# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Jaqueline Kiplinger' 'Christopher Graves' 'David E Morris' 'Brian L Scott' _publ_contact_author_name 'Jaqueline Kiplinger' _publ_contact_author_email KIPLINGER@LANL.GOV _publ_section_title ; Selenate and tellurate complexes of pentavalent uranium ; # Attachment 'Graves_et_al_CIF.CIF' data_apx778 _database_code_depnum_ccdc_archive 'CCDC 707530' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H52 N Se U' _chemical_formula_weight 839.80 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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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 12.0348(10) _cell_length_b 18.1721(16) _cell_length_c 15.6860(14) _cell_angle_alpha 90.00 _cell_angle_beta 99.1150(10) _cell_angle_gamma 90.00 _cell_volume 3387.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 120(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'irregular plate' _exptl_crystal_colour dark _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.647 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1652 _exptl_absorpt_coefficient_mu 5.893 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5382 _exptl_absorpt_correction_T_max 0.8912 _exptl_absorpt_process_details 'SADABS 2.03 (Sheldrick, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(1) _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 D8 with APEXII CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 34990 _diffrn_reflns_av_R_equivalents 0.0816 _diffrn_reflns_av_sigmaI/netI 0.0650 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 26.36 _reflns_number_total 6883 _reflns_number_gt 5215 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX II, v. 1.08 (Bruker AXS, 2003)' _computing_cell_refinement 'SAINT+, v. 7.06 (Bruker AXS, 2001)' _computing_data_reduction 'SAINT+, v. 7.06 (Bruker AXS, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL, v. 6.10, (Bruker AXS, 2000)' _computing_publication_material 'SHELXTL, v. 6.10, (Bruker AXS, 2000)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6883 _refine_ls_number_parameters 384 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0590 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0705 _refine_ls_wR_factor_gt 0.0633 _refine_ls_goodness_of_fit_ref 0.990 _refine_ls_restrained_S_all 0.990 _refine_ls_shift/su_max 0.002 _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 U1 U 0.159130(16) 0.182762(10) 0.798474(12) 0.01397(6) Uani 1 1 d . . . Se1 Se 0.28079(5) 0.15882(3) 0.96841(3) 0.02798(15) Uani 1 1 d . . . N1 N 0.2625(3) 0.1407(2) 0.7244(2) 0.0159(9) Uani 1 1 d . . . C1 C -0.0164(4) 0.1067(3) 0.7063(3) 0.0197(12) Uani 1 1 d . . . C2 C -0.0645(4) 0.1483(3) 0.7676(3) 0.0209(12) Uani 1 1 d . . . C3 C -0.0253(4) 0.1200(3) 0.8510(3) 0.0173(12) Uani 1 1 d . . . C4 C 0.0470(4) 0.0604(3) 0.8408(3) 0.0166(11) Uani 1 1 d . . . C5 C 0.0539(4) 0.0528(3) 0.7521(3) 0.0204(12) Uani 1 1 d . . . C6 C -0.0497(5) 0.1138(3) 0.6102(3) 0.0291(14) Uani 1 1 d . . . H6A H -0.0002 0.0845 0.5817 0.044 Uiso 1 1 calc R . . H6B H -0.0445 0.1644 0.5937 0.044 Uiso 1 1 calc R . . H6C H -0.1257 0.0969 0.5937 0.044 Uiso 1 1 calc R . . C7 C -0.1618(4) 0.2012(3) 0.7435(4) 0.0309(14) Uani 1 1 d . . . H7A H -0.2300 0.1738 0.7269 0.046 Uiso 1 1 calc R . . H7B H -0.1479 0.2315 0.6962 0.046 Uiso 1 1 calc R . . H7C H -0.1692 0.2317 0.7923 0.046 Uiso 1 1 calc R . . C8 C -0.0617(5) 0.1468(3) 0.9323(3) 0.0276(14) Uani 1 1 d . . . H8A H -0.1355 0.1282 0.9358 0.041 Uiso 1 1 calc R . . H8B H -0.0632 0.1996 0.9323 0.041 Uiso 1 1 calc R . . H8C H -0.0097 0.1297 0.9811 0.041 Uiso 1 1 calc R . . C9 C 0.0952(4) 0.0069(3) 0.9094(3) 0.0255(13) Uani 1 1 d . . . H9A H 0.0919 0.0276 0.9652 0.038 Uiso 1 1 calc R . . H9B H 0.1721 -0.0033 0.9042 0.038 Uiso 1 1 calc R . . H9C H 0.0525 -0.0380 0.9028 0.038 Uiso 1 1 calc R . . C10 C 0.1150(5) -0.0086(3) 0.7142(3) 0.0257(13) Uani 1 1 d . . . H10A H 0.0784 -0.0186 0.6564 0.038 Uiso 1 1 calc R . . H10B H 0.1138 -0.0520 0.7489 0.038 Uiso 1 1 calc R . . H10C H 0.1915 0.0058 0.7131 0.038 Uiso 1 1 calc R . . C11 C 0.1840(5) 0.3267(3) 0.8534(4) 0.0231(13) Uani 1 1 d . . . C12 C 0.0914(4) 0.3285(3) 0.7870(3) 0.0225(13) Uani 1 1 d . . . C13 C 0.1304(5) 0.3112(3) 0.7080(3) 0.0237(13) Uani 1 1 d . . . C14 C 0.2486(4) 0.3015(3) 0.7269(3) 0.0189(12) Uani 1 1 d . . . C15 C 0.2821(4) 0.3092(3) 0.8172(3) 0.0189(12) Uani 1 1 d . . . C16 C 0.1795(5) 0.3495(3) 0.9454(3) 0.0332(15) Uani 1 1 d . . . H16A H 0.1746 0.4021 0.9485 0.050 Uiso 1 1 calc R . . H16B H 0.2463 0.3329 0.9821 0.050 Uiso 1 1 calc R . . H16C H 0.1146 0.3279 0.9640 0.050 Uiso 1 1 calc R . . C17 C -0.0237(5) 0.3573(3) 0.7966(4) 0.0312(15) Uani 1 1 d . . . H17A H -0.0504 0.3321 0.8433 0.047 Uiso 1 1 calc R . . H17B H -0.0749 0.3489 0.7440 0.047 Uiso 1 1 calc R . . H17C H -0.0191 0.4091 0.8086 0.047 Uiso 1 1 calc R . . C18 C 0.0624(5) 0.3135(3) 0.6190(3) 0.0282(13) Uani 1 1 d . . . H18A H 0.0711 0.3608 0.5935 0.042 Uiso 1 1 calc R . . H18B H -0.0155 0.3054 0.6227 0.042 Uiso 1 1 calc R . . H18C H 0.0883 0.2758 0.5840 0.042 Uiso 1 1 calc R . . C19 C 0.3268(5) 0.2965(3) 0.6614(4) 0.0276(14) Uani 1 1 d . . . H19A H 0.3559 0.3445 0.6520 0.041 Uiso 1 1 calc R . . H19B H 0.2866 0.2778 0.6081 0.041 Uiso 1 1 calc R . . H19C H 0.3880 0.2640 0.6823 0.041 Uiso 1 1 calc R . . C20 C 0.3998(4) 0.3066(3) 0.8649(4) 0.0289(14) Uani 1 1 d . . . H20A H 0.4490 0.2878 0.8276 0.043 Uiso 1 1 calc R . . H20B H 0.4027 0.2752 0.9144 0.043 Uiso 1 1 calc R . . H20C H 0.4232 0.3554 0.8834 0.043 Uiso 1 1 calc R . . C21 C 0.2175(4) 0.1340(3) 1.0694(3) 0.0245(13) Uani 1 1 d . . . C22 C 0.1620(4) 0.1868(3) 1.1112(3) 0.0286(13) Uani 1 1 d . . . H22 H 0.1484 0.2333 1.0871 0.034 Uiso 1 1 calc R . . C23 C 0.1269(5) 0.1698(4) 1.1894(4) 0.0398(17) Uani 1 1 d . . . H23 H 0.0908 0.2052 1.2178 0.048 Uiso 1 1 calc R . . C24 C 0.1453(5) 0.1011(4) 1.2245(4) 0.0418(18) Uani 1 1 d . . . H24 H 0.1215 0.0902 1.2767 0.050 Uiso 1 1 calc R . . C25 C 0.1986(5) 0.0483(4) 1.1836(4) 0.0392(17) Uani 1 1 d . . . H25 H 0.2098 0.0015 1.2073 0.047 Uiso 1 1 calc R . . C26 C 0.2356(5) 0.0651(3) 1.1065(3) 0.0282(14) Uani 1 1 d . . . H26 H 0.2732 0.0295 1.0794 0.034 Uiso 1 1 calc R . . C27 C 0.3485(4) 0.1152(3) 0.6813(3) 0.0174(12) Uani 1 1 d . . . C28 C 0.3331(4) 0.1095(3) 0.5899(3) 0.0194(12) Uani 1 1 d . . . C29 C 0.4236(5) 0.0862(3) 0.5510(3) 0.0236(13) Uani 1 1 d . . . H29 H 0.4141 0.0823 0.4912 0.028 Uiso 1 1 calc R . . C30 C 0.5253(5) 0.0692(3) 0.5979(3) 0.0259(13) Uani 1 1 d . . . H30 H 0.5843 0.0541 0.5702 0.031 Uiso 1 1 calc R . . C31 C 0.5407(4) 0.0744(3) 0.6867(3) 0.0227(13) Uani 1 1 d . . . H31 H 0.6103 0.0622 0.7183 0.027 Uiso 1 1 calc R . . C32 C 0.4548(4) 0.0974(3) 0.7302(3) 0.0186(12) Uani 1 1 d . . . C33 C 0.2215(4) 0.1254(3) 0.5337(3) 0.0235(13) Uani 1 1 d . . . H33 H 0.1691 0.1438 0.5706 0.028 Uiso 1 1 calc R . . C34 C 0.2298(5) 0.1827(3) 0.4631(3) 0.0303(14) Uani 1 1 d . . . H34A H 0.2684 0.2256 0.4885 0.045 Uiso 1 1 calc R . . H34B H 0.1555 0.1963 0.4358 0.045 Uiso 1 1 calc R . . H34C H 0.2705 0.1623 0.4209 0.045 Uiso 1 1 calc R . . C35 C 0.1720(5) 0.0538(3) 0.4892(3) 0.0268(13) Uani 1 1 d . . . H35A H 0.2217 0.0355 0.4519 0.040 Uiso 1 1 calc R . . H35B H 0.0997 0.0640 0.4559 0.040 Uiso 1 1 calc R . . H35C H 0.1640 0.0175 0.5323 0.040 Uiso 1 1 calc R . . C36 C 0.4736(4) 0.0998(3) 0.8273(3) 0.0217(12) Uani 1 1 d . . . H36 H 0.4178 0.1337 0.8444 0.026 Uiso 1 1 calc R . . C37 C 0.4500(5) 0.0230(3) 0.8631(3) 0.0288(14) Uani 1 1 d . . . H37A H 0.3745 0.0083 0.8404 0.043 Uiso 1 1 calc R . . H37B H 0.4589 0.0251 0.9249 0.043 Uiso 1 1 calc R . . H37C H 0.5021 -0.0121 0.8461 0.043 Uiso 1 1 calc R . . C38 C 0.5893(4) 0.1277(3) 0.8682(3) 0.0308(14) Uani 1 1 d . . . H38A H 0.6459 0.0935 0.8566 0.046 Uiso 1 1 calc R . . H38B H 0.5920 0.1323 0.9294 0.046 Uiso 1 1 calc R . . H38C H 0.6030 0.1748 0.8442 0.046 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 U1 0.01380(10) 0.01384(10) 0.01410(10) -0.00002(9) 0.00167(7) -0.00122(9) Se1 0.0222(3) 0.0438(4) 0.0167(3) 0.0042(3) -0.0004(2) -0.0055(3) N1 0.016(2) 0.017(2) 0.015(2) 0.0027(18) 0.0035(18) -0.0024(19) C1 0.018(3) 0.021(3) 0.019(3) 0.003(2) -0.001(2) -0.007(2) C2 0.012(3) 0.022(3) 0.028(3) 0.005(2) 0.002(2) -0.006(2) C3 0.013(3) 0.018(3) 0.022(3) 0.004(2) 0.006(2) -0.005(2) C4 0.016(3) 0.011(3) 0.023(3) 0.003(2) 0.002(2) -0.007(2) C5 0.022(3) 0.019(3) 0.020(3) 0.002(2) 0.001(2) -0.009(2) C6 0.030(3) 0.027(3) 0.028(3) -0.002(3) -0.002(3) -0.014(3) C7 0.020(3) 0.032(4) 0.040(4) 0.004(3) 0.003(3) -0.004(3) C8 0.025(3) 0.031(3) 0.027(3) 0.006(3) 0.005(3) -0.001(3) C9 0.026(3) 0.020(3) 0.028(3) 0.006(2) -0.003(3) -0.002(2) C10 0.038(4) 0.019(3) 0.020(3) -0.003(2) 0.005(3) -0.002(3) C11 0.029(3) 0.013(3) 0.027(3) -0.004(2) 0.005(2) -0.004(2) C12 0.021(3) 0.018(3) 0.028(3) 0.003(2) 0.001(2) 0.006(2) C13 0.034(3) 0.012(3) 0.024(3) 0.004(2) 0.002(2) -0.003(3) C14 0.018(3) 0.009(3) 0.031(3) -0.001(2) 0.008(2) -0.002(2) C15 0.020(3) 0.014(3) 0.022(3) 0.000(2) 0.001(2) -0.002(2) C16 0.040(4) 0.030(3) 0.029(3) -0.009(3) 0.003(3) -0.005(3) C17 0.026(3) 0.025(3) 0.044(4) -0.005(3) 0.009(3) 0.009(3) C18 0.039(4) 0.020(3) 0.025(3) 0.005(3) 0.003(3) 0.002(3) C19 0.034(3) 0.026(3) 0.026(3) 0.003(3) 0.015(3) -0.007(3) C20 0.028(3) 0.023(3) 0.033(3) 0.002(3) -0.004(3) -0.007(3) C21 0.018(3) 0.040(4) 0.014(3) 0.002(3) -0.001(2) -0.001(3) C22 0.024(3) 0.036(4) 0.026(3) -0.007(3) 0.002(2) -0.003(3) C23 0.024(3) 0.058(5) 0.039(4) -0.017(4) 0.012(3) -0.004(3) C24 0.030(4) 0.077(5) 0.018(3) -0.001(4) 0.004(3) -0.019(4) C25 0.028(4) 0.056(4) 0.030(4) 0.012(3) -0.009(3) -0.013(3) C26 0.024(3) 0.041(4) 0.017(3) 0.005(3) -0.004(2) 0.000(3) C27 0.020(3) 0.010(3) 0.025(3) 0.001(2) 0.010(2) -0.002(2) C28 0.022(3) 0.017(3) 0.018(3) -0.001(2) 0.001(2) 0.000(2) C29 0.036(3) 0.025(3) 0.011(3) 0.000(2) 0.008(2) 0.001(3) C30 0.027(3) 0.031(3) 0.024(3) 0.002(3) 0.015(3) 0.008(3) C31 0.018(3) 0.026(3) 0.024(3) 0.002(2) 0.004(2) 0.003(2) C32 0.022(3) 0.015(3) 0.020(3) -0.003(2) 0.008(2) -0.003(2) C33 0.026(3) 0.024(3) 0.019(3) -0.004(2) 0.004(2) 0.001(3) C34 0.033(3) 0.028(3) 0.027(3) 0.004(3) -0.003(3) 0.002(3) C35 0.030(3) 0.028(3) 0.021(3) -0.008(3) -0.001(3) -0.003(3) C36 0.021(3) 0.026(3) 0.019(3) -0.001(2) 0.006(2) 0.005(2) C37 0.034(3) 0.035(4) 0.020(3) -0.001(3) 0.010(3) 0.004(3) C38 0.028(3) 0.042(4) 0.022(3) -0.006(3) 0.005(3) 0.000(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag U1 N1 1.984(4) . ? U1 C5 2.723(5) . ? U1 C15 2.723(5) . ? U1 C13 2.725(5) . ? U1 C2 2.731(5) . ? U1 C14 2.731(5) . ? U1 C3 2.735(5) . ? U1 C4 2.737(5) . ? U1 C1 2.738(5) . ? U1 C11 2.756(5) . ? U1 C12 2.768(5) . ? U1 Se1 2.8639(6) . ? Se1 C21 1.918(5) . ? N1 C27 1.403(6) . ? C1 C5 1.413(7) . ? C1 C2 1.416(7) . ? C1 C6 1.504(7) . ? C2 C3 1.415(7) . ? C2 C7 1.516(7) . ? C3 C4 1.414(7) . ? C3 C8 1.494(7) . ? C4 C5 1.413(7) . ? C4 C9 1.498(6) . ? C5 C10 1.509(7) . ? C11 C12 1.400(7) . ? C11 C15 1.425(7) . ? C11 C16 1.509(7) . ? C12 C13 1.429(7) . ? C12 C17 1.510(7) . ? C13 C14 1.417(7) . ? C13 C18 1.502(7) . ? C14 C15 1.417(7) . ? C14 C19 1.502(7) . ? C15 C20 1.493(7) . ? C21 C26 1.383(7) . ? C21 C22 1.392(7) . ? C22 C23 1.393(8) . ? C23 C24 1.368(9) . ? C24 C25 1.369(9) . ? C25 C26 1.386(8) . ? C27 C28 1.419(7) . ? C27 C32 1.421(7) . ? C28 C29 1.397(7) . ? C28 C33 1.513(7) . ? C29 C30 1.360(7) . ? C30 C31 1.379(7) . ? C31 C32 1.390(7) . ? C32 C36 1.505(7) . ? C33 C34 1.535(7) . ? C33 C35 1.550(7) . ? C36 C38 1.525(7) . ? C36 C37 1.547(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 U1 C5 79.50(16) . . ? N1 U1 C15 90.44(16) . . ? C5 U1 C15 169.11(16) . . ? N1 U1 C13 93.70(17) . . ? C5 U1 C13 126.03(15) . . ? C15 U1 C13 49.89(15) . . ? N1 U1 C2 119.95(16) . . ? C5 U1 C2 49.48(16) . . ? C15 U1 C2 135.74(15) . . ? C13 U1 C2 93.65(16) . . ? N1 U1 C14 74.88(15) . . ? C5 U1 C14 140.55(15) . . ? C15 U1 C14 30.12(15) . . ? C13 U1 C14 30.12(15) . . ? C2 U1 C14 123.36(15) . . ? N1 U1 C3 128.99(16) . . ? C5 U1 C3 49.75(16) . . ? C15 U1 C3 140.55(15) . . ? C13 U1 C3 118.15(16) . . ? C2 U1 C3 30.01(14) . . ? C14 U1 C3 147.63(15) . . ? N1 U1 C4 102.00(16) . . ? C5 U1 C4 30.00(14) . . ? C15 U1 C4 159.99(15) . . ? C13 U1 C4 142.69(15) . . ? C2 U1 C4 49.21(15) . . ? C14 U1 C4 169.51(15) . . ? C3 U1 C4 29.95(14) . . ? N1 U1 C1 89.95(16) . . ? C5 U1 C1 29.99(14) . . ? C15 U1 C1 147.54(15) . . ? C13 U1 C1 97.70(15) . . ? C2 U1 C1 30.02(15) . . ? C14 U1 C1 120.23(15) . . ? C3 U1 C1 49.72(15) . . ? C4 U1 C1 49.36(15) . . ? N1 U1 C11 120.11(16) . . ? C5 U1 C11 158.35(16) . . ? C15 U1 C11 30.15(15) . . ? C13 U1 C11 49.35(16) . . ? C2 U1 C11 109.17(16) . . ? C14 U1 C11 49.33(16) . . ? C3 U1 C11 110.77(16) . . ? C4 U1 C11 136.77(16) . . ? C1 U1 C11 132.93(16) . . ? N1 U1 C12 122.41(16) . . ? C5 U1 C12 133.83(16) . . ? C15 U1 C12 49.42(16) . . ? C13 U1 C12 30.14(15) . . ? C2 U1 C12 86.34(16) . . ? C14 U1 C12 49.36(16) . . ? C3 U1 C12 100.01(16) . . ? C4 U1 C12 129.91(15) . . ? C1 U1 C12 104.74(16) . . ? C11 U1 C12 29.36(15) . . ? N1 U1 Se1 102.17(11) . . ? C5 U1 Se1 105.33(11) . . ? C15 U1 Se1 80.72(10) . . ? C13 U1 Se1 128.24(11) . . ? C2 U1 Se1 118.33(11) . . ? C14 U1 Se1 109.03(11) . . ? C3 U1 Se1 88.63(10) . . ? C4 U1 Se1 81.37(10) . . ? C1 U1 Se1 130.73(11) . . ? C11 U1 Se1 80.73(11) . . ? C12 U1 Se1 107.91(11) . . ? C21 Se1 U1 126.41(15) . . ? C27 N1 U1 171.4(3) . . ? C5 C1 C2 107.5(4) . . ? C5 C1 C6 127.8(5) . . ? C2 C1 C6 124.2(5) . . ? C5 C1 U1 74.4(3) . . ? C2 C1 U1 74.7(3) . . ? C6 C1 U1 123.2(3) . . ? C3 C2 C1 108.7(5) . . ? C3 C2 C7 126.3(5) . . ? C1 C2 C7 123.6(5) . . ? C3 C2 U1 75.2(3) . . ? C1 C2 U1 75.3(3) . . ? C7 C2 U1 126.9(3) . . ? C4 C3 C2 107.2(5) . . ? C4 C3 C8 127.9(5) . . ? C2 C3 C8 124.8(5) . . ? C4 C3 U1 75.1(3) . . ? C2 C3 U1 74.8(3) . . ? C8 C3 U1 118.9(3) . . ? C5 C4 C3 108.6(4) . . ? C5 C4 C9 124.6(5) . . ? C3 C4 C9 126.3(5) . . ? C5 C4 U1 74.4(3) . . ? C3 C4 U1 74.9(3) . . ? C9 C4 U1 123.5(3) . . ? C4 C5 C1 108.0(5) . . ? C4 C5 C10 124.6(5) . . ? C1 C5 C10 127.0(5) . . ? C4 C5 U1 75.6(3) . . ? C1 C5 U1 75.6(3) . . ? C10 C5 U1 120.8(3) . . ? C12 C11 C15 108.7(5) . . ? C12 C11 C16 124.0(5) . . ? C15 C11 C16 126.8(5) . . ? C12 C11 U1 75.8(3) . . ? C15 C11 U1 73.7(3) . . ? C16 C11 U1 122.7(4) . . ? C11 C12 C13 108.0(5) . . ? C11 C12 C17 124.7(5) . . ? C13 C12 C17 126.5(5) . . ? C11 C12 U1 74.8(3) . . ? C13 C12 U1 73.2(3) . . ? C17 C12 U1 126.2(4) . . ? C14 C13 C12 107.6(5) . . ? C14 C13 C18 125.4(5) . . ? C12 C13 C18 126.5(5) . . ? C14 C13 U1 75.2(3) . . ? C12 C13 U1 76.6(3) . . ? C18 C13 U1 120.9(3) . . ? C15 C14 C13 108.3(5) . . ? C15 C14 C19 125.4(5) . . ? C13 C14 C19 125.5(5) . . ? C15 C14 U1 74.6(3) . . ? C13 C14 U1 74.7(3) . . ? C19 C14 U1 124.3(3) . . ? C14 C15 C11 107.3(4) . . ? C14 C15 C20 126.5(5) . . ? C11 C15 C20 125.9(5) . . ? C14 C15 U1 75.2(3) . . ? C11 C15 U1 76.2(3) . . ? C20 C15 U1 119.0(3) . . ? C26 C21 C22 118.8(5) . . ? C26 C21 Se1 120.3(4) . . ? C22 C21 Se1 120.7(4) . . ? C21 C22 C23 119.7(6) . . ? C24 C23 C22 120.4(6) . . ? C23 C24 C25 120.5(6) . . ? C24 C25 C26 119.6(6) . . ? C21 C26 C25 121.0(6) . . ? N1 C27 C28 121.6(4) . . ? N1 C27 C32 119.0(4) . . ? C28 C27 C32 119.4(5) . . ? C29 C28 C27 118.5(5) . . ? C29 C28 C33 119.0(5) . . ? C27 C28 C33 122.5(5) . . ? C30 C29 C28 122.0(5) . . ? C29 C30 C31 119.8(5) . . ? C30 C31 C32 121.7(5) . . ? C31 C32 C27 118.6(5) . . ? C31 C32 C36 120.1(5) . . ? C27 C32 C36 121.3(4) . . ? C28 C33 C34 113.4(5) . . ? C28 C33 C35 110.1(4) . . ? C34 C33 C35 108.0(4) . . ? C32 C36 C38 114.6(4) . . ? C32 C36 C37 109.5(4) . . ? C38 C36 C37 110.8(4) . . ? 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 N1 U1 Se1 C21 -143.9(3) . . . . ? C5 U1 Se1 C21 -61.6(2) . . . . ? C15 U1 Se1 C21 127.7(2) . . . . ? C13 U1 Se1 C21 111.4(3) . . . . ? C2 U1 Se1 C21 -9.7(3) . . . . ? C14 U1 Se1 C21 138.1(2) . . . . ? C3 U1 Se1 C21 -14.2(2) . . . . ? C4 U1 Se1 C21 -43.4(2) . . . . ? C1 U1 Se1 C21 -43.3(3) . . . . ? C11 U1 Se1 C21 97.1(2) . . . . ? C12 U1 Se1 C21 85.9(3) . . . . ? C5 U1 N1 C27 -140(2) . . . . ? C15 U1 N1 C27 44(2) . . . . ? C13 U1 N1 C27 94(2) . . . . ? C2 U1 N1 C27 -170(2) . . . . ? C14 U1 N1 C27 70(2) . . . . ? C3 U1 N1 C27 -135(2) . . . . ? C4 U1 N1 C27 -120(2) . . . . ? C1 U1 N1 C27 -169(2) . . . . ? C11 U1 N1 C27 49(2) . . . . ? C12 U1 N1 C27 84(2) . . . . ? Se1 U1 N1 C27 -37(2) . . . . ? N1 U1 C1 C5 68.7(3) . . . . ? C15 U1 C1 C5 159.4(3) . . . . ? C13 U1 C1 C5 162.4(3) . . . . ? C2 U1 C1 C5 -113.6(4) . . . . ? C14 U1 C1 C5 141.1(3) . . . . ? C3 U1 C1 C5 -76.9(3) . . . . ? C4 U1 C1 C5 -37.2(3) . . . . ? C11 U1 C1 C5 -158.1(3) . . . . ? C12 U1 C1 C5 -167.7(3) . . . . ? Se1 U1 C1 C5 -37.4(4) . . . . ? N1 U1 C1 C2 -177.7(3) . . . . ? C5 U1 C1 C2 113.6(4) . . . . ? C15 U1 C1 C2 -86.9(4) . . . . ? C13 U1 C1 C2 -83.9(3) . . . . ? C14 U1 C1 C2 -105.3(3) . . . . ? C3 U1 C1 C2 36.7(3) . . . . ? C4 U1 C1 C2 76.4(3) . . . . ? C11 U1 C1 C2 -44.5(4) . . . . ? C12 U1 C1 C2 -54.0(3) . . . . ? Se1 U1 C1 C2 76.2(3) . . . . ? N1 U1 C1 C6 -56.6(4) . . . . ? C5 U1 C1 C6 -125.3(6) . . . . ? C15 U1 C1 C6 34.2(6) . . . . ? C13 U1 C1 C6 37.2(4) . . . . ? C2 U1 C1 C6 121.1(6) . . . . ? C14 U1 C1 C6 15.8(5) . . . . ? C3 U1 C1 C6 157.8(5) . . . . ? C4 U1 C1 C6 -162.5(5) . . . . ? C11 U1 C1 C6 76.6(5) . . . . ? C12 U1 C1 C6 67.1(4) . . . . ? Se1 U1 C1 C6 -162.7(4) . . . . ? C5 C1 C2 C3 -0.6(6) . . . . ? C6 C1 C2 C3 171.6(5) . . . . ? U1 C1 C2 C3 -68.4(3) . . . . ? C5 C1 C2 C7 -167.5(5) . . . . ? C6 C1 C2 C7 4.8(8) . . . . ? U1 C1 C2 C7 124.8(5) . . . . ? C5 C1 C2 U1 67.8(3) . . . . ? C6 C1 C2 U1 -120.0(5) . . . . ? N1 U1 C2 C3 117.0(3) . . . . ? C5 U1 C2 C3 77.3(3) . . . . ? C15 U1 C2 C3 -115.8(3) . . . . ? C13 U1 C2 C3 -146.6(3) . . . . ? C14 U1 C2 C3 -151.9(3) . . . . ? C4 U1 C2 C3 37.4(3) . . . . ? C1 U1 C2 C3 114.3(4) . . . . ? C11 U1 C2 C3 -98.6(3) . . . . ? C12 U1 C2 C3 -117.3(3) . . . . ? Se1 U1 C2 C3 -8.9(3) . . . . ? N1 U1 C2 C1 2.7(4) . . . . ? C5 U1 C2 C1 -37.0(3) . . . . ? C15 U1 C2 C1 129.8(3) . . . . ? C13 U1 C2 C1 99.1(3) . . . . ? C14 U1 C2 C1 93.8(3) . . . . ? C3 U1 C2 C1 -114.3(4) . . . . ? C4 U1 C2 C1 -76.9(3) . . . . ? C11 U1 C2 C1 147.1(3) . . . . ? C12 U1 C2 C1 128.3(3) . . . . ? Se1 U1 C2 C1 -123.3(3) . . . . ? N1 U1 C2 C7 -118.5(5) . . . . ? C5 U1 C2 C7 -158.2(5) . . . . ? C15 U1 C2 C7 8.7(6) . . . . ? C13 U1 C2 C7 -22.1(5) . . . . ? C14 U1 C2 C7 -27.4(5) . . . . ? C3 U1 C2 C7 124.5(6) . . . . ? C4 U1 C2 C7 161.9(6) . . . . ? C1 U1 C2 C7 -121.1(6) . . . . ? C11 U1 C2 C7 26.0(5) . . . . ? C12 U1 C2 C7 7.2(5) . . . . ? Se1 U1 C2 C7 115.6(4) . . . . ? C1 C2 C3 C4 -0.3(6) . . . . ? C7 C2 C3 C4 166.1(5) . . . . ? U1 C2 C3 C4 -68.7(3) . . . . ? C1 C2 C3 C8 -176.7(5) . . . . ? C7 C2 C3 C8 -10.3(8) . . . . ? U1 C2 C3 C8 114.9(5) . . . . ? C1 C2 C3 U1 68.5(4) . . . . ? C7 C2 C3 U1 -125.1(5) . . . . ? N1 U1 C3 C4 29.6(4) . . . . ? C5 U1 C3 C4 36.5(3) . . . . ? C15 U1 C3 C4 -148.5(3) . . . . ? C13 U1 C3 C4 151.4(3) . . . . ? C2 U1 C3 C4 112.9(4) . . . . ? C14 U1 C3 C4 160.2(3) . . . . ? C1 U1 C3 C4 76.2(3) . . . . ? C11 U1 C3 C4 -154.5(3) . . . . ? C12 U1 C3 C4 177.1(3) . . . . ? Se1 U1 C3 C4 -75.0(3) . . . . ? N1 U1 C3 C2 -83.3(3) . . . . ? C5 U1 C3 C2 -76.3(3) . . . . ? C15 U1 C3 C2 98.6(4) . . . . ? C13 U1 C3 C2 38.6(4) . . . . ? C14 U1 C3 C2 47.3(5) . . . . ? C4 U1 C3 C2 -112.9(4) . . . . ? C1 U1 C3 C2 -36.7(3) . . . . ? C11 U1 C3 C2 92.6(3) . . . . ? C12 U1 C3 C2 64.2(3) . . . . ? Se1 U1 C3 C2 172.2(3) . . . . ? N1 U1 C3 C8 155.0(3) . . . . ? C5 U1 C3 C8 161.9(5) . . . . ? C15 U1 C3 C8 -23.2(5) . . . . ? C13 U1 C3 C8 -83.2(4) . . . . ? C2 U1 C3 C8 -121.8(5) . . . . ? C14 U1 C3 C8 -74.4(5) . . . . ? C4 U1 C3 C8 125.4(5) . . . . ? C1 U1 C3 C8 -158.5(5) . . . . ? C11 U1 C3 C8 -29.1(4) . . . . ? C12 U1 C3 C8 -57.5(4) . . . . ? Se1 U1 C3 C8 50.4(4) . . . . ? C2 C3 C4 C5 1.1(5) . . . . ? C8 C3 C4 C5 177.3(5) . . . . ? U1 C3 C4 C5 -67.4(3) . . . . ? C2 C3 C4 C9 -170.7(5) . . . . ? C8 C3 C4 C9 5.5(8) . . . . ? U1 C3 C4 C9 120.8(5) . . . . ? C2 C3 C4 U1 68.5(3) . . . . ? C8 C3 C4 U1 -115.2(5) . . . . ? N1 U1 C4 C5 -42.2(3) . . . . ? C15 U1 C4 C5 -169.6(4) . . . . ? C13 U1 C4 C5 70.6(4) . . . . ? C2 U1 C4 C5 77.2(3) . . . . ? C14 U1 C4 C5 29.3(10) . . . . ? C3 U1 C4 C5 114.7(4) . . . . ? C1 U1 C4 C5 37.2(3) . . . . ? C11 U1 C4 C5 150.6(3) . . . . ? C12 U1 C4 C5 110.9(3) . . . . ? Se1 U1 C4 C5 -142.9(3) . . . . ? N1 U1 C4 C3 -156.9(3) . . . . ? C5 U1 C4 C3 -114.7(4) . . . . ? C15 U1 C4 C3 75.8(5) . . . . ? C13 U1 C4 C3 -44.1(4) . . . . ? C2 U1 C4 C3 -37.5(3) . . . . ? C14 U1 C4 C3 -85.4(9) . . . . ? C1 U1 C4 C3 -77.5(3) . . . . ? C11 U1 C4 C3 36.0(4) . . . . ? C12 U1 C4 C3 -3.8(4) . . . . ? Se1 U1 C4 C3 102.4(3) . . . . ? N1 U1 C4 C9 79.3(4) . . . . ? C5 U1 C4 C9 121.5(6) . . . . ? C15 U1 C4 C9 -48.1(7) . . . . ? C13 U1 C4 C9 -167.9(4) . . . . ? C2 U1 C4 C9 -161.3(5) . . . . ? C14 U1 C4 C9 150.8(7) . . . . ? C3 U1 C4 C9 -123.8(6) . . . . ? C1 U1 C4 C9 158.7(5) . . . . ? C11 U1 C4 C9 -87.9(4) . . . . ? C12 U1 C4 C9 -127.6(4) . . . . ? Se1 U1 C4 C9 -21.4(4) . . . . ? C3 C4 C5 C1 -1.5(6) . . . . ? C9 C4 C5 C1 170.5(4) . . . . ? U1 C4 C5 C1 -69.3(3) . . . . ? C3 C4 C5 C10 -174.5(5) . . . . ? C9 C4 C5 C10 -2.6(8) . . . . ? U1 C4 C5 C10 117.7(5) . . . . ? C3 C4 C5 U1 67.8(3) . . . . ? C9 C4 C5 U1 -120.3(5) . . . . ? C2 C1 C5 C4 1.3(6) . . . . ? C6 C1 C5 C4 -170.6(5) . . . . ? U1 C1 C5 C4 69.3(3) . . . . ? C2 C1 C5 C10 174.1(5) . . . . ? C6 C1 C5 C10 2.2(8) . . . . ? U1 C1 C5 C10 -117.9(5) . . . . ? C2 C1 C5 U1 -68.0(3) . . . . ? C6 C1 C5 U1 120.2(5) . . . . ? N1 U1 C5 C4 138.1(3) . . . . ? C15 U1 C5 C4 160.8(7) . . . . ? C13 U1 C5 C4 -135.0(3) . . . . ? C2 U1 C5 C4 -76.2(3) . . . . ? C14 U1 C5 C4 -171.9(3) . . . . ? C3 U1 C5 C4 -36.5(3) . . . . ? C1 U1 C5 C4 -113.3(5) . . . . ? C11 U1 C5 C4 -65.6(5) . . . . ? C12 U1 C5 C4 -96.7(3) . . . . ? Se1 U1 C5 C4 38.2(3) . . . . ? N1 U1 C5 C1 -108.6(3) . . . . ? C15 U1 C5 C1 -85.9(8) . . . . ? C13 U1 C5 C1 -21.7(4) . . . . ? C2 U1 C5 C1 37.1(3) . . . . ? C14 U1 C5 C1 -58.6(4) . . . . ? C3 U1 C5 C1 76.8(3) . . . . ? C4 U1 C5 C1 113.3(5) . . . . ? C11 U1 C5 C1 47.7(6) . . . . ? C12 U1 C5 C1 16.6(4) . . . . ? Se1 U1 C5 C1 151.5(3) . . . . ? N1 U1 C5 C10 16.1(4) . . . . ? C15 U1 C5 C10 38.8(10) . . . . ? C13 U1 C5 C10 103.0(4) . . . . ? C2 U1 C5 C10 161.8(5) . . . . ? C14 U1 C5 C10 66.1(5) . . . . ? C3 U1 C5 C10 -158.4(5) . . . . ? C4 U1 C5 C10 -122.0(5) . . . . ? C1 U1 C5 C10 124.7(5) . . . . ? C11 U1 C5 C10 172.5(4) . . . . ? C12 U1 C5 C10 141.4(4) . . . . ? Se1 U1 C5 C10 -83.8(4) . . . . ? N1 U1 C11 C12 103.5(3) . . . . ? C5 U1 C11 C12 -49.5(6) . . . . ? C15 U1 C11 C12 114.8(5) . . . . ? C13 U1 C11 C12 37.0(3) . . . . ? C2 U1 C11 C12 -40.9(4) . . . . ? C14 U1 C11 C12 77.1(3) . . . . ? C3 U1 C11 C12 -72.8(3) . . . . ? C4 U1 C11 C12 -91.1(4) . . . . ? C1 U1 C11 C12 -19.1(4) . . . . ? Se1 U1 C11 C12 -157.8(3) . . . . ? N1 U1 C11 C15 -11.3(4) . . . . ? C5 U1 C11 C15 -164.2(4) . . . . ? C13 U1 C11 C15 -77.7(3) . . . . ? C2 U1 C11 C15 -155.7(3) . . . . ? C14 U1 C11 C15 -37.7(3) . . . . ? C3 U1 C11 C15 172.4(3) . . . . ? C4 U1 C11 C15 154.1(3) . . . . ? C1 U1 C11 C15 -133.9(3) . . . . ? C12 U1 C11 C15 -114.8(5) . . . . ? Se1 U1 C11 C15 87.5(3) . . . . ? N1 U1 C11 C16 -135.0(4) . . . . ? C5 U1 C11 C16 72.1(6) . . . . ? C15 U1 C11 C16 -123.7(6) . . . . ? C13 U1 C11 C16 158.6(5) . . . . ? C2 U1 C11 C16 80.7(4) . . . . ? C14 U1 C11 C16 -161.4(5) . . . . ? C3 U1 C11 C16 48.7(5) . . . . ? C4 U1 C11 C16 30.5(5) . . . . ? C1 U1 C11 C16 102.5(4) . . . . ? C12 U1 C11 C16 121.6(6) . . . . ? Se1 U1 C11 C16 -36.2(4) . . . . ? C15 C11 C12 C13 0.6(6) . . . . ? C16 C11 C12 C13 173.6(5) . . . . ? U1 C11 C12 C13 -66.3(4) . . . . ? C15 C11 C12 C17 -169.3(5) . . . . ? C16 C11 C12 C17 3.6(8) . . . . ? U1 C11 C12 C17 123.7(5) . . . . ? C15 C11 C12 U1 66.9(4) . . . . ? C16 C11 C12 U1 -120.1(5) . . . . ? N1 U1 C12 C11 -94.8(3) . . . . ? C5 U1 C12 C11 157.1(3) . . . . ? C15 U1 C12 C11 -36.9(3) . . . . ? C13 U1 C12 C11 -114.6(5) . . . . ? C2 U1 C12 C11 141.7(3) . . . . ? C14 U1 C12 C11 -76.9(3) . . . . ? C3 U1 C12 C11 114.9(3) . . . . ? C4 U1 C12 C11 116.8(3) . . . . ? C1 U1 C12 C11 165.6(3) . . . . ? Se1 U1 C12 C11 23.1(3) . . . . ? N1 U1 C12 C13 19.8(4) . . . . ? C5 U1 C12 C13 -88.3(4) . . . . ? C15 U1 C12 C13 77.6(3) . . . . ? C2 U1 C12 C13 -103.7(3) . . . . ? C14 U1 C12 C13 37.6(3) . . . . ? C3 U1 C12 C13 -130.6(3) . . . . ? C4 U1 C12 C13 -128.7(3) . . . . ? C1 U1 C12 C13 -79.8(3) . . . . ? C11 U1 C12 C13 114.6(5) . . . . ? Se1 U1 C12 C13 137.6(3) . . . . ? N1 U1 C12 C17 143.1(4) . . . . ? C5 U1 C12 C17 35.0(5) . . . . ? C15 U1 C12 C17 -159.0(5) . . . . ? C13 U1 C12 C17 123.3(6) . . . . ? C2 U1 C12 C17 19.6(5) . . . . ? C14 U1 C12 C17 161.0(5) . . . . ? C3 U1 C12 C17 -7.2(5) . . . . ? C4 U1 C12 C17 -5.3(5) . . . . ? C1 U1 C12 C17 43.6(5) . . . . ? C11 U1 C12 C17 -122.1(6) . . . . ? Se1 U1 C12 C17 -99.0(4) . . . . ? C11 C12 C13 C14 -2.1(6) . . . . ? C17 C12 C13 C14 167.6(5) . . . . ? U1 C12 C13 C14 -69.4(3) . . . . ? C11 C12 C13 C18 -173.9(5) . . . . ? C17 C12 C13 C18 -4.2(9) . . . . ? U1 C12 C13 C18 118.7(5) . . . . ? C11 C12 C13 U1 67.3(4) . . . . ? C17 C12 C13 U1 -122.9(5) . . . . ? N1 U1 C13 C14 -50.8(3) . . . . ? C5 U1 C13 C14 -130.5(3) . . . . ? C15 U1 C13 C14 36.7(3) . . . . ? C2 U1 C13 C14 -171.1(3) . . . . ? C3 U1 C13 C14 170.7(3) . . . . ? C4 U1 C13 C14 -166.1(3) . . . . ? C1 U1 C13 C14 -141.2(3) . . . . ? C11 U1 C13 C14 76.6(3) . . . . ? C12 U1 C13 C14 112.6(4) . . . . ? Se1 U1 C13 C14 57.9(3) . . . . ? N1 U1 C13 C12 -163.4(3) . . . . ? C5 U1 C13 C12 116.9(3) . . . . ? C15 U1 C13 C12 -75.9(3) . . . . ? C2 U1 C13 C12 76.3(3) . . . . ? C14 U1 C13 C12 -112.6(4) . . . . ? C3 U1 C13 C12 58.1(3) . . . . ? C4 U1 C13 C12 81.2(4) . . . . ? C1 U1 C13 C12 106.2(3) . . . . ? C11 U1 C13 C12 -36.0(3) . . . . ? Se1 U1 C13 C12 -54.7(3) . . . . ? N1 U1 C13 C18 71.9(4) . . . . ? C5 U1 C13 C18 -7.8(5) . . . . ? C15 U1 C13 C18 159.3(5) . . . . ? C2 U1 C13 C18 -48.5(4) . . . . ? C14 U1 C13 C18 122.6(6) . . . . ? C3 U1 C13 C18 -66.7(5) . . . . ? C4 U1 C13 C18 -43.5(6) . . . . ? C1 U1 C13 C18 -18.6(4) . . . . ? C11 U1 C13 C18 -160.7(5) . . . . ? C12 U1 C13 C18 -124.8(6) . . . . ? Se1 U1 C13 C18 -179.5(4) . . . . ? C12 C13 C14 C15 2.8(6) . . . . ? C18 C13 C14 C15 174.7(5) . . . . ? U1 C13 C14 C15 -67.7(3) . . . . ? C12 C13 C14 C19 -168.0(5) . . . . ? C18 C13 C14 C19 3.9(8) . . . . ? U1 C13 C14 C19 121.5(5) . . . . ? C12 C13 C14 U1 70.4(4) . . . . ? C18 C13 C14 U1 -117.6(5) . . . . ? N1 U1 C14 C15 -118.8(3) . . . . ? C5 U1 C14 C15 -170.1(3) . . . . ? C13 U1 C14 C15 114.4(4) . . . . ? C2 U1 C14 C15 125.0(3) . . . . ? C3 U1 C14 C15 98.9(4) . . . . ? C4 U1 C14 C15 167.3(7) . . . . ? C1 U1 C14 C15 160.3(3) . . . . ? C11 U1 C14 C15 37.7(3) . . . . ? C12 U1 C14 C15 76.8(3) . . . . ? Se1 U1 C14 C15 -20.9(3) . . . . ? N1 U1 C14 C13 126.8(3) . . . . ? C5 U1 C14 C13 75.5(4) . . . . ? C15 U1 C14 C13 -114.4(4) . . . . ? C2 U1 C14 C13 10.6(4) . . . . ? C3 U1 C14 C13 -15.5(5) . . . . ? C4 U1 C14 C13 52.9(9) . . . . ? C1 U1 C14 C13 45.9(4) . . . . ? C11 U1 C14 C13 -76.7(3) . . . . ? C12 U1 C14 C13 -37.6(3) . . . . ? Se1 U1 C14 C13 -135.3(3) . . . . ? N1 U1 C14 C19 3.9(4) . . . . ? C5 U1 C14 C19 -47.4(5) . . . . ? C15 U1 C14 C19 122.7(6) . . . . ? C13 U1 C14 C19 -122.9(6) . . . . ? C2 U1 C14 C19 -112.3(4) . . . . ? C3 U1 C14 C19 -138.4(4) . . . . ? C4 U1 C14 C19 -70.0(10) . . . . ? C1 U1 C14 C19 -77.0(4) . . . . ? C11 U1 C14 C19 160.4(5) . . . . ? C12 U1 C14 C19 -160.5(5) . . . . ? Se1 U1 C14 C19 101.8(4) . . . . ? C13 C14 C15 C11 -2.4(6) . . . . ? C19 C14 C15 C11 168.4(5) . . . . ? U1 C14 C15 C11 -70.1(3) . . . . ? C13 C14 C15 C20 -177.0(5) . . . . ? C19 C14 C15 C20 -6.1(8) . . . . ? U1 C14 C15 C20 115.3(5) . . . . ? C13 C14 C15 U1 67.7(3) . . . . ? C19 C14 C15 U1 -121.5(5) . . . . ? C12 C11 C15 C14 1.1(6) . . . . ? C16 C11 C15 C14 -171.6(5) . . . . ? U1 C11 C15 C14 69.4(3) . . . . ? C12 C11 C15 C20 175.7(5) . . . . ? C16 C11 C15 C20 3.0(9) . . . . ? U1 C11 C15 C20 -115.9(5) . . . . ? C12 C11 C15 U1 -68.4(4) . . . . ? C16 C11 C15 U1 119.0(5) . . . . ? N1 U1 C15 C14 57.8(3) . . . . ? C5 U1 C15 C14 35.4(9) . . . . ? C13 U1 C15 C14 -36.7(3) . . . . ? C2 U1 C15 C14 -78.5(4) . . . . ? C3 U1 C15 C14 -123.7(3) . . . . ? C4 U1 C15 C14 -173.3(4) . . . . ? C1 U1 C15 C14 -32.8(5) . . . . ? C11 U1 C15 C14 -112.5(4) . . . . ? C12 U1 C15 C14 -76.6(3) . . . . ? Se1 U1 C15 C14 160.0(3) . . . . ? N1 U1 C15 C11 170.2(3) . . . . ? C5 U1 C15 C11 147.9(7) . . . . ? C13 U1 C15 C11 75.8(3) . . . . ? C2 U1 C15 C11 33.9(4) . . . . ? C14 U1 C15 C11 112.5(4) . . . . ? C3 U1 C15 C11 -11.2(4) . . . . ? C4 U1 C15 C11 -60.8(6) . . . . ? C1 U1 C15 C11 79.6(4) . . . . ? C12 U1 C15 C11 35.9(3) . . . . ? Se1 U1 C15 C11 -87.5(3) . . . . ? N1 U1 C15 C20 -66.1(4) . . . . ? C5 U1 C15 C20 -88.4(9) . . . . ? C13 U1 C15 C20 -160.6(5) . . . . ? C2 U1 C15 C20 157.6(4) . . . . ? C14 U1 C15 C20 -123.9(5) . . . . ? C3 U1 C15 C20 112.5(4) . . . . ? C4 U1 C15 C20 62.9(6) . . . . ? C1 U1 C15 C20 -156.7(4) . . . . ? C11 U1 C15 C20 123.7(5) . . . . ? C12 U1 C15 C20 159.6(5) . . . . ? Se1 U1 C15 C20 36.2(4) . . . . ? U1 Se1 C21 C26 111.4(4) . . . . ? U1 Se1 C21 C22 -74.8(5) . . . . ? C26 C21 C22 C23 0.6(8) . . . . ? Se1 C21 C22 C23 -173.4(4) . . . . ? C21 C22 C23 C24 -0.9(9) . . . . ? C22 C23 C24 C25 0.1(9) . . . . ? C23 C24 C25 C26 1.0(9) . . . . ? C22 C21 C26 C25 0.6(8) . . . . ? Se1 C21 C26 C25 174.5(4) . . . . ? C24 C25 C26 C21 -1.4(8) . . . . ? U1 N1 C27 C28 -148(2) . . . . ? U1 N1 C27 C32 30(3) . . . . ? N1 C27 C28 C29 177.7(4) . . . . ? C32 C27 C28 C29 0.0(7) . . . . ? N1 C27 C28 C33 -4.2(7) . . . . ? C32 C27 C28 C33 178.1(5) . . . . ? C27 C28 C29 C30 -0.1(8) . . . . ? C33 C28 C29 C30 -178.2(5) . . . . ? C28 C29 C30 C31 0.3(8) . . . . ? C29 C30 C31 C32 -0.6(8) . . . . ? C30 C31 C32 C27 0.5(8) . . . . ? C30 C31 C32 C36 177.8(5) . . . . ? N1 C27 C32 C31 -178.0(4) . . . . ? C28 C27 C32 C31 -0.3(7) . . . . ? N1 C27 C32 C36 4.7(7) . . . . ? C28 C27 C32 C36 -177.5(5) . . . . ? C29 C28 C33 C34 -56.2(6) . . . . ? C27 C28 C33 C34 125.7(5) . . . . ? C29 C28 C33 C35 65.0(6) . . . . ? C27 C28 C33 C35 -113.1(5) . . . . ? C31 C32 C36 C38 40.0(7) . . . . ? C27 C32 C36 C38 -142.8(5) . . . . ? C31 C32 C36 C37 -85.3(6) . . . . ? C27 C32 C36 C37 92.0(6) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.881 _refine_diff_density_min -0.806 _refine_diff_density_rms 0.154 #==============END================== #Compound 4 data_apx754 _database_code_depnum_ccdc_archive 'CCDC 707531' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H52 N Te U' _chemical_formula_weight 888.44 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' U U -9.6767 9.6646 '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 10.078(2) _cell_length_b 10.161(2) _cell_length_c 18.643(4) _cell_angle_alpha 76.745(2) _cell_angle_beta 78.811(2) _cell_angle_gamma 70.303(2) _cell_volume 1735.1(7) _cell_formula_units_Z 2 _cell_measurement_temperature 120(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'irregular plate' _exptl_crystal_colour dark _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.701 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 862 _exptl_absorpt_coefficient_mu 5.527 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5117 _exptl_absorpt_correction_T_max 0.8517 _exptl_absorpt_process_details 'SADABS 2.03 (Sheldrick, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(1) _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 D8 with APEXII CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 16660 _diffrn_reflns_av_R_equivalents 0.0572 _diffrn_reflns_av_sigmaI/netI 0.0754 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 25.33 _reflns_number_total 6280 _reflns_number_gt 5018 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX II, v. 1.08 (Bruker AXS, 2003)' _computing_cell_refinement 'SAINT+, v. 7.06 (Bruker AXS, 2001)' _computing_data_reduction 'SAINT+, v. 7.06 (Bruker AXS, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL, v. 6.10, (Bruker AXS, 2000)' _computing_publication_material 'SHELXTL, v. 6.10, (Bruker AXS, 2000)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6280 _refine_ls_number_parameters 370 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0652 _refine_ls_R_factor_gt 0.0469 _refine_ls_wR_factor_ref 0.1147 _refine_ls_wR_factor_gt 0.1069 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.000 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group U1 U 0.93989(3) 0.10069(3) 0.233497(16) 0.01805(11) Uani 1 1 d . . . Te1 Te 1.25196(6) 0.06890(6) 0.16713(3) 0.02780(16) Uani 1 1 d . . . N1 N 0.9001(7) 0.1940(7) 0.3198(3) 0.0205(15) Uani 1 1 d . . . C1 C 1.0450(10) -0.1851(8) 0.2291(5) 0.026(2) Uani 1 1 d . . . C2 C 0.8963(11) -0.1589(8) 0.2474(5) 0.031(2) Uani 1 1 d . . . C3 C 0.8595(10) -0.1254(9) 0.3194(5) 0.033(2) Uani 1 1 d . . . C4 C 0.9862(10) -0.1323(8) 0.3458(5) 0.027(2) Uani 1 1 d . . . C5 C 1.0997(10) -0.1705(9) 0.2889(5) 0.027(2) Uani 1 1 d . . . C6 C 1.1279(11) -0.2332(9) 0.1581(5) 0.036(2) Uani 1 1 d . . . H6A H 1.0634 -0.2332 0.1264 0.054 Uiso 1 1 calc R . . H6B H 1.1920 -0.3274 0.1696 0.054 Uiso 1 1 calc R . . H6C H 1.1811 -0.1695 0.1332 0.054 Uiso 1 1 calc R . . C7 C 0.8008(11) -0.1933(10) 0.2074(6) 0.043(3) Uani 1 1 d . . . H7A H 0.7050 -0.1643 0.2315 0.064 Uiso 1 1 calc R . . H7B H 0.8310 -0.2938 0.2080 0.064 Uiso 1 1 calc R . . H7C H 0.8050 -0.1440 0.1569 0.064 Uiso 1 1 calc R . . C8 C 0.7164(10) -0.1161(10) 0.3659(6) 0.041(2) Uani 1 1 d . . . H8A H 0.7164 -0.0921 0.4128 0.061 Uiso 1 1 calc R . . H8B H 0.6991 -0.2060 0.3741 0.061 Uiso 1 1 calc R . . H8C H 0.6431 -0.0442 0.3402 0.061 Uiso 1 1 calc R . . C9 C 0.9988(10) -0.1230(9) 0.4234(5) 0.032(2) Uani 1 1 d . . . H9A H 1.0950 -0.1300 0.4265 0.048 Uiso 1 1 calc R . . H9B H 0.9732 -0.1992 0.4578 0.048 Uiso 1 1 calc R . . H9C H 0.9364 -0.0337 0.4353 0.048 Uiso 1 1 calc R . . C10 C 1.2534(9) -0.2163(9) 0.3009(5) 0.030(2) Uani 1 1 d . . . H10A H 1.2602 -0.1930 0.3468 0.046 Uiso 1 1 calc R . . H10B H 1.3047 -0.1681 0.2606 0.046 Uiso 1 1 calc R . . H10C H 1.2933 -0.3170 0.3028 0.046 Uiso 1 1 calc R . . C11 C 0.6873(9) 0.2465(8) 0.1826(4) 0.0217(18) Uani 1 1 d . . . C12 C 0.7720(9) 0.1890(8) 0.1200(4) 0.0212(18) Uani 1 1 d . . . C13 C 0.8796(9) 0.2557(9) 0.0945(4) 0.0220(18) Uani 1 1 d . . . C14 C 0.8595(9) 0.3572(8) 0.1398(4) 0.0249(19) Uani 1 1 d . . . C15 C 0.7402(9) 0.3516(9) 0.1939(4) 0.0226(19) Uani 1 1 d . . . C16 C 0.5562(9) 0.2146(10) 0.2238(5) 0.032(2) Uani 1 1 d . . . H16A H 0.5431 0.1391 0.2058 0.047 Uiso 1 1 calc R . . H16B H 0.4756 0.2979 0.2163 0.047 Uiso 1 1 calc R . . H16C H 0.5654 0.1862 0.2759 0.047 Uiso 1 1 calc R . . C17 C 0.7390(10) 0.0986(11) 0.0774(5) 0.038(2) Uani 1 1 d . . . H17A H 0.6627 0.0646 0.1052 0.057 Uiso 1 1 calc R . . H17B H 0.8217 0.0193 0.0692 0.057 Uiso 1 1 calc R . . H17C H 0.7114 0.1537 0.0305 0.057 Uiso 1 1 calc R . . C18 C 0.9791(10) 0.2399(10) 0.0248(4) 0.032(2) Uani 1 1 d . . . H18A H 1.0418 0.2955 0.0199 0.048 Uiso 1 1 calc R . . H18B H 0.9262 0.2721 -0.0169 0.048 Uiso 1 1 calc R . . H18C H 1.0339 0.1418 0.0262 0.048 Uiso 1 1 calc R . . C19 C 0.9341(9) 0.4648(9) 0.1282(5) 0.028(2) Uani 1 1 d . . . H19A H 0.8987 0.5199 0.1672 0.043 Uiso 1 1 calc R . . H19B H 0.9177 0.5263 0.0812 0.043 Uiso 1 1 calc R . . H19C H 1.0342 0.4182 0.1287 0.043 Uiso 1 1 calc R . . C20 C 0.6677(10) 0.4585(9) 0.2430(5) 0.031(2) Uani 1 1 d . . . H20A H 0.7262 0.5171 0.2410 0.046 Uiso 1 1 calc R . . H20B H 0.6519 0.4108 0.2932 0.046 Uiso 1 1 calc R . . H20C H 0.5782 0.5167 0.2266 0.046 Uiso 1 1 calc R . . C21 C 1.3066(8) 0.2176(9) 0.0753(5) 0.0249(19) Uani 1 1 d . . . C22 C 1.3610(9) 0.1740(10) 0.0081(5) 0.029(2) Uani 1 1 d . . . H22 H 1.3651 0.0839 0.0027 0.035 Uiso 1 1 calc R . . C23 C 1.4097(10) 0.2625(11) -0.0515(5) 0.040(2) Uani 1 1 d . . . H23 H 1.4471 0.2316 -0.0966 0.047 Uiso 1 1 calc R . . C24 C 1.4025(10) 0.3966(11) -0.0440(5) 0.043(3) Uani 1 1 d . . . H24 H 1.4351 0.4564 -0.0841 0.052 Uiso 1 1 calc R . . C25 C 1.3467(10) 0.4425(11) 0.0233(5) 0.037(2) Uani 1 1 d . . . H25 H 1.3415 0.5330 0.0285 0.045 Uiso 1 1 calc R . . C26 C 1.2994(9) 0.3534(9) 0.0822(5) 0.033(2) Uani 1 1 d . . . H26 H 1.2620 0.3843 0.1272 0.039 Uiso 1 1 calc R . . C27 C 0.8716(9) 0.2813(9) 0.3731(4) 0.0238(19) Uani 1 1 d . . . C28 C 0.7482(8) 0.2977(8) 0.4262(4) 0.0209(18) Uani 1 1 d . . . C29 C 0.7211(9) 0.3948(9) 0.4721(4) 0.0253(19) Uani 1 1 d . . . H29 H 0.6400 0.4067 0.5068 0.030 Uiso 1 1 calc R . . C30 C 0.8089(9) 0.4750(9) 0.4691(5) 0.027(2) Uani 1 1 d . . . H30 H 0.7865 0.5409 0.5004 0.032 Uiso 1 1 calc R . . C31 C 0.9304(9) 0.4556(9) 0.4189(4) 0.026(2) Uani 1 1 d . . . H31 H 0.9903 0.5092 0.4168 0.031 Uiso 1 1 calc R . . C32 C 0.9666(8) 0.3589(8) 0.3714(4) 0.0208(18) Uani 1 1 d . . . C33 C 0.6483(9) 0.2103(8) 0.4336(4) 0.0217(18) Uani 1 1 d . . . H33 H 0.6792 0.1540 0.3937 0.026 Uiso 1 1 calc R . . C34 C 0.6547(10) 0.1097(10) 0.5081(5) 0.033(2) Uani 1 1 d . . . H34A H 0.5926 0.0538 0.5123 0.049 Uiso 1 1 calc R . . H34B H 0.6254 0.1637 0.5475 0.049 Uiso 1 1 calc R . . H34C H 0.7503 0.0481 0.5113 0.049 Uiso 1 1 calc R . . C35 C 0.4928(9) 0.3033(11) 0.4285(5) 0.038(2) Uani 1 1 d . . . H35A H 0.4343 0.2436 0.4330 0.057 Uiso 1 1 calc R . . H35B H 0.4866 0.3665 0.3815 0.057 Uiso 1 1 calc R . . H35C H 0.4608 0.3576 0.4679 0.057 Uiso 1 1 calc R . . C36 C 1.1066(9) 0.3311(9) 0.3214(4) 0.0230(19) Uani 1 1 d . . . H36 H 1.0896 0.3173 0.2741 0.028 Uiso 1 1 calc R . . C37 C 1.2076(9) 0.1927(8) 0.3563(4) 0.0239(19) Uani 1 1 d . . . H37A H 1.2971 0.1724 0.3250 0.036 Uiso 1 1 calc R . . H37B H 1.1677 0.1169 0.3616 0.036 Uiso 1 1 calc R . . H37C H 1.2218 0.2012 0.4043 0.036 Uiso 1 1 calc R . . C38 C 1.1716(9) 0.4497(9) 0.3048(5) 0.028(2) Uani 1 1 d . . . H38A H 1.2596 0.4242 0.2728 0.042 Uiso 1 1 calc R . . H38B H 1.1891 0.4661 0.3504 0.042 Uiso 1 1 calc R . . H38C H 1.1076 0.5346 0.2807 0.042 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 U1 0.02295(19) 0.01832(18) 0.01398(17) -0.00423(11) -0.00287(12) -0.00658(13) Te1 0.0256(3) 0.0297(3) 0.0251(3) -0.0023(3) -0.0007(3) -0.0078(3) N1 0.015(4) 0.028(4) 0.018(3) -0.002(3) -0.003(3) -0.007(3) C1 0.039(6) 0.015(4) 0.025(5) -0.006(4) -0.001(4) -0.012(4) C2 0.057(7) 0.009(4) 0.030(5) 0.003(4) -0.014(5) -0.014(4) C3 0.048(6) 0.018(5) 0.028(5) 0.006(4) 0.000(4) -0.013(4) C4 0.040(6) 0.014(4) 0.028(5) -0.001(4) -0.011(4) -0.009(4) C5 0.038(6) 0.019(5) 0.022(5) -0.003(4) -0.005(4) -0.005(4) C6 0.064(7) 0.022(5) 0.022(5) -0.001(4) -0.003(5) -0.017(5) C7 0.065(8) 0.027(5) 0.050(6) -0.004(5) -0.025(6) -0.024(5) C8 0.040(6) 0.034(6) 0.045(6) -0.004(5) 0.010(5) -0.020(5) C9 0.040(6) 0.029(5) 0.022(5) 0.000(4) 0.003(4) -0.010(4) C10 0.031(5) 0.015(4) 0.035(5) 0.001(4) -0.005(4) 0.002(4) C11 0.021(5) 0.020(4) 0.020(4) -0.004(3) -0.006(4) -0.001(4) C12 0.023(5) 0.022(4) 0.019(4) 0.002(3) -0.012(4) -0.006(4) C13 0.020(5) 0.027(5) 0.014(4) -0.001(3) -0.004(3) -0.002(4) C14 0.032(5) 0.019(4) 0.020(4) 0.003(3) -0.008(4) -0.005(4) C15 0.027(5) 0.024(5) 0.016(4) -0.003(3) -0.004(4) -0.007(4) C16 0.026(5) 0.034(5) 0.035(5) -0.006(4) -0.003(4) -0.009(4) C17 0.042(6) 0.055(6) 0.024(5) -0.016(5) -0.009(4) -0.014(5) C18 0.032(5) 0.039(6) 0.018(5) -0.007(4) 0.004(4) -0.005(4) C19 0.029(5) 0.026(5) 0.033(5) -0.001(4) -0.011(4) -0.010(4) C20 0.032(5) 0.026(5) 0.027(5) -0.005(4) -0.002(4) 0.000(4) C21 0.014(4) 0.028(5) 0.027(5) 0.000(4) -0.007(4) 0.000(4) C22 0.022(5) 0.035(5) 0.027(5) -0.008(4) -0.001(4) -0.004(4) C23 0.028(6) 0.056(7) 0.031(5) -0.006(5) -0.009(4) -0.006(5) C24 0.033(6) 0.055(7) 0.034(6) 0.019(5) -0.009(5) -0.019(5) C25 0.034(6) 0.042(6) 0.037(6) 0.007(5) -0.019(5) -0.015(5) C26 0.027(5) 0.030(5) 0.036(5) -0.006(4) -0.008(4) -0.001(4) C27 0.021(5) 0.029(5) 0.024(5) -0.011(4) -0.006(4) -0.005(4) C28 0.018(4) 0.026(5) 0.017(4) 0.000(3) -0.005(3) -0.005(4) C29 0.023(5) 0.031(5) 0.019(4) -0.002(4) -0.001(4) -0.006(4) C30 0.030(5) 0.029(5) 0.024(5) -0.012(4) -0.007(4) -0.006(4) C31 0.025(5) 0.036(5) 0.023(5) -0.009(4) -0.006(4) -0.013(4) C32 0.017(4) 0.021(4) 0.020(4) -0.006(3) -0.005(3) 0.003(4) C33 0.024(5) 0.027(5) 0.016(4) -0.007(3) -0.004(3) -0.008(4) C34 0.039(6) 0.037(5) 0.026(5) -0.003(4) -0.007(4) -0.016(5) C35 0.024(5) 0.056(7) 0.038(6) -0.015(5) -0.007(4) -0.012(5) C36 0.025(5) 0.028(5) 0.017(4) -0.006(4) 0.001(4) -0.010(4) C37 0.024(5) 0.020(4) 0.024(5) -0.006(4) -0.005(4) 0.000(4) C38 0.028(5) 0.031(5) 0.030(5) -0.006(4) -0.001(4) -0.015(4) _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 U1 N1 1.960(6) . ? U1 C11 2.707(8) . ? U1 C15 2.711(8) . ? U1 C14 2.745(8) . ? U1 C1 2.750(8) . ? U1 C3 2.750(8) . ? U1 C4 2.751(8) . ? U1 C5 2.757(8) . ? U1 C2 2.763(8) . ? U1 C12 2.765(7) . ? U1 C13 2.768(8) . ? U1 Te1 3.0845(9) . ? Te1 C21 2.127(8) . ? N1 C27 1.407(10) . ? C1 C5 1.392(11) . ? C1 C2 1.416(13) . ? C1 C6 1.511(12) . ? C2 C3 1.408(12) . ? C2 C7 1.495(12) . ? C3 C4 1.431(13) . ? C3 C8 1.517(13) . ? C4 C5 1.416(12) . ? C4 C9 1.502(11) . ? C5 C10 1.505(12) . ? C11 C15 1.414(11) . ? C11 C12 1.422(11) . ? C11 C16 1.491(12) . ? C12 C13 1.418(11) . ? C12 C17 1.492(11) . ? C13 C14 1.418(11) . ? C13 C18 1.484(11) . ? C14 C15 1.420(12) . ? C14 C19 1.480(11) . ? C15 C20 1.488(11) . ? C21 C22 1.375(11) . ? C21 C26 1.392(12) . ? C22 C23 1.383(13) . ? C23 C24 1.378(14) . ? C24 C25 1.388(14) . ? C25 C26 1.372(13) . ? C27 C28 1.418(11) . ? C27 C32 1.424(11) . ? C28 C29 1.377(11) . ? C28 C33 1.520(11) . ? C29 C30 1.376(12) . ? C30 C31 1.376(12) . ? C31 C32 1.384(11) . ? C32 C36 1.509(11) . ? C33 C34 1.522(11) . ? C33 C35 1.541(11) . ? C36 C38 1.503(11) . ? C36 C37 1.520(11) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 U1 C11 95.3(2) . . ? N1 U1 C15 76.3(2) . . ? C11 U1 C15 30.3(2) . . ? N1 U1 C14 91.7(3) . . ? C11 U1 C14 49.8(3) . . ? C15 U1 C14 30.2(2) . . ? N1 U1 C1 128.2(3) . . ? C11 U1 C1 117.6(3) . . ? C15 U1 C1 147.3(3) . . ? C14 U1 C1 140.1(2) . . ? N1 U1 C3 91.1(3) . . ? C11 U1 C3 96.9(3) . . ? C15 U1 C3 120.0(3) . . ? C14 U1 C3 146.7(3) . . ? C1 U1 C3 48.9(3) . . ? N1 U1 C4 79.6(3) . . ? C11 U1 C4 125.4(3) . . ? C15 U1 C4 140.7(3) . . ? C14 U1 C4 169.9(2) . . ? C1 U1 C4 48.9(2) . . ? C3 U1 C4 30.2(3) . . ? N1 U1 C5 101.5(3) . . ? C11 U1 C5 141.6(3) . . ? C15 U1 C5 169.1(2) . . ? C14 U1 C5 159.9(3) . . ? C1 U1 C5 29.3(2) . . ? C3 U1 C5 49.1(3) . . ? C4 U1 C5 29.8(2) . . ? N1 U1 C2 120.7(3) . . ? C11 U1 C2 92.9(3) . . ? C15 U1 C2 122.8(3) . . ? C14 U1 C2 134.5(3) . . ? C1 U1 C2 29.8(3) . . ? C3 U1 C2 29.6(3) . . ? C4 U1 C2 49.3(2) . . ? C5 U1 C2 48.9(3) . . ? N1 U1 C12 124.0(2) . . ? C11 U1 C12 30.1(2) . . ? C15 U1 C12 49.5(2) . . ? C14 U1 C12 49.2(2) . . ? C1 U1 C12 99.6(2) . . ? C3 U1 C12 103.4(3) . . ? C4 U1 C12 132.7(2) . . ? C5 U1 C12 128.8(2) . . ? C2 U1 C12 85.3(2) . . ? N1 U1 C13 121.2(2) . . ? C11 U1 C13 49.6(2) . . ? C15 U1 C13 49.5(2) . . ? C14 U1 C13 29.8(2) . . ? C1 U1 C13 110.6(2) . . ? C3 U1 C13 131.8(3) . . ? C4 U1 C13 157.3(2) . . ? C5 U1 C13 136.1(2) . . ? C2 U1 C13 108.3(2) . . ? C12 U1 C13 29.7(2) . . ? N1 U1 Te1 107.53(18) . . ? C11 U1 Te1 133.82(17) . . ? C15 U1 Te1 118.23(17) . . ? C14 U1 Te1 89.04(18) . . ? C1 U1 Te1 78.42(19) . . ? C3 U1 Te1 121.5(2) . . ? C4 U1 Te1 98.37(19) . . ? C5 U1 Te1 72.69(19) . . ? C2 U1 Te1 107.8(2) . . ? C12 U1 Te1 109.46(17) . . ? C13 U1 Te1 84.40(17) . . ? C21 Te1 U1 121.5(2) . . ? C27 N1 U1 170.6(6) . . ? C5 C1 C2 108.9(8) . . ? C5 C1 C6 127.0(9) . . ? C2 C1 C6 123.9(8) . . ? C5 C1 U1 75.6(5) . . ? C2 C1 U1 75.6(5) . . ? C6 C1 U1 119.2(5) . . ? C3 C2 C1 107.4(8) . . ? C3 C2 C7 124.5(9) . . ? C1 C2 C7 126.7(8) . . ? C3 C2 U1 74.7(5) . . ? C1 C2 U1 74.6(5) . . ? C7 C2 U1 127.3(6) . . ? C2 C3 C4 108.3(8) . . ? C2 C3 C8 124.6(9) . . ? C4 C3 C8 125.9(8) . . ? C2 C3 U1 75.7(5) . . ? C4 C3 U1 75.0(5) . . ? C8 C3 U1 125.5(6) . . ? C5 C4 C3 106.9(8) . . ? C5 C4 C9 126.4(8) . . ? C3 C4 C9 126.0(8) . . ? C5 C4 U1 75.3(5) . . ? C3 C4 U1 74.9(5) . . ? C9 C4 U1 122.5(5) . . ? C1 C5 C4 108.5(8) . . ? C1 C5 C10 127.4(8) . . ? C4 C5 C10 122.9(8) . . ? C1 C5 U1 75.1(5) . . ? C4 C5 U1 74.9(5) . . ? C10 C5 U1 126.1(5) . . ? C15 C11 C12 107.8(7) . . ? C15 C11 C16 125.5(7) . . ? C12 C11 C16 126.4(7) . . ? C15 C11 U1 75.0(5) . . ? C12 C11 U1 77.2(5) . . ? C16 C11 U1 119.2(5) . . ? C13 C12 C11 108.0(7) . . ? C13 C12 C17 123.8(7) . . ? C11 C12 C17 127.0(8) . . ? C13 C12 U1 75.3(4) . . ? C11 C12 U1 72.7(4) . . ? C17 C12 U1 127.7(6) . . ? C12 C13 C14 108.1(7) . . ? C12 C13 C18 125.4(8) . . ? C14 C13 C18 125.8(8) . . ? C12 C13 U1 75.0(4) . . ? C14 C13 U1 74.2(4) . . ? C18 C13 U1 124.8(5) . . ? C13 C14 C15 107.8(7) . . ? C13 C14 C19 127.3(8) . . ? C15 C14 C19 124.4(8) . . ? C13 C14 U1 76.0(4) . . ? C15 C14 U1 73.6(5) . . ? C19 C14 U1 122.7(6) . . ? C11 C15 C14 108.3(7) . . ? C11 C15 C20 126.1(8) . . ? C14 C15 C20 124.5(7) . . ? C11 C15 U1 74.7(5) . . ? C14 C15 U1 76.3(5) . . ? C20 C15 U1 124.8(5) . . ? C22 C21 C26 118.9(8) . . ? C22 C21 Te1 118.6(6) . . ? C26 C21 Te1 122.4(7) . . ? C21 C22 C23 120.8(9) . . ? C24 C23 C22 119.9(9) . . ? C23 C24 C25 120.0(9) . . ? C26 C25 C24 119.6(10) . . ? C25 C26 C21 120.9(9) . . ? N1 C27 C28 121.6(7) . . ? N1 C27 C32 118.7(7) . . ? C28 C27 C32 119.7(7) . . ? C29 C28 C27 118.1(7) . . ? C29 C28 C33 120.2(7) . . ? C27 C28 C33 121.7(7) . . ? C30 C29 C28 122.9(8) . . ? C31 C30 C29 118.6(8) . . ? C30 C31 C32 122.2(8) . . ? C31 C32 C27 118.4(7) . . ? C31 C32 C36 120.9(7) . . ? C27 C32 C36 120.6(7) . . ? C28 C33 C34 109.6(6) . . ? C28 C33 C35 112.6(7) . . ? C34 C33 C35 108.3(7) . . ? C38 C36 C32 114.6(7) . . ? C38 C36 C37 111.2(7) . . ? C32 C36 C37 108.1(6) . . ? 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 N1 U1 Te1 C21 -97.2(3) . . . . ? C11 U1 Te1 C21 18.8(4) . . . . ? C15 U1 Te1 C21 -13.7(3) . . . . ? C14 U1 Te1 C21 -5.7(3) . . . . ? C1 U1 Te1 C21 136.1(3) . . . . ? C3 U1 Te1 C21 160.3(4) . . . . ? C4 U1 Te1 C21 -178.9(3) . . . . ? C5 U1 Te1 C21 165.8(3) . . . . ? C2 U1 Te1 C21 131.2(3) . . . . ? C12 U1 Te1 C21 40.0(3) . . . . ? C13 U1 Te1 C21 23.8(3) . . . . ? C11 U1 N1 C27 -66(3) . . . . ? C15 U1 N1 C27 -42(3) . . . . ? C14 U1 N1 C27 -16(3) . . . . ? C1 U1 N1 C27 162(3) . . . . ? C3 U1 N1 C27 -163(3) . . . . ? C4 U1 N1 C27 169(3) . . . . ? C5 U1 N1 C27 149(3) . . . . ? C2 U1 N1 C27 -162(3) . . . . ? C12 U1 N1 C27 -56(3) . . . . ? C13 U1 N1 C27 -21(3) . . . . ? Te1 U1 N1 C27 74(3) . . . . ? N1 U1 C1 C5 -28.1(6) . . . . ? C11 U1 C1 C5 -151.1(5) . . . . ? C15 U1 C1 C5 -159.8(5) . . . . ? C14 U1 C1 C5 149.4(5) . . . . ? C3 U1 C1 C5 -77.2(6) . . . . ? C4 U1 C1 C5 -36.9(5) . . . . ? C2 U1 C1 C5 -114.3(7) . . . . ? C12 U1 C1 C5 -176.7(5) . . . . ? C13 U1 C1 C5 154.6(5) . . . . ? Te1 U1 C1 C5 75.2(5) . . . . ? N1 U1 C1 C2 86.1(6) . . . . ? C11 U1 C1 C2 -36.9(6) . . . . ? C15 U1 C1 C2 -45.5(7) . . . . ? C14 U1 C1 C2 -96.3(6) . . . . ? C3 U1 C1 C2 37.0(5) . . . . ? C4 U1 C1 C2 77.4(5) . . . . ? C5 U1 C1 C2 114.3(7) . . . . ? C12 U1 C1 C2 -62.5(5) . . . . ? C13 U1 C1 C2 -91.1(5) . . . . ? Te1 U1 C1 C2 -170.6(5) . . . . ? N1 U1 C1 C6 -152.8(6) . . . . ? C11 U1 C1 C6 84.2(7) . . . . ? C15 U1 C1 C6 75.5(8) . . . . ? C14 U1 C1 C6 24.7(9) . . . . ? C3 U1 C1 C6 158.1(8) . . . . ? C4 U1 C1 C6 -161.6(8) . . . . ? C5 U1 C1 C6 -124.7(10) . . . . ? C2 U1 C1 C6 121.1(9) . . . . ? C12 U1 C1 C6 58.6(7) . . . . ? C13 U1 C1 C6 29.9(7) . . . . ? Te1 U1 C1 C6 -49.5(7) . . . . ? C5 C1 C2 C3 0.9(9) . . . . ? C6 C1 C2 C3 176.2(7) . . . . ? U1 C1 C2 C3 -68.1(6) . . . . ? C5 C1 C2 C7 -165.6(8) . . . . ? C6 C1 C2 C7 9.7(13) . . . . ? U1 C1 C2 C7 125.4(8) . . . . ? C5 C1 C2 U1 69.0(6) . . . . ? C6 C1 C2 U1 -115.7(8) . . . . ? N1 U1 C2 C3 -0.9(7) . . . . ? C11 U1 C2 C3 -98.8(6) . . . . ? C15 U1 C2 C3 -94.0(6) . . . . ? C14 U1 C2 C3 -130.0(6) . . . . ? C1 U1 C2 C3 113.3(8) . . . . ? C4 U1 C2 C3 37.3(5) . . . . ? C5 U1 C2 C3 77.1(6) . . . . ? C12 U1 C2 C3 -128.0(6) . . . . ? C13 U1 C2 C3 -147.0(5) . . . . ? Te1 U1 C2 C3 123.1(5) . . . . ? N1 U1 C2 C1 -114.2(5) . . . . ? C11 U1 C2 C1 147.8(5) . . . . ? C15 U1 C2 C1 152.7(5) . . . . ? C14 U1 C2 C1 116.6(5) . . . . ? C3 U1 C2 C1 -113.3(8) . . . . ? C4 U1 C2 C1 -76.0(5) . . . . ? C5 U1 C2 C1 -36.3(5) . . . . ? C12 U1 C2 C1 118.7(5) . . . . ? C13 U1 C2 C1 99.6(5) . . . . ? Te1 U1 C2 C1 9.7(5) . . . . ? N1 U1 C2 C7 121.1(8) . . . . ? C11 U1 C2 C7 23.1(8) . . . . ? C15 U1 C2 C7 28.0(9) . . . . ? C14 U1 C2 C7 -8.1(10) . . . . ? C1 U1 C2 C7 -124.7(10) . . . . ? C3 U1 C2 C7 122.0(11) . . . . ? C4 U1 C2 C7 159.3(10) . . . . ? C5 U1 C2 C7 -161.0(10) . . . . ? C12 U1 C2 C7 -6.0(8) . . . . ? C13 U1 C2 C7 -25.1(9) . . . . ? Te1 U1 C2 C7 -115.0(8) . . . . ? C1 C2 C3 C4 -0.5(9) . . . . ? C7 C2 C3 C4 166.4(8) . . . . ? U1 C2 C3 C4 -68.5(6) . . . . ? C1 C2 C3 C8 -168.4(8) . . . . ? C7 C2 C3 C8 -1.5(13) . . . . ? U1 C2 C3 C8 123.6(9) . . . . ? C1 C2 C3 U1 68.0(6) . . . . ? C7 C2 C3 U1 -125.1(8) . . . . ? N1 U1 C3 C2 179.3(6) . . . . ? C11 U1 C3 C2 83.7(6) . . . . ? C15 U1 C3 C2 104.5(6) . . . . ? C14 U1 C3 C2 84.5(7) . . . . ? C1 U1 C3 C2 -37.2(5) . . . . ? C4 U1 C3 C2 -113.8(8) . . . . ? C5 U1 C3 C2 -76.4(6) . . . . ? C12 U1 C3 C2 53.9(6) . . . . ? C13 U1 C3 C2 43.9(7) . . . . ? Te1 U1 C3 C2 -69.3(6) . . . . ? N1 U1 C3 C4 -67.0(5) . . . . ? C11 U1 C3 C4 -162.5(5) . . . . ? C15 U1 C3 C4 -141.7(5) . . . . ? C14 U1 C3 C4 -161.8(5) . . . . ? C1 U1 C3 C4 76.5(6) . . . . ? C5 U1 C3 C4 37.4(5) . . . . ? C2 U1 C3 C4 113.8(8) . . . . ? C12 U1 C3 C4 167.6(5) . . . . ? C13 U1 C3 C4 157.6(5) . . . . ? Te1 U1 C3 C4 44.4(6) . . . . ? N1 U1 C3 C8 56.7(8) . . . . ? C11 U1 C3 C8 -38.9(8) . . . . ? C15 U1 C3 C8 -18.1(9) . . . . ? C14 U1 C3 C8 -38.1(10) . . . . ? C1 U1 C3 C8 -159.8(9) . . . . ? C4 U1 C3 C8 123.6(10) . . . . ? C5 U1 C3 C8 161.0(9) . . . . ? C2 U1 C3 C8 -122.6(11) . . . . ? C12 U1 C3 C8 -68.7(8) . . . . ? C13 U1 C3 C8 -78.7(8) . . . . ? Te1 U1 C3 C8 168.1(7) . . . . ? C2 C3 C4 C5 -0.1(9) . . . . ? C8 C3 C4 C5 167.6(8) . . . . ? U1 C3 C4 C5 -69.1(6) . . . . ? C2 C3 C4 C9 -171.5(8) . . . . ? C8 C3 C4 C9 -3.8(14) . . . . ? U1 C3 C4 C9 119.4(8) . . . . ? C2 C3 C4 U1 69.1(6) . . . . ? C8 C3 C4 U1 -123.2(9) . . . . ? N1 U1 C4 C5 -136.8(5) . . . . ? C11 U1 C4 C5 134.0(5) . . . . ? C15 U1 C4 C5 170.4(5) . . . . ? C14 U1 C4 C5 -167.6(13) . . . . ? C1 U1 C4 C5 36.2(5) . . . . ? C3 U1 C4 C5 112.5(7) . . . . ? C2 U1 C4 C5 75.9(5) . . . . ? C12 U1 C4 C5 96.0(6) . . . . ? C13 U1 C4 C5 65.1(9) . . . . ? Te1 U1 C4 C5 -30.4(5) . . . . ? N1 U1 C4 C3 110.7(5) . . . . ? C11 U1 C4 C3 21.5(6) . . . . ? C15 U1 C4 C3 57.9(6) . . . . ? C14 U1 C4 C3 79.9(15) . . . . ? C1 U1 C4 C3 -76.3(5) . . . . ? C5 U1 C4 C3 -112.5(7) . . . . ? C2 U1 C4 C3 -36.6(5) . . . . ? C12 U1 C4 C3 -16.5(7) . . . . ? C13 U1 C4 C3 -47.4(9) . . . . ? Te1 U1 C4 C3 -142.9(5) . . . . ? N1 U1 C4 C9 -12.7(7) . . . . ? C11 U1 C4 C9 -101.9(7) . . . . ? C15 U1 C4 C9 -65.5(8) . . . . ? C14 U1 C4 C9 -43.4(18) . . . . ? C1 U1 C4 C9 160.3(8) . . . . ? C3 U1 C4 C9 -123.4(10) . . . . ? C5 U1 C4 C9 124.1(9) . . . . ? C2 U1 C4 C9 -160.0(9) . . . . ? C12 U1 C4 C9 -139.8(6) . . . . ? C13 U1 C4 C9 -170.7(6) . . . . ? Te1 U1 C4 C9 93.7(7) . . . . ? C2 C1 C5 C4 -1.0(9) . . . . ? C6 C1 C5 C4 -176.0(8) . . . . ? U1 C1 C5 C4 68.0(6) . . . . ? C2 C1 C5 C10 166.7(8) . . . . ? C6 C1 C5 C10 -8.4(14) . . . . ? U1 C1 C5 C10 -124.3(9) . . . . ? C2 C1 C5 U1 -69.0(6) . . . . ? C6 C1 C5 U1 115.9(8) . . . . ? C3 C4 C5 C1 0.6(9) . . . . ? C9 C4 C5 C1 172.1(8) . . . . ? U1 C4 C5 C1 -68.2(6) . . . . ? C3 C4 C5 C10 -167.7(7) . . . . ? C9 C4 C5 C10 3.7(13) . . . . ? U1 C4 C5 C10 123.5(8) . . . . ? C3 C4 C5 U1 68.8(6) . . . . ? C9 C4 C5 U1 -119.8(8) . . . . ? N1 U1 C5 C1 157.8(5) . . . . ? C11 U1 C5 C1 43.5(7) . . . . ? C15 U1 C5 C1 80.5(13) . . . . ? C14 U1 C5 C1 -71.9(9) . . . . ? C3 U1 C5 C1 76.5(6) . . . . ? C4 U1 C5 C1 114.4(8) . . . . ? C2 U1 C5 C1 36.9(5) . . . . ? C12 U1 C5 C1 4.1(6) . . . . ? C13 U1 C5 C1 -35.3(7) . . . . ? Te1 U1 C5 C1 -97.2(5) . . . . ? N1 U1 C5 C4 43.4(5) . . . . ? C11 U1 C5 C4 -70.9(6) . . . . ? C15 U1 C5 C4 -33.9(15) . . . . ? C14 U1 C5 C4 173.7(6) . . . . ? C1 U1 C5 C4 -114.4(8) . . . . ? C3 U1 C5 C4 -37.9(5) . . . . ? C2 U1 C5 C4 -77.5(5) . . . . ? C12 U1 C5 C4 -110.3(5) . . . . ? C13 U1 C5 C4 -149.7(5) . . . . ? Te1 U1 C5 C4 148.4(5) . . . . ? N1 U1 C5 C10 -76.5(7) . . . . ? C11 U1 C5 C10 169.2(6) . . . . ? C15 U1 C5 C10 -153.8(11) . . . . ? C14 U1 C5 C10 53.8(11) . . . . ? C1 U1 C5 C10 125.7(10) . . . . ? C3 U1 C5 C10 -157.8(8) . . . . ? C4 U1 C5 C10 -119.9(9) . . . . ? C2 U1 C5 C10 162.6(8) . . . . ? C12 U1 C5 C10 129.8(7) . . . . ? C13 U1 C5 C10 90.4(7) . . . . ? Te1 U1 C5 C10 28.5(6) . . . . ? N1 U1 C11 C15 50.7(5) . . . . ? C14 U1 C11 C15 -37.0(4) . . . . ? C1 U1 C11 C15 -170.7(4) . . . . ? C3 U1 C11 C15 142.5(5) . . . . ? C4 U1 C11 C15 131.8(5) . . . . ? C5 U1 C11 C15 166.9(4) . . . . ? C2 U1 C11 C15 171.9(5) . . . . ? C12 U1 C11 C15 -112.6(7) . . . . ? C13 U1 C11 C15 -76.4(5) . . . . ? Te1 U1 C11 C15 -69.9(5) . . . . ? N1 U1 C11 C12 163.4(5) . . . . ? C15 U1 C11 C12 112.6(7) . . . . ? C14 U1 C11 C12 75.6(5) . . . . ? C1 U1 C11 C12 -58.1(5) . . . . ? C3 U1 C11 C12 -104.9(5) . . . . ? C4 U1 C11 C12 -115.6(5) . . . . ? C5 U1 C11 C12 -80.4(6) . . . . ? C2 U1 C11 C12 -75.5(5) . . . . ? C13 U1 C11 C12 36.2(4) . . . . ? Te1 U1 C11 C12 42.8(5) . . . . ? N1 U1 C11 C16 -71.9(6) . . . . ? C15 U1 C11 C16 -122.6(8) . . . . ? C14 U1 C11 C16 -159.6(7) . . . . ? C1 U1 C11 C16 66.6(7) . . . . ? C3 U1 C11 C16 19.8(6) . . . . ? C4 U1 C11 C16 9.2(7) . . . . ? C5 U1 C11 C16 44.3(8) . . . . ? C2 U1 C11 C16 49.3(6) . . . . ? C12 U1 C11 C16 124.7(8) . . . . ? C13 U1 C11 C16 161.0(7) . . . . ? Te1 U1 C11 C16 167.5(5) . . . . ? C15 C11 C12 C13 1.9(9) . . . . ? C16 C11 C12 C13 175.5(8) . . . . ? U1 C11 C12 C13 -67.6(5) . . . . ? C15 C11 C12 C17 -166.1(8) . . . . ? C16 C11 C12 C17 7.5(13) . . . . ? U1 C11 C12 C17 124.5(8) . . . . ? C15 C11 C12 U1 69.4(6) . . . . ? C16 C11 C12 U1 -117.0(8) . . . . ? N1 U1 C12 C13 94.5(5) . . . . ? C11 U1 C12 C13 114.6(7) . . . . ? C15 U1 C12 C13 76.9(5) . . . . ? C14 U1 C12 C13 36.8(4) . . . . ? C1 U1 C12 C13 -115.1(5) . . . . ? C3 U1 C12 C13 -164.9(5) . . . . ? C4 U1 C12 C13 -156.4(4) . . . . ? C5 U1 C12 C13 -117.1(5) . . . . ? C2 U1 C12 C13 -141.3(5) . . . . ? Te1 U1 C12 C13 -34.0(5) . . . . ? N1 U1 C12 C11 -20.1(6) . . . . ? C15 U1 C12 C11 -37.7(5) . . . . ? C14 U1 C12 C11 -77.9(5) . . . . ? C1 U1 C12 C11 130.3(5) . . . . ? C3 U1 C12 C11 80.5(5) . . . . ? C4 U1 C12 C11 88.9(5) . . . . ? C5 U1 C12 C11 128.2(5) . . . . ? C2 U1 C12 C11 104.1(5) . . . . ? C13 U1 C12 C11 -114.6(7) . . . . ? Te1 U1 C12 C11 -148.7(4) . . . . ? N1 U1 C12 C17 -143.9(7) . . . . ? C11 U1 C12 C17 -123.8(9) . . . . ? C15 U1 C12 C17 -161.5(9) . . . . ? C14 U1 C12 C17 158.4(9) . . . . ? C1 U1 C12 C17 6.5(8) . . . . ? C3 U1 C12 C17 -43.3(8) . . . . ? C4 U1 C12 C17 -34.9(9) . . . . ? C5 U1 C12 C17 4.5(9) . . . . ? C2 U1 C12 C17 -19.7(7) . . . . ? C13 U1 C12 C17 121.6(9) . . . . ? Te1 U1 C12 C17 87.5(7) . . . . ? C11 C12 C13 C14 -1.6(9) . . . . ? C17 C12 C13 C14 166.8(8) . . . . ? U1 C12 C13 C14 -67.5(5) . . . . ? C11 C12 C13 C18 -171.8(8) . . . . ? C17 C12 C13 C18 -3.4(13) . . . . ? U1 C12 C13 C18 122.4(8) . . . . ? C11 C12 C13 U1 65.9(5) . . . . ? C17 C12 C13 U1 -125.7(8) . . . . ? N1 U1 C13 C12 -104.9(5) . . . . ? C11 U1 C13 C12 -36.8(4) . . . . ? C15 U1 C13 C12 -76.9(5) . . . . ? C14 U1 C13 C12 -114.1(7) . . . . ? C1 U1 C13 C12 72.6(5) . . . . ? C3 U1 C13 C12 19.9(6) . . . . ? C4 U1 C13 C12 49.6(9) . . . . ? C5 U1 C13 C12 90.1(5) . . . . ? C2 U1 C13 C12 41.0(5) . . . . ? Te1 U1 C13 C12 148.0(5) . . . . ? N1 U1 C13 C14 9.2(6) . . . . ? C11 U1 C13 C14 77.4(5) . . . . ? C15 U1 C13 C14 37.3(5) . . . . ? C1 U1 C13 C14 -173.3(5) . . . . ? C3 U1 C13 C14 134.1(5) . . . . ? C4 U1 C13 C14 163.8(6) . . . . ? C5 U1 C13 C14 -155.7(5) . . . . ? C2 U1 C13 C14 155.2(5) . . . . ? C12 U1 C13 C14 114.1(7) . . . . ? Te1 U1 C13 C14 -97.9(5) . . . . ? N1 U1 C13 C18 132.1(7) . . . . ? C11 U1 C13 C18 -159.7(8) . . . . ? C15 U1 C13 C18 160.2(8) . . . . ? C14 U1 C13 C18 122.9(9) . . . . ? C1 U1 C13 C18 -50.4(8) . . . . ? C3 U1 C13 C18 -103.0(7) . . . . ? C4 U1 C13 C18 -73.3(10) . . . . ? C5 U1 C13 C18 -32.8(9) . . . . ? C2 U1 C13 C18 -81.9(7) . . . . ? C12 U1 C13 C18 -122.9(9) . . . . ? Te1 U1 C13 C18 25.0(7) . . . . ? C12 C13 C14 C15 0.7(9) . . . . ? C18 C13 C14 C15 170.9(8) . . . . ? U1 C13 C14 C15 -67.3(6) . . . . ? C12 C13 C14 C19 -171.4(8) . . . . ? C18 C13 C14 C19 -1.3(14) . . . . ? U1 C13 C14 C19 120.6(8) . . . . ? C12 C13 C14 U1 68.0(6) . . . . ? C18 C13 C14 U1 -121.9(8) . . . . ? N1 U1 C14 C13 -172.1(5) . . . . ? C11 U1 C14 C13 -76.6(5) . . . . ? C15 U1 C14 C13 -113.7(7) . . . . ? C1 U1 C14 C13 9.8(7) . . . . ? C3 U1 C14 C13 -77.5(7) . . . . ? C4 U1 C14 C13 -141.9(13) . . . . ? C5 U1 C14 C13 56.2(9) . . . . ? C2 U1 C14 C13 -34.0(7) . . . . ? C12 U1 C14 C13 -36.6(5) . . . . ? Te1 U1 C14 C13 80.4(5) . . . . ? N1 U1 C14 C15 -58.4(5) . . . . ? C11 U1 C14 C15 37.1(5) . . . . ? C1 U1 C14 C15 123.5(5) . . . . ? C3 U1 C14 C15 36.2(7) . . . . ? C4 U1 C14 C15 -28.2(16) . . . . ? C5 U1 C14 C15 169.9(6) . . . . ? C2 U1 C14 C15 79.7(6) . . . . ? C12 U1 C14 C15 77.0(5) . . . . ? C13 U1 C14 C15 113.7(7) . . . . ? Te1 U1 C14 C15 -165.9(5) . . . . ? N1 U1 C14 C19 62.3(7) . . . . ? C11 U1 C14 C19 157.9(8) . . . . ? C15 U1 C14 C19 120.7(9) . . . . ? C1 U1 C14 C19 -115.8(7) . . . . ? C3 U1 C14 C19 156.9(6) . . . . ? C4 U1 C14 C19 92.5(16) . . . . ? C5 U1 C14 C19 -69.3(10) . . . . ? C2 U1 C14 C19 -159.5(6) . . . . ? C12 U1 C14 C19 -162.2(8) . . . . ? C13 U1 C14 C19 -125.6(9) . . . . ? Te1 U1 C14 C19 -45.2(7) . . . . ? C12 C11 C15 C14 -1.4(9) . . . . ? C16 C11 C15 C14 -175.1(8) . . . . ? U1 C11 C15 C14 69.5(6) . . . . ? C12 C11 C15 C20 166.9(7) . . . . ? C16 C11 C15 C20 -6.8(13) . . . . ? U1 C11 C15 C20 -122.2(8) . . . . ? C12 C11 C15 U1 -70.9(5) . . . . ? C16 C11 C15 U1 115.4(8) . . . . ? C13 C14 C15 C11 0.4(9) . . . . ? C19 C14 C15 C11 172.8(8) . . . . ? U1 C14 C15 C11 -68.5(6) . . . . ? C13 C14 C15 C20 -168.1(7) . . . . ? C19 C14 C15 C20 4.3(13) . . . . ? U1 C14 C15 C20 123.0(8) . . . . ? C13 C14 C15 U1 68.9(6) . . . . ? C19 C14 C15 U1 -118.7(8) . . . . ? N1 U1 C15 C11 -127.5(5) . . . . ? C14 U1 C15 C11 113.7(7) . . . . ? C1 U1 C15 C11 15.3(7) . . . . ? C3 U1 C15 C11 -44.3(5) . . . . ? C4 U1 C15 C11 -73.7(6) . . . . ? C5 U1 C15 C11 -47.8(14) . . . . ? C2 U1 C15 C11 -9.6(6) . . . . ? C12 U1 C15 C11 37.5(4) . . . . ? C13 U1 C15 C11 76.9(5) . . . . ? Te1 U1 C15 C11 129.7(4) . . . . ? N1 U1 C15 C14 118.8(5) . . . . ? C11 U1 C15 C14 -113.7(7) . . . . ? C1 U1 C15 C14 -98.4(6) . . . . ? C3 U1 C15 C14 -158.0(5) . . . . ? C4 U1 C15 C14 172.5(4) . . . . ? C5 U1 C15 C14 -161.5(11) . . . . ? C2 U1 C15 C14 -123.4(5) . . . . ? C12 U1 C15 C14 -76.2(5) . . . . ? C13 U1 C15 C14 -36.8(5) . . . . ? Te1 U1 C15 C14 16.0(5) . . . . ? N1 U1 C15 C20 -3.9(7) . . . . ? C11 U1 C15 C20 123.6(9) . . . . ? C14 U1 C15 C20 -122.7(9) . . . . ? C1 U1 C15 C20 138.9(6) . . . . ? C3 U1 C15 C20 79.3(7) . . . . ? C4 U1 C15 C20 49.8(8) . . . . ? C5 U1 C15 C20 75.8(15) . . . . ? C2 U1 C15 C20 114.0(7) . . . . ? C12 U1 C15 C20 161.1(8) . . . . ? C13 U1 C15 C20 -159.5(8) . . . . ? Te1 U1 C15 C20 -106.7(7) . . . . ? U1 Te1 C21 C22 -111.3(6) . . . . ? U1 Te1 C21 C26 73.7(7) . . . . ? C26 C21 C22 C23 0.9(13) . . . . ? Te1 C21 C22 C23 -174.3(7) . . . . ? C21 C22 C23 C24 -0.6(13) . . . . ? C22 C23 C24 C25 0.1(14) . . . . ? C23 C24 C25 C26 0.2(14) . . . . ? C24 C25 C26 C21 0.0(13) . . . . ? C22 C21 C26 C25 -0.6(13) . . . . ? Te1 C21 C26 C25 174.4(7) . . . . ? U1 N1 C27 C28 122(3) . . . . ? U1 N1 C27 C32 -56(4) . . . . ? N1 C27 C28 C29 -174.2(7) . . . . ? C32 C27 C28 C29 3.2(12) . . . . ? N1 C27 C28 C33 6.5(12) . . . . ? C32 C27 C28 C33 -176.1(7) . . . . ? C27 C28 C29 C30 -0.5(12) . . . . ? C33 C28 C29 C30 178.7(8) . . . . ? C28 C29 C30 C31 -1.2(13) . . . . ? C29 C30 C31 C32 0.3(13) . . . . ? C30 C31 C32 C27 2.3(12) . . . . ? C30 C31 C32 C36 -174.8(8) . . . . ? N1 C27 C32 C31 173.4(7) . . . . ? C28 C27 C32 C31 -4.0(12) . . . . ? N1 C27 C32 C36 -9.5(11) . . . . ? C28 C27 C32 C36 173.1(7) . . . . ? C29 C28 C33 C34 -66.4(10) . . . . ? C27 C28 C33 C34 112.9(9) . . . . ? C29 C28 C33 C35 54.3(10) . . . . ? C27 C28 C33 C35 -126.5(8) . . . . ? C31 C32 C36 C38 -23.1(11) . . . . ? C27 C32 C36 C38 159.8(8) . . . . ? C31 C32 C36 C37 101.5(9) . . . . ? C27 C32 C36 C37 -75.6(9) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 3.085 _refine_diff_density_min -1.516 _refine_diff_density_rms 0.209 #============END==================