd2 Nd1 94.187(11) 3_577 . ? Se4 Nd2 Nd1 163.390(11) . . ? Nd3 Nd2 Nd1 58.836(6) . . ? O1 Nd3 O4 133.37(10) . . ? O1 Nd3 Se9B 74.82(7) . 3_577 ? O4 Nd3 Se9B 127.36(7) . 3_577 ? O1 Nd3 S9A 74.82(7) . 3_577 ? O4 Nd3 S9A 127.36(7) . 3_577 ? Se9B Nd3 S9A 0.00(4) 3_577 3_577 ? O1 Nd3 Se5 64.72(7) . . ? O4 Nd3 Se5 80.20(7) . . ? Se9B Nd3 Se5 138.918(19) 3_577 . ? S9A Nd3 Se5 138.918(19) 3_577 . ? O1 Nd3 Se6 129.17(7) . . ? O4 Nd3 Se6 78.89(8) . . ? Se9B Nd3 Se6 120.480(19) 3_577 . ? S9A Nd3 Se6 120.480(19) 3_577 . ? Se5 Nd3 Se6 91.821(13) . . ? O1 Nd3 Se1 73.48(7) . . ? O4 Nd3 Se1 78.90(8) . . ? Se9B Nd3 Se1 68.211(18) 3_577 . ? S9A Nd3 Se1 68.211(18) 3_577 . ? Se5 Nd3 Se1 92.827(13) . . ? Se6 Nd3 Se1 156.167(14) . . ? O1 Nd3 S9A 69.44(7) . . ? O4 Nd3 S9A 140.32(8) . . ? Se9B Nd3 S9A 86.15(2) 3_577 . ? S9A Nd3 S9A 86.15(2) 3_577 . ? Se5 Nd3 S9A 86.284(17) . . ? Se6 Nd3 S9A 64.365(19) . . ? Se1 Nd3 S9A 139.281(19) . . ? O1 Nd3 Se7 132.19(7) . . ? O4 Nd3 Se7 72.82(7) . . ? Se9B Nd3 Se7 60.133(17) 3_577 . ? S9A Nd3 Se7 60.133(17) 3_577 . ? Se5 Nd3 Se7 152.151(12) . . ? Se6 Nd3 Se7 89.669(13) . . ? Se1 Nd3 Se7 75.580(12) . . ? S9A Nd3 Se7 119.084(17) . . ? O1 Nd3 Nd1 31.29(7) . . ? O4 Nd3 Nd1 127.97(8) . . ? Se9B Nd3 Nd1 49.965(16) 3_577 . ? S9A Nd3 Nd1 49.965(16) 3_577 . ? Se5 Nd3 Nd1 89.547(11) . . ? Se6 Nd3 Nd1 152.840(11) . . ? Se1 Nd3 Nd1 50.602(10) . . ? S9A Nd3 Nd1 88.680(17) . . ? Se7 Nd3 Nd1 101.531(11) . . ? O1 Nd3 Nd2 30.94(7) . . ? O4 Nd3 Nd2 130.36(7) . . ? Se9B Nd3 Nd2 96.717(17) 3_577 . ? S9A Nd3 Nd2 96.717(17) 3_577 . ? Se5 Nd3 Nd2 50.171(9) . . ? Se6 Nd3 Nd2 99.168(11) . . ? Se1 Nd3 Nd2 101.742(10) . . ? S9A Nd3 Nd2 48.748(15) . . ? Se7 Nd3 Nd2 156.294(10) . . ? Nd1 Nd3 Nd2 61.756(7) . . ? O5 Nd4 Se8 80.19(9) . . ? O5 Nd4 Se9B 145.25(9) . 3_577 ? Se8 Nd4 Se9B 133.95(2) . 3_577 ? O5 Nd4 S9A 145.25(9) . 3_577 ? Se8 Nd4 S9A 133.95(2) . 3_577 ? Se9B Nd4 S9A 0.00(3) 3_577 3_577 ? O5 Nd4 Se2 80.42(9) . . ? Se8 Nd4 Se2 106.290(16) . . ? Se9B Nd4 Se2 82.726(19) 3_577 . ? S9A Nd4 Se2 82.726(19) 3_577 . ? O5 Nd4 Se4 80.86(8) . 3_577 ? Se8 Nd4 Se4 139.413(14) . 3_577 ? Se9B Nd4 Se4 74.690(17) 3_577 3_577 ? S9A Nd4 Se4 74.690(17) 3_577 3_577 ? Se2 Nd4 Se4 105.464(14) . 3_577 ? O5 Nd4 Se1 131.58(8) . . ? Se8 Nd4 Se1 72.573(13) . . ? Se9B Nd4 Se1 68.429(17) 3_577 . ? S9A Nd4 Se1 68.429(17) 3_577 . ? Se2 Nd4 Se1 70.256(13) . . ? Se4 Nd4 Se1 143.118(13) 3_577 . ? O5 Nd4 Se7 136.23(9) . . ? Se8 Nd4 Se7 87.191(16) . . ? Se9B Nd4 Se7 64.358(19) 3_577 . ? S9A Nd4 Se7 64.358(19) 3_577 . ? Se2 Nd4 Se7 143.203(13) . . ? Se4 Nd4 Se7 82.248(13) 3_577 . ? Se1 Nd4 Se7 82.105(13) . . ? C1 Se1 Nd1 119.13(13) . . ? C1 Se1 Nd4 131.77(13) . . ? Nd1 Se1 Nd4 91.597(13) . . ? C1 Se1 Nd3 123.92(14) . . ? Nd1 Se1 Nd3 76.941(11) . . ? Nd4 Se1 Nd3 97.290(13) . . ? C7 Se2 Nd4 109.87(13) . . ? C7 Se2 Nd1 122.95(13) . . ? Nd4 Se2 Nd1 90.583(14) . . ? C13 Se3 Nd2 96.02(18) . . ? C13 Se3 Nd1 93.24(17) . . ? Nd2 Se3 Nd1 80.566(13) . . ? C19 Se4 Nd4 107.76(13) . 3_577 ? C19 Se4 Nd2 101.57(13) . . ? Nd4 Se4 Nd2 90.371(13) 3_577 . ? C25 Se5 Nd2 125.35(13) . . ? C25 Se5 Nd3 128.06(15) . . ? Nd2 Se5 Nd3 79.462(12) . . ? C31 Se6 Nd1 102.48(14) . 3_577 ? C31 Se6 Nd3 122.71(18) . . ? Nd1 Se6 Nd3 94.115(13) 3_577 . ? C37 Se7 Nd2 119.95(16) . 3_577 ? C37 Se7 Nd4 116.60(16) . . ? Nd2 Se7 Nd4 89.775(13) 3_577 . ? C37 Se7 Nd3 138.16(14) . . ? Nd2 Se7 Nd3 89.928(12) 3_577 . ? Nd4 Se7 Nd3 89.815(12) . . ? C43 Se8 Nd4 108.59(14) . . ? Nd3 S9A Nd2 102.92(3) 3_577 . ? Nd3 S9A Nd1 80.99(2) 3_577 3_577 ? Nd2 S9A Nd1 169.71(3) . 3_577 ? Nd3 S9A Nd4 103.43(2) 3_577 3_577 ? Nd2 S9A Nd4 93.71(2) . 3_577 ? Nd1 S9A Nd4 94.62(2) 3_577 3_577 ? Nd3 S9A Nd3 93.85(2) 3_577 . ? Nd2 S9A Nd3 78.22(2) . . ? Nd1 S9A Nd3 92.10(2) 3_577 . ? Nd4 S9A Nd3 162.23(3) 3_577 . ? Nd1 O1 Nd2 124.63(13) . . ? Nd1 O1 Nd3 116.52(12) . . ? Nd2 O1 Nd3 117.34(12) . . ? C56 O3 C53 108.6(3) . . ? C56 O3 Nd2 122.9(3) . . ? C53 O3 Nd2 128.5(3) . . ? C60 O4 C57 104.1(3) . . ? C60 O4 Nd3 124.5(2) . . ? C57 O4 Nd3 131.0(3) . . ? C61 O5 C64 104.6(4) . . ? C61 O5 Nd4 136.0(3) . . ? C64 O5 Nd4 119.1(3) . . ? C2 C1 C6 119.5(4) . . ? C2 C1 Se1 121.4(3) . . ? C6 C1 Se1 119.1(3) . . ? C1 C2 C3 119.9(4) . . ? C1 C2 H2 120.1 . . ? C3 C2 H2 120.1 . . ? C4 C3 C2 120.3(5) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C3 C4 C5 120.4(4) . . ? C3 C4 H4 119.8 . . ? C5 C4 H4 119.8 . . ? C4 C5 C6 120.1(5) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 119.8(5) . . ? C5 C6 H6 120.1 . . ? C1 C6 H6 120.1 . . ? C8 C7 C12 119.0(5) . . ? C8 C7 Se2 122.3(4) . . ? C12 C7 Se2 118.5(4) . . ? C7 C8 C9 120.2(5) . . ? C7 C8 H8 119.9 . . ? C9 C8 H8 119.9 . . ? C10 C9 C8 121.2(6) . . ? C10 C9 H9 119.4 . . ? C8 C9 H9 119.4 . . ? C11 C10 C9 118.7(5) . . ? C11 C10 H10 120.7 . . ? C9 C10 H10 120.7 . . ? C10 C11 C12 120.3(5) . . ? C10 C11 H11 119.8 . . ? C12 C11 H11 119.8 . . ? C7 C12 C11 120.5(5) . . ? C7 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? C14 C13 C18 119.8(6) . . ? C14 C13 Se3 123.4(4) . . ? C18 C13 Se3 116.8(6) . . ? C13 C14 C15 118.4(7) . . ? C13 C14 H14 120.8 . . ? C15 C14 H14 120.8 . . ? C14 C15 C16 116.4(8) . . ? C14 C15 H15 121.8 . . ? C16 C15 H15 121.8 . . ? C17 C16 C15 123.4(7) . . ? C17 C16 H16 118.3 . . ? C15 C16 H16 118.3 . . ? C16 C17 C18 118.8(8) . . ? C16 C17 H17 120.6 . . ? C18 C17 H17 120.6 . . ? C17 C18 C13 123.0(9) . . ? C17 C18 H18 118.5 . . ? C13 C18 H18 118.5 . . ? C20 C19 C24 118.1(4) . . ? C20 C19 Se4 121.9(3) . . ? C24 C19 Se4 120.0(3) . . ? C19 C20 C21 120.8(4) . . ? C19 C20 H20 119.6 . . ? C21 C20 H20 119.6 . . ? C22 C21 C20 120.1(5) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C21 C22 C23 119.4(4) . . ? C21 C22 H22 120.3 . . ? C23 C22 H22 120.3 . . ? C24 C23 C22 120.7(5) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C19 120.9(5) . . ? C23 C24 H24 119.6 . . ? C19 C24 H24 119.6 . . ? C30 C25 C26 118.9(5) . . ? C30 C25 Se5 122.0(4) . . ? C26 C25 Se5 119.0(5) . . ? C27 C26 C25 119.9(7) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C28 C27 C26 121.5(7) . . ? C28 C27 H27 119.2 . . ? C26 C27 H27 119.2 . . ? C27 C28 C29 118.9(7) . . ? C27 C28 H28 120.5 . . ? C29 C28 H28 120.5 . . ? C28 C29 C30 121.4(8) . . ? C28 C29 H29 119.3 . . ? C30 C29 H29 119.3 . . ? C25 C30 C29 119.2(6) . . ? C25 C30 H30 120.4 . . ? C29 C30 H30 120.4 . . ? C32 C31 C36 120.2(5) . . ? C32 C31 Se6 122.4(4) . . ? C36 C31 Se6 117.3(5) . . ? C31 C32 C33 119.6(7) . . ? C31 C32 H32 120.2 . . ? C33 C32 H32 120.2 . . ? C34 C33 C32 119.9(7) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C35 C34 C33 120.7(6) . . ? C35 C34 H34 119.7 . . ? C33 C34 H34 119.7 . . ? C34 C35 C36 121.0(7) . . ? C34 C35 H35 119.5 . . ? C36 C35 H35 119.5 . . ? C35 C36 C31 118.5(7) . . ? C35 C36 H36 120.8 . . ? C31 C36 H36 120.8 . . ? C38 C37 C42 119.6(5) . . ? C38 C37 Se7 120.0(4) . . ? C42 C37 Se7 120.3(4) . . ? C39 C38 C37 120.0(6) . . ? C39 C38 H38 120.0 . . ? C37 C38 H38 120.0 . . ? C40 C39 C38 120.9(6) . . ? C40 C39 H39 119.6 . . ? C38 C39 H39 119.6 . . ? C39 C40 C41 119.7(5) . . ? C39 C40 H40 120.1 . . ? C41 C40 H40 120.1 . . ? C40 C41 C42 120.6(6) . . ? C40 C41 H41 119.7 . . ? C42 C41 H41 119.7 . . ? C37 C42 C41 119.2(6) . . ? C37 C42 H42 120.4 . . ? C41 C42 H42 120.4 . . ? C48 C43 C44 117.8(4) . . ? C48 C43 Se8 122.6(3) . . ? C44 C43 Se8 119.6(3) . . ? C45 C44 C43 120.8(5) . . ? C45 C44 H44 119.6 . . ? C43 C44 H44 119.6 . . ? C46 C45 C44 120.9(5) . . ? C46 C45 H45 119.5 . . ? C44 C45 H45 119.5 . . ? C45 C46 C47 119.1(5) . . ? C45 C46 H46 120.5 . . ? C47 C46 H46 120.5 . . ? C48 C47 C46 120.2(5) . . ? C48 C47 H47 119.9 . . ? C46 C47 H47 119.9 . . ? C47 C48 C43 121.1(5) . . ? C47 C48 H48 119.4 . . ? C43 C48 H48 119.4 . . ? C49A O2A C52A 107.4(6) . . ? C49A O2A Nd1 114.7(5) . . ? C52A O2A Nd1 135.8(6) . . ? O2A C49A C50A 106.8(7) . . ? O2A C49A H49A 110.4 . . ? C50A C49A H49A 110.4 . . ? O2A C49A H49B 110.4 . . ? C50A C49A H49B 110.4 . . ? H49A C49A H49B 108.6 . . ? C51A C50A C49A 100.4(9) . . ? C51A C50A H50A 111.7 . . ? C49A C50A H50A 111.7 . . ? C51A C50A H50B 111.7 . . ? C49A C50A H50B 111.7 . . ? H50A C50A H50B 109.5 . . ? C50A C51A C52A 103.7(8) . . ? C50A C51A H51A 111.0 . . ? C52A C51A H51A 111.0 . . ? C50A C51A H51B 111.0 . . ? C52A C51A H51B 111.0 . . ? H51A C51A H51B 109.0 . . ? O2A C52A C51A 106.2(7) . . ? O2A C52A H52A 110.5 . . ? C51A C52A H52A 110.5 . . ? O2A C52A H52B 110.5 . . ? C51A C52A H52B 110.5 . . ? H52A C52A H52B 108.7 . . ? C50B C49B H49C 110.8 . . ? C50B C49B H49D 110.8 . . ? H49C C49B H49D 108.8 . . ? C51B C50B C49B 103.8(9) . . ? C51B C50B H50C 111.0 . . ? C49B C50B H50C 111.0 . . ? C51B C50B H50D 111.0 . . ? C49B C50B H50D 111.0 . . ? H50C C50B H50D 109.0 . . ? C50B C51B C52B 102.2(9) . . ? C50B C51B H51C 111.3 . . ? C52B C51B H51C 111.3 . . ? C50B C51B H51D 111.3 . . ? C52B C51B H51D 111.3 . . ? H51C C51B H51D 109.2 . . ? C51B C52B H52C 110.9 . . ? C51B C52B H52D 110.9 . . ? H52C C52B H52D 109.0 . . ? O3 C53 C54 104.1(4) . . ? O3 C53 H53A 110.9 . . ? C54 C53 H53A 110.9 . . ? O3 C53 H53B 110.9 . . ? C54 C53 H53B 110.9 . . ? H53A C53 H53B 109.0 . . ? C55 C54 C53 101.4(4) . . ? C55 C54 H54A 111.5 . . ? C53 C54 H54A 111.5 . . ? C55 C54 H54B 111.5 . . ? C53 C54 H54B 111.5 . . ? H54A C54 H54B 109.3 . . ? C54 C55 C56 102.6(4) . . ? C54 C55 H55A 111.2 . . ? C56 C55 H55A 111.2 . . ? C54 C55 H55B 111.2 . . ? C56 C55 H55B 111.2 . . ? H55A C55 H55B 109.2 . . ? O3 C56 C55 105.9(4) . . ? O3 C56 H56A 110.5 . . ? C55 C56 H56A 110.5 . . ? O3 C56 H56B 110.5 . . ? C55 C56 H56B 110.5 . . ? H56A C56 H56B 108.7 . . ? O4 C57 C58 106.4(4) . . ? O4 C57 H57A 110.4 . . ? C58 C57 H57A 110.4 . . ? O4 C57 H57B 110.4 . . ? C58 C57 H57B 110.4 . . ? H57A C57 H57B 108.6 . . ? C57 C58 C59 103.0(4) . . ? C57 C58 H58A 111.2 . . ? C59 C58 H58A 111.2 . . ? C57 C58 H58B 111.2 . . ? C59 C58 H58B 111.2 . . ? H58A C58 H58B 109.1 . . ? C60 C59 C58 104.4(4) . . ? C60 C59 H59A 110.9 . . ? C58 C59 H59A 110.9 . . ? C60 C59 H59B 110.9 . . ? C58 C59 H59B 110.9 . . ? H59A C59 H59B 108.9 . . ? O4 C60 C59 103.6(4) . . ? O4 C60 H60A 111.0 . . ? C59 C60 H60A 111.0 . . ? O4 C60 H60B 111.0 . . ? C59 C60 H60B 111.0 . . ? H60A C60 H60B 109.0 . . ? O5 C61 C62 104.6(5) . . ? O5 C61 H61A 110.8 . . ? C62 C61 H61A 110.8 . . ? O5 C61 H61B 110.8 . . ? C62 C61 H61B 110.8 . . ? H61A C61 H61B 108.9 . . ? C61 C62 C63 105.2(5) . . ? C61 C62 H62A 110.7 . . ? C63 C62 H62A 110.7 . . ? C61 C62 H62B 110.7 . . ? C63 C62 H62B 110.7 . . ? H62A C62 H62B 108.8 . . ? C64 C63 C62 104.7(5) . . ? C64 C63 H63A 110.8 . . ? C62 C63 H63A 110.8 . . ? C64 C63 H63B 110.8 . . ? C62 C63 H63B 110.8 . . ? H63A C63 H63B 108.9 . . ? O5 C64 C63 104.8(5) . . ? O5 C64 H64A 110.8 . . ? C63 C64 H64A 110.8 . . ? O5 C64 H64B 110.8 . . ? C63 C64 H64B 110.8 . . ? H64A C64 H64B 108.9 . . ? C68 O6 C65 106.3(7) . . ? C66 C65 O6 105.1(6) . . ? C66 C65 H65A 110.7 . . ? O6 C65 H65A 110.7 . . ? C66 C65 H65B 110.7 . . ? O6 C65 H65B 110.7 . . ? H65A C65 H65B 108.8 . . ? C65 C66 C67 102.9(5) . . ? C65 C66 H66A 111.2 . . ? C67 C66 H66A 111.2 . . ? C65 C66 H66B 111.2 . . ? C67 C66 H66B 111.2 . . ? H66A C66 H66B 109.1 . . ? C68 C67 C66 105.0(5) . . ? C68 C67 H67A 110.7 . . ? C66 C67 H67A 110.7 . . ? C68 C67 H67B 110.7 . . ? C66 C67 H67B 110.7 . . ? H67A C67 H67B 108.8 . . ? C67 C68 O6 108.7(6) . . ? C67 C68 H68A 109.9 . . ? O6 C68 H68A 109.9 . . ? C67 C68 H68B 109.9 . . ? O6 C68 H68B 109.9 . . ? H68A C68 H68B 108.3 . . ? C69 O7 C72 105.8(8) . . ? C70 C69 O7 108.2(7) . . ? C70 C69 H69A 110.1 . . ? O7 C69 H69A 110.1 . . ? C70 C69 H69B 110.1 . . ? O7 C69 H69B 110.1 . . ? H69A C69 H69B 108.4 . . ? C69 C70 C71 106.2(5) . . ? C69 C70 H70A 110.5 . . ? C71 C70 H70A 110.5 . . ? C69 C70 H70B 110.5 . . ? C71 C70 H70B 110.5 . . ? H70A C70 H70B 108.7 . . ? C72 C71 C70 106.3(6) . . ? C72 C71 H71A 110.5 . . ? C70 C71 H71A 110.5 . . ? C72 C71 H71B 110.5 . . ? C70 C71 H71B 110.5 . . ? H71A C71 H71B 108.7 . . ? C71 C72 O7 104.6(8) . . ? C71 C72 H72A 110.8 . . ? O7 C72 H72A 110.8 . . ? C71 C72 H72B 110.8 . . ? O7 C72 H72B 110.8 . . ? H72A C72 H72B 108.9 . . ? 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 O2A Nd1 Nd2 O1 -122.25(18) . . . . ? Se6 Nd1 Nd2 O1 113.60(15) 3_577 . . . ? Se9B Nd1 Nd2 O1 45.11(15) 3_577 . . . ? S9A Nd1 Nd2 O1 45.11(15) 3_577 . . . ? Se1 Nd1 Nd2 O1 -24.07(15) . . . . ? Se3 Nd1 Nd2 O1 -165.88(15) . . . . ? Se2 Nd1 Nd2 O1 -11.71(16) . . . . ? Nd3 Nd1 Nd2 O1 8.86(15) . . . . ? O1 Nd1 Nd2 O3 116.33(17) . . . . ? O2A Nd1 Nd2 O3 -5.92(13) . . . . ? Se6 Nd1 Nd2 O3 -130.06(8) 3_577 . . . ? Se9B Nd1 Nd2 O3 161.44(8) 3_577 . . . ? S9A Nd1 Nd2 O3 161.44(8) 3_577 . . . ? Se1 Nd1 Nd2 O3 92.26(8) . . . . ? Se3 Nd1 Nd2 O3 -49.54(8) . . . . ? Se2 Nd1 Nd2 O3 104.62(10) . . . . ? Nd3 Nd1 Nd2 O3 125.19(8) . . . . ? O1 Nd1 Nd2 S9A -54.83(15) . . . . ? O2A Nd1 Nd2 S9A -177.08(11) . . . . ? Se6 Nd1 Nd2 S9A 58.773(19) 3_577 . . . ? Se9B Nd1 Nd2 S9A -9.72(3) 3_577 . . . ? S9A Nd1 Nd2 S9A -9.72(3) 3_577 . . . ? Se1 Nd1 Nd2 S9A -78.899(19) . . . . ? Se3 Nd1 Nd2 S9A 139.30(2) . . . . ? Se2 Nd1 Nd2 S9A -66.54(6) . . . . ? Nd3 Nd1 Nd2 S9A -45.969(16) . . . . ? O1 Nd1 Nd2 Se5 35.06(15) . . . . ? O2A Nd1 Nd2 Se5 -87.20(11) . . . . ? Se6 Nd1 Nd2 Se5 148.657(13) 3_577 . . . ? Se9B Nd1 Nd2 Se5 80.165(19) 3_577 . . . ? S9A Nd1 Nd2 Se5 80.165(19) 3_577 . . . ? Se1 Nd1 Nd2 Se5 10.985(13) . . . . ? Se3 Nd1 Nd2 Se5 -130.820(17) . . . . ? Se2 Nd1 Nd2 Se5 23.35(6) . . . . ? Nd3 Nd1 Nd2 Se5 43.915(10) . . . . ? O1 Nd1 Nd2 Se3 165.88(15) . . . . ? O2A Nd1 Nd2 Se3 43.62(11) . . . . ? Se6 Nd1 Nd2 Se3 -80.523(17) 3_577 . . . ? Se9B Nd1 Nd2 Se3 -149.01(2) 3_577 . . . ? S9A Nd1 Nd2 Se3 -149.01(2) 3_577 . . . ? Se1 Nd1 Nd2 Se3 141.805(17) . . . . ? Se2 Nd1 Nd2 Se3 154.17(6) . . . . ? Nd3 Nd1 Nd2 Se3 174.736(14) . . . . ? O1 Nd1 Nd2 Se7 -119.91(15) . . . 3_577 ? O2A Nd1 Nd2 Se7 117.83(11) . . . 3_577 ? Se6 Nd1 Nd2 Se7 -6.311(14) 3_577 . . 3_577 ? Se9B Nd1 Nd2 Se7 -74.803(19) 3_577 . . 3_577 ? S9A Nd1 Nd2 Se7 -74.803(19) 3_577 . . 3_577 ? Se1 Nd1 Nd2 Se7 -143.983(13) . . . 3_577 ? Se3 Nd1 Nd2 Se7 74.211(16) . . . 3_577 ? Se2 Nd1 Nd2 Se7 -131.62(6) . . . 3_577 ? Nd3 Nd1 Nd2 Se7 -111.053(11) . . . 3_577 ? O1 Nd1 Nd2 Se4 -41.35(15) . . . . ? O2A Nd1 Nd2 Se4 -163.61(11) . . . . ? Se6 Nd1 Nd2 Se4 72.25(4) 3_577 . . . ? Se9B Nd1 Nd2 Se4 3.76(4) 3_577 . . . ? S9A Nd1 Nd2 Se4 3.76(4) 3_577 . . . ? Se1 Nd1 Nd2 Se4 -65.42(4) . . . . ? Se3 Nd1 Nd2 Se4 152.77(4) . . . . ? Se2 Nd1 Nd2 Se4 -53.06(8) . . . . ? Nd3 Nd1 Nd2 Se4 -32.49(4) . . . . ? O1 Nd1 Nd2 Nd3 -8.86(15) . . . . ? O2A Nd1 Nd2 Nd3 -131.11(11) . . . . ? Se6 Nd1 Nd2 Nd3 104.742(11) 3_577 . . . ? Se9B Nd1 Nd2 Nd3 36.249(16) 3_577 . . . ? S9A Nd1 Nd2 Nd3 36.249(16) 3_577 . . . ? Se1 Nd1 Nd2 Nd3 -32.931(10) . . . . ? Se3 Nd1 Nd2 Nd3 -174.736(14) . . . . ? Se2 Nd1 Nd2 Nd3 -20.57(6) . . . . ? O2A Nd1 Nd3 O1 84.52(18) . . . . ? Se6 Nd1 Nd3 O1 -97.70(13) 3_577 . . . ? Se9B Nd1 Nd3 O1 -136.39(13) 3_577 . . . ? S9A Nd1 Nd3 O1 -136.39(13) 3_577 . . . ? Se1 Nd1 Nd3 O1 130.01(13) . . . . ? Se3 Nd1 Nd3 O1 -3.51(13) . . . . ? Se2 Nd1 Nd3 O1 168.28(13) . . . . ? Nd2 Nd1 Nd3 O1 -7.73(13) . . . . ? O1 Nd1 Nd3 O4 -113.14(16) . . . . ? O2A Nd1 Nd3 O4 -28.63(15) . . . . ? Se6 Nd1 Nd3 O4 149.15(9) 3_577 . . . ? Se9B Nd1 Nd3 O4 110.46(9) 3_577 . . . ? S9A Nd1 Nd3 O4 110.46(9) 3_577 . . . ? Se1 Nd1 Nd3 O4 16.87(9) . . . . ? Se3 Nd1 Nd3 O4 -116.66(9) . . . . ? Se2 Nd1 Nd3 O4 55.14(9) . . . . ? Nd2 Nd1 Nd3 O4 -120.88(9) . . . . ? O1 Nd1 Nd3 Se9B 136.39(13) . . . 3_577 ? O2A Nd1 Nd3 Se9B -139.09(12) . . . 3_577 ? Se6 Nd1 Nd3 Se9B 38.69(2) 3_577 . . 3_577 ? S9A Nd1 Nd3 Se9B 0.0 3_577 . . 3_577 ? Se1 Nd1 Nd3 Se9B -93.59(2) . . . 3_577 ? Se3 Nd1 Nd3 Se9B 132.88(2) . . . 3_577 ? Se2 Nd1 Nd3 Se9B -55.32(2) . . . 3_577 ? Nd2 Nd1 Nd3 Se9B 128.66(2) . . . 3_577 ? O1 Nd1 Nd3 S9A 136.39(13) . . . 3_577 ? O2A Nd1 Nd3 S9A -139.09(12) . . . 3_577 ? Se6 Nd1 Nd3 S9A 38.69(2) 3_577 . . 3_577 ? Se9B Nd1 Nd3 S9A 0.0 3_577 . . 3_577 ? Se1 Nd1 Nd3 S9A -93.59(2) . . . 3_577 ? Se3 Nd1 Nd3 S9A 132.88(2) . . . 3_577 ? Se2 Nd1 Nd3 S9A -55.32(2) . . . 3_577 ? Nd2 Nd1 Nd3 S9A 128.66(2) . . . 3_577 ? O1 Nd1 Nd3 Se5 -35.98(13) . . . . ? O2A Nd1 Nd3 Se5 48.54(12) . . . . ? Se6 Nd1 Nd3 Se5 -133.683(14) 3_577 . . . ? Se9B Nd1 Nd3 Se5 -172.37(2) 3_577 . . . ? S9A Nd1 Nd3 Se5 -172.37(2) 3_577 . . . ? Se1 Nd1 Nd3 Se5 94.033(14) . . . . ? Se3 Nd1 Nd3 Se5 -39.492(15) . . . . ? Se2 Nd1 Nd3 Se5 132.303(13) . . . . ? Nd2 Nd1 Nd3 Se5 -43.711(9) . . . . ? O1 Nd1 Nd3 Se6 57.13(13) . . . . ? O2A Nd1 Nd3 Se6 141.65(12) . . . . ? Se6 Nd1 Nd3 Se6 -40.58(3) 3_577 . . . ? Se9B Nd1 Nd3 Se6 -79.27(3) 3_577 . . . ? S9A Nd1 Nd3 Se6 -79.27(3) 3_577 . . . ? Se1 Nd1 Nd3 Se6 -172.86(3) . . . . ? Se3 Nd1 Nd3 Se6 53.62(3) . . . . ? Se2 Nd1 Nd3 Se6 -134.59(2) . . . . ? Nd2 Nd1 Nd3 Se6 49.40(2) . . . . ? O1 Nd1 Nd3 Se1 -130.01(13) . . . . ? O2A Nd1 Nd3 Se1 -45.49(12) . . . . ? Se6 Nd1 Nd3 Se1 132.284(15) 3_577 . . . ? Se9B Nd1 Nd3 Se1 93.59(2) 3_577 . . . ? S9A Nd1 Nd3 Se1 93.59(2) 3_577 . . . ? Se3 Nd1 Nd3 Se1 -133.525(16) . . . . ? Se2 Nd1 Nd3 Se1 38.271(14) . . . . ? Nd2 Nd1 Nd3 Se1 -137.744(12) . . . . ? O1 Nd1 Nd3 S9A 50.31(13) . . . . ? O2A Nd1 Nd3 S9A 134.83(12) . . . . ? Se6 Nd1 Nd3 S9A -47.389(18) 3_577 . . . ? Se9B Nd1 Nd3 S9A -86.08(2) 3_577 . . . ? S9A Nd1 Nd3 S9A -86.08(2) 3_577 . . . ? Se1 Nd1 Nd3 S9A -179.674(18) . . . . ? Se3 Nd1 Nd3 S9A 46.801(19) . . . . ? Se2 Nd1 Nd3 S9A -141.403(17) . . . . ? Nd2 Nd1 Nd3 S9A 42.582(15) . . . . ? O1 Nd1 Nd3 Se7 169.75(13) . . . . ? O2A Nd1 Nd3 Se7 -105.73(12) . . . . ? Se6 Nd1 Nd3 Se7 72.052(14) 3_577 . . . ? Se9B Nd1 Nd3 Se7 33.36(2) 3_577 . . . ? S9A Nd1 Nd3 Se7 33.36(2) 3_577 . . . ? Se1 Nd1 Nd3 Se7 -60.233(13) . . . . ? Se3 Nd1 Nd3 Se7 166.242(14) . . . . ? Se2 Nd1 Nd3 Se7 -21.962(14) . . . . ? Nd2 Nd1 Nd3 Se7 162.023(10) . . . . ? O1 Nd1 Nd3 Nd2 7.73(13) . . . . ? O2A Nd1 Nd3 Nd2 92.25(12) . . . . ? Se6 Nd1 Nd3 Nd2 -89.971(12) 3_577 . . . ? Se9B Nd1 Nd3 Nd2 -128.66(2) 3_577 . . . ? S9A Nd1 Nd3 Nd2 -128.66(2) 3_577 . . . ? Se1 Nd1 Nd3 Nd2 137.744(12) . . . . ? Se3 Nd1 Nd3 Nd2 4.219(12) . . . . ? Se2 Nd1 Nd3 Nd2 176.015(12) . . . . ? O3 Nd2 Nd3 O1 -92.54(17) . . . . ? S9A Nd2 Nd3 O1 123.68(13) . . . . ? Se5 Nd2 Nd3 O1 -108.06(13) . . . . ? Se3 Nd2 Nd3 O1 3.56(13) . . . . ? Se7 Nd2 Nd3 O1 90.29(13) 3_577 . . . ? Se4 Nd2 Nd3 O1 178.58(13) . . . . ? Nd1 Nd2 Nd3 O1 7.81(13) . . . . ? O1 Nd2 Nd3 O4 109.58(17) . . . . ? O3 Nd2 Nd3 O4 17.04(14) . . . . ? S9A Nd2 Nd3 O4 -126.74(11) . . . . ? Se5 Nd2 Nd3 O4 1.52(10) . . . . ? Se3 Nd2 Nd3 O4 113.13(10) . . . . ? Se7 Nd2 Nd3 O4 -160.13(10) 3_577 . . . ? Se4 Nd2 Nd3 O4 -71.84(10) . . . . ? Nd1 Nd2 Nd3 O4 117.39(10) . . . . ? O1 Nd2 Nd3 Se9B -44.82(13) . . . 3_577 ? O3 Nd2 Nd3 Se9B -137.36(10) . . . 3_577 ? S9A Nd2 Nd3 Se9B 78.86(3) . . . 3_577 ? Se5 Nd2 Nd3 Se9B -152.88(2) . . . 3_577 ? Se3 Nd2 Nd3 Se9B -41.27(2) . . . 3_577 ? Se7 Nd2 Nd3 Se9B 45.46(2) 3_577 . . 3_577 ? Se4 Nd2 Nd3 Se9B 133.755(19) . . . 3_577 ? Nd1 Nd2 Nd3 Se9B -37.012(16) . . . 3_577 ? O1 Nd2 Nd3 S9A -44.82(13) . . . 3_577 ? O3 Nd2 Nd3 S9A -137.36(10) . . . 3_577 ? S9A Nd2 Nd3 S9A 78.86(3) . . . 3_577 ? Se5 Nd2 Nd3 S9A -152.88(2) . . . 3_577 ? Se3 Nd2 Nd3 S9A -41.27(2) . . . 3_577 ? Se7 Nd2 Nd3 S9A 45.46(2) 3_577 . . 3_577 ? Se4 Nd2 Nd3 S9A 133.755(19) . . . 3_577 ? Nd1 Nd2 Nd3 S9A -37.012(16) . . . 3_577 ? O1 Nd2 Nd3 Se5 108.06(13) . . . . ? O3 Nd2 Nd3 Se5 15.52(10) . . . . ? S9A Nd2 Nd3 Se5 -128.26(2) . . . . ? Se3 Nd2 Nd3 Se5 111.615(17) . . . . ? Se7 Nd2 Nd3 Se5 -161.654(17) 3_577 . . . ? Se4 Nd2 Nd3 Se5 -73.363(15) . . . . ? Nd1 Nd2 Nd3 Se5 115.870(13) . . . . ? O1 Nd2 Nd3 Se6 -167.26(13) . . . . ? O3 Nd2 Nd3 Se6 100.20(10) . . . . ? S9A Nd2 Nd3 Se6 -43.58(2) . . . . ? Se5 Nd2 Nd3 Se6 84.682(15) . . . . ? Se3 Nd2 Nd3 Se6 -163.703(14) . . . . ? Se7 Nd2 Nd3 Se6 -76.972(14) 3_577 . . . ? Se4 Nd2 Nd3 Se6 11.319(14) . . . . ? Nd1 Nd2 Nd3 Se6 -159.448(11) . . . . ? O1 Nd2 Nd3 Se1 24.25(13) . . . . ? O3 Nd2 Nd3 Se1 -68.29(10) . . . . ? S9A Nd2 Nd3 Se1 147.93(2) . . . . ? Se5 Nd2 Nd3 Se1 -83.815(15) . . . . ? Se3 Nd2 Nd3 Se1 27.801(15) . . . . ? Se7 Nd2 Nd3 Se1 114.531(14) 3_577 . . . ? Se4 Nd2 Nd3 Se1 -157.177(13) . . . . ? Nd1 Nd2 Nd3 Se1 32.055(10) . . . . ? O1 Nd2 Nd3 S9A -123.68(13) . . . . ? O3 Nd2 Nd3 S9A 143.78(10) . . . . ? Se5 Nd2 Nd3 S9A 128.26(2) . . . . ? Se3 Nd2 Nd3 S9A -120.13(2) . . . . ? Se7 Nd2 Nd3 S9A -33.39(2) 3_577 . . . ? Se4 Nd2 Nd3 S9A 54.90(2) . . . . ? Nd1 Nd2 Nd3 S9A -115.87(2) . . . . ? O1 Nd2 Nd3 Se7 -56.59(14) . . . . ? O3 Nd2 Nd3 Se7 -149.13(10) . . . . ? S9A Nd2 Nd3 Se7 67.09(3) . . . . ? Se5 Nd2 Nd3 Se7 -164.65(3) . . . . ? Se3 Nd2 Nd3 Se7 -53.03(3) . . . . ? Se7 Nd2 Nd3 Se7 33.70(3) 3_577 . . . ? Se4 Nd2 Nd3 Se7 121.99(3) . . . . ? Nd1 Nd2 Nd3 Se7 -48.78(3) . . . . ? O1 Nd2 Nd3 Nd1 -7.81(13) . . . . ? O3 Nd2 Nd3 Nd1 -100.35(10) . . . . ? S9A Nd2 Nd3 Nd1 115.87(2) . . . . ? Se5 Nd2 Nd3 Nd1 -115.870(13) . . . . ? Se3 Nd2 Nd3 Nd1 -4.255(12) . . . . ? Se7 Nd2 Nd3 Nd1 82.476(12) 3_577 . . . ? Se4 Nd2 Nd3 Nd1 170.767(11) . . . . ? O1 Nd1 Se1 C1 -96.88(17) . . . . ? O2A Nd1 Se1 C1 28.50(18) . . . . ? Se6 Nd1 Se1 C1 161.02(15) 3_577 . . . ? Se9B Nd1 Se1 C1 -175.72(15) 3_577 . . . ? S9A Nd1 Se1 C1 -175.72(15) 3_577 . . . ? Se3 Nd1 Se1 C1 -43.58(16) . . . . ? Se2 Nd1 Se1 C1 96.85(15) . . . . ? Nd3 Nd1 Se1 C1 -121.77(15) . . . . ? Nd2 Nd1 Se1 C1 -85.60(15) . . . . ? O1 Nd1 Se1 Nd4 122.00(7) . . . . ? O2A Nd1 Se1 Nd4 -112.62(8) . . . . ? Se6 Nd1 Se1 Nd4 19.90(2) 3_577 . . . ? Se9B Nd1 Se1 Nd4 43.158(19) 3_577 . . . ? S9A Nd1 Se1 Nd4 43.158(19) 3_577 . . . ? Se3 Nd1 Se1 Nd4 175.301(17) . . . . ? Se2 Nd1 Se1 Nd4 -44.271(12) . . . . ? Nd3 Nd1 Se1 Nd4 97.114(12) . . . . ? Nd2 Nd1 Se1 Nd4 133.284(10) . . . . ? O1 Nd1 Se1 Nd3 24.88(7) . . . . ? O2A Nd1 Se1 Nd3 150.27(8) . . . . ? Se6 Nd1 Se1 Nd3 -77.217(19) 3_577 . . . ? Se9B Nd1 Se1 Nd3 -53.956(18) 3_577 . . . ? S9A Nd1 Se1 Nd3 -53.956(18) 3_577 . . . ? Se3 Nd1 Se1 Nd3 78.19(2) . . . . ? Se2 Nd1 Se1 Nd3 -141.385(13) . . . . ? Nd2 Nd1 Se1 Nd3 36.170(10) . . . . ? O5 Nd4 Se1 C1 -29.7(2) . . . . ? Se8 Nd4 Se1 C1 29.16(18) . . . . ? Se9B Nd4 Se1 C1 -175.83(18) 3_577 . . . ? S9A Nd4 Se1 C1 -175.83(18) 3_577 . . . ? Se2 Nd4 Se1 C1 -85.99(18) . . . . ? Se4 Nd4 Se1 C1 -175.63(18) 3_577 . . . ? Se7 Nd4 Se1 C1 118.69(18) . . . . ? O5 Nd4 Se1 Nd1 102.99(12) . . . . ? Se8 Nd4 Se1 Nd1 161.841(18) . . . . ? Se9B Nd4 Se1 Nd1 -43.154(19) 3_577 . . . ? S9A Nd4 Se1 Nd1 -43.154(19) 3_577 . . . ? Se2 Nd4 Se1 Nd1 46.688(13) . . . . ? Se4 Nd4 Se1 Nd1 -42.95(3) 3_577 . . . ? Se7 Nd4 Se1 Nd1 -108.636(13) . . . . ? O5 Nd4 Se1 Nd3 -179.97(12) . . . . ? Se8 Nd4 Se1 Nd3 -121.122(18) . . . . ? Se9B Nd4 Se1 Nd3 33.883(19) 3_577 . . . ? S9A Nd4 Se1 Nd3 33.883(19) 3_577 . . . ? Se2 Nd4 Se1 Nd3 123.725(15) . . . . ? Se4 Nd4 Se1 Nd3 34.09(3) 3_577 . . . ? Se7 Nd4 Se1 Nd3 -31.599(13) . . . . ? O1 Nd3 Se1 C1 91.99(17) . . . . ? O4 Nd3 Se1 C1 -50.02(17) . . . . ? Se9B Nd3 Se1 C1 171.88(16) 3_577 . . . ? S9A Nd3 Se1 C1 171.88(16) 3_577 . . . ? Se5 Nd3 Se1 C1 29.41(16) . . . . ? Se6 Nd3 Se1 C1 -71.57(16) . . . . ? S9A Nd3 Se1 C1 117.00(16) . . . . ? Se7 Nd3 Se1 C1 -124.92(16) . . . . ? Nd1 Nd3 Se1 C1 116.50(16) . . . . ? Nd2 Nd3 Se1 C1 79.27(16) . . . . ? O1 Nd3 Se1 Nd1 -24.51(7) . . . . ? O4 Nd3 Se1 Nd1 -166.52(7) . . . . ? Se9B Nd3 Se1 Nd1 55.380(18) 3_577 . . . ? S9A Nd3 Se1 Nd1 55.380(18) 3_577 . . . ? Se5 Nd3 Se1 Nd1 -87.088(12) . . . . ? Se6 Nd3 Se1 Nd1 171.93(3) . . . . ? S9A Nd3 Se1 Nd1 0.50(3) . . . . ? Se7 Nd3 Se1 Nd1 118.574(12) . . . . ? Nd2 Nd3 Se1 Nd1 -37.232(10) . . . . ? O1 Nd3 Se1 Nd4 -114.46(7) . . . . ? O4 Nd3 Se1 Nd4 103.53(7) . . . . ? Se9B Nd3 Se1 Nd4 -34.573(19) 3_577 . . . ? S9A Nd3 Se1 Nd4 -34.573(19) 3_577 . . . ? Se5 Nd3 Se1 Nd4 -177.040(13) . . . . ? Se6 Nd3 Se1 Nd4 81.98(3) . . . . ? S9A Nd3 Se1 Nd4 -89.45(3) . . . . ? Se7 Nd3 Se1 Nd4 28.622(12) . . . . ? Nd1 Nd3 Se1 Nd4 -89.952(13) . . . . ? Nd2 Nd3 Se1 Nd4 -127.185(11) . . . . ? O5 Nd4 Se2 C7 49.11(16) . . . . ? Se8 Nd4 Se2 C7 125.85(14) . . . . ? Se9B Nd4 Se2 C7 -100.39(14) 3_577 . . . ? S9A Nd4 Se2 C7 -100.39(14) 3_577 . . . ? Se4 Nd4 Se2 C7 -28.54(14) 3_577 . . . ? Se1 Nd4 Se2 C7 -170.02(14) . . . . ? Se7 Nd4 Se2 C7 -126.36(14) . . . . ? O5 Nd4 Se2 Nd1 174.70(8) . . . . ? Se8 Nd4 Se2 Nd1 -108.558(15) . . . . ? Se9B Nd4 Se2 Nd1 25.204(18) 3_577 . . . ? S9A Nd4 Se2 Nd1 25.204(18) 3_577 . . . ? Se4 Nd4 Se2 Nd1 97.055(14) 3_577 . . . ? Se1 Nd4 Se2 Nd1 -44.432(11) . . . . ? Se7 Nd4 Se2 Nd1 -0.77(3) . . . . ? O1 Nd1 Se2 C7 138.00(19) . . . . ? O2A Nd1 Se2 C7 -98.91(19) . . . . ? Se6 Nd1 Se2 C7 20.64(16) 3_577 . . . ? Se9B Nd1 Se2 C7 88.84(16) 3_577 . . . ? S9A Nd1 Se2 C7 88.84(16) 3_577 . . . ? Se1 Nd1 Se2 C7 159.83(16) . . . . ? Se3 Nd1 Se2 C7 -64.20(16) . . . . ? Nd3 Nd1 Se2 C7 127.93(16) . . . . ? Nd2 Nd1 Se2 C7 146.77(16) . . . . ? O1 Nd1 Se2 Nd4 23.69(11) . . . . ? O2A Nd1 Se2 Nd4 146.79(10) . . . . ? Se6 Nd1 Se2 Nd4 -93.662(14) 3_577 . . . ? Se9B Nd1 Se2 Nd4 -25.463(18) 3_577 . . . ? S9A Nd1 Se2 Nd4 -25.463(18) 3_577 . . . ? Se1 Nd1 Se2 Nd4 45.528(13) . . . . ? Se3 Nd1 Se2 Nd4 -178.506(19) . . . . ? Nd3 Nd1 Se2 Nd4 13.628(14) . . . . ? Nd2 Nd1 Se2 Nd4 32.47(6) . . . . ? O1 Nd2 Se3 C13 -85.63(18) . . . . ? O3 Nd2 Se3 C13 44.76(18) . . . . ? S9A Nd2 Se3 C13 -144.98(17) . . . . ? Se5 Nd2 Se3 C13 -33.19(17) . . . . ? Se7 Nd2 Se3 C13 164.20(17) 3_577 . . . ? Se4 Nd2 Se3 C13 100.61(17) . . . . ? Nd3 Nd2 Se3 C13 -87.55(17) . . . . ? Nd1 Nd2 Se3 C13 -92.30(17) . . . . ? O1 Nd2 Se3 Nd1 6.67(7) . . . . ? O3 Nd2 Se3 Nd1 137.06(7) . . . . ? S9A Nd2 Se3 Nd1 -52.68(2) . . . . ? Se5 Nd2 Se3 Nd1 59.106(16) . . . . ? Se7 Nd2 Se3 Nd1 -103.497(13) 3_577 . . . ? Se4 Nd2 Se3 Nd1 -167.091(19) . . . . ? Nd3 Nd2 Se3 Nd1 4.754(13) . . . . ? O1 Nd1 Se3 C13 88.86(19) . . . . ? O2A Nd1 Se3 C13 -43.4(2) . . . . ? Se6 Nd1 Se3 C13 -161.81(18) 3_577 . . . ? Se9B Nd1 Se3 C13 141.28(18) 3_577 . . . ? S9A Nd1 Se3 C13 141.28(18) 3_577 . . . ? Se1 Nd1 Se3 C13 35.78(18) . . . . ? Se2 Nd1 Se3 C13 -77.22(18) . . . . ? Nd3 Nd1 Se3 C13 90.79(18) . . . . ? Nd2 Nd1 Se3 C13 95.57(18) . . . . ? O1 Nd1 Se3 Nd2 -6.71(7) . . . . ? O2A Nd1 Se3 Nd2 -138.95(10) . . . . ? Se6 Nd1 Se3 Nd2 102.626(14) 3_577 . . . ? Se9B Nd1 Se3 Nd2 45.71(3) 3_577 . . . ? S9A Nd1 Se3 Nd2 45.71(3) 3_577 . . . ? Se1 Nd1 Se3 Nd2 -59.79(2) . . . . ? Se2 Nd1 Se3 Nd2 -172.790(18) . . . . ? Nd3 Nd1 Se3 Nd2 -4.782(13) . . . . ? O1 Nd2 Se4 C19 172.93(17) . . . . ? O3 Nd2 Se4 C19 40.63(15) . . . . ? S9A Nd2 Se4 C19 -145.51(13) . . . . ? Se5 Nd2 Se4 C19 124.23(13) . . . . ? Se3 Nd2 Se4 C19 -16.27(13) . . . . ? Se7 Nd2 Se4 C19 -79.29(13) 3_577 . . . ? Nd3 Nd2 Se4 C19 171.80(13) . . . . ? Nd1 Nd2 Se4 C19 -159.49(13) . . . . ? O1 Nd2 Se4 Nd4 -78.85(11) . . . 3_577 ? O3 Nd2 Se4 Nd4 148.85(7) . . . 3_577 ? S9A Nd2 Se4 Nd4 -37.287(18) . . . 3_577 ? Se5 Nd2 Se4 Nd4 -127.550(13) . . . 3_577 ? Se3 Nd2 Se4 Nd4 91.95(2) . . . 3_577 ? Se7 Nd2 Se4 Nd4 28.935(12) 3_577 . . 3_577 ? Nd3 Nd2 Se4 Nd4 -79.975(11) . . . 3_577 ? Nd1 Nd2 Se4 Nd4 -51.27(4) . . . 3_577 ? O1 Nd2 Se5 C25 -162.9(2) . . . . ? O3 Nd2 Se5 C25 61.9(2) . . . . ? S9A Nd2 Se5 C25 -90.7(2) . . . . ? Se3 Nd2 Se5 C25 138.9(2) . . . . ? Se7 Nd2 Se5 C25 -85.3(2) 3_577 . . . ? Se4 Nd2 Se5 C25 -16.1(2) . . . . ? Nd3 Nd2 Se5 C25 -129.6(2) . . . . ? Nd1 Nd2 Se5 C25 -180.0(2) . . . . ? O1 Nd2 Se5 Nd3 -33.36(8) . . . . ? O3 Nd2 Se5 Nd3 -168.56(7) . . . . ? S9A Nd2 Se5 Nd3 38.857(18) . . . . ? Se3 Nd2 Se5 Nd3 -91.555(15) . . . . ? Se7 Nd2 Se5 Nd3 44.26(3) 3_577 . . . ? Se4 Nd2 Se5 Nd3 113.451(12) . . . . ? Nd1 Nd2 Se5 Nd3 -50.411(9) . . . . ? O1 Nd3 Se5 C25 159.72(19) . . . . ? O4 Nd3 Se5 C25 -51.82(19) . . . . ? Se9B Nd3 Se5 C25 170.54(18) 3_577 . . . ? S9A Nd3 Se5 C25 170.54(18) 3_577 . . . ? Se6 Nd3 Se5 C25 26.57(18) . . . . ? Se1 Nd3 Se5 C25 -130.05(18) . . . . ? S9A Nd3 Se5 C25 90.73(18) . . . . ? Se7 Nd3 Se5 C25 -66.17(18) . . . . ? Nd1 Nd3 Se5 C25 179.44(18) . . . . ? Nd2 Nd3 Se5 C25 127.00(18) . . . . ? O1 Nd3 Se5 Nd2 32.72(8) . . . . ? O4 Nd3 Se5 Nd2 -178.83(8) . . . . ? Se9B Nd3 Se5 Nd2 43.54(3) 3_577 . . . ? S9A Nd3 Se5 Nd2 43.54(3) 3_577 . . . ? Se6 Nd3 Se5 Nd2 -100.431(13) . . . . ? Se1 Nd3 Se5 Nd2 102.951(13) . . . . ? S9A Nd3 Se5 Nd2 -36.269(18) . . . . ? Se7 Nd3 Se5 Nd2 166.83(3) . . . . ? Nd1 Nd3 Se5 Nd2 52.437(10) . . . . ? O1 Nd3 Se6 C31 -179.50(18) . . . . ? O4 Nd3 Se6 C31 -41.54(18) . . . . ? Se9B Nd3 Se6 C31 85.46(16) 3_577 . . . ? S9A Nd3 Se6 C31 85.46(16) 3_577 . . . ? Se5 Nd3 Se6 C31 -121.18(16) . . . . ? Se1 Nd3 Se6 C31 -19.99(17) . . . . ? S9A Nd3 Se6 C31 153.82(16) . . . . ? Se7 Nd3 Se6 C31 31.00(16) . . . . ? Nd1 Nd3 Se6 C31 146.26(16) . . . . ? Nd2 Nd3 Se6 C31 -171.09(16) . . . . ? O1 Nd3 Se6 Nd1 72.82(9) . . . 3_577 ? O4 Nd3 Se6 Nd1 -149.22(7) . . . 3_577 ? Se9B Nd3 Se6 Nd1 -22.21(2) 3_577 . . 3_577 ? S9A Nd3 Se6 Nd1 -22.21(2) 3_577 . . 3_577 ? Se5 Nd3 Se6 Nd1 131.144(14) . . . 3_577 ? Se1 Nd3 Se6 Nd1 -127.66(3) . . . 3_577 ? S9A Nd3 Se6 Nd1 46.146(17) . . . 3_577 ? Se7 Nd3 Se6 Nd1 -76.670(13) . . . 3_577 ? Nd1 Nd3 Se6 Nd1 38.59(3) . . . 3_577 ? Nd2 Nd3 Se6 Nd1 81.233(12) . . . 3_577 ? O5 Nd4 Se7 C37 27.1(2) . . . . ? Se8 Nd4 Se7 C37 -45.57(16) . . . . ? Se9B Nd4 Se7 C37 171.84(16) 3_577 . . . ? S9A Nd4 Se7 C37 171.84(16) 3_577 . . . ? Se2 Nd4 Se7 C37 -159.35(16) . . . . ? Se4 Nd4 Se7 C37 95.15(16) 3_577 . . . ? Se1 Nd4 Se7 C37 -118.35(16) . . . . ? O5 Nd4 Se7 Nd2 -96.70(12) . . . 3_577 ? Se8 Nd4 Se7 Nd2 -169.375(13) . . . 3_577 ? Se9B Nd4 Se7 Nd2 48.029(18) 3_577 . . 3_577 ? S9A Nd4 Se7 Nd2 48.029(18) 3_577 . . 3_577 ? Se2 Nd4 Se7 Nd2 76.84(2) . . . 3_577 ? Se4 Nd4 Se7 Nd2 -28.659(11) 3_577 . . 3_577 ? Se1 Nd4 Se7 Nd2 117.838(13) . . . 3_577 ? O5 Nd4 Se7 Nd3 173.37(12) . . . . ? Se8 Nd4 Se7 Nd3 100.696(14) . . . . ? Se9B Nd4 Se7 Nd3 -41.900(17) 3_577 . . . ? S9A Nd4 Se7 Nd3 -41.900(17) 3_577 . . . ? Se2 Nd4 Se7 Nd3 -13.09(3) . . . . ? Se4 Nd4 Se7 Nd3 -118.588(12) 3_577 . . . ? Se1 Nd4 Se7 Nd3 27.909(11) . . . . ? O1 Nd3 Se7 C37 154.9(3) . . . . ? O4 Nd3 Se7 C37 21.3(3) . . . . ? Se9B Nd3 Se7 C37 176.8(3) 3_577 . . . ? S9A Nd3 Se7 C37 176.8(3) 3_577 . . . ? Se5 Nd3 Se7 C37 36.1(3) . . . . ? Se6 Nd3 Se7 C37 -57.2(3) . . . . ? Se1 Nd3 Se7 C37 103.9(3) . . . . ? S9A Nd3 Se7 C37 -117.3(3) . . . . ? Nd1 Nd3 Se7 C37 147.7(3) . . . . ? Nd2 Nd3 Se7 C37 -169.7(3) . . . . ? O1 Nd3 Se7 Nd2 -66.78(9) . . . 3_577 ? O4 Nd3 Se7 Nd2 159.60(8) . . . 3_577 ? Se9B Nd3 Se7 Nd2 -44.90(2) 3_577 . . 3_577 ? S9A Nd3 Se7 Nd2 -44.90(2) 3_577 . . 3_577 ? Se5 Nd3 Se7 Nd2 174.41(3) . . . 3_577 ? Se6 Nd3 Se7 Nd2 81.136(13) . . . 3_577 ? Se1 Nd3 Se7 Nd2 -117.781(13) . . . 3_577 ? S9A Nd3 Se7 Nd2 21.02(2) . . . 3_577 ? Nd1 Nd3 Se7 Nd2 -73.944(12) . . . 3_577 ? Nd2 Nd3 Se7 Nd2 -31.39(3) . . . 3_577 ? O1 Nd3 Se7 Nd4 22.99(9) . . . . ? O4 Nd3 Se7 Nd4 -110.62(8) . . . . ? Se9B Nd3 Se7 Nd4 44.877(19) 3_577 . . . ? S9A Nd3 Se7 Nd4 44.877(19) 3_577 . . . ? Se5 Nd3 Se7 Nd4 -95.82(3) . . . . ? Se6 Nd3 Se7 Nd4 170.911(12) . . . . ? Se1 Nd3 Se7 Nd4 -28.007(11) . . . . ? S9A Nd3 Se7 Nd4 110.80(2) . . . . ? Nd1 Nd3 Se7 Nd4 15.830(11) . . . . ? Nd2 Nd3 Se7 Nd4 58.38(3) . . . . ? O5 Nd4 Se8 C43 -41.82(18) . . . . ? Se9B Nd4 Se8 C43 145.62(16) 3_577 . . . ? S9A Nd4 Se8 C43 145.62(16) 3_577 . . . ? Se2 Nd4 Se8 C43 -118.73(16) . . . . ? Se4 Nd4 Se8 C43 21.45(17) 3_577 . . . ? Se1 Nd4 Se8 C43 178.70(16) . . . . ? Se7 Nd4 Se8 C43 96.09(16) . . . . ? O1 Nd2 S9A Nd3 -64.19(8) . . . 3_577 ? O3 Nd2 S9A Nd3 155.82(15) . . . 3_577 ? Se5 Nd2 S9A Nd3 -128.50(2) . . . 3_577 ? Se3 Nd2 S9A Nd3 -3.40(3) . . . 3_577 ? Se7 Nd2 S9A Nd3 54.016(19) 3_577 . . 3_577 ? Se4 Nd2 S9A Nd3 143.02(2) . . . 3_577 ? Nd3 Nd2 S9A Nd3 -91.29(2) . . . 3_577 ? Nd1 Nd2 S9A Nd3 -40.94(2) . . . 3_577 ? O1 Nd2 S9A Nd1 47.15(19) . . . 3_577 ? O3 Nd2 S9A Nd1 -92.8(2) . . . 3_577 ? Se5 Nd2 S9A Nd1 -17.16(18) . . . 3_577 ? Se3 Nd2 S9A Nd1 107.94(17) . . . 3_577 ? Se7 Nd2 S9A Nd1 165.36(18) 3_577 . . 3_577 ? Se4 Nd2 S9A Nd1 -105.64(18) . . . 3_577 ? Nd3 Nd2 S9A Nd1 20.05(17) . . . 3_577 ? Nd1 Nd2 S9A Nd1 70.40(18) . . . 3_577 ? O1 Nd2 S9A Nd4 -168.89(8) . . . 3_577 ? O3 Nd2 S9A Nd4 51.13(16) . . . 3_577 ? Se5 Nd2 S9A Nd4 126.80(2) . . . 3_577 ? Se3 Nd2 S9A Nd4 -108.10(2) . . . 3_577 ? Se7 Nd2 S9A Nd4 -50.678(17) 3_577 . . 3_577 ? Se4 Nd2 S9A Nd4 38.329(17) . . . 3_577 ? Nd3 Nd2 S9A Nd4 164.01(3) . . . 3_577 ? Nd1 Nd2 S9A Nd4 -145.633(18) . . . 3_577 ? O1 Nd2 S9A Nd3 27.10(8) . . . . ? O3 Nd2 S9A Nd3 -112.89(15) . . . . ? Se5 Nd2 S9A Nd3 -37.210(15) . . . . ? Se3 Nd2 S9A Nd3 87.89(2) . . . . ? Se7 Nd2 S9A Nd3 145.31(2) 3_577 . . . ? Se4 Nd2 S9A Nd3 -125.685(18) . . . . ? Nd1 Nd2 S9A Nd3 50.353(13) . . . . ? O1 Nd3 S9A Nd3 75.22(7) . . . 3_577 ? O4 Nd3 S9A Nd3 -150.63(12) . . . 3_577 ? Se9B Nd3 S9A Nd3 0.0 3_577 . . 3_577 ? S9A Nd3 S9A Nd3 0.0 3_577 . . 3_577 ? Se5 Nd3 S9A Nd3 139.59(2) . . . 3_577 ? Se6 Nd3 S9A Nd3 -126.60(2) . . . 3_577 ? Se1 Nd3 S9A Nd3 49.57(3) . . . 3_577 ? Se7 Nd3 S9A Nd3 -52.52(3) . . . 3_577 ? Nd1 Nd3 S9A Nd3 49.958(17) . . . 3_577 ? Nd2 Nd3 S9A Nd3 102.41(3) . . . 3_577 ? O1 Nd3 S9A Nd2 -27.19(7) . . . . ? O4 Nd3 S9A Nd2 106.96(12) . . . . ? Se9B Nd3 S9A Nd2 -102.41(3) 3_577 . . . ? S9A Nd3 S9A Nd2 -102.41(3) 3_577 . . . ? Se5 Nd3 S9A Nd2 37.178(16) . . . . ? Se6 Nd3 S9A Nd2 130.99(2) . . . . ? Se1 Nd3 S9A Nd2 -52.84(3) . . . . ? Se7 Nd3 S9A Nd2 -154.927(13) . . . . ? Nd1 Nd3 S9A Nd2 -52.454(14) . . . . ? O1 Nd3 S9A Nd1 156.33(8) . . . 3_577 ? O4 Nd3 S9A Nd1 -69.52(12) . . . 3_577 ? Se9B Nd3 S9A Nd1 81.10(2) 3_577 . . 3_577 ? S9A Nd3 S9A Nd1 81.10(2) 3_577 . . 3_577 ? Se5 Nd3 S9A Nd1 -139.31(2) . . . 3_577 ? Se6 Nd3 S9A Nd1 -45.496(16) . . . 3_577 ? Se1 Nd3 S9A Nd1 130.67(2) . . . 3_577 ? Se7 Nd3 S9A Nd1 28.59(3) . . . 3_577 ? Nd1 Nd3 S9A Nd1 131.060(17) . . . 3_577 ? Nd2 Nd3 S9A Nd1 -176.49(3) . . . 3_577 ? O1 Nd3 S9A Nd4 -91.44(12) . . . 3_577 ? O4 Nd3 S9A Nd4 42.71(16) . . . 3_577 ? Se9B Nd3 S9A Nd4 -166.67(11) 3_577 . . 3_577 ? S9A Nd3 S9A Nd4 -166.67(11) 3_577 . . 3_577 ? Se5 Nd3 S9A Nd4 -27.08(10) . . . 3_577 ? Se6 Nd3 S9A Nd4 66.74(10) . . . 3_577 ? Se1 Nd3 S9A Nd4 -117.09(9) . . . 3_577 ? Se7 Nd3 S9A Nd4 140.82(9) . . . 3_577 ? Nd1 Nd3 S9A Nd4 -116.71(10) . . . 3_577 ? Nd2 Nd3 S9A Nd4 -64.25(9) . . . 3_577 ? O2A Nd1 O1 Nd2 71.96(19) . . . . ? Se6 Nd1 O1 Nd2 -72.74(14) 3_577 . . . ? Se9B Nd1 O1 Nd2 -132.91(15) 3_577 . . . ? S9A Nd1 O1 Nd2 -132.91(15) 3_577 . . . ? Se1 Nd1 O1 Nd2 155.64(15) . . . . ? Se3 Nd1 O1 Nd2 10.99(12) . . . . ? Se2 Nd1 O1 Nd2 176.52(5) . . . . ? Nd3 Nd1 O1 Nd2 -165.6(2) . . . . ? O2A Nd1 O1 Nd3 -122.45(15) . . . . ? Se6 Nd1 O1 Nd3 92.85(11) 3_577 . . . ? Se9B Nd1 O1 Nd3 32.68(10) 3_577 . . . ? S9A Nd1 O1 Nd3 32.68(10) 3_577 . . . ? Se1 Nd1 O1 Nd3 -38.77(10) . . . . ? Se3 Nd1 O1 Nd3 176.58(13) . . . . ? Se2 Nd1 O1 Nd3 -17.9(2) . . . . ? Nd2 Nd1 O1 Nd3 165.6(2) . . . . ? O3 Nd2 O1 Nd1 -80.47(18) . . . . ? S9A Nd2 O1 Nd1 121.67(15) . . . . ? Se5 Nd2 O1 Nd1 -140.85(16) . . . . ? Se3 Nd2 O1 Nd1 -11.06(12) . . . . ? Se7 Nd2 O1 Nd1 64.80(14) 3_577 . . . ? Se4 Nd2 O1 Nd1 163.43(6) . . . . ? Nd3 Nd2 O1 Nd1 165.5(2) . . . . ? O3 Nd2 O1 Nd3 114.05(14) . . . . ? S9A Nd2 O1 Nd3 -43.81(10) . . . . ? Se5 Nd2 O1 Nd3 53.67(10) . . . . ? Se3 Nd2 O1 Nd3 -176.54(13) . . . . ? Se7 Nd2 O1 Nd3 -100.68(11) 3_577 . . . ? Se4 Nd2 O1 Nd3 -2.06(19) . . . . ? Nd1 Nd2 O1 Nd3 -165.5(2) . . . . ? O4 Nd3 O1 Nd1 94.32(16) . . . . ? Se9B Nd3 O1 Nd1 -33.17(10) 3_577 . . . ? S9A Nd3 O1 Nd1 -33.17(10) 3_577 . . . ? Se5 Nd3 O1 Nd1 139.48(14) . . . . ? Se6 Nd3 O1 Nd1 -150.36(7) . . . . ? Se1 Nd3 O1 Nd1 38.12(10) . . . . ? S9A Nd3 O1 Nd1 -124.75(13) . . . . ? Se7 Nd3 O1 Nd1 -13.60(17) . . . . ? Nd2 Nd3 O1 Nd1 -166.7(2) . . . . ? O4 Nd3 O1 Nd2 -99.01(16) . . . . ? Se9B Nd3 O1 Nd2 133.50(13) 3_577 . . . ? S9A Nd3 O1 Nd2 133.50(13) 3_577 . . . ? Se5 Nd3 O1 Nd2 -53.85(10) . . . . ? Se6 Nd3 O1 Nd2 16.31(17) . . . . ? Se1 Nd3 O1 Nd2 -155.21(13) . . . . ? S9A Nd3 O1 Nd2 41.93(10) . . . . ? Se7 Nd3 O1 Nd2 153.07(7) . . . . ? Nd1 Nd3 O1 Nd2 166.7(2) . . . . ? O1 Nd2 O3 C56 -71.5(4) . . . . ? S9A Nd2 O3 C56 58.4(4) . . . . ? Se5 Nd2 O3 C56 -18.8(3) . . . . ? Se3 Nd2 O3 C56 -138.7(3) . . . . ? Se7 Nd2 O3 C56 146.2(3) 3_577 . . . ? Se4 Nd2 O3 C56 71.0(3) . . . . ? Nd3 Nd2 O3 C56 -30.8(4) . . . . ? Nd1 Nd2 O3 C56 -102.6(3) . . . . ? O1 Nd2 O3 C53 107.3(3) . . . . ? S9A Nd2 O3 C53 -122.7(3) . . . . ? Se5 Nd2 O3 C53 160.0(3) . . . . ? Se3 Nd2 O3 C53 40.2(3) . . . . ? Se7 Nd2 O3 C53 -35.0(3) 3_577 . . . ? Se4 Nd2 O3 C53 -110.1(3) . . . . ? Nd3 Nd2 O3 C53 148.0(3) . . . . ? Nd1 Nd2 O3 C53 76.2(3) . . . . ? O1 Nd3 O4 C60 83.3(4) . . . . ? Se9B Nd3 O4 C60 -171.2(3) 3_577 . . . ? S9A Nd3 O4 C60 -171.2(3) 3_577 . . . ? Se5 Nd3 O4 C60 42.7(3) . . . . ? Se6 Nd3 O4 C60 -51.1(3) . . . . ? Se1 Nd3 O4 C60 137.6(3) . . . . ? S9A Nd3 O4 C60 -29.2(4) . . . . ? Se7 Nd3 O4 C60 -144.3(4) . . . . ? Nd1 Nd3 O4 C60 124.4(3) . . . . ? Nd2 Nd3 O4 C60 41.5(4) . . . . ? O1 Nd3 O4 C57 -88.3(4) . . . . ? Se9B Nd3 O4 C57 17.2(4) 3_577 . . . ? S9A Nd3 O4 C57 17.2(4) 3_577 . . . ? Se5 Nd3 O4 C57 -128.9(4) . . . . ? Se6 Nd3 O4 C57 137.3(4) . . . . ? Se1 Nd3 O4 C57 -34.0(4) . . . . ? S9A Nd3 O4 C57 159.2(4) . . . . ? Se7 Nd3 O4 C57 44.1(4) . . . . ? Nd1 Nd3 O4 C57 -47.3(4) . . . . ? Nd2 Nd3 O4 C57 -130.1(4) . . . . ? Se8 Nd4 O5 C61 138.4(5) . . . . ? Se9B Nd4 O5 C61 -51.0(5) 3_577 . . . ? S9A Nd4 O5 C61 -51.0(5) 3_577 . . . ? Se2 Nd4 O5 C61 -113.0(5) . . . . ? Se4 Nd4 O5 C61 -5.5(5) 3_577 . . . ? Se1 Nd4 O5 C61 -165.6(4) . . . . ? Se7 Nd4 O5 C61 63.1(5) . . . . ? Se8 Nd4 O5 C64 -48.1(4) . . . . ? Se9B Nd4 O5 C64 122.5(3) 3_577 . . . ? S9A Nd4 O5 C64 122.5(3) 3_577 . . . ? Se2 Nd4 O5 C64 60.4(4) . . . . ? Se4 Nd4 O5 C64 167.9(4) 3_577 . . . ? Se1 Nd4 O5 C64 7.8(4) . . . . ? Se7 Nd4 O5 C64 -123.5(3) . . . . ? Nd1 Se1 C1 C2 -100.3(4) . . . . ? Nd4 Se1 C1 C2 22.4(5) . . . . ? Nd3 Se1 C1 C2 166.1(3) . . . . ? Nd1 Se1 C1 C6 78.6(4) . . . . ? Nd4 Se1 C1 C6 -158.7(3) . . . . ? Nd3 Se1 C1 C6 -15.0(5) . . . . ? C6 C1 C2 C3 1.0(7) . . . . ? Se1 C1 C2 C3 179.8(4) . . . . ? C1 C2 C3 C4 -0.6(8) . . . . ? C2 C3 C4 C5 0.5(8) . . . . ? C3 C4 C5 C6 -0.8(9) . . . . ? C4 C5 C6 C1 1.2(9) . . . . ? C2 C1 C6 C5 -1.2(8) . . . . ? Se1 C1 C6 C5 179.8(4) . . . . ? Nd4 Se2 C7 C8 41.3(4) . . . . ? Nd1 Se2 C7 C8 -63.0(4) . . . . ? Nd4 Se2 C7 C12 -134.7(3) . . . . ? Nd1 Se2 C7 C12 121.0(3) . . . . ? C12 C7 C8 C9 3.1(8) . . . . ? Se2 C7 C8 C9 -172.9(4) . . . . ? C7 C8 C9 C10 -0.7(9) . . . . ? C8 C9 C10 C11 -1.8(9) . . . . ? C9 C10 C11 C12 1.9(8) . . . . ? C8 C7 C12 C11 -3.0(7) . . . . ? Se2 C7 C12 C11 173.1(4) . . . . ? C10 C11 C12 C7 0.5(8) . . . . ? Nd2 Se3 C13 C14 35.0(5) . . . . ? Nd1 Se3 C13 C14 -45.8(5) . . . . ? Nd2 Se3 C13 C18 -145.8(4) . . . . ? Nd1 Se3 C13 C18 133.3(4) . . . . ? C18 C13 C14 C15 -1.1(8) . . . . ? Se3 C13 C14 C15 178.0(4) . . . . ? C13 C14 C15 C16 -0.4(9) . . . . ? C14 C15 C16 C17 3.4(11) . . . . ? C15 C16 C17 C18 -4.6(12) . . . . ? C16 C17 C18 C13 2.9(12) . . . . ? C14 C13 C18 C17 0.0(10) . . . . ? Se3 C13 C18 C17 -179.2(6) . . . . ? Nd4 Se4 C19 C20 -36.3(4) 3_577 . . . ? Nd2 Se4 C19 C20 57.8(4) . . . . ? Nd4 Se4 C19 C24 143.3(3) 3_577 . . . ? Nd2 Se4 C19 C24 -122.6(4) . . . . ? C24 C19 C20 C21 0.3(7) . . . . ? Se4 C19 C20 C21 180.0(3) . . . . ? C19 C20 C21 C22 -0.1(7) . . . . ? C20 C21 C22 C23 0.3(7) . . . . ? C21 C22 C23 C24 -0.7(8) . . . . ? C22 C23 C24 C19 1.0(8) . . . . ? C20 C19 C24 C23 -0.8(7) . . . . ? Se4 C19 C24 C23 179.6(4) . . . . ? Nd2 Se5 C25 C30 49.8(5) . . . . ? Nd3 Se5 C25 C30 -55.9(5) . . . . ? Nd2 Se5 C25 C26 -130.6(4) . . . . ? Nd3 Se5 C25 C26 123.7(4) . . . . ? C30 C25 C26 C27 2.2(9) . . . . ? Se5 C25 C26 C27 -177.4(6) . . . . ? C25 C26 C27 C28 -3.4(12) . . . . ? C26 C27 C28 C29 1.9(14) . . . . ? C27 C28 C29 C30 0.8(15) . . . . ? C26 C25 C30 C29 0.3(9) . . . . ? Se5 C25 C30 C29 179.9(6) . . . . ? C28 C29 C30 C25 -1.9(13) . . . . ? Nd1 Se6 C31 C32 99.4(4) 3_577 . . . ? Nd3 Se6 C31 C32 -3.8(5) . . . . ? Nd1 Se6 C31 C36 -78.4(4) 3_577 . . . ? Nd3 Se6 C31 C36 178.3(3) . . . . ? C36 C31 C32 C33 0.4(8) . . . . ? Se6 C31 C32 C33 -177.4(4) . . . . ? C31 C32 C33 C34 1.7(9) . . . . ? C32 C33 C34 C35 -3.1(10) . . . . ? C33 C34 C35 C36 2.3(10) . . . . ? C34 C35 C36 C31 -0.2(9) . . . . ? C32 C31 C36 C35 -1.2(8) . . . . ? Se6 C31 C36 C35 176.8(4) . . . . ? Nd2 Se7 C37 C38 154.2(4) 3_577 . . . ? Nd4 Se7 C37 C38 47.7(5) . . . . ? Nd3 Se7 C37 C38 -75.9(5) . . . . ? Nd2 Se7 C37 C42 -22.9(5) 3_577 . . . ? Nd4 Se7 C37 C42 -129.4(4) . . . . ? Nd3 Se7 C37 C42 107.0(4) . . . . ? C42 C37 C38 C39 -2.0(9) . . . . ? Se7 C37 C38 C39 -179.1(5) . . . . ? C37 C38 C39 C40 1.8(10) . . . . ? C38 C39 C40 C41 -0.3(11) . . . . ? C39 C40 C41 C42 -1.0(10) . . . . ? C38 C37 C42 C41 0.7(8) . . . . ? Se7 C37 C42 C41 177.8(4) . . . . ? C40 C41 C42 C37 0.8(9) . . . . ? Nd4 Se8 C43 C48 -27.0(5) . . . . ? Nd4 Se8 C43 C44 154.4(4) . . . . ? C48 C43 C44 C45 0.3(8) . . . . ? Se8 C43 C44 C45 179.0(4) . . . . ? C43 C44 C45 C46 -0.1(9) . . . . ? C44 C45 C46 C47 0.3(9) . . . . ? C45 C46 C47 C48 -0.8(9) . . . . ? C46 C47 C48 C43 1.1(9) . . . . ? C44 C43 C48 C47 -0.8(8) . . . . ? Se8 C43 C48 C47 -179.5(4) . . . . ? O1 Nd1 O2A C49A -128.3(12) . . . . ? Se6 Nd1 O2A C49A 13.7(12) 3_577 . . . ? Se9B Nd1 O2A C49A 106.4(12) 3_577 . . . ? S9A Nd1 O2A C49A 106.4(12) 3_577 . . . ? Se1 Nd1 O2A C49A 156.8(12) . . . . ? Se3 Nd1 O2A C49A -66.8(12) . . . . ? Se2 Nd1 O2A C49A 90.9(12) . . . . ? Nd3 Nd1 O2A C49A -168.7(12) . . . . ? Nd2 Nd1 O2A C49A -99.6(12) . . . . ? O1 Nd1 O2A C52A 70.8(15) . . . . ? Se6 Nd1 O2A C52A -147.2(15) 3_577 . . . ? Se9B Nd1 O2A C52A -54.5(15) 3_577 . . . ? S9A Nd1 O2A C52A -54.5(15) 3_577 . . . ? Se1 Nd1 O2A C52A -4.1(15) . . . . ? Se3 Nd1 O2A C52A 132.3(15) . . . . ? Se2 Nd1 O2A C52A -70.0(15) . . . . ? Nd3 Nd1 O2A C52A 30.4(15) . . . . ? Nd2 Nd1 O2A C52A 99.5(15) . . . . ? C52A O2A C49A C50A -16(2) . . . . ? Nd1 O2A C49A C50A 177.8(10) . . . . ? O2A C49A C50A C51A 34.1(18) . . . . ? C49A C50A C51A C52A -38.5(16) . . . . ? C49A O2A C52A C51A -9(2) . . . . ? Nd1 O2A C52A C51A 153.1(7) . . . . ? C50A C51A C52A O2A 30.5(19) . . . . ? C49B C50B C51B C52B 37.4(17) . . . . ? C56 O3 C53 C54 23.9(5) . . . . ? Nd2 O3 C53 C54 -155.0(3) . . . . ? O3 C53 C54 C55 -39.4(5) . . . . ? C53 C54 C55 C56 39.5(5) . . . . ? C53 O3 C56 C55 1.3(5) . . . . ? Nd2 O3 C56 C55 -179.7(3) . . . . ? C54 C55 C56 O3 -25.9(5) . . . . ? C60 O4 C57 C58 -38.6(5) . . . . ? Nd3 O4 C57 C58 134.2(4) . . . . ? O4 C57 C58 C59 17.9(6) . . . . ? C57 C58 C59 C60 8.3(6) . . . . ? C57 O4 C60 C59 43.6(5) . . . . ? Nd3 O4 C60 C59 -129.9(4) . . . . ? C58 C59 C60 O4 -31.4(6) . . . . ? C64 O5 C61 C62 -39.4(5) . . . . ? Nd4 O5 C61 C62 134.7(4) . . . . ? O5 C61 C62 C63 24.8(6) . . . . ? C61 C62 C63 C64 -1.4(6) . . . . ? C61 O5 C64 C63 38.7(5) . . . . ? Nd4 O5 C64 C63 -136.6(3) . . . . ? C62 C63 C64 O5 -22.2(6) . . . . ? C68 O6 C65 C66 -28.4(10) . . . . ? O6 C65 C66 C67 34.7(10) . . . . ? C65 C66 C67 C68 -29.0(12) . . . . ? C66 C67 C68 O6 11.9(13) . . . . ? C65 O6 C68 C67 9.5(12) . . . . ? C72 O7 C69 C70 23(2) . . . . ? O7 C69 C70 C71 -7(2) . . . . ? C69 C70 C71 C72 -13(2) . . . . ? C70 C71 C72 O7 26(2) . . . . ? C69 O7 C72 C71 -30.3(19) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 30.55 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 2.151 _refine_diff_density_min -1.718 _refine_diff_density_rms 0.172