# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 1475 loop_ _publ_author_name 'Meyer, Karsten' 'Lam, Oanh' 'Heinemann, Frank' _publ_contact_author_name 'Meyer, Karsten' _publ_contact_author_email kmeyer@chemie.uni-erlangen.de _publ_section_title ; Activation of elemental S, Se, and Te with uranium(III): Bridging U-E-U (E = S, Se) and diamond-core complexes U-E2-U (E = O, S, Se, Te) ; # Attachment '- Lam_Meyer_Chalcogenides_Chem_Sci_combined.cif' data_plf15 _database_code_depnum_ccdc_archive 'CCDC 817547' #TrackingRef '- Lam_Meyer_Chalcogenides_Chem_Sci_combined.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C102 H156 N6 O6 S U2, 3(C6 H6), 2(C6 H14)' _chemical_formula_sum 'C132 H202 N6 O6 S U2' _chemical_formula_weight 2477.12 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' 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' U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M R-3c _symmetry_space_group_name_Hall -R32"c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 17.249(2) _cell_length_b 17.249(2) _cell_length_c 81.989(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 21127(6) _cell_formula_units_Z 6 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8097 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour orange-red _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.168 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7704 _exptl_absorpt_coefficient_mu 2.360 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.810 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2002' _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 55998 _diffrn_reflns_av_R_equivalents 0.1414 _diffrn_reflns_av_sigmaI/netI 0.0742 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -105 _diffrn_reflns_limit_l_max 103 _diffrn_reflns_theta_min 2.98 _diffrn_reflns_theta_max 27.10 _reflns_number_total 5180 _reflns_number_gt 2967 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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 compound crystallizes with a total of 3 molecules of benzene and 2 molecules of hexane. The hexane molecule is disordered on a threefold axis (Wyckoff position 12c). The positional parameters of this disordered hexane were kept fixed and no hydrogen atoms were included. ; _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^)+(0.0407P)^2^+36.7880P] 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 5180 _refine_ls_number_parameters 243 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.1182 _refine_ls_R_factor_gt 0.0563 _refine_ls_wR_factor_ref 0.1305 _refine_ls_wR_factor_gt 0.1192 _refine_ls_goodness_of_fit_ref 1.364 _refine_ls_restrained_S_all 1.374 _refine_ls_shift/su_max 0.003 _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 0.6667 0.3333 0.364943(4) 0.01766(12) Uani 1 3 d S . . S1 S 0.6667 0.3333 0.3333 0.0222(7) Uani 1 6 d S . . O1 O 0.7426(4) 0.2622(4) 0.36295(5) 0.0269(9) Uani 1 1 d . . . N1 N 0.7758(4) 0.4039(3) 0.39033(7) 0.0189(14) Uani 1 1 d . . . C1 C 0.7868(5) 0.3300(5) 0.39759(9) 0.0274(18) Uani 1 1 d . . . H1A H 0.8284 0.3537 0.4070 0.033 Uiso 1 1 calc R . . H1B H 0.8134 0.3082 0.3894 0.033 Uiso 1 1 calc R . . C2 C 0.6981(4) 0.2527(5) 0.40323(8) 0.0253(18) Uani 1 1 d . . . H2A H 0.7061 0.2015 0.4062 0.030 Uiso 1 1 calc R . . H2B H 0.6781 0.2708 0.4131 0.030 Uiso 1 1 calc R . . C3 C 0.6052(5) 0.1373(5) 0.38273(9) 0.0298(17) Uani 1 1 d . . . H3A H 0.5692 0.0892 0.3906 0.036 Uiso 1 1 calc R . . H3B H 0.5666 0.1283 0.3732 0.036 Uiso 1 1 calc R . . C4 C 0.6809(5) 0.1260(5) 0.37734(8) 0.0264(17) Uani 1 1 d . . . C5 C 0.7449(5) 0.1869(5) 0.36653(8) 0.0244(16) Uani 1 1 d . . . C6 C 0.8094(6) 0.1679(6) 0.35969(8) 0.033(2) Uani 1 1 d . . . C7 C 0.8070(6) 0.0900(6) 0.36447(10) 0.042(2) Uani 1 1 d . . . H7 H 0.8493 0.0766 0.3598 0.050 Uiso 1 1 calc R . . C8 C 0.7472(7) 0.0306(6) 0.37557(10) 0.045(2) Uani 1 1 d . . . C9 C 0.6837(6) 0.0495(5) 0.38195(9) 0.039(2) Uani 1 1 d . . . H9 H 0.6413 0.0094 0.3896 0.046 Uiso 1 1 calc R . . C10 C 0.8803(5) 0.2323(6) 0.34755(9) 0.0341(19) Uani 1 1 d . . . C11 C 0.9443(5) 0.3210(6) 0.35632(9) 0.041(2) Uani 1 1 d . . . H11A H 0.9923 0.3604 0.3489 0.061 Uiso 1 1 calc R . . H11B H 0.9701 0.3085 0.3659 0.061 Uiso 1 1 calc R . . H11C H 0.9109 0.3504 0.3598 0.061 Uiso 1 1 calc R . . C12 C 0.8374(5) 0.2518(5) 0.33280(9) 0.0337(19) Uani 1 1 d . . . H12A H 0.8845 0.2969 0.3258 0.051 Uiso 1 1 calc R . . H12B H 0.7985 0.2743 0.3366 0.051 Uiso 1 1 calc R . . H12C H 0.8019 0.1966 0.3266 0.051 Uiso 1 1 calc R . . C13 C 0.9399(6) 0.1967(7) 0.34072(10) 0.053(3) Uani 1 1 d . . . H13A H 0.9818 0.2393 0.3327 0.079 Uiso 1 1 calc R . . H13B H 0.9023 0.1387 0.3354 0.079 Uiso 1 1 calc R . . H13C H 0.9736 0.1896 0.3497 0.079 Uiso 1 1 calc R . . C14 C 0.7475(8) -0.0562(7) 0.38045(12) 0.059(3) Uani 1 1 d . . . C15 C 0.7060(8) -0.0892(7) 0.39716(13) 0.076(3) Uani 1 1 d U . . H15A H 0.7312 -0.0390 0.4049 0.114 Uiso 1 1 calc R . . H15B H 0.7189 -0.1354 0.4009 0.114 Uiso 1 1 calc R . . H15C H 0.6410 -0.1143 0.3965 0.114 Uiso 1 1 calc R . . C16 C 0.6996(10) -0.1239(8) 0.36765(15) 0.099(4) Uani 1 1 d U . . H16A H 0.7225 -0.0974 0.3569 0.148 Uiso 1 1 calc R . . H16B H 0.6355 -0.1445 0.3683 0.148 Uiso 1 1 calc R . . H16C H 0.7091 -0.1748 0.3693 0.148 Uiso 1 1 calc R . . C17 C 0.8405(9) -0.0396(9) 0.38191(16) 0.099(4) Uani 1 1 d U . . H17A H 0.8763 0.0145 0.3884 0.149 Uiso 1 1 calc R . . H17B H 0.8669 -0.0314 0.3710 0.149 Uiso 1 1 calc R . . H17C H 0.8396 -0.0908 0.3873 0.149 Uiso 1 1 calc R . . C101 C 0.8547(8) 0.1880(8) 0.4167 0.082(6) Uani 1 2 d S . . H101 H 0.7996 0.1329 0.4167 0.098 Uiso 1 2 calc SR . . C102 C 0.9068(10) 0.2195(9) 0.40252(12) 0.071(4) Uani 1 1 d . . . H102 H 0.8868 0.1853 0.3928 0.085 Uiso 1 1 calc R . . C103 C 0.9849(7) 0.2977(8) 0.40255(12) 0.063(3) Uani 1 1 d . . . H103 H 1.0199 0.3189 0.3929 0.076 Uiso 1 1 calc R . . C104 C 1.0127(9) 0.3460(9) 0.4167 0.053(4) Uani 1 2 d S . . H104 H 1.0678 0.4011 0.4167 0.063 Uiso 1 2 calc SR . . C201 C 0.3333 0.6667 0.3267 0.104(6) Uani 1 3 d SU . . C202 C 0.2900 0.5988 0.3402 0.099(7) Uani 0.33 1 d PU . . C203 C 0.2548 0.6332 0.3548 0.102(7) Uani 0.33 1 d PU . . C204 C 0.2099 0.5759 0.3671 0.101(7) Uani 0.33 1 d PU . . C205 C 0.1697 0.6236 0.3787 0.109(8) Uani 0.33 1 d PU . . C206 C 0.1389 0.5691 0.3946 0.090(8) Uani 0.33 1 d PU . . 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 0.01862(14) 0.01862(14) 0.01573(19) 0.000 0.000 0.00931(7) S1 0.0252(11) 0.0252(11) 0.0164(16) 0.000 0.000 0.0126(6) O1 0.027(3) 0.032(4) 0.028(2) 0.004(3) 0.000(3) 0.019(2) N1 0.029(3) 0.009(3) 0.021(3) -0.005(2) -0.004(2) 0.011(2) C1 0.031(5) 0.032(5) 0.020(4) -0.002(4) -0.009(3) 0.017(4) C2 0.027(4) 0.030(4) 0.015(4) 0.001(3) -0.005(3) 0.012(4) C3 0.036(4) 0.023(4) 0.026(4) 0.006(3) 0.002(3) 0.012(4) C4 0.037(4) 0.026(4) 0.019(4) -0.001(3) -0.006(3) 0.018(4) C5 0.035(4) 0.023(4) 0.021(4) -0.003(3) -0.009(3) 0.019(3) C6 0.039(6) 0.046(6) 0.022(3) -0.010(4) -0.011(4) 0.027(5) C7 0.062(6) 0.057(6) 0.030(5) -0.004(4) -0.003(4) 0.048(5) C8 0.075(7) 0.047(5) 0.034(5) -0.005(4) -0.011(5) 0.047(5) C9 0.059(6) 0.035(5) 0.024(4) 0.002(4) -0.008(4) 0.025(5) C10 0.036(5) 0.051(5) 0.030(4) 0.001(4) 0.001(4) 0.032(4) C11 0.038(5) 0.065(6) 0.028(5) 0.008(4) 0.000(4) 0.032(5) C12 0.035(5) 0.048(5) 0.025(4) 0.001(4) 0.003(4) 0.026(4) C13 0.071(7) 0.082(8) 0.042(5) 0.003(5) 0.003(5) 0.065(6) C14 0.097(9) 0.053(6) 0.054(6) 0.008(5) 0.001(6) 0.057(7) C15 0.108(7) 0.056(6) 0.083(7) 0.015(5) 0.008(6) 0.055(6) C16 0.151(9) 0.060(6) 0.103(8) 0.000(5) -0.016(7) 0.066(6) C17 0.125(8) 0.103(7) 0.118(8) 0.033(6) 0.005(6) 0.093(7) C101 0.044(8) 0.044(8) 0.161(19) 0.028(6) -0.028(6) 0.026(9) C102 0.124(11) 0.108(10) 0.043(6) -0.022(7) -0.040(7) 0.104(10) C103 0.062(7) 0.109(10) 0.051(7) 0.019(7) 0.010(6) 0.067(8) C104 0.060(7) 0.060(7) 0.044(8) 0.006(3) -0.006(3) 0.035(8) C201 0.107(8) 0.107(8) 0.098(13) 0.000 0.000 0.053(4) C202 0.101(10) 0.113(10) 0.102(12) -0.007(8) 0.000(8) 0.066(9) C203 0.098(10) 0.122(11) 0.107(12) -0.009(10) -0.008(9) 0.071(10) C204 0.105(11) 0.118(11) 0.108(12) -0.003(9) -0.011(9) 0.078(9) C205 0.103(10) 0.126(10) 0.113(10) -0.004(8) 0.003(8) 0.069(7) C206 0.081(13) 0.098(13) 0.132(15) 0.043(12) -0.001(11) 0.076(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag U1 O1 2.203(4) 3_665 ? U1 O1 2.203(4) . ? U1 O1 2.203(4) 2_655 ? U1 S1 2.5917(6) . ? U1 N1 2.659(5) . ? U1 N1 2.659(5) 2_655 ? U1 N1 2.659(5) 3_665 ? S1 U1 2.5918(6) 31_655 ? O1 C5 1.352(8) . ? N1 C3 1.483(9) 2_655 ? N1 C2 1.492(8) 2_655 ? N1 C1 1.501(8) . ? C1 C2 1.514(10) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 N1 1.491(8) 3_665 ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.480(10) . ? C3 N1 1.483(9) 3_665 ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.396(10) . ? C4 C9 1.397(10) . ? C5 C6 1.422(10) . ? C6 C7 1.381(11) . ? C6 C10 1.536(11) . ? C7 C8 1.373(12) . ? C7 H7 0.9500 . ? C8 C9 1.391(11) . ? C8 C14 1.553(11) . ? C9 H9 0.9500 . ? C10 C12 1.540(10) . ? C10 C13 1.543(10) . ? C10 C11 1.546(11) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C16 1.478(14) . ? C14 C17 1.486(14) . ? C14 C15 1.519(13) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C101 C102 1.400(14) . ? C101 C102 1.400(14) 10_545 ? C101 H101 0.9500 . ? C102 C103 1.349(15) . ? C102 H102 0.9500 . ? C103 C104 1.366(12) . ? C103 H103 0.9500 . ? C104 C103 1.366(12) 10_545 ? C104 H104 0.9500 . ? C201 C202 1.50807(18) . ? C201 C202 1.50811(19) 2_665 ? C201 C202 1.50821(18) 3_565 ? C202 C203 1.5845(2) . ? C202 C203 1.6801(2) 2_665 ? C203 C204 1.35354(18) . ? C203 C202 1.6798(2) 3_565 ? C204 C205 1.62242(18) . ? C205 C206 1.5382(2) . ? 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 U1 O1 119.46(3) 3_665 . ? O1 U1 O1 119.46(3) 3_665 2_655 ? O1 U1 O1 119.46(3) . 2_655 ? O1 U1 S1 85.75(10) 3_665 . ? O1 U1 S1 85.75(10) . . ? O1 U1 S1 85.75(10) 2_655 . ? O1 U1 N1 132.18(16) 3_665 . ? O1 U1 N1 80.25(16) . . ? O1 U1 N1 70.85(16) 2_655 . ? S1 U1 N1 141.54(13) . . ? O1 U1 N1 70.85(16) 3_665 2_655 ? O1 U1 N1 132.18(16) . 2_655 ? O1 U1 N1 80.24(16) 2_655 2_655 ? S1 U1 N1 141.54(12) . 2_655 ? N1 U1 N1 65.2(2) . 2_655 ? O1 U1 N1 80.24(16) 3_665 3_665 ? O1 U1 N1 70.85(16) . 3_665 ? O1 U1 N1 132.18(16) 2_655 3_665 ? S1 U1 N1 141.54(12) . 3_665 ? N1 U1 N1 65.2(2) . 3_665 ? N1 U1 N1 65.2(2) 2_655 3_665 ? U1 S1 U1 180.0 . 31_655 ? C5 O1 U1 146.1(5) . . ? C3 N1 C2 113.2(5) 2_655 2_655 ? C3 N1 C1 106.8(5) 2_655 . ? C2 N1 C1 109.8(5) 2_655 . ? C3 N1 U1 103.5(4) 2_655 . ? C2 N1 U1 116.5(4) 2_655 . ? C1 N1 U1 106.4(4) . . ? N1 C1 C2 111.6(6) . . ? N1 C1 H1A 109.3 . . ? C2 C1 H1A 109.3 . . ? N1 C1 H1B 109.3 . . ? C2 C1 H1B 109.3 . . ? H1A C1 H1B 108.0 . . ? N1 C2 C1 111.7(6) 3_665 . ? N1 C2 H2A 109.3 3_665 . ? C1 C2 H2A 109.3 . . ? N1 C2 H2B 109.3 3_665 . ? C1 C2 H2B 109.3 . . ? H2A C2 H2B 107.9 . . ? C4 C3 N1 116.9(6) . 3_665 ? C4 C3 H3A 108.1 . . ? N1 C3 H3A 108.1 3_665 . ? C4 C3 H3B 108.1 . . ? N1 C3 H3B 108.1 3_665 . ? H3A C3 H3B 107.3 . . ? C5 C4 C9 119.6(7) . . ? C5 C4 C3 120.6(7) . . ? C9 C4 C3 119.5(7) . . ? O1 C5 C4 117.9(7) . . ? O1 C5 C6 122.6(7) . . ? C4 C5 C6 119.5(7) . . ? C7 C6 C5 117.8(8) . . ? C7 C6 C10 120.8(7) . . ? C5 C6 C10 121.4(7) . . ? C8 C7 C6 124.0(8) . . ? C8 C7 H7 118.0 . . ? C6 C7 H7 118.0 . . ? C7 C8 C9 117.4(8) . . ? C7 C8 C14 121.7(8) . . ? C9 C8 C14 120.8(9) . . ? C8 C9 C4 121.5(8) . . ? C8 C9 H9 119.2 . . ? C4 C9 H9 119.2 . . ? C6 C10 C12 111.8(6) . . ? C6 C10 C13 113.3(7) . . ? C12 C10 C13 106.9(6) . . ? C6 C10 C11 109.3(7) . . ? C12 C10 C11 109.4(7) . . ? C13 C10 C11 105.9(7) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C10 C13 H13A 109.5 . . ? C10 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C10 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C16 C14 C17 109.4(10) . . ? C16 C14 C15 111.8(10) . . ? C17 C14 C15 105.2(9) . . ? C16 C14 C8 108.0(8) . . ? C17 C14 C8 111.0(9) . . ? C15 C14 C8 111.4(8) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C102 C101 C102 118.0(15) . 10_545 ? C102 C101 H101 121.0 . . ? C102 C101 H101 121.0 10_545 . ? C103 C102 C101 120.9(11) . . ? C103 C102 H102 119.6 . . ? C101 C102 H102 119.6 . . ? C102 C103 C104 118.9(11) . . ? C102 C103 H103 120.6 . . ? C104 C103 H103 120.6 . . ? C103 C104 C103 122.5(15) . 10_545 ? C103 C104 H104 118.8 . . ? C103 C104 H104 118.8 10_545 . ? C202 C201 C202 72.202(11) . 2_665 ? C202 C201 C202 72.204(11) . 3_565 ? C202 C201 C202 72.199(11) 2_665 3_565 ? C201 C202 C203 113.426(10) . . ? C201 C202 C203 108.283(11) . 2_665 ? C203 C202 C203 77.204(13) . 2_665 ? C201 C202 C202 53.900(5) . 2_665 ? C203 C202 C202 96.208(1) . 2_665 ? C203 C202 C202 54.479(5) 2_665 2_665 ? C201 C202 C202 53.902(5) . 3_565 ? C203 C202 C202 59.630(5) . 3_565 ? C203 C202 C202 92.9 2_665 3_565 ? C202 C202 C202 60.0 2_665 3_565 ? C204 C203 C202 118.552(10) . . ? C204 C203 C202 175.5 . 3_565 ? C202 C203 C202 65.898(10) . 3_565 ? C204 C203 C203 98.845(1) . 2_665 ? C202 C203 C203 53.497(6) . 2_665 ? C202 C203 C203 84.163(1) 3_565 2_665 ? C204 C203 C203 129.595(7) . 3_565 ? C202 C203 C203 86.6 . 3_565 ? C202 C203 C203 49.307(7) 3_565 3_565 ? C203 C203 C203 60.0 2_665 3_565 ? C203 C204 C205 107.540(9) . . ? C206 C205 C204 106.933(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 O1 U1 O1 C5 -37.4(9) 3_665 . . . ? O1 U1 O1 C5 157.2(7) 2_655 . . . ? S1 U1 O1 C5 -120.1(8) . . . . ? N1 U1 O1 C5 95.9(8) . . . . ? N1 U1 O1 C5 52.8(9) 2_655 . . . ? N1 U1 O1 C5 28.9(7) 3_665 . . . ? O1 U1 N1 C3 -163.2(4) 3_665 . . 2_655 ? O1 U1 N1 C3 75.6(4) . . . 2_655 ? O1 U1 N1 C3 -50.4(4) 2_655 . . 2_655 ? S1 U1 N1 C3 5.3(4) . . . 2_655 ? N1 U1 N1 C3 -138.2(5) 2_655 . . 2_655 ? N1 U1 N1 C3 148.9(4) 3_665 . . 2_655 ? O1 U1 N1 C2 -38.3(5) 3_665 . . 2_655 ? O1 U1 N1 C2 -159.5(5) . . . 2_655 ? O1 U1 N1 C2 74.5(4) 2_655 . . 2_655 ? S1 U1 N1 C2 130.2(4) . . . 2_655 ? N1 U1 N1 C2 -13.4(4) 2_655 . . 2_655 ? N1 U1 N1 C2 -86.2(4) 3_665 . . 2_655 ? O1 U1 N1 C1 84.4(5) 3_665 . . . ? O1 U1 N1 C1 -36.8(4) . . . . ? O1 U1 N1 C1 -162.8(4) 2_655 . . . ? S1 U1 N1 C1 -107.0(4) . . . . ? N1 U1 N1 C1 109.4(4) 2_655 . . . ? N1 U1 N1 C1 36.6(4) 3_665 . . . ? C3 N1 C1 C2 -170.5(5) 2_655 . . . ? C2 N1 C1 C2 66.5(7) 2_655 . . . ? U1 N1 C1 C2 -60.4(6) . . . . ? N1 C1 C2 N1 49.5(7) . . . 3_665 ? N1 C3 C4 C5 -55.5(9) 3_665 . . . ? N1 C3 C4 C9 130.2(7) 3_665 . . . ? U1 O1 C5 C4 -10.3(11) . . . . ? U1 O1 C5 C6 169.5(5) . . . . ? C9 C4 C5 O1 -176.9(6) . . . . ? C3 C4 C5 O1 8.8(10) . . . . ? C9 C4 C5 C6 3.3(10) . . . . ? C3 C4 C5 C6 -171.0(7) . . . . ? O1 C5 C6 C7 178.5(7) . . . . ? C4 C5 C6 C7 -1.7(11) . . . . ? O1 C5 C6 C10 -0.7(11) . . . . ? C4 C5 C6 C10 179.1(7) . . . . ? C5 C6 C7 C8 -1.0(12) . . . . ? C10 C6 C7 C8 178.2(8) . . . . ? C6 C7 C8 C9 2.0(13) . . . . ? C6 C7 C8 C14 179.9(8) . . . . ? C7 C8 C9 C4 -0.3(12) . . . . ? C14 C8 C9 C4 -178.1(8) . . . . ? C5 C4 C9 C8 -2.4(11) . . . . ? C3 C4 C9 C8 172.0(7) . . . . ? C7 C6 C10 C12 125.4(8) . . . . ? C5 C6 C10 C12 -55.4(10) . . . . ? C7 C6 C10 C13 4.5(11) . . . . ? C5 C6 C10 C13 -176.3(7) . . . . ? C7 C6 C10 C11 -113.4(8) . . . . ? C5 C6 C10 C11 65.8(9) . . . . ? C7 C8 C14 C16 -80.8(12) . . . . ? C9 C8 C14 C16 97.0(11) . . . . ? C7 C8 C14 C17 39.2(13) . . . . ? C9 C8 C14 C17 -143.0(10) . . . . ? C7 C8 C14 C15 156.0(9) . . . . ? C9 C8 C14 C15 -26.2(13) . . . . ? C102 C101 C102 C103 -0.1(7) 10_545 . . . ? C101 C102 C103 C104 0.2(13) . . . . ? C102 C103 C104 C103 -0.1(7) . . . 10_545 ? C202 C201 C202 C203 80.207(6) 2_665 . . . ? C202 C201 C202 C203 3.7 3_565 . . . ? C202 C201 C202 C203 -3.4 2_665 . . 2_665 ? C202 C201 C202 C203 -79.875(6) 3_565 . . 2_665 ? C202 C201 C202 C202 -76.457(6) 3_565 . . 2_665 ? C202 C201 C202 C202 76.458(6) 2_665 . . 3_565 ? C201 C202 C203 C204 176.0 . . . . ? C203 C202 C203 C204 -79.345(6) 2_665 . . . ? C202 C202 C203 C204 -130.735(4) 2_665 . . . ? C202 C202 C203 C204 179.6 3_565 . . . ? C201 C202 C203 C202 -3.5 . . . 3_565 ? C203 C202 C203 C202 101.096(6) 2_665 . . 3_565 ? C202 C202 C203 C202 49.706(4) 2_665 . . 3_565 ? C201 C202 C203 C203 -104.607(6) . . . 2_665 ? C202 C202 C203 C203 -51.390(2) 2_665 . . 2_665 ? C202 C202 C203 C203 -101.096(6) 3_565 . . 2_665 ? C201 C202 C203 C203 -49.977(3) . . . 3_565 ? C203 C202 C203 C203 54.631(3) 2_665 . . 3_565 ? C202 C202 C203 C203 3.2 2_665 . . 3_565 ? C202 C202 C203 C203 -46.466(4) 3_565 . . 3_565 ? C202 C203 C204 C205 -171.7 . . . . ? C203 C203 C204 C205 135.249(4) 2_665 . . . ? C203 C203 C204 C205 77.116(5) 3_565 . . . ? C203 C204 C205 C206 -166.721(1) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.413 _refine_diff_density_min -2.426 _refine_diff_density_rms 0.136 #===END OF DATA FOR 3 # 4.2 RESULTS FOR 4 data_opl0701 _database_code_depnum_ccdc_archive 'CCDC 817548' #TrackingRef '- Lam_Meyer_Chalcogenides_Chem_Sci_combined.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C102 H156 N6 O6 S0.02 Se0.98 U2, 4(C6 H6), 4(C2 H3 N)' _chemical_formula_sum 'C134 H192 N10 O6 S0.02 Se0.98 U2' _chemical_formula_weight 2593.06 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' O O 0.0106 0.0060 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.8605(19) _cell_length_b 15.046(2) _cell_length_c 17.8037(16) _cell_angle_alpha 70.931(9) _cell_angle_beta 81.732(11) _cell_angle_gamma 60.483(10) _cell_volume 3273.3(8) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 254 _cell_measurement_theta_min 6.00 _cell_measurement_theta_max 20.00 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.315 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1332 _exptl_absorpt_coefficient_mu 2.798 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.518 _exptl_absorpt_correction_T_max 0.760 _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2002' _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-Nonius KappaCCD' _diffrn_measurement_method ; \f- and \w-rotations with 2.00 \% and 180 sec per frame ; _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57269 _diffrn_reflns_av_R_equivalents 0.0485 _diffrn_reflns_av_sigmaI/netI 0.0435 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.28 _diffrn_reflns_theta_max 27.48 _reflns_number_total 14944 _reflns_number_gt 13095 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Bruker-Nonius, 2002)' _computing_cell_refinement 'EVALCCD (Duisenberg, 2003)' _computing_data_reduction 'EVALCCD (Duisenberg, 2003)' _computing_structure_solution 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_structure_refinement 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_molecular_graphics 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_publication_material 'SHELXTL 6.12 (Bruker AXS, 2002)' _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^)+(0.0333P)^2^+12.1626P] 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 14944 _refine_ls_number_parameters 755 _refine_ls_number_restraints 243 _refine_ls_R_factor_all 0.0495 _refine_ls_R_factor_gt 0.0387 _refine_ls_wR_factor_ref 0.0969 _refine_ls_wR_factor_gt 0.0920 _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_restrained_S_all 1.123 _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 U1 U 0.005510(11) 0.935940(13) 0.661608(17) 0.01435(7) Uani 0.9760(8) 1 d P A 1 U1A U 0.0029(5) 0.9494(6) 0.6241(7) 0.01435(7) Uani 0.0240(8) 1 d P A 2 Se1 Se 0.0000 1.0000 0.5000 0.02132(13) Uani 0.9760(8) 2 d SP . 1 S1 S 0.0000 1.0000 0.5000 0.02132(13) Uani 0.0240(8) 2 d SP . 2 O1 O -0.1215(2) 0.9039(2) 0.65198(17) 0.0196(6) Uani 1 1 d . . . O2 O -0.0306(2) 1.1010(2) 0.64959(17) 0.0189(6) Uani 1 1 d . . . O3 O 0.1674(2) 0.8177(2) 0.65061(17) 0.0190(6) Uani 1 1 d . . . N1 N -0.1169(2) 0.9665(3) 0.7865(2) 0.0176(7) Uani 1 1 d . . . N2 N 0.0913(3) 0.9332(3) 0.7858(2) 0.0189(7) Uani 1 1 d . . . N3 N 0.0555(3) 0.7614(3) 0.7864(2) 0.0184(7) Uani 1 1 d . . . C1 C -0.0941(3) 1.0311(3) 0.8210(2) 0.0198(8) Uani 1 1 d . A . H1A H -0.1381 1.0448 0.8662 0.024 Uiso 1 1 calc R . . H1B H -0.1104 1.0995 0.7817 0.024 Uiso 1 1 calc R . . C2 C 0.0188(3) 0.9755(3) 0.8479(2) 0.0213(9) Uani 1 1 d . A . H2A H 0.0329 1.0259 0.8599 0.026 Uiso 1 1 calc R . . H2B H 0.0306 0.9170 0.8961 0.026 Uiso 1 1 calc R . . C3 C 0.1712(3) 0.8208(3) 0.8205(2) 0.0210(8) Uani 1 1 d . A . H3A H 0.2048 0.8162 0.8655 0.025 Uiso 1 1 calc R . . H3B H 0.2233 0.7992 0.7812 0.025 Uiso 1 1 calc R . . C4 C 0.1257(3) 0.7442(3) 0.8478(3) 0.0225(9) Uani 1 1 d . A . H4A H 0.1816 0.6712 0.8602 0.027 Uiso 1 1 calc R . . H4B H 0.0875 0.7538 0.8960 0.027 Uiso 1 1 calc R . . C5 C -0.0433(3) 0.7670(3) 0.8221(3) 0.0203(8) Uani 1 1 d . A . H5A H -0.0282 0.7041 0.8675 0.024 Uiso 1 1 calc R . . H5B H -0.0828 0.7668 0.7834 0.024 Uiso 1 1 calc R . . C6 C -0.1076(3) 0.8667(3) 0.8487(2) 0.0210(8) Uani 1 1 d . A . H6A H -0.1763 0.8744 0.8618 0.025 Uiso 1 1 calc R . . H6B H -0.0763 0.8581 0.8966 0.025 Uiso 1 1 calc R . . C7 C -0.2233(3) 1.0362(3) 0.7504(3) 0.0195(8) Uani 1 1 d . A . H7A H -0.2216 1.0921 0.7045 0.023 Uiso 1 1 calc R . . H7B H -0.2686 1.0706 0.7887 0.023 Uiso 1 1 calc R . . C8 C -0.2704(3) 0.9819(3) 0.7245(2) 0.0170(8) Uani 1 1 d . . . C9 C -0.2188(3) 0.9223(3) 0.6708(2) 0.0181(8) Uani 1 1 d . A . C10 C -0.2713(3) 0.8844(3) 0.6392(2) 0.0186(8) Uani 1 1 d . . . C11 C -0.3717(3) 0.9067(3) 0.6653(2) 0.0193(8) Uani 1 1 d . A . H11A H -0.4068 0.8829 0.6444 0.023 Uiso 1 1 calc R . . C12 C -0.4226(3) 0.9625(3) 0.7209(2) 0.0199(8) Uani 1 1 d . . . C13 C -0.3699(3) 0.9999(3) 0.7495(2) 0.0191(8) Uani 1 1 d . A . H13A H -0.4015 1.0379 0.7862 0.023 Uiso 1 1 calc R . . C14 C -0.2205(3) 0.8192(3) 0.5797(3) 0.0203(8) Uani 1 1 d . A . C15 C -0.2945(4) 0.7910(5) 0.5516(3) 0.0354(12) Uani 1 1 d . . . H15A H -0.3174 0.7517 0.5968 0.053 Uiso 1 1 calc R A . H15B H -0.2587 0.7481 0.5164 0.053 Uiso 1 1 calc R . . H15C H -0.3532 0.8556 0.5241 0.053 Uiso 1 1 calc R . . C16 C -0.1278(4) 0.7130(4) 0.6208(3) 0.0306(10) Uani 1 1 d . . . H16A H -0.0796 0.7269 0.6392 0.046 Uiso 1 1 calc R A . H16B H -0.0945 0.6725 0.5838 0.046 Uiso 1 1 calc R . . H16C H -0.1511 0.6731 0.6652 0.046 Uiso 1 1 calc R . . C17 C -0.1860(4) 0.8819(4) 0.5053(3) 0.0268(9) Uani 1 1 d . . . H17A H -0.1399 0.9006 0.5209 0.040 Uiso 1 1 calc R A . H17B H -0.2455 0.9458 0.4782 0.040 Uiso 1 1 calc R . . H17C H -0.1511 0.8383 0.4705 0.040 Uiso 1 1 calc R . . C18 C -0.5320(3) 0.9810(3) 0.7460(3) 0.0224(9) Uani 1 1 d . A . C19 C -0.5737(4) 1.0415(4) 0.8080(3) 0.0317(11) Uani 1 1 d . . . H19A H -0.5751 1.1096 0.7865 0.048 Uiso 1 1 calc R A . H19B H -0.5298 1.0007 0.8546 0.048 Uiso 1 1 calc R . . H19C H -0.6425 1.0522 0.8217 0.048 Uiso 1 1 calc R . . C20 C -0.6043(3) 1.0454(4) 0.6728(3) 0.0320(11) Uani 1 1 d . . . H20A H -0.6050 1.1130 0.6497 0.048 Uiso 1 1 calc R A . H20B H -0.6730 1.0572 0.6882 0.048 Uiso 1 1 calc R . . H20C H -0.5803 1.0064 0.6345 0.048 Uiso 1 1 calc R . . C21 C -0.5312(3) 0.8726(4) 0.7828(3) 0.0276(10) Uani 1 1 d . . . H21A H -0.5055 0.8328 0.7450 0.041 Uiso 1 1 calc R A . H21B H -0.6003 0.8845 0.7968 0.041 Uiso 1 1 calc R . . H21C H -0.4874 0.8328 0.8296 0.041 Uiso 1 1 calc R . . C22 C 0.1459(3) 0.9978(3) 0.7480(3) 0.0202(8) Uani 1 1 d . A . H22A H 0.1820 0.9756 0.7021 0.024 Uiso 1 1 calc R . . H22B H 0.1978 0.9800 0.7855 0.024 Uiso 1 1 calc R . . C23 C 0.0794(3) 1.1179(3) 0.7214(3) 0.0205(8) Uani 1 1 d . . . C24 C -0.0040(3) 1.1655(3) 0.6675(2) 0.0182(8) Uani 1 1 d . A . C25 C -0.0571(3) 1.2787(3) 0.6351(3) 0.0204(8) Uani 1 1 d . . . C26 C -0.0235(3) 1.3361(3) 0.6598(3) 0.0223(9) Uani 1 1 d . A . H26A H -0.0571 1.4101 0.6381 0.027 Uiso 1 1 calc R . . C27 C 0.0572(4) 1.2909(4) 0.7148(3) 0.0289(10) Uani 1 1 d . . . C28 C 0.1076(3) 1.1799(4) 0.7448(3) 0.0246(9) Uani 1 1 d . A . H28A H 0.1617 1.1466 0.7815 0.030 Uiso 1 1 calc R . . C29 C -0.1485(3) 1.3370(3) 0.5754(3) 0.0214(9) Uani 1 1 d . A . C30 C -0.1914(4) 1.4588(4) 0.5483(3) 0.0348(11) Uani 1 1 d . . . H30A H -0.2129 1.4848 0.5938 0.052 Uiso 1 1 calc R A . H30B H -0.2495 1.4918 0.5128 0.052 Uiso 1 1 calc R . . H30C H -0.1386 1.4758 0.5214 0.052 Uiso 1 1 calc R . . C31 C -0.2368(3) 1.3153(4) 0.6153(3) 0.0284(10) Uani 1 1 d . . . H31A H -0.2573 1.3394 0.6617 0.043 Uiso 1 1 calc R A . H31B H -0.2141 1.2399 0.6304 0.043 Uiso 1 1 calc R . . H31C H -0.2946 1.3528 0.5787 0.043 Uiso 1 1 calc R . . C32 C -0.1153(4) 1.2981(4) 0.5012(3) 0.0296(10) Uani 1 1 d . . . H32A H -0.1730 1.3352 0.4647 0.044 Uiso 1 1 calc R A . H32B H -0.0920 1.2226 0.5164 0.044 Uiso 1 1 calc R . . H32C H -0.0601 1.3123 0.4761 0.044 Uiso 1 1 calc R . . C33 C 0.0877(4) 1.3621(4) 0.7380(4) 0.0407(13) Uani 1 1 d . A . C34 C 0.1642(5) 1.3018(5) 0.8064(5) 0.060(2) Uani 1 1 d . . . H34A H 0.2273 1.2484 0.7914 0.090 Uiso 1 1 calc R A . H34B H 0.1361 1.2678 0.8513 0.090 Uiso 1 1 calc R . . H34C H 0.1781 1.3505 0.8202 0.090 Uiso 1 1 calc R . . C35 C 0.1226(6) 1.4227(6) 0.6670(5) 0.064(2) Uani 1 1 d . . . H35A H 0.1824 1.3733 0.6457 0.096 Uiso 1 1 calc R A . H35B H 0.1398 1.4683 0.6822 0.096 Uiso 1 1 calc R . . H35C H 0.0681 1.4654 0.6274 0.096 Uiso 1 1 calc R . . C36 C -0.0110(4) 1.4459(5) 0.7721(4) 0.0426(13) Uani 1 1 d . . . H36A H 0.0072 1.4910 0.7871 0.064 Uiso 1 1 calc R A . H36B H -0.0348 1.4083 0.8178 0.064 Uiso 1 1 calc R . . H36C H -0.0648 1.4891 0.7320 0.064 Uiso 1 1 calc R . . C37 C 0.1029(3) 0.6723(3) 0.7493(3) 0.0206(8) Uani 1 1 d . A . H37A H 0.0603 0.6937 0.7036 0.025 Uiso 1 1 calc R . . H37B H 0.1004 0.6104 0.7872 0.025 Uiso 1 1 calc R . . C38 C 0.2123(3) 0.6385(3) 0.7226(2) 0.0194(8) Uani 1 1 d . . . C39 C 0.2392(3) 0.7142(3) 0.6691(2) 0.0181(8) Uani 1 1 d . A . C40 C 0.3405(3) 0.6779(3) 0.6371(2) 0.0193(8) Uani 1 1 d . . . C41 C 0.4087(3) 0.5682(3) 0.6625(3) 0.0218(9) Uani 1 1 d . A . H41A H 0.4747 0.5438 0.6415 0.026 Uiso 1 1 calc R . . C42 C 0.3843(3) 0.4927(3) 0.7173(3) 0.0223(9) Uani 1 1 d . . . C43 C 0.2847(3) 0.5298(3) 0.7466(3) 0.0215(9) Uani 1 1 d . A . H43A H 0.2659 0.4816 0.7829 0.026 Uiso 1 1 calc R . . C44 C 0.3754(3) 0.7549(3) 0.5774(3) 0.0212(8) Uani 1 1 d . A . C45 C 0.4858(4) 0.6959(4) 0.5484(3) 0.0328(11) Uani 1 1 d . . . H45A H 0.5330 0.6546 0.5932 0.049 Uiso 1 1 calc R A . H45B H 0.5049 0.7471 0.5128 0.049 Uiso 1 1 calc R . . H45C H 0.4883 0.6492 0.5212 0.049 Uiso 1 1 calc R . . C46 C 0.3032(4) 0.8199(4) 0.5034(3) 0.0275(10) Uani 1 1 d . . . H46A H 0.2334 0.8581 0.5194 0.041 Uiso 1 1 calc R A . H46B H 0.3070 0.7723 0.4766 0.041 Uiso 1 1 calc R . . H46C H 0.3241 0.8699 0.4682 0.041 Uiso 1 1 calc R . . C47 C 0.3751(4) 0.8304(4) 0.6179(3) 0.0300(10) Uani 1 1 d . . . H47A H 0.4202 0.7893 0.6639 0.045 Uiso 1 1 calc R A . H47B H 0.3061 0.8720 0.6338 0.045 Uiso 1 1 calc R . . H47C H 0.3987 0.8773 0.5815 0.045 Uiso 1 1 calc R . . C48 C 0.4663(3) 0.3741(3) 0.7405(3) 0.0266(10) Uani 1 1 d . A . C49 C 0.4964(4) 0.3352(4) 0.6665(3) 0.0357(12) Uani 1 1 d . . . H49A H 0.4362 0.3441 0.6443 0.054 Uiso 1 1 calc R A . H49B H 0.5472 0.2609 0.6810 0.054 Uiso 1 1 calc R . . H49C H 0.5245 0.3761 0.6278 0.054 Uiso 1 1 calc R . . C50 C 0.5628(3) 0.3595(4) 0.7769(3) 0.0293(10) Uani 1 1 d . . . H50A H 0.5436 0.3838 0.8232 0.044 Uiso 1 1 calc R A . H50B H 0.5912 0.4005 0.7385 0.044 Uiso 1 1 calc R . . H50C H 0.6136 0.2853 0.7915 0.044 Uiso 1 1 calc R . . C51 C 0.4263(4) 0.3041(4) 0.8027(3) 0.0358(12) Uani 1 1 d . . . H51A H 0.4072 0.3273 0.8495 0.054 Uiso 1 1 calc R A . H51B H 0.4797 0.2309 0.8161 0.054 Uiso 1 1 calc R . . H51C H 0.3670 0.3103 0.7813 0.054 Uiso 1 1 calc R . . N100 N 0.0474(4) 0.7849(5) 0.0406(3) 0.0551(14) Uani 1 1 d D . . C101 C 0.1047(4) 0.7479(4) 0.0917(3) 0.0374(12) Uani 1 1 d D . . C102 C 0.1769(5) 0.6993(5) 0.1579(3) 0.0449(14) Uani 1 1 d D . . H10A H 0.1393 0.7106 0.2054 0.067 Uiso 1 1 calc R . . H10B H 0.2214 0.7312 0.1473 0.067 Uiso 1 1 calc R . . H10C H 0.2178 0.6239 0.1648 0.067 Uiso 1 1 calc R . . N200 N -0.6373(11) 0.6218(11) 0.9948(8) 0.082(4) Uani 0.50 1 d PD . . C201 C -0.5948(12) 0.6103(13) 0.9347(7) 0.067(4) Uani 0.50 1 d PD . . C202 C -0.5485(9) 0.6050(10) 0.8603(8) 0.055(3) Uani 0.50 1 d PD . . H20D H -0.5820 0.5841 0.8323 0.082 Uiso 0.50 1 calc PR . . H20E H -0.4765 0.5533 0.8681 0.082 Uiso 0.50 1 calc PR . . H20F H -0.5556 0.6739 0.8298 0.082 Uiso 0.50 1 calc PR . . C301 C 0.4096(6) 0.9214(7) 0.0250(4) 0.0707(17) Uani 1 1 d DU . . H301 H 0.4708 0.9113 0.0427 0.085 Uiso 1 1 calc R . . C302 C 0.4034(7) 0.8385(7) 0.0155(4) 0.0741(18) Uani 1 1 d DU . . H302 H 0.4637 0.7730 0.0258 0.089 Uiso 1 1 calc R . . C303 C 0.3204(7) 0.8409(9) -0.0069(5) 0.089(2) Uani 1 1 d DU . . H303 H 0.3227 0.7802 -0.0120 0.107 Uiso 1 1 calc R . . C304 C 0.2391(8) 0.9284(9) -0.0207(5) 0.092(2) Uani 1 1 d DU . . H304 H 0.1800 0.9294 -0.0334 0.111 Uiso 1 1 calc R . . C305 C 0.2293(7) 1.0239(8) -0.0188(4) 0.105(3) Uani 1 1 d DU . . H305 H 0.1675 1.0873 -0.0334 0.126 Uiso 1 1 calc R . . C306 C 0.3225(8) 1.0215(8) 0.0077(5) 0.093(2) Uani 1 1 d DU . . H306 H 0.3218 1.0818 0.0120 0.111 Uiso 1 1 calc R . . C401 C -0.1900(9) 0.5871(7) 0.8821(5) 0.064(3) Uani 0.50 1 d PGDU B 1 H401 H -0.1711 0.5541 0.8421 0.077 Uiso 0.50 1 calc PR B 1 C402 C -0.2601(8) 0.6955(7) 0.8654(4) 0.046(3) Uani 0.50 1 d PGDU B 1 H402 H -0.2882 0.7351 0.8144 0.056 Uiso 0.50 1 calc PR B 1 C403 C -0.2883(6) 0.7447(5) 0.9251(4) 0.0285(18) Uani 0.50 1 d PGDU B 1 H403 H -0.3352 0.8172 0.9140 0.034 Uiso 0.50 1 calc PR B 1 C404 C -0.2463(8) 0.6855(7) 1.0014(4) 0.066(3) Uani 0.50 1 d PGDU B 1 H404 H -0.2652 0.7184 1.0413 0.079 Uiso 0.50 1 calc PR B 1 C405 C -0.1762(10) 0.5771(7) 1.0180(4) 0.090(4) Uani 0.50 1 d PGDU B 1 H405 H -0.1481 0.5375 1.0690 0.109 Uiso 0.50 1 calc PR B 1 C406 C -0.1480(9) 0.5279(5) 0.9583(6) 0.093(4) Uani 0.50 1 d PGDU B 1 H406 H -0.1011 0.4554 0.9694 0.111 Uiso 0.50 1 calc PR B 1 C411 C -0.2157(11) 0.6323(8) 1.0357(7) 0.093(4) Uani 0.50 1 d PGU C 2 H411 H -0.2595 0.6926 1.0518 0.112 Uiso 0.50 1 calc PR C 2 C412 C -0.2555(9) 0.5743(9) 1.0188(7) 0.076(3) Uani 0.50 1 d PGU C 2 H412 H -0.3259 0.5958 1.0236 0.092 Uiso 0.50 1 calc PR C 2 C413 C -0.1900(12) 0.4840(9) 0.9947(7) 0.099(4) Uani 0.50 1 d PGU C 2 H413 H -0.2166 0.4452 0.9834 0.119 Uiso 0.50 1 calc PR C 2 C414 C -0.0848(11) 0.4518(9) 0.9875(8) 0.108(5) Uani 0.50 1 d PGU C 2 H414 H -0.0410 0.3915 0.9714 0.129 Uiso 0.50 1 calc PR C 2 C415 C -0.0450(9) 0.5098(12) 1.0044(9) 0.119(6) Uani 0.50 1 d PGU C 2 H415 H 0.0254 0.4883 0.9995 0.142 Uiso 0.50 1 calc PR C 2 C416 C -0.1105(11) 0.6001(11) 1.0285(8) 0.109(5) Uani 0.50 1 d PGU C 2 H416 H -0.0839 0.6389 1.0398 0.131 Uiso 0.50 1 calc PR C 2 N420 N -0.3131(18) 0.5906(18) 0.7847(15) 0.145(7) Uani 0.50 1 d PDU D 2 C421 C -0.280(2) 0.637(2) 0.8062(16) 0.119(6) Uani 0.50 1 d PDU D 2 C422 C -0.2441(16) 0.6888(16) 0.8418(16) 0.097(6) Uani 0.50 1 d PDU D 2 H42A H -0.2798 0.6976 0.8904 0.145 Uiso 0.50 1 calc PR D 2 H42B H -0.2579 0.7576 0.8056 0.145 Uiso 0.50 1 calc PR D 2 H42C H -0.1710 0.6455 0.8528 0.145 Uiso 0.50 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 U1 0.01147(7) 0.01643(8) 0.01345(15) -0.00769(7) 0.00078(5) -0.00354(6) U1A 0.01147(7) 0.01643(8) 0.01345(15) -0.00769(7) 0.00078(5) -0.00354(6) Se1 0.0212(3) 0.0264(3) 0.0143(3) -0.0076(2) 0.0009(2) -0.0090(2) S1 0.0212(3) 0.0264(3) 0.0143(3) -0.0076(2) 0.0009(2) -0.0090(2) O1 0.0160(13) 0.0239(15) 0.0207(14) -0.0114(12) 0.0030(11) -0.0086(12) O2 0.0172(13) 0.0163(13) 0.0225(15) -0.0091(11) 0.0001(11) -0.0054(11) O3 0.0135(13) 0.0165(14) 0.0214(14) -0.0081(11) 0.0005(11) -0.0016(11) N1 0.0127(15) 0.0204(17) 0.0170(16) -0.0083(13) 0.0007(13) -0.0043(13) N2 0.0157(16) 0.0181(17) 0.0214(17) -0.0104(14) 0.0029(13) -0.0049(14) N3 0.0138(15) 0.0210(17) 0.0193(17) -0.0111(14) 0.0017(13) -0.0047(14) C1 0.0168(19) 0.023(2) 0.0184(19) -0.0117(16) 0.0041(15) -0.0065(17) C2 0.0175(19) 0.025(2) 0.020(2) -0.0126(17) 0.0017(16) -0.0058(17) C3 0.0157(19) 0.023(2) 0.019(2) -0.0087(16) -0.0019(15) -0.0037(17) C4 0.018(2) 0.022(2) 0.020(2) -0.0076(16) -0.0035(16) -0.0025(17) C5 0.0174(19) 0.022(2) 0.021(2) -0.0089(16) 0.0020(16) -0.0074(17) C6 0.0183(19) 0.024(2) 0.0166(19) -0.0069(16) 0.0026(15) -0.0071(17) C7 0.0125(18) 0.020(2) 0.023(2) -0.0094(16) 0.0012(15) -0.0046(16) C8 0.0155(18) 0.0149(18) 0.0199(19) -0.0065(15) -0.0001(15) -0.0058(15) C9 0.0142(18) 0.021(2) 0.0179(19) -0.0059(16) 0.0011(15) -0.0077(16) C10 0.0175(19) 0.0174(19) 0.0189(19) -0.0073(15) 0.0028(15) -0.0062(16) C11 0.0143(18) 0.021(2) 0.024(2) -0.0092(16) -0.0003(15) -0.0081(16) C12 0.0127(18) 0.021(2) 0.022(2) -0.0078(16) 0.0028(15) -0.0049(16) C13 0.0147(18) 0.0178(19) 0.021(2) -0.0073(16) 0.0014(15) -0.0039(16) C14 0.0173(19) 0.023(2) 0.024(2) -0.0139(17) 0.0038(16) -0.0087(17) C15 0.031(3) 0.049(3) 0.043(3) -0.032(3) 0.010(2) -0.023(2) C16 0.028(2) 0.025(2) 0.032(3) -0.014(2) 0.0050(19) -0.006(2) C17 0.028(2) 0.034(2) 0.020(2) -0.0133(18) 0.0047(17) -0.014(2) C18 0.0153(19) 0.025(2) 0.029(2) -0.0120(18) 0.0047(16) -0.0097(17) C19 0.020(2) 0.039(3) 0.044(3) -0.026(2) 0.013(2) -0.014(2) C20 0.016(2) 0.034(3) 0.041(3) -0.010(2) 0.0016(19) -0.0102(19) C21 0.022(2) 0.033(2) 0.031(2) -0.011(2) 0.0061(18) -0.016(2) C22 0.0118(18) 0.023(2) 0.027(2) -0.0123(17) 0.0005(15) -0.0057(16) C23 0.0130(18) 0.025(2) 0.024(2) -0.0111(17) 0.0045(15) -0.0079(17) C24 0.0156(18) 0.020(2) 0.021(2) -0.0102(16) 0.0058(15) -0.0086(16) C25 0.0172(19) 0.022(2) 0.022(2) -0.0097(17) 0.0038(16) -0.0085(17) C26 0.020(2) 0.0167(19) 0.029(2) -0.0076(17) 0.0029(17) -0.0082(17) C27 0.022(2) 0.027(2) 0.043(3) -0.016(2) -0.001(2) -0.0123(19) C28 0.0137(19) 0.027(2) 0.033(2) -0.0114(19) 0.0001(17) -0.0077(17) C29 0.019(2) 0.019(2) 0.025(2) -0.0089(17) 0.0023(17) -0.0074(17) C30 0.032(3) 0.022(2) 0.043(3) -0.006(2) -0.009(2) -0.007(2) C31 0.017(2) 0.035(3) 0.031(2) -0.012(2) 0.0037(18) -0.0103(19) C32 0.028(2) 0.032(2) 0.022(2) -0.0109(19) 0.0032(18) -0.009(2) C33 0.035(3) 0.030(3) 0.063(4) -0.012(3) -0.013(3) -0.018(2) C34 0.055(4) 0.042(3) 0.097(6) -0.025(3) -0.030(4) -0.024(3) C35 0.069(5) 0.078(5) 0.090(5) -0.050(4) 0.033(4) -0.060(4) C36 0.042(3) 0.039(3) 0.051(3) -0.022(3) -0.003(3) -0.017(3) C37 0.0161(19) 0.020(2) 0.025(2) -0.0112(17) 0.0010(16) -0.0062(16) C38 0.0151(18) 0.022(2) 0.021(2) -0.0127(16) 0.0000(15) -0.0049(16) C39 0.0143(18) 0.0196(19) 0.0190(19) -0.0108(16) -0.0008(15) -0.0038(16) C40 0.0144(18) 0.023(2) 0.020(2) -0.0118(16) -0.0002(15) -0.0048(16) C41 0.0129(18) 0.024(2) 0.027(2) -0.0152(17) 0.0016(16) -0.0031(16) C42 0.0156(19) 0.019(2) 0.030(2) -0.0131(17) -0.0020(17) -0.0021(16) C43 0.0181(19) 0.020(2) 0.026(2) -0.0112(17) -0.0015(16) -0.0060(17) C44 0.0152(19) 0.024(2) 0.026(2) -0.0143(17) 0.0042(16) -0.0071(17) C45 0.022(2) 0.031(3) 0.042(3) -0.015(2) 0.012(2) -0.010(2) C46 0.026(2) 0.031(2) 0.022(2) -0.0087(18) 0.0021(18) -0.010(2) C47 0.032(2) 0.032(2) 0.031(2) -0.014(2) 0.001(2) -0.016(2) C48 0.017(2) 0.017(2) 0.042(3) -0.0135(19) -0.0027(18) -0.0014(17) C49 0.029(2) 0.025(2) 0.050(3) -0.024(2) -0.002(2) -0.002(2) C50 0.017(2) 0.026(2) 0.037(3) -0.011(2) -0.0024(18) -0.0031(18) C51 0.021(2) 0.019(2) 0.058(3) -0.009(2) -0.003(2) -0.0029(19) N100 0.057(3) 0.075(4) 0.022(2) -0.009(2) -0.009(2) -0.024(3) C101 0.044(3) 0.039(3) 0.031(3) -0.017(2) 0.009(2) -0.019(2) C102 0.049(3) 0.050(3) 0.038(3) -0.016(3) -0.006(3) -0.022(3) N200 0.071(9) 0.073(9) 0.071(9) -0.016(7) -0.008(7) -0.011(7) C201 0.067(10) 0.078(10) 0.046(8) 0.002(7) -0.020(7) -0.033(8) C202 0.041(7) 0.049(7) 0.068(9) -0.040(7) 0.003(6) -0.004(6) C301 0.078(3) 0.099(4) 0.045(3) -0.012(3) 0.005(3) -0.055(3) C302 0.083(3) 0.102(4) 0.044(3) -0.011(3) -0.002(3) -0.055(3) C303 0.096(4) 0.120(4) 0.051(3) -0.016(3) 0.003(3) -0.057(3) C304 0.092(4) 0.125(4) 0.043(3) -0.017(3) 0.010(3) -0.046(3) C305 0.090(4) 0.113(4) 0.036(3) -0.006(3) 0.033(3) -0.010(3) C306 0.104(4) 0.099(4) 0.046(3) -0.012(3) 0.028(3) -0.039(3) C401 0.093(7) 0.049(5) 0.043(5) -0.016(5) -0.009(5) -0.024(5) C402 0.046(6) 0.047(6) 0.036(5) -0.002(4) -0.010(5) -0.017(5) C403 0.039(4) 0.035(4) 0.022(4) -0.002(3) -0.002(3) -0.028(4) C404 0.108(6) 0.042(5) 0.037(5) -0.009(4) 0.003(5) -0.030(5) C405 0.127(7) 0.063(5) 0.064(5) -0.015(4) 0.003(5) -0.035(5) C406 0.126(7) 0.061(6) 0.064(6) -0.011(5) 0.001(6) -0.029(5) C411 0.131(7) 0.063(6) 0.068(6) -0.019(5) 0.013(6) -0.038(6) C412 0.119(7) 0.055(5) 0.055(5) -0.013(4) 0.013(6) -0.047(5) C413 0.134(7) 0.073(6) 0.072(6) -0.016(5) 0.010(6) -0.040(6) C414 0.143(8) 0.076(7) 0.076(7) -0.018(6) 0.000(7) -0.034(7) C415 0.145(10) 0.084(7) 0.082(7) -0.014(7) 0.005(8) -0.030(8) C416 0.139(8) 0.074(6) 0.076(6) -0.016(6) 0.011(7) -0.029(7) N420 0.127(12) 0.135(12) 0.161(13) -0.037(11) 0.018(11) -0.061(10) C421 0.108(9) 0.114(9) 0.142(10) -0.037(7) 0.007(8) -0.060(7) C422 0.052(8) 0.087(11) 0.161(13) -0.016(10) -0.013(9) -0.049(8) _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 O3 2.205(3) . ? U1 O1 2.206(3) . ? U1 O2 2.208(3) . ? U1 N3 2.670(4) . ? U1 N1 2.673(3) . ? U1 N2 2.686(3) . ? U1 Se1 2.7188(4) . ? U1A O1 2.212(8) . ? U1A O3 2.252(7) . ? U1A O2 2.268(8) . ? Se1 U1 2.7188(4) 2_576 ? O1 C9 1.345(5) . ? O2 C24 1.347(5) . ? O3 C39 1.343(5) . ? N1 C1 1.488(5) . ? N1 C7 1.493(5) . ? N1 C6 1.502(5) . ? N2 C3 1.483(5) . ? N2 C2 1.492(5) . ? N2 C22 1.500(5) . ? N3 C5 1.487(5) . ? N3 C4 1.492(5) . ? N3 C37 1.499(5) . ? C1 C2 1.527(6) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.526(6) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.519(6) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.508(6) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C13 1.397(6) . ? C8 C9 1.407(6) . ? C9 C10 1.423(6) . ? C10 C11 1.402(6) . ? C10 C14 1.540(5) . ? C11 C12 1.399(6) . ? C11 H11A 0.9300 . ? C12 C13 1.388(6) . ? C12 C18 1.532(6) . ? C13 H13A 0.9300 . ? C14 C16 1.531(6) . ? C14 C17 1.540(6) . ? C14 C15 1.548(6) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 C19 1.527(6) . ? C18 C20 1.532(6) . ? C18 C21 1.541(6) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.510(6) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C28 1.382(6) . ? C23 C24 1.411(6) . ? C24 C25 1.421(6) . ? C25 C26 1.387(6) . ? C25 C29 1.541(6) . ? C26 C27 1.401(6) . ? C26 H26A 0.9300 . ? C27 C28 1.391(6) . ? C27 C33 1.532(7) . ? C28 H28A 0.9300 . ? C29 C31 1.528(6) . ? C29 C30 1.535(6) . ? C29 C32 1.538(6) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C35 1.490(9) . ? C33 C34 1.502(8) . ? C33 C36 1.591(8) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C38 1.500(6) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 C43 1.399(6) . ? C38 C39 1.411(6) . ? C39 C40 1.426(6) . ? C40 C41 1.397(6) . ? C40 C44 1.540(6) . ? C41 C42 1.398(6) . ? C41 H41A 0.9300 . ? C42 C43 1.388(6) . ? C42 C48 1.537(6) . ? C43 H43A 0.9300 . ? C44 C47 1.530(6) . ? C44 C45 1.538(6) . ? C44 C46 1.540(6) . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 C51 1.535(7) . ? C48 C49 1.536(7) . ? C48 C50 1.544(6) . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? N100 C101 1.134(7) . ? C101 C102 1.450(7) . ? C102 H10A 0.9600 . ? C102 H10B 0.9600 . ? C102 H10C 0.9600 . ? N200 C201 1.179(14) . ? C201 C202 1.410(14) . ? C202 H20D 0.9600 . ? C202 H20E 0.9600 . ? C202 H20F 0.9600 . ? C301 C302 1.361(10) . ? C301 C306 1.389(10) . ? C301 H301 0.9300 . ? C302 C303 1.331(10) . ? C302 H302 0.9300 . ? C303 C304 1.248(11) . ? C303 H303 0.9300 . ? C304 C305 1.383(12) . ? C304 H304 0.9300 . ? C305 C306 1.506(12) . ? C305 H305 0.9300 . ? C306 H306 0.9300 . ? C401 C402 1.3900 . ? C401 C406 1.3900 . ? C401 H401 0.9300 . ? C402 C403 1.3900 . ? C402 H402 0.9300 . ? C403 C404 1.3900 . ? C403 H403 0.9300 . ? C404 C405 1.3900 . ? C404 H404 0.9300 . ? C405 C406 1.3900 . ? C405 H405 0.9300 . ? C406 H406 0.9300 . ? C411 C412 1.3900 . ? C411 C416 1.3900 . ? C411 H411 0.9300 . ? C412 C413 1.3900 . ? C412 H412 0.9300 . ? C413 C414 1.3900 . ? C413 H413 0.9300 . ? C414 C415 1.3900 . ? C414 H414 0.9300 . ? C415 C416 1.3900 . ? C415 H415 0.9300 . ? C416 H416 0.9300 . ? N420 C421 1.200(16) . ? C421 C422 1.459(16) . ? C422 H42A 0.9600 . ? C422 H42B 0.9600 . ? C422 H42C 0.9600 . ? 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 O3 U1 O1 120.12(11) . . ? O3 U1 O2 118.79(11) . . ? O1 U1 O2 119.04(10) . . ? O3 U1 N3 71.34(10) . . ? O1 U1 N3 80.97(11) . . ? O2 U1 N3 132.75(10) . . ? O3 U1 N1 132.61(10) . . ? O1 U1 N1 71.19(10) . . ? O2 U1 N1 80.74(11) . . ? N3 U1 N1 65.25(10) . . ? O3 U1 N2 80.41(10) . . ? O1 U1 N2 132.52(11) . . ? O2 U1 N2 71.34(10) . . ? N3 U1 N2 65.07(11) . . ? N1 U1 N2 64.98(10) . . ? O3 U1 Se1 85.38(8) . . ? O1 U1 Se1 85.33(8) . . ? O2 U1 Se1 85.02(8) . . ? N3 U1 Se1 141.65(7) . . ? N1 U1 Se1 141.57(7) . . ? N2 U1 Se1 141.55(8) . . ? O1 U1A O3 117.8(4) . . ? O1 U1A O2 116.2(3) . . ? O3 U1A O2 114.3(3) . . ? U1 Se1 U1 180.0 . 2_576 ? C9 O1 U1 147.5(3) . . ? C9 O1 U1A 153.6(3) . . ? C24 O2 U1 147.6(2) . . ? C24 O2 U1A 154.2(3) . . ? C39 O3 U1 147.0(3) . . ? C39 O3 U1A 152.0(3) . . ? C1 N1 C7 107.2(3) . . ? C1 N1 C6 111.0(3) . . ? C7 N1 C6 111.8(3) . . ? C1 N1 U1 106.8(2) . . ? C7 N1 U1 103.9(2) . . ? C6 N1 U1 115.5(2) . . ? C3 N2 C2 111.0(3) . . ? C3 N2 C22 107.8(3) . . ? C2 N2 C22 111.4(3) . . ? C3 N2 U1 106.4(2) . . ? C2 N2 U1 116.2(2) . . ? C22 N2 U1 103.5(2) . . ? C5 N3 C4 110.8(3) . . ? C5 N3 C37 107.3(3) . . ? C4 N3 C37 111.8(3) . . ? C5 N3 U1 106.8(2) . . ? C4 N3 U1 116.3(3) . . ? C37 N3 U1 103.3(2) . . ? N1 C1 C2 112.5(3) . . ? N1 C1 H1A 109.1 . . ? C2 C1 H1A 109.1 . . ? N1 C1 H1B 109.1 . . ? C2 C1 H1B 109.1 . . ? H1A C1 H1B 107.8 . . ? N2 C2 C1 111.9(3) . . ? N2 C2 H2A 109.2 . . ? C1 C2 H2A 109.2 . . ? N2 C2 H2B 109.2 . . ? C1 C2 H2B 109.2 . . ? H2A C2 H2B 107.9 . . ? N2 C3 C4 112.2(3) . . ? N2 C3 H3A 109.2 . . ? C4 C3 H3A 109.2 . . ? N2 C3 H3B 109.2 . . ? C4 C3 H3B 109.2 . . ? H3A C3 H3B 107.9 . . ? N3 C4 C3 112.4(3) . . ? N3 C4 H4A 109.1 . . ? C3 C4 H4A 109.1 . . ? N3 C4 H4B 109.1 . . ? C3 C4 H4B 109.1 . . ? H4A C4 H4B 107.9 . . ? N3 C5 C6 112.0(3) . . ? N3 C5 H5A 109.2 . . ? C6 C5 H5A 109.2 . . ? N3 C5 H5B 109.2 . . ? C6 C5 H5B 109.2 . . ? H5A C5 H5B 107.9 . . ? N1 C6 C5 112.7(3) . . ? N1 C6 H6A 109.0 . . ? C5 C6 H6A 109.0 . . ? N1 C6 H6B 109.0 . . ? C5 C6 H6B 109.0 . . ? H6A C6 H6B 107.8 . . ? N1 C7 C8 116.4(3) . . ? N1 C7 H7A 108.2 . . ? C8 C7 H7A 108.2 . . ? N1 C7 H7B 108.2 . . ? C8 C7 H7B 108.2 . . ? H7A C7 H7B 107.3 . . ? C13 C8 C9 120.9(4) . . ? C13 C8 C7 118.4(4) . . ? C9 C8 C7 120.4(4) . . ? O1 C9 C8 117.8(4) . . ? O1 C9 C10 123.2(4) . . ? C8 C9 C10 119.0(4) . . ? C11 C10 C9 117.5(4) . . ? C11 C10 C14 120.3(4) . . ? C9 C10 C14 122.2(4) . . ? C12 C11 C10 124.1(4) . . ? C12 C11 H11A 117.9 . . ? C10 C11 H11A 117.9 . . ? C13 C12 C11 116.9(4) . . ? C13 C12 C18 123.5(4) . . ? C11 C12 C18 119.6(4) . . ? C12 C13 C8 121.6(4) . . ? C12 C13 H13A 119.2 . . ? C8 C13 H13A 119.2 . . ? C16 C14 C10 108.8(3) . . ? C16 C14 C17 110.5(4) . . ? C10 C14 C17 110.8(3) . . ? C16 C14 C15 106.7(4) . . ? C10 C14 C15 112.5(4) . . ? C17 C14 C15 107.5(4) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C20 108.9(4) . . ? C19 C18 C12 112.0(4) . . ? C20 C18 C12 109.1(4) . . ? C19 C18 C21 107.7(4) . . ? C20 C18 C21 109.3(4) . . ? C12 C18 C21 109.8(3) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C18 C21 H21A 109.5 . . ? C18 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C18 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N2 C22 C23 116.7(3) . . ? N2 C22 H22A 108.1 . . ? C23 C22 H22A 108.1 . . ? N2 C22 H22B 108.1 . . ? C23 C22 H22B 108.1 . . ? H22A C22 H22B 107.3 . . ? C28 C23 C24 120.8(4) . . ? C28 C23 C22 118.9(4) . . ? C24 C23 C22 120.0(4) . . ? O2 C24 C23 118.0(4) . . ? O2 C24 C25 122.8(4) . . ? C23 C24 C25 119.1(4) . . ? C26 C25 C24 117.1(4) . . ? C26 C25 C29 120.5(4) . . ? C24 C25 C29 122.4(4) . . ? C25 C26 C27 124.9(4) . . ? C25 C26 H26A 117.6 . . ? C27 C26 H26A 117.6 . . ? C28 C27 C26 116.3(4) . . ? C28 C27 C33 123.2(4) . . ? C26 C27 C33 120.5(4) . . ? C23 C28 C27 121.7(4) . . ? C23 C28 H28A 119.1 . . ? C27 C28 H28A 119.1 . . ? C31 C29 C30 107.0(4) . . ? C31 C29 C32 109.7(4) . . ? C30 C29 C32 108.0(4) . . ? C31 C29 C25 109.2(4) . . ? C30 C29 C25 112.4(4) . . ? C32 C29 C25 110.5(3) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C35 C33 C34 113.1(6) . . ? C35 C33 C27 110.4(5) . . ? C34 C33 C27 112.8(4) . . ? C35 C33 C36 108.2(5) . . ? C34 C33 C36 103.3(5) . . ? C27 C33 C36 108.6(4) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N3 C37 C38 116.6(3) . . ? N3 C37 H37A 108.2 . . ? C38 C37 H37A 108.2 . . ? N3 C37 H37B 108.2 . . ? C38 C37 H37B 108.2 . . ? H37A C37 H37B 107.3 . . ? C43 C38 C39 120.8(4) . . ? C43 C38 C37 118.7(4) . . ? C39 C38 C37 120.3(4) . . ? O3 C39 C38 118.0(4) . . ? O3 C39 C40 122.9(4) . . ? C38 C39 C40 119.1(4) . . ? C41 C40 C39 117.3(4) . . ? C41 C40 C44 120.4(4) . . ? C39 C40 C44 122.3(4) . . ? C40 C41 C42 124.3(4) . . ? C40 C41 H41A 117.9 . . ? C42 C41 H41A 117.9 . . ? C43 C42 C41 117.3(4) . . ? C43 C42 C48 123.4(4) . . ? C41 C42 C48 119.3(4) . . ? C42 C43 C38 121.2(4) . . ? C42 C43 H43A 119.4 . . ? C38 C43 H43A 119.4 . . ? C47 C44 C45 107.2(4) . . ? C47 C44 C46 110.0(4) . . ? C45 C44 C46 107.3(4) . . ? C47 C44 C40 109.0(4) . . ? C45 C44 C40 112.4(4) . . ? C46 C44 C40 110.8(3) . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C44 C47 H47A 109.5 . . ? C44 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C44 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C51 C48 C49 108.3(4) . . ? C51 C48 C42 111.7(4) . . ? C49 C48 C42 109.5(4) . . ? C51 C48 C50 107.6(4) . . ? C49 C48 C50 109.9(4) . . ? C42 C48 C50 109.9(4) . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C48 C50 H50A 109.5 . . ? C48 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C48 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C48 C51 H51A 109.5 . . ? C48 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C48 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? N100 C101 C102 178.8(7) . . ? C101 C102 H10A 109.5 . . ? C101 C102 H10B 109.5 . . ? H10A C102 H10B 109.5 . . ? C101 C102 H10C 109.5 . . ? H10A C102 H10C 109.5 . . ? H10B C102 H10C 109.5 . . ? N200 C201 C202 175.7(18) . . ? C201 C202 H20D 109.5 . . ? C201 C202 H20E 109.5 . . ? H20D C202 H20E 109.5 . . ? C201 C202 H20F 109.5 . . ? H20D C202 H20F 109.5 . . ? H20E C202 H20F 109.5 . . ? C302 C301 C306 118.5(8) . . ? C302 C301 H301 120.7 . . ? C306 C301 H301 120.7 . . ? C303 C302 C301 127.0(9) . . ? C303 C302 H302 116.5 . . ? C301 C302 H302 116.5 . . ? C304 C303 C302 116.9(11) . . ? C304 C303 H303 121.5 . . ? C302 C303 H303 121.5 . . ? C303 C304 C305 125.8(11) . . ? C303 C304 H304 117.1 . . ? C305 C304 H304 117.1 . . ? C304 C305 C306 117.5(9) . . ? C304 C305 H305 121.2 . . ? C306 C305 H305 121.2 . . ? C301 C306 C305 114.2(9) . . ? C301 C306 H306 122.9 . . ? C305 C306 H306 122.9 . . ? C402 C401 C406 120.0 . . ? C402 C401 H401 120.0 . . ? C406 C401 H401 120.0 . . ? C403 C402 C401 120.0 . . ? C403 C402 H402 120.0 . . ? C401 C402 H402 120.0 . . ? C402 C403 C404 120.0 . . ? C402 C403 H403 120.0 . . ? C404 C403 H403 120.0 . . ? C405 C404 C403 120.0 . . ? C405 C404 H404 120.0 . . ? C403 C404 H404 120.0 . . ? C404 C405 C406 120.0 . . ? C404 C405 H405 120.0 . . ? C406 C405 H405 120.0 . . ? C405 C406 C401 120.0 . . ? C405 C406 H406 120.0 . . ? C401 C406 H406 120.0 . . ? C412 C411 C416 120.0 . . ? C412 C411 H411 120.0 . . ? C416 C411 H411 120.0 . . ? C413 C412 C411 120.0 . . ? C413 C412 H412 120.0 . . ? C411 C412 H412 120.0 . . ? C414 C413 C412 120.0 . . ? C414 C413 H413 120.0 . . ? C412 C413 H413 120.0 . . ? C415 C414 C413 120.0 . . ? C415 C414 H414 120.0 . . ? C413 C414 H414 120.0 . . ? C414 C415 C416 120.0 . . ? C414 C415 H415 120.0 . . ? C416 C415 H415 120.0 . . ? C415 C416 C411 120.0 . . ? C415 C416 H416 120.0 . . ? C411 C416 H416 120.0 . . ? N420 C421 C422 173(3) . . ? C421 C422 H42A 109.5 . . ? C421 C422 H42B 109.5 . . ? H42A C422 H42B 109.5 . . ? C421 C422 H42C 109.5 . . ? H42A C422 H42C 109.5 . . ? H42B C422 H42C 109.5 . . ? 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 O3 U1 O1 C9 154.3(5) . . . . ? O2 U1 O1 C9 -42.1(5) . . . . ? N3 U1 O1 C9 92.1(5) . . . . ? N1 U1 O1 C9 25.3(5) . . . . ? N2 U1 O1 C9 48.6(5) . . . . ? Se1 U1 O1 C9 -123.8(5) . . . . ? O3 U1 O1 U1A -80.9(6) . . . . ? O2 U1 O1 U1A 82.7(6) . . . . ? N3 U1 O1 U1A -143.1(6) . . . . ? N1 U1 O1 U1A 150.1(6) . . . . ? N2 U1 O1 U1A 173.4(6) . . . . ? Se1 U1 O1 U1A 1.0(6) . . . . ? O3 U1A O1 C9 153.9(6) . . . . ? O2 U1A O1 C9 12.7(13) . . . . ? O3 U1A O1 U1 71.0(7) . . . . ? O2 U1A O1 U1 -70.1(7) . . . . ? O3 U1 O2 C24 -42.7(5) . . . . ? O1 U1 O2 C24 153.5(5) . . . . ? N3 U1 O2 C24 47.9(5) . . . . ? N1 U1 O2 C24 91.2(5) . . . . ? N2 U1 O2 C24 24.6(5) . . . . ? Se1 U1 O2 C24 -124.6(5) . . . . ? O3 U1 O2 U1A 84.0(6) . . . . ? O1 U1 O2 U1A -79.7(6) . . . . ? N3 U1 O2 U1A 174.7(6) . . . . ? N1 U1 O2 U1A -142.1(6) . . . . ? N2 U1 O2 U1A 151.3(6) . . . . ? Se1 U1 O2 U1A 2.1(6) . . . . ? O1 U1A O2 C24 153.3(6) . . . . ? O3 U1A O2 C24 10.9(13) . . . . ? O1 U1A O2 U1 72.9(7) . . . . ? O3 U1A O2 U1 -69.5(7) . . . . ? O1 U1 O3 C39 -41.6(5) . . . . ? O2 U1 O3 C39 154.8(4) . . . . ? N3 U1 O3 C39 25.6(4) . . . . ? N1 U1 O3 C39 49.9(5) . . . . ? N2 U1 O3 C39 92.3(5) . . . . ? Se1 U1 O3 C39 -123.5(5) . . . . ? O1 U1 O3 U1A 78.8(6) . . . . ? O2 U1 O3 U1A -84.8(6) . . . . ? N3 U1 O3 U1A 146.0(6) . . . . ? N1 U1 O3 U1A 170.3(6) . . . . ? N2 U1 O3 U1A -147.2(6) . . . . ? Se1 U1 O3 U1A -3.1(6) . . . . ? O1 U1A O3 C39 13.4(12) . . . . ? O2 U1A O3 C39 155.2(5) . . . . ? O1 U1A O3 U1 -73.0(7) . . . . ? O2 U1A O3 U1 68.8(7) . . . . ? O3 U1 N1 C1 83.9(3) . . . . ? O1 U1 N1 C1 -162.1(3) . . . . ? O2 U1 N1 C1 -37.0(2) . . . . ? N3 U1 N1 C1 109.4(2) . . . . ? N2 U1 N1 C1 36.7(2) . . . . ? Se1 U1 N1 C1 -106.7(2) . . . . ? O3 U1 N1 C7 -163.0(2) . . . . ? O1 U1 N1 C7 -49.0(2) . . . . ? O2 U1 N1 C7 76.2(2) . . . . ? N3 U1 N1 C7 -137.5(3) . . . . ? N2 U1 N1 C7 149.8(3) . . . . ? Se1 U1 N1 C7 6.5(3) . . . . ? O3 U1 N1 C6 -40.1(3) . . . . ? O1 U1 N1 C6 73.9(3) . . . . ? O2 U1 N1 C6 -160.9(3) . . . . ? N3 U1 N1 C6 -14.6(2) . . . . ? N2 U1 N1 C6 -87.3(3) . . . . ? Se1 U1 N1 C6 129.4(2) . . . . ? O3 U1 N2 C3 -36.9(2) . . . . ? O1 U1 N2 C3 85.5(3) . . . . ? O2 U1 N2 C3 -161.9(3) . . . . ? N3 U1 N2 C3 36.9(2) . . . . ? N1 U1 N2 C3 109.9(3) . . . . ? Se1 U1 N2 C3 -106.8(2) . . . . ? O3 U1 N2 C2 -161.1(3) . . . . ? O1 U1 N2 C2 -38.7(3) . . . . ? O2 U1 N2 C2 74.0(3) . . . . ? N3 U1 N2 C2 -87.3(3) . . . . ? N1 U1 N2 C2 -14.3(3) . . . . ? Se1 U1 N2 C2 129.1(2) . . . . ? O3 U1 N2 C22 76.5(2) . . . . ? O1 U1 N2 C22 -161.1(2) . . . . ? O2 U1 N2 C22 -48.4(2) . . . . ? N3 U1 N2 C22 150.3(2) . . . . ? N1 U1 N2 C22 -136.7(2) . . . . ? Se1 U1 N2 C22 6.6(3) . . . . ? O3 U1 N3 C5 -162.4(3) . . . . ? O1 U1 N3 C5 -36.3(2) . . . . ? O2 U1 N3 C5 85.2(3) . . . . ? N1 U1 N3 C5 37.1(2) . . . . ? N2 U1 N3 C5 109.7(3) . . . . ? Se1 U1 N3 C5 -106.8(2) . . . . ? O3 U1 N3 C4 73.4(3) . . . . ? O1 U1 N3 C4 -160.4(3) . . . . ? O2 U1 N3 C4 -38.9(3) . . . . ? N1 U1 N3 C4 -87.1(3) . . . . ? N2 U1 N3 C4 -14.5(2) . . . . ? Se1 U1 N3 C4 129.1(2) . . . . ? O3 U1 N3 C37 -49.5(2) . . . . ? O1 U1 N3 C37 76.7(2) . . . . ? O2 U1 N3 C37 -161.8(2) . . . . ? N1 U1 N3 C37 150.1(3) . . . . ? N2 U1 N3 C37 -137.3(3) . . . . ? Se1 U1 N3 C37 6.2(3) . . . . ? C7 N1 C1 C2 -170.6(3) . . . . ? C6 N1 C1 C2 67.0(4) . . . . ? U1 N1 C1 C2 -59.7(4) . . . . ? C3 N2 C2 C1 -131.9(4) . . . . ? C22 N2 C2 C1 108.1(4) . . . . ? U1 N2 C2 C1 -10.1(4) . . . . ? N1 C1 C2 N2 47.7(5) . . . . ? C2 N2 C3 C4 67.9(4) . . . . ? C22 N2 C3 C4 -169.9(3) . . . . ? U1 N2 C3 C4 -59.4(4) . . . . ? C5 N3 C4 C3 -132.0(4) . . . . ? C37 N3 C4 C3 108.4(4) . . . . ? U1 N3 C4 C3 -9.9(4) . . . . ? N2 C3 C4 N3 47.8(5) . . . . ? C4 N3 C5 C6 67.9(4) . . . . ? C37 N3 C5 C6 -169.9(3) . . . . ? U1 N3 C5 C6 -59.6(3) . . . . ? C1 N1 C6 C5 -131.7(4) . . . . ? C7 N1 C6 C5 108.7(4) . . . . ? U1 N1 C6 C5 -9.9(4) . . . . ? N3 C5 C6 N1 47.6(5) . . . . ? C1 N1 C7 C8 -169.5(3) . . . . ? C6 N1 C7 C8 -47.7(5) . . . . ? U1 N1 C7 C8 77.6(4) . . . . ? N1 C7 C8 C13 129.7(4) . . . . ? N1 C7 C8 C9 -55.8(5) . . . . ? U1 O1 C9 C8 -6.9(7) . . . . ? U1A O1 C9 C8 -38.4(10) . . . . ? U1 O1 C9 C10 173.2(3) . . . . ? U1A O1 C9 C10 141.6(9) . . . . ? C13 C8 C9 O1 -177.1(4) . . . . ? C7 C8 C9 O1 8.6(6) . . . . ? C13 C8 C9 C10 2.9(6) . . . . ? C7 C8 C9 C10 -171.4(4) . . . . ? O1 C9 C10 C11 178.3(4) . . . . ? C8 C9 C10 C11 -1.6(6) . . . . ? O1 C9 C10 C14 -0.4(6) . . . . ? C8 C9 C10 C14 179.6(4) . . . . ? C9 C10 C11 C12 -0.7(6) . . . . ? C14 C10 C11 C12 178.0(4) . . . . ? C10 C11 C12 C13 1.8(6) . . . . ? C10 C11 C12 C18 -179.2(4) . . . . ? C11 C12 C13 C8 -0.5(6) . . . . ? C18 C12 C13 C8 -179.5(4) . . . . ? C9 C8 C13 C12 -1.8(6) . . . . ? C7 C8 C13 C12 172.6(4) . . . . ? C11 C10 C14 C16 -114.5(4) . . . . ? C9 C10 C14 C16 64.2(5) . . . . ? C11 C10 C14 C17 123.9(4) . . . . ? C9 C10 C14 C17 -57.5(5) . . . . ? C11 C10 C14 C15 3.5(6) . . . . ? C9 C10 C14 C15 -177.8(4) . . . . ? C13 C12 C18 C19 -2.0(6) . . . . ? C11 C12 C18 C19 179.0(4) . . . . ? C13 C12 C18 C20 118.7(5) . . . . ? C11 C12 C18 C20 -60.3(5) . . . . ? C13 C12 C18 C21 -121.5(4) . . . . ? C11 C12 C18 C21 59.5(5) . . . . ? C3 N2 C22 C23 -169.7(3) . . . . ? C2 N2 C22 C23 -47.8(5) . . . . ? U1 N2 C22 C23 77.9(4) . . . . ? N2 C22 C23 C28 129.3(4) . . . . ? N2 C22 C23 C24 -56.7(5) . . . . ? U1 O2 C24 C23 -6.3(7) . . . . ? U1A O2 C24 C23 -37.2(11) . . . . ? U1 O2 C24 C25 174.4(3) . . . . ? U1A O2 C24 C25 143.6(8) . . . . ? C28 C23 C24 O2 -177.2(4) . . . . ? C22 C23 C24 O2 8.9(6) . . . . ? C28 C23 C24 C25 2.1(6) . . . . ? C22 C23 C24 C25 -171.8(4) . . . . ? O2 C24 C25 C26 178.5(4) . . . . ? C23 C24 C25 C26 -0.7(6) . . . . ? O2 C24 C25 C29 -1.2(6) . . . . ? C23 C24 C25 C29 179.6(4) . . . . ? C24 C25 C26 C27 -1.1(7) . . . . ? C29 C25 C26 C27 178.6(4) . . . . ? C25 C26 C27 C28 1.5(7) . . . . ? C25 C26 C27 C33 -179.8(5) . . . . ? C24 C23 C28 C27 -1.7(7) . . . . ? C22 C23 C28 C27 172.2(4) . . . . ? C26 C27 C28 C23 0.0(7) . . . . ? C33 C27 C28 C23 -178.7(5) . . . . ? C26 C25 C29 C31 -117.3(4) . . . . ? C24 C25 C29 C31 62.4(5) . . . . ? C26 C25 C29 C30 1.3(6) . . . . ? C24 C25 C29 C30 -179.0(4) . . . . ? C26 C25 C29 C32 122.0(4) . . . . ? C24 C25 C29 C32 -58.3(5) . . . . ? C28 C27 C33 C35 117.5(6) . . . . ? C26 C27 C33 C35 -61.1(7) . . . . ? C28 C27 C33 C34 -10.1(8) . . . . ? C26 C27 C33 C34 171.3(5) . . . . ? C28 C27 C33 C36 -124.0(5) . . . . ? C26 C27 C33 C36 57.4(7) . . . . ? C5 N3 C37 C38 -169.1(3) . . . . ? C4 N3 C37 C38 -47.5(5) . . . . ? U1 N3 C37 C38 78.3(4) . . . . ? N3 C37 C38 C43 129.5(4) . . . . ? N3 C37 C38 C39 -55.6(5) . . . . ? U1 O3 C39 C38 -6.2(7) . . . . ? U1A O3 C39 C38 -37.1(10) . . . . ? U1 O3 C39 C40 173.7(3) . . . . ? U1A O3 C39 C40 142.8(8) . . . . ? C43 C38 C39 O3 -177.7(4) . . . . ? C37 C38 C39 O3 7.6(6) . . . . ? C43 C38 C39 C40 2.5(6) . . . . ? C37 C38 C39 C40 -172.3(4) . . . . ? O3 C39 C40 C41 178.7(4) . . . . ? C38 C39 C40 C41 -1.4(6) . . . . ? O3 C39 C40 C44 -1.0(6) . . . . ? C38 C39 C40 C44 178.9(4) . . . . ? C39 C40 C41 C42 -0.7(6) . . . . ? C44 C40 C41 C42 179.0(4) . . . . ? C40 C41 C42 C43 1.7(6) . . . . ? C40 C41 C42 C48 -179.9(4) . . . . ? C41 C42 C43 C38 -0.5(6) . . . . ? C48 C42 C43 C38 -178.9(4) . . . . ? C39 C38 C43 C42 -1.5(6) . . . . ? C37 C38 C43 C42 173.4(4) . . . . ? C41 C40 C44 C47 -115.4(4) . . . . ? C39 C40 C44 C47 64.3(5) . . . . ? C41 C40 C44 C45 3.3(6) . . . . ? C39 C40 C44 C45 -177.0(4) . . . . ? C41 C40 C44 C46 123.4(4) . . . . ? C39 C40 C44 C46 -56.9(5) . . . . ? C43 C42 C48 C51 -3.0(6) . . . . ? C41 C42 C48 C51 178.6(4) . . . . ? C43 C42 C48 C49 117.0(5) . . . . ? C41 C42 C48 C49 -61.4(5) . . . . ? C43 C42 C48 C50 -122.3(5) . . . . ? C41 C42 C48 C50 59.3(5) . . . . ? C306 C301 C302 C303 -2.2(13) . . . . ? C301 C302 C303 C304 -0.1(14) . . . . ? C302 C303 C304 C305 3.6(14) . . . . ? C303 C304 C305 C306 -4.5(13) . . . . ? C302 C301 C306 C305 1.1(10) . . . . ? C304 C305 C306 C301 1.9(10) . . . . ? C406 C401 C402 C403 0.0 . . . . ? C401 C402 C403 C404 0.0 . . . . ? C402 C403 C404 C405 0.0 . . . . ? C403 C404 C405 C406 0.0 . . . . ? C404 C405 C406 C401 0.0 . . . . ? C402 C401 C406 C405 0.0 . . . . ? C416 C411 C412 C413 0.0 . . . . ? C411 C412 C413 C414 0.0 . . . . ? C412 C413 C414 C415 0.0 . . . . ? C413 C414 C415 C416 0.0 . . . . ? C414 C415 C416 C411 0.0 . . . . ? C412 C411 C416 C415 0.0 . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.230 _refine_diff_density_min -2.439 _refine_diff_density_rms 0.131 #===END OF DATA FOR 4 # 4.3 RESULTS FOR 7 data_opl0933 _database_code_depnum_ccdc_archive 'CCDC 817549' #TrackingRef '- Lam_Meyer_Chalcogenides_Chem_Sci_combined.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C116 H152 N2 O10 S U2, 3.5(C4 H10 O2)' _chemical_formula_sum 'C130 H187 N2 O17 S U2' _chemical_formula_weight 2557.94 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' 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' 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 P2(1)/c _symmetry_space_group_name_Hall -P2ybc 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 22.8370(16) _cell_length_b 24.081(2) _cell_length_c 25.250(2) _cell_angle_alpha 90.00 _cell_angle_beta 116.123(8) _cell_angle_gamma 90.00 _cell_volume 12467.5(17) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 375 _cell_measurement_theta_min 6.00 _cell_measurement_theta_max 20.00 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.363 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5268 _exptl_absorpt_coefficient_mu 2.674 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.493 _exptl_absorpt_correction_T_max 0.570 _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2002' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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-Nonius KappaCCD' _diffrn_measurement_method ; \f- and \w-rotations with 1.30 \% and 130 sec per frame ; _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 133321 _diffrn_reflns_av_R_equivalents 0.0591 _diffrn_reflns_av_sigmaI/netI 0.0582 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.19 _diffrn_reflns_theta_max 26.37 _reflns_number_total 25276 _reflns_number_gt 17140 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Bruker-Nonius, 2002)' _computing_cell_refinement 'EVALCCD (Duisenberg, 2003)' _computing_data_reduction 'EVALCCD (Duisenberg, 2003)' _computing_structure_solution 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_structure_refinement 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_molecular_graphics 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_publication_material 'SHELXTL 6.12 (Bruker AXS, 2002)' _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 most significant residual electron density maxima are located in a distance of less than 1 \~A to the two U centers and might be attributed to truncation effects. A Platon analysis revealed the presence of two solvent accessible voids. Attempts to treat these voids by the SQUEEZE procedure did not lead to physically meaningful results. ISOR, SIMU and SAME restraints were applied in the refinement of the DME solvate molecules. ; _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^)+(0.0426P)^2^+53.7650P] 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 25276 _refine_ls_number_parameters 1396 _refine_ls_number_restraints 276 _refine_ls_R_factor_all 0.1050 _refine_ls_R_factor_gt 0.0569 _refine_ls_wR_factor_ref 0.1535 _refine_ls_wR_factor_gt 0.1242 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.078 _refine_ls_shift/su_max 0.003 _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 0.247020(13) 0.074558(12) 0.357211(13) 0.02381(8) Uani 1 1 d . . . S1 S 0.26079(10) -0.02105(8) 0.30523(9) 0.0291(4) Uani 1 1 d . . . O1 O 0.2839(2) 0.1263(2) 0.3080(2) 0.0272(12) Uani 1 1 d . . . O2 O 0.2597(2) 0.0307(2) 0.4376(2) 0.0280(12) Uani 1 1 d . . . O3 O 0.2620(2) 0.1479(2) 0.4129(2) 0.0289(12) Uani 1 1 d . . . O4 O 0.1433(2) 0.1142(2) 0.2702(2) 0.0291(12) Uani 1 1 d . . . O5 O 0.1303(2) 0.0349(2) 0.3358(2) 0.0311(13) Uani 1 1 d . . . N1 N 0.3706(3) 0.0755(3) 0.4203(3) 0.0250(14) Uani 1 1 d . . . C1 C 0.4012(4) 0.0759(4) 0.3786(4) 0.0296(18) Uani 1 1 d . . . H1A H 0.4476 0.0651 0.4008 0.036 Uiso 1 1 calc R . . H1B H 0.3796 0.0472 0.3481 0.036 Uiso 1 1 calc R . . C2 C 0.3981(4) 0.1300(3) 0.3482(3) 0.0288(18) Uani 1 1 d . . . C3 C 0.3374(3) 0.1538(3) 0.3121(3) 0.0250(17) Uani 1 1 d . . . C4 C 0.3340(4) 0.2036(4) 0.2815(3) 0.0280(18) Uani 1 1 d . . . C5 C 0.3934(4) 0.2265(4) 0.2887(4) 0.036(2) Uani 1 1 d . . . H5A H 0.3922 0.2595 0.2675 0.043 Uiso 1 1 calc R . . C6 C 0.4540(4) 0.2041(4) 0.3249(4) 0.039(2) Uani 1 1 d . . . C7 C 0.4555(4) 0.1553(4) 0.3543(3) 0.0304(19) Uani 1 1 d . . . H7A H 0.4962 0.1387 0.3789 0.036 Uiso 1 1 calc R . . C8 C 0.3872(4) 0.0198(3) 0.4512(3) 0.0277(18) Uani 1 1 d . . . H8A H 0.3641 -0.0095 0.4219 0.033 Uiso 1 1 calc R . . H8B H 0.4346 0.0133 0.4658 0.033 Uiso 1 1 calc R . . C9 C 0.3704(4) 0.0137(3) 0.5019(3) 0.0260(17) Uani 1 1 d . . . C10 C 0.3048(3) 0.0189(3) 0.4932(3) 0.0237(16) Uani 1 1 d . . . C11 C 0.2897(4) 0.0123(3) 0.5416(3) 0.0233(16) Uani 1 1 d . . . C12 C 0.3401(4) -0.0025(3) 0.5955(3) 0.0240(16) Uani 1 1 d . . . H12A H 0.3301 -0.0083 0.6278 0.029 Uiso 1 1 calc R . . C13 C 0.4051(4) -0.0093(3) 0.6053(3) 0.0257(17) Uani 1 1 d . . . C14 C 0.4187(4) 0.0003(3) 0.5577(3) 0.0270(17) Uani 1 1 d . . . H14A H 0.4626 -0.0025 0.5634 0.032 Uiso 1 1 calc R . . C15 C 0.3970(4) 0.1211(4) 0.4648(4) 0.035(2) Uani 1 1 d . . . H15A H 0.3912 0.1096 0.4998 0.041 Uiso 1 1 calc R . . H15B H 0.4446 0.1230 0.4772 0.041 Uiso 1 1 calc R . . C16 C 0.3717(4) 0.1776(4) 0.4502(5) 0.044(2) Uani 1 1 d . . . C17 C 0.3050(4) 0.1892(4) 0.4336(4) 0.041(2) Uani 1 1 d . . . C18 C 0.2864(4) 0.2448(4) 0.4374(5) 0.044(2) Uani 1 1 d . . . C19 C 0.3340(6) 0.2873(5) 0.4504(6) 0.078(3) Uani 1 1 d U . . H19A H 0.3225 0.3246 0.4539 0.093 Uiso 1 1 calc R . . C20 C 0.3963(6) 0.2758(5) 0.4580(7) 0.082(3) Uani 1 1 d U . . C21 C 0.4157(6) 0.2213(5) 0.4625(6) 0.069(3) Uani 1 1 d U . . H21A H 0.4605 0.2132 0.4743 0.083 Uiso 1 1 calc R . . C22 C 0.2694(4) 0.2335(4) 0.2402(3) 0.035(2) Uani 1 1 d . . . C23 C 0.2178(5) 0.3142(5) 0.1729(5) 0.055(3) Uani 1 1 d . . . H23A H 0.2275 0.3488 0.1564 0.066 Uiso 1 1 calc R . . C24 C 0.1651(6) 0.2755(5) 0.2306(5) 0.060(3) Uani 1 1 d . . . H24A H 0.1390 0.2844 0.2526 0.072 Uiso 1 1 calc R . . C25 C 0.1655(5) 0.2236(5) 0.1465(5) 0.060(3) Uani 1 1 d . . . H25A H 0.1397 0.1983 0.1129 0.073 Uiso 1 1 calc R . . C26 C 0.2818(5) 0.2871(4) 0.2145(4) 0.049(3) Uani 1 1 d . . . H26A H 0.3072 0.3131 0.2469 0.059 Uiso 1 1 calc R . . H26B H 0.3079 0.2787 0.1928 0.059 Uiso 1 1 calc R . . C27 C 0.1797(5) 0.3289(4) 0.2061(5) 0.056(3) Uani 1 1 d . . . H27A H 0.1385 0.3475 0.1795 0.068 Uiso 1 1 calc R . . H27B H 0.2052 0.3547 0.2387 0.068 Uiso 1 1 calc R . . C28 C 0.1274(5) 0.2359(5) 0.1807(6) 0.068(4) Uani 1 1 d . . . H28A H 0.1190 0.2009 0.1969 0.081 Uiso 1 1 calc R . . H28B H 0.0848 0.2525 0.1543 0.081 Uiso 1 1 calc R . . C29 C 0.2306(5) 0.1947(4) 0.1886(4) 0.056(3) Uani 1 1 d . . . H29A H 0.2211 0.1596 0.2036 0.067 Uiso 1 1 calc R . . H29B H 0.2564 0.1859 0.1669 0.067 Uiso 1 1 calc R . . C30 C 0.1790(5) 0.2760(5) 0.1234(4) 0.060(3) Uani 1 1 d . . . H30A H 0.1373 0.2941 0.0970 0.073 Uiso 1 1 calc R . . H30B H 0.2033 0.2680 0.1002 0.073 Uiso 1 1 calc R . . C31 C 0.2306(5) 0.2474(5) 0.2731(4) 0.052(3) Uani 1 1 d . . . H31A H 0.2559 0.2728 0.3062 0.062 Uiso 1 1 calc R . . H31B H 0.2215 0.2131 0.2898 0.062 Uiso 1 1 calc R . . C32 C 0.5152(5) 0.2329(5) 0.3301(5) 0.065(4) Uani 1 1 d . . . H32A H 0.5536 0.2121 0.3571 0.098 Uiso 1 1 calc R . . H32B H 0.5168 0.2706 0.3453 0.098 Uiso 1 1 calc R . . H32C H 0.5148 0.2348 0.2911 0.098 Uiso 1 1 calc R . . C33 C 0.2195(3) 0.0190(3) 0.5346(3) 0.0237(16) Uani 1 1 d . . . C34 C 0.1066(4) -0.0216(4) 0.4849(4) 0.0334(19) Uani 1 1 d . . . H34A H 0.0798 -0.0519 0.4581 0.040 Uiso 1 1 calc R . . C35 C 0.1201(4) 0.0807(4) 0.4981(4) 0.035(2) Uani 1 1 d . . . H35A H 0.1022 0.1176 0.4801 0.042 Uiso 1 1 calc R . . C36 C 0.1440(4) 0.0194(4) 0.5842(4) 0.041(2) Uani 1 1 d . . . H36A H 0.1423 0.0161 0.6230 0.049 Uiso 1 1 calc R . . C37 C 0.1773(4) -0.0277(3) 0.4948(4) 0.0292(18) Uani 1 1 d . . . H37A H 0.1791 -0.0263 0.4563 0.035 Uiso 1 1 calc R . . H37B H 0.1946 -0.0641 0.5132 0.035 Uiso 1 1 calc R . . C38 C 0.0799(4) 0.0344(4) 0.4567(4) 0.035(2) Uani 1 1 d . . . H38A H 0.0337 0.0378 0.4492 0.042 Uiso 1 1 calc R . . H38B H 0.0822 0.0374 0.4186 0.042 Uiso 1 1 calc R . . C39 C 0.1167(4) 0.0750(4) 0.5569(4) 0.045(2) Uani 1 1 d . . . H39A H 0.1421 0.1052 0.5839 0.054 Uiso 1 1 calc R . . H39B H 0.0709 0.0782 0.5506 0.054 Uiso 1 1 calc R . . C40 C 0.2157(4) 0.0145(4) 0.5940(4) 0.035(2) Uani 1 1 d . . . H40A H 0.2421 0.0444 0.6208 0.042 Uiso 1 1 calc R . . H40B H 0.2340 -0.0216 0.6128 0.042 Uiso 1 1 calc R . . C41 C 0.1038(4) -0.0264(4) 0.5437(4) 0.042(2) Uani 1 1 d . . . H41A H 0.0580 -0.0235 0.5376 0.050 Uiso 1 1 calc R . . H41B H 0.1210 -0.0630 0.5617 0.050 Uiso 1 1 calc R . . C42 C 0.1914(4) 0.0756(3) 0.5081(4) 0.0305(18) Uani 1 1 d . . . H42A H 0.1936 0.0803 0.4701 0.037 Uiso 1 1 calc R . . H42B H 0.2177 0.1054 0.5351 0.037 Uiso 1 1 calc R . . C43 C 0.4576(4) -0.0263(4) 0.6644(3) 0.0319(19) Uani 1 1 d . . . H43A H 0.4994 -0.0288 0.6623 0.048 Uiso 1 1 calc R . . H43B H 0.4468 -0.0625 0.6754 0.048 Uiso 1 1 calc R . . H43C H 0.4609 0.0014 0.6941 0.048 Uiso 1 1 calc R . . C44 C 0.2183(4) 0.2609(4) 0.4304(4) 0.037(2) Uani 1 1 d . . . C45 C 0.1454(5) 0.3369(4) 0.4419(4) 0.049(3) Uani 1 1 d . . . H45A H 0.1439 0.3767 0.4527 0.058 Uiso 1 1 calc R . . C46 C 0.1337(6) 0.2388(5) 0.4679(5) 0.055(3) Uani 1 1 d . . . H46A H 0.1238 0.2149 0.4953 0.066 Uiso 1 1 calc R . . C47 C 0.0964(5) 0.2659(5) 0.3618(4) 0.052(3) Uani 1 1 d . . . H47A H 0.0628 0.2598 0.3203 0.062 Uiso 1 1 calc R . . C48 C 0.2155(5) 0.3218(4) 0.4466(4) 0.051(3) Uani 1 1 d . . . H48A H 0.2252 0.3460 0.4198 0.061 Uiso 1 1 calc R . . H48B H 0.2490 0.3286 0.4874 0.061 Uiso 1 1 calc R . . C49 C 0.1332(5) 0.2995(4) 0.4825(4) 0.049(3) Uani 1 1 d . . . H49A H 0.0903 0.3087 0.4812 0.059 Uiso 1 1 calc R . . H49B H 0.1669 0.3061 0.5233 0.059 Uiso 1 1 calc R . . C50 C 0.0850(4) 0.2287(4) 0.4040(4) 0.046(2) Uani 1 1 d . . . H50A H 0.0882 0.1895 0.3936 0.055 Uiso 1 1 calc R . . H50B H 0.0403 0.2348 0.3998 0.055 Uiso 1 1 calc R . . C51 C 0.1671(5) 0.2530(5) 0.3688(5) 0.054(3) Uani 1 1 d . . . H51A H 0.1686 0.2142 0.3566 0.065 Uiso 1 1 calc R . . H51B H 0.1765 0.2777 0.3421 0.065 Uiso 1 1 calc R . . C52 C 0.0980(6) 0.3266(5) 0.3802(4) 0.058(3) Uani 1 1 d . . . H52A H 0.1091 0.3503 0.3539 0.069 Uiso 1 1 calc R . . H52B H 0.0540 0.3375 0.3751 0.069 Uiso 1 1 calc R . . C53 C 0.2032(5) 0.2262(5) 0.4732(4) 0.051(3) Uani 1 1 d . . . H53A H 0.2362 0.2339 0.5140 0.061 Uiso 1 1 calc R . . H53B H 0.2062 0.1863 0.4651 0.061 Uiso 1 1 calc R . . C54 C 0.4453(8) 0.3224(7) 0.4688(10) 0.130(6) Uani 1 1 d U . . H54A H 0.4865 0.3067 0.4722 0.195 Uiso 1 1 calc R . . H54B H 0.4531 0.3419 0.5053 0.195 Uiso 1 1 calc R . . H54C H 0.4281 0.3485 0.4357 0.195 Uiso 1 1 calc R . . C55 C 0.1271(4) 0.0869(4) 0.2153(4) 0.036(2) Uani 1 1 d . . . H55A H 0.0877 0.1038 0.1846 0.055 Uiso 1 1 calc R . . H55B H 0.1192 0.0474 0.2190 0.055 Uiso 1 1 calc R . . H55C H 0.1633 0.0909 0.2046 0.055 Uiso 1 1 calc R . . C56 C 0.0885(4) 0.1177(4) 0.2841(4) 0.037(2) Uani 1 1 d . . . H56A H 0.0508 0.1342 0.2503 0.045 Uiso 1 1 calc R . . H56B H 0.0997 0.1422 0.3187 0.045 Uiso 1 1 calc R . . C57 C 0.0709(4) 0.0622(4) 0.2969(4) 0.040(2) Uani 1 1 d . . . H57A H 0.0413 0.0655 0.3159 0.048 Uiso 1 1 calc R . . H57B H 0.0484 0.0407 0.2600 0.048 Uiso 1 1 calc R . . C58 C 0.1216(5) -0.0238(4) 0.3383(4) 0.041(2) Uani 1 1 d . . . H58A H 0.0761 -0.0317 0.3294 0.061 Uiso 1 1 calc R . . H58B H 0.1502 -0.0375 0.3780 0.061 Uiso 1 1 calc R . . H58C H 0.1326 -0.0425 0.3094 0.061 Uiso 1 1 calc R . . U2 U 0.263768(13) -0.111324(12) 0.242158(12) 0.02162(8) Uani 1 1 d . . . O6 O 0.2279(2) -0.1581(2) 0.2962(2) 0.0244(12) Uani 1 1 d . . . O7 O 0.2390(2) -0.0501(2) 0.1730(2) 0.0234(11) Uani 1 1 d . . . O8 O 0.2472(2) -0.1896(2) 0.1935(2) 0.0272(12) Uani 1 1 d . . . O9 O 0.3503(3) -0.1223(2) 0.1960(3) 0.0337(13) Uani 1 1 d . . . O10 O 0.3876(3) -0.1186(2) 0.3136(2) 0.0318(13) Uani 1 1 d . . . N2 N 0.1420(3) -0.1206(3) 0.1720(3) 0.0252(14) Uani 1 1 d . . . C59 C 0.1089(4) -0.1620(3) 0.1940(3) 0.0262(17) Uani 1 1 d . . . H59A H 0.1275 -0.1991 0.1936 0.031 Uiso 1 1 calc R . . H59B H 0.0622 -0.1632 0.1655 0.031 Uiso 1 1 calc R . . C60 C 0.1131(4) -0.1528(3) 0.2544(3) 0.0250(17) Uani 1 1 d . . . C61 C 0.1737(3) -0.1580(3) 0.3045(3) 0.0228(16) Uani 1 1 d . . . C62 C 0.1750(4) -0.1632(3) 0.3612(3) 0.0242(16) Uani 1 1 d . . . C63 C 0.1155(4) -0.1570(3) 0.3643(3) 0.0280(18) Uani 1 1 d . . . H63A H 0.1159 -0.1590 0.4020 0.034 Uiso 1 1 calc R . . C64 C 0.0561(4) -0.1480(3) 0.3155(3) 0.0278(18) Uani 1 1 d . . . C65 C 0.0561(4) -0.1471(3) 0.2610(3) 0.0290(18) Uani 1 1 d . . . H65A H 0.0159 -0.1425 0.2268 0.035 Uiso 1 1 calc R . . C66 C 0.1117(4) -0.0650(3) 0.1673(3) 0.0281(18) Uani 1 1 d . . . H66A H 0.1250 -0.0505 0.2076 0.034 Uiso 1 1 calc R . . H66B H 0.0638 -0.0697 0.1488 0.034 Uiso 1 1 calc R . . C67 C 0.1286(4) -0.0220(3) 0.1323(3) 0.0234(16) Uani 1 1 d . . . C68 C 0.1926(3) -0.0137(3) 0.1400(3) 0.0217(16) Uani 1 1 d . . . C69 C 0.2071(4) 0.0330(3) 0.1129(3) 0.0221(16) Uani 1 1 d . . . C70 C 0.1546(4) 0.0664(3) 0.0769(3) 0.0291(18) Uani 1 1 d . . . H70A H 0.1632 0.0977 0.0585 0.035 Uiso 1 1 calc R . . C71 C 0.0910(4) 0.0565(4) 0.0666(4) 0.0317(19) Uani 1 1 d . . . C72 C 0.0786(4) 0.0123(3) 0.0950(3) 0.0294(18) Uani 1 1 d . . . H72A H 0.0351 0.0053 0.0890 0.035 Uiso 1 1 calc R . . C73 C 0.1332(4) -0.1382(3) 0.1117(3) 0.0276(17) Uani 1 1 d . . . H73A H 0.0876 -0.1305 0.0830 0.033 Uiso 1 1 calc R . . H73B H 0.1619 -0.1152 0.1006 0.033 Uiso 1 1 calc R . . C74 C 0.1475(4) -0.1984(3) 0.1066(3) 0.0282(18) Uani 1 1 d . . . C75 C 0.2038(4) -0.2221(3) 0.1487(3) 0.0288(18) Uani 1 1 d . . . C76 C 0.2157(4) -0.2809(3) 0.1475(3) 0.0279(18) Uani 1 1 d . . . C77 C 0.1705(4) -0.3094(3) 0.0991(4) 0.034(2) Uani 1 1 d . . . H77A H 0.1780 -0.3477 0.0957 0.040 Uiso 1 1 calc R . . C78 C 0.1143(4) -0.2853(4) 0.0546(4) 0.034(2) Uani 1 1 d . . . C79 C 0.1035(4) -0.2305(4) 0.0611(4) 0.0319(19) Uani 1 1 d . . . H79A H 0.0643 -0.2138 0.0334 0.038 Uiso 1 1 calc R . . C80 C 0.2371(3) -0.1777(3) 0.4166(3) 0.0236(16) Uani 1 1 d . . . C81 C 0.2876(4) -0.2026(4) 0.5250(4) 0.037(2) Uani 1 1 d . . . H81A H 0.2777 -0.2088 0.5594 0.044 Uiso 1 1 calc R . . C82 C 0.3307(4) -0.2460(4) 0.4602(4) 0.036(2) Uani 1 1 d . . . H82A H 0.3497 -0.2804 0.4520 0.043 Uiso 1 1 calc R . . C83 C 0.3506(4) -0.1455(4) 0.4868(4) 0.034(2) Uani 1 1 d . . . H83A H 0.3828 -0.1145 0.4961 0.041 Uiso 1 1 calc R . . C84 C 0.2237(4) -0.1883(4) 0.4704(4) 0.035(2) Uani 1 1 d . . . H84A H 0.1925 -0.2194 0.4617 0.042 Uiso 1 1 calc R . . H84B H 0.2038 -0.1549 0.4785 0.042 Uiso 1 1 calc R . . C85 C 0.3168(4) -0.2560(4) 0.5134(4) 0.038(2) Uani 1 1 d . . . H85A H 0.3576 -0.2656 0.5485 0.046 Uiso 1 1 calc R . . H85B H 0.2857 -0.2872 0.5052 0.046 Uiso 1 1 calc R . . C86 C 0.3794(4) -0.1987(4) 0.4746(4) 0.038(2) Uani 1 1 d . . . H86A H 0.3900 -0.1926 0.4410 0.045 Uiso 1 1 calc R . . H86B H 0.4202 -0.2085 0.5096 0.045 Uiso 1 1 calc R . . C87 C 0.2864(4) -0.1297(3) 0.4321(4) 0.0300(18) Uani 1 1 d . . . H87A H 0.2677 -0.0958 0.4408 0.036 Uiso 1 1 calc R . . H87B H 0.2958 -0.1218 0.3982 0.036 Uiso 1 1 calc R . . C88 C 0.3360(4) -0.1553(4) 0.5392(4) 0.040(2) Uani 1 1 d . . . H88A H 0.3767 -0.1647 0.5745 0.048 Uiso 1 1 calc R . . H88B H 0.3175 -0.1212 0.5478 0.048 Uiso 1 1 calc R . . C89 C 0.2682(4) -0.2312(3) 0.4063(3) 0.0283(18) Uani 1 1 d . . . H89A H 0.2368 -0.2623 0.3970 0.034 Uiso 1 1 calc R . . H89B H 0.2778 -0.2258 0.3721 0.034 Uiso 1 1 calc R . . C90 C -0.0049(4) -0.1395(5) 0.3232(4) 0.046(2) Uani 1 1 d . . . H90A H 0.0056 -0.1418 0.3652 0.070 Uiso 1 1 calc R . . H90B H -0.0367 -0.1683 0.3014 0.070 Uiso 1 1 calc R . . H90C H -0.0233 -0.1029 0.3080 0.070 Uiso 1 1 calc R . . C91 C 0.2771(4) 0.0478(4) 0.1232(3) 0.0310(19) Uani 1 1 d U . . C92 C 0.3502(4) 0.1122(4) 0.1008(4) 0.038(2) Uani 1 1 d . . . H92A H 0.3501 0.1465 0.0785 0.045 Uiso 1 1 calc R . . C93 C 0.3916(4) 0.0701(4) 0.2010(4) 0.036(2) Uani 1 1 d . . . H93A H 0.4191 0.0763 0.2441 0.043 Uiso 1 1 calc R . . C94 C 0.3769(4) 0.0117(4) 0.1136(4) 0.037(2) Uani 1 1 d . . . H94A H 0.3951 -0.0200 0.1000 0.045 Uiso 1 1 calc R . . C95 C 0.2802(4) 0.0987(3) 0.0896(4) 0.0321(19) Uani 1 1 d . . . H95A H 0.2616 0.1308 0.1016 0.038 Uiso 1 1 calc R . . H95B H 0.2533 0.0925 0.0469 0.038 Uiso 1 1 calc R . . C96 C 0.3917(4) 0.1224(4) 0.1669(4) 0.038(2) Uani 1 1 d . . . H96A H 0.4369 0.1319 0.1744 0.046 Uiso 1 1 calc R . . H96B H 0.3736 0.1540 0.1800 0.046 Uiso 1 1 calc R . . C97 C 0.4186(4) 0.0214(4) 0.1804(4) 0.037(2) Uani 1 1 d . . . H97A H 0.4182 -0.0125 0.2025 0.044 Uiso 1 1 calc R . . H97B H 0.4643 0.0291 0.1883 0.044 Uiso 1 1 calc R . . C98 C 0.3065(4) -0.0013(3) 0.1022(4) 0.0288(18) Uani 1 1 d . . . H98A H 0.3059 -0.0356 0.1236 0.035 Uiso 1 1 calc R . . H98B H 0.2796 -0.0078 0.0595 0.035 Uiso 1 1 calc R . . C99 C 0.3783(4) 0.0648(4) 0.0803(4) 0.041(2) Uani 1 1 d . . . H99A H 0.4237 0.0735 0.0880 0.049 Uiso 1 1 calc R . . H99B H 0.3524 0.0593 0.0373 0.049 Uiso 1 1 calc R . . C100 C 0.3207(4) 0.0562(3) 0.1898(3) 0.0281(18) Uani 1 1 d . . . H10A H 0.3206 0.0220 0.2115 0.034 Uiso 1 1 calc R . . H10B H 0.3031 0.0869 0.2046 0.034 Uiso 1 1 calc R . . C101 C 0.0362(4) 0.0936(4) 0.0251(4) 0.046(2) Uani 1 1 d . . . H10C H 0.0542 0.1224 0.0091 0.069 Uiso 1 1 calc R . . H10D H 0.0145 0.1111 0.0468 0.069 Uiso 1 1 calc R . . H10E H 0.0046 0.0712 -0.0073 0.069 Uiso 1 1 calc R . . C102 C 0.2718(4) -0.3105(4) 0.1990(4) 0.0337(19) Uani 1 1 d . . . C103 C 0.3286(6) -0.4014(5) 0.2391(5) 0.062(3) Uani 1 1 d . . . H10F H 0.3295 -0.4417 0.2301 0.074 Uiso 1 1 calc R . . C104 C 0.3923(5) -0.3144(5) 0.2653(5) 0.057(3) Uani 1 1 d . . . H10G H 0.4354 -0.2973 0.2739 0.069 Uiso 1 1 calc R . . C105 C 0.3143(6) -0.3336(4) 0.3071(5) 0.057(3) Uani 1 1 d . . . H10H H 0.3059 -0.3288 0.3425 0.068 Uiso 1 1 calc R . . C106 C 0.2738(5) -0.3727(4) 0.1864(4) 0.048(2) Uani 1 1 d . . . H10I H 0.2315 -0.3900 0.1787 0.057 Uiso 1 1 calc R . . H10J H 0.2811 -0.3776 0.1508 0.057 Uiso 1 1 calc R . . C107 C 0.3937(6) -0.3756(5) 0.2516(5) 0.067(3) Uani 1 1 d . . . H10K H 0.4026 -0.3800 0.2168 0.080 Uiso 1 1 calc R . . H10L H 0.4288 -0.3945 0.2855 0.080 Uiso 1 1 calc R . . C108 C 0.3784(6) -0.3078(5) 0.3188(4) 0.062(3) Uani 1 1 d . . . H10M H 0.4136 -0.3257 0.3535 0.074 Uiso 1 1 calc R . . H10N H 0.3776 -0.2678 0.3277 0.074 Uiso 1 1 calc R . . C109 C 0.2600(5) -0.3047(4) 0.2539(4) 0.044(2) Uani 1 1 d . . . H10O H 0.2174 -0.3213 0.2462 0.053 Uiso 1 1 calc R . . H10P H 0.2587 -0.2648 0.2630 0.053 Uiso 1 1 calc R . . C110 C 0.3156(7) -0.3949(5) 0.2944(5) 0.071(4) Uani 1 1 d . . . H11A H 0.2733 -0.4122 0.2870 0.085 Uiso 1 1 calc R . . H11B H 0.3504 -0.4136 0.3288 0.085 Uiso 1 1 calc R . . C111 C 0.3386(4) -0.2860(4) 0.2114(4) 0.040(2) Uani 1 1 d . . . H11C H 0.3472 -0.2913 0.1766 0.048 Uiso 1 1 calc R . . H11D H 0.3387 -0.2456 0.2189 0.048 Uiso 1 1 calc R . . C112 C 0.0655(5) -0.3193(4) 0.0035(5) 0.056(3) Uani 1 1 d . . . H11E H 0.0298 -0.2953 -0.0226 0.084 Uiso 1 1 calc R . . H11F H 0.0480 -0.3491 0.0188 0.084 Uiso 1 1 calc R . . H11G H 0.0874 -0.3355 -0.0187 0.084 Uiso 1 1 calc R . . C113 C 0.3284(5) -0.1445(4) 0.1377(4) 0.044(2) Uani 1 1 d . . . H11H H 0.3651 -0.1458 0.1274 0.066 Uiso 1 1 calc R . . H11I H 0.2940 -0.1206 0.1095 0.066 Uiso 1 1 calc R . . H11J H 0.3113 -0.1820 0.1362 0.066 Uiso 1 1 calc R . . C114 C 0.4160(4) -0.1378(4) 0.2350(4) 0.044(2) Uani 1 1 d . . . H11K H 0.4457 -0.1281 0.2174 0.053 Uiso 1 1 calc R . . H11L H 0.4188 -0.1784 0.2424 0.053 Uiso 1 1 calc R . . C115 C 0.4347(4) -0.1070(4) 0.2912(4) 0.042(2) Uani 1 1 d . . . H11M H 0.4787 -0.1187 0.3204 0.051 Uiso 1 1 calc R . . H11N H 0.4358 -0.0667 0.2842 0.051 Uiso 1 1 calc R . . C116 C 0.4132(4) -0.1016(4) 0.3744(4) 0.043(2) Uani 1 1 d . . . H11O H 0.4605 -0.1075 0.3938 0.064 Uiso 1 1 calc R . . H11P H 0.3928 -0.1236 0.3944 0.064 Uiso 1 1 calc R . . H11Q H 0.4037 -0.0622 0.3763 0.064 Uiso 1 1 calc R . . C201 C 0.9438(10) 0.1792(9) 0.1221(8) 0.143(8) Uani 1 1 d DU . . H20A H 0.9619 0.1495 0.1073 0.214 Uiso 1 1 calc R . . H20B H 0.9706 0.2127 0.1290 0.214 Uiso 1 1 calc R . . H20C H 0.8991 0.1873 0.0929 0.214 Uiso 1 1 calc R . . O202 O 0.9435(6) 0.1629(5) 0.1732(6) 0.117(4) Uani 1 1 d DU . . C203 C 0.9197(9) 0.1995(7) 0.1973(7) 0.115(6) Uani 1 1 d DU . . H20D H 0.8756 0.2098 0.1674 0.138 Uiso 1 1 calc R . . H20E H 0.9471 0.2333 0.2059 0.138 Uiso 1 1 calc R . . C204 C 0.9146(9) 0.1843(7) 0.2514(9) 0.120(6) Uani 1 1 d DU . . H20F H 0.9258 0.2183 0.2761 0.144 Uiso 1 1 calc R . . H20G H 0.8678 0.1773 0.2394 0.144 Uiso 1 1 calc R . . O205 O 0.9450(7) 0.1452(7) 0.2855(6) 0.156(5) Uani 1 1 d DU . . C206 C 0.9344(9) 0.1315(9) 0.3348(8) 0.135(7) Uani 1 1 d DU . . H20H H 0.9607 0.0990 0.3546 0.202 Uiso 1 1 calc R . . H20I H 0.8881 0.1231 0.3219 0.202 Uiso 1 1 calc R . . H20J H 0.9470 0.1630 0.3623 0.202 Uiso 1 1 calc R . . C301 C 0.9110(13) 0.9847(11) 0.2342(11) 0.194(11) Uani 1 1 d DU . . H30C H 0.8838 0.9974 0.2529 0.290 Uiso 1 1 calc R . . H30D H 0.9566 0.9946 0.2592 0.290 Uiso 1 1 calc R . . H30E H 0.9072 0.9443 0.2292 0.290 Uiso 1 1 calc R . . O302 O 0.891(2) 1.0087(18) 0.1819(15) 0.44(3) Uani 1 1 d DU . . C303 C 0.9254(16) 0.9901(15) 0.1546(15) 0.245(16) Uani 1 1 d DU . . H30F H 0.9193 0.9494 0.1504 0.294 Uiso 1 1 calc R . . H30G H 0.9721 0.9969 0.1808 0.294 Uiso 1 1 calc R . . C304 C 0.911(2) 1.013(2) 0.0959(18) 0.39(3) Uani 1 1 d DU . . H30H H 0.9373 1.0476 0.1078 0.466 Uiso 1 1 calc R . . H30I H 0.9375 0.9877 0.0842 0.466 Uiso 1 1 calc R . . O305 O 0.870(2) 1.0268(18) 0.0474(16) 0.45(2) Uani 1 1 d DU . . C306 C 0.847(3) 1.082(2) 0.033(2) 0.49(4) Uani 1 1 d DU . . H30J H 0.8125 1.0831 -0.0071 0.729 Uiso 1 1 calc R . . H30K H 0.8835 1.1056 0.0364 0.729 Uiso 1 1 calc R . . H30L H 0.8306 1.0948 0.0607 0.729 Uiso 1 1 calc R . . C401 C 0.4601(14) 0.2417(10) 0.6095(13) 0.230(14) Uani 1 1 d DU . . H40C H 0.5029 0.2438 0.6093 0.344 Uiso 1 1 calc R . . H40D H 0.4600 0.2655 0.6410 0.344 Uiso 1 1 calc R . . H40E H 0.4264 0.2544 0.5714 0.344 Uiso 1 1 calc R . . O402 O 0.4478(6) 0.1884(6) 0.6191(6) 0.134(4) Uani 1 1 d DU . . C403 C 0.3879(11) 0.1910(11) 0.6169(12) 0.205(12) Uani 1 1 d DU . . H40F H 0.3543 0.1901 0.5754 0.246 Uiso 1 1 calc R . . H40G H 0.3829 0.2259 0.6352 0.246 Uiso 1 1 calc R . . C404 C 0.3801(8) 0.1405(7) 0.6507(8) 0.103(5) Uani 1 1 d DU . . H40H H 0.3339 0.1384 0.6435 0.124 Uiso 1 1 calc R . . H40I H 0.3896 0.1065 0.6338 0.124 Uiso 1 1 calc R . . O405 O 0.4157(9) 0.1402(8) 0.7061(8) 0.198(7) Uani 1 1 d DU . . C406 C 0.4127(11) 0.0964(8) 0.7419(10) 0.145(8) Uani 1 1 d DU . . H40J H 0.4459 0.1022 0.7825 0.217 Uiso 1 1 calc R . . H40K H 0.4208 0.0611 0.7271 0.217 Uiso 1 1 calc R . . H40L H 0.3694 0.0957 0.7411 0.217 Uiso 1 1 calc R . . C501 C 0.307(3) 0.4194(19) 0.337(2) 0.191(13) Uani 0.50 1 d PDU . . H50C H 0.3007 0.4162 0.2964 0.229 Uiso 0.50 1 calc PR . . H50D H 0.2841 0.3886 0.3458 0.229 Uiso 0.50 1 calc PR . . H50E H 0.3532 0.4179 0.3641 0.229 Uiso 0.50 1 calc PR . . O502 O 0.2820(18) 0.4671(14) 0.3439(14) 0.189(10) Uani 0.50 1 d PDU . . C503 C 0.290(3) 0.4723(17) 0.3993(19) 0.199(10) Uani 0.50 1 d PDU . . H50F H 0.3211 0.4430 0.4228 0.238 Uiso 0.50 1 calc PR . . H50G H 0.2476 0.4632 0.3991 0.238 Uiso 0.50 1 calc PR . . C504 C 0.313(2) 0.5247(19) 0.432(2) 0.207(10) Uani 0.50 1 d PDU . . H50H H 0.3366 0.5063 0.4710 0.249 Uiso 0.50 1 calc PR . . H50I H 0.3469 0.5313 0.4191 0.249 Uiso 0.50 1 calc PR . . O505 O 0.3164(18) 0.5714(16) 0.4532(17) 0.216(10) Uani 0.50 1 d PDU . . C506 C 0.257(2) 0.600(2) 0.434(2) 0.206(14) Uani 0.50 1 d PDU . . H50J H 0.2641 0.6362 0.4539 0.247 Uiso 0.50 1 calc PR . . H50K H 0.2259 0.5784 0.4425 0.247 Uiso 0.50 1 calc PR . . H50L H 0.2386 0.6064 0.3910 0.247 Uiso 0.50 1 calc PR . . 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 0.01521(13) 0.03040(16) 0.02388(15) 0.00118(12) 0.00685(11) 0.00347(12) S1 0.0311(11) 0.0268(10) 0.0288(10) -0.0043(8) 0.0127(9) 0.0021(8) O1 0.016(3) 0.033(3) 0.031(3) 0.007(2) 0.009(2) 0.003(2) O2 0.016(3) 0.042(3) 0.026(3) -0.001(2) 0.009(2) 0.001(2) O3 0.019(3) 0.036(3) 0.030(3) -0.010(3) 0.009(2) 0.001(2) O4 0.021(3) 0.035(3) 0.024(3) -0.006(2) 0.004(2) 0.003(2) O5 0.018(3) 0.035(3) 0.037(3) -0.003(3) 0.008(2) 0.002(2) N1 0.016(3) 0.032(4) 0.027(3) 0.004(3) 0.010(3) 0.001(3) C1 0.018(4) 0.039(5) 0.034(4) 0.001(4) 0.014(3) 0.003(4) C2 0.024(4) 0.036(5) 0.027(4) 0.003(4) 0.012(3) 0.005(3) C3 0.018(4) 0.034(4) 0.021(4) 0.001(3) 0.008(3) 0.004(3) C4 0.023(4) 0.038(5) 0.024(4) 0.003(4) 0.012(3) 0.002(4) C5 0.028(4) 0.045(5) 0.030(5) 0.010(4) 0.010(4) -0.003(4) C6 0.021(4) 0.057(6) 0.037(5) 0.010(4) 0.011(4) 0.000(4) C7 0.016(4) 0.045(5) 0.028(4) 0.003(4) 0.007(3) 0.005(4) C8 0.017(4) 0.035(5) 0.033(4) 0.003(4) 0.012(3) 0.011(3) C9 0.023(4) 0.033(4) 0.024(4) 0.000(3) 0.012(3) 0.004(3) C10 0.015(4) 0.029(4) 0.023(4) 0.001(3) 0.006(3) 0.004(3) C11 0.021(4) 0.021(4) 0.028(4) -0.001(3) 0.010(3) 0.000(3) C12 0.022(4) 0.020(4) 0.032(4) 0.001(3) 0.013(3) -0.001(3) C13 0.025(4) 0.025(4) 0.024(4) 0.002(3) 0.008(3) 0.003(3) C14 0.017(4) 0.032(4) 0.031(4) 0.001(4) 0.010(3) 0.003(3) C15 0.017(4) 0.043(5) 0.040(5) -0.006(4) 0.009(4) 0.000(4) C16 0.031(5) 0.044(6) 0.060(6) -0.010(5) 0.022(5) -0.002(4) C17 0.034(5) 0.032(5) 0.050(6) -0.011(4) 0.011(4) 0.001(4) C18 0.032(5) 0.041(5) 0.061(6) -0.015(5) 0.022(5) -0.004(4) C19 0.058(5) 0.056(5) 0.117(7) -0.014(5) 0.036(5) -0.001(5) C20 0.058(5) 0.059(5) 0.123(6) -0.011(5) 0.034(5) -0.008(4) C21 0.045(5) 0.055(5) 0.108(6) -0.009(5) 0.034(5) 0.001(4) C22 0.020(4) 0.076(7) 0.006(3) 0.004(4) 0.003(3) -0.007(4) C23 0.032(5) 0.063(7) 0.062(7) 0.041(6) 0.015(5) 0.004(5) C24 0.075(8) 0.079(8) 0.051(6) 0.035(6) 0.050(6) 0.056(7) C25 0.040(6) 0.054(7) 0.057(7) -0.015(6) -0.006(5) 0.008(5) C26 0.037(5) 0.060(7) 0.049(6) 0.035(5) 0.017(5) 0.009(5) C27 0.054(6) 0.039(6) 0.051(6) 0.000(5) 0.000(5) 0.015(5) C28 0.032(5) 0.066(8) 0.090(9) 0.042(7) 0.013(6) 0.008(5) C29 0.039(6) 0.052(6) 0.049(6) -0.010(5) -0.006(5) 0.020(5) C30 0.056(7) 0.091(9) 0.033(5) 0.021(6) 0.019(5) 0.037(6) C31 0.050(6) 0.074(7) 0.041(5) 0.025(5) 0.028(5) 0.047(6) C32 0.030(5) 0.080(8) 0.074(8) 0.036(7) 0.011(5) -0.011(5) C33 0.018(4) 0.025(4) 0.029(4) -0.004(3) 0.012(3) 0.000(3) C34 0.022(4) 0.034(5) 0.042(5) -0.005(4) 0.011(4) -0.009(4) C35 0.028(4) 0.029(5) 0.048(5) 0.006(4) 0.018(4) 0.008(4) C36 0.028(5) 0.064(7) 0.037(5) 0.004(5) 0.020(4) 0.007(4) C37 0.024(4) 0.028(4) 0.035(5) -0.005(4) 0.013(4) -0.002(3) C38 0.020(4) 0.050(5) 0.040(5) 0.008(4) 0.018(4) 0.006(4) C39 0.029(5) 0.053(6) 0.059(6) -0.020(5) 0.025(5) -0.002(4) C40 0.025(4) 0.050(6) 0.033(5) 0.001(4) 0.016(4) 0.002(4) C41 0.025(4) 0.048(6) 0.057(6) 0.008(5) 0.022(4) -0.003(4) C42 0.021(4) 0.028(4) 0.038(5) -0.001(4) 0.010(3) 0.000(3) C43 0.022(4) 0.043(5) 0.026(4) 0.004(4) 0.007(3) 0.003(4) C44 0.029(4) 0.036(5) 0.042(5) -0.008(4) 0.012(4) 0.005(4) C45 0.056(6) 0.041(6) 0.052(6) -0.012(5) 0.027(5) 0.006(5) C46 0.072(8) 0.053(7) 0.051(6) -0.003(5) 0.037(6) -0.003(6) C47 0.052(6) 0.065(7) 0.036(5) -0.015(5) 0.018(5) 0.004(5) C48 0.047(6) 0.058(7) 0.041(6) -0.018(5) 0.014(5) 0.000(5) C49 0.050(6) 0.048(6) 0.046(6) -0.014(5) 0.017(5) -0.003(5) C50 0.026(5) 0.046(6) 0.054(6) -0.012(5) 0.007(4) 0.002(4) C51 0.057(7) 0.061(7) 0.048(6) 0.006(5) 0.027(5) 0.012(6) C52 0.064(7) 0.060(7) 0.040(6) 0.009(5) 0.014(5) 0.019(6) C53 0.046(6) 0.057(7) 0.045(6) -0.010(5) 0.015(5) 0.005(5) C54 0.084(9) 0.086(9) 0.203(13) -0.009(10) 0.046(9) -0.026(8) C55 0.040(5) 0.034(5) 0.027(4) -0.002(4) 0.008(4) 0.002(4) C56 0.023(4) 0.047(6) 0.038(5) -0.003(4) 0.010(4) 0.006(4) C57 0.015(4) 0.063(6) 0.039(5) -0.004(5) 0.008(4) 0.003(4) C58 0.043(5) 0.039(5) 0.046(5) -0.018(4) 0.024(4) -0.009(4) U2 0.01545(13) 0.02637(15) 0.02041(14) 0.00216(12) 0.00548(11) 0.00044(11) O6 0.015(2) 0.031(3) 0.023(3) 0.002(2) 0.005(2) -0.002(2) O7 0.019(3) 0.026(3) 0.025(3) 0.003(2) 0.009(2) 0.006(2) O8 0.019(3) 0.027(3) 0.035(3) 0.000(2) 0.012(2) 0.005(2) O9 0.030(3) 0.037(3) 0.039(3) 0.000(3) 0.020(3) 0.007(3) O10 0.023(3) 0.041(3) 0.030(3) -0.002(3) 0.010(2) -0.001(2) N2 0.019(3) 0.030(4) 0.025(3) 0.004(3) 0.008(3) -0.003(3) C59 0.016(4) 0.036(5) 0.021(4) -0.001(3) 0.004(3) -0.006(3) C60 0.019(4) 0.028(4) 0.024(4) 0.000(3) 0.005(3) -0.006(3) C61 0.019(4) 0.021(4) 0.027(4) 0.000(3) 0.009(3) -0.007(3) C62 0.023(4) 0.022(4) 0.023(4) -0.003(3) 0.006(3) -0.003(3) C63 0.029(4) 0.031(4) 0.025(4) -0.003(3) 0.014(3) -0.003(4) C64 0.019(4) 0.036(5) 0.028(4) -0.001(4) 0.010(3) -0.004(3) C65 0.021(4) 0.033(5) 0.025(4) -0.005(4) 0.003(3) -0.005(3) C66 0.019(4) 0.039(5) 0.025(4) 0.002(4) 0.008(3) 0.008(3) C67 0.024(4) 0.026(4) 0.021(4) -0.002(3) 0.010(3) 0.002(3) C68 0.019(4) 0.023(4) 0.021(4) -0.003(3) 0.006(3) 0.004(3) C69 0.026(4) 0.026(4) 0.014(3) -0.004(3) 0.008(3) 0.002(3) C70 0.031(4) 0.025(4) 0.023(4) 0.003(3) 0.004(3) 0.000(3) C71 0.027(4) 0.033(5) 0.028(4) 0.000(4) 0.005(3) 0.003(4) C72 0.016(4) 0.036(5) 0.030(4) -0.002(4) 0.005(3) 0.004(3) C73 0.029(4) 0.030(4) 0.020(4) -0.001(3) 0.007(3) 0.000(3) C74 0.028(4) 0.032(4) 0.027(4) 0.003(4) 0.014(3) 0.000(4) C75 0.021(4) 0.036(5) 0.027(4) -0.003(4) 0.008(3) 0.001(3) C76 0.028(4) 0.029(4) 0.029(4) -0.001(3) 0.014(4) -0.001(3) C77 0.046(5) 0.022(4) 0.038(5) -0.006(4) 0.023(4) -0.001(4) C78 0.040(5) 0.033(5) 0.029(4) -0.006(4) 0.016(4) -0.003(4) C79 0.037(5) 0.034(5) 0.026(4) -0.001(4) 0.015(4) 0.005(4) C80 0.019(4) 0.026(4) 0.025(4) -0.003(3) 0.009(3) -0.001(3) C81 0.041(5) 0.050(6) 0.019(4) 0.000(4) 0.013(4) -0.001(4) C82 0.034(5) 0.032(5) 0.034(5) 0.003(4) 0.007(4) 0.010(4) C83 0.026(4) 0.033(5) 0.030(4) 0.000(4) 0.000(3) -0.002(4) C84 0.031(5) 0.039(5) 0.033(5) -0.001(4) 0.012(4) -0.003(4) C85 0.035(5) 0.042(5) 0.028(4) 0.010(4) 0.003(4) 0.003(4) C86 0.025(4) 0.046(5) 0.036(5) 0.007(4) 0.008(4) 0.007(4) C87 0.033(4) 0.024(4) 0.027(4) -0.002(3) 0.007(4) 0.000(3) C88 0.038(5) 0.046(6) 0.020(4) -0.005(4) -0.001(4) 0.009(4) C89 0.033(4) 0.028(4) 0.023(4) 0.008(3) 0.011(3) 0.004(4) C90 0.023(4) 0.075(7) 0.040(5) -0.003(5) 0.012(4) -0.003(5) C91 0.022(4) 0.060(5) 0.008(3) 0.007(3) 0.004(3) 0.002(4) C92 0.034(5) 0.038(5) 0.035(5) 0.015(4) 0.009(4) 0.000(4) C93 0.027(4) 0.046(5) 0.026(4) -0.001(4) 0.003(3) -0.002(4) C94 0.035(5) 0.043(5) 0.044(5) 0.004(4) 0.026(4) 0.005(4) C95 0.028(4) 0.033(5) 0.027(4) 0.018(4) 0.005(3) 0.000(4) C96 0.030(5) 0.035(5) 0.044(5) 0.001(4) 0.011(4) -0.003(4) C97 0.020(4) 0.049(6) 0.037(5) 0.014(4) 0.010(4) 0.004(4) C98 0.033(4) 0.028(4) 0.028(4) -0.006(4) 0.016(4) -0.002(4) C99 0.030(5) 0.059(6) 0.039(5) 0.011(5) 0.020(4) -0.004(4) C100 0.028(4) 0.031(4) 0.023(4) -0.002(3) 0.009(3) 0.002(3) C101 0.026(5) 0.045(6) 0.053(6) 0.019(5) 0.004(4) 0.003(4) C102 0.034(5) 0.033(5) 0.036(5) 0.006(4) 0.017(4) 0.009(4) C103 0.079(8) 0.045(6) 0.057(7) 0.009(5) 0.025(6) 0.029(6) C104 0.040(6) 0.065(7) 0.056(7) 0.010(6) 0.011(5) 0.026(5) C105 0.079(8) 0.053(7) 0.042(6) 0.018(5) 0.030(6) 0.035(6) C106 0.055(6) 0.040(6) 0.050(6) 0.006(5) 0.025(5) 0.017(5) C107 0.061(8) 0.071(8) 0.062(7) 0.012(6) 0.021(6) 0.037(6) C108 0.070(8) 0.062(7) 0.034(5) 0.008(5) 0.006(5) 0.032(6) C109 0.044(5) 0.046(6) 0.049(6) 0.011(5) 0.026(5) 0.014(5) C110 0.096(10) 0.058(7) 0.068(8) 0.037(6) 0.045(7) 0.031(7) C111 0.031(5) 0.046(6) 0.043(5) -0.003(4) 0.015(4) 0.007(4) C112 0.060(7) 0.050(6) 0.047(6) -0.014(5) 0.014(5) -0.006(5) C113 0.055(6) 0.044(6) 0.049(6) -0.002(5) 0.038(5) 0.001(5) C114 0.030(5) 0.053(6) 0.060(6) 0.000(5) 0.030(5) 0.007(4) C115 0.019(4) 0.064(7) 0.042(5) 0.004(5) 0.012(4) -0.003(4) C116 0.028(5) 0.059(6) 0.035(5) -0.002(5) 0.009(4) 0.001(4) C201 0.135(14) 0.151(15) 0.128(13) 0.046(12) 0.044(11) -0.019(12) O202 0.105(7) 0.120(7) 0.132(7) 0.050(6) 0.058(6) 0.033(6) C203 0.124(9) 0.076(8) 0.105(9) -0.012(7) 0.013(7) 0.025(7) C204 0.112(9) 0.096(9) 0.165(11) -0.008(8) 0.074(8) 0.009(7) O205 0.158(9) 0.180(9) 0.127(8) 0.001(7) 0.061(7) 0.078(7) C206 0.096(11) 0.202(16) 0.127(13) -0.014(12) 0.069(10) 0.018(11) C301 0.197(18) 0.155(16) 0.187(17) 0.070(14) 0.047(14) 0.013(14) O302 0.44(3) 0.44(3) 0.45(3) -0.003(10) 0.194(14) 0.002(10) C303 0.245(18) 0.242(18) 0.249(18) 0.003(10) 0.110(11) -0.006(10) C304 0.39(3) 0.39(3) 0.39(3) 0.000(10) 0.169(16) 0.000(10) O305 0.45(3) 0.46(3) 0.46(3) 0.002(10) 0.197(14) -0.006(10) C306 0.48(5) 0.47(5) 0.49(5) -0.01(2) 0.20(3) 0.00(2) C401 0.25(2) 0.166(18) 0.21(2) -0.003(16) 0.049(15) 0.030(16) O402 0.107(7) 0.140(8) 0.143(8) 0.011(7) 0.043(6) 0.006(7) C403 0.180(14) 0.222(15) 0.228(15) 0.005(10) 0.103(10) 0.020(9) C404 0.075(8) 0.104(9) 0.123(9) -0.029(7) 0.037(7) 0.004(7) O405 0.172(10) 0.233(11) 0.197(11) -0.015(9) 0.088(8) 0.012(8) C406 0.188(16) 0.095(11) 0.194(16) -0.003(11) 0.122(13) -0.030(11) C501 0.200(18) 0.186(18) 0.180(17) -0.018(14) 0.077(13) -0.008(14) O502 0.194(11) 0.189(12) 0.189(11) 0.001(8) 0.090(8) 0.001(7) C503 0.202(11) 0.197(11) 0.198(11) 0.003(7) 0.090(7) 0.000(7) C504 0.215(11) 0.205(12) 0.203(11) 0.005(7) 0.094(7) 0.000(7) O505 0.224(12) 0.214(12) 0.212(12) 0.007(8) 0.097(8) 0.001(8) C506 0.212(18) 0.207(18) 0.205(18) 0.014(14) 0.096(14) 0.003(14) _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 O1 2.175(5) . ? U1 O3 2.188(5) . ? U1 O2 2.191(5) . ? U1 N1 2.558(6) . ? U1 O4 2.601(5) . ? U1 O5 2.653(5) . ? U1 S1 2.736(2) . ? S1 U2 2.713(2) . ? O1 C3 1.353(9) . ? O2 C10 1.356(9) . ? O3 C17 1.333(10) . ? O4 C55 1.427(10) . ? O4 C56 1.443(10) . ? O5 C58 1.434(10) . ? O5 C57 1.438(10) . ? N1 C15 1.495(10) . ? N1 C1 1.500(10) . ? N1 C8 1.513(10) . ? C1 C2 1.498(12) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.389(11) . ? C2 C3 1.404(10) . ? C3 C4 1.410(11) . ? C4 C5 1.400(11) . ? C4 C22 1.558(11) . ? C5 C6 1.388(12) . ? C5 H5A 0.9500 . ? C6 C7 1.383(12) . ? C6 C32 1.515(12) . ? C7 H7A 0.9500 . ? C8 C9 1.496(11) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.393(11) . ? C9 C10 1.422(10) . ? C10 C11 1.417(11) . ? C11 C12 1.388(10) . ? C11 C33 1.542(10) . ? C12 C13 1.402(10) . ? C12 H12A 0.9500 . ? C13 C14 1.386(11) . ? C13 C43 1.504(10) . ? C14 H14A 0.9500 . ? C15 C16 1.459(13) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C21 1.393(15) . ? C16 C17 1.419(12) . ? C17 C18 1.420(13) . ? C18 C19 1.421(15) . ? C18 C44 1.536(12) . ? C19 C20 1.377(17) . ? C19 H19A 0.9500 . ? C20 C21 1.376(17) . ? C20 C54 1.522(19) . ? C21 H21A 0.9500 . ? C22 C31 1.495(12) . ? C22 C26 1.525(13) . ? C22 C29 1.530(12) . ? C23 C30 1.489(16) . ? C23 C27 1.491(15) . ? C23 C26 1.521(12) . ? C23 H23A 1.0000 . ? C24 C28 1.512(17) . ? C24 C27 1.527(15) . ? C24 C31 1.560(13) . ? C24 H24A 1.0000 . ? C25 C30 1.477(16) . ? C25 C28 1.502(17) . ? C25 C29 1.560(13) . ? C25 H25A 1.0000 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C42 1.531(11) . ? C33 C37 1.532(11) . ? C33 C40 1.544(11) . ? C34 C41 1.517(12) . ? C34 C38 1.520(12) . ? C34 C37 1.529(11) . ? C34 H34A 1.0000 . ? C35 C38 1.526(12) . ? C35 C39 1.528(13) . ? C35 C42 1.538(11) . ? C35 H35A 1.0000 . ? C36 C39 1.509(14) . ? C36 C41 1.510(13) . ? C36 C40 1.549(11) . ? C36 H36A 1.0000 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C51 1.491(13) . ? C44 C53 1.522(14) . ? C44 C48 1.530(13) . ? C45 C52 1.473(14) . ? C45 C49 1.482(14) . ? C45 C48 1.594(14) . ? C45 H45A 1.0000 . ? C46 C49 1.509(14) . ? C46 C50 1.523(14) . ? C46 C53 1.563(15) . ? C46 H46A 1.0000 . ? C47 C50 1.499(15) . ? C47 C52 1.529(15) . ? C47 C51 1.575(14) . ? C47 H47A 1.0000 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 C57 1.473(13) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? U2 O7 2.161(5) . ? U2 O6 2.188(5) . ? U2 O8 2.190(5) . ? U2 N2 2.565(6) . ? U2 O10 2.605(5) . ? U2 O9 2.712(5) . ? O6 C61 1.343(9) . ? O7 C68 1.345(8) . ? O8 C75 1.375(9) . ? O9 C113 1.434(11) . ? O9 C114 1.436(10) . ? O10 C116 1.441(10) . ? O10 C115 1.448(10) . ? N2 C66 1.487(10) . ? N2 C59 1.498(10) . ? N2 C73 1.506(10) . ? C59 C60 1.502(11) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 C65 1.390(11) . ? C60 C61 1.411(10) . ? C61 C62 1.425(11) . ? C62 C63 1.401(11) . ? C62 C80 1.531(10) . ? C63 C64 1.392(11) . ? C63 H63A 0.9500 . ? C64 C65 1.375(11) . ? C64 C90 1.501(11) . ? C65 H65A 0.9500 . ? C66 C67 1.517(11) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C72 1.388(10) . ? C67 C68 1.402(10) . ? C68 C69 1.428(11) . ? C69 C70 1.398(10) . ? C69 C91 1.544(11) . ? C70 C71 1.379(11) . ? C70 H70A 0.9500 . ? C71 C72 1.381(12) . ? C71 C101 1.518(11) . ? C72 H72A 0.9500 . ? C73 C74 1.503(11) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C75 1.379(11) . ? C74 C79 1.382(11) . ? C75 C76 1.444(11) . ? C76 C77 1.386(11) . ? C76 C102 1.540(11) . ? C77 C78 1.405(12) . ? C77 H77A 0.9500 . ? C78 C79 1.366(12) . ? C78 C112 1.520(12) . ? C79 H79A 0.9500 . ? C80 C84 1.538(11) . ? C80 C87 1.540(11) . ? C80 C89 1.548(11) . ? C81 C88 1.516(13) . ? C81 C85 1.535(13) . ? C81 C84 1.542(11) . ? C81 H81A 1.0000 . ? C82 C89 1.518(11) . ? C82 C86 1.520(12) . ? C82 C85 1.529(12) . ? C82 H82A 1.0000 . ? C83 C88 1.519(12) . ? C83 C86 1.533(12) . ? C83 C87 1.555(11) . ? C83 H83A 1.0000 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 C95 1.510(11) . ? C91 C100 1.544(10) . ? C91 C98 1.563(12) . ? C92 C99 1.508(13) . ? C92 C95 1.531(12) . ? C92 C96 1.532(12) . ? C92 H92A 1.0000 . ? C93 C97 1.519(13) . ? C93 C96 1.527(12) . ? C93 C100 1.553(11) . ? C93 H93A 1.0000 . ? C94 C98 1.536(11) . ? C94 C99 1.538(12) . ? C94 C97 1.546(12) . ? C94 H94A 1.0000 . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? C101 H10C 0.9800 . ? C101 H10D 0.9800 . ? C101 H10E 0.9800 . ? C102 C109 1.531(12) . ? C102 C111 1.535(12) . ? C102 C106 1.537(13) . ? C103 C107 1.511(17) . ? C103 C106 1.532(14) . ? C103 C110 1.560(16) . ? C103 H10F 1.0000 . ? C104 C107 1.517(16) . ? C104 C108 1.525(15) . ? C104 C111 1.534(13) . ? C104 H10G 1.0000 . ? C105 C108 1.496(17) . ? C105 C110 1.512(15) . ? C105 C109 1.537(13) . ? C105 H10H 1.0000 . ? C106 H10I 0.9900 . ? C106 H10J 0.9900 . ? C107 H10K 0.9900 . ? C107 H10L 0.9900 . ? C108 H10M 0.9900 . ? C108 H10N 0.9900 . ? C109 H10O 0.9900 . ? C109 H10P 0.9900 . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C112 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? C113 H11J 0.9800 . ? C114 C115 1.486(13) . ? C114 H11K 0.9900 . ? C114 H11L 0.9900 . ? C115 H11M 0.9900 . ? C115 H11N 0.9900 . ? C116 H11O 0.9800 . ? C116 H11P 0.9800 . ? C116 H11Q 0.9800 . ? C201 O202 1.350(16) . ? C201 H20A 0.9800 . ? C201 H20B 0.9800 . ? C201 H20C 0.9800 . ? O202 C203 1.316(15) . ? C203 C204 1.467(19) . ? C203 H20D 0.9900 . ? C203 H20E 0.9900 . ? C204 O205 1.258(16) . ? C204 H20F 0.9900 . ? C204 H20G 0.9900 . ? O205 C206 1.409(17) . ? C206 H20H 0.9800 . ? C206 H20I 0.9800 . ? C206 H20J 0.9800 . ? C301 O302 1.33(2) . ? C301 H30C 0.9800 . ? C301 H30D 0.9800 . ? C301 H30E 0.9800 . ? O302 C303 1.33(6) . ? C303 C304 1.48(5) . ? C303 H30F 0.9900 . ? C303 H30G 0.9900 . ? C304 O305 1.22(6) . ? C304 H30H 0.9900 . ? C304 H30I 0.9900 . ? O305 C306 1.42(7) . ? C306 H30J 0.9800 . ? C306 H30K 0.9800 . ? C306 H30L 0.9800 . ? C401 O402 1.359(19) . ? C401 H40C 0.9800 . ? C401 H40D 0.9800 . ? C401 H40E 0.9800 . ? O402 C403 1.344(19) . ? C403 C404 1.54(2) . ? C403 H40F 0.9900 . ? C403 H40G 0.9900 . ? C404 O405 1.272(17) . ? C404 H40H 0.9900 . ? C404 H40I 0.9900 . ? O405 C406 1.409(18) . ? C406 H40J 0.9800 . ? C406 H40K 0.9800 . ? C406 H40L 0.9800 . ? C501 O502 1.32(2) . ? C501 H50C 0.9800 . ? C501 H50D 0.9800 . ? C501 H50E 0.9800 . ? O502 C503 1.33(2) . ? C503 C504 1.47(2) . ? C503 H50F 0.9900 . ? C503 H50G 0.9900 . ? C504 O505 1.23(2) . ? C504 H50H 0.9900 . ? C504 H50I 0.9900 . ? O505 C506 1.41(2) . ? C506 H50J 0.9800 . ? C506 H50K 0.9800 . ? C506 H50L 0.9800 . ? 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 U1 O3 85.1(2) . . ? O1 U1 O2 151.52(19) . . ? O3 U1 O2 82.8(2) . . ? O1 U1 N1 75.69(19) . . ? O3 U1 N1 77.0(2) . . ? O2 U1 N1 76.52(19) . . ? O1 U1 O4 75.22(18) . . ? O3 U1 O4 94.20(18) . . ? O2 U1 O4 131.25(18) . . ? N1 U1 O4 150.20(19) . . ? O1 U1 O5 134.19(18) . . ? O3 U1 O5 106.28(18) . . ? O2 U1 O5 74.13(18) . . ? N1 U1 O5 149.72(19) . . ? O4 U1 O5 60.03(17) . . ? O1 U1 S1 93.04(15) . . ? O3 U1 S1 165.65(14) . . ? O2 U1 S1 92.40(15) . . ? N1 U1 S1 88.73(15) . . ? O4 U1 S1 99.08(12) . . ? O5 U1 S1 85.22(13) . . ? U2 S1 U1 173.54(9) . . ? C3 O1 U1 143.2(5) . . ? C10 O2 U1 142.3(5) . . ? C17 O3 U1 137.3(5) . . ? C55 O4 C56 112.4(6) . . ? C55 O4 U1 113.7(5) . . ? C56 O4 U1 112.4(5) . . ? C58 O5 C57 112.0(7) . . ? C58 O5 U1 119.5(5) . . ? C57 O5 U1 122.4(5) . . ? C15 N1 C1 111.3(6) . . ? C15 N1 C8 109.8(6) . . ? C1 N1 C8 106.2(6) . . ? C15 N1 U1 116.4(4) . . ? C1 N1 U1 106.9(4) . . ? C8 N1 U1 105.7(4) . . ? C2 C1 N1 115.8(7) . . ? C2 C1 H1A 108.3 . . ? N1 C1 H1A 108.3 . . ? C2 C1 H1B 108.3 . . ? N1 C1 H1B 108.3 . . ? H1A C1 H1B 107.4 . . ? C7 C2 C3 120.4(8) . . ? C7 C2 C1 119.7(7) . . ? C3 C2 C1 119.9(7) . . ? O1 C3 C2 116.8(7) . . ? O1 C3 C4 123.0(7) . . ? C2 C3 C4 120.2(7) . . ? C5 C4 C3 116.6(7) . . ? C5 C4 C22 118.9(7) . . ? C3 C4 C22 124.5(7) . . ? C6 C5 C4 124.0(8) . . ? C6 C5 H5A 118.0 . . ? C4 C5 H5A 118.0 . . ? C7 C6 C5 117.8(8) . . ? C7 C6 C32 122.7(8) . . ? C5 C6 C32 119.5(8) . . ? C6 C7 C2 120.9(7) . . ? C6 C7 H7A 119.5 . . ? C2 C7 H7A 119.5 . . ? C9 C8 N1 115.3(6) . . ? C9 C8 H8A 108.5 . . ? N1 C8 H8A 108.5 . . ? C9 C8 H8B 108.5 . . ? N1 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C14 C9 C10 119.2(7) . . ? C14 C9 C8 120.1(7) . . ? C10 C9 C8 120.7(7) . . ? O2 C10 C11 123.7(6) . . ? O2 C10 C9 116.4(7) . . ? C11 C10 C9 119.9(7) . . ? C12 C11 C10 117.5(7) . . ? C12 C11 C33 120.8(7) . . ? C10 C11 C33 121.7(6) . . ? C11 C12 C13 124.0(7) . . ? C11 C12 H12A 118.0 . . ? C13 C12 H12A 118.0 . . ? C14 C13 C12 116.9(7) . . ? C14 C13 C43 121.3(7) . . ? C12 C13 C43 121.7(7) . . ? C13 C14 C9 122.4(7) . . ? C13 C14 H14A 118.8 . . ? C9 C14 H14A 118.8 . . ? C16 C15 N1 120.7(7) . . ? C16 C15 H15A 107.1 . . ? N1 C15 H15A 107.1 . . ? C16 C15 H15B 107.1 . . ? N1 C15 H15B 107.1 . . ? H15A C15 H15B 106.8 . . ? C21 C16 C17 119.4(9) . . ? C21 C16 C15 118.8(9) . . ? C17 C16 C15 120.9(8) . . ? O3 C17 C16 118.5(8) . . ? O3 C17 C18 122.7(8) . . ? C16 C17 C18 118.7(8) . . ? C17 C18 C19 118.2(9) . . ? C17 C18 C44 123.2(8) . . ? C19 C18 C44 118.5(9) . . ? C20 C19 C18 121.7(11) . . ? C20 C19 H19A 119.1 . . ? C18 C19 H19A 119.1 . . ? C21 C20 C19 118.7(12) . . ? C21 C20 C54 120.2(13) . . ? C19 C20 C54 120.8(13) . . ? C20 C21 C16 121.9(11) . . ? C20 C21 H21A 119.1 . . ? C16 C21 H21A 119.1 . . ? C31 C22 C26 108.4(9) . . ? C31 C22 C29 110.3(8) . . ? C26 C22 C29 107.5(8) . . ? C31 C22 C4 110.5(6) . . ? C26 C22 C4 112.1(7) . . ? C29 C22 C4 108.0(8) . . ? C30 C23 C27 109.8(9) . . ? C30 C23 C26 110.6(10) . . ? C27 C23 C26 109.6(9) . . ? C30 C23 H23A 108.9 . . ? C27 C23 H23A 108.9 . . ? C26 C23 H23A 108.9 . . ? C28 C24 C27 109.9(8) . . ? C28 C24 C31 108.7(9) . . ? C27 C24 C31 109.3(10) . . ? C28 C24 H24A 109.6 . . ? C27 C24 H24A 109.6 . . ? C31 C24 H24A 109.6 . . ? C30 C25 C28 109.5(9) . . ? C30 C25 C29 110.4(10) . . ? C28 C25 C29 108.3(10) . . ? C30 C25 H25A 109.5 . . ? C28 C25 H25A 109.5 . . ? C29 C25 H25A 109.5 . . ? C23 C26 C22 110.7(8) . . ? C23 C26 H26A 109.5 . . ? C22 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? C22 C26 H26B 109.5 . . ? H26A C26 H26B 108.1 . . ? C23 C27 C24 108.2(8) . . ? C23 C27 H27A 110.1 . . ? C24 C27 H27A 110.1 . . ? C23 C27 H27B 110.1 . . ? C24 C27 H27B 110.1 . . ? H27A C27 H27B 108.4 . . ? C25 C28 C24 109.9(9) . . ? C25 C28 H28A 109.7 . . ? C24 C28 H28A 109.7 . . ? C25 C28 H28B 109.7 . . ? C24 C28 H28B 109.7 . . ? H28A C28 H28B 108.2 . . ? C22 C29 C25 109.2(8) . . ? C22 C29 H29A 109.8 . . ? C25 C29 H29A 109.8 . . ? C22 C29 H29B 109.8 . . ? C25 C29 H29B 109.8 . . ? H29A C29 H29B 108.3 . . ? C25 C30 C23 110.3(8) . . ? C25 C30 H30A 109.6 . . ? C23 C30 H30A 109.6 . . ? C25 C30 H30B 109.6 . . ? C23 C30 H30B 109.6 . . ? H30A C30 H30B 108.1 . . ? C22 C31 C24 109.7(7) . . ? C22 C31 H31A 109.7 . . ? C24 C31 H31A 109.7 . . ? C22 C31 H31B 109.7 . . ? C24 C31 H31B 109.7 . . ? H31A C31 H31B 108.2 . . ? C6 C32 H32A 109.5 . . ? C6 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C6 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C42 C33 C37 110.2(6) . . ? C42 C33 C11 110.9(6) . . ? C37 C33 C11 108.7(6) . . ? C42 C33 C40 107.2(7) . . ? C37 C33 C40 107.4(7) . . ? C11 C33 C40 112.4(6) . . ? C41 C34 C38 110.2(7) . . ? C41 C34 C37 109.3(7) . . ? C38 C34 C37 109.7(7) . . ? C41 C34 H34A 109.2 . . ? C38 C34 H34A 109.2 . . ? C37 C34 H34A 109.2 . . ? C38 C35 C39 109.1(7) . . ? C38 C35 C42 109.2(7) . . ? C39 C35 C42 109.6(7) . . ? C38 C35 H35A 109.6 . . ? C39 C35 H35A 109.6 . . ? C42 C35 H35A 109.6 . . ? C39 C36 C41 109.5(8) . . ? C39 C36 C40 109.7(8) . . ? C41 C36 C40 109.7(7) . . ? C39 C36 H36A 109.3 . . ? C41 C36 H36A 109.3 . . ? C40 C36 H36A 109.3 . . ? C34 C37 C33 110.5(6) . . ? C34 C37 H37A 109.6 . . ? C33 C37 H37A 109.6 . . ? C34 C37 H37B 109.6 . . ? C33 C37 H37B 109.6 . . ? H37A C37 H37B 108.1 . . ? C34 C38 C35 109.4(7) . . ? C34 C38 H38A 109.8 . . ? C35 C38 H38A 109.8 . . ? C34 C38 H38B 109.8 . . ? C35 C38 H38B 109.8 . . ? H38A C38 H38B 108.3 . . ? C36 C39 C35 109.6(7) . . ? C36 C39 H39A 109.8 . . ? C35 C39 H39A 109.8 . . ? C36 C39 H39B 109.8 . . ? C35 C39 H39B 109.8 . . ? H39A C39 H39B 108.2 . . ? C33 C40 C36 110.2(7) . . ? C33 C40 H40A 109.6 . . ? C36 C40 H40A 109.6 . . ? C33 C40 H40B 109.6 . . ? C36 C40 H40B 109.6 . . ? H40A C40 H40B 108.1 . . ? C36 C41 C34 109.3(7) . . ? C36 C41 H41A 109.8 . . ? C34 C41 H41A 109.8 . . ? C36 C41 H41B 109.8 . . ? C34 C41 H41B 109.8 . . ? H41A C41 H41B 108.3 . . ? C33 C42 C35 110.6(7) . . ? C33 C42 H42A 109.5 . . ? C35 C42 H42A 109.5 . . ? C33 C42 H42B 109.5 . . ? C35 C42 H42B 109.5 . . ? H42A C42 H42B 108.1 . . ? C13 C43 H43A 109.5 . . ? C13 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C13 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C51 C44 C53 110.6(8) . . ? C51 C44 C48 107.2(8) . . ? C53 C44 C48 106.7(8) . . ? C51 C44 C18 112.2(8) . . ? C53 C44 C18 108.3(8) . . ? C48 C44 C18 111.8(8) . . ? C52 C45 C49 110.7(9) . . ? C52 C45 C48 106.7(8) . . ? C49 C45 C48 107.3(9) . . ? C52 C45 H45A 110.7 . . ? C49 C45 H45A 110.7 . . ? C48 C45 H45A 110.7 . . ? C49 C46 C50 109.5(9) . . ? C49 C46 C53 106.5(9) . . ? C50 C46 C53 107.5(8) . . ? C49 C46 H46A 111.1 . . ? C50 C46 H46A 111.1 . . ? C53 C46 H46A 111.1 . . ? C50 C47 C52 110.2(8) . . ? C50 C47 C51 107.0(8) . . ? C52 C47 C51 105.5(9) . . ? C50 C47 H47A 111.3 . . ? C52 C47 H47A 111.3 . . ? C51 C47 H47A 111.3 . . ? C44 C48 C45 111.0(8) . . ? C44 C48 H48A 109.4 . . ? C45 C48 H48A 109.4 . . ? C44 C48 H48B 109.4 . . ? C45 C48 H48B 109.4 . . ? H48A C48 H48B 108.0 . . ? C45 C49 C46 113.3(9) . . ? C45 C49 H49A 108.9 . . ? C46 C49 H49A 108.9 . . ? C45 C49 H49B 108.9 . . ? C46 C49 H49B 108.9 . . ? H49A C49 H49B 107.7 . . ? C47 C50 C46 112.4(8) . . ? C47 C50 H50A 109.1 . . ? C46 C50 H50A 109.1 . . ? C47 C50 H50B 109.1 . . ? C46 C50 H50B 109.1 . . ? H50A C50 H50B 107.9 . . ? C44 C51 C47 112.7(8) . . ? C44 C51 H51A 109.0 . . ? C47 C51 H51A 109.0 . . ? C44 C51 H51B 109.0 . . ? C47 C51 H51B 109.0 . . ? H51A C51 H51B 107.8 . . ? C45 C52 C47 113.0(9) . . ? C45 C52 H52A 109.0 . . ? C47 C52 H52A 109.0 . . ? C45 C52 H52B 109.0 . . ? C47 C52 H52B 109.0 . . ? H52A C52 H52B 107.8 . . ? C44 C53 C46 111.8(8) . . ? C44 C53 H53A 109.3 . . ? C46 C53 H53A 109.3 . . ? C44 C53 H53B 109.3 . . ? C46 C53 H53B 109.3 . . ? H53A C53 H53B 107.9 . . ? C20 C54 H54A 109.5 . . ? C20 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C20 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O4 C55 H55A 109.5 . . ? O4 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? O4 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? O4 C56 C57 110.5(7) . . ? O4 C56 H56A 109.6 . . ? C57 C56 H56A 109.6 . . ? O4 C56 H56B 109.6 . . ? C57 C56 H56B 109.6 . . ? H56A C56 H56B 108.1 . . ? O5 C57 C56 107.4(7) . . ? O5 C57 H57A 110.2 . . ? C56 C57 H57A 110.2 . . ? O5 C57 H57B 110.2 . . ? C56 C57 H57B 110.2 . . ? H57A C57 H57B 108.5 . . ? O5 C58 H58A 109.5 . . ? O5 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? O5 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? O7 U2 O6 144.94(18) . . ? O7 U2 O8 102.4(2) . . ? O6 U2 O8 83.5(2) . . ? O7 U2 N2 71.52(19) . . ? O6 U2 N2 78.26(19) . . ? O8 U2 N2 70.8(2) . . ? O7 U2 O10 115.07(18) . . ? O6 U2 O10 97.08(18) . . ? O8 U2 O10 101.34(18) . . ? N2 U2 O10 171.12(19) . . ? O7 U2 O9 72.58(18) . . ? O6 U2 O9 139.55(18) . . ? O8 U2 O9 69.73(18) . . ? N2 U2 O9 117.90(19) . . ? O10 U2 O9 61.12(17) . . ? O7 U2 S1 82.11(14) . . ? O6 U2 S1 86.18(15) . . ? O8 U2 S1 167.44(14) . . ? N2 U2 S1 100.11(15) . . ? O10 U2 S1 87.01(13) . . ? O9 U2 S1 122.79(13) . . ? C61 O6 U2 136.0(5) . . ? C68 O7 U2 143.1(5) . . ? C75 O8 U2 146.7(5) . . ? C113 O9 C114 113.2(7) . . ? C113 O9 U2 119.2(5) . . ? C114 O9 U2 118.0(5) . . ? C116 O10 C115 109.8(6) . . ? C116 O10 U2 121.8(5) . . ? C115 O10 U2 118.9(5) . . ? C66 N2 C59 109.7(6) . . ? C66 N2 C73 108.7(6) . . ? C59 N2 C73 108.8(6) . . ? C66 N2 U2 107.6(4) . . ? C59 N2 U2 111.9(4) . . ? C73 N2 U2 110.2(4) . . ? N2 C59 C60 117.4(6) . . ? N2 C59 H59A 107.9 . . ? C60 C59 H59A 107.9 . . ? N2 C59 H59B 107.9 . . ? C60 C59 H59B 107.9 . . ? H59A C59 H59B 107.2 . . ? C65 C60 C61 120.1(7) . . ? C65 C60 C59 119.5(6) . . ? C61 C60 C59 119.8(7) . . ? O6 C61 C60 117.9(7) . . ? O6 C61 C62 122.9(6) . . ? C60 C61 C62 119.1(7) . . ? C63 C62 C61 117.0(7) . . ? C63 C62 C80 120.3(7) . . ? C61 C62 C80 122.6(7) . . ? C64 C63 C62 124.0(7) . . ? C64 C63 H63A 118.0 . . ? C62 C63 H63A 118.0 . . ? C65 C64 C63 117.2(7) . . ? C65 C64 C90 122.5(7) . . ? C63 C64 C90 120.4(7) . . ? C64 C65 C60 122.1(7) . . ? C64 C65 H65A 118.9 . . ? C60 C65 H65A 118.9 . . ? N2 C66 C67 115.7(6) . . ? N2 C66 H66A 108.4 . . ? C67 C66 H66A 108.4 . . ? N2 C66 H66B 108.4 . . ? C67 C66 H66B 108.4 . . ? H66A C66 H66B 107.4 . . ? C72 C67 C68 120.4(7) . . ? C72 C67 C66 117.3(7) . . ? C68 C67 C66 122.2(7) . . ? O7 C68 C67 118.9(7) . . ? O7 C68 C69 121.6(6) . . ? C67 C68 C69 119.6(7) . . ? C70 C69 C68 116.8(7) . . ? C70 C69 C91 120.3(7) . . ? C68 C69 C91 122.9(7) . . ? C71 C70 C69 123.6(8) . . ? C71 C70 H70A 118.2 . . ? C69 C70 H70A 118.2 . . ? C70 C71 C72 118.4(7) . . ? C70 C71 C101 120.5(8) . . ? C72 C71 C101 121.1(8) . . ? C71 C72 C67 121.0(7) . . ? C71 C72 H72A 119.5 . . ? C67 C72 H72A 119.5 . . ? C74 C73 N2 114.9(6) . . ? C74 C73 H73A 108.5 . . ? N2 C73 H73A 108.5 . . ? C74 C73 H73B 108.5 . . ? N2 C73 H73B 108.5 . . ? H73A C73 H73B 107.5 . . ? C75 C74 C79 119.9(8) . . ? C75 C74 C73 119.8(7) . . ? C79 C74 C73 120.2(7) . . ? O8 C75 C74 119.3(7) . . ? O8 C75 C76 120.0(7) . . ? C74 C75 C76 120.7(7) . . ? C77 C76 C75 115.4(7) . . ? C77 C76 C102 122.4(7) . . ? C75 C76 C102 122.1(7) . . ? C76 C77 C78 124.4(8) . . ? C76 C77 H77A 117.8 . . ? C78 C77 H77A 117.8 . . ? C79 C78 C77 116.8(8) . . ? C79 C78 C112 121.4(8) . . ? C77 C78 C112 121.8(8) . . ? C78 C79 C74 122.5(8) . . ? C78 C79 H79A 118.7 . . ? C74 C79 H79A 118.7 . . ? C62 C80 C84 112.3(6) . . ? C62 C80 C87 110.0(6) . . ? C84 C80 C87 107.9(6) . . ? C62 C80 C89 110.2(6) . . ? C84 C80 C89 107.1(6) . . ? C87 C80 C89 109.2(6) . . ? C88 C81 C85 110.0(7) . . ? C88 C81 C84 110.4(7) . . ? C85 C81 C84 109.6(7) . . ? C88 C81 H81A 109.0 . . ? C85 C81 H81A 109.0 . . ? C84 C81 H81A 109.0 . . ? C89 C82 C86 109.8(7) . . ? C89 C82 C85 110.4(7) . . ? C86 C82 C85 108.8(7) . . ? C89 C82 H82A 109.3 . . ? C86 C82 H82A 109.3 . . ? C85 C82 H82A 109.3 . . ? C88 C83 C86 108.9(7) . . ? C88 C83 C87 109.1(7) . . ? C86 C83 C87 110.3(7) . . ? C88 C83 H83A 109.5 . . ? C86 C83 H83A 109.5 . . ? C87 C83 H83A 109.5 . . ? C80 C84 C81 110.5(7) . . ? C80 C84 H84A 109.6 . . ? C81 C84 H84A 109.6 . . ? C80 C84 H84B 109.6 . . ? C81 C84 H84B 109.6 . . ? H84A C84 H84B 108.1 . . ? C82 C85 C81 108.1(7) . . ? C82 C85 H85A 110.1 . . ? C81 C85 H85A 110.1 . . ? C82 C85 H85B 110.1 . . ? C81 C85 H85B 110.1 . . ? H85A C85 H85B 108.4 . . ? C82 C86 C83 109.8(7) . . ? C82 C86 H86A 109.7 . . ? C83 C86 H86A 109.7 . . ? C82 C86 H86B 109.7 . . ? C83 C86 H86B 109.7 . . ? H86A C86 H86B 108.2 . . ? C80 C87 C83 109.9(7) . . ? C80 C87 H87A 109.7 . . ? C83 C87 H87A 109.7 . . ? C80 C87 H87B 109.7 . . ? C83 C87 H87B 109.7 . . ? H87A C87 H87B 108.2 . . ? C81 C88 C83 109.2(7) . . ? C81 C88 H88A 109.8 . . ? C83 C88 H88A 109.8 . . ? C81 C88 H88B 109.8 . . ? C83 C88 H88B 109.8 . . ? H88A C88 H88B 108.3 . . ? C82 C89 C80 111.3(7) . . ? C82 C89 H89A 109.4 . . ? C80 C89 H89A 109.4 . . ? C82 C89 H89B 109.4 . . ? C80 C89 H89B 109.4 . . ? H89A C89 H89B 108.0 . . ? C64 C90 H90A 109.5 . . ? C64 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C64 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? C95 C91 C69 113.2(6) . . ? C95 C91 C100 109.7(7) . . ? C69 C91 C100 109.7(6) . . ? C95 C91 C98 106.8(7) . . ? C69 C91 C98 109.6(7) . . ? C100 C91 C98 107.5(6) . . ? C99 C92 C95 110.1(7) . . ? C99 C92 C96 110.1(7) . . ? C95 C92 C96 109.4(7) . . ? C99 C92 H92A 109.1 . . ? C95 C92 H92A 109.1 . . ? C96 C92 H92A 109.1 . . ? C97 C93 C96 110.1(7) . . ? C97 C93 C100 108.7(7) . . ? C96 C93 C100 109.5(7) . . ? C97 C93 H93A 109.5 . . ? C96 C93 H93A 109.5 . . ? C100 C93 H93A 109.5 . . ? C98 C94 C99 109.8(7) . . ? C98 C94 C97 109.0(7) . . ? C99 C94 C97 108.7(8) . . ? C98 C94 H94A 109.7 . . ? C99 C94 H94A 109.7 . . ? C97 C94 H94A 109.8 . . ? C91 C95 C92 111.8(7) . . ? C91 C95 H95A 109.3 . . ? C92 C95 H95A 109.3 . . ? C91 C95 H95B 109.3 . . ? C92 C95 H95B 109.3 . . ? H95A C95 H95B 107.9 . . ? C93 C96 C92 109.1(7) . . ? C93 C96 H96A 109.9 . . ? C92 C96 H96A 109.9 . . ? C93 C96 H96B 109.9 . . ? C92 C96 H96B 109.9 . . ? H96A C96 H96B 108.3 . . ? C93 C97 C94 109.9(7) . . ? C93 C97 H97A 109.7 . . ? C94 C97 H97A 109.7 . . ? C93 C97 H97B 109.7 . . ? C94 C97 H97B 109.7 . . ? H97A C97 H97B 108.2 . . ? C94 C98 C91 110.7(7) . . ? C94 C98 H98A 109.5 . . ? C91 C98 H98A 109.5 . . ? C94 C98 H98B 109.5 . . ? C91 C98 H98B 109.5 . . ? H98A C98 H98B 108.1 . . ? C92 C99 C94 109.1(7) . . ? C92 C99 H99A 109.9 . . ? C94 C99 H99A 109.9 . . ? C92 C99 H99B 109.9 . . ? C94 C99 H99B 109.9 . . ? H99A C99 H99B 108.3 . . ? C91 C100 C93 110.3(7) . . ? C91 C100 H10A 109.6 . . ? C93 C100 H10A 109.6 . . ? C91 C100 H10B 109.6 . . ? C93 C100 H10B 109.6 . . ? H10A C100 H10B 108.1 . . ? C71 C101 H10C 109.5 . . ? C71 C101 H10D 109.5 . . ? H10C C101 H10D 109.5 . . ? C71 C101 H10E 109.5 . . ? H10C C101 H10E 109.5 . . ? H10D C101 H10E 109.5 . . ? C109 C102 C111 109.5(8) . . ? C109 C102 C106 108.1(8) . . ? C111 C102 C106 107.5(7) . . ? C109 C102 C76 108.0(7) . . ? C111 C102 C76 112.2(7) . . ? C106 C102 C76 111.5(7) . . ? C107 C103 C106 110.4(10) . . ? C107 C103 C110 109.3(10) . . ? C106 C103 C110 109.1(9) . . ? C107 C103 H10F 109.3 . . ? C106 C103 H10F 109.3 . . ? C110 C103 H10F 109.3 . . ? C107 C104 C108 109.7(10) . . ? C107 C104 C111 108.7(9) . . ? C108 C104 C111 109.9(8) . . ? C107 C104 H10G 109.5 . . ? C108 C104 H10G 109.5 . . ? C111 C104 H10G 109.5 . . ? C108 C105 C110 109.8(10) . . ? C108 C105 C109 109.0(9) . . ? C110 C105 C109 110.0(10) . . ? C108 C105 H10H 109.3 . . ? C110 C105 H10H 109.3 . . ? C109 C105 H10H 109.3 . . ? C103 C106 C102 110.3(8) . . ? C103 C106 H10I 109.6 . . ? C102 C106 H10I 109.6 . . ? C103 C106 H10J 109.6 . . ? C102 C106 H10J 109.6 . . ? H10I C106 H10J 108.1 . . ? C103 C107 C104 109.2(9) . . ? C103 C107 H10K 109.8 . . ? C104 C107 H10K 109.8 . . ? C103 C107 H10L 109.8 . . ? C104 C107 H10L 109.8 . . ? H10K C107 H10L 108.3 . . ? C105 C108 C104 110.5(9) . . ? C105 C108 H10M 109.6 . . ? C104 C108 H10M 109.6 . . ? C105 C108 H10N 109.6 . . ? C104 C108 H10N 109.6 . . ? H10M C108 H10N 108.1 . . ? C102 C109 C105 110.7(8) . . ? C102 C109 H10O 109.5 . . ? C105 C109 H10O 109.5 . . ? C102 C109 H10P 109.5 . . ? C105 C109 H10P 109.5 . . ? H10O C109 H10P 108.1 . . ? C105 C110 C103 108.4(9) . . ? C105 C110 H11A 110.0 . . ? C103 C110 H11A 110.0 . . ? C105 C110 H11B 110.0 . . ? C103 C110 H11B 110.0 . . ? H11A C110 H11B 108.4 . . ? C104 C111 C102 110.1(8) . . ? C104 C111 H11C 109.6 . . ? C102 C111 H11C 109.6 . . ? C104 C111 H11D 109.6 . . ? C102 C111 H11D 109.6 . . ? H11C C111 H11D 108.1 . . ? C78 C112 H11E 109.5 . . ? C78 C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C78 C112 H11G 109.5 . . ? H11E C112 H11G 109.5 . . ? H11F C112 H11G 109.5 . . ? O9 C113 H11H 109.5 . . ? O9 C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? O9 C113 H11J 109.5 . . ? H11H C113 H11J 109.5 . . ? H11I C113 H11J 109.5 . . ? O9 C114 C115 107.4(7) . . ? O9 C114 H11K 110.2 . . ? C115 C114 H11K 110.2 . . ? O9 C114 H11L 110.2 . . ? C115 C114 H11L 110.2 . . ? H11K C114 H11L 108.5 . . ? O10 C115 C114 109.0(7) . . ? O10 C115 H11M 109.9 . . ? C114 C115 H11M 109.9 . . ? O10 C115 H11N 109.9 . . ? C114 C115 H11N 109.9 . . ? H11M C115 H11N 108.3 . . ? O10 C116 H11O 109.5 . . ? O10 C116 H11P 109.5 . . ? H11O C116 H11P 109.5 . . ? O10 C116 H11Q 109.5 . . ? H11O C116 H11Q 109.5 . . ? H11P C116 H11Q 109.5 . . ? O202 C201 H20A 109.5 . . ? O202 C201 H20B 109.5 . . ? H20A C201 H20B 109.5 . . ? O202 C201 H20C 109.5 . . ? H20A C201 H20C 109.5 . . ? H20B C201 H20C 109.5 . . ? C203 O202 C201 115.2(14) . . ? O202 C203 C204 118.9(14) . . ? O202 C203 H20D 107.6 . . ? C204 C203 H20D 107.6 . . ? O202 C203 H20E 107.6 . . ? C204 C203 H20E 107.6 . . ? H20D C203 H20E 107.0 . . ? O205 C204 C203 125.2(15) . . ? O205 C204 H20F 106.0 . . ? C203 C204 H20F 106.0 . . ? O205 C204 H20G 106.0 . . ? C203 C204 H20G 106.0 . . ? H20F C204 H20G 106.3 . . ? C204 O205 C206 121.5(15) . . ? O205 C206 H20H 109.5 . . ? O205 C206 H20I 109.5 . . ? H20H C206 H20I 109.5 . . ? O205 C206 H20J 109.5 . . ? H20H C206 H20J 109.5 . . ? H20I C206 H20J 109.5 . . ? O302 C301 H30C 109.5 . . ? O302 C301 H30D 109.5 . . ? H30C C301 H30D 109.5 . . ? O302 C301 H30E 109.5 . . ? H30C C301 H30E 109.5 . . ? H30D C301 H30E 109.5 . . ? C303 O302 C301 111(3) . . ? O302 C303 C304 118(2) . . ? O302 C303 H30F 107.7 . . ? C304 C303 H30F 107.7 . . ? O302 C303 H30G 107.7 . . ? C304 C303 H30G 107.7 . . ? H30F C303 H30G 107.1 . . ? O305 C304 C303 147(4) . . ? O305 C304 H30H 100.0 . . ? C303 C304 H30H 100.0 . . ? O305 C304 H30I 100.0 . . ? C303 C304 H30I 100.0 . . ? H30H C304 H30I 104.2 . . ? C304 O305 C306 123(4) . . ? O305 C306 H30J 109.5 . . ? O305 C306 H30K 109.5 . . ? H30J C306 H30K 109.5 . . ? O305 C306 H30L 109.5 . . ? H30J C306 H30L 109.5 . . ? H30K C306 H30L 109.5 . . ? O402 C401 H40C 109.5 . . ? O402 C401 H40D 109.5 . . ? H40C C401 H40D 109.5 . . ? O402 C401 H40E 109.5 . . ? H40C C401 H40E 109.5 . . ? H40D C401 H40E 109.5 . . ? C403 O402 C401 103.7(17) . . ? O402 C403 C404 107.8(17) . . ? O402 C403 H40F 110.2 . . ? C404 C403 H40F 110.2 . . ? O402 C403 H40G 110.2 . . ? C404 C403 H40G 110.2 . . ? H40F C403 H40G 108.5 . . ? O405 C404 C403 116.1(17) . . ? O405 C404 H40H 108.3 . . ? C403 C404 H40H 108.3 . . ? O405 C404 H40I 108.3 . . ? C403 C404 H40I 108.3 . . ? H40H C404 H40I 107.4 . . ? C404 O405 C406 121.5(19) . . ? O405 C406 H40J 109.5 . . ? O405 C406 H40K 109.5 . . ? H40J C406 H40K 109.5 . . ? O405 C406 H40L 109.5 . . ? H40J C406 H40L 109.5 . . ? H40K C406 H40L 109.5 . . ? O502 C501 H50C 109.5 . . ? O502 C501 H50D 109.5 . . ? H50C C501 H50D 109.5 . . ? O502 C501 H50E 109.5 . . ? H50C C501 H50E 109.5 . . ? H50D C501 H50E 109.5 . . ? C501 O502 C503 110(3) . . ? O502 C503 C504 122(3) . . ? O502 C503 H50F 106.9 . . ? C504 C503 H50F 106.9 . . ? O502 C503 H50G 106.9 . . ? C504 C503 H50G 106.9 . . ? H50F C503 H50G 106.7 . . ? O505 C504 C503 165(5) . . ? O505 C504 H50H 94.6 . . ? C503 C504 H50H 94.6 . . ? O505 C504 H50I 94.6 . . ? C503 C504 H50I 94.6 . . ? H50H C504 H50I 103.2 . . ? C504 O505 C506 115(3) . . ? O505 C506 H50J 109.5 . . ? O505 C506 H50K 109.5 . . ? H50J C506 H50K 109.5 . . ? O505 C506 H50L 109.5 . . ? H50J C506 H50L 109.5 . . ? H50K C506 H50L 109.5 . . ? 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 O3 U1 O1 C3 64.7(8) . . . . ? O2 U1 O1 C3 -0.4(11) . . . . ? N1 U1 O1 C3 -13.2(8) . . . . ? O4 U1 O1 C3 160.3(8) . . . . ? O5 U1 O1 C3 172.6(7) . . . . ? S1 U1 O1 C3 -101.1(8) . . . . ? O1 U1 O2 C10 -2.1(10) . . . . ? O3 U1 O2 C10 -67.7(8) . . . . ? N1 U1 O2 C10 10.6(8) . . . . ? O4 U1 O2 C10 -157.0(7) . . . . ? O5 U1 O2 C10 -176.9(8) . . . . ? S1 U1 O2 C10 98.8(8) . . . . ? O1 U1 O3 C17 -36.3(8) . . . . ? O2 U1 O3 C17 117.8(8) . . . . ? N1 U1 O3 C17 40.1(8) . . . . ? O4 U1 O3 C17 -111.1(8) . . . . ? O5 U1 O3 C17 -171.1(8) . . . . ? S1 U1 O3 C17 46.7(12) . . . . ? O1 U1 O4 C55 77.7(5) . . . . ? O3 U1 O4 C55 161.4(5) . . . . ? O2 U1 O4 C55 -114.4(5) . . . . ? N1 U1 O4 C55 90.4(6) . . . . ? O5 U1 O4 C55 -92.2(5) . . . . ? S1 U1 O4 C55 -13.1(5) . . . . ? O1 U1 O4 C56 -153.1(5) . . . . ? O3 U1 O4 C56 -69.4(5) . . . . ? O2 U1 O4 C56 14.8(6) . . . . ? N1 U1 O4 C56 -140.4(5) . . . . ? O5 U1 O4 C56 37.0(5) . . . . ? S1 U1 O4 C56 116.1(5) . . . . ? O1 U1 O5 C58 123.4(6) . . . . ? O3 U1 O5 C58 -137.4(6) . . . . ? O2 U1 O5 C58 -60.1(6) . . . . ? N1 U1 O5 C58 -45.4(7) . . . . ? O4 U1 O5 C58 137.2(6) . . . . ? S1 U1 O5 C58 33.8(5) . . . . ? O1 U1 O5 C57 -26.9(7) . . . . ? O3 U1 O5 C57 72.2(6) . . . . ? O2 U1 O5 C57 149.6(6) . . . . ? N1 U1 O5 C57 164.3(6) . . . . ? O4 U1 O5 C57 -13.2(5) . . . . ? S1 U1 O5 C57 -116.5(6) . . . . ? O1 U1 N1 C15 89.2(5) . . . . ? O3 U1 N1 C15 1.0(5) . . . . ? O2 U1 N1 C15 -84.6(5) . . . . ? O4 U1 N1 C15 76.4(7) . . . . ? O5 U1 N1 C15 -99.1(6) . . . . ? S1 U1 N1 C15 -177.4(5) . . . . ? O1 U1 N1 C1 -35.9(5) . . . . ? O3 U1 N1 C1 -124.0(5) . . . . ? O2 U1 N1 C1 150.4(5) . . . . ? O4 U1 N1 C1 -48.6(7) . . . . ? O5 U1 N1 C1 135.9(5) . . . . ? S1 U1 N1 C1 57.6(5) . . . . ? O1 U1 N1 C8 -148.7(5) . . . . ? O3 U1 N1 C8 123.1(5) . . . . ? O2 U1 N1 C8 37.5(4) . . . . ? O4 U1 N1 C8 -161.5(4) . . . . ? O5 U1 N1 C8 23.0(7) . . . . ? S1 U1 N1 C8 -55.3(4) . . . . ? C15 N1 C1 C2 -53.3(9) . . . . ? C8 N1 C1 C2 -172.8(6) . . . . ? U1 N1 C1 C2 74.7(7) . . . . ? N1 C1 C2 C7 122.4(8) . . . . ? N1 C1 C2 C3 -60.1(10) . . . . ? U1 O1 C3 C2 33.4(12) . . . . ? U1 O1 C3 C4 -147.3(6) . . . . ? C7 C2 C3 O1 179.2(7) . . . . ? C1 C2 C3 O1 1.8(11) . . . . ? C7 C2 C3 C4 0.0(12) . . . . ? C1 C2 C3 C4 -177.5(7) . . . . ? O1 C3 C4 C5 -178.3(7) . . . . ? C2 C3 C4 C5 0.9(12) . . . . ? O1 C3 C4 C22 0.8(12) . . . . ? C2 C3 C4 C22 180.0(7) . . . . ? C3 C4 C5 C6 -1.9(13) . . . . ? C22 C4 C5 C6 179.0(8) . . . . ? C4 C5 C6 C7 1.8(14) . . . . ? C4 C5 C6 C32 -179.0(10) . . . . ? C5 C6 C7 C2 -0.7(13) . . . . ? C32 C6 C7 C2 -179.9(10) . . . . ? C3 C2 C7 C6 -0.1(13) . . . . ? C1 C2 C7 C6 177.4(8) . . . . ? C15 N1 C8 C9 50.3(8) . . . . ? C1 N1 C8 C9 170.8(6) . . . . ? U1 N1 C8 C9 -75.9(7) . . . . ? N1 C8 C9 C14 -122.5(8) . . . . ? N1 C8 C9 C10 60.5(10) . . . . ? U1 O2 C10 C11 147.6(6) . . . . ? U1 O2 C10 C9 -31.7(12) . . . . ? C14 C9 C10 O2 -178.4(7) . . . . ? C8 C9 C10 O2 -1.4(11) . . . . ? C14 C9 C10 C11 2.2(12) . . . . ? C8 C9 C10 C11 179.3(7) . . . . ? O2 C10 C11 C12 176.8(7) . . . . ? C9 C10 C11 C12 -3.9(11) . . . . ? O2 C10 C11 C33 -0.7(12) . . . . ? C9 C10 C11 C33 178.5(7) . . . . ? C10 C11 C12 C13 2.4(12) . . . . ? C33 C11 C12 C13 180.0(7) . . . . ? C11 C12 C13 C14 0.9(12) . . . . ? C11 C12 C13 C43 -179.0(7) . . . . ? C12 C13 C14 C9 -2.7(12) . . . . ? C43 C13 C14 C9 177.2(8) . . . . ? C10 C9 C14 C13 1.2(12) . . . . ? C8 C9 C14 C13 -175.9(8) . . . . ? C1 N1 C15 C16 81.7(9) . . . . ? C8 N1 C15 C16 -161.0(8) . . . . ? U1 N1 C15 C16 -41.0(10) . . . . ? N1 C15 C16 C21 -130.6(10) . . . . ? N1 C15 C16 C17 60.5(13) . . . . ? U1 O3 C17 C16 -36.8(14) . . . . ? U1 O3 C17 C18 140.4(8) . . . . ? C21 C16 C17 O3 169.3(10) . . . . ? C15 C16 C17 O3 -21.9(14) . . . . ? C21 C16 C17 C18 -8.0(16) . . . . ? C15 C16 C17 C18 160.8(9) . . . . ? O3 C17 C18 C19 -169.4(10) . . . . ? C16 C17 C18 C19 7.8(16) . . . . ? O3 C17 C18 C44 13.0(16) . . . . ? C16 C17 C18 C44 -169.8(9) . . . . ? C17 C18 C19 C20 1(2) . . . . ? C44 C18 C19 C20 179.1(13) . . . . ? C18 C19 C20 C21 -10(2) . . . . ? C18 C19 C20 C54 176.8(15) . . . . ? C19 C20 C21 C16 10(2) . . . . ? C54 C20 C21 C16 -176.8(15) . . . . ? C17 C16 C21 C20 -1(2) . . . . ? C15 C16 C21 C20 -170.2(13) . . . . ? C5 C4 C22 C31 -123.1(9) . . . . ? C3 C4 C22 C31 57.9(12) . . . . ? C5 C4 C22 C26 -2.1(11) . . . . ? C3 C4 C22 C26 178.9(8) . . . . ? C5 C4 C22 C29 116.2(9) . . . . ? C3 C4 C22 C29 -62.9(10) . . . . ? C30 C23 C26 C22 -59.6(11) . . . . ? C27 C23 C26 C22 61.5(12) . . . . ? C31 C22 C26 C23 -59.7(11) . . . . ? C29 C22 C26 C23 59.5(11) . . . . ? C4 C22 C26 C23 178.1(8) . . . . ? C30 C23 C27 C24 60.5(11) . . . . ? C26 C23 C27 C24 -61.2(12) . . . . ? C28 C24 C27 C23 -58.7(11) . . . . ? C31 C24 C27 C23 60.6(11) . . . . ? C30 C25 C28 C24 -58.3(11) . . . . ? C29 C25 C28 C24 62.2(11) . . . . ? C27 C24 C28 C25 57.9(11) . . . . ? C31 C24 C28 C25 -61.7(11) . . . . ? C31 C22 C29 C25 59.1(12) . . . . ? C26 C22 C29 C25 -58.8(11) . . . . ? C4 C22 C29 C25 -180.0(9) . . . . ? C30 C25 C29 C22 59.9(12) . . . . ? C28 C25 C29 C22 -60.0(12) . . . . ? C28 C25 C30 C23 60.4(11) . . . . ? C29 C25 C30 C23 -58.8(12) . . . . ? C27 C23 C30 C25 -62.4(11) . . . . ? C26 C23 C30 C25 58.7(11) . . . . ? C26 C22 C31 C24 58.7(11) . . . . ? C29 C22 C31 C24 -58.7(12) . . . . ? C4 C22 C31 C24 -178.1(9) . . . . ? C28 C24 C31 C22 59.5(12) . . . . ? C27 C24 C31 C22 -60.4(12) . . . . ? C12 C11 C33 C42 126.9(8) . . . . ? C10 C11 C33 C42 -55.6(9) . . . . ? C12 C11 C33 C37 -111.8(8) . . . . ? C10 C11 C33 C37 65.7(9) . . . . ? C12 C11 C33 C40 7.0(10) . . . . ? C10 C11 C33 C40 -175.5(7) . . . . ? C41 C34 C37 C33 -61.9(9) . . . . ? C38 C34 C37 C33 59.0(9) . . . . ? C42 C33 C37 C34 -56.4(9) . . . . ? C11 C33 C37 C34 -178.2(7) . . . . ? C40 C33 C37 C34 60.0(8) . . . . ? C41 C34 C38 C35 59.0(8) . . . . ? C37 C34 C38 C35 -61.3(9) . . . . ? C39 C35 C38 C34 -58.8(9) . . . . ? C42 C35 C38 C34 61.0(9) . . . . ? C41 C36 C39 C35 -61.1(9) . . . . ? C40 C36 C39 C35 59.3(10) . . . . ? C38 C35 C39 C36 60.2(9) . . . . ? C42 C35 C39 C36 -59.3(9) . . . . ? C42 C33 C40 C36 59.9(9) . . . . ? C37 C33 C40 C36 -58.5(9) . . . . ? C11 C33 C40 C36 -178.1(7) . . . . ? C39 C36 C40 C33 -60.7(10) . . . . ? C41 C36 C40 C33 59.6(10) . . . . ? C39 C36 C41 C34 60.5(9) . . . . ? C40 C36 C41 C34 -59.9(10) . . . . ? C38 C34 C41 C36 -59.7(9) . . . . ? C37 C34 C41 C36 60.9(9) . . . . ? C37 C33 C42 C35 56.5(9) . . . . ? C11 C33 C42 C35 176.9(7) . . . . ? C40 C33 C42 C35 -60.1(8) . . . . ? C38 C35 C42 C33 -58.8(9) . . . . ? C39 C35 C42 C33 60.7(9) . . . . ? C17 C18 C44 C51 -69.1(13) . . . . ? C19 C18 C44 C51 113.3(12) . . . . ? C17 C18 C44 C53 53.2(12) . . . . ? C19 C18 C44 C53 -124.4(11) . . . . ? C17 C18 C44 C48 170.5(9) . . . . ? C19 C18 C44 C48 -7.2(14) . . . . ? C51 C44 C48 C45 59.2(11) . . . . ? C53 C44 C48 C45 -59.3(10) . . . . ? C18 C44 C48 C45 -177.5(8) . . . . ? C52 C45 C48 C44 -59.8(11) . . . . ? C49 C45 C48 C44 58.9(10) . . . . ? C52 C45 C49 C46 55.9(12) . . . . ? C48 C45 C49 C46 -60.1(11) . . . . ? C50 C46 C49 C45 -55.1(12) . . . . ? C53 C46 C49 C45 60.9(11) . . . . ? C52 C47 C50 C46 -53.6(11) . . . . ? C51 C47 C50 C46 60.7(11) . . . . ? C49 C46 C50 C47 54.1(11) . . . . ? C53 C46 C50 C47 -61.2(11) . . . . ? C53 C44 C51 C47 55.5(11) . . . . ? C48 C44 C51 C47 -60.4(11) . . . . ? C18 C44 C51 C47 176.5(9) . . . . ? C50 C47 C51 C44 -57.4(11) . . . . ? C52 C47 C51 C44 59.9(11) . . . . ? C49 C45 C52 C47 -54.8(12) . . . . ? C48 C45 C52 C47 61.6(12) . . . . ? C50 C47 C52 C45 54.1(12) . . . . ? C51 C47 C52 C45 -61.1(12) . . . . ? C51 C44 C53 C46 -55.2(11) . . . . ? C48 C44 C53 C46 61.0(10) . . . . ? C18 C44 C53 C46 -178.5(8) . . . . ? C49 C46 C53 C44 -60.7(11) . . . . ? C50 C46 C53 C44 56.6(11) . . . . ? C55 O4 C56 C57 68.6(9) . . . . ? U1 O4 C56 C57 -61.2(7) . . . . ? C58 O5 C57 C56 -163.9(7) . . . . ? U1 O5 C57 C56 -11.5(9) . . . . ? O4 C56 C57 O5 45.6(9) . . . . ? O7 U2 O6 C61 -6.8(8) . . . . ? O8 U2 O6 C61 -109.2(7) . . . . ? N2 U2 O6 C61 -37.5(6) . . . . ? O10 U2 O6 C61 150.1(6) . . . . ? O9 U2 O6 C61 -157.1(6) . . . . ? S1 U2 O6 C61 63.6(6) . . . . ? O6 U2 O7 C68 8.1(9) . . . . ? O8 U2 O7 C68 104.6(7) . . . . ? N2 U2 O7 C68 40.0(7) . . . . ? O10 U2 O7 C68 -146.4(7) . . . . ? O9 U2 O7 C68 168.4(8) . . . . ? S1 U2 O7 C68 -63.5(7) . . . . ? O7 U2 O8 C75 -56.8(9) . . . . ? O6 U2 O8 C75 88.1(9) . . . . ? N2 U2 O8 C75 8.4(9) . . . . ? O10 U2 O8 C75 -175.9(9) . . . . ? O9 U2 O8 C75 -122.7(9) . . . . ? S1 U2 O8 C75 53.1(13) . . . . ? O7 U2 O9 C113 -70.4(6) . . . . ? O6 U2 O9 C113 92.2(6) . . . . ? O8 U2 O9 C113 40.5(6) . . . . ? N2 U2 O9 C113 -13.2(6) . . . . ? O10 U2 O9 C113 156.8(6) . . . . ? S1 U2 O9 C113 -138.5(5) . . . . ? O7 U2 O9 C114 145.6(6) . . . . ? O6 U2 O9 C114 -51.7(7) . . . . ? O8 U2 O9 C114 -103.5(6) . . . . ? N2 U2 O9 C114 -157.2(6) . . . . ? O10 U2 O9 C114 12.8(6) . . . . ? S1 U2 O9 C114 77.6(6) . . . . ? O7 U2 O10 C116 111.5(6) . . . . ? O6 U2 O10 C116 -54.1(6) . . . . ? O8 U2 O10 C116 -138.8(6) . . . . ? O9 U2 O10 C116 162.1(7) . . . . ? S1 U2 O10 C116 31.7(6) . . . . ? O7 U2 O10 C115 -31.3(6) . . . . ? O6 U2 O10 C115 163.1(6) . . . . ? O8 U2 O10 C115 78.3(6) . . . . ? O9 U2 O10 C115 19.2(6) . . . . ? S1 U2 O10 C115 -111.2(6) . . . . ? O7 U2 N2 C66 -54.1(4) . . . . ? O6 U2 N2 C66 107.9(5) . . . . ? O8 U2 N2 C66 -165.0(5) . . . . ? O9 U2 N2 C66 -111.8(5) . . . . ? S1 U2 N2 C66 24.0(5) . . . . ? O7 U2 N2 C59 -174.6(5) . . . . ? O6 U2 N2 C59 -12.6(5) . . . . ? O8 U2 N2 C59 74.5(5) . . . . ? O9 U2 N2 C59 127.7(5) . . . . ? S1 U2 N2 C59 -96.5(5) . . . . ? O7 U2 N2 C73 64.3(5) . . . . ? O6 U2 N2 C73 -133.7(5) . . . . ? O8 U2 N2 C73 -46.6(5) . . . . ? O9 U2 N2 C73 6.6(5) . . . . ? S1 U2 N2 C73 142.4(4) . . . . ? C66 N2 C59 C60 -62.4(8) . . . . ? C73 N2 C59 C60 178.8(6) . . . . ? U2 N2 C59 C60 56.8(8) . . . . ? N2 C59 C60 C65 121.5(8) . . . . ? N2 C59 C60 C61 -67.6(10) . . . . ? U2 O6 C61 C60 42.4(10) . . . . ? U2 O6 C61 C62 -138.1(6) . . . . ? C65 C60 C61 O6 -173.8(7) . . . . ? C59 C60 C61 O6 15.3(11) . . . . ? C65 C60 C61 C62 6.6(11) . . . . ? C59 C60 C61 C62 -164.2(7) . . . . ? O6 C61 C62 C63 173.9(7) . . . . ? C60 C61 C62 C63 -6.6(11) . . . . ? O6 C61 C62 C80 -9.0(11) . . . . ? C60 C61 C62 C80 170.6(7) . . . . ? C61 C62 C63 C64 2.2(12) . . . . ? C80 C62 C63 C64 -175.0(7) . . . . ? C62 C63 C64 C65 2.3(13) . . . . ? C62 C63 C64 C90 -177.6(8) . . . . ? C63 C64 C65 C60 -2.4(12) . . . . ? C90 C64 C65 C60 177.5(8) . . . . ? C61 C60 C65 C64 -2.0(12) . . . . ? C59 C60 C65 C64 168.9(8) . . . . ? C59 N2 C66 C67 -166.0(6) . . . . ? C73 N2 C66 C67 -47.2(8) . . . . ? U2 N2 C66 C67 72.1(7) . . . . ? N2 C66 C67 C72 139.3(7) . . . . ? N2 C66 C67 C68 -45.6(10) . . . . ? U2 O7 C68 C67 -22.8(11) . . . . ? U2 O7 C68 C69 157.0(6) . . . . ? C72 C67 C68 O7 -175.2(7) . . . . ? C66 C67 C68 O7 9.8(11) . . . . ? C72 C67 C68 C69 4.9(11) . . . . ? C66 C67 C68 C69 -170.1(7) . . . . ? O7 C68 C69 C70 176.6(7) . . . . ? C67 C68 C69 C70 -3.6(10) . . . . ? O7 C68 C69 C91 -4.9(11) . . . . ? C67 C68 C69 C91 175.0(7) . . . . ? C68 C69 C70 C71 -0.1(12) . . . . ? C91 C69 C70 C71 -178.7(8) . . . . ? C69 C70 C71 C72 2.5(13) . . . . ? C69 C70 C71 C101 -177.8(8) . . . . ? C70 C71 C72 C67 -1.2(12) . . . . ? C101 C71 C72 C67 179.1(8) . . . . ? C68 C67 C72 C71 -2.5(12) . . . . ? C66 C67 C72 C71 172.8(7) . . . . ? C66 N2 C73 C74 -166.8(6) . . . . ? C59 N2 C73 C74 -47.5(8) . . . . ? U2 N2 C73 C74 75.5(7) . . . . ? N2 C73 C74 C75 -47.0(10) . . . . ? N2 C73 C74 C79 130.6(8) . . . . ? U2 O8 C75 C74 16.2(14) . . . . ? U2 O8 C75 C76 -160.9(6) . . . . ? C79 C74 C75 O8 179.7(7) . . . . ? C73 C74 C75 O8 -2.6(11) . . . . ? C79 C74 C75 C76 -3.2(12) . . . . ? C73 C74 C75 C76 174.5(7) . . . . ? O8 C75 C76 C77 -177.2(7) . . . . ? C74 C75 C76 C77 5.8(12) . . . . ? O8 C75 C76 C102 7.3(12) . . . . ? C74 C75 C76 C102 -169.7(8) . . . . ? C75 C76 C77 C78 -3.4(12) . . . . ? C102 C76 C77 C78 172.1(8) . . . . ? C76 C77 C78 C79 -1.6(13) . . . . ? C76 C77 C78 C112 -178.1(9) . . . . ? C77 C78 C79 C74 4.6(13) . . . . ? C112 C78 C79 C74 -178.8(9) . . . . ? C75 C74 C79 C78 -2.3(13) . . . . ? C73 C74 C79 C78 -179.9(8) . . . . ? C63 C62 C80 C84 4.6(10) . . . . ? C61 C62 C80 C84 -172.5(7) . . . . ? C63 C62 C80 C87 -115.6(8) . . . . ? C61 C62 C80 C87 67.3(9) . . . . ? C63 C62 C80 C89 123.9(8) . . . . ? C61 C62 C80 C89 -53.2(9) . . . . ? C62 C80 C84 C81 -179.9(7) . . . . ? C87 C80 C84 C81 -58.5(9) . . . . ? C89 C80 C84 C81 59.0(9) . . . . ? C88 C81 C84 C80 59.5(9) . . . . ? C85 C81 C84 C80 -61.8(9) . . . . ? C89 C82 C85 C81 -59.7(9) . . . . ? C86 C82 C85 C81 60.8(9) . . . . ? C88 C81 C85 C82 -61.3(9) . . . . ? C84 C81 C85 C82 60.2(9) . . . . ? C89 C82 C86 C83 59.7(9) . . . . ? C85 C82 C86 C83 -61.2(9) . . . . ? C88 C83 C86 C82 60.5(9) . . . . ? C87 C83 C86 C82 -59.3(9) . . . . ? C62 C80 C87 C83 -177.5(7) . . . . ? C84 C80 C87 C83 59.6(8) . . . . ? C89 C80 C87 C83 -56.5(8) . . . . ? C88 C83 C87 C80 -61.5(9) . . . . ? C86 C83 C87 C80 58.1(9) . . . . ? C85 C81 C88 C83 61.1(9) . . . . ? C84 C81 C88 C83 -59.9(9) . . . . ? C86 C83 C88 C81 -59.8(9) . . . . ? C87 C83 C88 C81 60.6(9) . . . . ? C86 C82 C89 C80 -59.5(9) . . . . ? C85 C82 C89 C80 60.4(9) . . . . ? C62 C80 C89 C82 178.9(7) . . . . ? C84 C80 C89 C82 -58.6(8) . . . . ? C87 C80 C89 C82 58.0(9) . . . . ? C70 C69 C91 C95 -1.9(10) . . . . ? C68 C69 C91 C95 179.6(7) . . . . ? C70 C69 C91 C100 121.1(8) . . . . ? C68 C69 C91 C100 -57.4(10) . . . . ? C70 C69 C91 C98 -121.1(8) . . . . ? C68 C69 C91 C98 60.5(9) . . . . ? C69 C91 C95 C92 179.9(7) . . . . ? C100 C91 C95 C92 57.0(9) . . . . ? C98 C91 C95 C92 -59.3(9) . . . . ? C99 C92 C95 C91 61.5(9) . . . . ? C96 C92 C95 C91 -59.5(10) . . . . ? C97 C93 C96 C92 58.9(9) . . . . ? C100 C93 C96 C92 -60.6(9) . . . . ? C99 C92 C96 C93 -60.5(9) . . . . ? C95 C92 C96 C93 60.5(9) . . . . ? C96 C93 C97 C94 -59.0(9) . . . . ? C100 C93 C97 C94 61.0(9) . . . . ? C98 C94 C97 C93 -60.4(9) . . . . ? C99 C94 C97 C93 59.3(9) . . . . ? C99 C94 C98 C91 -59.4(9) . . . . ? C97 C94 C98 C91 59.6(9) . . . . ? C95 C91 C98 C94 58.6(8) . . . . ? C69 C91 C98 C94 -178.4(6) . . . . ? C100 C91 C98 C94 -59.2(9) . . . . ? C95 C92 C99 C94 -58.9(9) . . . . ? C96 C92 C99 C94 61.7(9) . . . . ? C98 C94 C99 C92 58.8(9) . . . . ? C97 C94 C99 C92 -60.4(9) . . . . ? C95 C91 C100 C93 -56.1(9) . . . . ? C69 C91 C100 C93 178.9(7) . . . . ? C98 C91 C100 C93 59.8(9) . . . . ? C97 C93 C100 C91 -61.7(9) . . . . ? C96 C93 C100 C91 58.6(9) . . . . ? C77 C76 C102 C109 -113.5(9) . . . . ? C75 C76 C102 C109 61.7(10) . . . . ? C77 C76 C102 C111 125.7(9) . . . . ? C75 C76 C102 C111 -59.1(10) . . . . ? C77 C76 C102 C106 5.1(11) . . . . ? C75 C76 C102 C106 -179.7(8) . . . . ? C107 C103 C106 C102 -59.3(11) . . . . ? C110 C103 C106 C102 60.9(12) . . . . ? C109 C102 C106 C103 -59.6(11) . . . . ? C111 C102 C106 C103 58.5(10) . . . . ? C76 C102 C106 C103 -178.2(8) . . . . ? C106 C103 C107 C104 59.8(12) . . . . ? C110 C103 C107 C104 -60.3(12) . . . . ? C108 C104 C107 C103 59.4(12) . . . . ? C111 C104 C107 C103 -60.9(12) . . . . ? C110 C105 C108 C104 60.1(11) . . . . ? C109 C105 C108 C104 -60.4(11) . . . . ? C107 C104 C108 C105 -59.3(11) . . . . ? C111 C104 C108 C105 60.1(12) . . . . ? C111 C102 C109 C105 -57.8(11) . . . . ? C106 C102 C109 C105 59.0(11) . . . . ? C76 C102 C109 C105 179.8(8) . . . . ? C108 C105 C109 C102 59.7(11) . . . . ? C110 C105 C109 C102 -60.8(12) . . . . ? C108 C105 C110 C103 -60.0(12) . . . . ? C109 C105 C110 C103 59.9(13) . . . . ? C107 C103 C110 C105 60.5(12) . . . . ? C106 C103 C110 C105 -60.4(13) . . . . ? C107 C104 C111 C102 62.4(11) . . . . ? C108 C104 C111 C102 -57.7(12) . . . . ? C109 C102 C111 C104 56.6(10) . . . . ? C106 C102 C111 C104 -60.5(10) . . . . ? C76 C102 C111 C104 176.6(8) . . . . ? C113 O9 C114 C115 173.5(7) . . . . ? U2 O9 C114 C115 -40.4(9) . . . . ? C116 O10 C115 C114 165.0(8) . . . . ? U2 O10 C115 C114 -48.1(9) . . . . ? O9 C114 C115 O10 55.4(10) . . . . ? C201 O202 C203 C204 177.1(17) . . . . ? O202 C203 C204 O205 18(3) . . . . ? C203 C204 O205 C206 -176.4(19) . . . . ? C301 O302 C303 C304 -179(4) . . . . ? O302 C303 C304 O305 -44(11) . . . . ? C303 C304 O305 C306 96(10) . . . . ? C401 O402 C403 C404 -158(2) . . . . ? O402 C403 C404 O405 68(3) . . . . ? C403 C404 O405 C406 179.7(19) . . . . ? C501 O502 C503 C504 136(5) . . . . ? O502 C503 C504 O505 85(22) . . . . ? C503 C504 O505 C506 0(24) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 6.944 _refine_diff_density_min -3.187 _refine_diff_density_rms 0.176 #===END OF DATA FOR 7 # 4.4 RESULTS FOR 8 data_opl0922 _database_code_depnum_ccdc_archive 'CCDC 817550' #TrackingRef '- Lam_Meyer_Chalcogenides_Chem_Sci_combined.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C116 H152 N2 O10 Se U2, 3.5(C4 H10 O2)' _chemical_formula_sum 'C130 H187 N2 O17 Se U2' _chemical_formula_weight 2604.84 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' O O 0.0106 0.0060 '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 P2(1)/c _symmetry_space_group_name_Hall -P2ybc 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 22.7926(18) _cell_length_b 24.1118(9) _cell_length_c 25.319(3) _cell_angle_alpha 90.00 _cell_angle_beta 116.089(10) _cell_angle_gamma 90.00 _cell_volume 12497(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 510 _cell_measurement_theta_min 6.00 _cell_measurement_theta_max 20.00 _exptl_crystal_description prism _exptl_crystal_colour 'yellow green' _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.384 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5340 _exptl_absorpt_coefficient_mu 2.942 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.378 _exptl_absorpt_correction_T_max 0.530 _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2002' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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-Nonius KappaCCD' _diffrn_measurement_method ; \f- and \w-rotations with 1.30 \% and 26 sec per frame ; _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 132976 _diffrn_reflns_av_R_equivalents 0.0937 _diffrn_reflns_av_sigmaI/netI 0.1108 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.32 _diffrn_reflns_theta_max 27.10 _reflns_number_total 26758 _reflns_number_gt 16003 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Bruker-Nonius, 2002)' _computing_cell_refinement 'EVALCCD (Duisenberg, 2003)' _computing_data_reduction 'EVALCCD (Duisenberg, 2003)' _computing_structure_solution 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_structure_refinement 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_molecular_graphics 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_publication_material 'SHELXTL 6.12 (Bruker AXS, 2002)' _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. A Platon analysis revealed the presence of solvent accessible voids. Attempts to treat these voids by the SQUEEZE procedure did not lead to physically meaningful results. ISOR, SIMU, SAME, SADI and DFIX restraints were applied in the refinement of the DME solvate molecules. ; _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^)+(0.0480P)^2^+64.1443P] 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 26758 _refine_ls_number_parameters 1406 _refine_ls_number_restraints 306 _refine_ls_R_factor_all 0.1217 _refine_ls_R_factor_gt 0.0520 _refine_ls_wR_factor_ref 0.1322 _refine_ls_wR_factor_gt 0.1060 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.036 _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 Se1 Se 0.26141(4) -0.02028(3) 0.30530(3) 0.02221(17) Uani 1 1 d . . . U1 U 0.247642(13) 0.077829(10) 0.360196(11) 0.01607(7) Uani 1 1 d . . . O1 O 0.2850(2) 0.12941(19) 0.3121(2) 0.0223(11) Uani 1 1 d . . . O2 O 0.2606(2) 0.03236(19) 0.43943(19) 0.0211(11) Uani 1 1 d . . . O3 O 0.2626(2) 0.15064(18) 0.4161(2) 0.0218(11) Uani 1 1 d . . . O4 O 0.1438(2) 0.1146(2) 0.2709(2) 0.0255(12) Uani 1 1 d . . . O5 O 0.1300(2) 0.03636(19) 0.3376(2) 0.0242(12) Uani 1 1 d . . . N1 N 0.3714(3) 0.0775(2) 0.4228(2) 0.0201(13) Uani 1 1 d . . . C1 C 0.4036(4) 0.0783(3) 0.3819(3) 0.0222(16) Uani 1 1 d . . . H1A H 0.4501 0.0683 0.4049 0.027 Uiso 1 1 calc R . . H1B H 0.3832 0.0492 0.3518 0.027 Uiso 1 1 calc R . . C2 C 0.4003(4) 0.1320(3) 0.3509(3) 0.0214(16) Uani 1 1 d . . . C3 C 0.3385(4) 0.1555(3) 0.3143(3) 0.0196(16) Uani 1 1 d . . . C4 C 0.3356(4) 0.2049(3) 0.2830(3) 0.0210(16) Uani 1 1 d . . . C5 C 0.3948(4) 0.2271(3) 0.2893(3) 0.0315(19) Uani 1 1 d . . . H5A H 0.3934 0.2596 0.2676 0.038 Uiso 1 1 calc R . . C6 C 0.4555(4) 0.2048(4) 0.3251(3) 0.035(2) Uani 1 1 d . . . C7 C 0.4570(4) 0.1571(3) 0.3559(3) 0.0260(18) Uani 1 1 d . . . H7A H 0.4980 0.1412 0.3812 0.031 Uiso 1 1 calc R . . C8 C 0.3884(4) 0.0216(3) 0.4533(3) 0.0228(17) Uani 1 1 d . . . H8A H 0.3659 -0.0076 0.4239 0.027 Uiso 1 1 calc R . . H8B H 0.4360 0.0156 0.4684 0.027 Uiso 1 1 calc R . . C9 C 0.3708(3) 0.0149(3) 0.5028(3) 0.0184(16) Uani 1 1 d . . . C10 C 0.3064(3) 0.0199(3) 0.4950(3) 0.0184(16) Uani 1 1 d . . . C11 C 0.2900(3) 0.0132(3) 0.5423(3) 0.0190(16) Uani 1 1 d . . . C12 C 0.3408(4) -0.0019(3) 0.5964(3) 0.0243(17) Uani 1 1 d . . . H12A H 0.3309 -0.0074 0.6288 0.029 Uiso 1 1 calc R . . C13 C 0.4055(4) -0.0094(3) 0.6053(3) 0.0234(17) Uani 1 1 d . . . C14 C 0.4195(4) 0.0002(3) 0.5590(3) 0.0223(17) Uani 1 1 d . . . H14A H 0.4634 -0.0030 0.5647 0.027 Uiso 1 1 calc R . . C15 C 0.3981(3) 0.1224(3) 0.4678(3) 0.0234(17) Uani 1 1 d . . . H15A H 0.4458 0.1239 0.4807 0.028 Uiso 1 1 calc R . . H15B H 0.3915 0.1106 0.5023 0.028 Uiso 1 1 calc R . . C16 C 0.3724(4) 0.1803(3) 0.4527(4) 0.035(2) Uani 1 1 d . . . C17 C 0.3060(4) 0.1921(3) 0.4355(3) 0.0263(18) Uani 1 1 d . . . C18 C 0.2875(4) 0.2479(3) 0.4399(4) 0.035(2) Uani 1 1 d . . . C19 C 0.3348(5) 0.2883(4) 0.4523(5) 0.060(3) Uani 1 1 d U . . H19A H 0.3233 0.3256 0.4555 0.072 Uiso 1 1 calc R . . C20 C 0.3974(6) 0.2780(5) 0.4604(5) 0.074(3) Uani 1 1 d U . . C21 C 0.4182(5) 0.2228(4) 0.4654(5) 0.058(3) Uani 1 1 d U . . H21A H 0.4629 0.2144 0.4772 0.069 Uiso 1 1 calc R . . C22 C 0.2708(4) 0.2324(3) 0.2411(3) 0.0235(17) Uani 1 1 d . . . C23 C 0.2184(4) 0.3126(4) 0.1706(4) 0.042(2) Uani 1 1 d . . . H23A H 0.2279 0.3459 0.1522 0.050 Uiso 1 1 calc R . . C24 C 0.1673(5) 0.2784(4) 0.2317(4) 0.052(3) Uani 1 1 d . . . H24A H 0.1421 0.2892 0.2539 0.062 Uiso 1 1 calc R . . C25 C 0.1656(5) 0.2209(4) 0.1504(4) 0.050(3) Uani 1 1 d . . . H25A H 0.1392 0.1943 0.1184 0.059 Uiso 1 1 calc R . . C26 C 0.2830(4) 0.2846(4) 0.2127(4) 0.044(2) Uani 1 1 d . . . H26A H 0.3081 0.2745 0.1906 0.053 Uiso 1 1 calc R . . H26B H 0.3095 0.3112 0.2439 0.053 Uiso 1 1 calc R . . C27 C 0.1815(5) 0.3296(4) 0.2045(4) 0.050(3) Uani 1 1 d . . . H27A H 0.1401 0.3479 0.1780 0.060 Uiso 1 1 calc R . . H27B H 0.2078 0.3562 0.2358 0.060 Uiso 1 1 calc R . . C28 C 0.1277(5) 0.2370(4) 0.1838(5) 0.060(3) Uani 1 1 d . . . H28A H 0.1184 0.2037 0.2017 0.072 Uiso 1 1 calc R . . H28B H 0.0855 0.2539 0.1567 0.072 Uiso 1 1 calc R . . C29 C 0.2302(4) 0.1934(4) 0.1921(4) 0.046(3) Uani 1 1 d . . . H29A H 0.2210 0.1592 0.2089 0.056 Uiso 1 1 calc R . . H29B H 0.2549 0.1828 0.1698 0.056 Uiso 1 1 calc R . . C30 C 0.1790(5) 0.2719(4) 0.1239(4) 0.052(3) Uani 1 1 d . . . H30A H 0.2030 0.2616 0.1009 0.062 Uiso 1 1 calc R . . H30B H 0.1371 0.2892 0.0967 0.062 Uiso 1 1 calc R . . C31 C 0.2330(4) 0.2514(4) 0.2745(4) 0.041(2) Uani 1 1 d . . . H31A H 0.2594 0.2786 0.3050 0.050 Uiso 1 1 calc R . . H31B H 0.2243 0.2192 0.2944 0.050 Uiso 1 1 calc R . . C32 C 0.5177(5) 0.2319(4) 0.3296(4) 0.065(3) Uani 1 1 d . . . H32A H 0.5519 0.2038 0.3394 0.098 Uiso 1 1 calc R . . H32B H 0.5321 0.2603 0.3604 0.098 Uiso 1 1 calc R . . H32C H 0.5093 0.2492 0.2919 0.098 Uiso 1 1 calc R . . C33 C 0.2206(3) 0.0204(3) 0.5355(3) 0.0185(16) Uani 1 1 d . . . C34 C 0.1061(4) -0.0197(3) 0.4853(3) 0.0300(19) Uani 1 1 d . . . H34A H 0.0788 -0.0495 0.4582 0.036 Uiso 1 1 calc R . . C35 C 0.1209(4) 0.0827(3) 0.4993(3) 0.0263(18) Uani 1 1 d . . . H35A H 0.1033 0.1196 0.4811 0.032 Uiso 1 1 calc R . . C36 C 0.1443(4) 0.0218(3) 0.5848(3) 0.0306(19) Uani 1 1 d . . . H36A H 0.1427 0.0187 0.6235 0.037 Uiso 1 1 calc R . . C37 C 0.1765(4) -0.0260(3) 0.4952(3) 0.0255(17) Uani 1 1 d . . . H37A H 0.1782 -0.0248 0.4568 0.031 Uiso 1 1 calc R . . H37B H 0.1933 -0.0626 0.5133 0.031 Uiso 1 1 calc R . . C38 C 0.0808(4) 0.0370(3) 0.4579(3) 0.0308(19) Uani 1 1 d . . . H38A H 0.0836 0.0401 0.4201 0.037 Uiso 1 1 calc R . . H38B H 0.0344 0.0409 0.4499 0.037 Uiso 1 1 calc R . . C39 C 0.1170(4) 0.0779(3) 0.5573(3) 0.0303(19) Uani 1 1 d . . . H39A H 0.0710 0.0813 0.5508 0.036 Uiso 1 1 calc R . . H39B H 0.1425 0.1081 0.5841 0.036 Uiso 1 1 calc R . . C40 C 0.2151(4) 0.0162(3) 0.5944(3) 0.0280(18) Uani 1 1 d . . . H40A H 0.2327 -0.0200 0.6132 0.034 Uiso 1 1 calc R . . H40B H 0.2418 0.0458 0.6214 0.034 Uiso 1 1 calc R . . C41 C 0.1028(4) -0.0242(3) 0.5438(4) 0.034(2) Uani 1 1 d . . . H41A H 0.1193 -0.0609 0.5618 0.041 Uiso 1 1 calc R . . H41B H 0.0569 -0.0206 0.5376 0.041 Uiso 1 1 calc R . . C42 C 0.1917(3) 0.0776(3) 0.5094(3) 0.0213(16) Uani 1 1 d . . . H42A H 0.2180 0.1071 0.5367 0.026 Uiso 1 1 calc R . . H42B H 0.1941 0.0828 0.4717 0.026 Uiso 1 1 calc R . . C43 C 0.4580(4) -0.0267(3) 0.6647(3) 0.0278(18) Uani 1 1 d . . . H43A H 0.5008 -0.0152 0.6682 0.042 Uiso 1 1 calc R . . H43B H 0.4572 -0.0671 0.6686 0.042 Uiso 1 1 calc R . . H43C H 0.4500 -0.0091 0.6958 0.042 Uiso 1 1 calc R . . C44 C 0.2194(4) 0.2635(3) 0.4333(3) 0.0242(17) Uani 1 1 d . . . C45 C 0.1470(4) 0.3389(3) 0.4435(3) 0.033(2) Uani 1 1 d . . . H45A H 0.1456 0.3786 0.4542 0.039 Uiso 1 1 calc R . . C46 C 0.1340(4) 0.2410(3) 0.4689(3) 0.034(2) Uani 1 1 d . . . H46A H 0.1241 0.2169 0.4961 0.040 Uiso 1 1 calc R . . C47 C 0.0987(4) 0.2677(3) 0.3641(3) 0.036(2) Uani 1 1 d . . . H47A H 0.0655 0.2613 0.3226 0.043 Uiso 1 1 calc R . . C48 C 0.2158(4) 0.3250(3) 0.4492(4) 0.034(2) Uani 1 1 d . . . H48A H 0.2488 0.3322 0.4900 0.041 Uiso 1 1 calc R . . H48B H 0.2257 0.3493 0.4227 0.041 Uiso 1 1 calc R . . C49 C 0.1320(4) 0.3017(3) 0.4845(3) 0.035(2) Uani 1 1 d . . . H49A H 0.1643 0.3083 0.5256 0.042 Uiso 1 1 calc R . . H49B H 0.0881 0.3107 0.4812 0.042 Uiso 1 1 calc R . . C50 C 0.0841(4) 0.2305(3) 0.4054(4) 0.035(2) Uani 1 1 d . . . H50A H 0.0859 0.1912 0.3951 0.042 Uiso 1 1 calc R . . H50B H 0.0396 0.2383 0.4011 0.042 Uiso 1 1 calc R . . C51 C 0.1679(4) 0.2554(4) 0.3699(3) 0.036(2) Uani 1 1 d . . . H51A H 0.1697 0.2168 0.3575 0.043 Uiso 1 1 calc R . . H51B H 0.1774 0.2806 0.3437 0.043 Uiso 1 1 calc R . . C52 C 0.0972(4) 0.3291(3) 0.3809(3) 0.039(2) Uani 1 1 d . . . H52A H 0.1068 0.3533 0.3541 0.047 Uiso 1 1 calc R . . H52B H 0.0531 0.3387 0.3767 0.047 Uiso 1 1 calc R . . C53 C 0.2034(4) 0.2281(3) 0.4755(3) 0.032(2) Uani 1 1 d . . . H53A H 0.2358 0.2356 0.5165 0.038 Uiso 1 1 calc R . . H53B H 0.2063 0.1883 0.4672 0.038 Uiso 1 1 calc R . . C54 C 0.4465(7) 0.3249(6) 0.4734(8) 0.127(5) Uani 1 1 d U . . H54A H 0.4848 0.3176 0.5107 0.191 Uiso 1 1 calc R . . H54B H 0.4264 0.3600 0.4762 0.191 Uiso 1 1 calc R . . H54C H 0.4600 0.3274 0.4417 0.191 Uiso 1 1 calc R . . C55 C 0.1261(4) 0.0861(3) 0.2160(3) 0.034(2) Uani 1 1 d . . . H55A H 0.0893 0.1053 0.1846 0.050 Uiso 1 1 calc R . . H55B H 0.1135 0.0479 0.2193 0.050 Uiso 1 1 calc R . . H55C H 0.1635 0.0858 0.2066 0.050 Uiso 1 1 calc R . . C56 C 0.0899(4) 0.1188(3) 0.2857(3) 0.032(2) Uani 1 1 d . . . H56A H 0.0522 0.1359 0.2525 0.039 Uiso 1 1 calc R . . H56B H 0.1022 0.1431 0.3205 0.039 Uiso 1 1 calc R . . C57 C 0.0707(4) 0.0635(3) 0.2986(3) 0.0310(19) Uani 1 1 d . . . H57A H 0.0410 0.0675 0.3174 0.037 Uiso 1 1 calc R . . H57B H 0.0481 0.0418 0.2619 0.037 Uiso 1 1 calc R . . C58 C 0.1216(4) -0.0218(3) 0.3402(4) 0.033(2) Uani 1 1 d . . . H58A H 0.0924 -0.0291 0.3586 0.050 Uiso 1 1 calc R . . H58B H 0.1641 -0.0392 0.3635 0.050 Uiso 1 1 calc R . . H58C H 0.1024 -0.0371 0.3003 0.050 Uiso 1 1 calc R . . U2 U 0.263407(13) -0.114700(10) 0.240664(10) 0.01483(7) Uani 1 1 d . . . O6 O 0.2277(2) -0.15970(18) 0.29596(19) 0.0189(11) Uani 1 1 d . . . O7 O 0.2385(2) -0.05320(19) 0.17217(18) 0.0194(11) Uani 1 1 d . . . O8 O 0.2460(2) -0.19265(18) 0.19198(19) 0.0194(11) Uani 1 1 d . . . O9 O 0.3498(2) -0.1252(2) 0.1954(2) 0.0249(12) Uani 1 1 d . . . O10 O 0.3878(2) -0.1219(2) 0.3122(2) 0.0252(12) Uani 1 1 d . . . N2 N 0.1417(3) -0.1232(2) 0.1722(2) 0.0184(13) Uani 1 1 d . . . C59 C 0.1085(3) -0.1639(3) 0.1942(3) 0.0196(16) Uani 1 1 d . . . H59A H 0.1272 -0.2010 0.1943 0.024 Uiso 1 1 calc R . . H59B H 0.0618 -0.1652 0.1657 0.024 Uiso 1 1 calc R . . C60 C 0.1124(3) -0.1537(3) 0.2546(3) 0.0195(16) Uani 1 1 d . . . C61 C 0.1730(3) -0.1585(3) 0.3042(3) 0.0179(15) Uani 1 1 d . . . C62 C 0.1745(3) -0.1633(3) 0.3608(3) 0.0179(16) Uani 1 1 d . . . C63 C 0.1153(4) -0.1565(3) 0.3635(3) 0.0235(16) Uani 1 1 d U . . H63A H 0.1157 -0.1585 0.4012 0.028 Uiso 1 1 calc R . . C64 C 0.0558(4) -0.1471(3) 0.3155(3) 0.0234(16) Uani 1 1 d U . . C65 C 0.0552(4) -0.1477(3) 0.2605(3) 0.0230(16) Uani 1 1 d U . . H65A H 0.0149 -0.1439 0.2263 0.028 Uiso 1 1 calc R . . C66 C 0.1104(4) -0.0678(3) 0.1667(3) 0.0202(16) Uani 1 1 d . . . H66A H 0.1224 -0.0534 0.2067 0.024 Uiso 1 1 calc R . . H66B H 0.0624 -0.0729 0.1473 0.024 Uiso 1 1 calc R . . C67 C 0.1280(4) -0.0243(3) 0.1327(3) 0.0198(16) Uani 1 1 d . . . C68 C 0.1922(3) -0.0154(3) 0.1399(3) 0.0174(16) Uani 1 1 d . . . C69 C 0.2064(3) 0.0308(3) 0.1137(3) 0.0175(16) Uani 1 1 d . . . C70 C 0.1546(4) 0.0644(3) 0.0783(3) 0.0253(18) Uani 1 1 d . . . H70A H 0.1637 0.0955 0.0600 0.030 Uiso 1 1 calc R . . C71 C 0.0911(4) 0.0553(3) 0.0679(3) 0.0273(18) Uani 1 1 d . . . C72 C 0.0782(4) 0.0104(3) 0.0959(3) 0.0230(17) Uani 1 1 d . . . H72A H 0.0346 0.0035 0.0897 0.028 Uiso 1 1 calc R . . C73 C 0.1316(4) -0.1408(3) 0.1117(3) 0.0225(17) Uani 1 1 d . . . H73A H 0.0857 -0.1332 0.0836 0.027 Uiso 1 1 calc R . . H73B H 0.1599 -0.1179 0.0999 0.027 Uiso 1 1 calc R . . C74 C 0.1459(4) -0.2007(3) 0.1066(3) 0.0209(16) Uani 1 1 d . . . C75 C 0.2026(3) -0.2249(3) 0.1483(3) 0.0186(16) Uani 1 1 d . . . C76 C 0.2144(4) -0.2833(3) 0.1470(3) 0.0225(17) Uani 1 1 d . . . C77 C 0.1687(4) -0.3117(3) 0.0974(3) 0.0276(18) Uani 1 1 d . . . H77A H 0.1767 -0.3497 0.0930 0.033 Uiso 1 1 calc R . . C78 C 0.1121(4) -0.2873(3) 0.0543(3) 0.0302(19) Uani 1 1 d . . . C79 C 0.1013(4) -0.2321(3) 0.0606(3) 0.0274(18) Uani 1 1 d . . . H79A H 0.0624 -0.2151 0.0327 0.033 Uiso 1 1 calc R . . C80 C 0.2363(3) -0.1774(3) 0.4157(3) 0.0198(16) Uani 1 1 d . . . C81 C 0.2864(4) -0.2018(3) 0.5247(3) 0.036(2) Uani 1 1 d . . . H81A H 0.2761 -0.2075 0.5589 0.043 Uiso 1 1 calc R . . C82 C 0.3310(4) -0.2471(3) 0.4609(3) 0.0298(19) Uani 1 1 d . . . H82A H 0.3501 -0.2818 0.4532 0.036 Uiso 1 1 calc R . . C83 C 0.3508(4) -0.1456(3) 0.4854(3) 0.0307(19) Uani 1 1 d . . . H83A H 0.3831 -0.1148 0.4942 0.037 Uiso 1 1 calc R . . C84 C 0.2236(4) -0.1872(3) 0.4696(3) 0.0299(19) Uani 1 1 d . . . H84A H 0.1917 -0.2177 0.4611 0.036 Uiso 1 1 calc R . . H84B H 0.2041 -0.1533 0.4774 0.036 Uiso 1 1 calc R . . C85 C 0.3164(4) -0.2556(3) 0.5135(3) 0.036(2) Uani 1 1 d . . . H85A H 0.3571 -0.2649 0.5488 0.043 Uiso 1 1 calc R . . H85B H 0.2854 -0.2868 0.5057 0.043 Uiso 1 1 calc R . . C86 C 0.3795(4) -0.1995(3) 0.4744(3) 0.035(2) Uani 1 1 d . . . H86A H 0.3903 -0.1942 0.4410 0.042 Uiso 1 1 calc R . . H86B H 0.4203 -0.2087 0.5096 0.042 Uiso 1 1 calc R . . C87 C 0.2870(4) -0.1303(3) 0.4316(3) 0.0251(18) Uani 1 1 d . . . H87A H 0.2964 -0.1228 0.3976 0.030 Uiso 1 1 calc R . . H87B H 0.2687 -0.0961 0.4400 0.030 Uiso 1 1 calc R . . C88 C 0.3353(4) -0.1541(3) 0.5381(3) 0.038(2) Uani 1 1 d . . . H88A H 0.3759 -0.1629 0.5737 0.046 Uiso 1 1 calc R . . H88B H 0.3165 -0.1197 0.5457 0.046 Uiso 1 1 calc R . . C89 C 0.2673(4) -0.2320(3) 0.4060(3) 0.0253(18) Uani 1 1 d . . . H89A H 0.2356 -0.2628 0.3971 0.030 Uiso 1 1 calc R . . H89B H 0.2770 -0.2273 0.3718 0.030 Uiso 1 1 calc R . . C90 C -0.0055(4) -0.1377(4) 0.3227(4) 0.039(2) Uani 1 1 d U . . H90A H -0.0072 -0.1642 0.3514 0.058 Uiso 1 1 calc R . . H90B H -0.0437 -0.1431 0.2848 0.058 Uiso 1 1 calc R . . H90C H -0.0056 -0.0998 0.3367 0.058 Uiso 1 1 calc R . . C91 C 0.2767(4) 0.0446(3) 0.1237(3) 0.0224(17) Uani 1 1 d . . . C92 C 0.3505(4) 0.1115(3) 0.1025(3) 0.0281(18) Uani 1 1 d . . . H92A H 0.3503 0.1460 0.0805 0.034 Uiso 1 1 calc R . . C93 C 0.3911(4) 0.0681(3) 0.2014(3) 0.0284(19) Uani 1 1 d . . . H93A H 0.4186 0.0740 0.2445 0.034 Uiso 1 1 calc R . . C94 C 0.3771(4) 0.0111(3) 0.1147(3) 0.0308(19) Uani 1 1 d . . . H94A H 0.3958 -0.0203 0.1012 0.037 Uiso 1 1 calc R . . C95 C 0.2800(4) 0.0973(3) 0.0911(3) 0.0277(18) Uani 1 1 d . . . H95A H 0.2614 0.1287 0.1039 0.033 Uiso 1 1 calc R . . H95B H 0.2530 0.0920 0.0483 0.033 Uiso 1 1 calc R . . C96 C 0.3914(4) 0.1210(3) 0.1682(3) 0.033(2) Uani 1 1 d . . . H96A H 0.3730 0.1522 0.1816 0.040 Uiso 1 1 calc R . . H96B H 0.4367 0.1306 0.1761 0.040 Uiso 1 1 calc R . . C97 C 0.4187(4) 0.0204(3) 0.1806(3) 0.035(2) Uani 1 1 d . . . H97A H 0.4189 -0.0137 0.2025 0.042 Uiso 1 1 calc R . . H97B H 0.4642 0.0287 0.1883 0.042 Uiso 1 1 calc R . . C98 C 0.3067(4) -0.0032(3) 0.1029(3) 0.0257(18) Uani 1 1 d . . . H98A H 0.3066 -0.0377 0.1240 0.031 Uiso 1 1 calc R . . H98B H 0.2801 -0.0096 0.0603 0.031 Uiso 1 1 calc R . . C99 C 0.3779(4) 0.0641(3) 0.0813(3) 0.034(2) Uani 1 1 d . . . H99A H 0.4232 0.0727 0.0883 0.041 Uiso 1 1 calc R . . H99B H 0.3513 0.0585 0.0385 0.041 Uiso 1 1 calc R . . C100 C 0.3209(4) 0.0547(3) 0.1905(3) 0.0257(18) Uani 1 1 d . . . H10A H 0.3030 0.0858 0.2044 0.031 Uiso 1 1 calc R . . H10B H 0.3208 0.0211 0.2130 0.031 Uiso 1 1 calc R . . C101 C 0.0357(4) 0.0921(4) 0.0275(4) 0.042(2) Uani 1 1 d . . . H10C H 0.0395 0.0982 -0.0092 0.064 Uiso 1 1 calc R . . H10D H 0.0379 0.1278 0.0468 0.064 Uiso 1 1 calc R . . H10E H -0.0061 0.0742 0.0187 0.064 Uiso 1 1 calc R . . C102 C 0.2697(4) -0.3133(3) 0.1975(3) 0.0253(18) Uani 1 1 d . . . C103 C 0.3265(5) -0.4045(3) 0.2384(4) 0.049(3) Uani 1 1 d . . . H10F H 0.3271 -0.4449 0.2295 0.059 Uiso 1 1 calc R . . C104 C 0.3911(5) -0.3178(4) 0.2647(4) 0.048(2) Uani 1 1 d . . . H10G H 0.4344 -0.3008 0.2731 0.057 Uiso 1 1 calc R . . C105 C 0.3121(5) -0.3358(4) 0.3058(4) 0.051(3) Uani 1 1 d . . . H10H H 0.3038 -0.3315 0.3412 0.061 Uiso 1 1 calc R . . C106 C 0.2718(4) -0.3759(3) 0.1855(4) 0.038(2) Uani 1 1 d . . . H10I H 0.2293 -0.3930 0.1778 0.046 Uiso 1 1 calc R . . H10J H 0.2792 -0.3811 0.1502 0.046 Uiso 1 1 calc R . . C107 C 0.3922(5) -0.3793(4) 0.2511(4) 0.055(3) Uani 1 1 d . . . H10K H 0.4015 -0.3840 0.2167 0.066 Uiso 1 1 calc R . . H10L H 0.4271 -0.3983 0.2851 0.066 Uiso 1 1 calc R . . C108 C 0.3770(5) -0.3102(4) 0.3180(4) 0.054(3) Uani 1 1 d . . . H10M H 0.4119 -0.3280 0.3529 0.065 Uiso 1 1 calc R . . H10N H 0.3763 -0.2702 0.3265 0.065 Uiso 1 1 calc R . . C109 C 0.2581(4) -0.3072(3) 0.2537(3) 0.034(2) Uani 1 1 d . . . H10O H 0.2569 -0.2674 0.2627 0.041 Uiso 1 1 calc R . . H10P H 0.2154 -0.3238 0.2463 0.041 Uiso 1 1 calc R . . C110 C 0.3134(6) -0.3978(4) 0.2924(4) 0.063(3) Uani 1 1 d . . . H11A H 0.3480 -0.4167 0.3266 0.076 Uiso 1 1 calc R . . H11B H 0.2709 -0.4150 0.2847 0.076 Uiso 1 1 calc R . . C111 C 0.3367(4) -0.2891(3) 0.2101(3) 0.033(2) Uani 1 1 d . . . H11C H 0.3369 -0.2488 0.2174 0.039 Uiso 1 1 calc R . . H11D H 0.3455 -0.2947 0.1755 0.039 Uiso 1 1 calc R . . C112 C 0.0648(4) -0.3214(4) 0.0035(4) 0.045(2) Uani 1 1 d . . . H11E H 0.0395 -0.2970 -0.0297 0.068 Uiso 1 1 calc R . . H11F H 0.0351 -0.3412 0.0155 0.068 Uiso 1 1 calc R . . H11G H 0.0890 -0.3483 -0.0084 0.068 Uiso 1 1 calc R . . C113 C 0.3289(4) -0.1478(3) 0.1372(3) 0.034(2) Uani 1 1 d . . . H11H H 0.3568 -0.1334 0.1199 0.051 Uiso 1 1 calc R . . H11I H 0.2834 -0.1371 0.1125 0.051 Uiso 1 1 calc R . . H11J H 0.3322 -0.1884 0.1395 0.051 Uiso 1 1 calc R . . C114 C 0.4153(4) -0.1405(3) 0.2336(3) 0.034(2) Uani 1 1 d . . . H11K H 0.4447 -0.1306 0.2156 0.041 Uiso 1 1 calc R . . H11L H 0.4182 -0.1810 0.2408 0.041 Uiso 1 1 calc R . . C115 C 0.4344(4) -0.1098(3) 0.2897(3) 0.033(2) Uani 1 1 d . . . H11M H 0.4786 -0.1212 0.3185 0.040 Uiso 1 1 calc R . . H11N H 0.4350 -0.0694 0.2828 0.040 Uiso 1 1 calc R . . C116 C 0.4135(4) -0.1035(4) 0.3722(3) 0.038(2) Uani 1 1 d . . . H11O H 0.4529 -0.1247 0.3963 0.057 Uiso 1 1 calc R . . H11P H 0.3807 -0.1093 0.3869 0.057 Uiso 1 1 calc R . . H11Q H 0.4243 -0.0640 0.3744 0.057 Uiso 1 1 calc R . . C201 C 0.9454(8) 0.1781(7) 0.1231(6) 0.136(6) Uani 1 1 d DU . . H20A H 0.9710 0.1511 0.1131 0.204 Uiso 1 1 calc R . . H20B H 0.9651 0.2149 0.1273 0.204 Uiso 1 1 calc R . . H20C H 0.9005 0.1789 0.0919 0.204 Uiso 1 1 calc R . . O202 O 0.9448(5) 0.1634(4) 0.1741(5) 0.115(3) Uani 1 1 d DU . . C203 C 0.9195(8) 0.1984(6) 0.1974(6) 0.108(5) Uani 1 1 d DU . . H20D H 0.8737 0.2046 0.1682 0.130 Uiso 1 1 calc R . . H20E H 0.9426 0.2341 0.2018 0.130 Uiso 1 1 calc R . . C204 C 0.9186(8) 0.1869(6) 0.2532(7) 0.118(5) Uani 1 1 d DU . . H20F H 0.9377 0.2199 0.2782 0.141 Uiso 1 1 calc R . . H20G H 0.8720 0.1859 0.2451 0.141 Uiso 1 1 calc R . . O205 O 0.9444(6) 0.1461(6) 0.2846(6) 0.155(4) Uani 1 1 d DU . . C206 C 0.9357(8) 0.1319(7) 0.3338(7) 0.132(6) Uani 1 1 d DU . . H20H H 0.9239 0.0926 0.3317 0.198 Uiso 1 1 calc R . . H20I H 0.9008 0.1546 0.3352 0.198 Uiso 1 1 calc R . . H20J H 0.9764 0.1385 0.3693 0.198 Uiso 1 1 calc R . . C301 C 0.9093(10) 0.9877(8) 0.2329(9) 0.180(8) Uani 1 1 d DU . . H30C H 0.8717 0.9724 0.2370 0.269 Uiso 1 1 calc R . . H30D H 0.9281 1.0183 0.2607 0.269 Uiso 1 1 calc R . . H30E H 0.9423 0.9587 0.2411 0.269 Uiso 1 1 calc R . . O302 O 0.8904(15) 1.0060(14) 0.1791(11) 0.427(19) Uani 1 1 d DU . . C303 C 0.9289(12) 0.9941(12) 0.1548(12) 0.243(13) Uani 1 1 d DU . . H30F H 0.9478 0.9567 0.1678 0.292 Uiso 1 1 calc R . . H30G H 0.9654 1.0210 0.1683 0.292 Uiso 1 1 calc R . . C304 C 0.894(2) 0.9952(16) 0.0894(14) 0.44(3) Uani 1 1 d DU . . H30H H 0.9158 0.9667 0.0758 0.527 Uiso 1 1 calc R . . H30I H 0.8496 0.9813 0.0789 0.527 Uiso 1 1 calc R . . O305 O 0.8875(16) 1.0351(16) 0.0586(14) 0.413(17) Uani 1 1 d DU . . C306 C 0.839(2) 1.0729(19) 0.027(2) 0.53(4) Uani 1 1 d DU . . H30J H 0.7967 1.0581 0.0213 0.788 Uiso 1 1 calc R . . H30K H 0.8390 1.0796 -0.0110 0.788 Uiso 1 1 calc R . . H30L H 0.8476 1.1078 0.0493 0.788 Uiso 1 1 calc R . . C401 C 0.4632(10) 0.2441(7) 0.6092(9) 0.184(7) Uani 1 1 d DU . . H40C H 0.5094 0.2464 0.6175 0.276 Uiso 1 1 calc R . . H40D H 0.4544 0.2704 0.6343 0.276 Uiso 1 1 calc R . . H40E H 0.4360 0.2534 0.5678 0.276 Uiso 1 1 calc R . . O402 O 0.4491(6) 0.1909(5) 0.6203(5) 0.127(3) Uani 1 1 d DU . . C403 C 0.3907(8) 0.1945(7) 0.6193(8) 0.139(4) Uani 1 1 d DU . . H40F H 0.3566 0.1978 0.5782 0.166 Uiso 1 1 calc R . . H40G H 0.3884 0.2278 0.6413 0.166 Uiso 1 1 calc R . . C404 C 0.3798(8) 0.1422(7) 0.6476(7) 0.131(4) Uani 1 1 d DU . . H40H H 0.3330 0.1394 0.6387 0.157 Uiso 1 1 calc R . . H40I H 0.3914 0.1093 0.6309 0.157 Uiso 1 1 calc R . . O405 O 0.4145(6) 0.1430(5) 0.7034(6) 0.148(4) Uani 1 1 d DU . . C406 C 0.4114(8) 0.0968(6) 0.7371(7) 0.129(5) Uani 1 1 d DU . . H40J H 0.4342 0.1059 0.7791 0.193 Uiso 1 1 calc R . . H40K H 0.4324 0.0647 0.7288 0.193 Uiso 1 1 calc R . . H40L H 0.3657 0.0881 0.7266 0.193 Uiso 1 1 calc R . . C501 C 0.3021(17) 0.4189(11) 0.3344(13) 0.137(9) Uani 0.50 1 d PDU . . H50C H 0.2939 0.4198 0.2931 0.205 Uiso 0.50 1 calc PR . . H50D H 0.2761 0.3892 0.3403 0.205 Uiso 0.50 1 calc PR . . H50E H 0.3486 0.4121 0.3593 0.205 Uiso 0.50 1 calc PR . . O502 O 0.2851(12) 0.4674(9) 0.3489(10) 0.142(6) Uani 0.50 1 d PDU . . C503 C 0.2941(18) 0.4704(11) 0.4037(12) 0.152(7) Uani 0.50 1 d PDU . . H50F H 0.3295 0.4441 0.4269 0.183 Uiso 0.50 1 calc PR . . H50G H 0.2538 0.4568 0.4050 0.183 Uiso 0.50 1 calc PR . . C504 C 0.3106(15) 0.5245(12) 0.4346(14) 0.164(7) Uani 0.50 1 d PDU . . H50H H 0.3293 0.5171 0.4773 0.197 Uiso 0.50 1 calc PR . . H50I H 0.3454 0.5419 0.4268 0.197 Uiso 0.50 1 calc PR . . O505 O 0.2659(13) 0.5590(11) 0.4222(11) 0.183(7) Uani 0.50 1 d PDU . . C506 C 0.2685(19) 0.6103(12) 0.4469(17) 0.181(12) Uani 0.50 1 d PDU . . H50J H 0.2262 0.6289 0.4261 0.272 Uiso 0.50 1 calc PR . . H50K H 0.3027 0.6326 0.4437 0.272 Uiso 0.50 1 calc PR . . H50L H 0.2783 0.6058 0.4884 0.272 Uiso 0.50 1 calc PR . . 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 Se1 0.0270(5) 0.0179(4) 0.0228(3) -0.0031(3) 0.0119(3) 0.0025(3) U1 0.01371(15) 0.01575(13) 0.01738(13) -0.00177(11) 0.00558(11) 0.00184(11) O1 0.017(3) 0.022(3) 0.028(3) 0.006(2) 0.010(2) 0.003(2) O2 0.016(3) 0.028(3) 0.017(2) -0.004(2) 0.004(2) 0.001(2) O3 0.016(3) 0.017(2) 0.029(3) -0.010(2) 0.007(2) 0.000(2) O4 0.019(3) 0.029(3) 0.023(2) 0.002(2) 0.004(2) 0.004(2) O5 0.018(3) 0.025(3) 0.029(3) -0.001(2) 0.009(2) 0.000(2) N1 0.018(4) 0.018(3) 0.022(3) -0.003(3) 0.007(3) 0.001(3) C1 0.018(4) 0.024(4) 0.025(4) -0.002(3) 0.011(3) 0.006(3) C2 0.017(4) 0.023(4) 0.025(4) 0.001(3) 0.009(3) 0.004(3) C3 0.018(4) 0.023(4) 0.020(3) 0.000(3) 0.010(3) -0.003(3) C4 0.020(4) 0.027(4) 0.019(3) 0.004(3) 0.011(3) 0.003(3) C5 0.029(5) 0.037(5) 0.030(4) 0.015(4) 0.015(4) 0.000(4) C6 0.021(5) 0.049(5) 0.034(4) 0.005(4) 0.012(4) -0.011(4) C7 0.015(4) 0.036(4) 0.027(4) 0.003(4) 0.009(3) 0.002(4) C8 0.015(4) 0.030(4) 0.020(4) 0.000(3) 0.004(3) 0.007(3) C9 0.015(4) 0.023(4) 0.017(3) -0.002(3) 0.006(3) 0.003(3) C10 0.013(4) 0.019(4) 0.020(3) 0.001(3) 0.004(3) 0.004(3) C11 0.014(4) 0.019(4) 0.023(4) -0.002(3) 0.007(3) 0.000(3) C12 0.032(5) 0.022(4) 0.022(4) -0.001(3) 0.014(4) 0.000(3) C13 0.021(5) 0.021(4) 0.023(4) 0.000(3) 0.004(3) 0.001(3) C14 0.016(4) 0.020(4) 0.030(4) -0.001(3) 0.010(3) 0.002(3) C15 0.009(4) 0.028(4) 0.030(4) -0.009(3) 0.006(3) 0.000(3) C16 0.024(5) 0.031(5) 0.049(5) -0.020(4) 0.014(4) -0.002(4) C17 0.021(5) 0.023(4) 0.032(4) -0.012(3) 0.008(4) -0.004(3) C18 0.028(5) 0.023(4) 0.058(5) -0.008(4) 0.021(4) -0.005(4) C19 0.047(5) 0.045(4) 0.086(5) -0.007(4) 0.029(4) 0.001(4) C20 0.064(5) 0.056(5) 0.100(5) -0.012(4) 0.033(4) -0.006(4) C21 0.043(4) 0.045(4) 0.084(5) -0.010(4) 0.027(4) 0.005(4) C22 0.029(5) 0.023(4) 0.018(3) -0.001(3) 0.010(3) -0.002(3) C23 0.038(6) 0.049(5) 0.036(5) 0.027(4) 0.015(4) 0.004(5) C24 0.061(7) 0.069(7) 0.047(5) 0.036(5) 0.044(5) 0.053(6) C25 0.035(6) 0.038(5) 0.053(6) -0.008(5) -0.002(5) 0.009(4) C26 0.030(6) 0.049(6) 0.052(5) 0.029(5) 0.017(4) 0.008(4) C27 0.057(7) 0.036(5) 0.037(5) -0.001(4) 0.003(5) 0.016(5) C28 0.026(6) 0.056(6) 0.081(7) 0.048(6) 0.009(5) 0.003(5) C29 0.032(6) 0.038(5) 0.044(5) -0.008(4) -0.006(4) 0.015(4) C30 0.051(7) 0.073(7) 0.027(4) 0.013(5) 0.012(4) 0.038(6) C31 0.054(6) 0.043(5) 0.037(5) 0.009(4) 0.030(5) 0.025(5) C32 0.038(6) 0.083(8) 0.060(6) 0.046(6) 0.008(5) -0.020(6) C33 0.017(4) 0.018(4) 0.023(4) -0.002(3) 0.010(3) -0.003(3) C34 0.013(4) 0.035(5) 0.037(4) -0.002(4) 0.007(4) -0.003(4) C35 0.021(5) 0.023(4) 0.038(4) 0.003(4) 0.015(4) 0.005(3) C36 0.029(5) 0.047(5) 0.024(4) 0.004(4) 0.018(4) -0.001(4) C37 0.021(5) 0.018(4) 0.036(4) -0.003(3) 0.011(4) 0.001(3) C38 0.018(5) 0.045(5) 0.033(4) 0.006(4) 0.014(4) 0.003(4) C39 0.021(5) 0.041(5) 0.033(4) -0.007(4) 0.016(4) -0.001(4) C40 0.022(5) 0.038(5) 0.027(4) 0.007(4) 0.013(4) 0.001(4) C41 0.025(5) 0.035(5) 0.052(5) 0.012(4) 0.025(4) 0.001(4) C42 0.022(4) 0.016(4) 0.027(4) -0.004(3) 0.012(3) -0.002(3) C43 0.021(5) 0.034(4) 0.022(4) 0.006(3) 0.003(3) 0.005(4) C44 0.021(5) 0.020(4) 0.031(4) -0.014(3) 0.011(3) 0.003(3) C45 0.031(5) 0.027(4) 0.036(4) -0.014(4) 0.011(4) 0.008(4) C46 0.042(6) 0.036(5) 0.031(4) -0.005(4) 0.024(4) 0.000(4) C47 0.035(5) 0.048(5) 0.021(4) -0.005(4) 0.008(4) 0.009(4) C48 0.032(5) 0.031(4) 0.037(4) -0.012(4) 0.014(4) -0.001(4) C49 0.045(6) 0.033(5) 0.030(4) -0.003(4) 0.019(4) 0.009(4) C50 0.023(5) 0.032(5) 0.050(5) -0.007(4) 0.017(4) 0.000(4) C51 0.037(6) 0.041(5) 0.029(4) -0.005(4) 0.013(4) 0.004(4) C52 0.036(6) 0.047(5) 0.031(4) 0.008(4) 0.012(4) 0.021(4) C53 0.036(5) 0.027(4) 0.030(4) -0.007(4) 0.012(4) 0.004(4) C54 0.090(8) 0.090(8) 0.193(10) -0.009(7) 0.054(7) -0.018(7) C55 0.040(6) 0.033(5) 0.022(4) 0.000(4) 0.007(4) 0.007(4) C56 0.024(5) 0.040(5) 0.028(4) -0.008(4) 0.006(4) 0.007(4) C57 0.011(4) 0.046(5) 0.030(4) -0.001(4) 0.003(3) 0.002(4) C58 0.034(5) 0.025(4) 0.043(5) -0.013(4) 0.019(4) -0.011(4) U2 0.01433(15) 0.01456(13) 0.01462(12) -0.00079(11) 0.00548(11) 0.00078(11) O6 0.017(3) 0.021(3) 0.018(2) 0.002(2) 0.007(2) 0.001(2) O7 0.019(3) 0.022(3) 0.016(2) -0.001(2) 0.007(2) 0.000(2) O8 0.020(3) 0.016(2) 0.021(2) -0.008(2) 0.008(2) 0.002(2) O9 0.021(3) 0.029(3) 0.027(3) -0.002(2) 0.014(2) 0.002(2) O10 0.017(3) 0.030(3) 0.027(3) 0.005(2) 0.009(2) 0.002(2) N2 0.022(4) 0.016(3) 0.016(3) 0.002(2) 0.007(3) 0.001(3) C59 0.013(4) 0.024(4) 0.018(3) -0.005(3) 0.003(3) -0.006(3) C60 0.016(4) 0.018(4) 0.023(4) -0.006(3) 0.007(3) -0.007(3) C61 0.017(4) 0.013(3) 0.024(4) -0.004(3) 0.010(3) -0.002(3) C62 0.018(4) 0.012(3) 0.023(4) 0.006(3) 0.008(3) 0.003(3) C63 0.024(4) 0.024(4) 0.024(3) -0.001(3) 0.012(3) -0.004(3) C64 0.015(4) 0.028(4) 0.026(3) -0.003(3) 0.009(3) -0.005(3) C65 0.019(4) 0.025(4) 0.018(3) -0.002(3) 0.002(3) -0.005(3) C66 0.019(4) 0.019(4) 0.020(3) 0.002(3) 0.006(3) -0.001(3) C67 0.021(5) 0.017(4) 0.017(3) -0.002(3) 0.004(3) 0.000(3) C68 0.020(4) 0.017(4) 0.010(3) -0.002(3) 0.002(3) 0.004(3) C69 0.016(4) 0.021(4) 0.013(3) 0.004(3) 0.003(3) 0.001(3) C70 0.030(5) 0.021(4) 0.021(4) 0.004(3) 0.008(3) -0.005(3) C71 0.019(5) 0.030(4) 0.025(4) 0.014(3) 0.002(3) 0.009(4) C72 0.013(4) 0.022(4) 0.030(4) -0.002(3) 0.006(3) -0.006(3) C73 0.022(5) 0.024(4) 0.014(3) -0.003(3) 0.001(3) 0.001(3) C74 0.022(4) 0.022(4) 0.023(4) -0.006(3) 0.013(3) 0.001(3) C75 0.014(4) 0.023(4) 0.022(3) -0.004(3) 0.010(3) -0.002(3) C76 0.025(5) 0.020(4) 0.027(4) -0.006(3) 0.014(3) -0.002(3) C77 0.033(5) 0.020(4) 0.033(4) -0.013(3) 0.017(4) -0.004(4) C78 0.031(5) 0.030(4) 0.027(4) -0.015(4) 0.010(4) -0.005(4) C79 0.028(5) 0.035(5) 0.016(3) -0.005(3) 0.006(3) 0.001(4) C80 0.018(4) 0.017(4) 0.022(4) 0.003(3) 0.006(3) 0.004(3) C81 0.042(6) 0.047(5) 0.018(4) 0.010(4) 0.011(4) -0.004(4) C82 0.028(5) 0.032(4) 0.024(4) 0.002(4) 0.007(4) 0.003(4) C83 0.027(5) 0.025(4) 0.030(4) 0.006(4) 0.003(4) -0.004(4) C84 0.025(5) 0.038(5) 0.021(4) 0.004(4) 0.005(3) -0.004(4) C85 0.031(5) 0.032(5) 0.030(4) 0.013(4) 0.001(4) 0.002(4) C86 0.024(5) 0.037(5) 0.034(4) 0.009(4) 0.004(4) 0.006(4) C87 0.023(5) 0.019(4) 0.029(4) -0.003(3) 0.007(3) -0.005(3) C88 0.029(5) 0.041(5) 0.025(4) -0.003(4) -0.005(4) 0.008(4) C89 0.027(5) 0.029(4) 0.018(3) 0.004(3) 0.009(3) 0.001(4) C90 0.018(5) 0.063(6) 0.037(4) -0.001(4) 0.013(4) -0.003(4) C91 0.021(4) 0.032(4) 0.009(3) 0.004(3) 0.002(3) 0.000(3) C92 0.024(5) 0.031(4) 0.028(4) 0.012(4) 0.011(4) -0.005(4) C93 0.020(5) 0.038(5) 0.020(4) 0.001(3) 0.002(3) -0.007(4) C94 0.029(5) 0.035(5) 0.036(4) 0.000(4) 0.021(4) 0.005(4) C95 0.021(5) 0.027(4) 0.026(4) 0.003(3) 0.002(3) 0.001(3) C96 0.024(5) 0.040(5) 0.033(4) 0.001(4) 0.010(4) -0.006(4) C97 0.020(5) 0.046(5) 0.036(4) 0.013(4) 0.009(4) -0.003(4) C98 0.031(5) 0.027(4) 0.022(4) -0.006(3) 0.015(4) -0.001(4) C99 0.029(5) 0.045(5) 0.033(4) 0.003(4) 0.019(4) -0.007(4) C100 0.031(5) 0.028(4) 0.019(4) 0.002(3) 0.012(3) -0.003(4) C101 0.027(5) 0.042(5) 0.047(5) 0.020(4) 0.005(4) 0.003(4) C102 0.033(5) 0.020(4) 0.023(4) 0.000(3) 0.012(4) 0.008(4) C103 0.067(8) 0.023(4) 0.051(6) -0.001(4) 0.021(5) 0.028(5) C104 0.037(6) 0.042(5) 0.049(5) -0.005(5) 0.005(5) 0.015(4) C105 0.071(8) 0.052(6) 0.032(5) 0.012(4) 0.025(5) 0.028(6) C106 0.041(6) 0.026(4) 0.047(5) 0.000(4) 0.019(4) 0.006(4) C107 0.041(7) 0.055(6) 0.058(6) 0.000(5) 0.012(5) 0.028(5) C108 0.057(7) 0.057(6) 0.027(5) 0.002(4) -0.001(5) 0.030(6) C109 0.036(5) 0.035(5) 0.035(4) 0.002(4) 0.019(4) 0.008(4) C110 0.089(9) 0.038(6) 0.058(6) 0.027(5) 0.029(6) 0.029(6) C111 0.032(5) 0.027(4) 0.038(4) -0.002(4) 0.015(4) 0.008(4) C112 0.041(6) 0.043(5) 0.040(5) -0.019(4) 0.007(4) -0.008(4) C113 0.041(6) 0.043(5) 0.025(4) -0.005(4) 0.021(4) 0.002(4) C114 0.023(5) 0.043(5) 0.040(5) -0.004(4) 0.017(4) 0.009(4) C115 0.019(5) 0.046(5) 0.038(4) 0.005(4) 0.014(4) -0.006(4) C116 0.027(5) 0.062(6) 0.025(4) -0.004(4) 0.011(4) -0.002(4) C201 0.130(10) 0.141(10) 0.124(9) 0.028(8) 0.045(7) -0.009(8) O202 0.106(5) 0.125(5) 0.124(5) 0.024(4) 0.060(4) 0.018(4) C203 0.110(6) 0.085(6) 0.104(6) -0.013(4) 0.023(4) 0.011(4) C204 0.118(7) 0.106(7) 0.137(7) -0.003(5) 0.064(5) -0.001(5) O205 0.155(6) 0.168(6) 0.146(6) -0.001(4) 0.069(4) 0.047(4) C206 0.117(9) 0.174(10) 0.131(9) -0.013(8) 0.079(8) 0.011(8) C301 0.185(12) 0.146(11) 0.177(11) 0.041(9) 0.051(8) 0.004(8) O302 0.427(19) 0.428(19) 0.427(19) -0.002(5) 0.188(9) 0.002(5) C303 0.243(13) 0.242(14) 0.245(13) -0.002(5) 0.107(7) -0.002(5) C304 0.44(3) 0.44(3) 0.44(3) 0.000(5) 0.193(14) -0.001(5) O305 0.412(17) 0.415(17) 0.416(17) 0.003(5) 0.184(9) -0.001(5) C306 0.52(4) 0.52(4) 0.53(4) -0.003(10) 0.23(2) 0.000(10) C401 0.183(10) 0.167(10) 0.174(10) -0.010(8) 0.052(7) 0.006(8) O402 0.117(5) 0.130(5) 0.133(5) 0.005(4) 0.054(4) 0.001(4) C403 0.130(5) 0.145(5) 0.144(5) -0.001(4) 0.063(4) 0.008(4) C404 0.123(5) 0.134(5) 0.136(5) -0.009(4) 0.058(4) 0.009(4) O405 0.137(5) 0.161(5) 0.153(5) -0.010(4) 0.069(4) 0.011(4) C406 0.141(9) 0.101(8) 0.156(9) -0.005(7) 0.076(7) -0.020(7) C501 0.163(15) 0.114(14) 0.120(14) -0.050(12) 0.050(12) -0.019(13) O502 0.156(9) 0.137(9) 0.140(9) 0.003(7) 0.071(7) 0.000(7) C503 0.160(9) 0.150(9) 0.151(9) 0.005(7) 0.072(7) 0.001(7) C504 0.173(9) 0.166(9) 0.161(9) 0.007(7) 0.080(7) 0.012(7) O505 0.194(10) 0.180(10) 0.177(9) 0.000(7) 0.083(7) 0.008(7) C506 0.207(16) 0.145(16) 0.186(16) -0.002(14) 0.080(13) -0.014(14) _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 Se1 U2 2.8157(7) . ? Se1 U1 2.8303(7) . ? U1 O1 2.161(5) . ? U1 O3 2.185(4) . ? U1 O2 2.189(4) . ? U1 N1 2.556(6) . ? U1 O4 2.606(5) . ? U1 O5 2.677(5) . ? O1 C3 1.352(8) . ? O2 C10 1.366(8) . ? O3 C17 1.338(8) . ? O4 C56 1.437(9) . ? O4 C55 1.442(8) . ? O5 C58 1.420(8) . ? O5 C57 1.435(8) . ? N1 C15 1.494(8) . ? N1 C1 1.509(9) . ? N1 C8 1.516(9) . ? C1 C2 1.498(10) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.382(10) . ? C2 C3 1.419(10) . ? C3 C4 1.415(10) . ? C4 C5 1.393(10) . ? C4 C22 1.539(10) . ? C5 C6 1.386(11) . ? C5 H5A 0.9500 . ? C6 C7 1.383(11) . ? C6 C32 1.520(11) . ? C7 H7A 0.9500 . ? C8 C9 1.482(9) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.396(10) . ? C9 C14 1.412(9) . ? C10 C11 1.412(9) . ? C11 C12 1.399(10) . ? C11 C33 1.525(10) . ? C12 C13 1.404(10) . ? C12 H12A 0.9500 . ? C13 C14 1.363(10) . ? C13 C43 1.511(9) . ? C14 H14A 0.9500 . ? C15 C16 1.498(10) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C21 1.395(12) . ? C16 C17 1.408(11) . ? C17 C18 1.429(10) . ? C18 C19 1.385(12) . ? C18 C44 1.534(11) . ? C19 C20 1.372(14) . ? C19 H19A 0.9500 . ? C20 C21 1.400(14) . ? C20 C54 1.522(16) . ? C21 H21A 0.9500 . ? C22 C29 1.507(10) . ? C22 C31 1.518(10) . ? C22 C26 1.536(10) . ? C23 C30 1.493(12) . ? C23 C27 1.500(12) . ? C23 C26 1.542(11) . ? C23 H23A 1.0000 . ? C24 C27 1.516(13) . ? C24 C28 1.521(14) . ? C24 C31 1.554(11) . ? C24 H24A 1.0000 . ? C25 C30 1.495(13) . ? C25 C28 1.502(14) . ? C25 C29 1.535(11) . ? C25 H25A 1.0000 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C42 1.546(9) . ? C33 C37 1.550(9) . ? C33 C40 1.553(9) . ? C34 C37 1.519(10) . ? C34 C41 1.520(10) . ? C34 C38 1.525(11) . ? C34 H34A 1.0000 . ? C35 C39 1.516(10) . ? C35 C38 1.518(10) . ? C35 C42 1.523(10) . ? C35 H35A 1.0000 . ? C36 C39 1.524(11) . ? C36 C40 1.528(10) . ? C36 C41 1.530(11) . ? C36 H36A 1.0000 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C51 1.527(10) . ? C44 C53 1.531(10) . ? C44 C48 1.550(10) . ? C45 C52 1.509(10) . ? C45 C49 1.522(11) . ? C45 C48 1.545(11) . ? C45 H45A 1.0000 . ? C46 C49 1.521(11) . ? C46 C50 1.529(11) . ? C46 C53 1.546(11) . ? C46 H46A 1.0000 . ? C47 C50 1.521(11) . ? C47 C52 1.545(11) . ? C47 C51 1.547(11) . ? C47 H47A 1.0000 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 C57 1.484(11) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? U2 O7 2.159(4) . ? U2 O8 2.186(4) . ? U2 O6 2.191(4) . ? U2 N2 2.551(6) . ? U2 O10 2.613(5) . ? U2 O9 2.690(5) . ? O6 C61 1.352(8) . ? O7 C68 1.362(8) . ? O8 C75 1.357(8) . ? O9 C114 1.424(9) . ? O9 C113 1.442(8) . ? O10 C116 1.438(8) . ? O10 C115 1.439(9) . ? N2 C59 1.490(8) . ? N2 C66 1.491(8) . ? N2 C73 1.506(8) . ? C59 C60 1.512(9) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 C65 1.384(10) . ? C60 C61 1.406(9) . ? C61 C62 1.423(9) . ? C62 C63 1.392(10) . ? C62 C80 1.520(9) . ? C63 C64 1.386(10) . ? C63 H63A 0.9500 . ? C64 C65 1.386(9) . ? C64 C90 1.504(10) . ? C65 H65A 0.9500 . ? C66 C67 1.517(9) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C72 1.388(10) . ? C67 C68 1.410(10) . ? C68 C69 1.406(9) . ? C69 C70 1.387(10) . ? C69 C91 1.544(10) . ? C70 C71 1.370(11) . ? C70 H70A 0.9500 . ? C71 C72 1.395(10) . ? C71 C101 1.515(10) . ? C72 H72A 0.9500 . ? C73 C74 1.498(9) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C79 1.386(10) . ? C74 C75 1.389(10) . ? C75 C76 1.437(9) . ? C76 C77 1.406(10) . ? C76 C102 1.526(10) . ? C77 C78 1.401(11) . ? C77 H77A 0.9500 . ? C78 C79 1.375(10) . ? C78 C112 1.508(10) . ? C79 H79A 0.9500 . ? C80 C84 1.533(10) . ? C80 C87 1.542(10) . ? C80 C89 1.563(10) . ? C81 C88 1.532(11) . ? C81 C84 1.538(10) . ? C81 C85 1.548(11) . ? C81 H81A 1.0000 . ? C82 C85 1.523(11) . ? C82 C86 1.525(11) . ? C82 C89 1.548(10) . ? C82 H82A 1.0000 . ? C83 C86 1.534(11) . ? C83 C88 1.536(11) . ? C83 C87 1.538(10) . ? C83 H83A 1.0000 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 C95 1.534(10) . ? C91 C98 1.547(10) . ? C91 C100 1.559(9) . ? C92 C99 1.511(11) . ? C92 C96 1.525(10) . ? C92 C95 1.540(10) . ? C92 H92A 1.0000 . ? C93 C97 1.513(11) . ? C93 C96 1.528(10) . ? C93 C100 1.535(10) . ? C93 H93A 1.0000 . ? C94 C97 1.531(10) . ? C94 C98 1.535(11) . ? C94 C99 1.537(11) . ? C94 H94A 1.0000 . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? C101 H10C 0.9800 . ? C101 H10D 0.9800 . ? C101 H10E 0.9800 . ? C102 C111 1.532(11) . ? C102 C106 1.545(10) . ? C102 C109 1.563(10) . ? C103 C107 1.514(14) . ? C103 C110 1.532(13) . ? C103 C106 1.534(12) . ? C103 H10F 1.0000 . ? C104 C107 1.527(12) . ? C104 C108 1.530(13) . ? C104 C111 1.554(11) . ? C104 H10G 1.0000 . ? C105 C108 1.504(14) . ? C105 C109 1.518(11) . ? C105 C110 1.536(12) . ? C105 H10H 1.0000 . ? C106 H10I 0.9900 . ? C106 H10J 0.9900 . ? C107 H10K 0.9900 . ? C107 H10L 0.9900 . ? C108 H10M 0.9900 . ? C108 H10N 0.9900 . ? C109 H10O 0.9900 . ? C109 H10P 0.9900 . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C112 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? C113 H11J 0.9800 . ? C114 C115 1.488(10) . ? C114 H11K 0.9900 . ? C114 H11L 0.9900 . ? C115 H11M 0.9900 . ? C115 H11N 0.9900 . ? C116 H11O 0.9800 . ? C116 H11P 0.9800 . ? C116 H11Q 0.9800 . ? C201 O202 1.343(12) . ? C201 H20A 0.9800 . ? C201 H20B 0.9800 . ? C201 H20C 0.9800 . ? O202 C203 1.301(12) . ? C203 C204 1.450(14) . ? C203 H20D 0.9900 . ? C203 H20E 0.9900 . ? C204 O205 1.239(13) . ? C204 H20F 0.9900 . ? C204 H20G 0.9900 . ? O205 C206 1.386(13) . ? C206 H20H 0.9800 . ? C206 H20I 0.9800 . ? C206 H20J 0.9800 . ? C301 O302 1.311(17) . ? C301 H30C 0.9800 . ? C301 H30D 0.9800 . ? C301 H30E 0.9800 . ? O302 C303 1.31(5) . ? C303 C304 1.49(2) . ? C303 H30F 0.9900 . ? C303 H30G 0.9900 . ? C304 O305 1.21(5) . ? C304 H30H 0.9900 . ? C304 H30I 0.9900 . ? O305 C306 1.38(6) . ? C306 H30J 0.9800 . ? C306 H30K 0.9800 . ? C306 H30L 0.9800 . ? C401 O402 1.381(15) . ? C401 H40C 0.9800 . ? C401 H40D 0.9800 . ? C401 H40E 0.9800 . ? O402 C403 1.32(3) . ? C403 C404 1.525(16) . ? C403 H40F 0.9900 . ? C403 H40G 0.9900 . ? C404 O405 1.280(14) . ? C404 H40H 0.9900 . ? C404 H40I 0.9900 . ? O405 C406 1.423(14) . ? C406 H40J 0.9800 . ? C406 H40K 0.9800 . ? C406 H40L 0.9800 . ? C501 O502 1.332(14) . ? C501 H50C 0.9800 . ? C501 H50D 0.9800 . ? C501 H50E 0.9800 . ? O502 C503 1.311(14) . ? C503 C504 1.481(15) . ? C503 H50F 0.9900 . ? C503 H50G 0.9900 . ? C504 O505 1.244(14) . ? C504 H50H 0.9900 . ? C504 H50I 0.9900 . ? O505 C506 1.373(14) . ? C506 H50J 0.9800 . ? C506 H50K 0.9800 . ? C506 H50L 0.9800 . ? 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 U2 Se1 U1 174.17(3) . . ? O1 U1 O3 85.08(18) . . ? O1 U1 O2 151.26(18) . . ? O3 U1 O2 83.65(17) . . ? O1 U1 N1 75.52(18) . . ? O3 U1 N1 77.62(17) . . ? O2 U1 N1 76.27(18) . . ? O1 U1 O4 75.41(17) . . ? O3 U1 O4 96.41(16) . . ? O2 U1 O4 132.11(17) . . ? N1 U1 O4 150.71(17) . . ? O1 U1 O5 134.49(16) . . ? O3 U1 O5 107.17(16) . . ? O2 U1 O5 74.20(16) . . ? N1 U1 O5 149.27(16) . . ? O4 U1 O5 59.99(15) . . ? O1 U1 Se1 92.75(12) . . ? O3 U1 Se1 165.91(12) . . ? O2 U1 Se1 91.83(12) . . ? N1 U1 Se1 88.35(12) . . ? O4 U1 Se1 96.51(11) . . ? O5 U1 Se1 84.25(10) . . ? C3 O1 U1 144.8(4) . . ? C10 O2 U1 142.0(4) . . ? C17 O3 U1 135.9(4) . . ? C56 O4 C55 112.1(6) . . ? C56 O4 U1 110.7(4) . . ? C55 O4 U1 115.9(4) . . ? C58 O5 C57 112.1(6) . . ? C58 O5 U1 120.1(4) . . ? C57 O5 U1 121.9(4) . . ? C15 N1 C1 110.9(5) . . ? C15 N1 C8 109.1(5) . . ? C1 N1 C8 105.7(5) . . ? C15 N1 U1 116.0(4) . . ? C1 N1 U1 108.2(4) . . ? C8 N1 U1 106.5(4) . . ? C2 C1 N1 116.4(6) . . ? C2 C1 H1A 108.2 . . ? N1 C1 H1A 108.2 . . ? C2 C1 H1B 108.2 . . ? N1 C1 H1B 108.2 . . ? H1A C1 H1B 107.3 . . ? C7 C2 C3 120.3(7) . . ? C7 C2 C1 120.1(6) . . ? C3 C2 C1 119.6(6) . . ? O1 C3 C4 123.3(6) . . ? O1 C3 C2 117.3(6) . . ? C4 C3 C2 119.4(7) . . ? C5 C4 C3 117.0(7) . . ? C5 C4 C22 120.1(6) . . ? C3 C4 C22 122.9(6) . . ? C6 C5 C4 124.4(7) . . ? C6 C5 H5A 117.8 . . ? C4 C5 H5A 117.8 . . ? C7 C6 C5 117.4(7) . . ? C7 C6 C32 121.7(8) . . ? C5 C6 C32 120.9(7) . . ? C2 C7 C6 121.5(7) . . ? C2 C7 H7A 119.3 . . ? C6 C7 H7A 119.3 . . ? C9 C8 N1 115.1(6) . . ? C9 C8 H8A 108.5 . . ? N1 C8 H8A 108.5 . . ? C9 C8 H8B 108.5 . . ? N1 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C10 C9 C14 118.4(6) . . ? C10 C9 C8 122.0(6) . . ? C14 C9 C8 119.6(6) . . ? O2 C10 C9 116.3(6) . . ? O2 C10 C11 122.0(6) . . ? C9 C10 C11 121.6(6) . . ? C12 C11 C10 116.5(6) . . ? C12 C11 C33 120.7(6) . . ? C10 C11 C33 122.8(6) . . ? C11 C12 C13 123.4(7) . . ? C11 C12 H12A 118.3 . . ? C13 C12 H12A 118.3 . . ? C14 C13 C12 117.8(7) . . ? C14 C13 C43 121.4(7) . . ? C12 C13 C43 120.8(7) . . ? C13 C14 C9 122.2(7) . . ? C13 C14 H14A 118.9 . . ? C9 C14 H14A 118.9 . . ? N1 C15 C16 119.9(6) . . ? N1 C15 H15A 107.4 . . ? C16 C15 H15A 107.4 . . ? N1 C15 H15B 107.4 . . ? C16 C15 H15B 107.4 . . ? H15A C15 H15B 106.9 . . ? C21 C16 C17 121.1(8) . . ? C21 C16 C15 117.3(8) . . ? C17 C16 C15 120.9(7) . . ? O3 C17 C16 118.9(6) . . ? O3 C17 C18 122.4(7) . . ? C16 C17 C18 118.7(7) . . ? C19 C18 C17 117.0(8) . . ? C19 C18 C44 120.2(7) . . ? C17 C18 C44 122.8(7) . . ? C20 C19 C18 124.2(10) . . ? C20 C19 H19A 117.9 . . ? C18 C19 H19A 117.9 . . ? C19 C20 C21 118.3(10) . . ? C19 C20 C54 121.0(11) . . ? C21 C20 C54 120.0(11) . . ? C16 C21 C20 119.3(10) . . ? C16 C21 H21A 120.4 . . ? C20 C21 H21A 120.4 . . ? C29 C22 C31 110.7(7) . . ? C29 C22 C26 107.3(7) . . ? C31 C22 C26 106.1(6) . . ? C29 C22 C4 110.8(6) . . ? C31 C22 C4 110.7(6) . . ? C26 C22 C4 111.1(6) . . ? C30 C23 C27 109.9(8) . . ? C30 C23 C26 108.6(8) . . ? C27 C23 C26 109.2(7) . . ? C30 C23 H23A 109.7 . . ? C27 C23 H23A 109.7 . . ? C26 C23 H23A 109.7 . . ? C27 C24 C28 110.0(7) . . ? C27 C24 C31 109.0(8) . . ? C28 C24 C31 109.5(7) . . ? C27 C24 H24A 109.5 . . ? C28 C24 H24A 109.5 . . ? C31 C24 H24A 109.5 . . ? C30 C25 C28 108.8(7) . . ? C30 C25 C29 109.9(8) . . ? C28 C25 C29 109.9(8) . . ? C30 C25 H25A 109.4 . . ? C28 C25 H25A 109.4 . . ? C29 C25 H25A 109.4 . . ? C22 C26 C23 111.6(7) . . ? C22 C26 H26A 109.3 . . ? C23 C26 H26A 109.3 . . ? C22 C26 H26B 109.3 . . ? C23 C26 H26B 109.3 . . ? H26A C26 H26B 108.0 . . ? C23 C27 C24 108.8(7) . . ? C23 C27 H27A 109.9 . . ? C24 C27 H27A 109.9 . . ? C23 C27 H27B 109.9 . . ? C24 C27 H27B 109.9 . . ? H27A C27 H27B 108.3 . . ? C25 C28 C24 109.4(8) . . ? C25 C28 H28A 109.8 . . ? C24 C28 H28A 109.8 . . ? C25 C28 H28B 109.8 . . ? C24 C28 H28B 109.8 . . ? H28A C28 H28B 108.3 . . ? C22 C29 C25 110.6(7) . . ? C22 C29 H29A 109.5 . . ? C25 C29 H29A 109.5 . . ? C22 C29 H29B 109.5 . . ? C25 C29 H29B 109.5 . . ? H29A C29 H29B 108.1 . . ? C23 C30 C25 110.8(7) . . ? C23 C30 H30A 109.5 . . ? C25 C30 H30A 109.5 . . ? C23 C30 H30B 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 108.1 . . ? C22 C31 C24 110.3(6) . . ? C22 C31 H31A 109.6 . . ? C24 C31 H31A 109.6 . . ? C22 C31 H31B 109.6 . . ? C24 C31 H31B 109.6 . . ? H31A C31 H31B 108.1 . . ? C6 C32 H32A 109.5 . . ? C6 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C6 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C11 C33 C42 112.0(6) . . ? C11 C33 C37 109.4(6) . . ? C42 C33 C37 109.4(6) . . ? C11 C33 C40 113.7(6) . . ? C42 C33 C40 105.6(6) . . ? C37 C33 C40 106.5(6) . . ? C37 C34 C41 109.5(6) . . ? C37 C34 C38 109.0(6) . . ? C41 C34 C38 109.6(7) . . ? C37 C34 H34A 109.5 . . ? C41 C34 H34A 109.5 . . ? C38 C34 H34A 109.5 . . ? C39 C35 C38 109.8(6) . . ? C39 C35 C42 109.9(6) . . ? C38 C35 C42 109.2(6) . . ? C39 C35 H35A 109.3 . . ? C38 C35 H35A 109.3 . . ? C42 C35 H35A 109.3 . . ? C39 C36 C40 110.1(6) . . ? C39 C36 C41 109.1(6) . . ? C40 C36 C41 109.8(6) . . ? C39 C36 H36A 109.3 . . ? C40 C36 H36A 109.3 . . ? C41 C36 H36A 109.3 . . ? C34 C37 C33 111.5(6) . . ? C34 C37 H37A 109.3 . . ? C33 C37 H37A 109.3 . . ? C34 C37 H37B 109.3 . . ? C33 C37 H37B 109.3 . . ? H37A C37 H37B 108.0 . . ? C35 C38 C34 110.2(6) . . ? C35 C38 H38A 109.6 . . ? C34 C38 H38A 109.6 . . ? C35 C38 H38B 109.6 . . ? C34 C38 H38B 109.6 . . ? H38A C38 H38B 108.1 . . ? C35 C39 C36 108.8(6) . . ? C35 C39 H39A 109.9 . . ? C36 C39 H39A 109.9 . . ? C35 C39 H39B 109.9 . . ? C36 C39 H39B 109.9 . . ? H39A C39 H39B 108.3 . . ? C36 C40 C33 111.5(6) . . ? C36 C40 H40A 109.3 . . ? C33 C40 H40A 109.3 . . ? C36 C40 H40B 109.3 . . ? C33 C40 H40B 109.3 . . ? H40A C40 H40B 108.0 . . ? C34 C41 C36 109.1(6) . . ? C34 C41 H41A 109.9 . . ? C36 C41 H41A 109.9 . . ? C34 C41 H41B 109.9 . . ? C36 C41 H41B 109.9 . . ? H41A C41 H41B 108.3 . . ? C35 C42 C33 111.4(6) . . ? C35 C42 H42A 109.3 . . ? C33 C42 H42A 109.3 . . ? C35 C42 H42B 109.3 . . ? C33 C42 H42B 109.3 . . ? H42A C42 H42B 108.0 . . ? C13 C43 H43A 109.5 . . ? C13 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C13 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C51 C44 C53 110.7(6) . . ? C51 C44 C18 110.9(6) . . ? C53 C44 C18 109.2(6) . . ? C51 C44 C48 106.9(6) . . ? C53 C44 C48 107.2(6) . . ? C18 C44 C48 111.9(6) . . ? C52 C45 C49 109.4(7) . . ? C52 C45 C48 109.2(6) . . ? C49 C45 C48 109.4(7) . . ? C52 C45 H45A 109.6 . . ? C49 C45 H45A 109.6 . . ? C48 C45 H45A 109.6 . . ? C49 C46 C50 109.7(7) . . ? C49 C46 C53 108.2(7) . . ? C50 C46 C53 109.5(6) . . ? C49 C46 H46A 109.8 . . ? C50 C46 H46A 109.8 . . ? C53 C46 H46A 109.8 . . ? C50 C47 C52 109.8(6) . . ? C50 C47 C51 110.1(7) . . ? C52 C47 C51 107.6(7) . . ? C50 C47 H47A 109.8 . . ? C52 C47 H47A 109.8 . . ? C51 C47 H47A 109.8 . . ? C45 C48 C44 110.5(6) . . ? C45 C48 H48A 109.5 . . ? C44 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? C44 C48 H48B 109.5 . . ? H48A C48 H48B 108.1 . . ? C46 C49 C45 110.5(6) . . ? C46 C49 H49A 109.6 . . ? C45 C49 H49A 109.6 . . ? C46 C49 H49B 109.6 . . ? C45 C49 H49B 109.6 . . ? H49A C49 H49B 108.1 . . ? C47 C50 C46 109.8(7) . . ? C47 C50 H50A 109.7 . . ? C46 C50 H50A 109.7 . . ? C47 C50 H50B 109.7 . . ? C46 C50 H50B 109.7 . . ? H50A C50 H50B 108.2 . . ? C44 C51 C47 110.8(6) . . ? C44 C51 H51A 109.5 . . ? C47 C51 H51A 109.5 . . ? C44 C51 H51B 109.5 . . ? C47 C51 H51B 109.5 . . ? H51A C51 H51B 108.1 . . ? C45 C52 C47 110.0(6) . . ? C45 C52 H52A 109.7 . . ? C47 C52 H52A 109.7 . . ? C45 C52 H52B 109.7 . . ? C47 C52 H52B 109.7 . . ? H52A C52 H52B 108.2 . . ? C44 C53 C46 111.0(6) . . ? C44 C53 H53A 109.4 . . ? C46 C53 H53A 109.4 . . ? C44 C53 H53B 109.4 . . ? C46 C53 H53B 109.4 . . ? H53A C53 H53B 108.0 . . ? C20 C54 H54A 109.5 . . ? C20 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C20 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O4 C55 H55A 109.5 . . ? O4 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? O4 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? O4 C56 C57 111.3(6) . . ? O4 C56 H56A 109.4 . . ? C57 C56 H56A 109.4 . . ? O4 C56 H56B 109.4 . . ? C57 C56 H56B 109.4 . . ? H56A C56 H56B 108.0 . . ? O5 C57 C56 106.4(6) . . ? O5 C57 H57A 110.5 . . ? C56 C57 H57A 110.5 . . ? O5 C57 H57B 110.5 . . ? C56 C57 H57B 110.5 . . ? H57A C57 H57B 108.6 . . ? O5 C58 H58A 109.5 . . ? O5 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? O5 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? O7 U2 O8 102.66(17) . . ? O7 U2 O6 144.40(17) . . ? O8 U2 O6 84.72(17) . . ? O7 U2 N2 71.70(17) . . ? O8 U2 N2 70.99(17) . . ? O6 U2 N2 78.27(17) . . ? O7 U2 O10 115.06(16) . . ? O8 U2 O10 101.94(16) . . ? O6 U2 O10 96.82(16) . . ? N2 U2 O10 171.58(16) . . ? O7 U2 O9 72.88(16) . . ? O8 U2 O9 70.39(16) . . ? O6 U2 O9 140.56(16) . . ? N2 U2 O9 118.90(16) . . ? O10 U2 O9 60.99(15) . . ? O7 U2 Se1 81.14(12) . . ? O8 U2 Se1 167.80(12) . . ? O6 U2 Se1 85.62(12) . . ? N2 U2 Se1 99.74(12) . . ? O10 U2 Se1 86.59(11) . . ? O9 U2 Se1 121.71(10) . . ? C61 O6 U2 135.6(4) . . ? C68 O7 U2 143.3(4) . . ? C75 O8 U2 147.0(4) . . ? C114 O9 C113 111.9(5) . . ? C114 O9 U2 118.7(4) . . ? C113 O9 U2 119.7(4) . . ? C116 O10 C115 109.2(6) . . ? C116 O10 U2 121.7(4) . . ? C115 O10 U2 118.5(4) . . ? C59 N2 C66 108.9(5) . . ? C59 N2 C73 108.5(5) . . ? C66 N2 C73 107.8(5) . . ? C59 N2 U2 112.2(4) . . ? C66 N2 U2 108.9(4) . . ? C73 N2 U2 110.4(4) . . ? N2 C59 C60 117.3(5) . . ? N2 C59 H59A 108.0 . . ? C60 C59 H59A 108.0 . . ? N2 C59 H59B 108.0 . . ? C60 C59 H59B 108.0 . . ? H59A C59 H59B 107.2 . . ? C65 C60 C61 121.0(6) . . ? C65 C60 C59 119.2(6) . . ? C61 C60 C59 119.2(6) . . ? O6 C61 C60 118.3(6) . . ? O6 C61 C62 122.6(6) . . ? C60 C61 C62 119.1(6) . . ? C63 C62 C61 116.5(6) . . ? C63 C62 C80 120.7(6) . . ? C61 C62 C80 122.8(6) . . ? C64 C63 C62 124.9(7) . . ? C64 C63 H63A 117.6 . . ? C62 C63 H63A 117.6 . . ? C63 C64 C65 117.0(7) . . ? C63 C64 C90 121.4(7) . . ? C65 C64 C90 121.6(7) . . ? C60 C65 C64 121.1(7) . . ? C60 C65 H65A 119.5 . . ? C64 C65 H65A 119.5 . . ? N2 C66 C67 116.0(6) . . ? N2 C66 H66A 108.3 . . ? C67 C66 H66A 108.3 . . ? N2 C66 H66B 108.3 . . ? C67 C66 H66B 108.3 . . ? H66A C66 H66B 107.4 . . ? C72 C67 C68 119.4(6) . . ? C72 C67 C66 117.2(7) . . ? C68 C67 C66 123.3(6) . . ? O7 C68 C69 122.3(6) . . ? O7 C68 C67 117.6(6) . . ? C69 C68 C67 120.1(6) . . ? C70 C69 C68 117.4(7) . . ? C70 C69 C91 120.5(6) . . ? C68 C69 C91 122.1(6) . . ? C71 C70 C69 124.0(7) . . ? C71 C70 H70A 118.0 . . ? C69 C70 H70A 118.0 . . ? C70 C71 C72 117.9(7) . . ? C70 C71 C101 122.2(7) . . ? C72 C71 C101 119.9(7) . . ? C67 C72 C71 121.1(7) . . ? C67 C72 H72A 119.5 . . ? C71 C72 H72A 119.5 . . ? C74 C73 N2 114.8(5) . . ? C74 C73 H73A 108.6 . . ? N2 C73 H73A 108.6 . . ? C74 C73 H73B 108.6 . . ? N2 C73 H73B 108.6 . . ? H73A C73 H73B 107.6 . . ? C79 C74 C75 120.2(6) . . ? C79 C74 C73 119.5(6) . . ? C75 C74 C73 120.3(6) . . ? O8 C75 C74 118.7(6) . . ? O8 C75 C76 120.3(6) . . ? C74 C75 C76 121.0(6) . . ? C77 C76 C75 115.2(7) . . ? C77 C76 C102 122.1(6) . . ? C75 C76 C102 122.6(6) . . ? C78 C77 C76 123.9(7) . . ? C78 C77 H77A 118.0 . . ? C76 C77 H77A 118.0 . . ? C79 C78 C77 117.8(7) . . ? C79 C78 C112 122.0(7) . . ? C77 C78 C112 120.3(7) . . ? C78 C79 C74 121.6(7) . . ? C78 C79 H79A 119.2 . . ? C74 C79 H79A 119.2 . . ? C62 C80 C84 112.7(6) . . ? C62 C80 C87 111.1(5) . . ? C84 C80 C87 107.1(6) . . ? C62 C80 C89 110.2(5) . . ? C84 C80 C89 106.7(6) . . ? C87 C80 C89 108.8(6) . . ? C88 C81 C84 108.9(6) . . ? C88 C81 C85 109.4(7) . . ? C84 C81 C85 109.6(6) . . ? C88 C81 H81A 109.6 . . ? C84 C81 H81A 109.6 . . ? C85 C81 H81A 109.6 . . ? C85 C82 C86 108.7(6) . . ? C85 C82 C89 109.7(7) . . ? C86 C82 C89 109.0(6) . . ? C85 C82 H82A 109.8 . . ? C86 C82 H82A 109.8 . . ? C89 C82 H82A 109.8 . . ? C86 C83 C88 108.9(6) . . ? C86 C83 C87 110.7(6) . . ? C88 C83 C87 108.3(7) . . ? C86 C83 H83A 109.6 . . ? C88 C83 H83A 109.6 . . ? C87 C83 H83A 109.6 . . ? C80 C84 C81 112.2(6) . . ? C80 C84 H84A 109.2 . . ? C81 C84 H84A 109.2 . . ? C80 C84 H84B 109.2 . . ? C81 C84 H84B 109.2 . . ? H84A C84 H84B 107.9 . . ? C82 C85 C81 109.4(6) . . ? C82 C85 H85A 109.8 . . ? C81 C85 H85A 109.8 . . ? C82 C85 H85B 109.8 . . ? C81 C85 H85B 109.8 . . ? H85A C85 H85B 108.2 . . ? C82 C86 C83 110.7(7) . . ? C82 C86 H86A 109.5 . . ? C83 C86 H86A 109.5 . . ? C82 C86 H86B 109.5 . . ? C83 C86 H86B 109.5 . . ? H86A C86 H86B 108.1 . . ? C83 C87 C80 111.2(6) . . ? C83 C87 H87A 109.4 . . ? C80 C87 H87A 109.4 . . ? C83 C87 H87B 109.4 . . ? C80 C87 H87B 109.4 . . ? H87A C87 H87B 108.0 . . ? C81 C88 C83 109.3(6) . . ? C81 C88 H88A 109.8 . . ? C83 C88 H88A 109.8 . . ? C81 C88 H88B 109.8 . . ? C83 C88 H88B 109.8 . . ? H88A C88 H88B 108.3 . . ? C82 C89 C80 111.5(6) . . ? C82 C89 H89A 109.3 . . ? C80 C89 H89A 109.3 . . ? C82 C89 H89B 109.3 . . ? C80 C89 H89B 109.3 . . ? H89A C89 H89B 108.0 . . ? C64 C90 H90A 109.5 . . ? C64 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C64 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? C95 C91 C69 112.5(6) . . ? C95 C91 C98 107.4(6) . . ? C69 C91 C98 111.5(6) . . ? C95 C91 C100 107.1(6) . . ? C69 C91 C100 109.9(5) . . ? C98 C91 C100 108.2(6) . . ? C99 C92 C96 110.5(7) . . ? C99 C92 C95 109.0(6) . . ? C96 C92 C95 108.9(6) . . ? C99 C92 H92A 109.5 . . ? C96 C92 H92A 109.5 . . ? C95 C92 H92A 109.5 . . ? C97 C93 C96 109.9(6) . . ? C97 C93 C100 109.6(6) . . ? C96 C93 C100 109.5(6) . . ? C97 C93 H93A 109.3 . . ? C96 C93 H93A 109.3 . . ? C100 C93 H93A 109.3 . . ? C97 C94 C98 109.7(6) . . ? C97 C94 C99 109.1(7) . . ? C98 C94 C99 110.1(6) . . ? C97 C94 H94A 109.3 . . ? C98 C94 H94A 109.3 . . ? C99 C94 H94A 109.3 . . ? C91 C95 C92 112.2(6) . . ? C91 C95 H95A 109.2 . . ? C92 C95 H95A 109.2 . . ? C91 C95 H95B 109.2 . . ? C92 C95 H95B 109.2 . . ? H95A C95 H95B 107.9 . . ? C92 C96 C93 109.1(6) . . ? C92 C96 H96A 109.9 . . ? C93 C96 H96A 109.9 . . ? C92 C96 H96B 109.9 . . ? C93 C96 H96B 109.9 . . ? H96A C96 H96B 108.3 . . ? C93 C97 C94 109.8(6) . . ? C93 C97 H97A 109.7 . . ? C94 C97 H97A 109.7 . . ? C93 C97 H97B 109.7 . . ? C94 C97 H97B 109.7 . . ? H97A C97 H97B 108.2 . . ? C94 C98 C91 110.4(6) . . ? C94 C98 H98A 109.6 . . ? C91 C98 H98A 109.6 . . ? C94 C98 H98B 109.6 . . ? C91 C98 H98B 109.6 . . ? H98A C98 H98B 108.1 . . ? C92 C99 C94 109.1(6) . . ? C92 C99 H99A 109.9 . . ? C94 C99 H99A 109.9 . . ? C92 C99 H99B 109.9 . . ? C94 C99 H99B 109.9 . . ? H99A C99 H99B 108.3 . . ? C93 C100 C91 110.7(6) . . ? C93 C100 H10A 109.5 . . ? C91 C100 H10A 109.5 . . ? C93 C100 H10B 109.5 . . ? C91 C100 H10B 109.5 . . ? H10A C100 H10B 108.1 . . ? C71 C101 H10C 109.5 . . ? C71 C101 H10D 109.5 . . ? H10C C101 H10D 109.5 . . ? C71 C101 H10E 109.5 . . ? H10C C101 H10E 109.5 . . ? H10D C101 H10E 109.5 . . ? C76 C102 C111 112.0(6) . . ? C76 C102 C106 112.5(6) . . ? C111 C102 C106 107.4(6) . . ? C76 C102 C109 108.1(6) . . ? C111 C102 C109 109.1(6) . . ? C106 C102 C109 107.6(6) . . ? C107 C103 C110 109.3(8) . . ? C107 C103 C106 110.8(8) . . ? C110 C103 C106 109.1(8) . . ? C107 C103 H10F 109.2 . . ? C110 C103 H10F 109.2 . . ? C106 C103 H10F 109.2 . . ? C107 C104 C108 110.3(8) . . ? C107 C104 C111 108.5(7) . . ? C108 C104 C111 109.7(7) . . ? C107 C104 H10G 109.5 . . ? C108 C104 H10G 109.5 . . ? C111 C104 H10G 109.5 . . ? C108 C105 C109 109.9(8) . . ? C108 C105 C110 109.5(8) . . ? C109 C105 C110 109.7(8) . . ? C108 C105 H10H 109.2 . . ? C109 C105 H10H 109.2 . . ? C110 C105 H10H 109.2 . . ? C103 C106 C102 110.6(7) . . ? C103 C106 H10I 109.5 . . ? C102 C106 H10I 109.5 . . ? C103 C106 H10J 109.5 . . ? C102 C106 H10J 109.5 . . ? H10I C106 H10J 108.1 . . ? C103 C107 C104 109.0(8) . . ? C103 C107 H10K 109.9 . . ? C104 C107 H10K 109.9 . . ? C103 C107 H10L 109.9 . . ? C104 C107 H10L 109.9 . . ? H10K C107 H10L 108.3 . . ? C105 C108 C104 109.8(8) . . ? C105 C108 H10M 109.7 . . ? C104 C108 H10M 109.7 . . ? C105 C108 H10N 109.7 . . ? C104 C108 H10N 109.7 . . ? H10M C108 H10N 108.2 . . ? C105 C109 C102 110.5(7) . . ? C105 C109 H10O 109.5 . . ? C102 C109 H10O 109.5 . . ? C105 C109 H10P 109.5 . . ? C102 C109 H10P 109.5 . . ? H10O C109 H10P 108.1 . . ? C103 C110 C105 109.2(8) . . ? C103 C110 H11A 109.8 . . ? C105 C110 H11A 109.8 . . ? C103 C110 H11B 109.8 . . ? C105 C110 H11B 109.8 . . ? H11A C110 H11B 108.3 . . ? C102 C111 C104 110.4(7) . . ? C102 C111 H11C 109.6 . . ? C104 C111 H11C 109.6 . . ? C102 C111 H11D 109.6 . . ? C104 C111 H11D 109.6 . . ? H11C C111 H11D 108.1 . . ? C78 C112 H11E 109.5 . . ? C78 C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C78 C112 H11G 109.5 . . ? H11E C112 H11G 109.5 . . ? H11F C112 H11G 109.5 . . ? O9 C113 H11H 109.5 . . ? O9 C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? O9 C113 H11J 109.5 . . ? H11H C113 H11J 109.5 . . ? H11I C113 H11J 109.5 . . ? O9 C114 C115 107.3(6) . . ? O9 C114 H11K 110.2 . . ? C115 C114 H11K 110.2 . . ? O9 C114 H11L 110.2 . . ? C115 C114 H11L 110.2 . . ? H11K C114 H11L 108.5 . . ? O10 C115 C114 108.7(6) . . ? O10 C115 H11M 109.9 . . ? C114 C115 H11M 109.9 . . ? O10 C115 H11N 109.9 . . ? C114 C115 H11N 109.9 . . ? H11M C115 H11N 108.3 . . ? O10 C116 H11O 109.5 . . ? O10 C116 H11P 109.5 . . ? H11O C116 H11P 109.5 . . ? O10 C116 H11Q 109.5 . . ? H11O C116 H11Q 109.5 . . ? H11P C116 H11Q 109.5 . . ? O202 C201 H20A 109.5 . . ? O202 C201 H20B 109.5 . . ? H20A C201 H20B 109.5 . . ? O202 C201 H20C 109.5 . . ? H20A C201 H20C 109.5 . . ? H20B C201 H20C 109.5 . . ? C203 O202 C201 117.3(12) . . ? O202 C203 C204 121.2(12) . . ? O202 C203 H20D 107.0 . . ? C204 C203 H20D 107.0 . . ? O202 C203 H20E 107.0 . . ? C204 C203 H20E 107.0 . . ? H20D C203 H20E 106.8 . . ? O205 C204 C203 124.9(14) . . ? O205 C204 H20F 106.1 . . ? C203 C204 H20F 106.1 . . ? O205 C204 H20G 106.1 . . ? C203 C204 H20G 106.1 . . ? H20F C204 H20G 106.3 . . ? C204 O205 C206 123.9(14) . . ? O205 C206 H20H 109.5 . . ? O205 C206 H20I 109.5 . . ? H20H C206 H20I 109.5 . . ? O205 C206 H20J 109.5 . . ? H20H C206 H20J 109.5 . . ? H20I C206 H20J 109.5 . . ? O302 C301 H30C 109.5 . . ? O302 C301 H30D 109.5 . . ? H30C C301 H30D 109.5 . . ? O302 C301 H30E 109.5 . . ? H30C C301 H30E 109.5 . . ? H30D C301 H30E 109.5 . . ? C303 O302 C301 116(2) . . ? O302 C303 C304 112(2) . . ? O302 C303 H30F 109.1 . . ? C304 C303 H30F 109.1 . . ? O302 C303 H30G 109.1 . . ? C304 C303 H30G 109.1 . . ? H30F C303 H30G 107.8 . . ? O305 C304 C303 126(3) . . ? O305 C304 H30H 105.8 . . ? C303 C304 H30H 105.8 . . ? O305 C304 H30I 105.8 . . ? C303 C304 H30I 105.8 . . ? H30H C304 H30I 106.2 . . ? C304 O305 C306 138(4) . . ? O305 C306 H30J 109.5 . . ? O305 C306 H30K 109.5 . . ? H30J C306 H30K 109.5 . . ? O305 C306 H30L 109.5 . . ? H30J C306 H30L 109.5 . . ? H30K C306 H30L 109.5 . . ? O402 C401 H40C 109.5 . . ? O402 C401 H40D 109.5 . . ? H40C C401 H40D 109.5 . . ? O402 C401 H40E 109.5 . . ? H40C C401 H40E 109.5 . . ? H40D C401 H40E 109.5 . . ? C403 O402 C401 105.0(13) . . ? O402 C403 C404 107.9(13) . . ? O402 C403 H40F 110.1 . . ? C404 C403 H40F 110.1 . . ? O402 C403 H40G 110.1 . . ? C404 C403 H40G 110.1 . . ? H40F C403 H40G 108.4 . . ? O405 C404 C403 111.0(14) . . ? O405 C404 H40H 109.4 . . ? C403 C404 H40H 109.4 . . ? O405 C404 H40I 109.4 . . ? C403 C404 H40I 109.4 . . ? H40H C404 H40I 108.0 . . ? C404 O405 C406 118.7(14) . . ? O405 C406 H40J 109.5 . . ? O405 C406 H40K 109.5 . . ? H40J C406 H40K 109.5 . . ? O405 C406 H40L 109.5 . . ? H40J C406 H40L 109.5 . . ? H40K C406 H40L 109.5 . . ? O502 C501 H50C 109.5 . . ? O502 C501 H50D 109.5 . . ? H50C C501 H50D 109.5 . . ? O502 C501 H50E 109.5 . . ? H50C C501 H50E 109.5 . . ? H50D C501 H50E 109.5 . . ? C503 O502 C501 114(2) . . ? O502 C503 C504 120(2) . . ? O502 C503 H50F 107.4 . . ? C504 C503 H50F 107.4 . . ? O502 C503 H50G 107.4 . . ? C504 C503 H50G 107.4 . . ? H50F C503 H50G 107.0 . . ? O505 C504 C503 118(2) . . ? O505 C504 H50H 107.8 . . ? C503 C504 H50H 107.8 . . ? O505 C504 H50I 107.8 . . ? C503 C504 H50I 107.8 . . ? H50H C504 H50I 107.2 . . ? C504 O505 C506 128(2) . . ? O505 C506 H50J 109.5 . . ? O505 C506 H50K 109.5 . . ? H50J C506 H50K 109.5 . . ? O505 C506 H50L 109.5 . . ? H50J C506 H50L 109.5 . . ? H50K C506 H50L 109.5 . . ? 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 O3 U1 O1 C3 68.4(7) . . . . ? O2 U1 O1 C3 1.2(9) . . . . ? N1 U1 O1 C3 -10.1(7) . . . . ? O4 U1 O1 C3 166.3(8) . . . . ? O5 U1 O1 C3 177.7(7) . . . . ? Se1 U1 O1 C3 -97.7(7) . . . . ? O1 U1 O2 C10 -0.1(9) . . . . ? O3 U1 O2 C10 -67.6(7) . . . . ? N1 U1 O2 C10 11.2(6) . . . . ? O4 U1 O2 C10 -160.5(6) . . . . ? O5 U1 O2 C10 -177.5(7) . . . . ? Se1 U1 O2 C10 99.0(7) . . . . ? O1 U1 O3 C17 -34.5(6) . . . . ? O2 U1 O3 C17 119.0(6) . . . . ? N1 U1 O3 C17 41.7(6) . . . . ? O4 U1 O3 C17 -109.2(6) . . . . ? O5 U1 O3 C17 -169.7(6) . . . . ? Se1 U1 O3 C17 47.2(10) . . . . ? O1 U1 O4 C56 -150.7(5) . . . . ? O3 U1 O4 C56 -67.5(4) . . . . ? O2 U1 O4 C56 19.7(5) . . . . ? N1 U1 O4 C56 -143.6(4) . . . . ? O5 U1 O4 C56 38.6(4) . . . . ? Se1 U1 O4 C56 118.1(4) . . . . ? O1 U1 O4 C55 80.2(5) . . . . ? O3 U1 O4 C55 163.4(5) . . . . ? O2 U1 O4 C55 -109.3(5) . . . . ? N1 U1 O4 C55 87.4(6) . . . . ? O5 U1 O4 C55 -90.4(5) . . . . ? Se1 U1 O4 C55 -10.9(5) . . . . ? O1 U1 O5 C58 123.1(5) . . . . ? O3 U1 O5 C58 -136.6(5) . . . . ? O2 U1 O5 C58 -58.6(5) . . . . ? N1 U1 O5 C58 -42.0(6) . . . . ? O4 U1 O5 C58 135.9(5) . . . . ? Se1 U1 O5 C58 34.9(5) . . . . ? O1 U1 O5 C57 -27.8(6) . . . . ? O3 U1 O5 C57 72.4(5) . . . . ? O2 U1 O5 C57 150.4(5) . . . . ? N1 U1 O5 C57 167.0(5) . . . . ? O4 U1 O5 C57 -15.1(5) . . . . ? Se1 U1 O5 C57 -116.0(5) . . . . ? O1 U1 N1 C15 89.6(5) . . . . ? O3 U1 N1 C15 1.6(4) . . . . ? O2 U1 N1 C15 -84.8(5) . . . . ? O4 U1 N1 C15 82.5(6) . . . . ? O5 U1 N1 C15 -101.3(5) . . . . ? Se1 U1 N1 C15 -177.1(4) . . . . ? O1 U1 N1 C1 -35.7(4) . . . . ? O3 U1 N1 C1 -123.7(4) . . . . ? O2 U1 N1 C1 149.9(4) . . . . ? O4 U1 N1 C1 -42.8(6) . . . . ? O5 U1 N1 C1 133.5(4) . . . . ? Se1 U1 N1 C1 57.6(4) . . . . ? O1 U1 N1 C8 -148.8(4) . . . . ? O3 U1 N1 C8 123.1(4) . . . . ? O2 U1 N1 C8 36.7(4) . . . . ? O4 U1 N1 C8 -156.0(4) . . . . ? O5 U1 N1 C8 20.3(6) . . . . ? Se1 U1 N1 C8 -55.6(4) . . . . ? C15 N1 C1 C2 -55.6(8) . . . . ? C8 N1 C1 C2 -173.6(6) . . . . ? U1 N1 C1 C2 72.7(6) . . . . ? N1 C1 C2 C7 124.3(7) . . . . ? N1 C1 C2 C3 -58.4(9) . . . . ? U1 O1 C3 C4 -150.1(6) . . . . ? U1 O1 C3 C2 28.7(11) . . . . ? C7 C2 C3 O1 -178.9(6) . . . . ? C1 C2 C3 O1 3.9(9) . . . . ? C7 C2 C3 C4 0.0(10) . . . . ? C1 C2 C3 C4 -177.3(6) . . . . ? O1 C3 C4 C5 -179.7(6) . . . . ? C2 C3 C4 C5 1.5(10) . . . . ? O1 C3 C4 C22 -2.9(10) . . . . ? C2 C3 C4 C22 178.3(6) . . . . ? C3 C4 C5 C6 -1.9(11) . . . . ? C22 C4 C5 C6 -178.8(7) . . . . ? C4 C5 C6 C7 0.8(12) . . . . ? C4 C5 C6 C32 -179.6(8) . . . . ? C3 C2 C7 C6 -1.2(11) . . . . ? C1 C2 C7 C6 176.0(7) . . . . ? C5 C6 C7 C2 0.8(12) . . . . ? C32 C6 C7 C2 -178.8(8) . . . . ? C15 N1 C8 C9 51.3(8) . . . . ? C1 N1 C8 C9 170.6(6) . . . . ? U1 N1 C8 C9 -74.5(6) . . . . ? N1 C8 C9 C10 59.6(9) . . . . ? N1 C8 C9 C14 -123.9(7) . . . . ? U1 O2 C10 C9 -32.2(10) . . . . ? U1 O2 C10 C11 146.8(6) . . . . ? C14 C9 C10 O2 -177.9(6) . . . . ? C8 C9 C10 O2 -1.3(10) . . . . ? C14 C9 C10 C11 3.2(10) . . . . ? C8 C9 C10 C11 179.7(6) . . . . ? O2 C10 C11 C12 177.3(6) . . . . ? C9 C10 C11 C12 -3.9(10) . . . . ? O2 C10 C11 C33 -1.1(10) . . . . ? C9 C10 C11 C33 177.8(6) . . . . ? C10 C11 C12 C13 1.2(10) . . . . ? C33 C11 C12 C13 179.7(6) . . . . ? C11 C12 C13 C14 2.0(11) . . . . ? C11 C12 C13 C43 -179.0(7) . . . . ? C12 C13 C14 C9 -2.8(10) . . . . ? C43 C13 C14 C9 178.2(7) . . . . ? C10 C9 C14 C13 0.3(10) . . . . ? C8 C9 C14 C13 -176.4(7) . . . . ? C1 N1 C15 C16 82.0(8) . . . . ? C8 N1 C15 C16 -162.0(7) . . . . ? U1 N1 C15 C16 -41.8(8) . . . . ? N1 C15 C16 C21 -129.6(8) . . . . ? N1 C15 C16 C17 60.4(10) . . . . ? U1 O3 C17 C16 -39.8(10) . . . . ? U1 O3 C17 C18 140.6(6) . . . . ? C21 C16 C17 O3 170.8(8) . . . . ? C15 C16 C17 O3 -19.6(11) . . . . ? C21 C16 C17 C18 -9.5(13) . . . . ? C15 C16 C17 C18 160.1(7) . . . . ? O3 C17 C18 C19 -170.8(8) . . . . ? C16 C17 C18 C19 9.5(12) . . . . ? O3 C17 C18 C44 11.2(12) . . . . ? C16 C17 C18 C44 -168.4(7) . . . . ? C17 C18 C19 C20 0.3(16) . . . . ? C44 C18 C19 C20 178.3(10) . . . . ? C18 C19 C20 C21 -10.2(18) . . . . ? C18 C19 C20 C54 179.4(12) . . . . ? C17 C16 C21 C20 -0.5(15) . . . . ? C15 C16 C21 C20 -170.4(9) . . . . ? C19 C20 C21 C16 10.1(17) . . . . ? C54 C20 C21 C16 -179.4(12) . . . . ? C5 C4 C22 C29 117.0(8) . . . . ? C3 C4 C22 C29 -59.7(9) . . . . ? C5 C4 C22 C31 -119.7(8) . . . . ? C3 C4 C22 C31 63.5(9) . . . . ? C5 C4 C22 C26 -2.1(9) . . . . ? C3 C4 C22 C26 -178.9(7) . . . . ? C29 C22 C26 C23 58.8(9) . . . . ? C31 C22 C26 C23 -59.6(9) . . . . ? C4 C22 C26 C23 -180.0(7) . . . . ? C30 C23 C26 C22 -58.9(9) . . . . ? C27 C23 C26 C22 60.9(10) . . . . ? C30 C23 C27 C24 58.9(9) . . . . ? C26 C23 C27 C24 -60.1(10) . . . . ? C28 C24 C27 C23 -58.8(10) . . . . ? C31 C24 C27 C23 61.2(9) . . . . ? C30 C25 C28 C24 -59.4(9) . . . . ? C29 C25 C28 C24 61.0(9) . . . . ? C27 C24 C28 C25 59.6(9) . . . . ? C31 C24 C28 C25 -60.1(9) . . . . ? C31 C22 C29 C25 56.8(10) . . . . ? C26 C22 C29 C25 -58.7(10) . . . . ? C4 C22 C29 C25 179.9(7) . . . . ? C30 C25 C29 C22 60.4(10) . . . . ? C28 C25 C29 C22 -59.4(11) . . . . ? C27 C23 C30 C25 -60.7(9) . . . . ? C26 C23 C30 C25 58.6(10) . . . . ? C28 C25 C30 C23 60.5(10) . . . . ? C29 C25 C30 C23 -59.9(10) . . . . ? C29 C22 C31 C24 -56.0(9) . . . . ? C26 C22 C31 C24 60.1(9) . . . . ? C4 C22 C31 C24 -179.3(7) . . . . ? C27 C24 C31 C22 -62.8(10) . . . . ? C28 C24 C31 C22 57.6(10) . . . . ? C12 C11 C33 C42 126.4(7) . . . . ? C10 C11 C33 C42 -55.3(8) . . . . ? C12 C11 C33 C37 -112.1(7) . . . . ? C10 C11 C33 C37 66.2(8) . . . . ? C12 C11 C33 C40 6.8(9) . . . . ? C10 C11 C33 C40 -174.9(6) . . . . ? C41 C34 C37 C33 -61.6(8) . . . . ? C38 C34 C37 C33 58.4(8) . . . . ? C11 C33 C37 C34 -178.1(6) . . . . ? C42 C33 C37 C34 -55.0(8) . . . . ? C40 C33 C37 C34 58.6(8) . . . . ? C39 C35 C38 C34 -59.1(8) . . . . ? C42 C35 C38 C34 61.5(8) . . . . ? C37 C34 C38 C35 -61.5(8) . . . . ? C41 C34 C38 C35 58.4(8) . . . . ? C38 C35 C39 C36 60.5(8) . . . . ? C42 C35 C39 C36 -59.6(8) . . . . ? C40 C36 C39 C35 58.9(8) . . . . ? C41 C36 C39 C35 -61.6(8) . . . . ? C39 C36 C40 C33 -60.4(8) . . . . ? C41 C36 C40 C33 59.7(8) . . . . ? C11 C33 C40 C36 -178.2(6) . . . . ? C42 C33 C40 C36 58.6(8) . . . . ? C37 C33 C40 C36 -57.7(8) . . . . ? C37 C34 C41 C36 60.3(8) . . . . ? C38 C34 C41 C36 -59.3(8) . . . . ? C39 C36 C41 C34 61.2(8) . . . . ? C40 C36 C41 C34 -59.5(8) . . . . ? C39 C35 C42 C33 62.1(8) . . . . ? C38 C35 C42 C33 -58.5(8) . . . . ? C11 C33 C42 C35 176.3(6) . . . . ? C37 C33 C42 C35 54.9(7) . . . . ? C40 C33 C42 C35 -59.4(7) . . . . ? C19 C18 C44 C51 112.7(9) . . . . ? C17 C18 C44 C51 -69.4(10) . . . . ? C19 C18 C44 C53 -125.1(9) . . . . ? C17 C18 C44 C53 52.8(10) . . . . ? C19 C18 C44 C48 -6.6(11) . . . . ? C17 C18 C44 C48 171.4(7) . . . . ? C52 C45 C48 C44 -60.4(9) . . . . ? C49 C45 C48 C44 59.3(8) . . . . ? C51 C44 C48 C45 59.7(8) . . . . ? C53 C44 C48 C45 -59.0(8) . . . . ? C18 C44 C48 C45 -178.7(6) . . . . ? C50 C46 C49 C45 -59.3(9) . . . . ? C53 C46 C49 C45 60.1(8) . . . . ? C52 C45 C49 C46 59.9(9) . . . . ? C48 C45 C49 C46 -59.7(8) . . . . ? C52 C47 C50 C46 -58.3(9) . . . . ? C51 C47 C50 C46 60.0(8) . . . . ? C49 C46 C50 C47 58.5(9) . . . . ? C53 C46 C50 C47 -60.1(8) . . . . ? C53 C44 C51 C47 55.2(8) . . . . ? C18 C44 C51 C47 176.5(6) . . . . ? C48 C44 C51 C47 -61.2(9) . . . . ? C50 C47 C51 C44 -57.6(9) . . . . ? C52 C47 C51 C44 62.0(8) . . . . ? C49 C45 C52 C47 -59.2(9) . . . . ? C48 C45 C52 C47 60.4(9) . . . . ? C50 C47 C52 C45 59.1(9) . . . . ? C51 C47 C52 C45 -60.7(9) . . . . ? C51 C44 C53 C46 -55.7(8) . . . . ? C18 C44 C53 C46 -178.1(6) . . . . ? C48 C44 C53 C46 60.5(8) . . . . ? C49 C46 C53 C44 -61.5(8) . . . . ? C50 C46 C53 C44 58.0(8) . . . . ? C55 O4 C56 C57 67.0(7) . . . . ? U1 O4 C56 C57 -64.0(6) . . . . ? C58 O5 C57 C56 -163.0(6) . . . . ? U1 O5 C57 C56 -9.9(7) . . . . ? O4 C56 C57 O5 46.9(8) . . . . ? O7 U2 O6 C61 -4.0(7) . . . . ? O8 U2 O6 C61 -108.4(6) . . . . ? N2 U2 O6 C61 -36.8(6) . . . . ? O10 U2 O6 C61 150.2(6) . . . . ? O9 U2 O6 C61 -158.4(5) . . . . ? Se1 U2 O6 C61 64.1(6) . . . . ? O8 U2 O7 C68 105.9(6) . . . . ? O6 U2 O7 C68 7.2(8) . . . . ? N2 U2 O7 C68 41.1(6) . . . . ? O10 U2 O7 C68 -144.2(6) . . . . ? O9 U2 O7 C68 170.5(7) . . . . ? Se1 U2 O7 C68 -62.3(6) . . . . ? O7 U2 O8 C75 -57.5(8) . . . . ? O6 U2 O8 C75 87.2(8) . . . . ? N2 U2 O8 C75 7.8(7) . . . . ? O10 U2 O8 C75 -177.0(7) . . . . ? O9 U2 O8 C75 -123.9(8) . . . . ? Se1 U2 O8 C75 49.4(11) . . . . ? O7 U2 O9 C114 145.5(5) . . . . ? O8 U2 O9 C114 -103.9(5) . . . . ? O6 U2 O9 C114 -49.8(6) . . . . ? N2 U2 O9 C114 -157.6(5) . . . . ? O10 U2 O9 C114 12.8(5) . . . . ? Se1 U2 O9 C114 77.8(5) . . . . ? O7 U2 O9 C113 -71.2(5) . . . . ? O8 U2 O9 C113 39.5(5) . . . . ? O6 U2 O9 C113 93.6(5) . . . . ? N2 U2 O9 C113 -14.2(5) . . . . ? O10 U2 O9 C113 156.2(5) . . . . ? Se1 U2 O9 C113 -138.9(4) . . . . ? O7 U2 O10 C116 109.4(5) . . . . ? O8 U2 O10 C116 -140.4(5) . . . . ? O6 U2 O10 C116 -54.3(5) . . . . ? O9 U2 O10 C116 160.3(6) . . . . ? Se1 U2 O10 C116 30.8(5) . . . . ? O7 U2 O10 C115 -31.3(5) . . . . ? O8 U2 O10 C115 78.9(5) . . . . ? O6 U2 O10 C115 165.0(5) . . . . ? O9 U2 O10 C115 19.6(5) . . . . ? Se1 U2 O10 C115 -109.9(5) . . . . ? O7 U2 N2 C59 -174.2(4) . . . . ? O8 U2 N2 C59 74.8(4) . . . . ? O6 U2 N2 C59 -13.6(4) . . . . ? O9 U2 N2 C59 128.3(4) . . . . ? Se1 U2 N2 C59 -97.0(4) . . . . ? O7 U2 N2 C66 -53.5(4) . . . . ? O8 U2 N2 C66 -164.5(4) . . . . ? O6 U2 N2 C66 107.1(4) . . . . ? O9 U2 N2 C66 -111.1(4) . . . . ? Se1 U2 N2 C66 23.7(4) . . . . ? O7 U2 N2 C73 64.6(4) . . . . ? O8 U2 N2 C73 -46.4(4) . . . . ? O6 U2 N2 C73 -134.8(4) . . . . ? O9 U2 N2 C73 7.1(4) . . . . ? Se1 U2 N2 C73 141.8(4) . . . . ? C66 N2 C59 C60 -62.7(7) . . . . ? C73 N2 C59 C60 -179.7(6) . . . . ? U2 N2 C59 C60 58.0(7) . . . . ? N2 C59 C60 C65 121.6(7) . . . . ? N2 C59 C60 C61 -67.5(9) . . . . ? U2 O6 C61 C60 42.2(9) . . . . ? U2 O6 C61 C62 -139.4(5) . . . . ? C65 C60 C61 O6 -174.6(6) . . . . ? C59 C60 C61 O6 14.5(9) . . . . ? C65 C60 C61 C62 6.9(10) . . . . ? C59 C60 C61 C62 -163.9(6) . . . . ? O6 C61 C62 C63 174.5(6) . . . . ? C60 C61 C62 C63 -7.1(9) . . . . ? O6 C61 C62 C80 -8.0(10) . . . . ? C60 C61 C62 C80 170.3(6) . . . . ? C61 C62 C63 C64 1.8(10) . . . . ? C80 C62 C63 C64 -175.7(7) . . . . ? C62 C63 C64 C65 3.9(11) . . . . ? C62 C63 C64 C90 -177.2(7) . . . . ? C61 C60 C65 C64 -1.1(11) . . . . ? C59 C60 C65 C64 169.7(7) . . . . ? C63 C64 C65 C60 -4.2(11) . . . . ? C90 C64 C65 C60 176.9(7) . . . . ? C59 N2 C66 C67 -167.3(5) . . . . ? C73 N2 C66 C67 -49.8(8) . . . . ? U2 N2 C66 C67 70.0(6) . . . . ? N2 C66 C67 C72 140.7(6) . . . . ? N2 C66 C67 C68 -43.6(9) . . . . ? U2 O7 C68 C69 155.9(5) . . . . ? U2 O7 C68 C67 -24.6(10) . . . . ? C72 C67 C68 O7 -174.3(6) . . . . ? C66 C67 C68 O7 10.0(9) . . . . ? C72 C67 C68 C69 5.1(10) . . . . ? C66 C67 C68 C69 -170.5(6) . . . . ? O7 C68 C69 C70 175.4(6) . . . . ? C67 C68 C69 C70 -4.1(9) . . . . ? O7 C68 C69 C91 -4.9(9) . . . . ? C67 C68 C69 C91 175.7(6) . . . . ? C68 C69 C70 C71 0.7(10) . . . . ? C91 C69 C70 C71 -179.1(7) . . . . ? C69 C70 C71 C72 1.7(11) . . . . ? C69 C70 C71 C101 -178.3(7) . . . . ? C68 C67 C72 C71 -2.8(10) . . . . ? C66 C67 C72 C71 173.1(6) . . . . ? C70 C71 C72 C67 -0.6(11) . . . . ? C101 C71 C72 C67 179.4(7) . . . . ? C59 N2 C73 C74 -48.5(8) . . . . ? C66 N2 C73 C74 -166.3(6) . . . . ? U2 N2 C73 C74 74.9(6) . . . . ? N2 C73 C74 C79 132.2(7) . . . . ? N2 C73 C74 C75 -46.4(9) . . . . ? U2 O8 C75 C74 16.9(11) . . . . ? U2 O8 C75 C76 -160.5(6) . . . . ? C79 C74 C75 O8 178.5(6) . . . . ? C73 C74 C75 O8 -2.9(10) . . . . ? C79 C74 C75 C76 -4.1(11) . . . . ? C73 C74 C75 C76 174.5(6) . . . . ? O8 C75 C76 C77 -175.6(6) . . . . ? C74 C75 C76 C77 7.1(10) . . . . ? O8 C75 C76 C102 8.4(10) . . . . ? C74 C75 C76 C102 -169.0(7) . . . . ? C75 C76 C77 C78 -5.5(11) . . . . ? C102 C76 C77 C78 170.5(7) . . . . ? C76 C77 C78 C79 0.8(12) . . . . ? C76 C77 C78 C112 -178.2(7) . . . . ? C77 C78 C79 C74 2.6(12) . . . . ? C112 C78 C79 C74 -178.4(7) . . . . ? C75 C74 C79 C78 -1.0(11) . . . . ? C73 C74 C79 C78 -179.6(7) . . . . ? C63 C62 C80 C84 4.4(9) . . . . ? C61 C62 C80 C84 -172.9(6) . . . . ? C63 C62 C80 C87 -115.8(7) . . . . ? C61 C62 C80 C87 66.9(8) . . . . ? C63 C62 C80 C89 123.5(7) . . . . ? C61 C62 C80 C89 -53.9(9) . . . . ? C62 C80 C84 C81 179.6(6) . . . . ? C87 C80 C84 C81 -57.9(8) . . . . ? C89 C80 C84 C81 58.5(8) . . . . ? C88 C81 C84 C80 59.5(9) . . . . ? C85 C81 C84 C80 -60.2(8) . . . . ? C86 C82 C85 C81 60.2(8) . . . . ? C89 C82 C85 C81 -58.9(8) . . . . ? C88 C81 C85 C82 -60.7(8) . . . . ? C84 C81 C85 C82 58.7(9) . . . . ? C85 C82 C86 C83 -60.7(8) . . . . ? C89 C82 C86 C83 58.8(8) . . . . ? C88 C83 C86 C82 60.1(8) . . . . ? C87 C83 C86 C82 -58.8(8) . . . . ? C86 C83 C87 C80 57.5(8) . . . . ? C88 C83 C87 C80 -61.8(8) . . . . ? C62 C80 C87 C83 -177.4(6) . . . . ? C84 C80 C87 C83 59.1(8) . . . . ? C89 C80 C87 C83 -55.9(8) . . . . ? C84 C81 C88 C83 -59.9(9) . . . . ? C85 C81 C88 C83 60.0(8) . . . . ? C86 C83 C88 C81 -59.3(8) . . . . ? C87 C83 C88 C81 61.2(8) . . . . ? C85 C82 C89 C80 60.1(8) . . . . ? C86 C82 C89 C80 -58.8(8) . . . . ? C62 C80 C89 C82 179.2(6) . . . . ? C84 C80 C89 C82 -58.1(8) . . . . ? C87 C80 C89 C82 57.1(8) . . . . ? C70 C69 C91 C95 0.2(9) . . . . ? C68 C69 C91 C95 -179.5(6) . . . . ? C70 C69 C91 C98 -120.5(7) . . . . ? C68 C69 C91 C98 59.8(8) . . . . ? C70 C69 C91 C100 119.5(7) . . . . ? C68 C69 C91 C100 -60.2(8) . . . . ? C69 C91 C95 C92 178.6(6) . . . . ? C98 C91 C95 C92 -58.3(8) . . . . ? C100 C91 C95 C92 57.8(8) . . . . ? C99 C92 C95 C91 60.5(8) . . . . ? C96 C92 C95 C91 -60.2(8) . . . . ? C99 C92 C96 C93 -59.6(8) . . . . ? C95 C92 C96 C93 60.1(8) . . . . ? C97 C93 C96 C92 59.1(8) . . . . ? C100 C93 C96 C92 -61.4(8) . . . . ? C96 C93 C97 C94 -60.0(8) . . . . ? C100 C93 C97 C94 60.4(8) . . . . ? C98 C94 C97 C93 -60.7(8) . . . . ? C99 C94 C97 C93 60.0(8) . . . . ? C97 C94 C98 C91 59.9(8) . . . . ? C99 C94 C98 C91 -60.2(8) . . . . ? C95 C91 C98 C94 57.6(7) . . . . ? C69 C91 C98 C94 -178.7(5) . . . . ? C100 C91 C98 C94 -57.7(7) . . . . ? C96 C92 C99 C94 60.1(8) . . . . ? C95 C92 C99 C94 -59.5(8) . . . . ? C97 C94 C99 C92 -59.8(8) . . . . ? C98 C94 C99 C92 60.7(8) . . . . ? C97 C93 C100 C91 -59.7(8) . . . . ? C96 C93 C100 C91 60.9(8) . . . . ? C95 C91 C100 C93 -57.8(8) . . . . ? C69 C91 C100 C93 179.7(6) . . . . ? C98 C91 C100 C93 57.7(8) . . . . ? C77 C76 C102 C111 125.1(7) . . . . ? C75 C76 C102 C111 -59.2(9) . . . . ? C77 C76 C102 C106 4.0(10) . . . . ? C75 C76 C102 C106 179.8(7) . . . . ? C77 C76 C102 C109 -114.7(8) . . . . ? C75 C76 C102 C109 61.0(9) . . . . ? C107 C103 C106 C102 -59.4(9) . . . . ? C110 C103 C106 C102 61.0(10) . . . . ? C76 C102 C106 C103 -178.0(7) . . . . ? C111 C102 C106 C103 58.3(9) . . . . ? C109 C102 C106 C103 -59.1(9) . . . . ? C110 C103 C107 C104 -60.4(9) . . . . ? C106 C103 C107 C104 59.8(10) . . . . ? C108 C104 C107 C103 59.6(10) . . . . ? C111 C104 C107 C103 -60.5(10) . . . . ? C109 C105 C108 C104 -61.5(9) . . . . ? C110 C105 C108 C104 59.1(9) . . . . ? C107 C104 C108 C105 -59.3(10) . . . . ? C111 C104 C108 C105 60.1(10) . . . . ? C108 C105 C109 C102 60.2(9) . . . . ? C110 C105 C109 C102 -60.2(10) . . . . ? C76 C102 C109 C105 -179.5(7) . . . . ? C111 C102 C109 C105 -57.4(9) . . . . ? C106 C102 C109 C105 58.7(9) . . . . ? C107 C103 C110 C105 60.9(10) . . . . ? C106 C103 C110 C105 -60.4(11) . . . . ? C108 C105 C110 C103 -60.1(10) . . . . ? C109 C105 C110 C103 60.6(11) . . . . ? C76 C102 C111 C104 175.8(6) . . . . ? C106 C102 C111 C104 -60.2(8) . . . . ? C109 C102 C111 C104 56.2(8) . . . . ? C107 C104 C111 C102 62.3(9) . . . . ? C108 C104 C111 C102 -58.2(9) . . . . ? C113 O9 C114 C115 173.3(6) . . . . ? U2 O9 C114 C115 -40.6(8) . . . . ? C116 O10 C115 C114 166.5(6) . . . . ? U2 O10 C115 C114 -48.3(7) . . . . ? O9 C114 C115 O10 55.6(8) . . . . ? C201 O202 C203 C204 -178.1(15) . . . . ? O202 C203 C204 O205 5(3) . . . . ? C203 C204 O205 C206 -171.2(16) . . . . ? C301 O302 C303 C304 157(3) . . . . ? O302 C303 C304 O305 89(5) . . . . ? C303 C304 O305 C306 -102(7) . . . . ? C401 O402 C403 C404 -164.4(14) . . . . ? O402 C403 C404 O405 73.1(19) . . . . ? C403 C404 O405 C406 -178.8(13) . . . . ? C501 O502 C503 C504 149(3) . . . . ? O502 C503 C504 O505 76(5) . . . . ? C503 C504 O505 C506 176(3) . . . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 2.199 _refine_diff_density_min -1.080 _refine_diff_density_rms 0.179 #===END OF DATA FOR 8 # 4.5 RESULTS FOR 9 data_opl1003 _database_code_depnum_ccdc_archive 'CCDC 817551' #TrackingRef '- Lam_Meyer_Chalcogenides_Chem_Sci_combined.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C108 H132 N2 O6 S2 U2, 2(C12 H30 Na O6)' _chemical_formula_sum 'C132 H192 N2 Na2 O18 S2 U2' _chemical_formula_weight 2681.04 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' 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' U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_Hall -C2yc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 28.397(3) _cell_length_b 17.1610(19) _cell_length_c 55.426(11) _cell_angle_alpha 90.00 _cell_angle_beta 103.778(11) _cell_angle_gamma 90.00 _cell_volume 26233(7) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 462 _cell_measurement_theta_min 6.00 _cell_measurement_theta_max 20.00 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.358 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 11040 _exptl_absorpt_coefficient_mu 2.566 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.371 _exptl_absorpt_correction_T_max 0.615 _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2002' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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-Nonius KappaCCD' _diffrn_measurement_method ; \f- and \w-rotations with 0.30 \% and 140 sec per frame ; _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 124655 _diffrn_reflns_av_R_equivalents 0.1075 _diffrn_reflns_av_sigmaI/netI 0.0832 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -67 _diffrn_reflns_limit_l_max 66 _diffrn_reflns_theta_min 3.34 _diffrn_reflns_theta_max 25.68 _reflns_number_total 23618 _reflns_number_gt 18973 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Bruker-Nonius, 2002)' _computing_cell_refinement 'EVALCCD (Duisenberg, 2003)' _computing_data_reduction 'EVALCCD (Duisenberg, 2003)' _computing_structure_solution 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_structure_refinement 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_molecular_graphics 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_publication_material 'SHELXTL 6.12 (Bruker AXS, 2002)' _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. Disorder is observed for one ligand arm. Two alternative orientations were refined for the atoms O6, C70-C75, C98-C108 being occupied by approximately 75 % and 25 % for the alternative orientation (O6A, C70A - C75A, C98A - C118). The three DME molecules coordinating Na1 are also subjected to disorder. Here, again two alternative orientations were refined that are occupied by approx. 50 % each. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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 SHELXL _refine_ls_extinction_coef 0.00011(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 23618 _refine_ls_number_parameters 1744 _refine_ls_number_restraints 877 _refine_ls_R_factor_all 0.1004 _refine_ls_R_factor_gt 0.0805 _refine_ls_wR_factor_ref 0.2182 _refine_ls_wR_factor_gt 0.2101 _refine_ls_goodness_of_fit_ref 1.481 _refine_ls_restrained_S_all 1.488 _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 0.920154(9) 0.726290(17) 0.097141(5) 0.02403(13) Uani 1 1 d . A . U2 U 0.980656(10) 0.881139(19) 0.146049(6) 0.03358(14) Uani 1 1 d . . . S1 S 0.95694(7) 0.72822(12) 0.14657(4) 0.0344(5) Uani 1 1 d . A . S2 S 0.96263(7) 0.86765(12) 0.09637(4) 0.0339(5) Uani 1 1 d . A . O1 O 0.85013(17) 0.7740(3) 0.09931(10) 0.0270(12) Uani 1 1 d . . . O2 O 0.96867(16) 0.6767(3) 0.07553(9) 0.0267(12) Uani 1 1 d . . . O3 O 0.87780(18) 0.6155(3) 0.08750(10) 0.0297(13) Uani 1 1 d . . . O4 O 0.90888(18) 0.9264(3) 0.14738(10) 0.0355(14) Uani 1 1 d . A . O5 O 1.05711(19) 0.8552(4) 0.16496(11) 0.0528(18) Uani 1 1 d . A . O6 O 0.9967(2) 1.0097(4) 0.15141(14) 0.0268(17) Uani 0.75 1 d P A 1 O6A O 1.0229(8) 0.9817(14) 0.1595(4) 0.036(6) Uani 0.25 1 d PU A 2 N1 N 0.8731(2) 0.7399(4) 0.05039(12) 0.0264(15) Uani 1 1 d . . . N2 N 0.9864(2) 0.9015(5) 0.19374(14) 0.0419(19) Uani 1 1 d . A . C1 C 0.8404(3) 0.8104(5) 0.04910(16) 0.035(2) Uani 1 1 d . A . H1A H 0.8602 0.8544 0.0575 0.042 Uiso 1 1 calc R . . H1B H 0.8282 0.8249 0.0314 0.042 Uiso 1 1 calc R . . C2 C 0.7972(3) 0.8008(5) 0.06051(15) 0.0295(18) Uani 1 1 d . . . C3 C 0.8037(2) 0.7818(4) 0.08589(16) 0.0282(19) Uani 1 1 d . A . C4 C 0.7642(3) 0.7748(4) 0.09701(15) 0.0263(18) Uani 1 1 d . . . C5 C 0.7182(3) 0.7888(5) 0.08140(16) 0.038(2) Uani 1 1 d . A . H5A H 0.6908 0.7850 0.0884 0.046 Uiso 1 1 calc R . . C6 C 0.7101(3) 0.8079(6) 0.05623(17) 0.041(2) Uani 1 1 d . . . C7 C 0.7502(3) 0.8106(5) 0.04558(16) 0.038(2) Uani 1 1 d . A . H7A H 0.7455 0.8191 0.0282 0.045 Uiso 1 1 calc R . . C8 C 0.9098(3) 0.7632(5) 0.03637(16) 0.032(2) Uani 1 1 d . A . H8A H 0.9278 0.8086 0.0450 0.039 Uiso 1 1 calc R . . H8B H 0.8920 0.7812 0.0197 0.039 Uiso 1 1 calc R . . C9 C 0.9462(2) 0.7036(5) 0.03286(15) 0.0294(19) Uani 1 1 d . . . C10 C 0.9766(3) 0.6672(4) 0.05281(14) 0.0272(18) Uani 1 1 d . A . C11 C 1.0163(3) 0.6192(5) 0.04873(15) 0.0301(19) Uani 1 1 d . . . C12 C 1.0192(3) 0.6093(5) 0.02437(15) 0.034(2) Uani 1 1 d . A . H12A H 1.0448 0.5779 0.0214 0.041 Uiso 1 1 calc R . . C13 C 0.9871(3) 0.6423(6) 0.00381(17) 0.044(2) Uani 1 1 d . . . C14 C 0.9515(3) 0.6907(5) 0.00875(15) 0.035(2) Uani 1 1 d . A . H14A H 0.9299 0.7160 -0.0047 0.042 Uiso 1 1 calc R . . C15 C 0.8429(3) 0.6733(5) 0.03888(16) 0.033(2) Uani 1 1 d . A . H15A H 0.8356 0.6806 0.0206 0.040 Uiso 1 1 calc R . . H15B H 0.8117 0.6764 0.0439 0.040 Uiso 1 1 calc R . . C16 C 0.8629(2) 0.5896(5) 0.04454(14) 0.0257(18) Uani 1 1 d . . . C17 C 0.8753(2) 0.5648(4) 0.06888(15) 0.0269(18) Uani 1 1 d . A . C18 C 0.8840(2) 0.4842(4) 0.07399(15) 0.0271(18) Uani 1 1 d . . . C19 C 0.8821(3) 0.4351(5) 0.05298(17) 0.038(2) Uani 1 1 d . A . H19A H 0.8873 0.3808 0.0558 0.045 Uiso 1 1 calc R . . C20 C 0.8733(3) 0.4620(5) 0.02873(15) 0.036(2) Uani 1 1 d . . . C21 C 0.8634(2) 0.5412(5) 0.02496(16) 0.033(2) Uani 1 1 d . A . H21A H 0.8570 0.5619 0.0086 0.040 Uiso 1 1 calc R . . C22 C 0.7703(2) 0.7506(5) 0.12427(15) 0.0277(18) Uani 1 1 d . A . C23 C 0.7279(3) 0.7227(5) 0.15891(16) 0.037(2) Uani 1 1 d . A . H23A H 0.6955 0.7222 0.1631 0.045 Uiso 1 1 calc R . . C24 C 0.7984(3) 0.6405(6) 0.15494(18) 0.046(2) Uani 1 1 d . A . H24A H 0.8126 0.5869 0.1567 0.056 Uiso 1 1 calc R . . C25 C 0.8121(3) 0.7779(6) 0.16937(17) 0.047(3) Uani 1 1 d . A . H25A H 0.8350 0.8138 0.1806 0.056 Uiso 1 1 calc R . . C26 C 0.7218(2) 0.7494(5) 0.13216(16) 0.033(2) Uani 1 1 d . . . H26A H 0.7076 0.8024 0.1303 0.040 Uiso 1 1 calc R A . H26B H 0.6990 0.7140 0.1210 0.040 Uiso 1 1 calc R . . C27 C 0.7493(3) 0.6393(5) 0.16169(18) 0.044(2) Uani 1 1 d . . . H27A H 0.7534 0.6211 0.1790 0.053 Uiso 1 1 calc R A . H27B H 0.7271 0.6031 0.1506 0.053 Uiso 1 1 calc R . . C28 C 0.8327(3) 0.6963(7) 0.17201(18) 0.059(3) Uani 1 1 d . . . H28A H 0.8376 0.6788 0.1895 0.071 Uiso 1 1 calc R A . H28B H 0.8646 0.6961 0.1677 0.071 Uiso 1 1 calc R . . C29 C 0.8044(3) 0.8066(5) 0.14233(16) 0.036(2) Uani 1 1 d . . . H29A H 0.8360 0.8096 0.1378 0.044 Uiso 1 1 calc R A . H29B H 0.7901 0.8595 0.1408 0.044 Uiso 1 1 calc R . . C30 C 0.7617(3) 0.7804(6) 0.17626(17) 0.050(3) Uani 1 1 d . . . H30A H 0.7654 0.7652 0.1938 0.060 Uiso 1 1 calc R A . H30B H 0.7481 0.8338 0.1739 0.060 Uiso 1 1 calc R . . C31 C 0.7913(3) 0.6678(5) 0.12801(16) 0.036(2) Uani 1 1 d . . . H31A H 0.7692 0.6314 0.1169 0.043 Uiso 1 1 calc R A . H31B H 0.8229 0.6667 0.1234 0.043 Uiso 1 1 calc R . . C32 C 0.6582(3) 0.8221(8) 0.04074(19) 0.072(4) Uani 1 1 d . A . H32A H 0.6351 0.7945 0.0483 0.108 Uiso 1 1 calc R . . H32B H 0.6552 0.8028 0.0238 0.108 Uiso 1 1 calc R . . H32C H 0.6511 0.8781 0.0402 0.108 Uiso 1 1 calc R . . C33 C 1.0521(2) 0.5791(4) 0.07038(14) 0.0221(17) Uani 1 1 d . A . C34 C 1.1295(3) 0.5011(5) 0.08442(17) 0.042(2) Uani 1 1 d . A . H34A H 1.1570 0.4774 0.0786 0.051 Uiso 1 1 calc R . . C35 C 1.0594(3) 0.4756(5) 0.10346(17) 0.039(2) Uani 1 1 d . A . H35A H 1.0407 0.4346 0.1101 0.047 Uiso 1 1 calc R . . C36 C 1.1075(3) 0.5967(5) 0.11352(18) 0.044(2) Uani 1 1 d . A . H36A H 1.1203 0.6357 0.1268 0.053 Uiso 1 1 calc R . . C37 C 1.0943(3) 0.5401(5) 0.06236(16) 0.035(2) Uani 1 1 d . . . H37A H 1.1120 0.5797 0.0550 0.042 Uiso 1 1 calc R A . H37B H 1.0815 0.5005 0.0495 0.042 Uiso 1 1 calc R . . C38 C 1.1495(3) 0.5589(5) 0.10532(18) 0.041(2) Uani 1 1 d . . . H38A H 1.1707 0.5314 0.1195 0.050 Uiso 1 1 calc R A . H38B H 1.1689 0.5993 0.0994 0.050 Uiso 1 1 calc R . . C39 C 1.0785(3) 0.5338(5) 0.12363(16) 0.039(2) Uani 1 1 d . . . H39A H 1.0998 0.5073 0.1381 0.046 Uiso 1 1 calc R A . H39B H 1.0513 0.5582 0.1291 0.046 Uiso 1 1 calc R . . C40 C 1.0744(3) 0.6379(5) 0.09114(16) 0.035(2) Uani 1 1 d . . . H40A H 1.0934 0.6773 0.0845 0.042 Uiso 1 1 calc R A . H40B H 1.0480 0.6652 0.0966 0.042 Uiso 1 1 calc R . . C41 C 1.1015(3) 0.4361(5) 0.09451(18) 0.039(2) Uani 1 1 d . . . H41A H 1.1233 0.4085 0.1085 0.047 Uiso 1 1 calc R A . H41B H 1.0884 0.3977 0.0813 0.047 Uiso 1 1 calc R . . C42 C 1.0254(3) 0.5160(5) 0.08119(16) 0.034(2) Uani 1 1 d . . . H42A H 1.0123 0.4769 0.0682 0.040 Uiso 1 1 calc R A . H42B H 0.9978 0.5396 0.0866 0.040 Uiso 1 1 calc R . . C43 C 0.9917(4) 0.6267(6) -0.02274(17) 0.057(3) Uani 1 1 d . A . H43A H 0.9601 0.6345 -0.0343 0.086 Uiso 1 1 calc R . . H43B H 1.0024 0.5729 -0.0240 0.086 Uiso 1 1 calc R . . H43C H 1.0154 0.6626 -0.0269 0.086 Uiso 1 1 calc R . . C44 C 0.8919(3) 0.4530(5) 0.10087(17) 0.037(2) Uani 1 1 d . A . C45 C 0.9032(3) 0.4782(6) 0.15497(17) 0.048(2) Uani 1 1 d . . . H45A H 0.8997 0.5356 0.1551 0.057 Uiso 1 1 calc R . . H45B H 0.9085 0.4590 0.1722 0.057 Uiso 1 1 calc R . . C46 C 0.9462(3) 0.4562(6) 0.14432(19) 0.053(3) Uani 1 1 d . A . H46A H 0.9762 0.4806 0.1547 0.064 Uiso 1 1 calc R . . C47 C 0.8570(3) 0.4410(6) 0.13861(17) 0.048(3) Uani 1 1 d . A . H47A H 0.8285 0.4543 0.1455 0.057 Uiso 1 1 calc R . . C48 C 0.8981(3) 0.3619(5) 0.10151(18) 0.043(2) Uani 1 1 d . . . H48A H 0.8687 0.3373 0.0911 0.052 Uiso 1 1 calc R A . H48B H 0.9260 0.3474 0.0946 0.052 Uiso 1 1 calc R . . C49 C 0.9530(3) 0.3673(6) 0.1446(2) 0.060(3) Uani 1 1 d . . . H49A H 0.9814 0.3534 0.1380 0.072 Uiso 1 1 calc R A . H49B H 0.9583 0.3470 0.1617 0.072 Uiso 1 1 calc R . . C50 C 0.9065(3) 0.3324(6) 0.1281(2) 0.056(3) Uani 1 1 d . A . H50A H 0.9103 0.2744 0.1279 0.067 Uiso 1 1 calc R . . C51 C 0.8485(3) 0.4724(5) 0.11152(15) 0.032(2) Uani 1 1 d . . . H51A H 0.8188 0.4485 0.1011 0.039 Uiso 1 1 calc R A . H51B H 0.8438 0.5296 0.1114 0.039 Uiso 1 1 calc R . . C52 C 0.8631(3) 0.3511(6) 0.13829(19) 0.050(3) Uani 1 1 d . . . H52A H 0.8679 0.3300 0.1553 0.059 Uiso 1 1 calc R A . H52B H 0.8336 0.3269 0.1278 0.059 Uiso 1 1 calc R . . C53 C 0.9385(2) 0.4864(5) 0.11754(16) 0.036(2) Uani 1 1 d . . . H53A H 0.9365 0.5440 0.1175 0.043 Uiso 1 1 calc R A . H53B H 0.9665 0.4714 0.1108 0.043 Uiso 1 1 calc R . . C54 C 0.8709(4) 0.4063(6) 0.00764(18) 0.053(3) Uani 1 1 d . A . H54A H 0.8883 0.3584 0.0139 0.080 Uiso 1 1 calc R . . H54B H 0.8858 0.4302 -0.0048 0.080 Uiso 1 1 calc R . . H54C H 0.8369 0.3939 0.0000 0.080 Uiso 1 1 calc R . . C55 C 0.9367(3) 0.8858(6) 0.19764(19) 0.053(3) Uani 1 1 d . . . H55A H 0.9251 0.8356 0.1895 0.064 Uiso 1 1 calc R A . H55B H 0.9394 0.8794 0.2157 0.064 Uiso 1 1 calc R . . C56 C 0.8998(3) 0.9461(6) 0.18813(18) 0.051(3) Uani 1 1 d . A . C57 C 0.8861(3) 0.9638(5) 0.16251(18) 0.041(2) Uani 1 1 d . . . C58 C 0.8481(3) 1.0183(6) 0.1531(2) 0.055(3) Uani 1 1 d . A . C59 C 0.8263(4) 1.0512(8) 0.1706(2) 0.078(4) Uani 1 1 d U . . H59A H 0.8005 1.0870 0.1648 0.093 Uiso 1 1 calc R A . C60 C 0.8391(5) 1.0360(9) 0.1953(3) 0.093(4) Uani 1 1 d U A . C61 C 0.8759(4) 0.9850(8) 0.2041(2) 0.075(3) Uani 1 1 d U . . H61A H 0.8857 0.9755 0.2214 0.091 Uiso 1 1 calc R A . C62 C 1.0165(3) 0.8351(6) 0.20671(18) 0.052(3) Uani 1 1 d . . . H62A H 1.0051 0.7864 0.1976 0.063 Uiso 1 1 calc R A . H62B H 1.0110 0.8302 0.2236 0.063 Uiso 1 1 calc R . . C63 C 1.0714(3) 0.8427(6) 0.20894(18) 0.052(3) Uani 1 1 d . A . C64 C 1.0897(3) 0.8504(6) 0.18710(17) 0.046(2) Uani 1 1 d . . . C65 C 1.1403(3) 0.8488(6) 0.19003(17) 0.044(2) Uani 1 1 d . A . C66 C 1.1698(3) 0.8469(8) 0.21385(19) 0.070(3) Uani 1 1 d . . . H66A H 1.2039 0.8469 0.2157 0.084 Uiso 1 1 calc R A . C67 C 1.1523(4) 0.8449(9) 0.2349(2) 0.084(4) Uani 1 1 d . A . C68 C 1.1026(3) 0.8406(7) 0.23190(19) 0.066(3) Uani 1 1 d . . . H68A H 1.0897 0.8360 0.2462 0.080 Uiso 1 1 calc R A . C69 C 1.0040(3) 0.9791(6) 0.2044(2) 0.057(3) Uani 1 1 d . . . H69A H 1.0183 0.9716 0.2224 0.069 Uiso 0.75 1 calc PR A 1 H69B H 0.9752 1.0131 0.2030 0.069 Uiso 0.75 1 calc PR A 1 H69C H 0.9950 0.9837 0.2206 0.069 Uiso 0.25 1 calc PR A 2 H69D H 1.0399 0.9782 0.2081 0.069 Uiso 0.25 1 calc PR A 2 C70 C 1.0427(3) 1.0262(6) 0.1933(2) 0.027(2) Uani 0.75 1 d PD A 1 C71 C 1.0353(3) 1.0416(6) 0.1671(2) 0.031(3) Uani 0.75 1 d PD A 1 C72 C 1.0664(3) 1.0927(6) 0.1589(2) 0.037(3) Uani 0.75 1 d PD A 1 C73 C 1.1096(4) 1.1172(8) 0.1771(3) 0.058(4) Uani 0.75 1 d PD A 1 H73A H 1.1313 1.1520 0.1720 0.070 Uiso 0.75 1 calc PR A 1 C74 C 1.1213(4) 1.0911(9) 0.2029(3) 0.068(5) Uani 0.75 1 d PD A 1 C75 C 1.0854(4) 1.0486(8) 0.2097(2) 0.051(3) Uani 0.75 1 d PD A 1 H75A H 1.0902 1.0337 0.2266 0.062 Uiso 0.75 1 calc PR A 1 C70A C 0.9915(14) 1.0350(17) 0.1936(6) 0.065(13) Uani 0.25 1 d PDU A 2 C71A C 1.0143(11) 1.0443(14) 0.1726(5) 0.029(8) Uani 0.25 1 d PDU A 2 C72A C 1.0004(11) 1.1106(15) 0.1579(5) 0.032(7) Uani 0.25 1 d PDU A 2 C73A C 0.9804(13) 1.1750(17) 0.1697(6) 0.060(11) Uani 0.25 1 d PDU A 2 H73B H 0.9824 1.2257 0.1632 0.072 Uiso 0.25 1 calc PR A 2 C74A C 0.9574(10) 1.1682(14) 0.1909(5) 0.026(7) Uani 0.25 1 d PDU A 2 C75A C 0.9704(11) 1.0976(15) 0.2032(5) 0.036(8) Uani 0.25 1 d PDU A 2 H75B H 0.9644 1.0916 0.2193 0.043 Uiso 0.25 1 calc PR A 2 C76 C 0.8342(3) 1.0428(5) 0.1258(2) 0.046(2) Uani 1 1 d U . . C77 C 0.7786(4) 1.1286(6) 0.0930(2) 0.065(3) Uani 1 1 d U . . H77A H 0.7506 1.1656 0.0902 0.077 Uiso 1 1 calc R A . C78 C 0.8638(3) 1.1083(6) 0.0917(2) 0.070(3) Uani 1 1 d U . . H78A H 0.8926 1.1346 0.0878 0.084 Uiso 1 1 calc R A . C79 C 0.8061(4) 0.9995(6) 0.0802(2) 0.057(3) Uani 1 1 d U . . H79A H 0.7971 0.9533 0.0690 0.068 Uiso 1 1 calc R A . C80 C 0.7913(4) 1.1027(7) 0.1201(2) 0.074(3) Uani 1 1 d U A . H80A H 0.7624 1.0787 0.1241 0.089 Uiso 1 1 calc R . . H80B H 0.8004 1.1490 0.1309 0.089 Uiso 1 1 calc R . . C81 C 0.8215(4) 1.1686(6) 0.0868(3) 0.072(3) Uani 1 1 d U A . H81A H 0.8308 1.2153 0.0973 0.086 Uiso 1 1 calc R . . H81B H 0.8136 1.1850 0.0691 0.086 Uiso 1 1 calc R . . C82 C 0.8517(3) 1.0411(6) 0.0750(2) 0.059(3) Uani 1 1 d U A . H82A H 0.8793 1.0044 0.0778 0.071 Uiso 1 1 calc R . . H82B H 0.8447 1.0588 0.0575 0.071 Uiso 1 1 calc R . . C83 C 0.8190(3) 0.9738(5) 0.10787(17) 0.043(2) Uani 1 1 d U A . H83A H 0.7905 0.9478 0.1117 0.052 Uiso 1 1 calc R . . H83B H 0.8458 0.9355 0.1105 0.052 Uiso 1 1 calc R . . C84 C 0.7644(3) 1.0568(6) 0.0763(2) 0.053(3) Uani 1 1 d U A . H84A H 0.7359 1.0312 0.0802 0.064 Uiso 1 1 calc R . . H84B H 0.7554 1.0733 0.0587 0.064 Uiso 1 1 calc R . . C85 C 0.8778(3) 1.0851(6) 0.1184(2) 0.060(3) Uani 1 1 d U A . H85A H 0.8870 1.1319 0.1289 0.072 Uiso 1 1 calc R . . H85B H 0.9062 1.0497 0.1213 0.072 Uiso 1 1 calc R . . C86 C 0.8130(7) 1.0715(13) 0.2140(4) 0.154(7) Uani 1 1 d U . . H86A H 0.8362 1.0788 0.2300 0.231 Uiso 1 1 calc R A . H86B H 0.7870 1.0364 0.2160 0.231 Uiso 1 1 calc R . . H86C H 0.7990 1.1219 0.2077 0.231 Uiso 1 1 calc R . . C87 C 1.1624(3) 0.8531(5) 0.16726(17) 0.037(2) Uani 1 1 d U . . C88 C 1.2402(3) 0.8469(5) 0.15227(18) 0.044(2) Uani 1 1 d U . . H88A H 1.2761 0.8401 0.1576 0.052 Uiso 1 1 calc R A . C89 C 1.1733(3) 0.9372(6) 0.13188(18) 0.045(2) Uani 1 1 d U . . H89A H 1.1658 0.9897 0.1240 0.054 Uiso 1 1 calc R A . C90 C 1.1633(3) 0.7938(6) 0.12500(19) 0.053(3) Uani 1 1 d U . . H90A H 1.1486 0.7527 0.1127 0.063 Uiso 1 1 calc R A . C91 C 1.2187(3) 0.8409(6) 0.17477(18) 0.047(2) Uani 1 1 d U A . H91A H 1.2336 0.8808 0.1871 0.056 Uiso 1 1 calc R . . H91B H 1.2260 0.7890 0.1825 0.056 Uiso 1 1 calc R . . C92 C 1.2183(3) 0.7821(6) 0.1330(2) 0.052(3) Uani 1 1 d U A . H92A H 1.2325 0.7858 0.1183 0.062 Uiso 1 1 calc R . . H92B H 1.2258 0.7299 0.1405 0.062 Uiso 1 1 calc R . . C93 C 1.1517(3) 0.8753(6) 0.11311(19) 0.052(3) Uani 1 1 d U A . H93A H 1.1654 0.8799 0.0983 0.063 Uiso 1 1 calc R . . H93B H 1.1162 0.8825 0.1077 0.063 Uiso 1 1 calc R . . C94 C 1.1420(4) 0.7871(6) 0.14837(19) 0.052(3) Uani 1 1 d U A . H94A H 1.1062 0.7909 0.1433 0.062 Uiso 1 1 calc R . . H94B H 1.1506 0.7358 0.1564 0.062 Uiso 1 1 calc R . . C95 C 1.2285(3) 0.9264(6) 0.13927(18) 0.046(2) Uani 1 1 d U A . H95A H 1.2436 0.9688 0.1506 0.056 Uiso 1 1 calc R . . H95B H 1.2418 0.9284 0.1243 0.056 Uiso 1 1 calc R . . C96 C 1.1512(3) 0.9317(5) 0.15419(16) 0.037(2) Uani 1 1 d U A . H96A H 1.1156 0.9385 0.1487 0.045 Uiso 1 1 calc R . . H96B H 1.1642 0.9741 0.1660 0.045 Uiso 1 1 calc R . . C97 C 1.1870(5) 0.8432(10) 0.2610(3) 0.105(5) Uani 1 1 d U . . H97A H 1.2205 0.8396 0.2594 0.158 Uiso 1 1 calc R A . H97B H 1.1795 0.7980 0.2702 0.158 Uiso 1 1 calc R . . H97C H 1.1829 0.8910 0.2699 0.158 Uiso 1 1 calc R . . C98 C 1.0550(4) 1.1232(6) 0.1319(2) 0.031(2) Uani 0.75 1 d PDU A 1 C99 C 0.9933(4) 1.1222(7) 0.0812(2) 0.045(3) Uani 0.75 1 d PDU A 1 H99A H 0.9703 1.0820 0.0842 0.054 Uiso 0.75 1 calc PR A 1 H99B H 0.9826 1.1398 0.0638 0.054 Uiso 0.75 1 calc PR A 1 C100 C 1.0437(4) 1.0882(7) 0.0858(2) 0.041(2) Uani 0.75 1 d PDU A 1 H10A H 1.0439 1.0439 0.0741 0.049 Uiso 0.75 1 calc PR A 1 C101 C 0.9935(4) 1.1921(7) 0.0990(2) 0.045(2) Uani 0.75 1 d PDU A 1 H10B H 0.9605 1.2162 0.0955 0.054 Uiso 0.75 1 calc PR A 1 C102 C 1.0920(4) 1.1838(6) 0.1278(2) 0.034(2) Uani 0.75 1 d PDU A 1 H10C H 1.0925 1.2280 0.1394 0.040 Uiso 0.75 1 calc PR A 1 H10D H 1.1247 1.1600 0.1317 0.040 Uiso 0.75 1 calc PR A 1 C103 C 1.0815(4) 1.1478(7) 0.0832(2) 0.045(3) Uani 0.75 1 d PDU A 1 H10E H 1.0741 1.1686 0.0660 0.054 Uiso 0.75 1 calc PR A 1 H10F H 1.1140 1.1235 0.0867 0.054 Uiso 0.75 1 calc PR A 1 C104 C 1.0803(4) 1.2136(7) 0.1017(2) 0.042(2) Uani 0.75 1 d PDU A 1 H10G H 1.1053 1.2531 0.1002 0.050 Uiso 0.75 1 calc PR A 1 C105 C 1.0062(4) 1.1599(8) 0.1252(2) 0.039(2) Uani 0.75 1 d PDU A 1 H10H H 1.0050 1.2027 0.1371 0.047 Uiso 0.75 1 calc PR A 1 H10I H 0.9816 1.1207 0.1269 0.047 Uiso 0.75 1 calc PR A 1 C106 C 1.0306(4) 1.2533(7) 0.0957(3) 0.048(3) Uani 0.75 1 d PDU A 1 H10J H 1.0306 1.2977 0.1071 0.058 Uiso 0.75 1 calc PR A 1 H10K H 1.0228 1.2731 0.0784 0.058 Uiso 0.75 1 calc PR A 1 C107 C 1.0562(4) 1.0565(6) 0.1138(2) 0.037(2) Uani 0.75 1 d PDU A 1 H10L H 1.0323 1.0162 0.1156 0.045 Uiso 0.75 1 calc PR A 1 H10M H 1.0888 1.0324 0.1178 0.045 Uiso 0.75 1 calc PR A 1 C108 C 1.1678(6) 1.1215(11) 0.2181(3) 0.091(5) Uani 0.75 1 d PU A 1 H10N H 1.1837 1.0811 0.2297 0.136 Uiso 0.75 1 calc PR A 1 H10O H 1.1616 1.1673 0.2274 0.136 Uiso 0.75 1 calc PR A 1 H10P H 1.1889 1.1362 0.2072 0.136 Uiso 0.75 1 calc PR A 1 C98A C 1.0215(9) 1.1352(14) 0.1359(5) 0.042(9) Uani 0.25 1 d PDU A 2 C99A C 1.0118(12) 1.1778(16) 0.0845(5) 0.072(13) Uani 0.25 1 d PDU A 2 H99C H 0.9763 1.1860 0.0808 0.087 Uiso 0.25 1 calc PR A 2 H99D H 1.0229 1.1895 0.0693 0.087 Uiso 0.25 1 calc PR A 2 C110 C 1.0229(9) 1.0948(14) 0.0917(4) 0.026(7) Uani 0.25 1 d PDU A 2 H11A H 1.0083 1.0594 0.0776 0.031 Uiso 0.25 1 calc PR A 2 C111 C 1.0373(8) 1.2347(14) 0.1058(5) 0.031(8) Uani 0.25 1 d PDU A 2 H11B H 1.0305 1.2900 0.1004 0.037 Uiso 0.25 1 calc PR A 2 C112 C 1.0762(9) 1.1199(16) 0.1431(5) 0.032(8) Uani 0.25 1 d PDU A 2 H11C H 1.0915 1.1536 0.1573 0.038 Uiso 0.25 1 calc PR A 2 H11D H 1.0822 1.0650 0.1483 0.038 Uiso 0.25 1 calc PR A 2 C113 C 1.0765(8) 1.0802(16) 0.1004(5) 0.043(9) Uani 0.25 1 d PDU A 2 H11E H 1.0922 1.0879 0.0864 0.051 Uiso 0.25 1 calc PR A 2 H11F H 1.0821 1.0256 0.1062 0.051 Uiso 0.25 1 calc PR A 2 C114 C 1.0990(9) 1.1360(14) 0.1218(5) 0.049(10) Uani 0.25 1 d PDU A 2 H11G H 1.1345 1.1255 0.1272 0.058 Uiso 0.25 1 calc PR A 2 C115 C 1.0138(10) 1.2159(15) 0.1271(5) 0.036(8) Uani 0.25 1 d PDU A 2 H11H H 1.0271 1.2516 0.1411 0.043 Uiso 0.25 1 calc PR A 2 H11I H 0.9785 1.2258 0.1216 0.043 Uiso 0.25 1 calc PR A 2 C116 C 1.0914(7) 1.2214(13) 0.1142(5) 0.020(7) Uani 0.25 1 d PDU A 2 H11J H 1.1056 1.2556 0.1284 0.024 Uiso 0.25 1 calc PR A 2 H11K H 1.1072 1.2330 0.1004 0.024 Uiso 0.25 1 calc PR A 2 C117 C 1.0002(10) 1.0778(16) 0.1150(5) 0.046(9) Uani 0.25 1 d PDU A 2 H11L H 0.9646 1.0837 0.1100 0.055 Uiso 0.25 1 calc PR A 2 H11M H 1.0078 1.0237 0.1209 0.055 Uiso 0.25 1 calc PR A 2 C118 C 0.93405(14) 1.2182(2) 0.20259(7) 0.018(6) Uani 0.25 1 d PU A 2 H11N H 0.9433 1.2083 0.2205 0.028 Uiso 0.25 1 calc PR A 2 H11O H 0.8990 1.2112 0.1965 0.028 Uiso 0.25 1 calc PR A 2 H11P H 0.9428 1.2717 0.1993 0.028 Uiso 0.25 1 calc PR A 2 Na1 Na 0.14689(14) 0.9308(2) 0.02429(7) 0.0626(11) Uani 1 1 d R . . C201 C 0.12754(14) 0.8149(2) -0.02529(7) 0.091(11) Uani 0.50 1 d PRDU A 1 H20A H 0.1613 0.8316 -0.0230 0.137 Uiso 0.50 1 calc PR A 1 H20B H 0.1069 0.8448 -0.0388 0.137 Uiso 0.50 1 calc PR A 1 H20C H 0.1249 0.7593 -0.0294 0.137 Uiso 0.50 1 calc PR A 1 O202 O 0.1123(5) 0.8282(8) -0.0029(2) 0.066(4) Uani 0.50 1 d PDU A 1 C203 C 0.0620(7) 0.8046(15) -0.0032(4) 0.078(7) Uani 0.50 1 d PDU A 1 H20D H 0.0392 0.8379 -0.0152 0.093 Uiso 0.50 1 calc PR A 1 H20E H 0.0570 0.7501 -0.0091 0.093 Uiso 0.50 1 calc PR A 1 C204 C 0.0508(7) 0.8105(11) 0.0205(3) 0.055(5) Uani 0.50 1 d PDU A 1 H20F H 0.0151 0.8110 0.0182 0.066 Uiso 0.50 1 calc PR A 1 H20G H 0.0634 0.7637 0.0304 0.066 Uiso 0.50 1 calc PR A 1 O205 O 0.0699(5) 0.8761(7) 0.0338(2) 0.047(3) Uani 0.50 1 d PDU A 1 C206 C 0.0546(7) 0.8812(12) 0.0555(3) 0.049(5) Uani 0.50 1 d PDU A 1 H20H H 0.0678 0.9286 0.0644 0.073 Uiso 0.50 1 calc PR A 1 H20I H 0.0659 0.8356 0.0658 0.073 Uiso 0.50 1 calc PR A 1 H20J H 0.0191 0.8832 0.0516 0.073 Uiso 0.50 1 calc PR A 1 C211 C 0.1971(9) 0.7871(15) 0.0535(5) 0.065(6) Uani 0.50 1 d PU A 1 H21B H 0.1677 0.7851 0.0598 0.098 Uiso 0.50 1 calc PR A 1 H21C H 0.2247 0.7674 0.0662 0.098 Uiso 0.50 1 calc PR A 1 H21D H 0.1925 0.7549 0.0385 0.098 Uiso 0.50 1 calc PR A 1 O212 O 0.2046(6) 0.8517(13) 0.0486(4) 0.093(6) Uani 0.50 1 d PU A 1 C213 C 0.2500(10) 0.8432(18) 0.0381(6) 0.089(8) Uani 0.50 1 d PU A 1 H21E H 0.2784 0.8250 0.0509 0.107 Uiso 0.50 1 calc PR A 1 H21F H 0.2442 0.8069 0.0238 0.107 Uiso 0.50 1 calc PR A 1 C214 C 0.2567(17) 0.923(3) 0.0304(9) 0.185(18) Uani 0.50 1 d PU A 1 H21G H 0.2874 0.9292 0.0250 0.222 Uiso 0.50 1 calc PR A 1 H21H H 0.2559 0.9610 0.0438 0.222 Uiso 0.50 1 calc PR A 1 O215 O 0.2130(7) 0.9309(15) 0.0089(4) 0.115(7) Uani 0.50 1 d PU A 1 C216 C 0.2160(11) 1.0292(19) -0.0001(7) 0.102(10) Uani 0.50 1 d PU A 1 H21I H 0.1875 1.0415 -0.0135 0.153 Uiso 0.50 1 calc PR A 1 H21J H 0.2455 1.0374 -0.0060 0.153 Uiso 0.50 1 calc PR A 1 H21K H 0.2165 1.0633 0.0142 0.153 Uiso 0.50 1 calc PR A 1 C221 C 0.0581(9) 1.029(2) -0.0179(6) 0.128(13) Uani 0.50 1 d PDU A 1 H22A H 0.0627 0.9936 -0.0310 0.192 Uiso 0.50 1 calc PR A 1 H22B H 0.0482 1.0803 -0.0251 0.192 Uiso 0.50 1 calc PR A 1 H22C H 0.0330 1.0082 -0.0103 0.192 Uiso 0.50 1 calc PR A 1 O222 O 0.1023(5) 1.0361(9) 0.0004(3) 0.075(5) Uani 0.50 1 d PDU A 1 C223 C 0.0934(7) 1.0891(14) 0.0203(4) 0.074(7) Uani 0.50 1 d PDU A 1 H22D H 0.0760 1.1364 0.0128 0.089 Uiso 0.50 1 calc PR A 1 H22E H 0.0734 1.0624 0.0302 0.089 Uiso 0.50 1 calc PR A 1 C224 C 0.1391(9) 1.1097(13) 0.0358(5) 0.108(10) Uani 0.50 1 d PDU A 1 H22F H 0.1615 1.1266 0.0256 0.130 Uiso 0.50 1 calc PR A 1 H22G H 0.1354 1.1528 0.0470 0.130 Uiso 0.50 1 calc PR A 1 O225 O 0.1567(7) 1.0448(10) 0.0492(3) 0.095(6) Uani 0.50 1 d PDU A 1 C226 C 0.1975(10) 1.063(2) 0.0670(6) 0.134(13) Uani 0.50 1 d PDU A 1 H22H H 0.2107 1.0157 0.0760 0.201 Uiso 0.50 1 calc PR A 1 H22I H 0.1893 1.1007 0.0787 0.201 Uiso 0.50 1 calc PR A 1 H22J H 0.2217 1.0859 0.0591 0.201 Uiso 0.50 1 calc PR A 1 C231 C 0.1161(8) 0.8157(10) -0.0280(4) 0.063(8) Uani 0.50 1 d PDU A 2 H23B H 0.1458 0.7879 -0.0199 0.095 Uiso 0.50 1 calc PR A 2 H23C H 0.1137 0.8180 -0.0460 0.095 Uiso 0.50 1 calc PR A 2 H23D H 0.0879 0.7881 -0.0249 0.095 Uiso 0.50 1 calc PR A 2 O232 O 0.1176(5) 0.8929(7) -0.0183(3) 0.062(4) Uani 0.50 1 d PDU A 2 C233 C 0.0732(7) 0.9373(12) -0.0296(4) 0.075(7) Uani 0.50 1 d PDU A 2 H23E H 0.0695 0.9397 -0.0478 0.091 Uiso 0.50 1 calc PR A 2 H23F H 0.0447 0.9095 -0.0265 0.091 Uiso 0.50 1 calc PR A 2 C234 C 0.0742(7) 1.0148(11) -0.0201(3) 0.049(5) Uani 0.50 1 d PDU A 2 H23G H 0.1010 1.0446 -0.0243 0.059 Uiso 0.50 1 calc PR A 2 H23H H 0.0434 1.0417 -0.0276 0.059 Uiso 0.50 1 calc PR A 2 O235 O 0.0808(6) 1.0117(9) 0.0054(3) 0.079(5) Uani 0.50 1 d PDU A 2 C236 C 0.0724(9) 1.0813(13) 0.0154(5) 0.085(8) Uani 0.50 1 d PDU A 2 H23I H 0.0862 1.0806 0.0333 0.127 Uiso 0.50 1 calc PR A 2 H23J H 0.0374 1.0904 0.0121 0.127 Uiso 0.50 1 calc PR A 2 H23K H 0.0875 1.1231 0.0078 0.127 Uiso 0.50 1 calc PR A 2 C241 C 0.2272(7) 0.9886(14) -0.0132(4) 0.059(6) Uani 0.50 1 d PU A 2 H24B H 0.2209 0.9363 -0.0203 0.089 Uiso 0.50 1 calc PR A 2 H24C H 0.2612 1.0026 -0.0120 0.089 Uiso 0.50 1 calc PR A 2 H24D H 0.2060 1.0263 -0.0238 0.089 Uiso 0.50 1 calc PR A 2 O242 O 0.2184(5) 0.9894(10) 0.0097(3) 0.060(4) Uani 0.50 1 d PU A 2 C243 C 0.2288(8) 1.0701(13) 0.0186(4) 0.064(6) Uani 0.50 1 d PU A 2 H24E H 0.2013 1.1048 0.0112 0.077 Uiso 0.50 1 calc PR A 2 H24F H 0.2583 1.0899 0.0141 0.077 Uiso 0.50 1 calc PR A 2 C244 C 0.2365(8) 1.0663(15) 0.0479(5) 0.071(6) Uani 0.50 1 d PU A 2 H24G H 0.2651 1.0343 0.0556 0.086 Uiso 0.50 1 calc PR A 2 H24H H 0.2405 1.1191 0.0553 0.086 Uiso 0.50 1 calc PR A 2 O245 O 0.1894(5) 1.0281(8) 0.0511(2) 0.048(3) Uani 0.50 1 d PU A 2 C246 C 0.1950(8) 1.0233(16) 0.0768(4) 0.071(7) Uani 0.50 1 d PU A 2 H24I H 0.1662 0.9988 0.0804 0.107 Uiso 0.50 1 calc PR A 2 H24J H 0.1990 1.0757 0.0840 0.107 Uiso 0.50 1 calc PR A 2 H24K H 0.2237 0.9919 0.0841 0.107 Uiso 0.50 1 calc PR A 2 C251 C 0.0614(15) 0.853(2) 0.0426(8) 0.143(16) Uani 0.50 1 d PU A 2 H25B H 0.0507 0.9073 0.0414 0.214 Uiso 0.50 1 calc PR A 2 H25C H 0.0540 0.8288 0.0574 0.214 Uiso 0.50 1 calc PR A 2 H25D H 0.0444 0.8245 0.0277 0.214 Uiso 0.50 1 calc PR A 2 O252 O 0.1107(6) 0.8498(9) 0.0446(3) 0.077(4) Uani 0.50 1 d PU A 2 C253 C 0.1374(16) 0.764(2) 0.0479(8) 0.153(15) Uani 0.50 1 d PU A 2 H25E H 0.1297 0.7397 0.0627 0.184 Uiso 0.50 1 calc PR A 2 H25F H 0.1211 0.7326 0.0334 0.184 Uiso 0.50 1 calc PR A 2 C254 C 0.1760(11) 0.7573(17) 0.0499(6) 0.083(8) Uani 0.50 1 d PU A 2 H25G H 0.1823 0.7042 0.0444 0.099 Uiso 0.50 1 calc PR A 2 H25H H 0.1926 0.7620 0.0677 0.099 Uiso 0.50 1 calc PR A 2 O255 O 0.1991(6) 0.8202(11) 0.0342(4) 0.082(5) Uani 0.50 1 d PU A 2 C256 C 0.2346(16) 0.793(3) 0.0335(8) 0.148(14) Uani 0.50 1 d PU A 2 H25I H 0.2518 0.8270 0.0242 0.223 Uiso 0.50 1 calc PR A 2 H25J H 0.2287 0.7422 0.0251 0.223 Uiso 0.50 1 calc PR A 2 H25K H 0.2543 0.7857 0.0504 0.223 Uiso 0.50 1 calc PR A 2 Na2 Na 0.1142(2) 0.4880(4) 0.22455(11) 0.1080(18) Uani 1 1 d U . . C301 C 0.0862(10) 0.6240(14) 0.2624(5) 0.234(9) Uani 1 1 d DU . . H30C H 0.0551 0.6258 0.2501 0.352 Uiso 1 1 calc R . . H30D H 0.1103 0.6546 0.2564 0.352 Uiso 1 1 calc R . . H30E H 0.0824 0.6458 0.2782 0.352 Uiso 1 1 calc R . . O302 O 0.1024(8) 0.5442(12) 0.2662(4) 0.267(7) Uani 1 1 d DU . . C303 C 0.1469(10) 0.5310(16) 0.2838(5) 0.273(7) Uani 1 1 d DU . . H30F H 0.1451 0.5469 0.3007 0.328 Uiso 1 1 calc R . . H30G H 0.1741 0.5587 0.2792 0.328 Uiso 1 1 calc R . . C304 C 0.1520(11) 0.4379(16) 0.2817(5) 0.270(7) Uani 1 1 d DU . . H30H H 0.1768 0.4177 0.2960 0.324 Uiso 1 1 calc R . . H30I H 0.1207 0.4122 0.2815 0.324 Uiso 1 1 calc R . . O305 O 0.1650(8) 0.4239(12) 0.2606(4) 0.274(7) Uani 1 1 d DU . . C306 C 0.1700(12) 0.3472(16) 0.2562(6) 0.294(11) Uani 1 1 d DU . . H30J H 0.1768 0.3408 0.2398 0.441 Uiso 1 1 calc R . . H30K H 0.1399 0.3197 0.2566 0.441 Uiso 1 1 calc R . . H30L H 0.1968 0.3256 0.2689 0.441 Uiso 1 1 calc R . . C311 C 0.2021(9) 0.4905(17) 0.1838(7) 0.283(15) Uani 1 1 d DU . . H31C H 0.2047 0.5458 0.1884 0.424 Uiso 1 1 calc R . . H31D H 0.2030 0.4849 0.1663 0.424 Uiso 1 1 calc R . . H31E H 0.2293 0.4618 0.1943 0.424 Uiso 1 1 calc R . . O312 O 0.1554(6) 0.4586(11) 0.1876(4) 0.221(7) Uani 1 1 d DU . . C313 C 0.1482(7) 0.3821(12) 0.1805(4) 0.169(8) Uani 1 1 d DU . . H31F H 0.1714 0.3474 0.1917 0.202 Uiso 1 1 calc R . . H31G H 0.1513 0.3745 0.1632 0.202 Uiso 1 1 calc R . . C314 C 0.0942(8) 0.3669(14) 0.1827(4) 0.193(10) Uani 1 1 d DU . . H31H H 0.0727 0.4097 0.1747 0.232 Uiso 1 1 calc R . . H31I H 0.0819 0.3172 0.1745 0.232 Uiso 1 1 calc R . . O315 O 0.0955(6) 0.3639(10) 0.2061(3) 0.199(6) Uani 1 1 d DU . . C316 C 0.0513(8) 0.3457(17) 0.2112(5) 0.210(10) Uani 1 1 d DU . . H31J H 0.0553 0.3408 0.2292 0.315 Uiso 1 1 calc R . . H31K H 0.0394 0.2963 0.2031 0.315 Uiso 1 1 calc R . . H31L H 0.0279 0.3871 0.2048 0.315 Uiso 1 1 calc R . . C321 C 0.0188(7) 0.5840(12) 0.2013(4) 0.163(7) Uani 1 1 d DU . . H32D H 0.0095 0.5350 0.2080 0.245 Uiso 1 1 calc R . . H32E H -0.0050 0.5972 0.1860 0.245 Uiso 1 1 calc R . . H32F H 0.0201 0.6257 0.2135 0.245 Uiso 1 1 calc R . . O322 O 0.0650(5) 0.5753(7) 0.1962(3) 0.154(4) Uani 1 1 d DU . . C323 C 0.0876(8) 0.6358(12) 0.1870(4) 0.187(5) Uani 1 1 d DU . . H32G H 0.0689 0.6849 0.1861 0.224 Uiso 1 1 calc R . . H32H H 0.0928 0.6235 0.1704 0.224 Uiso 1 1 calc R . . C324 C 0.1368(10) 0.6404(15) 0.2072(5) 0.242(6) Uani 1 1 d DU . . H32I H 0.1578 0.6724 0.1992 0.290 Uiso 1 1 calc R . . H32J H 0.1291 0.6743 0.2202 0.290 Uiso 1 1 calc R . . O325 O 0.1666(8) 0.5886(12) 0.2199(5) 0.267(7) Uani 1 1 d DU . . C326 C 0.1923(11) 0.6121(18) 0.2429(5) 0.270(8) Uani 1 1 d DU . . H32K H 0.2160 0.5718 0.2500 0.405 Uiso 1 1 calc R . . H32L H 0.1701 0.6203 0.2537 0.405 Uiso 1 1 calc R . . H32M H 0.2093 0.6608 0.2413 0.405 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 0.02086(16) 0.0261(2) 0.0269(2) -0.00232(13) 0.00908(13) -0.00401(11) U2 0.02827(18) 0.0386(2) 0.0399(2) -0.01377(15) 0.01995(15) -0.01488(13) S1 0.0338(11) 0.0374(13) 0.0314(12) -0.0046(10) 0.0068(9) -0.0084(9) S2 0.0345(10) 0.0315(12) 0.0399(13) -0.0035(10) 0.0169(9) -0.0103(9) O1 0.024(3) 0.031(3) 0.026(3) -0.001(2) 0.005(2) -0.001(2) O2 0.026(3) 0.033(3) 0.023(3) -0.005(2) 0.010(2) 0.003(2) O3 0.034(3) 0.030(3) 0.027(3) -0.003(3) 0.010(2) -0.011(2) O4 0.040(3) 0.033(3) 0.042(4) -0.002(3) 0.026(3) 0.000(3) O5 0.029(3) 0.102(5) 0.031(4) -0.023(4) 0.013(3) -0.016(3) O6 0.027(4) 0.016(4) 0.042(5) 0.000(3) 0.018(3) 0.006(3) O6A 0.037(9) 0.046(10) 0.034(9) 0.001(8) 0.026(7) -0.005(8) N1 0.021(3) 0.029(4) 0.033(4) 0.004(3) 0.012(3) -0.003(3) N2 0.025(3) 0.062(5) 0.046(5) -0.015(4) 0.024(3) -0.013(3) C1 0.039(4) 0.039(5) 0.032(5) 0.009(4) 0.017(4) 0.008(4) C2 0.024(4) 0.033(5) 0.031(5) 0.006(4) 0.007(3) -0.002(3) C3 0.020(4) 0.019(4) 0.048(6) -0.006(4) 0.013(4) -0.004(3) C4 0.025(4) 0.023(5) 0.032(5) 0.000(4) 0.009(3) 0.002(3) C5 0.022(4) 0.053(6) 0.041(6) -0.003(5) 0.008(4) 0.000(4) C6 0.017(4) 0.064(6) 0.044(6) 0.011(5) 0.010(4) 0.007(4) C7 0.044(5) 0.038(5) 0.032(5) 0.000(4) 0.009(4) -0.002(4) C8 0.033(4) 0.033(5) 0.034(5) 0.017(4) 0.014(4) -0.005(4) C9 0.020(4) 0.036(5) 0.033(5) 0.004(4) 0.009(3) -0.004(3) C10 0.033(4) 0.028(5) 0.026(5) -0.006(4) 0.016(3) -0.005(3) C11 0.026(4) 0.035(5) 0.030(5) 0.004(4) 0.009(3) 0.000(3) C12 0.034(4) 0.040(5) 0.034(5) 0.001(4) 0.021(4) 0.003(4) C13 0.041(5) 0.062(6) 0.034(5) -0.011(5) 0.019(4) -0.009(5) C14 0.030(4) 0.048(6) 0.027(5) 0.005(4) 0.005(4) -0.010(4) C15 0.027(4) 0.032(5) 0.040(5) -0.003(4) 0.006(4) 0.004(4) C16 0.010(3) 0.037(5) 0.030(5) -0.016(4) 0.005(3) 0.003(3) C17 0.024(4) 0.022(5) 0.038(5) -0.009(4) 0.015(3) -0.009(3) C18 0.015(3) 0.026(5) 0.043(5) -0.007(4) 0.011(3) -0.003(3) C19 0.034(4) 0.019(5) 0.063(7) -0.007(4) 0.019(4) -0.008(4) C20 0.038(4) 0.046(6) 0.027(5) -0.002(4) 0.012(4) -0.004(4) C21 0.023(4) 0.049(6) 0.031(5) 0.012(4) 0.012(3) -0.004(4) C22 0.017(3) 0.028(4) 0.042(5) -0.001(4) 0.013(3) -0.007(3) C23 0.028(4) 0.045(6) 0.041(6) 0.001(4) 0.012(4) -0.010(4) C24 0.043(5) 0.051(6) 0.052(6) 0.012(5) 0.025(5) 0.007(4) C25 0.038(5) 0.070(7) 0.033(5) -0.004(5) 0.010(4) -0.027(5) C26 0.018(4) 0.040(5) 0.044(5) -0.008(4) 0.010(4) -0.006(3) C27 0.053(5) 0.045(6) 0.040(6) 0.018(5) 0.022(4) -0.013(4) C28 0.028(4) 0.114(9) 0.035(6) 0.017(6) 0.009(4) -0.015(5) C29 0.034(4) 0.039(5) 0.041(5) -0.009(4) 0.020(4) -0.018(4) C30 0.054(5) 0.072(7) 0.033(6) -0.012(5) 0.027(5) -0.025(5) C31 0.032(4) 0.039(5) 0.043(6) -0.003(4) 0.022(4) 0.002(4) C32 0.040(5) 0.130(11) 0.044(7) 0.008(7) 0.004(5) 0.017(6) C33 0.018(3) 0.020(4) 0.032(5) -0.005(3) 0.013(3) -0.005(3) C34 0.021(4) 0.051(6) 0.058(6) 0.002(5) 0.019(4) 0.006(4) C35 0.042(5) 0.032(5) 0.050(6) 0.009(4) 0.025(4) 0.010(4) C36 0.035(4) 0.039(5) 0.048(6) -0.012(5) -0.008(4) -0.003(4) C37 0.030(4) 0.039(5) 0.042(5) 0.003(4) 0.019(4) -0.006(4) C38 0.017(4) 0.047(6) 0.060(6) 0.004(5) 0.010(4) -0.003(4) C39 0.044(5) 0.046(6) 0.028(5) 0.004(4) 0.014(4) 0.007(4) C40 0.033(4) 0.032(5) 0.040(5) -0.009(4) 0.009(4) -0.006(4) C41 0.031(4) 0.033(5) 0.060(6) 0.007(4) 0.025(4) 0.006(4) C42 0.027(4) 0.034(5) 0.041(5) 0.006(4) 0.012(4) 0.005(4) C43 0.068(6) 0.082(8) 0.026(5) -0.013(5) 0.017(5) 0.014(6) C44 0.025(4) 0.046(6) 0.046(6) 0.008(4) 0.018(4) 0.001(4) C45 0.044(5) 0.064(7) 0.039(6) 0.012(5) 0.016(4) -0.005(5) C46 0.026(4) 0.080(8) 0.055(7) 0.020(6) 0.012(4) -0.023(5) C47 0.034(4) 0.067(7) 0.047(6) 0.022(5) 0.019(4) -0.008(4) C48 0.042(5) 0.036(5) 0.059(7) 0.016(5) 0.024(5) 0.006(4) C49 0.037(5) 0.072(8) 0.077(8) 0.053(6) 0.025(5) 0.021(5) C50 0.054(6) 0.046(6) 0.078(8) 0.038(6) 0.034(5) 0.012(5) C51 0.025(4) 0.038(5) 0.036(5) 0.012(4) 0.010(3) -0.003(3) C52 0.039(5) 0.054(6) 0.058(7) 0.028(5) 0.016(5) -0.001(4) C53 0.018(4) 0.040(5) 0.049(6) 0.015(4) 0.006(4) -0.005(3) C54 0.074(7) 0.049(6) 0.038(6) -0.022(5) 0.017(5) 0.010(5) C55 0.029(4) 0.095(8) 0.044(6) -0.011(6) 0.025(4) -0.025(5) C56 0.033(5) 0.075(7) 0.054(7) -0.034(6) 0.025(4) -0.023(5) C57 0.027(4) 0.039(5) 0.065(7) -0.029(5) 0.028(4) -0.020(4) C58 0.036(5) 0.045(6) 0.091(9) -0.023(6) 0.030(5) -0.005(4) C59 0.061(6) 0.099(7) 0.079(7) -0.020(6) 0.027(5) 0.017(5) C60 0.080(7) 0.113(8) 0.093(8) -0.028(7) 0.037(6) 0.015(6) C61 0.061(6) 0.103(8) 0.068(7) -0.018(6) 0.027(5) -0.004(6) C62 0.043(5) 0.081(8) 0.038(6) -0.010(5) 0.021(4) -0.012(5) C63 0.049(5) 0.070(7) 0.043(6) -0.011(5) 0.027(5) 0.006(5) C64 0.033(4) 0.069(7) 0.037(6) -0.017(5) 0.008(4) -0.015(4) C65 0.037(5) 0.055(6) 0.045(6) -0.012(5) 0.017(4) 0.007(4) C66 0.036(5) 0.125(10) 0.043(7) -0.009(7) -0.001(5) 0.021(6) C67 0.044(6) 0.170(13) 0.035(7) -0.008(8) 0.002(5) 0.020(7) C68 0.051(6) 0.114(10) 0.036(6) -0.016(6) 0.013(5) 0.016(6) C69 0.036(5) 0.070(7) 0.073(8) -0.046(6) 0.027(5) -0.018(5) C70 0.015(4) 0.028(6) 0.040(7) -0.012(5) 0.010(4) -0.016(4) C71 0.018(5) 0.025(6) 0.058(8) -0.008(6) 0.025(5) -0.011(4) C72 0.019(5) 0.028(6) 0.068(9) -0.021(6) 0.017(5) -0.003(5) C73 0.032(6) 0.085(11) 0.060(10) -0.015(8) 0.014(6) -0.027(7) C74 0.043(7) 0.096(12) 0.073(11) -0.033(9) 0.029(7) -0.037(8) C75 0.047(7) 0.062(9) 0.043(8) -0.005(7) 0.006(6) -0.014(6) C70A 0.068(15) 0.063(15) 0.063(15) 0.001(10) 0.012(10) -0.007(10) C71A 0.037(11) 0.023(11) 0.034(11) -0.005(9) 0.019(9) 0.006(9) C72A 0.038(10) 0.031(11) 0.031(11) 0.008(8) 0.019(8) 0.013(8) C73A 0.059(13) 0.058(14) 0.059(14) -0.004(9) 0.009(9) 0.003(9) C74A 0.042(10) 0.018(10) 0.021(10) 0.001(8) 0.010(8) -0.012(8) C75A 0.035(10) 0.041(12) 0.036(11) 0.002(9) 0.017(9) 0.002(9) C76 0.034(4) 0.036(5) 0.074(6) -0.008(4) 0.023(4) -0.004(4) C77 0.041(5) 0.048(6) 0.104(8) -0.001(5) 0.016(5) 0.011(4) C78 0.036(5) 0.066(6) 0.109(8) 0.029(6) 0.020(5) -0.001(4) C79 0.067(6) 0.042(5) 0.068(6) 0.002(5) 0.032(5) 0.005(4) C80 0.047(5) 0.074(7) 0.103(8) -0.027(6) 0.020(5) 0.005(5) C81 0.058(5) 0.048(6) 0.103(8) 0.014(5) 0.005(5) -0.007(5) C82 0.045(5) 0.062(6) 0.080(7) 0.033(5) 0.031(5) 0.025(4) C83 0.053(5) 0.030(5) 0.055(5) 0.004(4) 0.028(4) -0.001(4) C84 0.043(5) 0.049(5) 0.071(6) 0.004(5) 0.019(4) -0.005(4) C85 0.047(4) 0.052(5) 0.080(6) 0.012(5) 0.014(4) -0.008(4) C86 0.150(11) 0.205(13) 0.127(11) -0.037(10) 0.075(9) 0.037(10) C87 0.031(4) 0.034(5) 0.045(5) -0.012(4) 0.009(4) -0.001(3) C88 0.024(4) 0.053(5) 0.056(5) -0.003(5) 0.014(4) 0.001(4) C89 0.030(4) 0.052(5) 0.053(5) 0.008(4) 0.014(4) 0.010(4) C90 0.044(5) 0.066(6) 0.054(6) -0.020(5) 0.024(4) -0.016(4) C91 0.031(4) 0.059(6) 0.051(5) 0.002(5) 0.009(4) 0.002(4) C92 0.052(5) 0.047(5) 0.067(6) -0.008(5) 0.034(5) -0.002(4) C93 0.029(4) 0.082(6) 0.047(5) 0.005(5) 0.013(4) 0.002(4) C94 0.053(5) 0.055(6) 0.053(6) -0.011(5) 0.023(4) -0.003(4) C95 0.029(4) 0.055(5) 0.056(5) -0.006(5) 0.014(4) 0.000(4) C96 0.031(4) 0.040(5) 0.042(5) -0.006(4) 0.011(3) 0.004(4) C97 0.089(7) 0.144(8) 0.083(7) 0.004(7) 0.022(6) 0.019(7) C98 0.027(4) 0.026(4) 0.042(5) 0.005(4) 0.013(4) -0.001(3) C99 0.037(4) 0.042(5) 0.057(5) 0.020(4) 0.012(4) -0.007(4) C100 0.038(4) 0.033(4) 0.052(5) 0.011(4) 0.012(4) -0.002(4) C101 0.035(4) 0.045(5) 0.061(5) 0.021(4) 0.020(4) 0.000(4) C102 0.036(4) 0.022(5) 0.046(5) 0.000(4) 0.017(4) -0.004(4) C103 0.043(4) 0.038(5) 0.056(5) 0.016(4) 0.018(4) 0.000(4) C104 0.037(4) 0.037(4) 0.054(5) 0.008(4) 0.014(4) -0.004(4) C105 0.031(4) 0.034(5) 0.056(5) 0.005(4) 0.019(4) -0.002(4) C106 0.044(5) 0.041(5) 0.064(6) 0.017(5) 0.022(4) 0.000(4) C107 0.039(4) 0.032(5) 0.042(5) 0.008(4) 0.011(4) 0.006(4) C108 0.064(8) 0.129(12) 0.073(10) 0.020(9) 0.003(7) -0.028(8) C98A 0.046(12) 0.044(13) 0.037(12) 0.003(9) 0.011(9) 0.000(9) C99A 0.071(15) 0.071(16) 0.073(16) 0.000(10) 0.014(10) 0.002(10) C110 0.028(10) 0.024(11) 0.025(11) 0.000(8) 0.003(8) -0.006(8) C111 0.034(11) 0.033(11) 0.025(11) 0.011(9) 0.006(8) -0.002(8) C112 0.037(11) 0.030(11) 0.031(11) -0.010(9) 0.014(9) 0.003(8) C113 0.047(11) 0.036(12) 0.046(12) 0.000(9) 0.012(9) 0.003(9) C114 0.046(12) 0.050(13) 0.050(13) -0.003(9) 0.012(9) -0.004(9) C115 0.036(11) 0.035(12) 0.039(12) 0.001(9) 0.010(9) 0.002(9) C116 0.017(9) 0.023(10) 0.017(10) 0.005(8) -0.002(8) 0.015(8) C117 0.045(12) 0.050(12) 0.043(12) -0.002(9) 0.011(9) 0.000(9) C118 0.027(9) 0.011(9) 0.016(10) 0.001(8) 0.003(8) -0.008(8) Na1 0.066(2) 0.063(3) 0.050(3) 0.006(2) -0.003(2) 0.002(2) C201 0.094(14) 0.095(19) 0.096(19) 0.012(16) 0.044(13) -0.014(14) O202 0.073(7) 0.067(8) 0.065(8) 0.013(6) 0.033(6) -0.012(6) C203 0.082(10) 0.072(10) 0.080(10) -0.012(8) 0.023(8) -0.020(8) C204 0.054(8) 0.058(9) 0.060(9) -0.004(8) 0.030(7) -0.009(7) O205 0.050(6) 0.053(7) 0.042(7) 0.006(6) 0.018(5) -0.004(5) C206 0.040(9) 0.061(12) 0.042(11) 0.009(9) 0.004(8) -0.003(8) C211 0.061(9) 0.065(10) 0.069(10) 0.000(8) 0.015(8) 0.004(8) O212 0.083(8) 0.100(9) 0.092(9) 0.011(8) 0.014(7) 0.000(7) C213 0.082(11) 0.088(11) 0.096(12) 0.001(9) 0.019(9) 0.008(9) C214 0.18(2) 0.19(2) 0.18(2) 0.002(10) 0.046(10) -0.001(10) O215 0.096(9) 0.132(11) 0.115(10) -0.003(8) 0.020(8) 0.007(8) C216 0.109(13) 0.098(13) 0.096(13) 0.000(9) 0.016(9) -0.008(9) C221 0.105(17) 0.124(19) 0.14(2) 0.013(16) 0.000(15) -0.006(15) O222 0.078(8) 0.068(8) 0.078(8) 0.004(7) 0.018(7) 0.003(7) C223 0.083(10) 0.066(11) 0.078(11) 0.012(8) 0.029(8) -0.001(8) C224 0.122(13) 0.099(13) 0.105(13) 0.004(9) 0.028(9) -0.017(9) O225 0.108(9) 0.092(9) 0.081(9) -0.006(7) 0.012(7) -0.007(8) C226 0.121(18) 0.14(2) 0.15(2) 0.008(16) 0.042(16) -0.060(15) C231 0.079(12) 0.060(15) 0.065(15) 0.008(12) 0.044(11) -0.003(11) O232 0.058(7) 0.055(7) 0.067(8) 0.012(6) 0.004(6) -0.004(6) C233 0.069(9) 0.087(11) 0.072(10) 0.007(8) 0.018(8) 0.001(8) C234 0.043(8) 0.049(9) 0.058(9) 0.008(7) 0.018(7) 0.000(7) O235 0.076(8) 0.077(8) 0.084(9) -0.004(7) 0.019(7) 0.008(7) C236 0.081(14) 0.071(14) 0.104(16) 0.004(13) 0.024(12) 0.014(12) C241 0.048(10) 0.061(12) 0.071(13) 0.005(10) 0.020(9) 0.004(9) O242 0.061(7) 0.054(7) 0.054(7) -0.005(6) -0.008(6) 0.001(6) C243 0.057(8) 0.067(10) 0.070(10) 0.000(8) 0.020(7) -0.009(8) C244 0.064(9) 0.075(10) 0.079(10) 0.002(8) 0.025(8) -0.007(8) O245 0.056(6) 0.050(7) 0.039(6) 0.008(6) 0.012(5) -0.006(6) C246 0.064(12) 0.086(14) 0.062(13) 0.008(12) 0.010(10) -0.009(11) C251 0.14(2) 0.15(2) 0.14(2) -0.017(17) 0.037(17) -0.012(17) O252 0.083(8) 0.071(8) 0.070(8) -0.006(7) 0.007(7) -0.005(7) C253 0.157(17) 0.148(17) 0.154(17) -0.002(10) 0.039(10) -0.007(10) C254 0.079(11) 0.080(11) 0.086(11) 0.007(9) 0.015(8) 0.001(9) O255 0.078(8) 0.075(8) 0.091(9) 0.005(7) 0.015(7) 0.020(7) C256 0.14(2) 0.15(2) 0.16(2) 0.000(17) 0.029(16) 0.025(17) Na2 0.116(4) 0.106(4) 0.087(4) -0.004(3) -0.008(3) -0.016(3) C301 0.245(15) 0.224(15) 0.240(15) -0.001(13) 0.070(12) 0.053(12) O302 0.266(9) 0.268(9) 0.262(9) 0.002(7) 0.054(7) 0.007(7) C303 0.269(9) 0.275(9) 0.269(9) 0.001(7) 0.050(7) 0.007(7) C304 0.265(9) 0.271(9) 0.270(9) -0.002(7) 0.055(7) 0.014(7) O305 0.270(9) 0.273(9) 0.270(9) -0.010(7) 0.048(7) 0.018(7) C306 0.279(15) 0.289(17) 0.300(16) -0.004(14) 0.041(13) 0.011(14) C311 0.26(2) 0.29(2) 0.33(2) 0.040(17) 0.108(17) 0.001(17) O312 0.215(10) 0.221(11) 0.226(11) 0.001(8) 0.049(8) 0.010(8) C313 0.173(11) 0.154(11) 0.177(12) -0.014(9) 0.037(9) -0.004(9) C314 0.201(13) 0.190(13) 0.195(13) -0.016(9) 0.060(9) 0.009(9) O315 0.225(10) 0.189(9) 0.178(10) 0.009(8) 0.040(8) 0.026(8) C316 0.154(15) 0.262(19) 0.212(18) 0.050(15) 0.039(13) -0.032(14) C321 0.188(16) 0.152(13) 0.152(15) -0.012(12) 0.045(13) 0.009(13) O322 0.174(10) 0.126(8) 0.191(11) 0.027(7) 0.103(8) 0.013(7) C323 0.211(12) 0.152(10) 0.222(13) 0.033(9) 0.102(10) 0.018(9) C324 0.258(13) 0.205(12) 0.273(15) 0.040(11) 0.085(11) 0.031(11) O325 0.277(14) 0.230(12) 0.292(16) 0.042(12) 0.064(12) 0.035(11) C326 0.268(17) 0.241(15) 0.296(19) 0.021(15) 0.056(15) 0.033(13) _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 O1 2.180(5) . ? U1 O2 2.201(5) . ? U1 O3 2.245(5) . ? U1 N1 2.628(6) . ? U1 S1 2.690(2) . ? U1 S2 2.714(2) . ? U1 U2 3.8914(6) . ? U2 O6A 2.13(2) . ? U2 O4 2.199(5) . ? U2 O5 2.220(6) . ? U2 O6 2.258(7) . ? U2 N2 2.633(7) . ? U2 S2 2.688(2) . ? U2 S1 2.711(2) . ? O1 C3 1.358(8) . ? O2 C10 1.340(9) . ? O3 C17 1.340(9) . ? O4 C57 1.338(9) . ? O5 C64 1.352(10) . ? O6 C71 1.344(12) . ? O6A C71A 1.35(3) . ? N1 C15 1.478(10) . ? N1 C8 1.495(9) . ? N1 C1 1.517(10) . ? N2 C69 1.495(11) . ? N2 C62 1.502(12) . ? N2 C55 1.503(9) . ? C1 C2 1.516(10) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.403(11) . ? C2 C3 1.413(11) . ? C3 C4 1.406(10) . ? C4 C5 1.406(10) . ? C4 C22 1.537(11) . ? C5 C6 1.398(12) . ? C5 H5A 0.9500 . ? C6 C7 1.401(11) . ? C6 C32 1.540(11) . ? C7 H7A 0.9500 . ? C8 C9 1.500(11) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.379(11) . ? C9 C14 1.397(11) . ? C10 C11 1.457(10) . ? C11 C12 1.383(11) . ? C11 C33 1.539(11) . ? C12 C13 1.398(12) . ? C12 H12A 0.9500 . ? C13 C14 1.387(12) . ? C13 C43 1.531(12) . ? C14 H14A 0.9500 . ? C15 C16 1.549(11) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C21 1.370(11) . ? C16 C17 1.378(11) . ? C17 C18 1.420(11) . ? C18 C19 1.429(11) . ? C18 C44 1.549(12) . ? C19 C20 1.386(12) . ? C19 H19A 0.9500 . ? C20 C21 1.393(12) . ? C20 C54 1.499(12) . ? C21 H21A 0.9500 . ? C22 C31 1.537(11) . ? C22 C26 1.540(9) . ? C22 C29 1.549(11) . ? C23 C26 1.522(12) . ? C23 C30 1.547(12) . ? C23 C27 1.548(12) . ? C23 H23A 1.0000 . ? C24 C28 1.524(14) . ? C24 C27 1.526(11) . ? C24 C31 1.531(12) . ? C24 H24A 1.0000 . ? C25 C28 1.512(14) . ? C25 C29 1.543(12) . ? C25 C30 1.565(12) . ? C25 H25A 1.0000 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C42 1.523(10) . ? C33 C37 1.528(10) . ? C33 C40 1.548(11) . ? C34 C38 1.527(13) . ? C34 C37 1.536(12) . ? C34 C41 1.550(12) . ? C34 H34A 1.0000 . ? C35 C39 1.501(12) . ? C35 C42 1.539(12) . ? C35 C41 1.554(10) . ? C35 H35A 1.0000 . ? C36 C38 1.518(12) . ? C36 C40 1.539(12) . ? C36 C39 1.541(12) . ? C36 H36A 1.0000 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C51 1.526(10) . ? C44 C53 1.532(11) . ? C44 C48 1.572(12) . ? C45 C46 1.525(12) . ? C45 C47 1.545(12) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C53 1.537(12) . ? C46 C49 1.538(14) . ? C46 H46A 1.0000 . ? C47 C52 1.554(14) . ? C47 C51 1.559(11) . ? C47 H47A 1.0000 . ? C48 C50 1.522(13) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.537(14) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C52 1.508(12) . ? C50 H50A 1.0000 . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.478(14) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C61 1.405(14) . ? C56 C57 1.413(14) . ? C57 C58 1.430(13) . ? C58 C59 1.388(14) . ? C58 C76 1.528(15) . ? C59 C60 1.358(18) . ? C59 H59A 0.9500 . ? C60 C61 1.361(17) . ? C60 C86 1.534(18) . ? C61 H61A 0.9500 . ? C62 C63 1.538(12) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C68 1.367(13) . ? C63 C64 1.432(12) . ? C64 C65 1.408(11) . ? C65 C66 1.385(13) . ? C65 C87 1.539(12) . ? C66 C67 1.373(15) . ? C66 H66A 0.9500 . ? C67 C68 1.385(14) . ? C67 C97 1.542(17) . ? C68 H68A 0.9500 . ? C69 C70A 1.14(3) . ? C69 C70 1.602(13) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C69 H69C 0.9900 . ? C69 H69D 0.9900 . ? C70 C75 1.384(14) . ? C70 C71 1.443(15) . ? C71 C72 1.394(14) . ? C72 C73 1.451(15) . ? C72 C98 1.545(17) . ? C73 C74 1.459(19) . ? C73 H73A 0.9500 . ? C74 C75 1.377(16) . ? C74 C108 1.481(19) . ? C75 H75A 0.9500 . ? C70A C75A 1.40(2) . ? C70A C71A 1.47(2) . ? C71A C72A 1.40(2) . ? C72A C73A 1.47(2) . ? C72A C98A 1.54(3) . ? C73A C74A 1.48(2) . ? C73A H73B 0.9500 . ? C74A C118 1.34(2) . ? C74A C75A 1.40(2) . ? C75A H75B 0.9500 . ? C76 C83 1.540(13) . ? C76 C80 1.567(13) . ? C76 C85 1.571(12) . ? C77 C81 1.510(14) . ? C77 C80 1.524(17) . ? C77 C84 1.535(14) . ? C77 H77A 1.0000 . ? C78 C82 1.471(15) . ? C78 C85 1.492(16) . ? C78 C81 1.559(14) . ? C78 H78A 1.0000 . ? C79 C84 1.515(13) . ? C79 C83 1.556(14) . ? C79 C82 1.562(13) . ? C79 H79A 1.0000 . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 C96 1.527(12) . ? C87 C94 1.557(12) . ? C87 C91 1.567(11) . ? C88 C91 1.517(12) . ? C88 C95 1.542(13) . ? C88 C92 1.565(13) . ? C88 H88A 1.0000 . ? C89 C93 1.511(13) . ? C89 C96 1.518(12) . ? C89 C95 1.535(11) . ? C89 H89A 1.0000 . ? C90 C92 1.533(12) . ? C90 C93 1.548(14) . ? C90 C94 1.557(13) . ? C90 H90A 1.0000 . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C98 C105 1.486(14) . ? C98 C107 1.526(15) . ? C98 C102 1.532(14) . ? C99 C100 1.511(15) . ? C99 C101 1.550(18) . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? C100 C103 1.515(15) . ? C100 C107 1.603(16) . ? C100 H10A 1.0000 . ? C101 C105 1.519(16) . ? C101 C106 1.529(16) . ? C101 H10B 1.0000 . ? C102 C104 1.498(16) . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C103 C104 1.531(17) . ? C103 H10E 0.9900 . ? C103 H10F 0.9900 . ? C104 C106 1.530(16) . ? C104 H10G 1.0000 . ? C105 H10H 0.9900 . ? C105 H10I 0.9900 . ? C106 H10J 0.9900 . ? C106 H10K 0.9900 . ? C107 H10L 0.9900 . ? C107 H10M 0.9900 . ? C108 H10N 0.9800 . ? C108 H10O 0.9800 . ? C108 H10P 0.9800 . ? C98A C115 1.47(2) . ? C98A C117 1.53(2) . ? C98A C112 1.53(2) . ? C99A C110 1.49(2) . ? C99A C111 1.57(2) . ? C99A H99C 0.9900 . ? C99A H99D 0.9900 . ? C110 C113 1.50(2) . ? C110 C117 1.60(2) . ? C110 H11A 1.0000 . ? C111 C116 1.51(2) . ? C111 C115 1.52(2) . ? C111 H11B 1.0000 . ? C112 C114 1.50(2) . ? C112 H11C 0.9900 . ? C112 H11D 0.9900 . ? C113 C114 1.54(2) . ? C113 H11E 0.9900 . ? C113 H11F 0.9900 . ? C114 C116 1.52(2) . ? C114 H11G 1.0000 . ? C115 H11H 0.9900 . ? C115 H11I 0.9900 . ? C116 H11J 0.9900 . ? C116 H11K 0.9900 . ? C117 H11L 0.9900 . ? C117 H11M 0.9900 . ? C118 H11N 0.9800 . ? C118 H11O 0.9800 . ? C118 H11P 0.9800 . ? Na1 O252 2.193(17) . ? Na1 O215 2.24(2) . ? Na1 O212 2.302(19) . ? Na1 O245 2.365(14) . ? Na1 O235 2.367(16) . ? Na1 O225 2.371(18) . ? Na1 O202 2.375(14) . ? Na1 O255 2.391(17) . ? Na1 O232 2.400(15) . ? Na1 O222 2.411(16) . ? Na1 O205 2.546(13) . ? Na1 O242 2.564(17) . ? C201 O202 1.425(12) . ? C201 H20A 0.9800 . ? C201 H20B 0.9800 . ? C201 H20C 0.9800 . ? O202 C203 1.480(18) . ? C203 C204 1.43(2) . ? C203 H20D 0.9900 . ? C203 H20E 0.9900 . ? C204 O205 1.383(18) . ? C204 H20F 0.9900 . ? C204 H20G 0.9900 . ? O205 C206 1.376(18) . ? C206 H20H 0.9800 . ? C206 H20I 0.9800 . ? C206 H20J 0.9800 . ? C211 O212 1.17(3) . ? C211 H21B 0.9800 . ? C211 H21C 0.9800 . ? C211 H21D 0.9800 . ? O212 C213 1.55(3) . ? C213 C214 1.46(5) . ? C213 H21E 0.9900 . ? C213 H21F 0.9900 . ? C214 O215 1.51(5) . ? C214 H21G 0.9900 . ? C214 H21H 0.9900 . ? O215 C216 1.77(4) . ? C216 H21I 0.9800 . ? C216 H21J 0.9800 . ? C216 H21K 0.9800 . ? C221 O222 1.421(18) . ? C221 H22A 0.9800 . ? C221 H22B 0.9800 . ? C221 H22C 0.9800 . ? O222 C223 1.496(19) . ? C223 C224 1.42(2) . ? C223 H22D 0.9900 . ? C223 H22E 0.9900 . ? C224 O225 1.365(19) . ? C224 H22F 0.9900 . ? C224 H22G 0.9900 . ? O225 C226 1.37(2) . ? C226 H22H 0.9800 . ? C226 H22I 0.9800 . ? C226 H22J 0.9800 . ? C231 O232 1.428(16) . ? C231 H23B 0.9800 . ? C231 H23C 0.9800 . ? C231 H23D 0.9800 . ? O232 C233 1.477(18) . ? C233 C234 1.43(2) . ? C233 H23E 0.9900 . ? C233 H23F 0.9900 . ? C234 O235 1.383(18) . ? C234 H23G 0.9900 . ? C234 H23H 0.9900 . ? O235 C236 1.36(2) . ? C236 H23I 0.9800 . ? C236 H23J 0.9800 . ? C236 H23K 0.9800 . ? C241 O242 1.35(3) . ? C241 H24B 0.9800 . ? C241 H24C 0.9800 . ? C241 H24D 0.9800 . ? O242 C243 1.48(3) . ? C243 C244 1.59(3) . ? C243 H24E 0.9900 . ? C243 H24F 0.9900 . ? C244 O245 1.54(2) . ? C244 H24G 0.9900 . ? C244 H24H 0.9900 . ? O245 C246 1.40(3) . ? C246 H24I 0.9800 . ? C246 H24J 0.9800 . ? C246 H24K 0.9800 . ? C251 O252 1.38(4) . ? C251 H25B 0.9800 . ? C251 H25C 0.9800 . ? C251 H25D 0.9800 . ? O252 C253 1.64(4) . ? C253 C254 1.08(4) . ? C253 H25E 0.9900 . ? C253 H25F 0.9900 . ? C254 O255 1.62(3) . ? C254 H25G 0.9900 . ? C254 H25H 0.9900 . ? O255 C256 1.12(4) . ? C256 H25I 0.9800 . ? C256 H25J 0.9800 . ? C256 H25K 0.9800 . ? Na2 O325 2.33(2) . ? Na2 O315 2.368(18) . ? Na2 O322 2.370(15) . ? Na2 O305 2.43(2) . ? Na2 O302 2.59(2) . ? Na2 O312 2.64(2) . ? Na2 C326 3.07(3) . ? C301 O302 1.445(18) . ? C301 H30C 0.9800 . ? C301 H30D 0.9800 . ? C301 H30E 0.9800 . ? O302 C303 1.42(3) . ? C303 C304 1.61(2) . ? C303 H30F 0.9900 . ? C303 H30G 0.9900 . ? C304 O305 1.33(2) . ? C304 H30H 0.9900 . ? C304 H30I 0.9900 . ? O305 C306 1.35(2) . ? C306 H30J 0.9800 . ? C306 H30K 0.9800 . ? C306 H30L 0.9800 . ? C311 O312 1.496(18) . ? C311 H31C 0.9800 . ? C311 H31D 0.9800 . ? C311 H31E 0.9800 . ? O312 C313 1.371(17) . ? C313 C314 1.59(2) . ? C313 H31F 0.9900 . ? C313 H31G 0.9900 . ? C314 O315 1.290(19) . ? C314 H31H 0.9900 . ? C314 H31I 0.9900 . ? O315 C316 1.387(18) . ? C316 H31J 0.9800 . ? C316 H31K 0.9800 . ? C316 H31L 0.9800 . ? C321 O322 1.413(16) . ? C321 H32D 0.9800 . ? C321 H32E 0.9800 . ? C321 H32F 0.9800 . ? O322 C323 1.380(17) . ? C323 C324 1.57(2) . ? C323 H32G 0.9900 . ? C323 H32H 0.9900 . ? C324 O325 1.31(2) . ? C324 H32I 0.9900 . ? C324 H32J 0.9900 . ? O325 C326 1.37(2) . ? C326 H32K 0.9800 . ? C326 H32L 0.9800 . ? C326 H32M 0.9800 . ? 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 U1 O2 150.77(19) . . ? O1 U1 O3 83.50(18) . . ? O2 U1 O3 85.00(19) . . ? O1 U1 N1 76.37(18) . . ? O2 U1 N1 74.64(18) . . ? O3 U1 N1 73.88(19) . . ? O1 U1 S1 94.43(14) . . ? O2 U1 S1 114.69(14) . . ? O3 U1 S1 108.00(14) . . ? N1 U1 S1 170.46(14) . . ? O1 U1 S2 94.59(14) . . ? O2 U1 S2 89.92(14) . . ? O3 U1 S2 165.47(15) . . ? N1 U1 S2 91.66(14) . . ? S1 U1 S2 86.49(7) . . ? O1 U1 U2 87.85(13) . . ? O2 U1 U2 114.41(13) . . ? O3 U1 U2 150.08(13) . . ? N1 U1 U2 131.52(14) . . ? S1 U1 U2 44.12(5) . . ? S2 U1 U2 43.65(5) . . ? O6A U2 O4 98.6(6) . . ? O6A U2 O5 65.9(7) . . ? O4 U2 O5 149.9(2) . . ? O6A U2 O6 23.7(6) . . ? O4 U2 O6 79.0(2) . . ? O5 U2 O6 89.5(3) . . ? O6A U2 N2 69.2(6) . . ? O4 U2 N2 75.9(2) . . ? O5 U2 N2 74.5(2) . . ? O6 U2 N2 77.0(2) . . ? O6A U2 S2 112.5(6) . . ? O4 U2 S2 96.48(16) . . ? O5 U2 S2 113.12(15) . . ? O6 U2 S2 101.66(19) . . ? N2 U2 S2 172.34(15) . . ? O6A U2 S1 154.2(7) . . ? O4 U2 S1 96.15(15) . . ? O5 U2 S1 91.04(19) . . ? O6 U2 S1 170.80(18) . . ? N2 U2 S1 94.26(17) . . ? S2 U2 S1 86.58(6) . . ? O6A U2 U1 156.2(6) . . ? O4 U2 U1 90.33(15) . . ? O5 U2 U1 114.31(17) . . ? O6 U2 U1 143.18(19) . . ? N2 U2 U1 134.57(15) . . ? S2 U2 U1 44.18(4) . . ? S1 U2 U1 43.68(5) . . ? U1 S1 U2 92.19(7) . . ? U2 S2 U1 92.17(7) . . ? C3 O1 U1 141.9(5) . . ? C10 O2 U1 145.6(5) . . ? C17 O3 U1 131.4(4) . . ? C57 O4 U2 141.3(5) . . ? C64 O5 U2 145.2(5) . . ? C71 O6 U2 126.2(6) . . ? C71A O6A U2 132.4(19) . . ? C15 N1 C8 112.7(6) . . ? C15 N1 C1 108.2(6) . . ? C8 N1 C1 104.9(6) . . ? C15 N1 U1 117.6(5) . . ? C8 N1 U1 106.4(4) . . ? C1 N1 U1 106.2(5) . . ? C69 N2 C62 112.8(7) . . ? C69 N2 C55 109.9(7) . . ? C62 N2 C55 104.0(7) . . ? C69 N2 U2 116.9(6) . . ? C62 N2 U2 105.8(5) . . ? C55 N2 U2 106.5(5) . . ? C2 C1 N1 116.1(7) . . ? C2 C1 H1A 108.3 . . ? N1 C1 H1A 108.3 . . ? C2 C1 H1B 108.3 . . ? N1 C1 H1B 108.3 . . ? H1A C1 H1B 107.4 . . ? C7 C2 C3 119.6(7) . . ? C7 C2 C1 119.4(7) . . ? C3 C2 C1 120.9(7) . . ? O1 C3 C4 121.5(7) . . ? O1 C3 C2 116.6(6) . . ? C4 C3 C2 121.9(7) . . ? C3 C4 C5 115.9(7) . . ? C3 C4 C22 122.7(7) . . ? C5 C4 C22 121.4(7) . . ? C6 C5 C4 124.1(7) . . ? C6 C5 H5A 118.0 . . ? C4 C5 H5A 118.0 . . ? C5 C6 C7 118.2(7) . . ? C5 C6 C32 120.0(7) . . ? C7 C6 C32 121.8(8) . . ? C6 C7 C2 120.1(8) . . ? C6 C7 H7A 119.9 . . ? C2 C7 H7A 119.9 . . ? N1 C8 C9 118.2(6) . . ? N1 C8 H8A 107.8 . . ? C9 C8 H8A 107.8 . . ? N1 C8 H8B 107.8 . . ? C9 C8 H8B 107.8 . . ? H8A C8 H8B 107.1 . . ? C10 C9 C14 120.4(7) . . ? C10 C9 C8 121.6(7) . . ? C14 C9 C8 117.8(7) . . ? O2 C10 C9 119.0(7) . . ? O2 C10 C11 121.6(7) . . ? C9 C10 C11 119.4(7) . . ? C12 C11 C10 116.8(7) . . ? C12 C11 C33 121.6(7) . . ? C10 C11 C33 121.6(7) . . ? C11 C12 C13 124.5(7) . . ? C11 C12 H12A 117.7 . . ? C13 C12 H12A 117.7 . . ? C14 C13 C12 116.5(8) . . ? C14 C13 C43 121.8(8) . . ? C12 C13 C43 121.6(8) . . ? C13 C14 C9 122.2(8) . . ? C13 C14 H14A 118.9 . . ? C9 C14 H14A 118.9 . . ? N1 C15 C16 118.9(6) . . ? N1 C15 H15A 107.6 . . ? C16 C15 H15A 107.6 . . ? N1 C15 H15B 107.6 . . ? C16 C15 H15B 107.6 . . ? H15A C15 H15B 107.0 . . ? C21 C16 C17 122.7(8) . . ? C21 C16 C15 118.3(7) . . ? C17 C16 C15 118.8(7) . . ? O3 C17 C16 120.5(7) . . ? O3 C17 C18 120.3(7) . . ? C16 C17 C18 119.2(7) . . ? C17 C18 C19 116.1(8) . . ? C17 C18 C44 120.5(7) . . ? C19 C18 C44 123.3(7) . . ? C20 C19 C18 123.8(8) . . ? C20 C19 H19A 118.1 . . ? C18 C19 H19A 118.1 . . ? C19 C20 C21 117.0(8) . . ? C19 C20 C54 120.5(8) . . ? C21 C20 C54 122.3(8) . . ? C16 C21 C20 120.8(8) . . ? C16 C21 H21A 119.6 . . ? C20 C21 H21A 119.6 . . ? C4 C22 C31 109.3(6) . . ? C4 C22 C26 112.6(6) . . ? C31 C22 C26 107.1(6) . . ? C4 C22 C29 112.0(6) . . ? C31 C22 C29 108.9(7) . . ? C26 C22 C29 106.7(6) . . ? C26 C23 C30 108.7(7) . . ? C26 C23 C27 109.0(7) . . ? C30 C23 C27 111.0(7) . . ? C26 C23 H23A 109.4 . . ? C30 C23 H23A 109.4 . . ? C27 C23 H23A 109.4 . . ? C28 C24 C27 110.0(8) . . ? C28 C24 C31 109.2(7) . . ? C27 C24 C31 109.1(7) . . ? C28 C24 H24A 109.5 . . ? C27 C24 H24A 109.5 . . ? C31 C24 H24A 109.5 . . ? C28 C25 C29 110.6(8) . . ? C28 C25 C30 111.0(7) . . ? C29 C25 C30 107.6(7) . . ? C28 C25 H25A 109.2 . . ? C29 C25 H25A 109.2 . . ? C30 C25 H25A 109.2 . . ? C23 C26 C22 112.3(7) . . ? C23 C26 H26A 109.1 . . ? C22 C26 H26A 109.1 . . ? C23 C26 H26B 109.1 . . ? C22 C26 H26B 109.1 . . ? H26A C26 H26B 107.9 . . ? C24 C27 C23 108.9(7) . . ? C24 C27 H27A 109.9 . . ? C23 C27 H27A 109.9 . . ? C24 C27 H27B 109.9 . . ? C23 C27 H27B 109.9 . . ? H27A C27 H27B 108.3 . . ? C25 C28 C24 110.2(7) . . ? C25 C28 H28A 109.6 . . ? C24 C28 H28A 109.6 . . ? C25 C28 H28B 109.6 . . ? C24 C28 H28B 109.6 . . ? H28A C28 H28B 108.1 . . ? C25 C29 C22 110.6(7) . . ? C25 C29 H29A 109.5 . . ? C22 C29 H29A 109.5 . . ? C25 C29 H29B 109.5 . . ? C22 C29 H29B 109.5 . . ? H29A C29 H29B 108.1 . . ? C23 C30 C25 107.4(7) . . ? C23 C30 H30A 110.2 . . ? C25 C30 H30A 110.2 . . ? C23 C30 H30B 110.2 . . ? C25 C30 H30B 110.2 . . ? H30A C30 H30B 108.5 . . ? C24 C31 C22 111.8(7) . . ? C24 C31 H31A 109.3 . . ? C22 C31 H31A 109.3 . . ? C24 C31 H31B 109.3 . . ? C22 C31 H31B 109.3 . . ? H31A C31 H31B 107.9 . . ? C6 C32 H32A 109.5 . . ? C6 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C6 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C42 C33 C37 107.6(6) . . ? C42 C33 C11 109.1(6) . . ? C37 C33 C11 112.8(6) . . ? C42 C33 C40 108.9(7) . . ? C37 C33 C40 106.9(6) . . ? C11 C33 C40 111.4(6) . . ? C38 C34 C37 112.0(7) . . ? C38 C34 C41 108.9(8) . . ? C37 C34 C41 108.0(6) . . ? C38 C34 H34A 109.3 . . ? C37 C34 H34A 109.3 . . ? C41 C34 H34A 109.3 . . ? C39 C35 C42 110.1(7) . . ? C39 C35 C41 111.0(7) . . ? C42 C35 C41 108.9(7) . . ? C39 C35 H35A 108.9 . . ? C42 C35 H35A 108.9 . . ? C41 C35 H35A 108.9 . . ? C38 C36 C40 109.1(8) . . ? C38 C36 C39 109.5(7) . . ? C40 C36 C39 109.8(7) . . ? C38 C36 H36A 109.5 . . ? C40 C36 H36A 109.5 . . ? C39 C36 H36A 109.5 . . ? C33 C37 C34 111.4(7) . . ? C33 C37 H37A 109.3 . . ? C34 C37 H37A 109.3 . . ? C33 C37 H37B 109.3 . . ? C34 C37 H37B 109.3 . . ? H37A C37 H37B 108.0 . . ? C36 C38 C34 109.2(6) . . ? C36 C38 H38A 109.8 . . ? C34 C38 H38A 109.8 . . ? C36 C38 H38B 109.8 . . ? C34 C38 H38B 109.8 . . ? H38A C38 H38B 108.3 . . ? C35 C39 C36 109.0(7) . . ? C35 C39 H39A 109.9 . . ? C36 C39 H39A 109.9 . . ? C35 C39 H39B 109.9 . . ? C36 C39 H39B 109.9 . . ? H39A C39 H39B 108.3 . . ? C36 C40 C33 111.3(7) . . ? C36 C40 H40A 109.4 . . ? C33 C40 H40A 109.4 . . ? C36 C40 H40B 109.4 . . ? C33 C40 H40B 109.4 . . ? H40A C40 H40B 108.0 . . ? C34 C41 C35 107.5(7) . . ? C34 C41 H41A 110.2 . . ? C35 C41 H41A 110.2 . . ? C34 C41 H41B 110.2 . . ? C35 C41 H41B 110.2 . . ? H41A C41 H41B 108.5 . . ? C33 C42 C35 111.1(6) . . ? C33 C42 H42A 109.4 . . ? C35 C42 H42A 109.4 . . ? C33 C42 H42B 109.4 . . ? C35 C42 H42B 109.4 . . ? H42A C42 H42B 108.0 . . ? C13 C43 H43A 109.5 . . ? C13 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C13 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C51 C44 C53 110.2(7) . . ? C51 C44 C18 110.5(6) . . ? C53 C44 C18 111.0(6) . . ? C51 C44 C48 107.8(7) . . ? C53 C44 C48 106.4(7) . . ? C18 C44 C48 110.9(7) . . ? C46 C45 C47 108.5(8) . . ? C46 C45 H45A 110.0 . . ? C47 C45 H45A 110.0 . . ? C46 C45 H45B 110.0 . . ? C47 C45 H45B 110.0 . . ? H45A C45 H45B 108.4 . . ? C45 C46 C53 110.3(7) . . ? C45 C46 C49 110.6(7) . . ? C53 C46 C49 109.3(9) . . ? C45 C46 H46A 108.9 . . ? C53 C46 H46A 108.9 . . ? C49 C46 H46A 108.9 . . ? C45 C47 C52 109.6(7) . . ? C45 C47 C51 109.7(7) . . ? C52 C47 C51 108.9(8) . . ? C45 C47 H47A 109.5 . . ? C52 C47 H47A 109.5 . . ? C51 C47 H47A 109.5 . . ? C50 C48 C44 110.1(8) . . ? C50 C48 H48A 109.6 . . ? C44 C48 H48A 109.6 . . ? C50 C48 H48B 109.6 . . ? C44 C48 H48B 109.6 . . ? H48A C48 H48B 108.2 . . ? C50 C49 C46 107.1(7) . . ? C50 C49 H49A 110.3 . . ? C46 C49 H49A 110.3 . . ? C50 C49 H49B 110.3 . . ? C46 C49 H49B 110.3 . . ? H49A C49 H49B 108.5 . . ? C52 C50 C48 109.8(8) . . ? C52 C50 C49 110.9(9) . . ? C48 C50 C49 111.0(7) . . ? C52 C50 H50A 108.3 . . ? C48 C50 H50A 108.3 . . ? C49 C50 H50A 108.3 . . ? C44 C51 C47 110.1(7) . . ? C44 C51 H51A 109.6 . . ? C47 C51 H51A 109.6 . . ? C44 C51 H51B 109.6 . . ? C47 C51 H51B 109.6 . . ? H51A C51 H51B 108.2 . . ? C50 C52 C47 108.6(7) . . ? C50 C52 H52A 110.0 . . ? C47 C52 H52A 110.0 . . ? C50 C52 H52B 110.0 . . ? C47 C52 H52B 110.0 . . ? H52A C52 H52B 108.3 . . ? C44 C53 C46 111.2(6) . . ? C44 C53 H53A 109.4 . . ? C46 C53 H53A 109.4 . . ? C44 C53 H53B 109.4 . . ? C46 C53 H53B 109.4 . . ? H53A C53 H53B 108.0 . . ? C20 C54 H54A 109.5 . . ? C20 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C20 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C56 C55 N2 115.6(8) . . ? C56 C55 H55A 108.4 . . ? N2 C55 H55A 108.4 . . ? C56 C55 H55B 108.4 . . ? N2 C55 H55B 108.4 . . ? H55A C55 H55B 107.4 . . ? C61 C56 C57 118.1(10) . . ? C61 C56 C55 121.1(10) . . ? C57 C56 C55 120.8(8) . . ? O4 C57 C56 117.9(8) . . ? O4 C57 C58 121.4(9) . . ? C56 C57 C58 120.7(8) . . ? C59 C58 C57 115.8(11) . . ? C59 C58 C76 121.7(9) . . ? C57 C58 C76 122.4(8) . . ? C60 C59 C58 124.7(12) . . ? C60 C59 H59A 117.7 . . ? C58 C59 H59A 117.7 . . ? C59 C60 C61 118.8(12) . . ? C59 C60 C86 123.2(14) . . ? C61 C60 C86 118.0(15) . . ? C60 C61 C56 121.8(12) . . ? C60 C61 H61A 119.1 . . ? C56 C61 H61A 119.1 . . ? N2 C62 C63 115.1(8) . . ? N2 C62 H62A 108.5 . . ? C63 C62 H62A 108.5 . . ? N2 C62 H62B 108.5 . . ? C63 C62 H62B 108.5 . . ? H62A C62 H62B 107.5 . . ? C68 C63 C64 120.3(9) . . ? C68 C63 C62 119.5(9) . . ? C64 C63 C62 120.3(8) . . ? O5 C64 C65 124.4(8) . . ? O5 C64 C63 117.7(7) . . ? C65 C64 C63 117.8(8) . . ? C66 C65 C64 118.6(9) . . ? C66 C65 C87 120.7(8) . . ? C64 C65 C87 120.6(8) . . ? C67 C66 C65 123.5(9) . . ? C67 C66 H66A 118.2 . . ? C65 C66 H66A 118.2 . . ? C66 C67 C68 117.6(9) . . ? C66 C67 C97 121.2(10) . . ? C68 C67 C97 121.1(11) . . ? C63 C68 C67 121.8(10) . . ? C63 C68 H68A 119.1 . . ? C67 C68 H68A 119.1 . . ? C70A C69 N2 120(2) . . ? C70A C69 C70 61.9(19) . . ? N2 C69 C70 119.4(7) . . ? C70A C69 H69A 130.0 . . ? N2 C69 H69A 107.5 . . ? C70 C69 H69A 107.5 . . ? C70A C69 H69B 47.0 . . ? N2 C69 H69B 107.5 . . ? C70 C69 H69B 107.5 . . ? H69A C69 H69B 107.0 . . ? C70A C69 H69C 107.2 . . ? N2 C69 H69C 107.2 . . ? C70 C69 H69C 131.0 . . ? H69B C69 H69C 69.1 . . ? C70A C69 H69D 107.2 . . ? N2 C69 H69D 107.2 . . ? C70 C69 H69D 47.2 . . ? H69A C69 H69D 68.8 . . ? H69B C69 H69D 144.5 . . ? H69C C69 H69D 106.9 . . ? C75 C70 C71 120.3(9) . . ? C75 C70 C69 117.4(10) . . ? C71 C70 C69 122.2(8) . . ? O6 C71 C72 122.1(10) . . ? O6 C71 C70 118.4(8) . . ? C72 C71 C70 119.4(9) . . ? C71 C72 C73 116.8(11) . . ? C71 C72 C98 121.6(9) . . ? C73 C72 C98 121.6(10) . . ? C72 C73 C74 123.5(11) . . ? C72 C73 H73A 118.3 . . ? C74 C73 H73A 118.3 . . ? C75 C74 C73 114.7(11) . . ? C75 C74 C108 130.5(14) . . ? C73 C74 C108 114.5(12) . . ? C74 C75 C70 123.9(12) . . ? C74 C75 H75A 118.0 . . ? C70 C75 H75A 118.0 . . ? C69 C70A C75A 123(3) . . ? C69 C70A C71A 112(2) . . ? C75A C70A C71A 122(2) . . ? O6A C71A C72A 113(2) . . ? O6A C71A C70A 121(2) . . ? C72A C71A C70A 115.5(19) . . ? C71A C72A C73A 116(2) . . ? C71A C72A C98A 125(2) . . ? C73A C72A C98A 114(2) . . ? C72A C73A C74A 126(2) . . ? C72A C73A H73B 117.0 . . ? C74A C73A H73B 117.0 . . ? C118 C74A C75A 115.0(19) . . ? C118 C74A C73A 134.0(19) . . ? C75A C74A C73A 110.0(19) . . ? C74A C75A C70A 124(2) . . ? C74A C75A H75B 117.8 . . ? C70A C75A H75B 117.8 . . ? C58 C76 C83 113.3(8) . . ? C58 C76 C80 112.7(8) . . ? C83 C76 C80 106.8(8) . . ? C58 C76 C85 110.5(8) . . ? C83 C76 C85 107.7(8) . . ? C80 C76 C85 105.4(8) . . ? C81 C77 C80 110.0(9) . . ? C81 C77 C84 109.6(10) . . ? C80 C77 C84 109.0(9) . . ? C81 C77 H77A 109.4 . . ? C80 C77 H77A 109.4 . . ? C84 C77 H77A 109.4 . . ? C82 C78 C85 112.6(9) . . ? C82 C78 C81 110.7(9) . . ? C85 C78 C81 111.4(10) . . ? C82 C78 H78A 107.3 . . ? C85 C78 H78A 107.3 . . ? C81 C78 H78A 107.3 . . ? C84 C79 C83 108.4(8) . . ? C84 C79 C82 109.3(8) . . ? C83 C79 C82 107.6(8) . . ? C84 C79 H79A 110.5 . . ? C83 C79 H79A 110.5 . . ? C82 C79 H79A 110.5 . . ? C77 C80 C76 112.5(9) . . ? C77 C80 H80A 109.1 . . ? C76 C80 H80A 109.1 . . ? C77 C80 H80B 109.1 . . ? C76 C80 H80B 109.1 . . ? H80A C80 H80B 107.8 . . ? C77 C81 C78 106.8(8) . . ? C77 C81 H81A 110.4 . . ? C78 C81 H81A 110.4 . . ? C77 C81 H81B 110.4 . . ? C78 C81 H81B 110.4 . . ? H81A C81 H81B 108.6 . . ? C78 C82 C79 108.8(9) . . ? C78 C82 H82A 109.9 . . ? C79 C82 H82A 109.9 . . ? C78 C82 H82B 109.9 . . ? C79 C82 H82B 109.9 . . ? H82A C82 H82B 108.3 . . ? C76 C83 C79 112.5(8) . . ? C76 C83 H83A 109.1 . . ? C79 C83 H83A 109.1 . . ? C76 C83 H83B 109.1 . . ? C79 C83 H83B 109.1 . . ? H83A C83 H83B 107.8 . . ? C79 C84 C77 110.7(8) . . ? C79 C84 H84A 109.5 . . ? C77 C84 H84A 109.5 . . ? C79 C84 H84B 109.5 . . ? C77 C84 H84B 109.5 . . ? H84A C84 H84B 108.1 . . ? C78 C85 C76 110.0(8) . . ? C78 C85 H85A 109.7 . . ? C76 C85 H85A 109.7 . . ? C78 C85 H85B 109.7 . . ? C76 C85 H85B 109.7 . . ? H85A C85 H85B 108.2 . . ? C60 C86 H86A 109.5 . . ? C60 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C60 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C96 C87 C65 110.6(7) . . ? C96 C87 C94 108.7(7) . . ? C65 C87 C94 111.0(7) . . ? C96 C87 C91 109.2(7) . . ? C65 C87 C91 111.4(7) . . ? C94 C87 C91 105.8(7) . . ? C91 C88 C95 111.1(7) . . ? C91 C88 C92 110.1(7) . . ? C95 C88 C92 107.6(8) . . ? C91 C88 H88A 109.3 . . ? C95 C88 H88A 109.3 . . ? C92 C88 H88A 109.3 . . ? C93 C89 C96 109.8(7) . . ? C93 C89 C95 108.6(7) . . ? C96 C89 C95 111.7(7) . . ? C93 C89 H89A 108.9 . . ? C96 C89 H89A 108.9 . . ? C95 C89 H89A 108.9 . . ? C92 C90 C93 109.8(7) . . ? C92 C90 C94 108.8(8) . . ? C93 C90 C94 109.6(8) . . ? C92 C90 H90A 109.6 . . ? C93 C90 H90A 109.6 . . ? C94 C90 H90A 109.6 . . ? C88 C91 C87 110.9(7) . . ? C88 C91 H91A 109.5 . . ? C87 C91 H91A 109.5 . . ? C88 C91 H91B 109.5 . . ? C87 C91 H91B 109.5 . . ? H91A C91 H91B 108.0 . . ? C90 C92 C88 108.3(7) . . ? C90 C92 H92A 110.0 . . ? C88 C92 H92A 110.0 . . ? C90 C92 H92B 110.0 . . ? C88 C92 H92B 110.0 . . ? H92A C92 H92B 108.4 . . ? C89 C93 C90 109.4(8) . . ? C89 C93 H93A 109.8 . . ? C90 C93 H93A 109.8 . . ? C89 C93 H93B 109.8 . . ? C90 C93 H93B 109.8 . . ? H93A C93 H93B 108.2 . . ? C87 C94 C90 110.5(8) . . ? C87 C94 H94A 109.5 . . ? C90 C94 H94A 109.5 . . ? C87 C94 H94B 109.5 . . ? C90 C94 H94B 109.5 . . ? H94A C94 H94B 108.1 . . ? C89 C95 C88 108.9(7) . . ? C89 C95 H95A 109.9 . . ? C88 C95 H95A 109.9 . . ? C89 C95 H95B 109.9 . . ? C88 C95 H95B 109.9 . . ? H95A C95 H95B 108.3 . . ? C89 C96 C87 111.2(7) . . ? C89 C96 H96A 109.4 . . ? C87 C96 H96A 109.4 . . ? C89 C96 H96B 109.4 . . ? C87 C96 H96B 109.4 . . ? H96A C96 H96B 108.0 . . ? C67 C97 H97A 109.5 . . ? C67 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C67 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C105 C98 C107 108.7(9) . . ? C105 C98 C102 107.9(9) . . ? C107 C98 C102 106.8(9) . . ? C105 C98 C72 110.6(9) . . ? C107 C98 C72 110.4(8) . . ? C102 C98 C72 112.2(9) . . ? C100 C99 C101 109.3(10) . . ? C100 C99 H99A 109.8 . . ? C101 C99 H99A 109.8 . . ? C100 C99 H99B 109.8 . . ? C101 C99 H99B 109.8 . . ? H99A C99 H99B 108.3 . . ? C99 C100 C103 112.8(10) . . ? C99 C100 C107 106.1(10) . . ? C103 C100 C107 109.0(9) . . ? C99 C100 H10A 109.6 . . ? C103 C100 H10A 109.6 . . ? C107 C100 H10A 109.6 . . ? C105 C101 C106 110.6(10) . . ? C105 C101 C99 106.9(10) . . ? C106 C101 C99 110.8(10) . . ? C105 C101 H10B 109.5 . . ? C106 C101 H10B 109.5 . . ? C99 C101 H10B 109.5 . . ? C104 C102 C98 111.8(9) . . ? C104 C102 H10C 109.3 . . ? C98 C102 H10C 109.3 . . ? C104 C102 H10D 109.3 . . ? C98 C102 H10D 109.3 . . ? H10C C102 H10D 107.9 . . ? C100 C103 C104 107.7(10) . . ? C100 C103 H10E 110.2 . . ? C104 C103 H10E 110.2 . . ? C100 C103 H10F 110.2 . . ? C104 C103 H10F 110.2 . . ? H10E C103 H10F 108.5 . . ? C102 C104 C106 110.0(10) . . ? C102 C104 C103 111.3(10) . . ? C106 C104 C103 110.4(10) . . ? C102 C104 H10G 108.4 . . ? C106 C104 H10G 108.4 . . ? C103 C104 H10G 108.4 . . ? C98 C105 C101 112.7(9) . . ? C98 C105 H10H 109.1 . . ? C101 C105 H10H 109.1 . . ? C98 C105 H10I 109.1 . . ? C101 C105 H10I 109.1 . . ? H10H C105 H10I 107.8 . . ? C101 C106 C104 107.1(10) . . ? C101 C106 H10J 110.3 . . ? C104 C106 H10J 110.3 . . ? C101 C106 H10K 110.3 . . ? C104 C106 H10K 110.3 . . ? H10J C106 H10K 108.6 . . ? C98 C107 C100 110.3(9) . . ? C98 C107 H10L 109.6 . . ? C100 C107 H10L 109.6 . . ? C98 C107 H10M 109.6 . . ? C100 C107 H10M 109.6 . . ? H10L C107 H10M 108.1 . . ? C74 C108 H10N 109.5 . . ? C74 C108 H10O 109.5 . . ? H10N C108 H10O 109.5 . . ? C74 C108 H10P 109.5 . . ? H10N C108 H10P 109.5 . . ? H10O C108 H10P 109.5 . . ? C115 C98A C117 111(2) . . ? C115 C98A C112 107.9(19) . . ? C117 C98A C112 106.2(19) . . ? C115 C98A C72A 118(2) . . ? C117 C98A C72A 105(2) . . ? C112 C98A C72A 108(2) . . ? C110 C99A C111 111.3(18) . . ? C110 C99A H99C 109.4 . . ? C111 C99A H99C 109.4 . . ? C110 C99A H99D 109.4 . . ? C111 C99A H99D 109.4 . . ? H99C C99A H99D 108.0 . . ? C99A C110 C113 112(2) . . ? C99A C110 C117 107(2) . . ? C113 C110 C117 106.3(18) . . ? C99A C110 H11A 110.5 . . ? C113 C110 H11A 110.5 . . ? C117 C110 H11A 110.5 . . ? C116 C111 C115 109.3(18) . . ? C116 C111 C99A 113(2) . . ? C115 C111 C99A 104.1(19) . . ? C116 C111 H11B 110.2 . . ? C115 C111 H11B 110.2 . . ? C99A C111 H11B 110.2 . . ? C114 C112 C98A 111.4(18) . . ? C114 C112 H11C 109.3 . . ? C98A C112 H11C 109.3 . . ? C114 C112 H11D 109.3 . . ? C98A C112 H11D 109.3 . . ? H11C C112 H11D 108.0 . . ? C110 C113 C114 110.2(18) . . ? C110 C113 H11E 109.6 . . ? C114 C113 H11E 109.6 . . ? C110 C113 H11F 109.6 . . ? C114 C113 H11F 109.6 . . ? H11E C113 H11F 108.1 . . ? C112 C114 C116 109.6(19) . . ? C112 C114 C113 108.2(19) . . ? C116 C114 C113 112.4(19) . . ? C112 C114 H11G 108.9 . . ? C116 C114 H11G 108.9 . . ? C113 C114 H11G 108.9 . . ? C98A C115 C111 113.6(18) . . ? C98A C115 H11H 108.9 . . ? C111 C115 H11H 108.9 . . ? C98A C115 H11I 108.9 . . ? C111 C115 H11I 108.9 . . ? H11H C115 H11I 107.7 . . ? C111 C116 C114 107.2(17) . . ? C111 C116 H11J 110.3 . . ? C114 C116 H11J 110.3 . . ? C111 C116 H11K 110.3 . . ? C114 C116 H11K 110.3 . . ? H11J C116 H11K 108.5 . . ? C98A C117 C110 109.4(17) . . ? C98A C117 H11L 109.8 . . ? C110 C117 H11L 109.8 . . ? C98A C117 H11M 109.8 . . ? C110 C117 H11M 109.8 . . ? H11L C117 H11M 108.2 . . ? C74A C118 H11N 109.5 . . ? C74A C118 H11O 109.5 . . ? H11N C118 H11O 109.5 . . ? C74A C118 H11P 109.5 . . ? H11N C118 H11P 109.5 . . ? H11O C118 H11P 109.5 . . ? O252 Na1 O215 137.2(8) . . ? O252 Na1 O212 71.4(7) . . ? O215 Na1 O212 71.2(8) . . ? O252 Na1 O245 110.9(5) . . ? O215 Na1 O245 83.6(7) . . ? O212 Na1 O245 82.1(6) . . ? O252 Na1 O235 100.3(6) . . ? O215 Na1 O235 118.7(7) . . ? O212 Na1 O235 169.6(7) . . ? O245 Na1 O235 95.5(5) . . ? O252 Na1 O225 103.2(7) . . ? O215 Na1 O225 103.1(8) . . ? O212 Na1 O225 100.2(7) . . ? O245 Na1 O225 23.2(5) . . ? O235 Na1 O225 75.2(6) . . ? O252 Na1 O202 71.4(5) . . ? O215 Na1 O202 91.0(7) . . ? O212 Na1 O202 93.7(7) . . ? O245 Na1 O202 174.0(5) . . ? O235 Na1 O202 89.4(5) . . ? O225 Na1 O202 162.8(6) . . ? O252 Na1 O255 73.7(7) . . ? O215 Na1 O255 63.7(8) . . ? O212 Na1 O255 23.2(6) . . ? O245 Na1 O255 102.7(6) . . ? O235 Na1 O255 161.7(6) . . ? O225 Na1 O255 122.7(7) . . ? O202 Na1 O255 72.4(6) . . ? O252 Na1 O232 103.8(5) . . ? O215 Na1 O232 75.7(7) . . ? O212 Na1 O232 116.6(6) . . ? O245 Na1 O232 144.6(5) . . ? O235 Na1 O232 70.8(5) . . ? O225 Na1 O232 139.6(5) . . ? O202 Na1 O232 34.8(4) . . ? O255 Na1 O232 93.5(6) . . ? O252 Na1 O222 120.5(6) . . ? O215 Na1 O222 99.7(7) . . ? O212 Na1 O222 166.1(7) . . ? O245 Na1 O222 86.5(5) . . ? O235 Na1 O222 20.2(5) . . ? O225 Na1 O222 71.0(5) . . ? O202 Na1 O222 97.1(5) . . ? O255 Na1 O222 159.4(7) . . ? O232 Na1 O222 69.5(4) . . ? O252 Na1 O205 29.5(5) . . ? O215 Na1 O205 156.6(7) . . ? O212 Na1 O205 100.8(6) . . ? O245 Na1 O205 117.8(4) . . ? O235 Na1 O205 71.2(5) . . ? O225 Na1 O205 99.9(6) . . ? O202 Na1 O205 67.1(4) . . ? O255 Na1 O205 100.1(6) . . ? O232 Na1 O205 89.4(4) . . ? O222 Na1 O205 91.4(5) . . ? O252 Na1 O242 156.0(6) . . ? O215 Na1 O242 23.1(6) . . ? O212 Na1 O242 84.8(6) . . ? O245 Na1 O242 66.2(5) . . ? O235 Na1 O242 103.6(6) . . ? O225 Na1 O242 82.4(6) . . ? O202 Na1 O242 109.2(5) . . ? O255 Na1 O242 83.6(6) . . ? O232 Na1 O242 84.9(5) . . ? O222 Na1 O242 83.4(5) . . ? O205 Na1 O242 173.4(5) . . ? O202 C201 H20A 109.5 . . ? O202 C201 H20B 109.5 . . ? H20A C201 H20B 109.5 . . ? O202 C201 H20C 109.5 . . ? H20A C201 H20C 109.5 . . ? H20B C201 H20C 109.5 . . ? C201 O202 C203 116.0(12) . . ? C201 O202 Na1 120.3(7) . . ? C203 O202 Na1 117.5(11) . . ? C204 C203 O202 113.3(15) . . ? C204 C203 H20D 108.9 . . ? O202 C203 H20D 108.9 . . ? C204 C203 H20E 108.9 . . ? O202 C203 H20E 108.9 . . ? H20D C203 H20E 107.7 . . ? O205 C204 C203 113.6(15) . . ? O205 C204 H20F 108.8 . . ? C203 C204 H20F 108.8 . . ? O205 C204 H20G 108.8 . . ? C203 C204 H20G 108.8 . . ? H20F C204 H20G 107.7 . . ? C206 O205 C204 110.5(13) . . ? C206 O205 Na1 128.5(11) . . ? C204 O205 Na1 116.0(9) . . ? O205 C206 H20H 109.5 . . ? O205 C206 H20I 109.5 . . ? H20H C206 H20I 109.5 . . ? O205 C206 H20J 109.5 . . ? H20H C206 H20J 109.5 . . ? H20I C206 H20J 109.5 . . ? O212 C211 H21B 109.5 . . ? Na1 C211 H21B 83.7 . . ? O212 C211 H21C 109.5 . . ? Na1 C211 H21C 147.0 . . ? H21B C211 H21C 109.5 . . ? O212 C211 H21D 109.5 . . ? Na1 C211 H21D 93.2 . . ? H21B C211 H21D 109.5 . . ? H21C C211 H21D 109.5 . . ? C211 O212 C213 102(2) . . ? C211 O212 Na1 123.3(18) . . ? C213 O212 Na1 112.1(16) . . ? C214 C213 O212 102(3) . . ? C214 C213 H21E 111.5 . . ? O212 C213 H21E 111.5 . . ? C214 C213 H21F 111.5 . . ? O212 C213 H21F 111.5 . . ? H21E C213 H21F 109.3 . . ? C213 C214 O215 100(3) . . ? C213 C214 Na1 83(2) . . ? C213 C214 H21G 111.8 . . ? O215 C214 H21G 111.8 . . ? Na1 C214 H21G 155.3 . . ? C213 C214 H21H 111.8 . . ? O215 C214 H21H 111.8 . . ? Na1 C214 H21H 81.4 . . ? H21G C214 H21H 109.5 . . ? C214 O215 C216 103(3) . . ? C214 O215 Na1 108(2) . . ? C216 O215 Na1 102.0(15) . . ? O215 C216 H21I 109.5 . . ? Na1 C216 H21I 87.4 . . ? O215 C216 H21J 109.5 . . ? Na1 C216 H21J 153.6 . . ? H21I C216 H21J 109.5 . . ? O215 C216 H21K 109.5 . . ? Na1 C216 H21K 82.2 . . ? H21I C216 H21K 109.5 . . ? H21J C216 H21K 109.5 . . ? O222 C221 H22A 109.5 . . ? O222 C221 H22B 109.5 . . ? H22A C221 H22B 109.5 . . ? O222 C221 H22C 109.5 . . ? H22A C221 H22C 109.5 . . ? H22B C221 H22C 109.5 . . ? C221 O222 C223 107.7(17) . . ? C221 O222 Na1 126.0(18) . . ? C223 O222 Na1 102.1(12) . . ? C224 C223 O222 107.8(17) . . ? C224 C223 Na1 79.2(13) . . ? O222 C223 Na1 49.6(9) . . ? C224 C223 H22D 110.1 . . ? O222 C223 H22D 110.1 . . ? Na1 C223 H22D 159.7 . . ? C224 C223 H22E 110.1 . . ? O222 C223 H22E 110.1 . . ? Na1 C223 H22E 83.7 . . ? H22D C223 H22E 108.5 . . ? O225 C224 C223 106.9(18) . . ? O225 C224 H22F 110.3 . . ? C223 C224 H22F 110.3 . . ? O225 C224 H22G 110.3 . . ? C223 C224 H22G 110.3 . . ? H22F C224 H22G 108.6 . . ? C224 O225 C226 110.1(19) . . ? C224 O225 Na1 112.2(14) . . ? C226 O225 Na1 125(2) . . ? O225 C226 H22H 109.5 . . ? O225 C226 H22I 109.5 . . ? H22H C226 H22I 109.5 . . ? O225 C226 H22J 109.5 . . ? H22H C226 H22J 109.5 . . ? H22I C226 H22J 109.5 . . ? O232 C231 H23B 109.5 . . ? O232 C231 H23C 109.5 . . ? H23B C231 H23C 109.5 . . ? O232 C231 H23D 109.5 . . ? H23B C231 H23D 109.5 . . ? H23C C231 H23D 109.5 . . ? C231 O232 C233 111.9(14) . . ? C231 O232 Na1 126.5(12) . . ? C233 O232 Na1 109.8(11) . . ? C234 C233 O232 112.5(15) . . ? C234 C233 H23E 109.1 . . ? O232 C233 H23E 109.1 . . ? C234 C233 H23F 109.1 . . ? O232 C233 H23F 109.1 . . ? H23E C233 H23F 107.8 . . ? O235 C234 C233 109.2(16) . . ? O235 C234 H23G 109.8 . . ? C233 C234 H23G 109.8 . . ? O235 C234 H23H 109.8 . . ? C233 C234 H23H 109.8 . . ? H23G C234 H23H 108.3 . . ? C236 O235 C234 112.6(17) . . ? C236 O235 Na1 122.3(14) . . ? C234 O235 Na1 112.0(11) . . ? O235 C236 H23I 109.5 . . ? O235 C236 H23J 109.5 . . ? H23I C236 H23J 109.5 . . ? O235 C236 H23K 109.5 . . ? H23I C236 H23K 109.5 . . ? H23J C236 H23K 109.5 . . ? O242 C241 H24B 109.5 . . ? O242 C241 H24C 109.5 . . ? H24B C241 H24C 109.5 . . ? O242 C241 H24D 109.5 . . ? H24B C241 H24D 109.5 . . ? H24C C241 H24D 109.5 . . ? C241 O242 C243 104.8(18) . . ? C241 O242 Na1 129.0(12) . . ? C243 O242 Na1 111.9(12) . . ? O242 C243 C244 105.6(18) . . ? O242 C243 H24E 110.6 . . ? C244 C243 H24E 110.6 . . ? O242 C243 H24F 110.6 . . ? C244 C243 H24F 110.6 . . ? H24E C243 H24F 108.7 . . ? O245 C244 C243 102.9(16) . . ? O245 C244 H24G 111.2 . . ? C243 C244 H24G 111.2 . . ? O245 C244 H24H 111.2 . . ? C243 C244 H24H 111.2 . . ? H24G C244 H24H 109.1 . . ? C246 O245 C244 104.6(16) . . ? C246 O245 Na1 120.9(13) . . ? C244 O245 Na1 123.9(12) . . ? O245 C246 H24I 109.5 . . ? O245 C246 H24J 109.5 . . ? H24I C246 H24J 109.5 . . ? O245 C246 H24K 109.5 . . ? H24I C246 H24K 109.5 . . ? H24J C246 H24K 109.5 . . ? O252 C251 H25B 109.5 . . ? O252 C251 H25C 109.5 . . ? H25B C251 H25C 109.5 . . ? O252 C251 H25D 109.5 . . ? H25B C251 H25D 109.5 . . ? H25C C251 H25D 109.5 . . ? C251 O252 C253 118(3) . . ? C251 O252 Na1 122(2) . . ? C253 O252 Na1 111.3(18) . . ? C254 C253 O252 123(4) . . ? C254 C253 H25E 106.6 . . ? O252 C253 H25E 106.6 . . ? C254 C253 H25F 106.6 . . ? O252 C253 H25F 106.6 . . ? H25E C253 H25F 106.6 . . ? C253 C254 O255 114(3) . . ? C253 C254 H25G 108.8 . . ? O255 C254 H25G 108.8 . . ? C253 C254 H25H 108.8 . . ? O255 C254 H25H 108.8 . . ? H25G C254 H25H 107.7 . . ? C256 O255 C254 103(3) . . ? C256 O255 Na1 147(3) . . ? C254 O255 Na1 110.1(14) . . ? O255 C256 H25I 109.5 . . ? O255 C256 H25J 109.5 . . ? H25I C256 H25J 109.5 . . ? O255 C256 H25K 109.5 . . ? H25I C256 H25K 109.5 . . ? H25J C256 H25K 109.5 . . ? O325 Na2 O315 134.5(8) . . ? O325 Na2 O322 75.5(6) . . ? O315 Na2 O322 104.3(6) . . ? O325 Na2 O305 99.0(8) . . ? O315 Na2 O305 88.6(7) . . ? O322 Na2 O305 166.3(7) . . ? O325 Na2 O302 92.5(8) . . ? O315 Na2 O302 130.9(7) . . ? O322 Na2 O302 100.1(6) . . ? O305 Na2 O302 67.3(7) . . ? O325 Na2 O312 69.1(7) . . ? O315 Na2 O312 65.6(6) . . ? O322 Na2 O312 84.6(5) . . ? O305 Na2 O312 105.4(7) . . ? O302 Na2 O312 159.5(7) . . ? O325 Na2 C326 24.9(7) . . ? O315 Na2 C326 146.8(8) . . ? O322 Na2 C326 92.7(6) . . ? O305 Na2 C326 78.6(7) . . ? O302 Na2 C326 71.6(8) . . ? O312 Na2 C326 88.3(7) . . ? O302 C301 H30C 109.5 . . ? O302 C301 H30D 109.5 . . ? H30C C301 H30D 109.5 . . ? O302 C301 H30E 109.5 . . ? H30C C301 H30E 109.5 . . ? H30D C301 H30E 109.5 . . ? C303 O302 C301 117(2) . . ? C303 O302 Na2 105.7(17) . . ? C301 O302 Na2 109.2(17) . . ? O302 C303 C304 101(2) . . ? O302 C303 H30F 111.6 . . ? C304 C303 H30F 111.6 . . ? O302 C303 H30G 111.6 . . ? C304 C303 H30G 111.6 . . ? H30F C303 H30G 109.4 . . ? O305 C304 C303 107(2) . . ? O305 C304 H30H 110.3 . . ? C303 C304 H30H 110.3 . . ? O305 C304 H30I 110.3 . . ? C303 C304 H30I 110.3 . . ? H30H C304 H30I 108.6 . . ? C304 O305 C306 114(2) . . ? C304 O305 Na2 114.0(18) . . ? C306 O305 Na2 111(2) . . ? O305 C306 H30J 109.5 . . ? O305 C306 H30K 109.5 . . ? H30J C306 H30K 109.5 . . ? O305 C306 H30L 109.5 . . ? H30J C306 H30L 109.5 . . ? H30K C306 H30L 109.5 . . ? O312 C311 H31C 109.5 . . ? O312 C311 H31D 109.5 . . ? H31C C311 H31D 109.5 . . ? O312 C311 H31E 109.5 . . ? H31C C311 H31E 109.5 . . ? H31D C311 H31E 109.5 . . ? C313 O312 C311 112.8(19) . . ? C313 O312 Na2 110.1(13) . . ? C311 O312 Na2 127.5(17) . . ? O312 C313 C314 102.4(17) . . ? O312 C313 H31F 111.3 . . ? C314 C313 H31F 111.3 . . ? O312 C313 H31G 111.3 . . ? C314 C313 H31G 111.3 . . ? H31F C313 H31G 109.2 . . ? O315 C314 C313 106.7(18) . . ? O315 C314 H31H 110.4 . . ? C313 C314 H31H 110.4 . . ? O315 C314 H31I 110.4 . . ? C313 C314 H31I 110.4 . . ? H31H C314 H31I 108.6 . . ? C314 O315 C316 113.7(19) . . ? C314 O315 Na2 110.4(15) . . ? C316 O315 Na2 103.6(16) . . ? O315 C316 H31J 109.5 . . ? O315 C316 H31K 109.5 . . ? H31J C316 H31K 109.5 . . ? O315 C316 H31L 109.5 . . ? H31J C316 H31L 109.5 . . ? H31K C316 H31L 109.5 . . ? O322 C321 H32D 109.5 . . ? O322 C321 H32E 109.5 . . ? H32D C321 H32E 109.5 . . ? O322 C321 H32F 109.5 . . ? H32D C321 H32F 109.5 . . ? H32E C321 H32F 109.5 . . ? C323 O322 C321 122.0(16) . . ? C323 O322 Na2 117.9(12) . . ? C321 O322 Na2 111.2(12) . . ? O322 C323 C324 100.7(17) . . ? O322 C323 H32G 111.6 . . ? C324 C323 H32G 111.6 . . ? O322 C323 H32H 111.6 . . ? C324 C323 H32H 111.6 . . ? H32G C323 H32H 109.4 . . ? O325 C324 C323 134(2) . . ? O325 C324 H32I 103.6 . . ? C323 C324 H32I 103.6 . . ? O325 C324 H32J 103.6 . . ? C323 C324 H32J 103.6 . . ? H32I C324 H32J 105.3 . . ? C324 O325 C326 116(2) . . ? C324 O325 Na2 102.3(17) . . ? C326 O325 Na2 109(2) . . ? O325 C326 Na2 45.9(16) . . ? O325 C326 H32K 109.5 . . ? Na2 C326 H32K 91.0 . . ? O325 C326 H32L 109.5 . . ? Na2 C326 H32L 77.4 . . ? H32K C326 H32L 109.5 . . ? O325 C326 H32M 109.5 . . ? Na2 C326 H32M 153.6 . . ? H32K C326 H32M 109.5 . . ? H32L C326 H32M 109.5 . . ? 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 U1 U2 O6A -112.6(16) . . . . ? O2 U1 U2 O6A 47.8(16) . . . . ? O3 U1 U2 O6A 174.4(16) . . . . ? N1 U1 U2 O6A -43.0(16) . . . . ? S1 U1 U2 O6A 148.8(16) . . . . ? S2 U1 U2 O6A -13.7(16) . . . . ? O1 U1 U2 O4 0.04(19) . . . . ? O2 U1 U2 O4 160.4(2) . . . . ? O3 U1 U2 O4 -73.0(3) . . . . ? N1 U1 U2 O4 69.7(2) . . . . ? S1 U1 U2 O4 -98.57(16) . . . . ? S2 U1 U2 O4 98.98(16) . . . . ? O1 U1 U2 O5 162.2(2) . . . . ? O2 U1 U2 O5 -37.4(2) . . . . ? O3 U1 U2 O5 89.2(3) . . . . ? N1 U1 U2 O5 -128.1(2) . . . . ? S1 U1 U2 O5 63.63(19) . . . . ? S2 U1 U2 O5 -98.82(19) . . . . ? O1 U1 U2 O6 -71.9(3) . . . . ? O2 U1 U2 O6 88.5(3) . . . . ? O3 U1 U2 O6 -144.9(4) . . . . ? N1 U1 U2 O6 -2.2(3) . . . . ? S1 U1 U2 O6 -170.5(3) . . . . ? S2 U1 U2 O6 27.1(3) . . . . ? O1 U1 U2 N2 70.3(3) . . . . ? O2 U1 U2 N2 -129.3(3) . . . . ? O3 U1 U2 N2 -2.7(3) . . . . ? N1 U1 U2 N2 140.0(3) . . . . ? S1 U1 U2 N2 -28.3(2) . . . . ? S2 U1 U2 N2 169.3(2) . . . . ? O1 U1 U2 S2 -98.93(15) . . . . ? O2 U1 U2 S2 61.45(16) . . . . ? O3 U1 U2 S2 -171.9(3) . . . . ? N1 U1 U2 S2 -29.31(18) . . . . ? S1 U1 U2 S2 162.45(9) . . . . ? O1 U1 U2 S1 98.62(15) . . . . ? O2 U1 U2 S1 -101.00(16) . . . . ? O3 U1 U2 S1 25.6(3) . . . . ? N1 U1 U2 S1 168.24(17) . . . . ? S2 U1 U2 S1 -162.45(9) . . . . ? O1 U1 S1 U2 -82.30(14) . . . . ? O2 U1 S1 U2 100.33(15) . . . . ? O3 U1 S1 U2 -166.89(14) . . . . ? S2 U1 S1 U2 12.04(6) . . . . ? O6A U2 S1 U1 -151.3(12) . . . . ? O4 U2 S1 U1 84.01(16) . . . . ? O5 U2 S1 U1 -125.25(15) . . . . ? N2 U2 S1 U1 160.22(15) . . . . ? S2 U2 S1 U1 -12.15(6) . . . . ? O6A U2 S2 U1 174.1(7) . . . . ? O4 U2 S2 U1 -83.76(15) . . . . ? O5 U2 S2 U1 101.7(2) . . . . ? O6 U2 S2 U1 -163.83(17) . . . . ? S1 U2 S2 U1 12.04(6) . . . . ? O1 U1 S2 U2 82.03(14) . . . . ? O2 U1 S2 U2 -126.88(14) . . . . ? O3 U1 S2 U2 163.8(5) . . . . ? N1 U1 S2 U2 158.49(14) . . . . ? S1 U1 S2 U2 -12.14(6) . . . . ? O2 U1 O1 C3 12.6(9) . . . . ? O3 U1 O1 C3 -54.8(7) . . . . ? N1 U1 O1 C3 20.1(7) . . . . ? S1 U1 O1 C3 -162.5(7) . . . . ? S2 U1 O1 C3 110.7(7) . . . . ? U2 U1 O1 C3 153.8(7) . . . . ? O1 U1 O2 C10 17.2(10) . . . . ? O3 U1 O2 C10 84.3(8) . . . . ? N1 U1 O2 C10 9.7(8) . . . . ? S1 U1 O2 C10 -168.2(8) . . . . ? S2 U1 O2 C10 -82.1(8) . . . . ? U2 U1 O2 C10 -119.4(8) . . . . ? O1 U1 O3 C17 130.1(6) . . . . ? O2 U1 O3 C17 -23.0(6) . . . . ? N1 U1 O3 C17 52.4(6) . . . . ? S1 U1 O3 C17 -137.3(6) . . . . ? S2 U1 O3 C17 46.9(10) . . . . ? U2 U1 O3 C17 -155.8(5) . . . . ? O6A U2 O4 C57 -48.5(10) . . . . ? O5 U2 O4 C57 7.5(11) . . . . ? O6 U2 O4 C57 -61.8(8) . . . . ? N2 U2 O4 C57 17.4(8) . . . . ? S2 U2 O4 C57 -162.5(8) . . . . ? S1 U2 O4 C57 110.3(8) . . . . ? U1 U2 O4 C57 153.7(8) . . . . ? O6A U2 O5 C64 74.5(13) . . . . ? O4 U2 O5 C64 10.8(14) . . . . ? O6 U2 O5 C64 77.4(11) . . . . ? N2 U2 O5 C64 0.7(11) . . . . ? S2 U2 O5 C64 179.8(11) . . . . ? S1 U2 O5 C64 -93.4(11) . . . . ? U1 U2 O5 C64 -131.7(11) . . . . ? O6A U2 O6 C71 -9.5(15) . . . . ? O4 U2 O6 C71 135.9(8) . . . . ? O5 U2 O6 C71 -16.1(8) . . . . ? N2 U2 O6 C71 58.1(8) . . . . ? S2 U2 O6 C71 -129.6(7) . . . . ? U1 U2 O6 C71 -148.5(7) . . . . ? O4 U2 O6A C71A 20(3) . . . . ? O5 U2 O6A C71A -133(3) . . . . ? O6 U2 O6A C71A 54(2) . . . . ? N2 U2 O6A C71A -52(2) . . . . ? S2 U2 O6A C71A 120(2) . . . . ? S1 U2 O6A C71A -105(3) . . . . ? U1 U2 O6A C71A 131(2) . . . . ? O1 U1 N1 C15 -88.8(5) . . . . ? O2 U1 N1 C15 87.5(5) . . . . ? O3 U1 N1 C15 -1.7(5) . . . . ? S2 U1 N1 C15 176.9(5) . . . . ? U2 U1 N1 C15 -163.3(4) . . . . ? O1 U1 N1 C8 143.8(5) . . . . ? O2 U1 N1 C8 -40.0(4) . . . . ? O3 U1 N1 C8 -129.1(5) . . . . ? S2 U1 N1 C8 49.5(4) . . . . ? U2 U1 N1 C8 69.2(5) . . . . ? O1 U1 N1 C1 32.5(4) . . . . ? O2 U1 N1 C1 -151.3(5) . . . . ? O3 U1 N1 C1 119.5(5) . . . . ? S2 U1 N1 C1 -61.8(4) . . . . ? U2 U1 N1 C1 -42.1(5) . . . . ? O6A U2 N2 C69 14.7(9) . . . . ? O4 U2 N2 C69 -90.5(6) . . . . ? O5 U2 N2 C69 84.4(6) . . . . ? O6 U2 N2 C69 -8.7(5) . . . . ? S1 U2 N2 C69 174.3(5) . . . . ? U1 U2 N2 C69 -166.6(5) . . . . ? O6A U2 N2 C62 -111.8(8) . . . . ? O4 U2 N2 C62 143.0(5) . . . . ? O5 U2 N2 C62 -42.2(5) . . . . ? O6 U2 N2 C62 -135.3(5) . . . . ? S1 U2 N2 C62 47.7(5) . . . . ? U1 U2 N2 C62 66.9(5) . . . . ? O6A U2 N2 C55 137.9(9) . . . . ? O4 U2 N2 C55 32.8(6) . . . . ? O5 U2 N2 C55 -152.4(6) . . . . ? O6 U2 N2 C55 114.5(6) . . . . ? S1 U2 N2 C55 -62.5(6) . . . . ? U1 U2 N2 C55 -43.4(7) . . . . ? C15 N1 C1 C2 55.5(9) . . . . ? C8 N1 C1 C2 176.0(7) . . . . ? U1 N1 C1 C2 -71.6(7) . . . . ? N1 C1 C2 C7 -120.1(8) . . . . ? N1 C1 C2 C3 59.5(11) . . . . ? U1 O1 C3 C4 141.7(7) . . . . ? U1 O1 C3 C2 -41.1(11) . . . . ? C7 C2 C3 O1 -179.4(7) . . . . ? C1 C2 C3 O1 1.0(11) . . . . ? C7 C2 C3 C4 -2.2(12) . . . . ? C1 C2 C3 C4 178.2(7) . . . . ? O1 C3 C4 C5 176.3(7) . . . . ? C2 C3 C4 C5 -0.8(11) . . . . ? O1 C3 C4 C22 -5.7(11) . . . . ? C2 C3 C4 C22 177.3(7) . . . . ? C3 C4 C5 C6 0.7(12) . . . . ? C22 C4 C5 C6 -177.4(8) . . . . ? C4 C5 C6 C7 2.4(14) . . . . ? C4 C5 C6 C32 180.0(9) . . . . ? C5 C6 C7 C2 -5.4(13) . . . . ? C32 C6 C7 C2 177.1(9) . . . . ? C3 C2 C7 C6 5.3(13) . . . . ? C1 C2 C7 C6 -175.1(8) . . . . ? C15 N1 C8 C9 -59.0(9) . . . . ? C1 N1 C8 C9 -176.4(7) . . . . ? U1 N1 C8 C9 71.3(8) . . . . ? N1 C8 C9 C10 -57.3(10) . . . . ? N1 C8 C9 C14 128.1(8) . . . . ? U1 O2 C10 C9 5.7(12) . . . . ? U1 O2 C10 C11 -174.3(5) . . . . ? C14 C9 C10 O2 -175.8(7) . . . . ? C8 C9 C10 O2 9.8(11) . . . . ? C14 C9 C10 C11 4.1(11) . . . . ? C8 C9 C10 C11 -170.3(7) . . . . ? O2 C10 C11 C12 176.0(7) . . . . ? C9 C10 C11 C12 -4.0(11) . . . . ? O2 C10 C11 C33 -1.7(11) . . . . ? C9 C10 C11 C33 178.3(7) . . . . ? C10 C11 C12 C13 0.5(12) . . . . ? C33 C11 C12 C13 178.2(8) . . . . ? C11 C12 C13 C14 2.8(13) . . . . ? C11 C12 C13 C43 -178.1(8) . . . . ? C12 C13 C14 C9 -2.7(12) . . . . ? C43 C13 C14 C9 178.1(8) . . . . ? C10 C9 C14 C13 -0.7(12) . . . . ? C8 C9 C14 C13 173.9(7) . . . . ? C8 N1 C15 C16 82.9(8) . . . . ? C1 N1 C15 C16 -161.6(7) . . . . ? U1 N1 C15 C16 -41.4(8) . . . . ? N1 C15 C16 C21 -127.4(7) . . . . ? N1 C15 C16 C17 58.4(9) . . . . ? U1 O3 C17 C16 -55.4(9) . . . . ? U1 O3 C17 C18 126.5(6) . . . . ? C21 C16 C17 O3 175.0(6) . . . . ? C15 C16 C17 O3 -11.1(9) . . . . ? C21 C16 C17 C18 -6.9(10) . . . . ? C15 C16 C17 C18 167.1(6) . . . . ? O3 C17 C18 C19 -177.9(6) . . . . ? C16 C17 C18 C19 4.0(9) . . . . ? O3 C17 C18 C44 5.4(9) . . . . ? C16 C17 C18 C44 -172.7(6) . . . . ? C17 C18 C19 C20 1.0(10) . . . . ? C44 C18 C19 C20 177.5(7) . . . . ? C18 C19 C20 C21 -3.1(11) . . . . ? C18 C19 C20 C54 -178.7(7) . . . . ? C17 C16 C21 C20 4.7(11) . . . . ? C15 C16 C21 C20 -169.3(7) . . . . ? C19 C20 C21 C16 0.3(11) . . . . ? C54 C20 C21 C16 175.8(7) . . . . ? C3 C4 C22 C31 -62.7(9) . . . . ? C5 C4 C22 C31 115.3(8) . . . . ? C3 C4 C22 C26 178.4(7) . . . . ? C5 C4 C22 C26 -3.7(10) . . . . ? C3 C4 C22 C29 58.1(9) . . . . ? C5 C4 C22 C29 -124.0(8) . . . . ? C30 C23 C26 C22 61.4(9) . . . . ? C27 C23 C26 C22 -59.8(9) . . . . ? C4 C22 C26 C23 177.9(7) . . . . ? C31 C22 C26 C23 57.7(9) . . . . ? C29 C22 C26 C23 -58.7(9) . . . . ? C28 C24 C27 C23 59.5(10) . . . . ? C31 C24 C27 C23 -60.3(10) . . . . ? C26 C23 C27 C24 59.7(9) . . . . ? C30 C23 C27 C24 -60.0(10) . . . . ? C29 C25 C28 C24 -59.5(9) . . . . ? C30 C25 C28 C24 59.8(10) . . . . ? C27 C24 C28 C25 -60.2(10) . . . . ? C31 C24 C28 C25 59.6(9) . . . . ? C28 C25 C29 C22 57.8(9) . . . . ? C30 C25 C29 C22 -63.5(9) . . . . ? C4 C22 C29 C25 -176.6(6) . . . . ? C31 C22 C29 C25 -55.6(8) . . . . ? C26 C22 C29 C25 59.7(9) . . . . ? C26 C23 C30 C25 -61.7(10) . . . . ? C27 C23 C30 C25 58.2(10) . . . . ? C28 C25 C30 C23 -58.1(10) . . . . ? C29 C25 C30 C23 63.0(10) . . . . ? C28 C24 C31 C22 -59.2(9) . . . . ? C27 C24 C31 C22 61.1(9) . . . . ? C4 C22 C31 C24 179.8(6) . . . . ? C26 C22 C31 C24 -57.9(8) . . . . ? C29 C22 C31 C24 57.1(8) . . . . ? C12 C11 C33 C42 -110.1(8) . . . . ? C10 C11 C33 C42 67.5(9) . . . . ? C12 C11 C33 C37 9.4(10) . . . . ? C10 C11 C33 C37 -173.0(7) . . . . ? C12 C11 C33 C40 129.7(8) . . . . ? C10 C11 C33 C40 -52.8(9) . . . . ? C42 C33 C37 C34 -60.0(8) . . . . ? C11 C33 C37 C34 179.6(6) . . . . ? C40 C33 C37 C34 56.9(8) . . . . ? C38 C34 C37 C33 -57.3(8) . . . . ? C41 C34 C37 C33 62.5(9) . . . . ? C40 C36 C38 C34 -58.5(9) . . . . ? C39 C36 C38 C34 61.7(9) . . . . ? C37 C34 C38 C36 56.9(9) . . . . ? C41 C34 C38 C36 -62.5(9) . . . . ? C42 C35 C39 C36 -60.8(8) . . . . ? C41 C35 C39 C36 59.8(9) . . . . ? C38 C36 C39 C35 -60.0(9) . . . . ? C40 C36 C39 C35 59.8(9) . . . . ? C38 C36 C40 C33 62.3(8) . . . . ? C39 C36 C40 C33 -57.7(9) . . . . ? C42 C33 C40 C36 55.8(8) . . . . ? C37 C33 C40 C36 -60.2(8) . . . . ? C11 C33 C40 C36 176.2(6) . . . . ? C38 C34 C41 C35 60.3(9) . . . . ? C37 C34 C41 C35 -61.5(9) . . . . ? C39 C35 C41 C34 -60.1(9) . . . . ? C42 C35 C41 C34 61.3(9) . . . . ? C37 C33 C42 C35 59.0(8) . . . . ? C11 C33 C42 C35 -178.3(6) . . . . ? C40 C33 C42 C35 -56.6(8) . . . . ? C39 C35 C42 C33 60.6(9) . . . . ? C41 C35 C42 C33 -61.3(9) . . . . ? C17 C18 C44 C51 57.7(9) . . . . ? C19 C18 C44 C51 -118.7(8) . . . . ? C17 C18 C44 C53 -64.9(9) . . . . ? C19 C18 C44 C53 118.7(8) . . . . ? C17 C18 C44 C48 177.1(6) . . . . ? C19 C18 C44 C48 0.7(9) . . . . ? C47 C45 C46 C53 60.0(10) . . . . ? C47 C45 C46 C49 -61.0(10) . . . . ? C46 C45 C47 C52 59.1(9) . . . . ? C46 C45 C47 C51 -60.4(10) . . . . ? C51 C44 C48 C50 -59.6(9) . . . . ? C53 C44 C48 C50 58.6(8) . . . . ? C18 C44 C48 C50 179.3(6) . . . . ? C45 C46 C49 C50 61.2(10) . . . . ? C53 C46 C49 C50 -60.4(9) . . . . ? C44 C48 C50 C52 61.8(10) . . . . ? C44 C48 C50 C49 -61.2(9) . . . . ? C46 C49 C50 C52 -61.6(10) . . . . ? C46 C49 C50 C48 60.8(10) . . . . ? C53 C44 C51 C47 -56.7(9) . . . . ? C18 C44 C51 C47 -179.7(7) . . . . ? C48 C44 C51 C47 59.0(9) . . . . ? C45 C47 C51 C44 59.3(10) . . . . ? C52 C47 C51 C44 -60.6(8) . . . . ? C48 C50 C52 C47 -61.9(11) . . . . ? C49 C50 C52 C47 61.2(10) . . . . ? C45 C47 C52 C50 -59.3(10) . . . . ? C51 C47 C52 C50 60.7(9) . . . . ? C51 C44 C53 C46 56.6(10) . . . . ? C18 C44 C53 C46 179.3(7) . . . . ? C48 C44 C53 C46 -60.0(9) . . . . ? C45 C46 C53 C44 -58.7(10) . . . . ? C49 C46 C53 C44 63.1(9) . . . . ? C69 N2 C55 C56 54.8(11) . . . . ? C62 N2 C55 C56 175.9(8) . . . . ? U2 N2 C55 C56 -72.7(8) . . . . ? N2 C55 C56 C61 -120.6(10) . . . . ? N2 C55 C56 C57 62.2(11) . . . . ? U2 O4 C57 C56 -36.7(12) . . . . ? U2 O4 C57 C58 145.1(7) . . . . ? C61 C56 C57 O4 -179.8(8) . . . . ? C55 C56 C57 O4 -2.5(12) . . . . ? C61 C56 C57 C58 -1.6(13) . . . . ? C55 C56 C57 C58 175.7(8) . . . . ? O4 C57 C58 C59 177.9(8) . . . . ? C56 C57 C58 C59 -0.3(13) . . . . ? O4 C57 C58 C76 -5.6(12) . . . . ? C56 C57 C58 C76 176.3(8) . . . . ? C57 C58 C59 C60 1.1(18) . . . . ? C76 C58 C59 C60 -175.4(12) . . . . ? C58 C59 C60 C61 0(2) . . . . ? C58 C59 C60 C86 -177.9(14) . . . . ? C59 C60 C61 C56 -2(2) . . . . ? C86 C60 C61 C56 176.0(13) . . . . ? C57 C56 C61 C60 2.8(16) . . . . ? C55 C56 C61 C60 -174.5(11) . . . . ? C69 N2 C62 C63 -52.5(10) . . . . ? C55 N2 C62 C63 -171.5(8) . . . . ? U2 N2 C62 C63 76.5(8) . . . . ? N2 C62 C63 C68 122.7(11) . . . . ? N2 C62 C63 C64 -58.6(13) . . . . ? U2 O5 C64 C65 -163.5(8) . . . . ? U2 O5 C64 C63 19.4(17) . . . . ? C68 C63 C64 O5 -177.5(10) . . . . ? C62 C63 C64 O5 3.8(15) . . . . ? C68 C63 C64 C65 5.3(16) . . . . ? C62 C63 C64 C65 -173.4(9) . . . . ? O5 C64 C65 C66 177.5(10) . . . . ? C63 C64 C65 C66 -5.5(15) . . . . ? O5 C64 C65 C87 0.3(15) . . . . ? C63 C64 C65 C87 177.3(9) . . . . ? C64 C65 C66 C67 1.2(19) . . . . ? C87 C65 C66 C67 178.4(12) . . . . ? C65 C66 C67 C68 3(2) . . . . ? C65 C66 C67 C97 -179.7(13) . . . . ? C64 C63 C68 C67 -0.6(19) . . . . ? C62 C63 C68 C67 178.1(12) . . . . ? C66 C67 C68 C63 -4(2) . . . . ? C97 C67 C68 C63 179.4(13) . . . . ? C62 N2 C69 C70A 163.6(19) . . . . ? C55 N2 C69 C70A -81(2) . . . . ? U2 N2 C69 C70A 41(2) . . . . ? C62 N2 C69 C70 90.8(11) . . . . ? C55 N2 C69 C70 -153.6(9) . . . . ? U2 N2 C69 C70 -32.1(11) . . . . ? C70A C69 C70 C75 125(2) . . . . ? N2 C69 C70 C75 -124.6(11) . . . . ? C70A C69 C70 C71 -59(2) . . . . ? N2 C69 C70 C71 52.1(14) . . . . ? U2 O6 C71 C72 123.9(9) . . . . ? U2 O6 C71 C70 -60.3(12) . . . . ? C75 C70 C71 O6 170.9(10) . . . . ? C69 C70 C71 O6 -5.7(15) . . . . ? C75 C70 C71 C72 -13.2(16) . . . . ? C69 C70 C71 C72 170.2(9) . . . . ? O6 C71 C72 C73 -174.0(10) . . . . ? C70 C71 C72 C73 10.3(15) . . . . ? O6 C71 C72 C98 7.2(15) . . . . ? C70 C71 C72 C98 -168.5(9) . . . . ? C71 C72 C73 C74 0.0(19) . . . . ? C98 C72 C73 C74 178.8(12) . . . . ? C72 C73 C74 C75 -8(2) . . . . ? C72 C73 C74 C108 178.3(14) . . . . ? C73 C74 C75 C70 5(2) . . . . ? C108 C74 C75 C70 177.8(16) . . . . ? C71 C70 C75 C74 5(2) . . . . ? C69 C70 C75 C74 -178.1(12) . . . . ? N2 C69 C70A C75A 126(3) . . . . ? C70 C69 C70A C75A -124(5) . . . . ? N2 C69 C70A C71A -73(4) . . . . ? C70 C69 C70A C71A 36(2) . . . . ? U2 O6A C71A C72A -101(3) . . . . ? U2 O6A C71A C70A 42(4) . . . . ? C69 C70A C71A O6A 36(5) . . . . ? C75A C70A C71A O6A -163(3) . . . . ? C69 C70A C71A C72A 179(3) . . . . ? C75A C70A C71A C72A -20(5) . . . . ? O6A C71A C72A C73A 167(3) . . . . ? C70A C71A C72A C73A 22(5) . . . . ? O6A C71A C72A C98A -39(4) . . . . ? C70A C71A C72A C98A 176(3) . . . . ? C71A C72A C73A C74A -24(5) . . . . ? C98A C72A C73A C74A 179(3) . . . . ? C72A C73A C74A C118 -174(3) . . . . ? C72A C73A C74A C75A 19(5) . . . . ? C118 C74A C75A C70A 175(3) . . . . ? C73A C74A C75A C70A -15(5) . . . . ? C69 C70A C75A C74A 176(3) . . . . ? C71A C70A C75A C74A 17(6) . . . . ? C59 C58 C76 C83 -125.3(10) . . . . ? C57 C58 C76 C83 58.3(11) . . . . ? C59 C58 C76 C80 -4.0(13) . . . . ? C57 C58 C76 C80 179.7(8) . . . . ? C59 C58 C76 C85 113.7(10) . . . . ? C57 C58 C76 C85 -62.6(11) . . . . ? C81 C77 C80 C76 -61.3(12) . . . . ? C84 C77 C80 C76 59.0(11) . . . . ? C58 C76 C80 C77 178.4(8) . . . . ? C83 C76 C80 C77 -56.7(11) . . . . ? C85 C76 C80 C77 57.7(11) . . . . ? C80 C77 C81 C78 59.3(12) . . . . ? C84 C77 C81 C78 -60.6(12) . . . . ? C82 C78 C81 C77 63.8(13) . . . . ? C85 C78 C81 C77 -62.2(12) . . . . ? C85 C78 C82 C79 63.3(10) . . . . ? C81 C78 C82 C79 -62.1(11) . . . . ? C84 C79 C82 C78 58.4(11) . . . . ? C83 C79 C82 C78 -59.1(10) . . . . ? C58 C76 C83 C79 -178.7(7) . . . . ? C80 C76 C83 C79 56.7(10) . . . . ? C85 C76 C83 C79 -56.1(10) . . . . ? C84 C79 C83 C76 -59.9(10) . . . . ? C82 C79 C83 C76 58.1(10) . . . . ? C83 C79 C84 C77 60.0(11) . . . . ? C82 C79 C84 C77 -57.0(12) . . . . ? C81 C77 C84 C79 60.1(12) . . . . ? C80 C77 C84 C79 -60.3(11) . . . . ? C82 C78 C85 C76 -61.7(11) . . . . ? C81 C78 C85 C76 63.2(11) . . . . ? C58 C76 C85 C78 179.8(9) . . . . ? C83 C76 C85 C78 55.6(11) . . . . ? C80 C76 C85 C78 -58.2(11) . . . . ? C66 C65 C87 C96 -112.2(10) . . . . ? C64 C65 C87 C96 64.9(11) . . . . ? C66 C65 C87 C94 127.0(10) . . . . ? C64 C65 C87 C94 -55.8(12) . . . . ? C66 C65 C87 C91 9.4(13) . . . . ? C64 C65 C87 C91 -173.5(9) . . . . ? C95 C88 C91 C87 57.9(10) . . . . ? C92 C88 C91 C87 -61.2(10) . . . . ? C96 C87 C91 C88 -56.5(10) . . . . ? C65 C87 C91 C88 -178.9(8) . . . . ? C94 C87 C91 C88 60.4(10) . . . . ? C93 C90 C92 C88 59.9(10) . . . . ? C94 C90 C92 C88 -60.0(10) . . . . ? C91 C88 C92 C90 60.0(10) . . . . ? C95 C88 C92 C90 -61.2(9) . . . . ? C96 C89 C93 C90 -61.1(9) . . . . ? C95 C89 C93 C90 61.3(9) . . . . ? C92 C90 C93 C89 -60.5(10) . . . . ? C94 C90 C93 C89 58.9(9) . . . . ? C96 C87 C94 C90 56.2(9) . . . . ? C65 C87 C94 C90 178.0(8) . . . . ? C91 C87 C94 C90 -61.0(10) . . . . ? C92 C90 C94 C87 63.1(10) . . . . ? C93 C90 C94 C87 -56.9(10) . . . . ? C93 C89 C95 C88 -63.7(10) . . . . ? C96 C89 C95 C88 57.5(10) . . . . ? C91 C88 C95 C89 -57.5(10) . . . . ? C92 C88 C95 C89 63.1(9) . . . . ? C93 C89 C96 C87 62.0(9) . . . . ? C95 C89 C96 C87 -58.6(10) . . . . ? C65 C87 C96 C89 179.2(7) . . . . ? C94 C87 C96 C89 -58.7(9) . . . . ? C91 C87 C96 C89 56.4(9) . . . . ? C71 C72 C98 C105 54.5(13) . . . . ? C73 C72 C98 C105 -124.2(12) . . . . ? C71 C72 C98 C107 -65.8(12) . . . . ? C73 C72 C98 C107 115.5(12) . . . . ? C71 C72 C98 C102 175.1(10) . . . . ? C73 C72 C98 C102 -3.6(14) . . . . ? C101 C99 C100 C103 -56.1(13) . . . . ? C101 C99 C100 C107 63.1(11) . . . . ? C100 C99 C101 C105 -63.9(11) . . . . ? C100 C99 C101 C106 56.7(13) . . . . ? C105 C98 C102 C104 -57.3(12) . . . . ? C107 C98 C102 C104 59.4(11) . . . . ? C72 C98 C102 C104 -179.4(9) . . . . ? C99 C100 C103 C104 58.5(13) . . . . ? C107 C100 C103 C104 -59.1(12) . . . . ? C98 C102 C104 C106 61.1(12) . . . . ? C98 C102 C104 C103 -61.6(11) . . . . ? C100 C103 C104 C102 60.6(12) . . . . ? C100 C103 C104 C106 -61.9(12) . . . . ? C107 C98 C105 C101 -59.6(12) . . . . ? C102 C98 C105 C101 55.9(13) . . . . ? C72 C98 C105 C101 179.0(9) . . . . ? C106 C101 C105 C98 -59.1(14) . . . . ? C99 C101 C105 C98 61.7(12) . . . . ? C105 C101 C106 C104 58.4(14) . . . . ? C99 C101 C106 C104 -60.0(13) . . . . ? C102 C104 C106 C101 -60.0(13) . . . . ? C103 C104 C106 C101 63.2(13) . . . . ? C105 C98 C107 C100 57.8(11) . . . . ? C102 C98 C107 C100 -58.4(11) . . . . ? C72 C98 C107 C100 179.3(8) . . . . ? C99 C100 C107 C98 -60.5(11) . . . . ? C103 C100 C107 C98 61.1(12) . . . . ? C71A C72A C98A C115 -163(3) . . . . ? C73A C72A C98A C115 -8(4) . . . . ? C71A C72A C98A C117 73(4) . . . . ? C73A C72A C98A C117 -132(3) . . . . ? C71A C72A C98A C112 -40(4) . . . . ? C73A C72A C98A C112 115(3) . . . . ? C111 C99A C110 C113 -52(3) . . . . ? C111 C99A C110 C117 64(3) . . . . ? C110 C99A C111 C116 54(3) . . . . ? C110 C99A C111 C115 -64(3) . . . . ? C115 C98A C112 C114 -56(3) . . . . ? C117 C98A C112 C114 62(2) . . . . ? C72A C98A C112 C114 175(2) . . . . ? C99A C110 C113 C114 55(3) . . . . ? C117 C110 C113 C114 -61(2) . . . . ? C98A C112 C114 C116 61(2) . . . . ? C98A C112 C114 C113 -62(2) . . . . ? C110 C113 C114 C112 62(3) . . . . ? C110 C113 C114 C116 -59(3) . . . . ? C117 C98A C115 C111 -60(3) . . . . ? C112 C98A C115 C111 56(3) . . . . ? C72A C98A C115 C111 179(2) . . . . ? C116 C111 C115 C98A -60(3) . . . . ? C99A C111 C115 C98A 61(3) . . . . ? C115 C111 C116 C114 60(2) . . . . ? C99A C111 C116 C114 -56(2) . . . . ? C112 C114 C116 C111 -62(2) . . . . ? C113 C114 C116 C111 59(2) . . . . ? C115 C98A C117 C110 55(3) . . . . ? C112 C98A C117 C110 -62(2) . . . . ? C72A C98A C117 C110 -176(2) . . . . ? C99A C110 C117 C98A -57(2) . . . . ? C113 C110 C117 C98A 63(2) . . . . ? O252 Na1 O202 C201 -163.0(11) . . . . ? O215 Na1 O202 C201 -22.8(11) . . . . ? O212 Na1 O202 C201 -94.1(11) . . . . ? O235 Na1 O202 C201 95.9(10) . . . . ? O225 Na1 O202 C201 122.4(18) . . . . ? O255 Na1 O202 C201 -84.7(10) . . . . ? O232 Na1 O202 C201 39.9(8) . . . . ? O222 Na1 O202 C201 77.1(10) . . . . ? O205 Na1 O202 C201 165.7(11) . . . . ? O242 Na1 O202 C201 -8.4(11) . . . . ? O252 Na1 O202 C203 45.5(14) . . . . ? O215 Na1 O202 C203 -174.3(15) . . . . ? O212 Na1 O202 C203 114.5(15) . . . . ? O235 Na1 O202 C203 -55.6(14) . . . . ? O225 Na1 O202 C203 -29(3) . . . . ? O255 Na1 O202 C203 123.8(15) . . . . ? O232 Na1 O202 C203 -111.5(17) . . . . ? O222 Na1 O202 C203 -74.3(14) . . . . ? O205 Na1 O202 C203 14.2(14) . . . . ? O242 Na1 O202 C203 -159.8(14) . . . . ? C201 O202 C203 C204 172.8(16) . . . . ? Na1 O202 C203 C204 -35(2) . . . . ? O202 C203 C204 O205 40(3) . . . . ? C203 C204 O205 C206 175.2(18) . . . . ? C203 C204 O205 Na1 -28(2) . . . . ? O252 Na1 O205 C206 66.9(16) . . . . ? O215 Na1 O205 C206 137.6(19) . . . . ? O212 Na1 O205 C206 70.0(15) . . . . ? O245 Na1 O205 C206 -16.7(16) . . . . ? O235 Na1 O205 C206 -103.0(15) . . . . ? O225 Na1 O205 C206 -32.5(15) . . . . ? O202 Na1 O205 C206 159.4(15) . . . . ? O255 Na1 O205 C206 93.6(15) . . . . ? O232 Na1 O205 C206 -172.9(14) . . . . ? O222 Na1 O205 C206 -103.5(15) . . . . ? O252 Na1 O205 C204 -85.4(16) . . . . ? O215 Na1 O205 C204 -15(2) . . . . ? O212 Na1 O205 C204 -82.3(14) . . . . ? O245 Na1 O205 C204 -169.0(12) . . . . ? O235 Na1 O205 C204 104.7(13) . . . . ? O225 Na1 O205 C204 175.2(13) . . . . ? O202 Na1 O205 C204 7.1(13) . . . . ? O255 Na1 O205 C204 -58.7(14) . . . . ? O232 Na1 O205 C204 34.7(13) . . . . ? O222 Na1 O205 C204 104.2(13) . . . . ? O252 Na1 C211 O212 -143(3) . . . . ? O215 Na1 C211 O212 49(2) . . . . ? O245 Na1 C211 O212 -33(2) . . . . ? O235 Na1 C211 O212 -155(2) . . . . ? O225 Na1 C211 O212 -52(2) . . . . ? O202 Na1 C211 O212 142(2) . . . . ? O255 Na1 C211 O212 73(2) . . . . ? O232 Na1 C211 O212 122(2) . . . . ? O205 Na1 C211 O212 -151(2) . . . . ? O242 Na1 C211 O212 34(2) . . . . ? Na1 C211 O212 C213 -127(3) . . . . ? O252 Na1 O212 C211 31(2) . . . . ? O215 Na1 O212 C211 -127(3) . . . . ? O245 Na1 O212 C211 147(2) . . . . ? O235 Na1 O212 C211 69(5) . . . . ? O225 Na1 O212 C211 132(2) . . . . ? O202 Na1 O212 C211 -38(2) . . . . ? O255 Na1 O212 C211 -61(2) . . . . ? O232 Na1 O212 C211 -65(2) . . . . ? O205 Na1 O212 C211 30(2) . . . . ? O242 Na1 O212 C211 -147(2) . . . . ? O252 Na1 O212 C213 154.2(19) . . . . ? O215 Na1 O212 C213 -4.6(17) . . . . ? O245 Na1 O212 C213 -90.5(17) . . . . ? O235 Na1 O212 C213 -168(3) . . . . ? O225 Na1 O212 C213 -105.2(18) . . . . ? O202 Na1 O212 C213 85.2(17) . . . . ? O255 Na1 O212 C213 62(2) . . . . ? O232 Na1 O212 C213 57.8(18) . . . . ? O222 Na1 O212 C213 -56(4) . . . . ? O205 Na1 O212 C213 152.6(16) . . . . ? O242 Na1 O212 C213 -23.8(17) . . . . ? C211 O212 C213 C214 176(3) . . . . ? Na1 O212 C213 C214 42(3) . . . . ? O212 C213 C214 O215 -69(3) . . . . ? O212 C213 C214 Na1 -28.0(19) . . . . ? O252 Na1 C214 C213 23(3) . . . . ? O215 Na1 C214 C213 -113(4) . . . . ? O212 Na1 C214 C213 24.1(19) . . . . ? O245 Na1 C214 C213 124(3) . . . . ? O235 Na1 C214 C213 -165.3(17) . . . . ? O225 Na1 C214 C213 128(2) . . . . ? O202 Na1 C214 C213 -56(2) . . . . ? O255 Na1 C214 C213 -6.0(18) . . . . ? O232 Na1 C214 C213 -91(2) . . . . ? O222 Na1 C214 C213 -164(2) . . . . ? O205 Na1 C214 C213 18(4) . . . . ? O242 Na1 C214 C213 -155(4) . . . . ? O252 Na1 C214 O215 135(2) . . . . ? O212 Na1 C214 O215 137(3) . . . . ? O245 Na1 C214 O215 -123(3) . . . . ? O235 Na1 C214 O215 -53(3) . . . . ? O225 Na1 C214 O215 -120(2) . . . . ? O202 Na1 C214 O215 57(2) . . . . ? O255 Na1 C214 O215 107(3) . . . . ? O232 Na1 C214 O215 21(3) . . . . ? O222 Na1 C214 O215 -51(3) . . . . ? O205 Na1 C214 O215 131(2) . . . . ? O242 Na1 C214 O215 -42.3(18) . . . . ? C213 C214 O215 C216 176(3) . . . . ? Na1 C214 O215 C216 107(2) . . . . ? C213 C214 O215 Na1 68(3) . . . . ? O252 Na1 O215 C214 -63(3) . . . . ? O212 Na1 O215 C214 -33(2) . . . . ? O245 Na1 O215 C214 51(2) . . . . ? O235 Na1 O215 C214 143(2) . . . . ? O225 Na1 O215 C214 63(3) . . . . ? O202 Na1 O215 C214 -127(2) . . . . ? O255 Na1 O215 C214 -57(2) . . . . ? O232 Na1 O215 C214 -158(3) . . . . ? O222 Na1 O215 C214 136(2) . . . . ? O205 Na1 O215 C214 -107(3) . . . . ? O242 Na1 O215 C214 90(3) . . . . ? O252 Na1 O215 C216 -171.5(13) . . . . ? O212 Na1 O215 C216 -141.2(17) . . . . ? O245 Na1 O215 C216 -57.4(15) . . . . ? O235 Na1 O215 C216 35.4(18) . . . . ? O225 Na1 O215 C216 -44.7(16) . . . . ? O202 Na1 O215 C216 125.3(15) . . . . ? O255 Na1 O215 C216 -165.0(18) . . . . ? O232 Na1 O215 C216 93.6(15) . . . . ? O222 Na1 O215 C216 27.9(16) . . . . ? O205 Na1 O215 C216 145.3(18) . . . . ? O242 Na1 O215 C216 -17.8(16) . . . . ? C214 O215 C216 Na1 -112(3) . . . . ? O252 Na1 C216 O215 33(5) . . . . ? O212 Na1 C216 O215 36.8(16) . . . . ? O245 Na1 C216 O215 114.7(16) . . . . ? O235 Na1 C216 O215 -149.5(15) . . . . ? O225 Na1 C216 O215 135.7(16) . . . . ? O202 Na1 C216 O215 -60.0(16) . . . . ? O255 Na1 C216 O215 13.5(16) . . . . ? O232 Na1 C216 O215 -79.0(15) . . . . ? O222 Na1 C216 O215 -150.6(17) . . . . ? O205 Na1 C216 O215 -136(2) . . . . ? O242 Na1 C216 O215 31(3) . . . . ? O252 Na1 O222 C221 -52(2) . . . . ? O215 Na1 O222 C221 113(2) . . . . ? O212 Na1 O222 C221 161(3) . . . . ? O245 Na1 O222 C221 -165(2) . . . . ? O235 Na1 O222 C221 -48(2) . . . . ? O225 Na1 O222 C221 -147(2) . . . . ? O202 Na1 O222 C221 20(2) . . . . ? O255 Na1 O222 C221 78(3) . . . . ? O232 Na1 O222 C221 42(2) . . . . ? O205 Na1 O222 C221 -47(2) . . . . ? O242 Na1 O222 C221 129(2) . . . . ? O252 Na1 O222 C223 70.5(13) . . . . ? O215 Na1 O222 C223 -124.7(13) . . . . ? O212 Na1 O222 C223 -76(3) . . . . ? O245 Na1 O222 C223 -41.8(11) . . . . ? O235 Na1 O222 C223 74.7(19) . . . . ? O225 Na1 O222 C223 -24.0(12) . . . . ? O202 Na1 O222 C223 143.1(11) . . . . ? O255 Na1 O222 C223 -159.4(17) . . . . ? O232 Na1 O222 C223 164.8(13) . . . . ? O205 Na1 O222 C223 76.0(11) . . . . ? O242 Na1 O222 C223 -108.2(12) . . . . ? C221 O222 C223 C224 -168(2) . . . . ? Na1 O222 C223 C224 57.9(19) . . . . ? C221 O222 C223 Na1 134(2) . . . . ? O252 Na1 C223 C224 113.9(15) . . . . ? O215 Na1 C223 C224 -61.8(17) . . . . ? O212 Na1 C223 C224 31(2) . . . . ? O245 Na1 C223 C224 8.5(14) . . . . ? O235 Na1 C223 C224 -167(2) . . . . ? O225 Na1 C223 C224 22.9(15) . . . . ? O202 Na1 C223 C224 -167.7(14) . . . . ? O255 Na1 C223 C224 16(4) . . . . ? O232 Na1 C223 C224 -139.2(15) . . . . ? O222 Na1 C223 C224 -125(2) . . . . ? O205 Na1 C223 C224 132.1(15) . . . . ? O242 Na1 C223 C224 -54.0(15) . . . . ? O252 Na1 C223 O222 -121.3(12) . . . . ? O215 Na1 C223 O222 62.9(13) . . . . ? O212 Na1 C223 O222 155.4(13) . . . . ? O245 Na1 C223 O222 133.3(13) . . . . ? O235 Na1 C223 O222 -42.6(11) . . . . ? O225 Na1 C223 O222 147.6(15) . . . . ? O202 Na1 C223 O222 -42.9(13) . . . . ? O255 Na1 C223 O222 141(3) . . . . ? O232 Na1 C223 O222 -14.4(12) . . . . ? O205 Na1 C223 O222 -103.1(11) . . . . ? O242 Na1 C223 O222 70.8(11) . . . . ? O222 C223 C224 O225 -72(3) . . . . ? Na1 C223 C224 O225 -30.5(19) . . . . ? C223 C224 O225 C226 -172(3) . . . . ? C223 C224 O225 Na1 45(3) . . . . ? O252 Na1 O225 C224 -127.9(18) . . . . ? O215 Na1 O225 C224 86.1(19) . . . . ? O212 Na1 O225 C224 159.0(18) . . . . ? O245 Na1 O225 C224 120(3) . . . . ? O235 Na1 O225 C224 -30.6(17) . . . . ? O202 Na1 O225 C224 -58(3) . . . . ? O255 Na1 O225 C224 153.1(17) . . . . ? O232 Na1 O225 C224 3(2) . . . . ? O222 Na1 O225 C224 -9.8(17) . . . . ? O205 Na1 O225 C224 -97.9(18) . . . . ? O242 Na1 O225 C224 75.8(18) . . . . ? O252 Na1 O225 C226 95(2) . . . . ? O215 Na1 O225 C226 -51(2) . . . . ? O212 Na1 O225 C226 22(2) . . . . ? O245 Na1 O225 C226 -18(2) . . . . ? O235 Na1 O225 C226 -168(2) . . . . ? O202 Na1 O225 C226 164(2) . . . . ? O255 Na1 O225 C226 16(3) . . . . ? O232 Na1 O225 C226 -135(2) . . . . ? O222 Na1 O225 C226 -147(2) . . . . ? O205 Na1 O225 C226 125(2) . . . . ? O242 Na1 O225 C226 -62(2) . . . . ? O252 Na1 O232 C231 -49.1(14) . . . . ? O215 Na1 O232 C231 86.7(15) . . . . ? O212 Na1 O232 C231 26.7(16) . . . . ? O245 Na1 O232 C231 142.8(13) . . . . ? O235 Na1 O232 C231 -145.4(15) . . . . ? O225 Na1 O232 C231 -179.7(14) . . . . ? O202 Na1 O232 C231 -26.7(13) . . . . ? O255 Na1 O232 C231 25.0(14) . . . . ? O222 Na1 O232 C231 -166.9(15) . . . . ? O205 Na1 O232 C231 -75.1(14) . . . . ? O242 Na1 O232 C231 108.3(14) . . . . ? O252 Na1 O232 C233 90.5(13) . . . . ? O215 Na1 O232 C233 -133.7(14) . . . . ? O212 Na1 O232 C233 166.3(12) . . . . ? O245 Na1 O232 C233 -77.6(15) . . . . ? O235 Na1 O232 C233 -5.8(12) . . . . ? O225 Na1 O232 C233 -40.1(16) . . . . ? O202 Na1 O232 C233 112.9(15) . . . . ? O255 Na1 O232 C233 164.6(12) . . . . ? O222 Na1 O232 C233 -27.3(12) . . . . ? O205 Na1 O232 C233 64.5(12) . . . . ? O242 Na1 O232 C233 -112.2(12) . . . . ? C231 O232 C233 C234 -179.9(17) . . . . ? Na1 O232 C233 C234 34(2) . . . . ? O232 C233 C234 O235 -57(2) . . . . ? C233 C234 O235 C236 -167.5(18) . . . . ? C233 C234 O235 Na1 50.1(18) . . . . ? O252 Na1 O235 C236 97.3(18) . . . . ? O215 Na1 O235 C236 -100.9(19) . . . . ? O212 Na1 O235 C236 61(5) . . . . ? O245 Na1 O235 C236 -15.2(18) . . . . ? O225 Na1 O235 C236 -3.8(18) . . . . ? O202 Na1 O235 C236 168.3(18) . . . . ? O255 Na1 O235 C236 166(2) . . . . ? O232 Na1 O235 C236 -161.6(19) . . . . ? O222 Na1 O235 C236 -79(2) . . . . ? O205 Na1 O235 C236 102.3(18) . . . . ? O242 Na1 O235 C236 -82.0(18) . . . . ? O252 Na1 O235 C234 -124.5(13) . . . . ? O215 Na1 O235 C234 37.3(16) . . . . ? O212 Na1 O235 C234 -161(3) . . . . ? O245 Na1 O235 C234 123.0(13) . . . . ? O225 Na1 O235 C234 134.4(14) . . . . ? O202 Na1 O235 C234 -53.5(13) . . . . ? O255 Na1 O235 C234 -55(3) . . . . ? O232 Na1 O235 C234 -23.4(12) . . . . ? O222 Na1 O235 C234 59.2(17) . . . . ? O205 Na1 O235 C234 -119.5(13) . . . . ? O242 Na1 O235 C234 56.2(14) . . . . ? O252 Na1 O242 C241 111(2) . . . . ? O215 Na1 O242 C241 63(2) . . . . ? O212 Na1 O242 C241 115.9(19) . . . . ? O245 Na1 O242 C241 -160(2) . . . . ? O235 Na1 O242 C241 -70.4(19) . . . . ? O225 Na1 O242 C241 -143.1(19) . . . . ? O202 Na1 O242 C241 23.8(19) . . . . ? O255 Na1 O242 C241 92.6(19) . . . . ? O232 Na1 O242 C241 -1.5(18) . . . . ? O222 Na1 O242 C241 -71.4(18) . . . . ? O252 Na1 O242 C243 -115.9(18) . . . . ? O215 Na1 O242 C243 -164(2) . . . . ? O212 Na1 O242 C243 -111.3(14) . . . . ? O245 Na1 O242 C243 -27.7(12) . . . . ? O235 Na1 O242 C243 62.4(14) . . . . ? O225 Na1 O242 C243 -10.3(13) . . . . ? O202 Na1 O242 C243 156.6(13) . . . . ? O255 Na1 O242 C243 -134.6(14) . . . . ? O232 Na1 O242 C243 131.3(13) . . . . ? O222 Na1 O242 C243 61.4(13) . . . . ? C241 O242 C243 C244 -161.1(16) . . . . ? Na1 O242 C243 C244 55.0(17) . . . . ? O242 C243 C244 O245 -55.4(19) . . . . ? C243 C244 O245 C246 179.6(18) . . . . ? C243 C244 O245 Na1 35(2) . . . . ? O252 Na1 O245 C246 8.8(16) . . . . ? O215 Na1 O245 C246 -129.6(16) . . . . ? O212 Na1 O245 C246 -57.7(15) . . . . ? O235 Na1 O245 C246 112.1(15) . . . . ? O225 Na1 O245 C246 83.1(19) . . . . ? O255 Na1 O245 C246 -68.4(16) . . . . ? O232 Na1 O245 C246 176.4(14) . . . . ? O222 Na1 O245 C246 130.2(15) . . . . ? O205 Na1 O245 C246 40.4(16) . . . . ? O242 Na1 O245 C246 -145.4(16) . . . . ? O252 Na1 O245 C244 148.0(14) . . . . ? O215 Na1 O245 C244 9.6(15) . . . . ? O212 Na1 O245 C244 81.5(15) . . . . ? O235 Na1 O245 C244 -108.7(14) . . . . ? O225 Na1 O245 C244 -138(2) . . . . ? O255 Na1 O245 C244 70.8(15) . . . . ? O232 Na1 O245 C244 -44.4(17) . . . . ? O222 Na1 O245 C244 -90.6(14) . . . . ? O205 Na1 O245 C244 179.6(13) . . . . ? O242 Na1 O245 C244 -6.2(14) . . . . ? O215 Na1 O252 C251 -152(2) . . . . ? O212 Na1 O252 C251 177(3) . . . . ? O245 Na1 O252 C251 104(2) . . . . ? O235 Na1 O252 C251 4(2) . . . . ? O225 Na1 O252 C251 81(2) . . . . ? O202 Na1 O252 C251 -82(2) . . . . ? O255 Na1 O252 C251 -158(2) . . . . ? O232 Na1 O252 C251 -69(2) . . . . ? O222 Na1 O252 C251 5(3) . . . . ? O205 Na1 O252 C251 -6(2) . . . . ? O242 Na1 O252 C251 -178(2) . . . . ? O215 Na1 O252 C253 -5(2) . . . . ? O212 Na1 O252 C253 -35.1(19) . . . . ? O245 Na1 O252 C253 -108.5(19) . . . . ? O235 Na1 O252 C253 151.4(19) . . . . ? O225 Na1 O252 C253 -131.5(19) . . . . ? O202 Na1 O252 C253 65.6(19) . . . . ? O255 Na1 O252 C253 -10.8(19) . . . . ? O232 Na1 O252 C253 78.8(19) . . . . ? O222 Na1 O252 C253 152.9(18) . . . . ? O205 Na1 O252 C253 142(2) . . . . ? O242 Na1 O252 C253 -30(3) . . . . ? C251 O252 C253 C254 -179(4) . . . . ? Na1 O252 C253 C254 32(5) . . . . ? O252 C253 C254 O255 -34(6) . . . . ? C253 C254 O255 C256 -162(4) . . . . ? C253 C254 O255 Na1 20(4) . . . . ? O252 Na1 O255 C256 -177(5) . . . . ? O215 Na1 O255 C256 8(5) . . . . ? O212 Na1 O255 C256 -96(5) . . . . ? O245 Na1 O255 C256 -68(5) . . . . ? O235 Na1 O255 C256 110(5) . . . . ? O225 Na1 O255 C256 -81(5) . . . . ? O202 Na1 O255 C256 108(5) . . . . ? O232 Na1 O255 C256 80(5) . . . . ? O222 Na1 O255 C256 47(6) . . . . ? O205 Na1 O255 C256 170(5) . . . . ? O242 Na1 O255 C256 -5(5) . . . . ? O252 Na1 O255 C254 -1.4(15) . . . . ? O215 Na1 O255 C254 -176.8(18) . . . . ? O212 Na1 O255 C254 79(2) . . . . ? O245 Na1 O255 C254 107.0(15) . . . . ? O235 Na1 O255 C254 -75(3) . . . . ? O225 Na1 O255 C254 94.1(16) . . . . ? O202 Na1 O255 C254 -76.6(15) . . . . ? O232 Na1 O255 C254 -104.7(16) . . . . ? O222 Na1 O255 C254 -138.0(19) . . . . ? O205 Na1 O255 C254 -14.7(16) . . . . ? O242 Na1 O255 C254 170.8(16) . . . . ? O325 Na2 O302 C303 -71.5(18) . . . . ? O315 Na2 O302 C303 93.8(19) . . . . ? O322 Na2 O302 C303 -147.2(17) . . . . ? O305 Na2 O302 C303 27.2(17) . . . . ? O312 Na2 O302 C303 -46(3) . . . . ? C326 Na2 O302 C303 -57.7(17) . . . . ? O325 Na2 O302 C301 54.9(18) . . . . ? O315 Na2 O302 C301 -139.9(16) . . . . ? O322 Na2 O302 C301 -20.9(18) . . . . ? O305 Na2 O302 C301 153.6(19) . . . . ? O312 Na2 O302 C301 81(3) . . . . ? C326 Na2 O302 C301 68.6(17) . . . . ? C301 O302 C303 C304 -178(2) . . . . ? Na2 O302 C303 C304 -57(2) . . . . ? O302 C303 C304 O305 75(3) . . . . ? C303 C304 O305 C306 -179(2) . . . . ? C303 C304 O305 Na2 -51(3) . . . . ? O325 Na2 O305 C304 104(2) . . . . ? O315 Na2 O305 C304 -121(2) . . . . ? O322 Na2 O305 C304 39(4) . . . . ? O302 Na2 O305 C304 15(2) . . . . ? O312 Na2 O305 C304 175(2) . . . . ? C326 Na2 O305 C304 90(2) . . . . ? O325 Na2 O305 C306 -126(2) . . . . ? O315 Na2 O305 C306 9(2) . . . . ? O322 Na2 O305 C306 168(3) . . . . ? O302 Na2 O305 C306 145(2) . . . . ? O312 Na2 O305 C306 -56(2) . . . . ? C326 Na2 O305 C306 -141(2) . . . . ? O325 Na2 O312 C313 166.6(17) . . . . ? O315 Na2 O312 C313 -8.5(15) . . . . ? O322 Na2 O312 C313 -116.9(15) . . . . ? O305 Na2 O312 C313 72.7(16) . . . . ? O302 Na2 O312 C313 139(2) . . . . ? C326 Na2 O312 C313 150.3(16) . . . . ? O325 Na2 O312 C311 23(2) . . . . ? O315 Na2 O312 C311 -152(2) . . . . ? O322 Na2 O312 C311 100(2) . . . . ? O305 Na2 O312 C311 -71(2) . . . . ? O302 Na2 O312 C311 -5(3) . . . . ? C326 Na2 O312 C311 7(2) . . . . ? C311 O312 C313 C314 -172(2) . . . . ? Na2 O312 C313 C314 38.6(19) . . . . ? O312 C313 C314 O315 -73(2) . . . . ? C313 C314 O315 C316 -176.0(19) . . . . ? C313 C314 O315 Na2 68.1(19) . . . . ? O325 Na2 O315 C314 -39.2(19) . . . . ? O322 Na2 O315 C314 44.4(16) . . . . ? O305 Na2 O315 C314 -140.5(16) . . . . ? O302 Na2 O315 C314 161.7(14) . . . . ? O312 Na2 O315 C314 -32.8(15) . . . . ? C326 Na2 O315 C314 -74.1(19) . . . . ? O325 Na2 O315 C316 -161.3(14) . . . . ? O322 Na2 O315 C316 -77.7(14) . . . . ? O305 Na2 O315 C316 97.4(15) . . . . ? O302 Na2 O315 C316 39.6(17) . . . . ? O312 Na2 O315 C316 -154.9(15) . . . . ? C326 Na2 O315 C316 163.9(16) . . . . ? O325 Na2 O322 C323 9.0(16) . . . . ? O315 Na2 O322 C323 -123.9(15) . . . . ? O305 Na2 O322 C323 77(3) . . . . ? O302 Na2 O322 C323 99.0(15) . . . . ? O312 Na2 O322 C323 -60.8(15) . . . . ? C326 Na2 O322 C323 27.3(16) . . . . ? O325 Na2 O322 C321 -139.0(14) . . . . ? O315 Na2 O322 C321 88.1(13) . . . . ? O305 Na2 O322 C321 -71(3) . . . . ? O302 Na2 O322 C321 -49.0(14) . . . . ? O312 Na2 O322 C321 151.2(13) . . . . ? C326 Na2 O322 C321 -120.8(14) . . . . ? C321 O322 C323 C324 124(2) . . . . ? Na2 O322 C323 C324 -21(2) . . . . ? O322 C323 C324 O325 40(4) . . . . ? C323 C324 O325 C326 -151(3) . . . . ? C323 C324 O325 Na2 -32(4) . . . . ? O315 Na2 O325 C324 105(2) . . . . ? O322 Na2 O325 C324 9.1(18) . . . . ? O305 Na2 O325 C324 -158(2) . . . . ? O302 Na2 O325 C324 -90.7(19) . . . . ? O312 Na2 O325 C324 99(2) . . . . ? C326 Na2 O325 C324 -123(3) . . . . ? O315 Na2 O325 C326 -132.0(17) . . . . ? O322 Na2 O325 C326 132.0(19) . . . . ? O305 Na2 O325 C326 -35(2) . . . . ? O302 Na2 O325 C326 32.3(19) . . . . ? O312 Na2 O325 C326 -138(2) . . . . ? C324 O325 C326 Na2 115(3) . . . . ? O315 Na2 C326 O325 75(2) . . . . ? O322 Na2 C326 O325 -46.0(18) . . . . ? O305 Na2 C326 O325 145(2) . . . . ? O302 Na2 C326 O325 -145.8(19) . . . . ? O312 Na2 C326 O325 38.5(18) . . . . ? _diffrn_measured_fraction_theta_max 0.948 _diffrn_reflns_theta_full 25.68 _diffrn_measured_fraction_theta_full 0.948 _refine_diff_density_max 1.934 _refine_diff_density_min -1.969 _refine_diff_density_rms 0.169 #===END OF DATA FOR 9 # 4.6 RESULTS FOR 10 data_opl0934 _database_code_depnum_ccdc_archive 'CCDC 817552' #TrackingRef '- Lam_Meyer_Chalcogenides_Chem_Sci_combined.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C108 H132 N2 O6 Se2 U2, 2(C12 H30 O6 Na)' _chemical_formula_sum 'C132 H192 N2 Na2 O18 Se2 U2' _chemical_formula_weight 2774.84 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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 C2/c _symmetry_space_group_name_Hall -C2yc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.887(5) _cell_length_b 21.404(4) _cell_length_c 26.847(5) _cell_angle_alpha 90.00 _cell_angle_beta 110.322(9) _cell_angle_gamma 90.00 _cell_volume 13411(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 397 _cell_measurement_theta_min 6.00 _cell_measurement_theta_max 20.00 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.374 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5664 _exptl_absorpt_coefficient_mu 3.022 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.425 _exptl_absorpt_correction_T_max 0.620 _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2002' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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-Nonius KappaCCD' _diffrn_measurement_method ; \f- and \w-rotations with 1.20 \% and 36 sec per frame ; _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 78022 _diffrn_reflns_av_R_equivalents 0.0852 _diffrn_reflns_av_sigmaI/netI 0.0725 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 27.10 _reflns_number_total 14761 _reflns_number_gt 10524 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Bruker-Nonius, 2002)' _computing_cell_refinement 'EVALCCD (Duisenberg, 2003)' _computing_data_reduction 'EVALCCD (Duisenberg, 2003)' _computing_structure_solution 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_structure_refinement 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_molecular_graphics 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_publication_material 'SHELXTL 6.12 (Bruker AXS, 2002)' _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. A Platon analysis revealed the presence of solvent accessible voids. Attempts to treat these voids by the SQUEEZE procedure did not lead to physically meaningful results. The crystal structure contains a major fraction of 95.3(2) % of the U di- mu selenide compound with a disorder of the Se site (two alternative positions were refined being occupied by 90.1(8) and 5.2(8) %. The minor fraction of 4.7(2)% is very likely a mu-diselenide complex (U1A and Se1a). SIMU restraints were applied in the refinement of the disordered U and Se atoms and of the DME molecules. ; _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^)+(0.0580P)^2^+88.0710P] 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 14761 _refine_ls_number_parameters 752 _refine_ls_number_restraints 98 _refine_ls_R_factor_all 0.0897 _refine_ls_R_factor_gt 0.0527 _refine_ls_wR_factor_ref 0.1345 _refine_ls_wR_factor_gt 0.1219 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.088 _refine_ls_shift/su_max 0.003 _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 0.54305(2) 0.176609(19) 0.699382(15) 0.01766(11) Uani 0.953(2) 1 d P . 1 U1A U 0.5658(8) 0.1759(7) 0.7188(8) 0.068(4) Uani 0.047(2) 1 d P . 3 Se1 Se 0.57450(5) 0.19195(12) 0.81014(5) 0.0241(4) Uani 0.901(8) 1 d PU . 1 Se1B Se 0.5803(9) 0.164(2) 0.8180(9) 0.028(4) Uani 0.052(8) 1 d PU A 2 Se1A Se 0.5543(6) 0.2638(7) 0.7871(5) 0.029(4) Uani 0.047(2) 1 d P . 3 O1 O 0.54237(17) 0.07534(19) 0.70195(16) 0.0231(9) Uani 1 1 d . . . O2 O 0.53848(18) 0.2641(2) 0.65507(16) 0.0268(10) Uani 1 1 d . . . O3 O 0.62584(18) 0.1589(2) 0.68742(16) 0.0281(11) Uani 1 1 d . . . N1 N 0.5139(2) 0.1437(2) 0.59981(19) 0.0211(11) Uani 1 1 d . . . C1 C 0.4804(3) 0.0847(3) 0.5935(2) 0.0246(14) Uani 1 1 d . . . H1A H 0.4614 0.0768 0.5550 0.029 Uiso 1 1 calc R . . H1B H 0.4499 0.0914 0.6087 0.029 Uiso 1 1 calc R . . C2 C 0.5133(3) 0.0267(3) 0.6184(2) 0.0246(14) Uani 1 1 d . . . C3 C 0.5421(2) 0.0240(3) 0.6735(2) 0.0207(13) Uani 1 1 d . . . C4 C 0.5702(3) -0.0317(3) 0.6976(2) 0.0240(14) Uani 1 1 d . . . C5 C 0.5640(3) -0.0839(3) 0.6644(3) 0.0320(16) Uani 1 1 d . . . H5A H 0.5816 -0.1220 0.6800 0.038 Uiso 1 1 calc R . . C6 C 0.5337(3) -0.0832(3) 0.6101(3) 0.0367(18) Uani 1 1 d . . . C7 C 0.5100(3) -0.0264(3) 0.5874(3) 0.0298(15) Uani 1 1 d . . . H7A H 0.4912 -0.0239 0.5500 0.036 Uiso 1 1 calc R . . C8 C 0.4725(3) 0.1908(3) 0.5683(2) 0.0248(14) Uani 1 1 d . . . H8A H 0.4426 0.1959 0.5845 0.030 Uiso 1 1 calc R . . H8B H 0.4534 0.1734 0.5323 0.030 Uiso 1 1 calc R . . C9 C 0.4946(3) 0.2552(3) 0.5621(2) 0.0248(14) Uani 1 1 d . . . C10 C 0.5240(3) 0.2913(3) 0.6070(2) 0.0237(14) Uani 1 1 d . . . C11 C 0.5376(3) 0.3538(3) 0.6002(3) 0.0265(14) Uani 1 1 d . . . C12 C 0.5243(3) 0.3752(4) 0.5487(3) 0.0361(17) Uani 1 1 d . . . H12A H 0.5337 0.4173 0.5439 0.043 Uiso 1 1 calc R . . C13 C 0.4983(3) 0.3396(4) 0.5036(3) 0.0411(19) Uani 1 1 d . . . C14 C 0.4827(3) 0.2793(3) 0.5116(3) 0.0338(16) Uani 1 1 d . . . H14A H 0.4634 0.2540 0.4817 0.041 Uiso 1 1 calc R . . C15 C 0.5630(3) 0.1347(3) 0.5805(2) 0.0253(14) Uani 1 1 d . . . H15A H 0.5474 0.1343 0.5412 0.030 Uiso 1 1 calc R . . H15B H 0.5794 0.0928 0.5922 0.030 Uiso 1 1 calc R . . C16 C 0.6110(3) 0.1810(3) 0.5975(2) 0.0258(14) Uani 1 1 d . . . C17 C 0.6451(3) 0.1848(3) 0.6517(2) 0.0255(14) Uani 1 1 d . . . C18 C 0.6988(3) 0.2165(3) 0.6669(3) 0.0277(15) Uani 1 1 d . . . C19 C 0.7114(3) 0.2497(3) 0.6275(3) 0.0341(16) Uani 1 1 d . . . H19A H 0.7461 0.2727 0.6373 0.041 Uiso 1 1 calc R . . C20 C 0.6754(3) 0.2508(3) 0.5744(3) 0.0349(17) Uani 1 1 d . . . C21 C 0.6263(3) 0.2143(3) 0.5600(3) 0.0294(15) Uani 1 1 d . . . H21A H 0.6025 0.2121 0.5237 0.035 Uiso 1 1 calc R . . C22 C 0.6064(3) -0.0359(3) 0.7575(2) 0.0231(13) Uani 1 1 d . . . C23 C 0.6633(3) -0.1085(3) 0.8317(3) 0.0329(16) Uani 1 1 d . . . H23A H 0.6751 -0.1530 0.8406 0.040 Uiso 1 1 calc R . . C24 C 0.6979(3) 0.0003(4) 0.8277(3) 0.0359(17) Uani 1 1 d . . . H24A H 0.7326 0.0272 0.8347 0.043 Uiso 1 1 calc R . . C25 C 0.6115(3) -0.0192(3) 0.8519(3) 0.0319(16) Uani 1 1 d . . . H25A H 0.5894 -0.0048 0.8746 0.038 Uiso 1 1 calc R . . C26 C 0.6265(3) -0.1039(3) 0.7731(3) 0.0327(16) Uani 1 1 d . . . H26A H 0.5927 -0.1314 0.7656 0.039 Uiso 1 1 calc R . . H26B H 0.6490 -0.1184 0.7512 0.039 Uiso 1 1 calc R . . C27 C 0.7164(3) -0.0683(4) 0.8418(3) 0.0362(17) Uani 1 1 d . . . H27A H 0.7385 -0.0832 0.8198 0.043 Uiso 1 1 calc R . . H27B H 0.7412 -0.0713 0.8796 0.043 Uiso 1 1 calc R . . C28 C 0.6641(3) 0.0222(4) 0.8622(3) 0.0372(17) Uani 1 1 d . . . H28A H 0.6885 0.0198 0.9002 0.045 Uiso 1 1 calc R . . H28B H 0.6520 0.0662 0.8537 0.045 Uiso 1 1 calc R . . C29 C 0.5731(3) -0.0153(3) 0.7933(2) 0.0269(15) Uani 1 1 d . . . H29A H 0.5392 -0.0425 0.7869 0.032 Uiso 1 1 calc R . . H29B H 0.5594 0.0282 0.7844 0.032 Uiso 1 1 calc R . . C30 C 0.6307(3) -0.0863(4) 0.8662(3) 0.0361(17) Uani 1 1 d . . . H30A H 0.6555 -0.0888 0.9040 0.043 Uiso 1 1 calc R . . H30B H 0.5969 -0.1133 0.8608 0.043 Uiso 1 1 calc R . . C31 C 0.6600(3) 0.0054(3) 0.7690(3) 0.0281(15) Uani 1 1 d . . . H31A H 0.6820 -0.0080 0.7464 0.034 Uiso 1 1 calc R . . H31B H 0.6483 0.0494 0.7603 0.034 Uiso 1 1 calc R . . C32 C 0.5270(4) -0.1419(4) 0.5777(3) 0.064(3) Uani 1 1 d . . . H32A H 0.4862 -0.1520 0.5614 0.096 Uiso 1 1 calc R . . H32B H 0.5470 -0.1763 0.6007 0.096 Uiso 1 1 calc R . . H32C H 0.5435 -0.1354 0.5498 0.096 Uiso 1 1 calc R . . C33 C 0.5672(3) 0.3965(3) 0.6476(3) 0.0261(14) Uani 1 1 d . . . C34 C 0.6007(3) 0.5065(3) 0.6794(3) 0.0360(17) Uani 1 1 d . . . H34A H 0.6017 0.5506 0.6674 0.043 Uiso 1 1 calc R . . C35 C 0.6606(3) 0.4155(3) 0.7233(3) 0.0391(18) Uani 1 1 d . . . H35A H 0.7007 0.4000 0.7407 0.047 Uiso 1 1 calc R . . C36 C 0.5681(4) 0.4365(4) 0.7370(3) 0.052(2) Uani 1 1 d . . . H36A H 0.5480 0.4348 0.7634 0.062 Uiso 1 1 calc R . . C37 C 0.5704(3) 0.4655(3) 0.6316(3) 0.0347(16) Uani 1 1 d . . . H37A H 0.5910 0.4679 0.6061 0.042 Uiso 1 1 calc R . . H37B H 0.5311 0.4816 0.6136 0.042 Uiso 1 1 calc R . . C38 C 0.5693(4) 0.5039(4) 0.7189(4) 0.051(2) Uani 1 1 d . . . H38A H 0.5297 0.5195 0.7020 0.061 Uiso 1 1 calc R . . H38B H 0.5891 0.5307 0.7499 0.061 Uiso 1 1 calc R . . C39 C 0.6290(4) 0.4122(4) 0.7627(3) 0.051(2) Uani 1 1 d . . . H39A H 0.6495 0.4375 0.7945 0.061 Uiso 1 1 calc R . . H39B H 0.6280 0.3684 0.7742 0.061 Uiso 1 1 calc R . . C40 C 0.5352(3) 0.3963(3) 0.6882(3) 0.0371(18) Uani 1 1 d . . . H40A H 0.4960 0.4132 0.6712 0.045 Uiso 1 1 calc R . . H40B H 0.5320 0.3530 0.6997 0.045 Uiso 1 1 calc R . . C41 C 0.6621(3) 0.4826(3) 0.7061(3) 0.0356(17) Uani 1 1 d . . . H41A H 0.6831 0.4852 0.6809 0.043 Uiso 1 1 calc R . . H41B H 0.6823 0.5089 0.7373 0.043 Uiso 1 1 calc R . . C42 C 0.6295(3) 0.3742(3) 0.6757(3) 0.0297(15) Uani 1 1 d . . . H42A H 0.6293 0.3306 0.6878 0.036 Uiso 1 1 calc R . . H42B H 0.6503 0.3752 0.6503 0.036 Uiso 1 1 calc R . . C43 C 0.4868(5) 0.3658(4) 0.4479(3) 0.071(3) Uani 1 1 d . . . H43A H 0.4479 0.3543 0.4249 0.107 Uiso 1 1 calc R . . H43B H 0.5146 0.3485 0.4334 0.107 Uiso 1 1 calc R . . H43C H 0.4903 0.4114 0.4497 0.107 Uiso 1 1 calc R . . C44 C 0.7398(3) 0.2149(3) 0.7249(3) 0.0300(15) Uani 1 1 d . . . C45 C 0.7668(3) 0.1755(4) 0.8369(3) 0.046(2) Uani 1 1 d . . . H45A H 0.7928 0.1726 0.8743 0.055 Uiso 1 1 calc R . . H45B H 0.7302 0.1547 0.8339 0.055 Uiso 1 1 calc R . . C46 C 0.7557(3) 0.2444(4) 0.8206(3) 0.048(2) Uani 1 1 d . . . H46A H 0.7387 0.2663 0.8445 0.058 Uiso 1 1 calc R . . C47 C 0.7937(3) 0.1431(4) 0.8010(3) 0.0391(18) Uani 1 1 d . . . H47A H 0.8008 0.0983 0.8118 0.047 Uiso 1 1 calc R . . C48 C 0.7973(3) 0.2469(4) 0.7312(3) 0.0403(19) Uani 1 1 d . . . H48A H 0.8149 0.2263 0.7076 0.048 Uiso 1 1 calc R . . H48B H 0.7904 0.2913 0.7204 0.048 Uiso 1 1 calc R . . C49 C 0.8127(4) 0.2754(4) 0.8242(3) 0.061(3) Uani 1 1 d . . . H49A H 0.8060 0.3199 0.8138 0.073 Uiso 1 1 calc R . . H49B H 0.8397 0.2736 0.8613 0.073 Uiso 1 1 calc R . . C50 C 0.8384(3) 0.2431(4) 0.7887(3) 0.052(2) Uani 1 1 d . . . H50A H 0.8754 0.2638 0.7917 0.062 Uiso 1 1 calc R . . C51 C 0.7532(3) 0.1464(3) 0.7430(3) 0.0302(15) Uani 1 1 d . . . H51A H 0.7171 0.1243 0.7393 0.036 Uiso 1 1 calc R . . H51B H 0.7711 0.1252 0.7200 0.036 Uiso 1 1 calc R . . C52 C 0.8501(3) 0.1742(4) 0.8066(3) 0.047(2) Uani 1 1 d . . . H52A H 0.8686 0.1523 0.7843 0.056 Uiso 1 1 calc R . . H52B H 0.8762 0.1722 0.8440 0.056 Uiso 1 1 calc R . . C53 C 0.7150(3) 0.2486(3) 0.7629(3) 0.0382(18) Uani 1 1 d . . . H53A H 0.7082 0.2931 0.7525 0.046 Uiso 1 1 calc R . . H53B H 0.6777 0.2296 0.7598 0.046 Uiso 1 1 calc R . . C54 C 0.6904(4) 0.2910(5) 0.5345(3) 0.061(3) Uani 1 1 d . . . H54A H 0.6904 0.2651 0.5044 0.091 Uiso 1 1 calc R . . H54B H 0.7284 0.3094 0.5515 0.091 Uiso 1 1 calc R . . H54C H 0.6619 0.3244 0.5218 0.091 Uiso 1 1 calc R . . Na1 Na 0.72294(13) 0.45852(15) 0.94483(13) 0.0486(8) Uani 1 1 d . . . C101 C 0.6688(5) 0.5219(7) 1.0286(5) 0.108(4) Uani 1 1 d U . . H10A H 0.6675 0.5119 1.0638 0.163 Uiso 1 1 calc R . . H10B H 0.6346 0.5459 1.0086 0.163 Uiso 1 1 calc R . . H10C H 0.7031 0.5467 1.0326 0.163 Uiso 1 1 calc R . . O102 O 0.6703(3) 0.4688(4) 1.0026(3) 0.0773(18) Uani 1 1 d U . . C103 C 0.6189(5) 0.4347(6) 0.9889(5) 0.089(2) Uani 1 1 d U . . H10D H 0.5873 0.4596 0.9642 0.106 Uiso 1 1 calc R . . H10E H 0.6096 0.4264 1.0213 0.106 Uiso 1 1 calc R . . C104 C 0.6242(5) 0.3732(6) 0.9629(5) 0.093(2) Uani 1 1 d U . . H10F H 0.6482 0.3441 0.9903 0.111 Uiso 1 1 calc R . . H10G H 0.5858 0.3542 0.9469 0.111 Uiso 1 1 calc R . . O105 O 0.6504(3) 0.3820(4) 0.9208(3) 0.091(2) Uani 1 1 d U . . C106 C 0.6420(6) 0.3326(6) 0.8903(5) 0.103(4) Uani 1 1 d U . . H10H H 0.6010 0.3284 0.8699 0.154 Uiso 1 1 calc R . . H10I H 0.6554 0.2953 0.9123 0.154 Uiso 1 1 calc R . . H10J H 0.6632 0.3370 0.8658 0.154 Uiso 1 1 calc R . . C201 C 0.7889(7) 0.3533(7) 1.0388(5) 0.115(5) Uani 1 1 d U . . H20A H 0.8278 0.3466 1.0641 0.173 Uiso 1 1 calc R . . H20B H 0.7707 0.3128 1.0266 0.173 Uiso 1 1 calc R . . H20C H 0.7664 0.3765 1.0562 0.173 Uiso 1 1 calc R . . O202 O 0.7915(4) 0.3860(4) 0.9970(3) 0.089(2) Uani 1 1 d U . . C203 C 0.8156(6) 0.3519(7) 0.9661(5) 0.102(3) Uani 1 1 d U . . H20D H 0.7874 0.3209 0.9448 0.122 Uiso 1 1 calc R . . H20E H 0.8495 0.3290 0.9895 0.122 Uiso 1 1 calc R . . C204 C 0.8330(5) 0.3942(7) 0.9297(5) 0.105(3) Uani 1 1 d U . . H20F H 0.8639 0.4225 0.9509 0.126 Uiso 1 1 calc R . . H20G H 0.8479 0.3689 0.9065 0.126 Uiso 1 1 calc R . . O205 O 0.7836(3) 0.4312(5) 0.8969(3) 0.103(3) Uani 1 1 d U . . C206 C 0.7907(6) 0.4570(8) 0.8545(5) 0.114(4) Uani 1 1 d U . . H20H H 0.8150 0.4300 0.8418 0.171 Uiso 1 1 calc R . . H20I H 0.8090 0.4980 0.8642 0.171 Uiso 1 1 calc R . . H20J H 0.7533 0.4622 0.8264 0.171 Uiso 1 1 calc R . . C301 C 0.8393(6) 0.5493(7) 0.9890(5) 0.119(5) Uani 1 1 d U . . H30C H 0.8550 0.5908 1.0012 0.179 Uiso 1 1 calc R . . H30D H 0.8528 0.5352 0.9607 0.179 Uiso 1 1 calc R . . H30E H 0.8520 0.5198 1.0187 0.179 Uiso 1 1 calc R . . O302 O 0.7787(4) 0.5523(4) 0.9694(3) 0.088(2) Uani 1 1 d U . . C303 C 0.7591(6) 0.5986(7) 0.9271(6) 0.120(4) Uani 1 1 d U . . H30F H 0.7716 0.5867 0.8971 0.144 Uiso 1 1 calc R . . H30G H 0.7757 0.6400 0.9404 0.144 Uiso 1 1 calc R . . C304 C 0.6938(6) 0.6016(7) 0.9084(6) 0.121(4) Uani 1 1 d U . . H30H H 0.6817 0.6154 0.9382 0.146 Uiso 1 1 calc R . . H30I H 0.6796 0.6326 0.8794 0.146 Uiso 1 1 calc R . . O305 O 0.6686(4) 0.5404(4) 0.8895(4) 0.105(3) Uani 1 1 d U . . C306 C 0.6125(5) 0.5412(6) 0.8718(6) 0.111(4) Uani 1 1 d U . . H30J H 0.5988 0.5765 0.8474 0.166 Uiso 1 1 calc R . . H30K H 0.5989 0.5457 0.9017 0.166 Uiso 1 1 calc R . . H30L H 0.5978 0.5021 0.8530 0.166 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 0.02020(19) 0.01792(15) 0.01566(16) 0.00011(14) 0.00722(12) -0.00349(15) U1A 0.060(9) 0.074(7) 0.083(10) -0.030(7) 0.041(8) -0.037(7) Se1 0.0219(4) 0.0307(10) 0.0201(5) -0.0076(5) 0.0079(3) -0.0060(5) Se1B 0.027(6) 0.030(9) 0.025(6) -0.003(7) 0.008(5) -0.005(7) Se1A 0.038(9) 0.025(8) 0.025(7) -0.012(6) 0.014(6) -0.004(6) O1 0.027(2) 0.020(2) 0.024(2) -0.0014(19) 0.0125(18) -0.0001(19) O2 0.032(2) 0.023(2) 0.027(2) 0.002(2) 0.0117(19) -0.0050(19) O3 0.025(2) 0.037(3) 0.023(2) 0.002(2) 0.0099(19) -0.0068(19) N1 0.021(3) 0.023(3) 0.019(2) 0.004(2) 0.007(2) -0.002(2) C1 0.021(3) 0.027(4) 0.025(3) 0.000(3) 0.007(3) -0.005(3) C2 0.020(3) 0.028(4) 0.026(3) 0.000(3) 0.008(3) -0.001(3) C3 0.018(3) 0.020(3) 0.027(3) -0.002(3) 0.012(2) -0.001(2) C4 0.020(3) 0.026(4) 0.028(3) 0.000(3) 0.010(3) -0.002(3) C5 0.036(4) 0.025(4) 0.031(3) -0.008(3) 0.007(3) 0.010(3) C6 0.042(4) 0.034(4) 0.028(3) -0.007(3) 0.005(3) 0.013(3) C7 0.032(4) 0.030(4) 0.024(3) -0.004(3) 0.007(3) 0.003(3) C8 0.025(3) 0.024(4) 0.024(3) 0.002(3) 0.007(3) 0.000(3) C9 0.020(3) 0.025(4) 0.029(3) 0.003(3) 0.009(3) 0.002(3) C10 0.023(3) 0.027(4) 0.025(3) 0.004(3) 0.013(3) 0.004(3) C11 0.022(3) 0.027(4) 0.034(4) 0.008(3) 0.013(3) 0.002(3) C12 0.039(4) 0.034(4) 0.034(4) 0.011(3) 0.012(3) -0.006(3) C13 0.048(5) 0.041(5) 0.031(4) 0.008(3) 0.009(3) -0.003(3) C14 0.040(4) 0.034(4) 0.025(3) 0.007(3) 0.008(3) 0.002(3) C15 0.023(3) 0.033(4) 0.022(3) 0.000(3) 0.010(3) 0.000(3) C16 0.026(3) 0.030(4) 0.027(3) -0.002(3) 0.015(3) -0.001(3) C17 0.019(3) 0.033(4) 0.025(3) 0.001(3) 0.009(2) -0.001(3) C18 0.024(3) 0.023(4) 0.036(4) 0.006(3) 0.011(3) 0.003(3) C19 0.027(4) 0.030(4) 0.047(4) 0.006(3) 0.015(3) -0.004(3) C20 0.038(4) 0.036(4) 0.037(4) 0.011(3) 0.021(3) 0.000(3) C21 0.026(3) 0.038(4) 0.024(3) 0.003(3) 0.010(3) 0.002(3) C22 0.022(3) 0.022(3) 0.026(3) 0.000(3) 0.008(3) 0.001(3) C23 0.034(4) 0.032(4) 0.032(4) 0.006(3) 0.010(3) 0.014(3) C24 0.022(3) 0.042(5) 0.042(4) -0.002(3) 0.008(3) -0.003(3) C25 0.032(4) 0.039(4) 0.030(3) 0.003(3) 0.017(3) 0.011(3) C26 0.030(4) 0.032(4) 0.034(4) 0.001(3) 0.008(3) 0.004(3) C27 0.026(4) 0.048(5) 0.033(4) 0.005(3) 0.008(3) 0.013(3) C28 0.044(4) 0.032(4) 0.028(3) -0.003(3) 0.002(3) 0.004(3) C29 0.024(3) 0.035(4) 0.025(3) 0.005(3) 0.012(3) 0.008(3) C30 0.034(4) 0.044(5) 0.027(3) 0.009(3) 0.007(3) 0.004(3) C31 0.025(3) 0.028(4) 0.033(3) 0.002(3) 0.012(3) 0.002(3) C32 0.099(8) 0.040(5) 0.038(4) -0.014(4) 0.003(5) 0.030(5) C33 0.027(3) 0.023(4) 0.036(3) 0.003(3) 0.020(3) -0.006(3) C34 0.046(4) 0.014(3) 0.053(4) 0.000(3) 0.022(4) 0.000(3) C35 0.039(4) 0.026(4) 0.045(4) -0.003(3) 0.006(4) -0.006(3) C36 0.074(6) 0.041(5) 0.059(5) -0.014(4) 0.049(5) -0.014(4) C37 0.036(4) 0.025(4) 0.048(4) 0.009(3) 0.021(3) 0.007(3) C38 0.056(5) 0.037(5) 0.072(6) -0.016(4) 0.038(5) -0.002(4) C39 0.079(6) 0.036(5) 0.031(4) -0.007(4) 0.013(4) -0.024(4) C40 0.050(5) 0.026(4) 0.049(4) -0.011(3) 0.034(4) -0.013(3) C41 0.040(4) 0.019(4) 0.049(4) -0.008(3) 0.018(3) -0.011(3) C42 0.031(4) 0.021(4) 0.039(4) 0.001(3) 0.014(3) -0.002(3) C43 0.117(9) 0.044(6) 0.045(5) 0.013(4) 0.018(5) -0.018(6) C44 0.020(3) 0.029(4) 0.036(4) 0.007(3) 0.004(3) -0.006(3) C45 0.050(5) 0.043(5) 0.035(4) 0.009(4) 0.000(3) -0.004(4) C46 0.050(5) 0.048(5) 0.035(4) -0.015(4) 0.001(4) 0.002(4) C47 0.028(4) 0.029(4) 0.049(4) 0.009(4) 0.000(3) -0.002(3) C48 0.023(4) 0.032(4) 0.058(5) 0.009(4) 0.003(3) -0.010(3) C49 0.061(6) 0.032(5) 0.057(5) -0.007(4) -0.019(5) -0.008(4) C50 0.034(4) 0.043(5) 0.062(5) 0.007(4) -0.005(4) -0.018(4) C51 0.025(3) 0.024(4) 0.038(4) 0.002(3) 0.007(3) -0.002(3) C52 0.029(4) 0.042(5) 0.055(5) 0.010(4) -0.002(3) -0.008(4) C53 0.042(4) 0.026(4) 0.038(4) -0.005(3) 0.004(3) 0.007(3) C54 0.066(6) 0.070(7) 0.051(5) 0.022(5) 0.026(5) -0.017(5) Na1 0.0459(18) 0.049(2) 0.0591(19) -0.0123(16) 0.0282(15) -0.0103(15) C101 0.090(7) 0.133(8) 0.111(7) -0.049(7) 0.045(6) -0.028(7) O102 0.064(3) 0.101(5) 0.082(4) -0.044(3) 0.044(3) -0.032(3) C103 0.082(4) 0.105(5) 0.091(4) -0.034(4) 0.045(4) -0.037(4) C104 0.097(4) 0.095(5) 0.090(4) -0.026(4) 0.039(4) -0.040(4) O105 0.109(4) 0.079(4) 0.080(4) -0.021(4) 0.028(4) -0.044(4) C106 0.148(8) 0.081(7) 0.077(6) -0.018(6) 0.037(6) -0.036(7) C201 0.149(11) 0.086(9) 0.092(9) -0.013(8) 0.019(8) -0.020(8) O202 0.120(6) 0.088(5) 0.065(4) -0.009(4) 0.040(4) 0.018(4) C203 0.093(6) 0.116(7) 0.091(6) -0.020(6) 0.024(5) 0.020(6) C204 0.068(6) 0.149(8) 0.097(6) -0.028(6) 0.025(5) 0.009(6) O205 0.055(4) 0.181(8) 0.077(5) -0.015(5) 0.028(4) 0.004(5) C206 0.097(8) 0.181(13) 0.075(7) 0.009(9) 0.043(7) -0.008(9) C301 0.107(9) 0.142(11) 0.102(9) -0.012(8) 0.029(8) -0.064(9) O302 0.102(5) 0.082(5) 0.096(5) -0.017(4) 0.056(4) -0.046(4) C303 0.129(7) 0.089(7) 0.136(7) -0.003(6) 0.038(7) -0.042(6) C304 0.133(7) 0.083(7) 0.139(7) -0.010(6) 0.036(7) -0.020(6) O305 0.108(6) 0.074(5) 0.125(6) -0.035(5) 0.028(5) -0.007(5) C306 0.085(8) 0.104(10) 0.139(10) -0.046(8) 0.034(8) 0.000(8) _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 O1 2.169(4) . ? U1 O2 2.201(4) . ? U1 O3 2.225(4) . ? U1 N1 2.612(5) . ? U1 Se1 2.8189(13) . ? U1 Se1 2.8657(13) 2_656 ? U1 U1 4.0028(9) 2_656 ? U1A O3 1.986(13) . ? U1A O1 2.235(14) . ? U1A O2 2.48(2) . ? U1A Se1A 2.710(18) . ? Se1 U1 2.8656(13) 2_656 ? Se1A Se1A 2.75(3) 2_656 ? O1 C3 1.338(7) . ? O2 C10 1.347(7) . ? O3 C17 1.333(7) . ? N1 C8 1.480(8) . ? N1 C1 1.490(8) . ? N1 C15 1.494(7) . ? C1 C2 1.511(9) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.394(9) . ? C2 C3 1.402(8) . ? C3 C4 1.419(9) . ? C4 C5 1.404(9) . ? C4 C22 1.550(8) . ? C5 C6 1.390(9) . ? C5 H5A 0.9500 . ? C6 C7 1.396(9) . ? C6 C32 1.504(10) . ? C7 H7A 0.9500 . ? C8 C9 1.514(9) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.384(9) . ? C9 C10 1.404(9) . ? C10 C11 1.407(9) . ? C11 C12 1.384(9) . ? C11 C33 1.532(9) . ? C12 C13 1.384(10) . ? C12 H12A 0.9500 . ? C13 C14 1.385(10) . ? C13 C43 1.529(10) . ? C14 H14A 0.9500 . ? C15 C16 1.497(9) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C21 1.392(9) . ? C16 C17 1.409(8) . ? C17 C18 1.425(9) . ? C18 C19 1.399(9) . ? C18 C44 1.537(9) . ? C19 C20 1.395(9) . ? C19 H19A 0.9500 . ? C20 C21 1.388(9) . ? C20 C54 1.517(10) . ? C21 H21A 0.9500 . ? C22 C29 1.534(8) . ? C22 C31 1.539(9) . ? C22 C26 1.549(9) . ? C23 C30 1.502(9) . ? C23 C27 1.521(10) . ? C23 C26 1.525(9) . ? C23 H23A 1.0000 . ? C24 C28 1.525(10) . ? C24 C31 1.533(9) . ? C24 C27 1.547(10) . ? C24 H24A 1.0000 . ? C25 C30 1.521(10) . ? C25 C28 1.522(10) . ? C25 C29 1.534(8) . ? C25 H25A 1.0000 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C42 1.547(9) . ? C33 C37 1.548(9) . ? C33 C40 1.557(9) . ? C34 C37 1.521(10) . ? C34 C38 1.522(10) . ? C34 C41 1.532(10) . ? C34 H34A 1.0000 . ? C35 C41 1.513(10) . ? C35 C39 1.522(11) . ? C35 C42 1.525(9) . ? C35 H35A 1.0000 . ? C36 C39 1.523(12) . ? C36 C38 1.525(11) . ? C36 C40 1.543(10) . ? C36 H36A 1.0000 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C53 1.542(10) . ? C44 C48 1.543(9) . ? C44 C51 1.545(9) . ? C45 C47 1.519(11) . ? C45 C46 1.535(11) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C53 1.530(9) . ? C46 C49 1.540(12) . ? C46 H46A 1.0000 . ? C47 C52 1.513(10) . ? C47 C51 1.533(9) . ? C47 H47A 1.0000 . ? C48 C50 1.530(10) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.490(13) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C52 1.547(11) . ? C50 H50A 1.0000 . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? Na1 O105 2.355(8) . ? Na1 O102 2.363(7) . ? Na1 O202 2.370(9) . ? Na1 O205 2.373(8) . ? Na1 O305 2.389(10) . ? Na1 O302 2.400(8) . ? C101 O102 1.342(13) . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? O102 C103 1.406(11) . ? C103 C104 1.517(15) . ? C103 H10D 0.9900 . ? C103 H10E 0.9900 . ? C104 O105 1.502(13) . ? C104 H10F 0.9900 . ? C104 H10G 0.9900 . ? O105 C106 1.309(12) . ? C106 H10H 0.9800 . ? C106 H10I 0.9800 . ? C106 H10J 0.9800 . ? C201 O202 1.345(14) . ? C201 H20A 0.9800 . ? C201 H20B 0.9800 . ? C201 H20C 0.9800 . ? O202 C203 1.386(13) . ? C203 C204 1.504(18) . ? C203 H20D 0.9900 . ? C203 H20E 0.9900 . ? C204 O205 1.470(14) . ? C204 H20F 0.9900 . ? C204 H20G 0.9900 . ? O205 C206 1.330(13) . ? C206 H20H 0.9800 . ? C206 H20I 0.9800 . ? C206 H20J 0.9800 . ? C301 O302 1.414(14) . ? C301 H30C 0.9800 . ? C301 H30D 0.9800 . ? C301 H30E 0.9800 . ? O302 C303 1.459(15) . ? C303 C304 1.528(18) . ? C303 H30F 0.9900 . ? C303 H30G 0.9900 . ? C304 O305 1.466(14) . ? C304 H30H 0.9900 . ? C304 H30I 0.9900 . ? O305 C306 1.311(13) . ? C306 H30J 0.9800 . ? C306 H30K 0.9800 . ? C306 H30L 0.9800 . ? 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 U1 O2 150.27(15) . . ? O1 U1 O3 81.51(16) . . ? O2 U1 O3 86.76(16) . . ? O1 U1 N1 76.15(15) . . ? O2 U1 N1 74.48(16) . . ? O3 U1 N1 75.40(15) . . ? O1 U1 Se1 94.89(12) . . ? O2 U1 Se1 114.48(12) . . ? O3 U1 Se1 103.90(11) . . ? N1 U1 Se1 171.03(12) . . ? O1 U1 Se1 95.65(12) . 2_656 ? O2 U1 Se1 89.70(12) . 2_656 ? O3 U1 Se1 167.00(11) . 2_656 ? N1 U1 Se1 91.60(11) . 2_656 ? Se1 U1 Se1 88.95(5) . 2_656 ? O1 U1 U1 88.08(11) . 2_656 ? O2 U1 U1 115.32(11) . 2_656 ? O3 U1 U1 147.01(11) . 2_656 ? N1 U1 U1 132.18(11) . 2_656 ? Se1 U1 U1 45.72(2) . 2_656 ? Se1 U1 U1 44.77(3) 2_656 2_656 ? O3 U1A O1 85.4(5) . . ? O3 U1A O2 85.1(6) . . ? O1 U1A O2 127.2(9) . . ? O3 U1A Se1A 133.3(7) . . ? O1 U1A Se1A 136.4(6) . . ? O2 U1A Se1A 82.5(6) . . ? U1 Se1 U1 89.52(3) . 2_656 ? U1A Se1A Se1A 79.5(7) . 2_656 ? C3 O1 U1 143.3(4) . . ? C3 O1 U1A 148.9(5) . . ? C10 O2 U1 146.4(4) . . ? C10 O2 U1A 155.3(5) . . ? C17 O3 U1A 137.8(7) . . ? C17 O3 U1 128.0(4) . . ? C8 N1 C1 105.1(5) . . ? C8 N1 C15 112.4(5) . . ? C1 N1 C15 110.0(5) . . ? C8 N1 U1 107.0(4) . . ? C1 N1 U1 106.9(3) . . ? C15 N1 U1 114.8(3) . . ? N1 C1 C2 116.8(5) . . ? N1 C1 H1A 108.1 . . ? C2 C1 H1A 108.1 . . ? N1 C1 H1B 108.1 . . ? C2 C1 H1B 108.1 . . ? H1A C1 H1B 107.3 . . ? C7 C2 C3 119.9(6) . . ? C7 C2 C1 119.7(5) . . ? C3 C2 C1 120.0(6) . . ? O1 C3 C2 117.9(6) . . ? O1 C3 C4 121.6(5) . . ? C2 C3 C4 120.4(6) . . ? C5 C4 C3 116.8(6) . . ? C5 C4 C22 120.5(6) . . ? C3 C4 C22 122.6(5) . . ? C6 C5 C4 123.8(6) . . ? C6 C5 H5A 118.1 . . ? C4 C5 H5A 118.1 . . ? C5 C6 C7 117.5(6) . . ? C5 C6 C32 120.6(7) . . ? C7 C6 C32 121.9(6) . . ? C2 C7 C6 121.3(6) . . ? C2 C7 H7A 119.3 . . ? C6 C7 H7A 119.3 . . ? N1 C8 C9 118.3(5) . . ? N1 C8 H8A 107.7 . . ? C9 C8 H8A 107.7 . . ? N1 C8 H8B 107.7 . . ? C9 C8 H8B 107.7 . . ? H8A C8 H8B 107.1 . . ? C14 C9 C10 120.3(6) . . ? C14 C9 C8 119.0(6) . . ? C10 C9 C8 120.6(6) . . ? O2 C10 C9 118.1(6) . . ? O2 C10 C11 122.5(6) . . ? C9 C10 C11 119.4(6) . . ? C12 C11 C10 117.3(6) . . ? C12 C11 C33 120.8(6) . . ? C10 C11 C33 121.9(6) . . ? C11 C12 C13 124.6(7) . . ? C11 C12 H12A 117.7 . . ? C13 C12 H12A 117.7 . . ? C12 C13 C14 116.7(6) . . ? C12 C13 C43 121.6(7) . . ? C14 C13 C43 121.7(7) . . ? C9 C14 C13 121.6(7) . . ? C9 C14 H14A 119.2 . . ? C13 C14 H14A 119.2 . . ? N1 C15 C16 118.1(5) . . ? N1 C15 H15A 107.8 . . ? C16 C15 H15A 107.8 . . ? N1 C15 H15B 107.8 . . ? C16 C15 H15B 107.8 . . ? H15A C15 H15B 107.1 . . ? C21 C16 C17 120.0(6) . . ? C21 C16 C15 120.6(6) . . ? C17 C16 C15 119.0(6) . . ? O3 C17 C16 118.6(5) . . ? O3 C17 C18 121.9(5) . . ? C16 C17 C18 119.5(6) . . ? C19 C18 C17 117.3(6) . . ? C19 C18 C44 122.3(6) . . ? C17 C18 C44 120.4(6) . . ? C20 C19 C18 123.3(6) . . ? C20 C19 H19A 118.3 . . ? C18 C19 H19A 118.3 . . ? C21 C20 C19 117.8(6) . . ? C21 C20 C54 122.0(7) . . ? C19 C20 C54 120.3(7) . . ? C20 C21 C16 121.5(6) . . ? C20 C21 H21A 119.3 . . ? C16 C21 H21A 119.3 . . ? C29 C22 C31 109.2(5) . . ? C29 C22 C26 107.3(5) . . ? C31 C22 C26 108.0(5) . . ? C29 C22 C4 112.7(5) . . ? C31 C22 C4 109.0(5) . . ? C26 C22 C4 110.5(5) . . ? C30 C23 C27 109.4(6) . . ? C30 C23 C26 110.9(5) . . ? C27 C23 C26 108.6(6) . . ? C30 C23 H23A 109.3 . . ? C27 C23 H23A 109.3 . . ? C26 C23 H23A 109.3 . . ? C28 C24 C31 109.3(5) . . ? C28 C24 C27 108.8(6) . . ? C31 C24 C27 110.1(6) . . ? C28 C24 H24A 109.5 . . ? C31 C24 H24A 109.5 . . ? C27 C24 H24A 109.5 . . ? C30 C25 C28 109.2(6) . . ? C30 C25 C29 109.8(6) . . ? C28 C25 C29 110.2(6) . . ? C30 C25 H25A 109.2 . . ? C28 C25 H25A 109.2 . . ? C29 C25 H25A 109.2 . . ? C23 C26 C22 111.2(6) . . ? C23 C26 H26A 109.4 . . ? C22 C26 H26A 109.4 . . ? C23 C26 H26B 109.4 . . ? C22 C26 H26B 109.4 . . ? H26A C26 H26B 108.0 . . ? C23 C27 C24 109.1(5) . . ? C23 C27 H27A 109.9 . . ? C24 C27 H27A 109.9 . . ? C23 C27 H27B 109.9 . . ? C24 C27 H27B 109.9 . . ? H27A C27 H27B 108.3 . . ? C25 C28 C24 109.4(6) . . ? C25 C28 H28A 109.8 . . ? C24 C28 H28A 109.8 . . ? C25 C28 H28B 109.8 . . ? C24 C28 H28B 109.8 . . ? H28A C28 H28B 108.3 . . ? C22 C29 C25 110.2(5) . . ? C22 C29 H29A 109.6 . . ? C25 C29 H29A 109.6 . . ? C22 C29 H29B 109.6 . . ? C25 C29 H29B 109.6 . . ? H29A C29 H29B 108.1 . . ? C23 C30 C25 109.5(6) . . ? C23 C30 H30A 109.8 . . ? C25 C30 H30A 109.8 . . ? C23 C30 H30B 109.8 . . ? C25 C30 H30B 109.8 . . ? H30A C30 H30B 108.2 . . ? C24 C31 C22 110.3(5) . . ? C24 C31 H31A 109.6 . . ? C22 C31 H31A 109.6 . . ? C24 C31 H31B 109.6 . . ? C22 C31 H31B 109.6 . . ? H31A C31 H31B 108.1 . . ? C6 C32 H32A 109.5 . . ? C6 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C6 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C11 C33 C42 109.4(5) . . ? C11 C33 C37 113.3(5) . . ? C42 C33 C37 106.9(5) . . ? C11 C33 C40 111.5(5) . . ? C42 C33 C40 109.1(6) . . ? C37 C33 C40 106.6(5) . . ? C37 C34 C38 110.0(6) . . ? C37 C34 C41 109.0(6) . . ? C38 C34 C41 109.3(6) . . ? C37 C34 H34A 109.5 . . ? C38 C34 H34A 109.5 . . ? C41 C34 H34A 109.5 . . ? C41 C35 C39 109.3(6) . . ? C41 C35 C42 110.6(6) . . ? C39 C35 C42 108.7(6) . . ? C41 C35 H35A 109.4 . . ? C39 C35 H35A 109.4 . . ? C42 C35 H35A 109.4 . . ? C39 C36 C38 110.0(7) . . ? C39 C36 C40 110.2(7) . . ? C38 C36 C40 108.7(7) . . ? C39 C36 H36A 109.3 . . ? C38 C36 H36A 109.3 . . ? C40 C36 H36A 109.3 . . ? C34 C37 C33 112.0(6) . . ? C34 C37 H37A 109.2 . . ? C33 C37 H37A 109.2 . . ? C34 C37 H37B 109.2 . . ? C33 C37 H37B 109.2 . . ? H37A C37 H37B 107.9 . . ? C34 C38 C36 109.2(6) . . ? C34 C38 H38A 109.8 . . ? C36 C38 H38A 109.8 . . ? C34 C38 H38B 109.8 . . ? C36 C38 H38B 109.8 . . ? H38A C38 H38B 108.3 . . ? C35 C39 C36 110.0(6) . . ? C35 C39 H39A 109.7 . . ? C36 C39 H39A 109.7 . . ? C35 C39 H39B 109.7 . . ? C36 C39 H39B 109.7 . . ? H39A C39 H39B 108.2 . . ? C36 C40 C33 110.1(6) . . ? C36 C40 H40A 109.6 . . ? C33 C40 H40A 109.6 . . ? C36 C40 H40B 109.6 . . ? C33 C40 H40B 109.6 . . ? H40A C40 H40B 108.2 . . ? C35 C41 C34 109.5(6) . . ? C35 C41 H41A 109.8 . . ? C34 C41 H41A 109.8 . . ? C35 C41 H41B 109.8 . . ? C34 C41 H41B 109.8 . . ? H41A C41 H41B 108.2 . . ? C35 C42 C33 111.2(6) . . ? C35 C42 H42A 109.4 . . ? C33 C42 H42A 109.4 . . ? C35 C42 H42B 109.4 . . ? C33 C42 H42B 109.4 . . ? H42A C42 H42B 108.0 . . ? C13 C43 H43A 109.5 . . ? C13 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C13 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C18 C44 C53 112.5(5) . . ? C18 C44 C48 111.4(6) . . ? C53 C44 C48 106.9(6) . . ? C18 C44 C51 109.5(5) . . ? C53 C44 C51 109.2(6) . . ? C48 C44 C51 107.2(5) . . ? C47 C45 C46 109.4(7) . . ? C47 C45 H45A 109.8 . . ? C46 C45 H45A 109.8 . . ? C47 C45 H45B 109.8 . . ? C46 C45 H45B 109.8 . . ? H45A C45 H45B 108.2 . . ? C53 C46 C45 109.6(6) . . ? C53 C46 C49 108.1(7) . . ? C45 C46 C49 109.0(7) . . ? C53 C46 H46A 110.0 . . ? C45 C46 H46A 110.0 . . ? C49 C46 H46A 110.0 . . ? C52 C47 C45 109.6(7) . . ? C52 C47 C51 110.0(6) . . ? C45 C47 C51 110.1(6) . . ? C52 C47 H47A 109.1 . . ? C45 C47 H47A 109.1 . . ? C51 C47 H47A 109.1 . . ? C50 C48 C44 110.8(6) . . ? C50 C48 H48A 109.5 . . ? C44 C48 H48A 109.5 . . ? C50 C48 H48B 109.5 . . ? C44 C48 H48B 109.5 . . ? H48A C48 H48B 108.1 . . ? C50 C49 C46 110.5(6) . . ? C50 C49 H49A 109.6 . . ? C46 C49 H49A 109.6 . . ? C50 C49 H49B 109.6 . . ? C46 C49 H49B 109.6 . . ? H49A C49 H49B 108.1 . . ? C49 C50 C48 109.7(7) . . ? C49 C50 C52 108.7(7) . . ? C48 C50 C52 110.6(7) . . ? C49 C50 H50A 109.2 . . ? C48 C50 H50A 109.2 . . ? C52 C50 H50A 109.2 . . ? C47 C51 C44 110.9(6) . . ? C47 C51 H51A 109.5 . . ? C44 C51 H51A 109.5 . . ? C47 C51 H51B 109.5 . . ? C44 C51 H51B 109.5 . . ? H51A C51 H51B 108.1 . . ? C47 C52 C50 108.6(6) . . ? C47 C52 H52A 110.0 . . ? C50 C52 H52A 110.0 . . ? C47 C52 H52B 110.0 . . ? C50 C52 H52B 110.0 . . ? H52A C52 H52B 108.3 . . ? C46 C53 C44 111.4(6) . . ? C46 C53 H53A 109.3 . . ? C44 C53 H53A 109.3 . . ? C46 C53 H53B 109.3 . . ? C44 C53 H53B 109.3 . . ? H53A C53 H53B 108.0 . . ? C20 C54 H54A 109.5 . . ? C20 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C20 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O105 Na1 O102 72.4(3) . . ? O105 Na1 O202 91.9(3) . . ? O102 Na1 O202 97.1(3) . . ? O105 Na1 O205 104.5(3) . . ? O102 Na1 O205 169.0(4) . . ? O202 Na1 O205 72.3(3) . . ? O105 Na1 O305 97.2(3) . . ? O102 Na1 O305 91.0(3) . . ? O202 Na1 O305 169.4(3) . . ? O205 Na1 O305 99.9(3) . . ? O105 Na1 O302 166.5(3) . . ? O102 Na1 O302 98.1(3) . . ? O202 Na1 O302 99.0(3) . . ? O205 Na1 O302 86.5(3) . . ? O305 Na1 O302 72.9(3) . . ? O102 C101 H10A 109.5 . . ? O102 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? O102 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? C101 O102 C103 112.9(9) . . ? C101 O102 Na1 122.9(7) . . ? C103 O102 Na1 116.2(6) . . ? O102 C103 C104 110.8(9) . . ? O102 C103 H10D 109.5 . . ? C104 C103 H10D 109.5 . . ? O102 C103 H10E 109.5 . . ? C104 C103 H10E 109.5 . . ? H10D C103 H10E 108.1 . . ? O105 C104 C103 111.5(10) . . ? O105 C104 H10F 109.3 . . ? C103 C104 H10F 109.3 . . ? O105 C104 H10G 109.3 . . ? C103 C104 H10G 109.3 . . ? H10F C104 H10G 108.0 . . ? C106 O105 C104 110.6(9) . . ? C106 O105 Na1 132.4(8) . . ? C104 O105 Na1 111.9(6) . . ? O105 C106 H10H 109.5 . . ? O105 C106 H10I 109.5 . . ? H10H C106 H10I 109.5 . . ? O105 C106 H10J 109.5 . . ? H10H C106 H10J 109.5 . . ? H10I C106 H10J 109.5 . . ? O202 C201 H20A 109.5 . . ? O202 C201 H20B 109.5 . . ? H20A C201 H20B 109.5 . . ? O202 C201 H20C 109.5 . . ? H20A C201 H20C 109.5 . . ? H20B C201 H20C 109.5 . . ? C201 O202 C203 112.3(11) . . ? C201 O202 Na1 126.9(9) . . ? C203 O202 Na1 111.3(7) . . ? O202 C203 C204 110.7(12) . . ? O202 C203 H20D 109.5 . . ? C204 C203 H20D 109.5 . . ? O202 C203 H20E 109.5 . . ? C204 C203 H20E 109.5 . . ? H20D C203 H20E 108.1 . . ? O205 C204 C203 110.1(10) . . ? O205 C204 H20F 109.6 . . ? C203 C204 H20F 109.6 . . ? O205 C204 H20G 109.6 . . ? C203 C204 H20G 109.6 . . ? H20F C204 H20G 108.2 . . ? C206 O205 C204 113.9(10) . . ? C206 O205 Na1 131.3(9) . . ? C204 O205 Na1 111.4(7) . . ? O205 C206 H20H 109.5 . . ? O205 C206 H20I 109.5 . . ? H20H C206 H20I 109.5 . . ? O205 C206 H20J 109.5 . . ? H20H C206 H20J 109.5 . . ? H20I C206 H20J 109.5 . . ? O302 C301 H30C 109.5 . . ? O302 C301 H30D 109.5 . . ? H30C C301 H30D 109.5 . . ? O302 C301 H30E 109.5 . . ? H30C C301 H30E 109.5 . . ? H30D C301 H30E 109.5 . . ? C301 O302 C303 110.2(9) . . ? C301 O302 Na1 120.3(8) . . ? C303 O302 Na1 110.4(7) . . ? O302 C303 C304 108.3(11) . . ? O302 C303 H30F 110.0 . . ? C304 C303 H30F 110.0 . . ? O302 C303 H30G 110.0 . . ? C304 C303 H30G 110.0 . . ? H30F C303 H30G 108.4 . . ? O305 C304 C303 110.7(12) . . ? O305 C304 H30H 109.5 . . ? C303 C304 H30H 109.5 . . ? O305 C304 H30I 109.5 . . ? C303 C304 H30I 109.5 . . ? H30H C304 H30I 108.1 . . ? C306 O305 C304 112.7(10) . . ? C306 O305 Na1 122.5(9) . . ? C304 O305 Na1 111.0(8) . . ? O305 C306 H30J 109.5 . . ? O305 C306 H30K 109.5 . . ? H30J C306 H30K 109.5 . . ? O305 C306 H30L 109.5 . . ? H30J C306 H30L 109.5 . . ? H30K C306 H30L 109.5 . . ? 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 U1 Se1 U1 -82.51(12) . . . 2_656 ? O2 U1 Se1 U1 102.26(13) . . . 2_656 ? O3 U1 Se1 U1 -164.96(13) . . . 2_656 ? Se1 U1 Se1 U1 13.07(11) 2_656 . . 2_656 ? O3 U1A Se1A Se1A 135.8(15) . . . 2_656 ? O1 U1A Se1A Se1A -78.3(15) . . . 2_656 ? O2 U1A Se1A Se1A 59.9(5) . . . 2_656 ? O2 U1 O1 C3 6.4(8) . . . . ? O3 U1 O1 C3 -61.5(6) . . . . ? N1 U1 O1 C3 15.5(6) . . . . ? Se1 U1 O1 C3 -164.8(6) . . . . ? Se1 U1 O1 C3 105.8(6) 2_656 . . . ? U1 U1 O1 C3 149.9(6) 2_656 . . . ? O2 U1 O1 U1A 127.6(12) . . . . ? O3 U1 O1 U1A 59.7(11) . . . . ? N1 U1 O1 U1A 136.7(11) . . . . ? Se1 U1 O1 U1A -43.6(11) . . . . ? Se1 U1 O1 U1A -133.0(11) 2_656 . . . ? U1 U1 O1 U1A -88.9(11) 2_656 . . . ? O3 U1A O1 C3 -24.5(18) . . . . ? O2 U1A O1 C3 55.8(17) . . . . ? Se1A U1A O1 C3 179.7(9) . . . . ? O3 U1A O1 U1 -106.2(14) . . . . ? O2 U1A O1 U1 -26.0(8) . . . . ? Se1A U1A O1 U1 98.0(17) . . . . ? O1 U1 O2 C10 16.7(9) . . . . ? O3 U1 O2 C10 83.3(7) . . . . ? N1 U1 O2 C10 7.5(7) . . . . ? Se1 U1 O2 C10 -172.9(6) . . . . ? Se1 U1 O2 C10 -84.2(7) 2_656 . . . ? U1 U1 O2 C10 -122.2(7) 2_656 . . . ? O1 U1 O2 U1A -122.9(13) . . . . ? O3 U1 O2 U1A -56.3(12) . . . . ? N1 U1 O2 U1A -132.0(12) . . . . ? Se1 U1 O2 U1A 47.5(12) . . . . ? Se1 U1 O2 U1A 136.2(12) 2_656 . . . ? U1 U1 O2 U1A 98.2(12) 2_656 . . . ? O3 U1A O2 C10 51.5(15) . . . . ? O1 U1A O2 C10 -28.9(17) . . . . ? Se1A U1A O2 C10 -173.7(11) . . . . ? O3 U1A O2 U1 110.9(14) . . . . ? O1 U1A O2 U1 30.5(8) . . . . ? Se1A U1A O2 U1 -114.2(13) . . . . ? O1 U1A O3 C17 132.0(7) . . . . ? O2 U1A O3 C17 4.1(11) . . . . ? Se1A U1A O3 C17 -70.8(19) . . . . ? O1 U1A O3 U1 74.1(13) . . . . ? O2 U1A O3 U1 -53.9(16) . . . . ? Se1A U1A O3 U1 -129(3) . . . . ? O1 U1 O3 C17 133.7(5) . . . . ? O2 U1 O3 C17 -18.9(5) . . . . ? N1 U1 O3 C17 55.9(5) . . . . ? Se1 U1 O3 C17 -133.3(5) . . . . ? Se1 U1 O3 C17 55.5(9) 2_656 . . . ? U1 U1 O3 C17 -153.3(4) 2_656 . . . ? O1 U1 O3 U1A -92.6(16) . . . . ? O2 U1 O3 U1A 114.8(16) . . . . ? N1 U1 O3 U1A -170.4(16) . . . . ? Se1 U1 O3 U1A 0.4(16) . . . . ? Se1 U1 O3 U1A -170.8(17) 2_656 . . . ? U1 U1 O3 U1A -19.6(16) 2_656 . . . ? O1 U1 N1 C8 144.6(4) . . . . ? O2 U1 N1 C8 -40.1(4) . . . . ? O3 U1 N1 C8 -130.7(4) . . . . ? Se1 U1 N1 C8 49.2(3) 2_656 . . . ? U1 U1 N1 C8 70.3(4) 2_656 . . . ? O1 U1 N1 C1 32.5(3) . . . . ? O2 U1 N1 C1 -152.2(4) . . . . ? O3 U1 N1 C1 117.1(4) . . . . ? Se1 U1 N1 C1 -63.0(3) 2_656 . . . ? U1 U1 N1 C1 -41.9(4) 2_656 . . . ? O1 U1 N1 C15 -89.9(4) . . . . ? O2 U1 N1 C15 85.4(4) . . . . ? O3 U1 N1 C15 -5.2(4) . . . . ? Se1 U1 N1 C15 174.7(4) 2_656 . . . ? U1 U1 N1 C15 -164.2(3) 2_656 . . . ? C8 N1 C1 C2 175.5(5) . . . . ? C15 N1 C1 C2 54.3(7) . . . . ? U1 N1 C1 C2 -71.0(6) . . . . ? N1 C1 C2 C7 -125.5(6) . . . . ? N1 C1 C2 C3 61.2(8) . . . . ? U1 O1 C3 C2 -32.9(9) . . . . ? U1A O1 C3 C2 -60.4(15) . . . . ? U1 O1 C3 C4 146.6(5) . . . . ? U1A O1 C3 C4 119.2(14) . . . . ? C7 C2 C3 O1 -177.5(5) . . . . ? C1 C2 C3 O1 -4.3(9) . . . . ? C7 C2 C3 C4 3.0(9) . . . . ? C1 C2 C3 C4 176.2(5) . . . . ? O1 C3 C4 C5 176.1(5) . . . . ? C2 C3 C4 C5 -4.4(9) . . . . ? O1 C3 C4 C22 -4.3(9) . . . . ? C2 C3 C4 C22 175.3(6) . . . . ? C3 C4 C5 C6 1.7(10) . . . . ? C22 C4 C5 C6 -178.0(7) . . . . ? C4 C5 C6 C7 2.4(11) . . . . ? C4 C5 C6 C32 -177.4(8) . . . . ? C3 C2 C7 C6 1.4(10) . . . . ? C1 C2 C7 C6 -171.8(6) . . . . ? C5 C6 C7 C2 -4.0(11) . . . . ? C32 C6 C7 C2 175.8(8) . . . . ? C1 N1 C8 C9 -174.2(5) . . . . ? C15 N1 C8 C9 -54.5(7) . . . . ? U1 N1 C8 C9 72.4(6) . . . . ? N1 C8 C9 C14 126.1(6) . . . . ? N1 C8 C9 C10 -57.3(8) . . . . ? U1 O2 C10 C9 8.3(10) . . . . ? U1A O2 C10 C9 29.9(15) . . . . ? U1 O2 C10 C11 -171.1(5) . . . . ? U1A O2 C10 C11 -149.5(11) . . . . ? C14 C9 C10 O2 -174.9(6) . . . . ? C8 C9 C10 O2 8.6(9) . . . . ? C14 C9 C10 C11 4.6(9) . . . . ? C8 C9 C10 C11 -172.0(5) . . . . ? O2 C10 C11 C12 175.3(6) . . . . ? C9 C10 C11 C12 -4.1(9) . . . . ? O2 C10 C11 C33 -3.5(9) . . . . ? C9 C10 C11 C33 177.1(6) . . . . ? C10 C11 C12 C13 0.4(11) . . . . ? C33 C11 C12 C13 179.3(7) . . . . ? C11 C12 C13 C14 2.8(12) . . . . ? C11 C12 C13 C43 -177.8(8) . . . . ? C10 C9 C14 C13 -1.2(10) . . . . ? C8 C9 C14 C13 175.4(7) . . . . ? C12 C13 C14 C9 -2.4(11) . . . . ? C43 C13 C14 C9 178.2(8) . . . . ? C8 N1 C15 C16 80.7(7) . . . . ? C1 N1 C15 C16 -162.5(5) . . . . ? U1 N1 C15 C16 -41.9(7) . . . . ? N1 C15 C16 C21 -122.3(6) . . . . ? N1 C15 C16 C17 65.4(8) . . . . ? U1A O3 C17 C16 -72.3(11) . . . . ? U1 O3 C17 C16 -55.4(8) . . . . ? U1A O3 C17 C18 107.1(10) . . . . ? U1 O3 C17 C18 124.1(6) . . . . ? C21 C16 C17 O3 171.6(6) . . . . ? C15 C16 C17 O3 -16.1(9) . . . . ? C21 C16 C17 C18 -7.9(10) . . . . ? C15 C16 C17 C18 164.4(6) . . . . ? O3 C17 C18 C19 -171.0(6) . . . . ? C16 C17 C18 C19 8.5(10) . . . . ? O3 C17 C18 C44 7.5(10) . . . . ? C16 C17 C18 C44 -173.0(6) . . . . ? C17 C18 C19 C20 -2.9(11) . . . . ? C44 C18 C19 C20 178.7(7) . . . . ? C18 C19 C20 C21 -3.4(11) . . . . ? C18 C19 C20 C54 176.5(7) . . . . ? C19 C20 C21 C16 4.3(11) . . . . ? C54 C20 C21 C16 -175.6(7) . . . . ? C17 C16 C21 C20 1.3(10) . . . . ? C15 C16 C21 C20 -170.8(6) . . . . ? C5 C4 C22 C29 -125.9(6) . . . . ? C3 C4 C22 C29 54.5(8) . . . . ? C5 C4 C22 C31 112.7(7) . . . . ? C3 C4 C22 C31 -67.0(7) . . . . ? C5 C4 C22 C26 -5.9(8) . . . . ? C3 C4 C22 C26 174.5(6) . . . . ? C30 C23 C26 C22 58.6(8) . . . . ? C27 C23 C26 C22 -61.7(7) . . . . ? C29 C22 C26 C23 -57.9(7) . . . . ? C31 C22 C26 C23 59.7(7) . . . . ? C4 C22 C26 C23 178.9(5) . . . . ? C30 C23 C27 C24 -60.6(7) . . . . ? C26 C23 C27 C24 60.6(7) . . . . ? C28 C24 C27 C23 59.6(7) . . . . ? C31 C24 C27 C23 -60.1(7) . . . . ? C30 C25 C28 C24 60.7(7) . . . . ? C29 C25 C28 C24 -60.1(7) . . . . ? C31 C24 C28 C25 60.5(7) . . . . ? C27 C24 C28 C25 -59.7(7) . . . . ? C31 C22 C29 C25 -57.5(7) . . . . ? C26 C22 C29 C25 59.3(7) . . . . ? C4 C22 C29 C25 -178.8(5) . . . . ? C30 C25 C29 C22 -61.5(7) . . . . ? C28 C25 C29 C22 58.9(7) . . . . ? C27 C23 C30 C25 61.6(7) . . . . ? C26 C23 C30 C25 -58.2(8) . . . . ? C28 C25 C30 C23 -61.4(7) . . . . ? C29 C25 C30 C23 59.5(7) . . . . ? C28 C24 C31 C22 -60.2(7) . . . . ? C27 C24 C31 C22 59.2(7) . . . . ? C29 C22 C31 C24 58.5(7) . . . . ? C26 C22 C31 C24 -57.8(7) . . . . ? C4 C22 C31 C24 -177.9(5) . . . . ? C12 C11 C33 C42 -109.6(7) . . . . ? C10 C11 C33 C42 69.1(7) . . . . ? C12 C11 C33 C37 9.5(9) . . . . ? C10 C11 C33 C37 -171.8(6) . . . . ? C12 C11 C33 C40 129.7(7) . . . . ? C10 C11 C33 C40 -51.6(8) . . . . ? C38 C34 C37 C33 -59.3(8) . . . . ? C41 C34 C37 C33 60.6(7) . . . . ? C11 C33 C37 C34 -179.1(5) . . . . ? C42 C33 C37 C34 -58.5(7) . . . . ? C40 C33 C37 C34 58.0(7) . . . . ? C37 C34 C38 C36 59.7(9) . . . . ? C41 C34 C38 C36 -59.9(8) . . . . ? C39 C36 C38 C34 59.1(9) . . . . ? C40 C36 C38 C34 -61.5(9) . . . . ? C41 C35 C39 C36 59.5(8) . . . . ? C42 C35 C39 C36 -61.4(8) . . . . ? C38 C36 C39 C35 -59.0(8) . . . . ? C40 C36 C39 C35 60.8(8) . . . . ? C39 C36 C40 C33 -57.8(8) . . . . ? C38 C36 C40 C33 62.8(8) . . . . ? C11 C33 C40 C36 176.5(6) . . . . ? C42 C33 C40 C36 55.6(8) . . . . ? C37 C33 C40 C36 -59.5(8) . . . . ? C39 C35 C41 C34 -60.3(8) . . . . ? C42 C35 C41 C34 59.4(8) . . . . ? C37 C34 C41 C35 -59.3(8) . . . . ? C38 C34 C41 C35 60.9(8) . . . . ? C41 C35 C42 C33 -59.5(8) . . . . ? C39 C35 C42 C33 60.5(8) . . . . ? C11 C33 C42 C35 -179.9(5) . . . . ? C37 C33 C42 C35 57.1(7) . . . . ? C40 C33 C42 C35 -57.8(7) . . . . ? C19 C18 C44 C53 113.0(7) . . . . ? C17 C18 C44 C53 -65.3(8) . . . . ? C19 C18 C44 C48 -7.0(9) . . . . ? C17 C18 C44 C48 174.6(6) . . . . ? C19 C18 C44 C51 -125.4(7) . . . . ? C17 C18 C44 C51 56.2(8) . . . . ? C47 C45 C46 C53 60.0(8) . . . . ? C47 C45 C46 C49 -58.1(8) . . . . ? C46 C45 C47 C52 60.6(8) . . . . ? C46 C45 C47 C51 -60.4(8) . . . . ? C18 C44 C48 C50 -178.1(6) . . . . ? C53 C44 C48 C50 58.6(8) . . . . ? C51 C44 C48 C50 -58.3(8) . . . . ? C53 C46 C49 C50 -59.8(9) . . . . ? C45 C46 C49 C50 59.3(8) . . . . ? C46 C49 C50 C48 60.4(9) . . . . ? C46 C49 C50 C52 -60.8(8) . . . . ? C44 C48 C50 C49 -60.6(9) . . . . ? C44 C48 C50 C52 59.4(9) . . . . ? C52 C47 C51 C44 -61.7(8) . . . . ? C45 C47 C51 C44 59.1(8) . . . . ? C18 C44 C51 C47 -179.5(6) . . . . ? C53 C44 C51 C47 -56.0(7) . . . . ? C48 C44 C51 C47 59.5(7) . . . . ? C45 C47 C52 C50 -61.8(8) . . . . ? C51 C47 C52 C50 59.4(9) . . . . ? C49 C50 C52 C47 61.8(8) . . . . ? C48 C50 C52 C47 -58.7(9) . . . . ? C45 C46 C53 C44 -58.6(9) . . . . ? C49 C46 C53 C44 60.0(8) . . . . ? C18 C44 C53 C46 178.0(6) . . . . ? C48 C44 C53 C46 -59.5(8) . . . . ? C51 C44 C53 C46 56.2(8) . . . . ? O105 Na1 O102 C101 -157.4(10) . . . . ? O202 Na1 O102 C101 112.9(9) . . . . ? O205 Na1 O102 C101 127.1(16) . . . . ? O305 Na1 O102 C101 -60.1(9) . . . . ? O302 Na1 O102 C101 12.7(9) . . . . ? O105 Na1 O102 C103 -10.8(8) . . . . ? O202 Na1 O102 C103 -100.5(8) . . . . ? O205 Na1 O102 C103 -86.3(17) . . . . ? O305 Na1 O102 C103 86.5(8) . . . . ? O302 Na1 O102 C103 159.3(8) . . . . ? C101 O102 C103 C104 -176.2(11) . . . . ? Na1 O102 C103 C104 33.9(13) . . . . ? O102 C103 C104 O105 -47.0(14) . . . . ? C103 C104 O105 C106 -164.5(11) . . . . ? C103 C104 O105 Na1 37.4(12) . . . . ? O102 Na1 O105 C106 -166.5(11) . . . . ? O202 Na1 O105 C106 -69.7(11) . . . . ? O205 Na1 O105 C106 2.5(11) . . . . ? O305 Na1 O105 C106 104.7(11) . . . . ? O302 Na1 O105 C106 146.6(14) . . . . ? O102 Na1 O105 C104 -14.8(7) . . . . ? O202 Na1 O105 C104 82.1(8) . . . . ? O205 Na1 O105 C104 154.2(8) . . . . ? O305 Na1 O105 C104 -103.5(8) . . . . ? O302 Na1 O105 C104 -61.6(16) . . . . ? O105 Na1 O202 C201 -59.3(10) . . . . ? O102 Na1 O202 C201 13.2(10) . . . . ? O205 Na1 O202 C201 -164.0(10) . . . . ? O305 Na1 O202 C201 152.2(16) . . . . ? O302 Na1 O202 C201 112.6(9) . . . . ? O105 Na1 O202 C203 84.2(9) . . . . ? O102 Na1 O202 C203 156.7(8) . . . . ? O205 Na1 O202 C203 -20.4(8) . . . . ? O305 Na1 O202 C203 -64.2(19) . . . . ? O302 Na1 O202 C203 -103.8(9) . . . . ? C201 O202 C203 C204 -164.0(11) . . . . ? Na1 O202 C203 C204 46.9(12) . . . . ? O202 C203 C204 O205 -55.9(14) . . . . ? C203 C204 O205 C206 -163.1(12) . . . . ? C203 C204 O205 Na1 35.4(13) . . . . ? O105 Na1 O205 C206 106.4(11) . . . . ? O102 Na1 O205 C206 178.9(14) . . . . ? O202 Na1 O205 C206 -166.3(11) . . . . ? O305 Na1 O205 C206 6.2(11) . . . . ? O302 Na1 O205 C206 -65.8(11) . . . . ? O105 Na1 O205 C204 -96.4(8) . . . . ? O102 Na1 O205 C204 -24(2) . . . . ? O202 Na1 O205 C204 -9.1(8) . . . . ? O305 Na1 O205 C204 163.5(8) . . . . ? O302 Na1 O205 C204 91.5(8) . . . . ? O105 Na1 O302 C301 166.5(13) . . . . ? O102 Na1 O302 C301 121.9(8) . . . . ? O202 Na1 O302 C301 23.3(8) . . . . ? O205 Na1 O302 C301 -48.1(8) . . . . ? O305 Na1 O302 C301 -149.6(9) . . . . ? O105 Na1 O302 C303 -63.4(16) . . . . ? O102 Na1 O302 C303 -108.0(8) . . . . ? O202 Na1 O302 C303 153.4(8) . . . . ? O205 Na1 O302 C303 82.0(9) . . . . ? O305 Na1 O302 C303 -19.5(8) . . . . ? C301 O302 C303 C304 -178.3(11) . . . . ? Na1 O302 C303 C304 46.5(13) . . . . ? O302 C303 C304 O305 -58.7(16) . . . . ? C303 C304 O305 C306 -178.3(13) . . . . ? C303 C304 O305 Na1 40.0(14) . . . . ? O105 Na1 O305 C306 22.0(10) . . . . ? O102 Na1 O305 C306 -50.4(9) . . . . ? O202 Na1 O305 C306 170.2(14) . . . . ? O205 Na1 O305 C306 128.2(9) . . . . ? O302 Na1 O305 C306 -148.6(10) . . . . ? O105 Na1 O305 C304 159.3(9) . . . . ? O102 Na1 O305 C304 86.9(9) . . . . ? O202 Na1 O305 C304 -52(2) . . . . ? O205 Na1 O305 C304 -94.5(9) . . . . ? O302 Na1 O305 C304 -11.3(8) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.501 _refine_diff_density_min -1.204 _refine_diff_density_rms 0.151 #===END OF DATA FOR 10 # 4.7 RESULTS FOR 11 data_opl0921 _database_code_depnum_ccdc_archive 'CCDC 817553' #TrackingRef '- Lam_Meyer_Chalcogenides_Chem_Sci_combined.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C108 H132 N2 O6 Te2 U2, 2(C12 H30 Na O6), 0.5(C4 H8 O) ' _chemical_formula_sum 'C134 H196 N2 Na2 O18.5 Te2 U2' _chemical_formula_weight 2908.17 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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 monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_Hall -C2yc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.818(2) _cell_length_b 21.454(2) _cell_length_c 27.070(3) _cell_angle_alpha 90.00 _cell_angle_beta 110.585(11) _cell_angle_gamma 90.00 _cell_volume 13493(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 117 _cell_measurement_theta_min 6.00 _cell_measurement_theta_max 20.00 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.432 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5888 _exptl_absorpt_coefficient_mu 2.889 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.400 _exptl_absorpt_correction_T_max 0.840 _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2002' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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-Nonius KappaCCD' _diffrn_measurement_method ; \f- and \w-rotations with 1.20 \% and 264 sec per frame ; _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 82862 _diffrn_reflns_av_R_equivalents 0.0898 _diffrn_reflns_av_sigmaI/netI 0.0718 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 27.10 _reflns_number_total 14851 _reflns_number_gt 10948 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Bruker-Nonius, 2002)' _computing_cell_refinement 'EVALCCD (Duisenberg, 2003)' _computing_data_reduction 'EVALCCD (Duisenberg, 2003)' _computing_structure_solution 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_structure_refinement 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_molecular_graphics 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_publication_material 'SHELXTL 6.12 (Bruker AXS, 2002)' _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^)+(0.0410P)^2^+85.6106P] 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 14851 _refine_ls_number_parameters 916 _refine_ls_number_restraints 188 _refine_ls_R_factor_all 0.0794 _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_ref 0.1104 _refine_ls_wR_factor_gt 0.1003 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.066 _refine_ls_shift/su_max 0.003 _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 0.454913(9) 0.675994(9) 0.302468(8) 0.01790(7) Uani 1 1 d . . . Te1 Te 0.583396(17) 0.696263(18) 0.315679(14) 0.02495(10) Uani 1 1 d . . . O1 O 0.45978(17) 0.76239(17) 0.34613(14) 0.0244(9) Uani 1 1 d . . . O2 O 0.45757(16) 0.57530(16) 0.29954(14) 0.0203(8) Uani 1 1 d . . . O3 O 0.37240(16) 0.65763(17) 0.31401(14) 0.0218(8) Uani 1 1 d . . . N1 N 0.48471(19) 0.6435(2) 0.40158(16) 0.0185(10) Uani 1 1 d . . . C1 C 0.5261(3) 0.6907(3) 0.4338(2) 0.0245(13) Uani 1 1 d . . . H1A H 0.5569 0.6955 0.4189 0.029 Uiso 1 1 calc R . . H1B H 0.5441 0.6734 0.4698 0.029 Uiso 1 1 calc R . . C2 C 0.5038(2) 0.7548(3) 0.4391(2) 0.0226(12) Uani 1 1 d . . . C3 C 0.4751(2) 0.7899(3) 0.3938(2) 0.0204(12) Uani 1 1 d . . . C4 C 0.4614(2) 0.8535(3) 0.3990(2) 0.0221(12) Uani 1 1 d . . . C5 C 0.4749(3) 0.8762(3) 0.4509(2) 0.0343(15) Uani 1 1 d . . . H5A H 0.4653 0.9182 0.4554 0.041 Uiso 1 1 calc R . . C6 C 0.5016(3) 0.8405(3) 0.4957(2) 0.0418(17) Uani 1 1 d . . . C7 C 0.5164(3) 0.7804(3) 0.4887(2) 0.0311(14) Uani 1 1 d . . . H7A H 0.5358 0.7556 0.5189 0.037 Uiso 1 1 calc R . . C8 C 0.5188(2) 0.5844(2) 0.4078(2) 0.0214(12) Uani 1 1 d . . . H8A H 0.5377 0.5762 0.4461 0.026 Uiso 1 1 calc R . . H8B H 0.5497 0.5915 0.3933 0.026 Uiso 1 1 calc R . . C9 C 0.4865(2) 0.5263(3) 0.3825(2) 0.0213(12) Uani 1 1 d . . . C10 C 0.4571(2) 0.5236(2) 0.3274(2) 0.0189(11) Uani 1 1 d . . . C11 C 0.4300(3) 0.4687(3) 0.3030(2) 0.0232(12) Uani 1 1 d . . . C12 C 0.4362(3) 0.4167(3) 0.3359(2) 0.0305(14) Uani 1 1 d . . . H12A H 0.4190 0.3786 0.3202 0.037 Uiso 1 1 calc R . . C13 C 0.4658(3) 0.4176(3) 0.3899(2) 0.0348(15) Uani 1 1 d . . . C14 C 0.4894(3) 0.4736(3) 0.4126(2) 0.0269(13) Uani 1 1 d . . . H14A H 0.5080 0.4758 0.4498 0.032 Uiso 1 1 calc R . . C15 C 0.4357(2) 0.6340(3) 0.4203(2) 0.0237(12) Uani 1 1 d . . . H15A H 0.4513 0.6333 0.4594 0.028 Uiso 1 1 calc R . . H15B H 0.4193 0.5922 0.4085 0.028 Uiso 1 1 calc R . . C16 C 0.3867(2) 0.6806(3) 0.4032(2) 0.0219(12) Uani 1 1 d . . . C17 C 0.3532(2) 0.6842(2) 0.3489(2) 0.0191(11) Uani 1 1 d . . . C18 C 0.2994(2) 0.7156(2) 0.3333(2) 0.0223(12) Uani 1 1 d . . . C19 C 0.2867(3) 0.7490(3) 0.3725(2) 0.0260(13) Uani 1 1 d . . . H19A H 0.2519 0.7722 0.3625 0.031 Uiso 1 1 calc R . . C20 C 0.3226(3) 0.7498(3) 0.4252(2) 0.0296(14) Uani 1 1 d . . . C21 C 0.3726(3) 0.7142(3) 0.4403(2) 0.0257(13) Uani 1 1 d . . . H21A H 0.3971 0.7130 0.4763 0.031 Uiso 1 1 calc R . . C22 C 0.4315(2) 0.8950(3) 0.3511(2) 0.0235(12) Uani 1 1 d . . . C23 C 0.3986(3) 1.0043(3) 0.3182(3) 0.0354(15) Uani 1 1 d . . . H23A H 0.3976 1.0486 0.3293 0.042 Uiso 1 1 calc R . . C24 C 0.3386(3) 0.9131(3) 0.2754(2) 0.0334(15) Uani 1 1 d . . . H24A H 0.2982 0.8978 0.2580 0.040 Uiso 1 1 calc R . . C25 C 0.4311(3) 0.9330(3) 0.2622(3) 0.048(2) Uani 1 1 d . . . H25A H 0.4515 0.9302 0.2364 0.058 Uiso 1 1 calc R . . C26 C 0.4296(3) 0.9640(3) 0.3670(2) 0.0307(14) Uani 1 1 d . . . H26A H 0.4091 0.9672 0.3924 0.037 Uiso 1 1 calc R . . H26B H 0.4693 0.9796 0.3845 0.037 Uiso 1 1 calc R . . C27 C 0.3371(3) 0.9804(3) 0.2917(3) 0.0308(14) Uani 1 1 d . . . H27A H 0.3160 0.9838 0.3165 0.037 Uiso 1 1 calc R . . H27B H 0.3169 1.0061 0.2602 0.037 Uiso 1 1 calc R . . C28 C 0.3705(4) 0.9082(3) 0.2369(3) 0.049(2) Uani 1 1 d . . . H28A H 0.3718 0.8642 0.2266 0.059 Uiso 1 1 calc R . . H28B H 0.3499 0.9325 0.2047 0.059 Uiso 1 1 calc R . . C29 C 0.4639(3) 0.8937(3) 0.3115(3) 0.0343(16) Uani 1 1 d . . . H29A H 0.5032 0.9106 0.3286 0.041 Uiso 1 1 calc R . . H29B H 0.4673 0.8501 0.3009 0.041 Uiso 1 1 calc R . . C30 C 0.4305(3) 1.0005(3) 0.2793(3) 0.0477(19) Uani 1 1 d . . . H30A H 0.4110 1.0270 0.2481 0.057 Uiso 1 1 calc R . . H30B H 0.4704 1.0158 0.2962 0.057 Uiso 1 1 calc R . . C31 C 0.3691(2) 0.8727(3) 0.3237(2) 0.0262(13) Uani 1 1 d . . . H31A H 0.3690 0.8287 0.3127 0.031 Uiso 1 1 calc R . . H31B H 0.3481 0.8751 0.3488 0.031 Uiso 1 1 calc R . . C32 C 0.5139(5) 0.8679(4) 0.5503(3) 0.076(3) Uani 1 1 d . . . H32A H 0.5541 0.8599 0.5721 0.114 Uiso 1 1 calc R . . H32B H 0.4885 0.8487 0.5666 0.114 Uiso 1 1 calc R . . H32C H 0.5071 0.9130 0.5473 0.114 Uiso 1 1 calc R . . C33 C 0.3943(2) 0.4641(2) 0.2438(2) 0.0197(12) Uani 1 1 d . . . C34 C 0.3381(3) 0.3916(3) 0.1693(2) 0.0312(14) Uani 1 1 d . . . H34A H 0.3270 0.3471 0.1602 0.037 Uiso 1 1 calc R . . C35 C 0.3012(3) 0.4988(3) 0.1734(2) 0.0320(14) Uani 1 1 d . . . H35A H 0.2657 0.5246 0.1665 0.038 Uiso 1 1 calc R . . C36 C 0.3881(3) 0.4827(3) 0.1495(2) 0.0304(14) Uani 1 1 d . . . H36A H 0.4098 0.4984 0.1271 0.036 Uiso 1 1 calc R . . C37 C 0.3752(3) 0.3961(3) 0.2276(2) 0.0286(14) Uani 1 1 d . . . H37A H 0.4097 0.3695 0.2348 0.034 Uiso 1 1 calc R . . H37B H 0.3531 0.3804 0.2492 0.034 Uiso 1 1 calc R . . C38 C 0.2838(3) 0.4301(3) 0.1598(2) 0.0322(15) Uani 1 1 d . . . H38A H 0.2626 0.4145 0.1821 0.039 Uiso 1 1 calc R . . H38B H 0.2583 0.4267 0.1224 0.039 Uiso 1 1 calc R . . C39 C 0.3346(3) 0.5228(3) 0.1399(2) 0.0329(15) Uani 1 1 d . . . H39A H 0.3461 0.5666 0.1492 0.040 Uiso 1 1 calc R . . H39B H 0.3101 0.5212 0.1021 0.040 Uiso 1 1 calc R . . C40 C 0.4267(2) 0.4868(3) 0.2078(2) 0.0242(13) Uani 1 1 d . . . H40A H 0.4393 0.5304 0.2167 0.029 Uiso 1 1 calc R . . H40B H 0.4615 0.4608 0.2140 0.029 Uiso 1 1 calc R . . C41 C 0.3708(3) 0.4151(3) 0.1352(2) 0.0341(15) Uani 1 1 d . . . H41A H 0.3463 0.4121 0.0974 0.041 Uiso 1 1 calc R . . H41B H 0.4055 0.3892 0.1410 0.041 Uiso 1 1 calc R . . C42 C 0.3389(2) 0.5038(3) 0.2320(2) 0.0258(13) Uani 1 1 d . . . H42A H 0.3170 0.4890 0.2541 0.031 Uiso 1 1 calc R . . H42B H 0.3494 0.5479 0.2411 0.031 Uiso 1 1 calc R . . C43 C 0.4727(4) 0.3581(3) 0.4222(3) 0.063(3) Uani 1 1 d . . . H43A H 0.5138 0.3489 0.4396 0.094 Uiso 1 1 calc R . . H43B H 0.4539 0.3235 0.3990 0.094 Uiso 1 1 calc R . . H43C H 0.4549 0.3637 0.4490 0.094 Uiso 1 1 calc R . . C44 C 0.2580(2) 0.7133(3) 0.2762(2) 0.0234(12) Uani 1 1 d . . . C45 C 0.1578(3) 0.7414(3) 0.2117(3) 0.0397(17) Uani 1 1 d . . . H45A H 0.1206 0.7617 0.2087 0.048 Uiso 1 1 calc R . . C46 C 0.2041(3) 0.6420(3) 0.2000(2) 0.0299(14) Uani 1 1 d . . . H46A H 0.1971 0.5974 0.1889 0.036 Uiso 1 1 calc R . . C47 C 0.2416(3) 0.7436(3) 0.1810(3) 0.0362(16) Uani 1 1 d . . . H47A H 0.2590 0.7657 0.1578 0.043 Uiso 1 1 calc R . . C48 C 0.1996(3) 0.7449(3) 0.2692(3) 0.0320(14) Uani 1 1 d . . . H48A H 0.1820 0.7243 0.2925 0.038 Uiso 1 1 calc R . . H48B H 0.2064 0.7892 0.2800 0.038 Uiso 1 1 calc R . . C49 C 0.1471(3) 0.6729(3) 0.1950(3) 0.0384(16) Uani 1 1 d . . . H49A H 0.1294 0.6510 0.2178 0.046 Uiso 1 1 calc R . . H49B H 0.1202 0.6702 0.1581 0.046 Uiso 1 1 calc R . . C50 C 0.2310(3) 0.6756(3) 0.1646(2) 0.0361(15) Uani 1 1 d . . . H50A H 0.2678 0.6554 0.1675 0.043 Uiso 1 1 calc R . . H50B H 0.2049 0.6730 0.1274 0.043 Uiso 1 1 calc R . . C51 C 0.2825(3) 0.7474(3) 0.2388(2) 0.0289(14) Uani 1 1 d . . . H51A H 0.3200 0.7287 0.2419 0.035 Uiso 1 1 calc R . . H51B H 0.2892 0.7917 0.2495 0.035 Uiso 1 1 calc R . . C52 C 0.1840(3) 0.7743(3) 0.1760(3) 0.0432(18) Uani 1 1 d . . . H52A H 0.1902 0.8188 0.1859 0.052 Uiso 1 1 calc R . . H52B H 0.1573 0.7718 0.1389 0.052 Uiso 1 1 calc R . . C53 C 0.2447(2) 0.6451(3) 0.2578(2) 0.0274(13) Uani 1 1 d . . . H53A H 0.2811 0.6231 0.2617 0.033 Uiso 1 1 calc R . . H53B H 0.2266 0.6237 0.2805 0.033 Uiso 1 1 calc R . . C54 C 0.3073(3) 0.7893(4) 0.4650(3) 0.0485(19) Uani 1 1 d . . . H54A H 0.2696 0.8088 0.4478 0.073 Uiso 1 1 calc R . . H54B H 0.3365 0.8218 0.4789 0.073 Uiso 1 1 calc R . . H54C H 0.3060 0.7628 0.4941 0.073 Uiso 1 1 calc R . . Na1 Na 0.27696(11) 0.96232(11) 0.05337(10) 0.0382(6) Uani 1 1 d . . . O4 O 0.2174(3) 0.9286(5) 0.1022(3) 0.061(2) Uani 0.706(5) 1 d PD A 1 O5 O 0.2074(5) 0.8884(5) 0.0023(4) 0.054(3) Uani 0.706(5) 1 d PD A 1 C55 C 0.2092(8) 0.9642(8) 0.1437(6) 0.079(5) Uani 0.706(5) 1 d PD A 1 H55A H 0.2447 0.9868 0.1630 0.119 Uiso 0.706(5) 1 calc PR A 1 H55B H 0.1995 0.9362 0.1679 0.119 Uiso 0.706(5) 1 calc PR A 1 H55C H 0.1778 0.9941 0.1286 0.119 Uiso 0.706(5) 1 calc PR A 1 C56 C 0.1693(5) 0.8937(7) 0.0712(5) 0.076(4) Uani 0.706(5) 1 d PD A 1 H56A H 0.1381 0.9221 0.0504 0.091 Uiso 0.706(5) 1 calc PR A 1 H56B H 0.1547 0.8681 0.0942 0.091 Uiso 0.706(5) 1 calc PR A 1 C57 C 0.1865(5) 0.8524(6) 0.0348(5) 0.069(4) Uani 0.706(5) 1 d PD A 1 H57A H 0.2166 0.8229 0.0557 0.082 Uiso 0.706(5) 1 calc PR A 1 H57B H 0.1528 0.8278 0.0128 0.082 Uiso 0.706(5) 1 calc PR A 1 C58 C 0.2141(7) 0.8533(6) -0.0390(5) 0.076(4) Uani 0.706(5) 1 d PD A 1 H58A H 0.2288 0.8802 -0.0607 0.114 Uiso 0.706(5) 1 calc PR A 1 H58B H 0.1768 0.8359 -0.0608 0.114 Uiso 0.706(5) 1 calc PR A 1 H58C H 0.2414 0.8193 -0.0242 0.114 Uiso 0.706(5) 1 calc PR A 1 O6 O 0.3533(4) 0.8891(4) 0.0739(3) 0.052(2) Uani 0.706(5) 1 d P A 1 O7 O 0.3300(4) 0.9754(6) -0.0036(5) 0.047(3) Uani 0.706(5) 1 d P A 1 C59 C 0.3601(7) 0.8349(5) 0.1055(5) 0.064(4) Uani 0.706(5) 1 d P A 1 H59A H 0.3435 0.8422 0.1329 0.095 Uiso 0.706(5) 1 calc PR A 1 H59B H 0.4012 0.8252 0.1220 0.095 Uiso 0.706(5) 1 calc PR A 1 H59C H 0.3404 0.7998 0.0833 0.095 Uiso 0.706(5) 1 calc PR A 1 C60 C 0.3765(5) 0.8812(6) 0.0341(5) 0.066(4) Uani 0.706(5) 1 d P A 1 H60A H 0.3517 0.8524 0.0070 0.079 Uiso 0.706(5) 1 calc PR A 1 H60B H 0.4150 0.8620 0.0494 0.079 Uiso 0.706(5) 1 calc PR A 1 C61 C 0.3814(5) 0.9404(6) 0.0090(5) 0.062(3) Uani 0.706(5) 1 d P A 1 H61A H 0.4139 0.9648 0.0331 0.074 Uiso 0.706(5) 1 calc PR A 1 H61B H 0.3896 0.9320 -0.0236 0.074 Uiso 0.706(5) 1 calc PR A 1 C62 C 0.3308(6) 1.0303(7) -0.0305(5) 0.077(5) Uani 0.706(5) 1 d P A 1 H62A H 0.2941 1.0522 -0.0380 0.116 Uiso 0.706(5) 1 calc PR A 1 H62B H 0.3365 1.0206 -0.0637 0.116 Uiso 0.706(5) 1 calc PR A 1 H62C H 0.3623 1.0568 -0.0087 0.116 Uiso 0.706(5) 1 calc PR A 1 O8 O 0.3282(4) 1.0422(4) 0.1102(4) 0.058(2) Uani 0.706(5) 1 d P A 1 O9 O 0.2229(5) 1.0568(5) 0.0326(4) 0.057(3) Uani 0.706(5) 1 d P A 1 C63 C 0.3908(5) 1.0414(7) 0.1313(6) 0.068(4) Uani 0.706(5) 1 d P A 1 H63A H 0.4042 0.9994 0.1438 0.102 Uiso 0.706(5) 1 calc PR A 1 H63B H 0.4047 1.0709 0.1607 0.102 Uiso 0.706(5) 1 calc PR A 1 H63C H 0.4056 1.0534 0.1035 0.102 Uiso 0.706(5) 1 calc PR A 1 C64 C 0.3037(8) 1.1030(5) 0.0903(6) 0.091(5) Uani 0.706(5) 1 d P A 1 H64A H 0.3142 1.1150 0.0596 0.109 Uiso 0.706(5) 1 calc PR A 1 H64B H 0.3186 1.1351 0.1181 0.109 Uiso 0.706(5) 1 calc PR A 1 C65 C 0.2378(7) 1.0975(7) 0.0740(6) 0.099(6) Uani 0.706(5) 1 d P A 1 H65A H 0.2269 1.0811 0.1033 0.118 Uiso 0.706(5) 1 calc PR A 1 H65B H 0.2190 1.1385 0.0630 0.118 Uiso 0.706(5) 1 calc PR A 1 C66 C 0.1616(7) 1.0518(7) 0.0071(5) 0.078(5) Uani 0.706(5) 1 d P A 1 H66A H 0.1529 1.0222 -0.0223 0.117 Uiso 0.706(5) 1 calc PR A 1 H66B H 0.1457 1.0928 -0.0064 0.117 Uiso 0.706(5) 1 calc PR A 1 H66C H 0.1445 1.0371 0.0325 0.117 Uiso 0.706(5) 1 calc PR A 1 O4A O 0.2065(16) 1.0422(13) 0.0183(13) 0.081(7) Uani 0.294(5) 1 d PDU A 2 O5A O 0.2195(10) 0.9708(11) 0.1049(9) 0.077(6) Uani 0.294(5) 1 d PDU A 2 C55A C 0.2218(15) 1.1051(13) 0.0139(13) 0.082(8) Uani 0.294(5) 1 d PDU A 2 H55D H 0.2548 1.1064 0.0021 0.123 Uiso 0.294(5) 1 calc PR A 2 H55E H 0.2318 1.1256 0.0483 0.123 Uiso 0.294(5) 1 calc PR A 2 H55F H 0.1891 1.1267 -0.0118 0.123 Uiso 0.294(5) 1 calc PR A 2 C56A C 0.1573(12) 1.0311(16) 0.0319(11) 0.092(7) Uani 0.294(5) 1 d PDU A 2 H56C H 0.1344 0.9968 0.0100 0.110 Uiso 0.294(5) 1 calc PR A 2 H56D H 0.1329 1.0690 0.0246 0.110 Uiso 0.294(5) 1 calc PR A 2 C57A C 0.1742(13) 1.0142(14) 0.0894(11) 0.084(6) Uani 0.294(5) 1 d PDU A 2 H57C H 0.1861 1.0524 0.1110 0.101 Uiso 0.294(5) 1 calc PR A 2 H57D H 0.1405 0.9965 0.0958 0.101 Uiso 0.294(5) 1 calc PR A 2 C58A C 0.219(2) 0.9332(18) 0.1467(17) 0.080(10) Uani 0.294(5) 1 d PDU A 2 H58D H 0.2516 0.9043 0.1560 0.119 Uiso 0.294(5) 1 calc PR A 2 H58E H 0.1830 0.9095 0.1362 0.119 Uiso 0.294(5) 1 calc PR A 2 H58F H 0.2221 0.9594 0.1773 0.119 Uiso 0.294(5) 1 calc PR A 2 O6A O 0.2280(10) 0.8749(13) 0.0083(13) 0.060(6) Uani 0.294(5) 1 d PDU A 2 O7A O 0.3311(7) 0.8748(9) 0.0888(8) 0.048(4) Uani 0.294(5) 1 d PDU A 2 C59A C 0.1687(10) 0.8750(16) -0.0230(13) 0.073(8) Uani 0.294(5) 1 d PDU A 2 H59D H 0.1599 0.9117 -0.0459 0.109 Uiso 0.294(5) 1 calc PR A 2 H59E H 0.1458 0.8761 0.0000 0.109 Uiso 0.294(5) 1 calc PR A 2 H59F H 0.1594 0.8372 -0.0447 0.109 Uiso 0.294(5) 1 calc PR A 2 C60A C 0.2454(8) 0.8212(11) 0.0404(11) 0.059(5) Uani 0.294(5) 1 d PDU A 2 H60C H 0.2302 0.7834 0.0191 0.071 Uiso 0.294(5) 1 calc PR A 2 H60D H 0.2298 0.8228 0.0693 0.071 Uiso 0.294(5) 1 calc PR A 2 C61A C 0.3099(8) 0.8184(10) 0.0629(11) 0.057(5) Uani 0.294(5) 1 d PDU A 2 H61C H 0.3223 0.7833 0.0881 0.068 Uiso 0.294(5) 1 calc PR A 2 H61D H 0.3253 0.8115 0.0342 0.068 Uiso 0.294(5) 1 calc PR A 2 C62A C 0.3912(8) 0.8756(15) 0.1124(11) 0.058(7) Uani 0.294(5) 1 d PDU A 2 H62D H 0.4036 0.9161 0.1294 0.088 Uiso 0.294(5) 1 calc PR A 2 H62E H 0.4085 0.8688 0.0855 0.088 Uiso 0.294(5) 1 calc PR A 2 H62F H 0.4035 0.8425 0.1390 0.088 Uiso 0.294(5) 1 calc PR A 2 O8A O 0.3281(14) 0.990(2) -0.0046(15) 0.087(8) Uani 0.294(5) 1 d PDU A 2 O9A O 0.3560(15) 1.0323(12) 0.0960(10) 0.100(8) Uani 0.294(5) 1 d PDU A 2 C63A C 0.3255(12) 0.9467(15) -0.0452(11) 0.072(8) Uani 0.294(5) 1 d PDU A 2 H63D H 0.2854 0.9348 -0.0640 0.108 Uiso 0.294(5) 1 calc PR A 2 H63E H 0.3481 0.9096 -0.0296 0.108 Uiso 0.294(5) 1 calc PR A 2 H63F H 0.3413 0.9661 -0.0700 0.108 Uiso 0.294(5) 1 calc PR A 2 C64A C 0.3838(13) 1.0141(15) 0.0223(11) 0.094(7) Uani 0.294(5) 1 d PDU A 2 H64C H 0.3983 1.0351 -0.0031 0.113 Uiso 0.294(5) 1 calc PR A 2 H64D H 0.4105 0.9796 0.0391 0.113 Uiso 0.294(5) 1 calc PR A 2 C65A C 0.3820(15) 1.0595(13) 0.0634(11) 0.099(7) Uani 0.294(5) 1 d PDU A 2 H65C H 0.4216 1.0726 0.0848 0.119 Uiso 0.294(5) 1 calc PR A 2 H65D H 0.3601 1.0970 0.0463 0.119 Uiso 0.294(5) 1 calc PR A 2 C66A C 0.353(2) 1.0693(18) 0.1375(14) 0.113(12) Uani 0.294(5) 1 d PDU A 2 H66D H 0.3330 1.0467 0.1571 0.169 Uiso 0.294(5) 1 calc PR A 2 H66E H 0.3326 1.1080 0.1233 0.169 Uiso 0.294(5) 1 calc PR A 2 H66F H 0.3924 1.0793 0.1611 0.169 Uiso 0.294(5) 1 calc PR A 2 O100 O 0.4340(13) 1.2125(17) 0.1645(16) 0.146(9) Uani 0.25 1 d PDU . . C101 C 0.472(2) 1.2643(15) 0.1883(8) 0.153(10) Uani 0.25 1 d PDU . . H10A H 0.4506 1.3039 0.1835 0.183 Uiso 0.25 1 calc PR . . H10B H 0.5026 1.2686 0.1726 0.183 Uiso 0.25 1 calc PR . . C102 C 0.5000 1.2463(16) 0.2500 0.162(10) Uani 0.50 2 d SPDU . . H10C H 0.5396 1.2629 0.2658 0.194 Uiso 0.25 1 calc PR . . H10D H 0.4764 1.2629 0.2699 0.194 Uiso 0.25 1 calc PR . . C103 C 0.5000 1.1777(15) 0.2500 0.160(10) Uani 0.50 2 d SPDU . . H10E H 0.4730 1.1607 0.2662 0.193 Uiso 0.25 1 calc PR . . H10F H 0.5390 1.1607 0.2687 0.193 Uiso 0.25 1 calc PR . . C104 C 0.478(2) 1.1629(16) 0.1861(11) 0.156(10) Uani 0.25 1 d PDU . . H10G H 0.5099 1.1667 0.1723 0.187 Uiso 0.25 1 calc PR . . H10H H 0.4609 1.1208 0.1780 0.187 Uiso 0.25 1 calc PR . . 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 0.02272(11) 0.01760(11) 0.01575(10) -0.00008(9) 0.00970(8) 0.00224(9) Te1 0.0258(2) 0.0317(2) 0.01865(19) -0.00497(15) 0.00949(16) -0.00432(16) O1 0.032(2) 0.023(2) 0.022(2) -0.0003(16) 0.0131(18) 0.0040(17) O2 0.024(2) 0.0183(19) 0.0197(19) 0.0003(16) 0.0097(16) 0.0005(16) O3 0.025(2) 0.026(2) 0.0172(19) -0.0006(16) 0.0109(17) 0.0055(16) N1 0.023(3) 0.019(2) 0.016(2) -0.0034(18) 0.0090(19) -0.0002(19) C1 0.030(3) 0.027(3) 0.017(3) -0.001(2) 0.008(2) -0.001(2) C2 0.023(3) 0.024(3) 0.022(3) 0.000(2) 0.010(2) -0.001(2) C3 0.019(3) 0.026(3) 0.019(3) -0.005(2) 0.011(2) -0.003(2) C4 0.020(3) 0.024(3) 0.026(3) -0.004(2) 0.013(2) -0.003(2) C5 0.037(4) 0.032(4) 0.032(3) -0.012(3) 0.010(3) 0.007(3) C6 0.054(5) 0.043(4) 0.020(3) -0.009(3) 0.002(3) 0.008(3) C7 0.036(4) 0.030(3) 0.021(3) -0.002(3) 0.002(3) 0.006(3) C8 0.020(3) 0.021(3) 0.022(3) 0.000(2) 0.007(2) 0.002(2) C9 0.020(3) 0.025(3) 0.021(3) 0.004(2) 0.009(2) 0.003(2) C10 0.017(3) 0.018(3) 0.025(3) 0.003(2) 0.011(2) 0.001(2) C11 0.027(3) 0.022(3) 0.025(3) 0.001(2) 0.014(3) -0.002(2) C12 0.038(4) 0.025(3) 0.028(3) 0.001(3) 0.010(3) -0.009(3) C13 0.048(4) 0.029(3) 0.026(3) 0.004(3) 0.011(3) -0.014(3) C14 0.030(3) 0.032(3) 0.017(3) 0.006(2) 0.006(3) -0.002(3) C15 0.028(3) 0.026(3) 0.019(3) 0.002(2) 0.012(3) 0.001(2) C16 0.027(3) 0.023(3) 0.021(3) 0.000(2) 0.015(2) -0.003(2) C17 0.025(3) 0.018(3) 0.017(3) 0.001(2) 0.011(2) -0.001(2) C18 0.027(3) 0.015(3) 0.030(3) -0.001(2) 0.016(3) 0.000(2) C19 0.027(3) 0.021(3) 0.034(3) -0.002(2) 0.015(3) 0.004(2) C20 0.037(4) 0.024(3) 0.035(4) -0.008(3) 0.022(3) 0.000(3) C21 0.033(3) 0.027(3) 0.020(3) 0.002(2) 0.013(3) -0.005(3) C22 0.024(3) 0.021(3) 0.031(3) 0.000(2) 0.016(3) 0.001(2) C23 0.044(4) 0.017(3) 0.050(4) -0.003(3) 0.022(3) 0.003(3) C24 0.037(4) 0.023(3) 0.034(4) 0.002(3) 0.004(3) 0.003(3) C25 0.073(6) 0.040(4) 0.057(5) 0.023(4) 0.054(5) 0.023(4) C26 0.030(3) 0.021(3) 0.042(4) -0.004(3) 0.014(3) 0.000(3) C27 0.040(4) 0.014(3) 0.040(4) 0.004(3) 0.017(3) 0.000(3) C28 0.084(6) 0.032(4) 0.035(4) 0.007(3) 0.025(4) 0.019(4) C29 0.043(4) 0.024(3) 0.052(4) 0.011(3) 0.036(4) 0.011(3) C30 0.056(5) 0.028(4) 0.075(5) 0.017(4) 0.044(4) 0.003(3) C31 0.027(3) 0.017(3) 0.034(3) -0.001(2) 0.011(3) -0.003(2) C32 0.129(9) 0.047(5) 0.028(4) -0.013(3) -0.001(5) 0.033(5) C33 0.023(3) 0.017(3) 0.020(3) 0.000(2) 0.010(2) -0.005(2) C34 0.034(4) 0.030(3) 0.027(3) -0.007(3) 0.007(3) -0.007(3) C35 0.023(3) 0.041(4) 0.030(3) 0.000(3) 0.005(3) 0.002(3) C36 0.033(4) 0.041(4) 0.020(3) -0.005(3) 0.012(3) -0.015(3) C37 0.032(4) 0.025(3) 0.029(3) -0.001(3) 0.010(3) -0.004(3) C38 0.019(3) 0.042(4) 0.030(3) -0.008(3) 0.002(3) -0.013(3) C39 0.038(4) 0.033(3) 0.022(3) 0.004(3) 0.003(3) -0.005(3) C40 0.023(3) 0.029(3) 0.022(3) 0.000(2) 0.010(2) -0.002(2) C41 0.032(4) 0.045(4) 0.024(3) -0.010(3) 0.008(3) -0.003(3) C42 0.023(3) 0.028(3) 0.027(3) -0.002(3) 0.010(3) -0.001(2) C43 0.082(6) 0.045(5) 0.038(4) 0.018(4) -0.008(4) -0.029(4) C44 0.021(3) 0.021(3) 0.028(3) -0.001(2) 0.009(3) 0.003(2) C45 0.026(4) 0.036(4) 0.048(4) -0.010(3) 0.001(3) 0.004(3) C46 0.026(3) 0.019(3) 0.038(4) -0.008(3) 0.003(3) 0.002(2) C47 0.040(4) 0.029(3) 0.034(4) 0.003(3) 0.006(3) -0.007(3) C48 0.024(3) 0.024(3) 0.043(4) -0.003(3) 0.006(3) 0.006(3) C49 0.024(3) 0.032(4) 0.049(4) -0.011(3) 0.000(3) -0.001(3) C50 0.038(4) 0.035(4) 0.029(3) -0.004(3) 0.004(3) 0.007(3) C51 0.033(4) 0.021(3) 0.028(3) 0.002(2) 0.005(3) 0.000(3) C52 0.040(4) 0.028(4) 0.042(4) 0.001(3) -0.010(3) 0.003(3) C53 0.021(3) 0.026(3) 0.034(3) -0.002(3) 0.008(3) 0.004(2) C54 0.056(5) 0.050(5) 0.042(4) -0.016(3) 0.020(4) 0.013(4) Na1 0.0437(16) 0.0337(14) 0.0460(15) 0.0090(12) 0.0265(13) 0.0074(12) O4 0.045(5) 0.096(7) 0.045(5) 0.023(5) 0.017(4) -0.004(5) O5 0.061(8) 0.045(6) 0.045(5) 0.008(4) 0.005(6) -0.009(5) C55 0.096(13) 0.100(14) 0.056(8) 0.020(9) 0.044(9) 0.021(11) C56 0.032(7) 0.110(12) 0.080(9) 0.042(9) 0.013(7) -0.006(7) C57 0.039(7) 0.066(8) 0.081(9) 0.013(7) -0.004(7) -0.020(6) C58 0.098(12) 0.060(8) 0.044(7) -0.011(6) -0.006(7) 0.015(8) O6 0.073(6) 0.039(5) 0.045(5) 0.018(3) 0.024(5) 0.027(4) O7 0.034(5) 0.071(8) 0.044(5) 0.024(5) 0.025(4) 0.020(4) C59 0.095(11) 0.037(7) 0.052(7) 0.013(6) 0.018(7) 0.015(7) C60 0.061(8) 0.072(9) 0.072(8) 0.018(7) 0.033(7) 0.028(7) C61 0.064(8) 0.065(8) 0.071(8) 0.025(6) 0.042(7) 0.028(6) C62 0.069(9) 0.092(10) 0.083(10) 0.064(8) 0.042(8) 0.025(7) O8 0.074(7) 0.041(5) 0.059(6) 0.002(4) 0.024(5) -0.007(4) O9 0.071(7) 0.046(6) 0.067(7) 0.010(5) 0.040(6) 0.025(5) C63 0.054(8) 0.089(10) 0.053(8) 0.011(7) 0.010(7) -0.006(7) C64 0.148(16) 0.027(7) 0.100(12) -0.017(7) 0.045(11) 0.000(8) C65 0.112(14) 0.062(9) 0.098(12) -0.025(9) 0.007(10) 0.045(9) C66 0.092(11) 0.102(12) 0.052(8) 0.035(8) 0.041(8) 0.048(9) O4A 0.104(15) 0.066(13) 0.104(14) 0.033(12) 0.074(13) 0.039(12) O5A 0.110(13) 0.062(11) 0.103(13) 0.038(10) 0.094(11) 0.033(10) C55A 0.12(2) 0.062(16) 0.073(17) 0.036(14) 0.048(16) 0.023(15) C56A 0.113(14) 0.073(12) 0.114(14) 0.033(11) 0.070(13) 0.039(11) C57A 0.112(14) 0.068(11) 0.111(13) 0.037(10) 0.086(12) 0.036(10) C58A 0.097(19) 0.074(18) 0.10(2) 0.047(16) 0.075(16) 0.016(16) O6A 0.039(11) 0.068(11) 0.063(11) 0.014(9) 0.005(9) -0.005(9) O7A 0.042(9) 0.051(9) 0.048(10) -0.001(8) 0.012(8) 0.005(8) C59A 0.045(15) 0.087(17) 0.071(16) 0.022(14) 0.001(14) -0.019(14) C60A 0.044(9) 0.056(10) 0.067(10) 0.002(8) 0.005(8) -0.005(8) C61A 0.045(9) 0.051(9) 0.066(10) -0.001(8) 0.009(8) 0.003(8) C62A 0.046(13) 0.070(15) 0.055(14) 0.004(13) 0.013(12) 0.005(13) O8A 0.078(14) 0.099(16) 0.081(15) 0.029(12) 0.025(12) -0.019(12) O9A 0.109(15) 0.088(15) 0.080(14) 0.034(11) 0.005(13) -0.032(13) C63A 0.060(15) 0.11(2) 0.057(15) 0.010(14) 0.039(13) 0.019(14) C64A 0.089(14) 0.099(15) 0.086(14) 0.034(11) 0.019(12) -0.025(12) C65A 0.102(14) 0.092(14) 0.084(14) 0.036(10) 0.009(12) -0.031(12) C66A 0.14(2) 0.10(2) 0.075(19) 0.036(17) 0.00(2) -0.03(2) O100 0.103(19) 0.17(2) 0.19(2) -0.017(10) 0.078(19) -0.021(9) C101 0.111(19) 0.17(2) 0.19(2) -0.006(9) 0.073(19) -0.011(8) C102 0.116(19) 0.17(2) 0.20(2) 0.000 0.062(19) 0.000 C103 0.117(19) 0.17(2) 0.20(2) 0.000 0.063(19) 0.000 C104 0.113(19) 0.17(2) 0.19(2) -0.012(9) 0.070(19) -0.010(8) _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 O2 2.164(4) . ? U1 O1 2.179(4) . ? U1 O3 2.213(4) . ? U1 N1 2.614(4) . ? U1 Te1 3.0306(5) 2_655 ? U1 Te1 3.1118(5) . ? Te1 U1 3.0305(5) 2_655 ? O1 C3 1.347(6) . ? O2 C10 1.343(6) . ? O3 C17 1.328(6) . ? N1 C1 1.486(7) . ? N1 C15 1.488(7) . ? N1 C8 1.501(7) . ? C1 C2 1.509(8) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.382(8) . ? C2 C3 1.400(8) . ? C3 C4 1.426(8) . ? C4 C5 1.410(8) . ? C4 C22 1.532(8) . ? C5 C6 1.390(9) . ? C5 H5A 0.9500 . ? C6 C7 1.372(9) . ? C6 C32 1.518(9) . ? C7 H7A 0.9500 . ? C8 C9 1.510(8) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.382(8) . ? C9 C10 1.413(7) . ? C10 C11 1.401(8) . ? C11 C12 1.401(8) . ? C11 C33 1.538(8) . ? C12 C13 1.386(8) . ? C12 H12A 0.9500 . ? C13 C14 1.382(8) . ? C13 C43 1.524(9) . ? C14 H14A 0.9500 . ? C15 C16 1.515(8) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C21 1.379(8) . ? C16 C17 1.414(7) . ? C17 C18 1.420(8) . ? C18 C19 1.406(7) . ? C18 C44 1.526(8) . ? C19 C20 1.389(8) . ? C19 H19A 0.9500 . ? C20 C21 1.391(8) . ? C20 C54 1.521(8) . ? C21 H21A 0.9500 . ? C22 C31 1.540(8) . ? C22 C26 1.547(8) . ? C22 C29 1.550(8) . ? C23 C30 1.525(9) . ? C23 C27 1.528(9) . ? C23 C26 1.540(9) . ? C23 H23A 1.0000 . ? C24 C27 1.514(8) . ? C24 C28 1.519(9) . ? C24 C31 1.529(8) . ? C24 H24A 1.0000 . ? C25 C28 1.513(11) . ? C25 C30 1.523(10) . ? C25 C29 1.546(9) . ? C25 H25A 1.0000 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C40 1.544(7) . ? C33 C37 1.548(8) . ? C33 C42 1.552(8) . ? C34 C41 1.514(9) . ? C34 C38 1.523(9) . ? C34 C37 1.527(8) . ? C34 H34A 1.0000 . ? C35 C39 1.519(8) . ? C35 C42 1.536(8) . ? C35 C38 1.543(9) . ? C35 H35A 1.0000 . ? C36 C39 1.524(9) . ? C36 C41 1.524(9) . ? C36 C40 1.535(8) . ? C36 H36A 1.0000 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C51 1.535(8) . ? C44 C53 1.543(8) . ? C44 C48 1.551(8) . ? C45 C52 1.515(10) . ? C45 C49 1.533(9) . ? C45 C48 1.539(9) . ? C45 H45A 1.0000 . ? C46 C49 1.525(8) . ? C46 C50 1.528(9) . ? C46 C53 1.536(8) . ? C46 H46A 1.0000 . ? C47 C50 1.521(9) . ? C47 C52 1.535(9) . ? C47 C51 1.539(8) . ? C47 H47A 1.0000 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? Na1 O7A 2.31(2) . ? Na1 O5A 2.327(18) . ? Na1 O6A 2.33(3) . ? Na1 O8 2.356(10) . ? Na1 O7 2.370(12) . ? Na1 O6 2.372(8) . ? Na1 O9 2.385(12) . ? Na1 O5 2.392(11) . ? Na1 O4A 2.39(3) . ? Na1 O4 2.414(9) . ? Na1 O8A 2.41(4) . ? Na1 O9A 2.42(3) . ? O4 C56 1.410(13) . ? O4 C55 1.432(15) . ? O5 C57 1.403(14) . ? O5 C58 1.406(15) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 C57 1.493(16) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? O6 C60 1.398(14) . ? O6 C59 1.419(13) . ? O7 C62 1.387(19) . ? O7 C61 1.416(15) . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 C61 1.465(16) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? O8 C63 1.456(15) . ? O8 C64 1.458(16) . ? O9 C65 1.366(17) . ? O9 C66 1.436(18) . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 C65 1.54(2) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? O4A C56A 1.42(2) . ? O4A C55A 1.42(2) . ? O5A C58A 1.39(2) . ? O5A C57A 1.406(19) . ? C55A H55D 0.9800 . ? C55A H55E 0.9800 . ? C55A H55F 0.9800 . ? C56A C57A 1.51(2) . ? C56A H56C 0.9900 . ? C56A H56D 0.9900 . ? C57A H57C 0.9900 . ? C57A H57D 0.9900 . ? C58A H58D 0.9800 . ? C58A H58E 0.9800 . ? C58A H58F 0.9800 . ? O6A C60A 1.41(2) . ? O6A C59A 1.42(2) . ? O7A C62A 1.40(2) . ? O7A C61A 1.406(19) . ? C59A H59D 0.9800 . ? C59A H59E 0.9800 . ? C59A H59F 0.9800 . ? C60A C61A 1.50(2) . ? C60A H60C 0.9900 . ? C60A H60D 0.9900 . ? C61A H61C 0.9900 . ? C61A H61D 0.9900 . ? C62A H62D 0.9800 . ? C62A H62E 0.9800 . ? C62A H62F 0.9800 . ? O8A C64A 1.42(2) . ? O8A C63A 1.42(2) . ? O9A C65A 1.39(2) . ? O9A C66A 1.40(2) . ? C63A H63D 0.9800 . ? C63A H63E 0.9800 . ? C63A H63F 0.9800 . ? C64A C65A 1.49(2) . ? C64A H64C 0.9900 . ? C64A H64D 0.9900 . ? C65A H65C 0.9900 . ? C65A H65D 0.9900 . ? C66A H66D 0.9800 . ? C66A H66E 0.9800 . ? C66A H66F 0.9800 . ? O100 C101 1.458(18) . ? O100 C104 1.49(2) . ? C101 C102 1.612(19) . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? C102 C103 1.473(19) . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C103 C104 1.65(3) . ? C103 H10E 0.9900 . ? C103 H10F 0.9900 . ? C104 H10G 0.9900 . ? C104 H10H 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 O2 U1 O1 150.78(13) . . ? O2 U1 O3 82.47(13) . . ? O1 U1 O3 87.27(14) . . ? O2 U1 N1 76.72(13) . . ? O1 U1 N1 74.23(13) . . ? O3 U1 N1 75.50(13) . . ? O2 U1 Te1 96.14(9) . 2_655 ? O1 U1 Te1 112.79(10) . 2_655 ? O3 U1 Te1 102.24(9) . 2_655 ? N1 U1 Te1 172.69(9) . 2_655 ? O2 U1 Te1 95.77(10) . . ? O1 U1 Te1 87.69(10) . . ? O3 U1 Te1 166.04(9) . . ? N1 U1 Te1 90.60(10) . . ? Te1 U1 Te1 91.708(16) 2_655 . ? U1 Te1 U1 85.992(15) 2_655 . ? C3 O1 U1 146.7(3) . . ? C10 O2 U1 142.9(3) . . ? C17 O3 U1 127.3(3) . . ? C1 N1 C15 111.8(4) . . ? C1 N1 C8 105.3(4) . . ? C15 N1 C8 109.9(4) . . ? C1 N1 U1 108.1(3) . . ? C15 N1 U1 114.6(3) . . ? C8 N1 U1 106.6(3) . . ? N1 C1 C2 118.4(5) . . ? N1 C1 H1A 107.7 . . ? C2 C1 H1A 107.7 . . ? N1 C1 H1B 107.7 . . ? C2 C1 H1B 107.7 . . ? H1A C1 H1B 107.1 . . ? C7 C2 C3 120.7(5) . . ? C7 C2 C1 119.2(5) . . ? C3 C2 C1 119.9(5) . . ? O1 C3 C2 119.3(5) . . ? O1 C3 C4 121.2(5) . . ? C2 C3 C4 119.5(5) . . ? C5 C4 C3 116.6(5) . . ? C5 C4 C22 121.1(5) . . ? C3 C4 C22 122.2(5) . . ? C6 C5 C4 123.5(6) . . ? C6 C5 H5A 118.2 . . ? C4 C5 H5A 118.2 . . ? C7 C6 C5 117.8(6) . . ? C7 C6 C32 121.7(6) . . ? C5 C6 C32 120.5(6) . . ? C6 C7 C2 121.8(6) . . ? C6 C7 H7A 119.1 . . ? C2 C7 H7A 119.1 . . ? N1 C8 C9 117.3(4) . . ? N1 C8 H8A 108.0 . . ? C9 C8 H8A 108.0 . . ? N1 C8 H8B 108.0 . . ? C9 C8 H8B 108.0 . . ? H8A C8 H8B 107.2 . . ? C14 C9 C10 119.3(5) . . ? C14 C9 C8 119.9(5) . . ? C10 C9 C8 120.6(5) . . ? O2 C10 C11 121.8(5) . . ? O2 C10 C9 117.1(5) . . ? C11 C10 C9 121.1(5) . . ? C10 C11 C12 116.3(5) . . ? C10 C11 C33 123.3(5) . . ? C12 C11 C33 120.3(5) . . ? C13 C12 C11 123.8(6) . . ? C13 C12 H12A 118.1 . . ? C11 C12 H12A 118.1 . . ? C14 C13 C12 117.8(5) . . ? C14 C13 C43 121.8(6) . . ? C12 C13 C43 120.4(6) . . ? C9 C14 C13 121.5(5) . . ? C9 C14 H14A 119.3 . . ? C13 C14 H14A 119.3 . . ? N1 C15 C16 117.9(4) . . ? N1 C15 H15A 107.8 . . ? C16 C15 H15A 107.8 . . ? N1 C15 H15B 107.8 . . ? C16 C15 H15B 107.8 . . ? H15A C15 H15B 107.2 . . ? C21 C16 C17 121.4(5) . . ? C21 C16 C15 120.3(5) . . ? C17 C16 C15 118.0(5) . . ? O3 C17 C16 119.2(5) . . ? O3 C17 C18 121.8(5) . . ? C16 C17 C18 119.0(5) . . ? C19 C18 C17 116.9(5) . . ? C19 C18 C44 122.2(5) . . ? C17 C18 C44 120.9(5) . . ? C20 C19 C18 123.3(5) . . ? C20 C19 H19A 118.3 . . ? C18 C19 H19A 118.3 . . ? C19 C20 C21 118.6(5) . . ? C19 C20 C54 120.4(6) . . ? C21 C20 C54 121.0(6) . . ? C16 C21 C20 120.1(5) . . ? C16 C21 H21A 120.0 . . ? C20 C21 H21A 120.0 . . ? C4 C22 C31 109.5(4) . . ? C4 C22 C26 111.9(5) . . ? C31 C22 C26 107.9(5) . . ? C4 C22 C29 111.1(5) . . ? C31 C22 C29 109.9(5) . . ? C26 C22 C29 106.5(5) . . ? C30 C23 C27 109.4(6) . . ? C30 C23 C26 109.8(5) . . ? C27 C23 C26 109.2(5) . . ? C30 C23 H23A 109.5 . . ? C27 C23 H23A 109.5 . . ? C26 C23 H23A 109.5 . . ? C27 C24 C28 109.6(5) . . ? C27 C24 C31 110.4(5) . . ? C28 C24 C31 109.1(5) . . ? C27 C24 H24A 109.3 . . ? C28 C24 H24A 109.3 . . ? C31 C24 H24A 109.3 . . ? C28 C25 C30 110.9(6) . . ? C28 C25 C29 109.7(6) . . ? C30 C25 C29 108.4(6) . . ? C28 C25 H25A 109.2 . . ? C30 C25 H25A 109.2 . . ? C29 C25 H25A 109.2 . . ? C23 C26 C22 110.7(5) . . ? C23 C26 H26A 109.5 . . ? C22 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? C22 C26 H26B 109.5 . . ? H26A C26 H26B 108.1 . . ? C24 C27 C23 109.6(5) . . ? C24 C27 H27A 109.8 . . ? C23 C27 H27A 109.8 . . ? C24 C27 H27B 109.8 . . ? C23 C27 H27B 109.8 . . ? H27A C27 H27B 108.2 . . ? C25 C28 C24 109.9(6) . . ? C25 C28 H28A 109.7 . . ? C24 C28 H28A 109.7 . . ? C25 C28 H28B 109.7 . . ? C24 C28 H28B 109.7 . . ? H28A C28 H28B 108.2 . . ? C25 C29 C22 110.0(5) . . ? C25 C29 H29A 109.7 . . ? C22 C29 H29A 109.7 . . ? C25 C29 H29B 109.7 . . ? C22 C29 H29B 109.7 . . ? H29A C29 H29B 108.2 . . ? C25 C30 C23 108.8(5) . . ? C25 C30 H30A 109.9 . . ? C23 C30 H30A 109.9 . . ? C25 C30 H30B 109.9 . . ? C23 C30 H30B 109.9 . . ? H30A C30 H30B 108.3 . . ? C24 C31 C22 110.3(5) . . ? C24 C31 H31A 109.6 . . ? C22 C31 H31A 109.6 . . ? C24 C31 H31B 109.6 . . ? C22 C31 H31B 109.6 . . ? H31A C31 H31B 108.1 . . ? C6 C32 H32A 109.5 . . ? C6 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C6 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C11 C33 C40 113.6(4) . . ? C11 C33 C37 111.2(4) . . ? C40 C33 C37 107.0(4) . . ? C11 C33 C42 108.9(4) . . ? C40 C33 C42 108.6(4) . . ? C37 C33 C42 107.3(5) . . ? C41 C34 C38 110.4(5) . . ? C41 C34 C37 110.6(5) . . ? C38 C34 C37 108.5(5) . . ? C41 C34 H34A 109.1 . . ? C38 C34 H34A 109.1 . . ? C37 C34 H34A 109.1 . . ? C39 C35 C42 109.3(5) . . ? C39 C35 C38 110.3(5) . . ? C42 C35 C38 109.4(5) . . ? C39 C35 H35A 109.3 . . ? C42 C35 H35A 109.3 . . ? C38 C35 H35A 109.3 . . ? C39 C36 C41 110.1(5) . . ? C39 C36 C40 109.6(5) . . ? C41 C36 C40 109.5(5) . . ? C39 C36 H36A 109.2 . . ? C41 C36 H36A 109.2 . . ? C40 C36 H36A 109.2 . . ? C34 C37 C33 111.5(5) . . ? C34 C37 H37A 109.3 . . ? C33 C37 H37A 109.3 . . ? C34 C37 H37B 109.3 . . ? C33 C37 H37B 109.3 . . ? H37A C37 H37B 108.0 . . ? C34 C38 C35 108.7(5) . . ? C34 C38 H38A 109.9 . . ? C35 C38 H38A 109.9 . . ? C34 C38 H38B 109.9 . . ? C35 C38 H38B 109.9 . . ? H38A C38 H38B 108.3 . . ? C35 C39 C36 109.4(5) . . ? C35 C39 H39A 109.8 . . ? C36 C39 H39A 109.8 . . ? C35 C39 H39B 109.8 . . ? C36 C39 H39B 109.8 . . ? H39A C39 H39B 108.2 . . ? C36 C40 C33 110.8(5) . . ? C36 C40 H40A 109.5 . . ? C33 C40 H40A 109.5 . . ? C36 C40 H40B 109.5 . . ? C33 C40 H40B 109.5 . . ? H40A C40 H40B 108.1 . . ? C34 C41 C36 108.9(5) . . ? C34 C41 H41A 109.9 . . ? C36 C41 H41A 109.9 . . ? C34 C41 H41B 109.9 . . ? C36 C41 H41B 109.9 . . ? H41A C41 H41B 108.3 . . ? C35 C42 C33 110.3(5) . . ? C35 C42 H42A 109.6 . . ? C33 C42 H42A 109.6 . . ? C35 C42 H42B 109.6 . . ? C33 C42 H42B 109.6 . . ? H42A C42 H42B 108.1 . . ? C13 C43 H43A 109.5 . . ? C13 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C13 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C18 C44 C51 111.7(5) . . ? C18 C44 C53 110.3(4) . . ? C51 C44 C53 109.3(5) . . ? C18 C44 C48 112.1(5) . . ? C51 C44 C48 106.3(5) . . ? C53 C44 C48 106.9(5) . . ? C52 C45 C49 109.1(6) . . ? C52 C45 C48 109.6(5) . . ? C49 C45 C48 109.4(5) . . ? C52 C45 H45A 109.6 . . ? C49 C45 H45A 109.6 . . ? C48 C45 H45A 109.6 . . ? C49 C46 C50 109.6(5) . . ? C49 C46 C53 109.1(5) . . ? C50 C46 C53 110.2(5) . . ? C49 C46 H46A 109.3 . . ? C50 C46 H46A 109.3 . . ? C53 C46 H46A 109.3 . . ? C50 C47 C52 109.0(5) . . ? C50 C47 C51 109.4(5) . . ? C52 C47 C51 109.2(5) . . ? C50 C47 H47A 109.8 . . ? C52 C47 H47A 109.8 . . ? C51 C47 H47A 109.8 . . ? C45 C48 C44 111.7(5) . . ? C45 C48 H48A 109.3 . . ? C44 C48 H48A 109.3 . . ? C45 C48 H48B 109.3 . . ? C44 C48 H48B 109.3 . . ? H48A C48 H48B 107.9 . . ? C46 C49 C45 109.3(5) . . ? C46 C49 H49A 109.8 . . ? C45 C49 H49A 109.8 . . ? C46 C49 H49B 109.8 . . ? C45 C49 H49B 109.8 . . ? H49A C49 H49B 108.3 . . ? C47 C50 C46 109.8(5) . . ? C47 C50 H50A 109.7 . . ? C46 C50 H50A 109.7 . . ? C47 C50 H50B 109.7 . . ? C46 C50 H50B 109.7 . . ? H50A C50 H50B 108.2 . . ? C44 C51 C47 111.8(5) . . ? C44 C51 H51A 109.2 . . ? C47 C51 H51A 109.2 . . ? C44 C51 H51B 109.2 . . ? C47 C51 H51B 109.2 . . ? H51A C51 H51B 107.9 . . ? C45 C52 C47 109.8(5) . . ? C45 C52 H52A 109.7 . . ? C47 C52 H52A 109.7 . . ? C45 C52 H52B 109.7 . . ? C47 C52 H52B 109.7 . . ? H52A C52 H52B 108.2 . . ? C46 C53 C44 110.9(5) . . ? C46 C53 H53A 109.5 . . ? C44 C53 H53A 109.5 . . ? C46 C53 H53B 109.5 . . ? C44 C53 H53B 109.5 . . ? H53A C53 H53B 108.0 . . ? C20 C54 H54A 109.5 . . ? C20 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C20 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O7A Na1 O5A 101.8(7) . . ? O7A Na1 O6A 71.6(6) . . ? O5A Na1 O6A 93.5(11) . . ? O7A Na1 O8 102.6(5) . . ? O5A Na1 O8 81.6(8) . . ? O6A Na1 O8 171.6(8) . . ? O7A Na1 O7 89.5(6) . . ? O5A Na1 O7 168.1(6) . . ? O6A Na1 O7 93.5(9) . . ? O8 Na1 O7 92.5(4) . . ? O7A Na1 O6 20.8(5) . . ? O5A Na1 O6 121.3(5) . . ? O6A Na1 O6 79.4(6) . . ? O8 Na1 O6 97.3(3) . . ? O7 Na1 O6 69.5(4) . . ? O7A Na1 O9 169.8(6) . . ? O5A Na1 O9 70.3(5) . . ? O6A Na1 O9 114.4(6) . . ? O8 Na1 O9 70.4(4) . . ? O7 Na1 O9 98.1(4) . . ? O6 Na1 O9 162.6(4) . . ? O7A Na1 O5 84.1(5) . . ? O5A Na1 O5 85.9(8) . . ? O6A Na1 O5 13.5(6) . . ? O8 Na1 O5 166.8(4) . . ? O7 Na1 O5 98.9(4) . . ? O6 Na1 O5 92.9(3) . . ? O9 Na1 O5 101.2(4) . . ? O7A Na1 O4A 169.5(9) . . ? O5A Na1 O4A 70.5(7) . . ? O6A Na1 O4A 101.2(10) . . ? O8 Na1 O4A 83.6(9) . . ? O7 Na1 O4A 98.8(7) . . ? O6 Na1 O4A 168.3(7) . . ? O9 Na1 O4A 13.2(10) . . ? O5 Na1 O4A 88.1(9) . . ? O7A Na1 O4 84.7(6) . . ? O5A Na1 O4 22.0(5) . . ? O6A Na1 O4 74.8(9) . . ? O8 Na1 O4 98.8(3) . . ? O7 Na1 O4 168.1(4) . . ? O6 Na1 O4 105.4(3) . . ? O9 Na1 O4 89.0(4) . . ? O5 Na1 O4 70.2(3) . . ? O4A Na1 O4 85.9(7) . . ? O7A Na1 O8A 96.2(13) . . ? O5A Na1 O8A 160.7(12) . . ? O6A Na1 O8A 98.8(12) . . ? O8 Na1 O8A 87.7(7) . . ? O7 Na1 O8A 7.5(13) . . ? O6 Na1 O8A 75.9(12) . . ? O9 Na1 O8A 91.1(12) . . ? O5 Na1 O8A 102.9(7) . . ? O4A Na1 O8A 92.5(13) . . ? O4 Na1 O8A 173.0(7) . . ? O7A Na1 O9A 92.9(9) . . ? O5A Na1 O9A 103.3(10) . . ? O6A Na1 O9A 159.3(11) . . ? O8 Na1 O9A 22.3(7) . . ? O7 Na1 O9A 72.2(7) . . ? O6 Na1 O9A 81.5(9) . . ? O9 Na1 O9A 83.1(9) . . ? O5 Na1 O9A 170.7(7) . . ? O4A Na1 O9A 95.8(12) . . ? O4 Na1 O9A 118.4(6) . . ? O8A Na1 O9A 68.6(8) . . ? C56 O4 C55 115.2(11) . . ? C56 O4 Na1 112.8(7) . . ? C55 O4 Na1 123.6(10) . . ? C57 O5 C58 112.1(10) . . ? C57 O5 Na1 110.8(8) . . ? C58 O5 Na1 123.5(9) . . ? O4 C55 H55A 109.5 . . ? O4 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? O4 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? O4 C56 C57 109.2(9) . . ? O4 C56 H56A 109.8 . . ? C57 C56 H56A 109.8 . . ? O4 C56 H56B 109.8 . . ? C57 C56 H56B 109.8 . . ? H56A C56 H56B 108.3 . . ? O5 C57 C56 109.9(10) . . ? O5 C57 H57A 109.7 . . ? C56 C57 H57A 109.7 . . ? O5 C57 H57B 109.7 . . ? C56 C57 H57B 109.7 . . ? H57A C57 H57B 108.2 . . ? O5 C58 H58A 109.5 . . ? O5 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? O5 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C60 O6 C59 111.8(9) . . ? C60 O6 Na1 114.3(6) . . ? C59 O6 Na1 126.9(9) . . ? C62 O7 C61 113.5(11) . . ? C62 O7 Na1 123.7(8) . . ? C61 O7 Na1 116.1(9) . . ? O6 C59 H59A 109.5 . . ? O6 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? O6 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? O6 C60 C61 112.2(10) . . ? O6 C60 H60A 109.2 . . ? C61 C60 H60A 109.2 . . ? O6 C60 H60B 109.2 . . ? C61 C60 H60B 109.2 . . ? H60A C60 H60B 107.9 . . ? O7 C61 C60 110.9(11) . . ? O7 C61 H61A 109.5 . . ? C60 C61 H61A 109.5 . . ? O7 C61 H61B 109.5 . . ? C60 C61 H61B 109.5 . . ? H61A C61 H61B 108.1 . . ? O7 C62 H62A 109.5 . . ? O7 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? O7 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C63 O8 C64 113.8(11) . . ? C63 O8 Na1 120.2(9) . . ? C64 O8 Na1 110.5(8) . . ? C65 O9 C66 112.2(12) . . ? C65 O9 Na1 112.5(9) . . ? C66 O9 Na1 117.6(9) . . ? O8 C63 H63A 109.5 . . ? O8 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? O8 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? O8 C64 C65 107.5(11) . . ? O8 C64 H64A 110.2 . . ? C65 C64 H64A 110.2 . . ? O8 C64 H64B 110.2 . . ? C65 C64 H64B 110.2 . . ? H64A C64 H64B 108.5 . . ? O9 C65 C64 103.7(12) . . ? O9 C65 H65A 111.0 . . ? C64 C65 H65A 111.0 . . ? O9 C65 H65B 111.0 . . ? C64 C65 H65B 111.0 . . ? H65A C65 H65B 109.0 . . ? O9 C66 H66A 109.5 . . ? O9 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? O9 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C56A O4A C55A 117(2) . . ? C56A O4A Na1 110.8(17) . . ? C55A O4A Na1 122(3) . . ? C58A O5A C57A 113(2) . . ? C58A O5A Na1 129(2) . . ? C57A O5A Na1 117.8(13) . . ? O4A C55A H55D 109.5 . . ? O4A C55A H55E 109.5 . . ? H55D C55A H55E 109.5 . . ? O4A C55A H55F 109.5 . . ? H55D C55A H55F 109.5 . . ? H55E C55A H55F 109.5 . . ? O4A C56A C57A 111(2) . . ? O4A C56A H56C 109.5 . . ? C57A C56A H56C 109.5 . . ? O4A C56A H56D 109.5 . . ? C57A C56A H56D 109.5 . . ? H56C C56A H56D 108.1 . . ? O5A C57A C56A 111.9(18) . . ? O5A C57A H57C 109.2 . . ? C56A C57A H57C 109.2 . . ? O5A C57A H57D 109.2 . . ? C56A C57A H57D 109.2 . . ? H57C C57A H57D 107.9 . . ? O5A C58A H58D 109.5 . . ? O5A C58A H58E 109.5 . . ? H58D C58A H58E 109.5 . . ? O5A C58A H58F 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? C60A O6A C59A 113(2) . . ? C60A O6A Na1 110.1(18) . . ? C59A O6A Na1 124(2) . . ? C62A O7A C61A 113.0(18) . . ? C62A O7A Na1 123.4(19) . . ? C61A O7A Na1 115.5(13) . . ? O6A C59A H59D 109.5 . . ? O6A C59A H59E 109.5 . . ? H59D C59A H59E 109.5 . . ? O6A C59A H59F 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? O6A C60A C61A 109.5(18) . . ? O6A C60A Na1 44.6(14) . . ? C61A C60A Na1 78.7(11) . . ? O6A C60A H60C 109.8 . . ? C61A C60A H60C 109.8 . . ? Na1 C60A H60C 153.0 . . ? O6A C60A H60D 109.8 . . ? C61A C60A H60D 109.8 . . ? Na1 C60A H60D 91.8 . . ? H60C C60A H60D 108.2 . . ? O7A C61A C60A 109.1(17) . . ? O7A C61A H61C 109.9 . . ? C60A C61A H61C 109.9 . . ? O7A C61A H61D 109.9 . . ? C60A C61A H61D 109.9 . . ? H61C C61A H61D 108.3 . . ? O7A C62A H62D 109.5 . . ? O7A C62A H62E 109.5 . . ? H62D C62A H62E 109.5 . . ? O7A C62A H62F 109.5 . . ? H62D C62A H62F 109.5 . . ? H62E C62A H62F 109.5 . . ? C64A O8A C63A 114(2) . . ? C64A O8A Na1 113(2) . . ? C63A O8A Na1 117(3) . . ? C65A O9A C66A 116(2) . . ? C65A O9A Na1 116.0(16) . . ? C66A O9A Na1 119(3) . . ? O8A C63A H63D 109.5 . . ? O8A C63A H63E 109.5 . . ? H63D C63A H63E 109.5 . . ? O8A C63A H63F 109.5 . . ? H63D C63A H63F 109.5 . . ? H63E C63A H63F 109.5 . . ? O8A C64A C65A 110(2) . . ? O8A C64A H64C 109.7 . . ? C65A C64A H64C 109.7 . . ? O8A C64A H64D 109.7 . . ? C65A C64A H64D 109.7 . . ? H64C C64A H64D 108.2 . . ? O9A C65A C64A 110(2) . . ? O9A C65A H65C 109.7 . . ? C64A C65A H65C 109.7 . . ? O9A C65A H65D 109.7 . . ? C64A C65A H65D 109.7 . . ? H65C C65A H65D 108.2 . . ? O9A C66A H66D 109.5 . . ? O9A C66A H66E 109.5 . . ? H66D C66A H66E 109.5 . . ? O9A C66A H66F 109.5 . . ? H66D C66A H66F 109.5 . . ? H66E C66A H66F 109.5 . . ? C101 O100 C104 95.5(19) . . ? O100 C101 C102 104(2) . . ? O100 C101 H10A 110.8 . . ? C102 C101 H10A 110.9 . . ? O100 C101 H10B 110.9 . . ? C102 C101 H10B 110.9 . . ? H10A C101 H10B 108.9 . . ? C103 C102 C101 103.8(11) . . ? C103 C102 H10C 111.0 . . ? C101 C102 H10C 111.0 . . ? C103 C102 H10D 111.0 . . ? C101 C102 H10D 111.0 . . ? H10C C102 H10D 109.0 . . ? C102 C103 C104 101.1(12) . . ? C102 C103 H10E 111.6 . . ? C104 C103 H10E 111.6 . . ? C102 C103 H10F 111.6 . . ? C104 C103 H10F 111.6 . . ? H10E C103 H10F 109.4 . . ? O100 C104 C103 102(2) . . ? O100 C104 H10G 111.5 . . ? C103 C104 H10G 111.5 . . ? O100 C104 H10H 111.5 . . ? C103 C104 H10H 111.5 . . ? H10G C104 H10H 109.3 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 U1 Te1 U1 79.99(9) . . . 2_655 ? O1 U1 Te1 U1 -129.11(10) . . . 2_655 ? O3 U1 Te1 U1 162.0(4) . . . 2_655 ? N1 U1 Te1 U1 156.70(9) . . . 2_655 ? Te1 U1 Te1 U1 -16.362(16) 2_655 . . 2_655 ? O2 U1 O1 C3 15.0(8) . . . . ? O3 U1 O1 C3 84.3(6) . . . . ? N1 U1 O1 C3 8.6(6) . . . . ? Te1 U1 O1 C3 -173.6(6) 2_655 . . . ? Te1 U1 O1 C3 -82.7(6) . . . . ? O1 U1 O2 C10 11.9(7) . . . . ? O3 U1 O2 C10 -58.5(5) . . . . ? N1 U1 O2 C10 18.3(5) . . . . ? Te1 U1 O2 C10 -160.1(5) 2_655 . . . ? Te1 U1 O2 C10 107.5(5) . . . . ? O2 U1 O3 C17 135.0(4) . . . . ? O1 U1 O3 C17 -17.6(4) . . . . ? N1 U1 O3 C17 56.9(4) . . . . ? Te1 U1 O3 C17 -130.3(4) 2_655 . . . ? Te1 U1 O3 C17 51.4(7) . . . . ? O2 U1 N1 C1 144.0(3) . . . . ? O1 U1 N1 C1 -39.2(3) . . . . ? O3 U1 N1 C1 -130.5(3) . . . . ? Te1 U1 N1 C1 48.2(3) . . . . ? O2 U1 N1 C15 -90.6(3) . . . . ? O1 U1 N1 C15 86.2(3) . . . . ? O3 U1 N1 C15 -5.1(3) . . . . ? Te1 U1 N1 C15 173.6(3) . . . . ? O2 U1 N1 C8 31.3(3) . . . . ? O1 U1 N1 C8 -152.0(3) . . . . ? O3 U1 N1 C8 116.8(3) . . . . ? Te1 U1 N1 C8 -64.5(3) . . . . ? C15 N1 C1 C2 -56.3(6) . . . . ? C8 N1 C1 C2 -175.6(5) . . . . ? U1 N1 C1 C2 70.8(5) . . . . ? N1 C1 C2 C7 129.0(6) . . . . ? N1 C1 C2 C3 -56.5(7) . . . . ? U1 O1 C3 C2 5.9(9) . . . . ? U1 O1 C3 C4 -172.8(4) . . . . ? C7 C2 C3 O1 -175.3(5) . . . . ? C1 C2 C3 O1 10.2(8) . . . . ? C7 C2 C3 C4 3.3(8) . . . . ? C1 C2 C3 C4 -171.1(5) . . . . ? O1 C3 C4 C5 174.7(5) . . . . ? C2 C3 C4 C5 -3.9(8) . . . . ? O1 C3 C4 C22 -3.0(8) . . . . ? C2 C3 C4 C22 178.4(5) . . . . ? C3 C4 C5 C6 1.7(9) . . . . ? C22 C4 C5 C6 179.4(6) . . . . ? C4 C5 C6 C7 1.3(11) . . . . ? C4 C5 C6 C32 -179.0(7) . . . . ? C5 C6 C7 C2 -2.1(11) . . . . ? C32 C6 C7 C2 178.2(7) . . . . ? C3 C2 C7 C6 -0.2(10) . . . . ? C1 C2 C7 C6 174.3(6) . . . . ? C1 N1 C8 C9 175.3(4) . . . . ? C15 N1 C8 C9 54.7(6) . . . . ? U1 N1 C8 C9 -70.0(5) . . . . ? N1 C8 C9 C14 -124.8(6) . . . . ? N1 C8 C9 C10 60.3(7) . . . . ? U1 O2 C10 C11 145.0(5) . . . . ? U1 O2 C10 C9 -36.4(8) . . . . ? C14 C9 C10 O2 -177.3(5) . . . . ? C8 C9 C10 O2 -2.5(7) . . . . ? C14 C9 C10 C11 1.3(8) . . . . ? C8 C9 C10 C11 176.1(5) . . . . ? O2 C10 C11 C12 175.5(5) . . . . ? C9 C10 C11 C12 -3.1(8) . . . . ? O2 C10 C11 C33 -5.3(8) . . . . ? C9 C10 C11 C33 176.1(5) . . . . ? C10 C11 C12 C13 1.7(9) . . . . ? C33 C11 C12 C13 -177.5(6) . . . . ? C11 C12 C13 C14 1.6(10) . . . . ? C11 C12 C13 C43 -177.2(7) . . . . ? C10 C9 C14 C13 2.2(9) . . . . ? C8 C9 C14 C13 -172.7(6) . . . . ? C12 C13 C14 C9 -3.5(10) . . . . ? C43 C13 C14 C9 175.2(7) . . . . ? C1 N1 C15 C16 80.8(6) . . . . ? C8 N1 C15 C16 -162.6(5) . . . . ? U1 N1 C15 C16 -42.6(6) . . . . ? N1 C15 C16 C21 -120.6(6) . . . . ? N1 C15 C16 C17 65.1(7) . . . . ? U1 O3 C17 C16 -57.2(6) . . . . ? U1 O3 C17 C18 123.6(5) . . . . ? C21 C16 C17 O3 171.3(5) . . . . ? C15 C16 C17 O3 -14.5(7) . . . . ? C21 C16 C17 C18 -9.5(8) . . . . ? C15 C16 C17 C18 164.7(5) . . . . ? O3 C17 C18 C19 -171.8(5) . . . . ? C16 C17 C18 C19 9.0(8) . . . . ? O3 C17 C18 C44 7.4(8) . . . . ? C16 C17 C18 C44 -171.8(5) . . . . ? C17 C18 C19 C20 -3.4(8) . . . . ? C44 C18 C19 C20 177.4(5) . . . . ? C18 C19 C20 C21 -2.2(9) . . . . ? C18 C19 C20 C54 177.3(6) . . . . ? C17 C16 C21 C20 3.8(9) . . . . ? C15 C16 C21 C20 -170.2(5) . . . . ? C19 C20 C21 C16 2.1(9) . . . . ? C54 C20 C21 C16 -177.5(6) . . . . ? C5 C4 C22 C31 -108.9(6) . . . . ? C3 C4 C22 C31 68.7(6) . . . . ? C5 C4 C22 C26 10.7(7) . . . . ? C3 C4 C22 C26 -171.7(5) . . . . ? C5 C4 C22 C29 129.5(6) . . . . ? C3 C4 C22 C29 -52.8(7) . . . . ? C30 C23 C26 C22 -60.2(7) . . . . ? C27 C23 C26 C22 59.8(6) . . . . ? C4 C22 C26 C23 -179.3(5) . . . . ? C31 C22 C26 C23 -58.8(6) . . . . ? C29 C22 C26 C23 59.2(6) . . . . ? C28 C24 C27 C23 -60.0(7) . . . . ? C31 C24 C27 C23 60.1(7) . . . . ? C30 C23 C27 C24 60.8(7) . . . . ? C26 C23 C27 C24 -59.4(7) . . . . ? C30 C25 C28 C24 -58.5(7) . . . . ? C29 C25 C28 C24 61.2(7) . . . . ? C27 C24 C28 C25 58.7(7) . . . . ? C31 C24 C28 C25 -62.2(7) . . . . ? C28 C25 C29 C22 -57.8(7) . . . . ? C30 C25 C29 C22 63.5(7) . . . . ? C4 C22 C29 C25 177.0(5) . . . . ? C31 C22 C29 C25 55.6(7) . . . . ? C26 C22 C29 C25 -60.9(7) . . . . ? C28 C25 C30 C23 58.8(8) . . . . ? C29 C25 C30 C23 -61.8(8) . . . . ? C27 C23 C30 C25 -59.4(7) . . . . ? C26 C23 C30 C25 60.4(8) . . . . ? C27 C24 C31 C22 -60.3(7) . . . . ? C28 C24 C31 C22 60.1(7) . . . . ? C4 C22 C31 C24 -179.5(5) . . . . ? C26 C22 C31 C24 58.5(6) . . . . ? C29 C22 C31 C24 -57.2(6) . . . . ? C10 C11 C33 C40 53.2(7) . . . . ? C12 C11 C33 C40 -127.7(6) . . . . ? C10 C11 C33 C37 174.0(5) . . . . ? C12 C11 C33 C37 -6.8(7) . . . . ? C10 C11 C33 C42 -67.9(7) . . . . ? C12 C11 C33 C42 111.2(6) . . . . ? C41 C34 C37 C33 59.3(7) . . . . ? C38 C34 C37 C33 -62.0(6) . . . . ? C11 C33 C37 C34 178.1(5) . . . . ? C40 C33 C37 C34 -57.3(6) . . . . ? C42 C33 C37 C34 59.1(6) . . . . ? C41 C34 C38 C35 -59.7(6) . . . . ? C37 C34 C38 C35 61.6(6) . . . . ? C39 C35 C38 C34 58.6(6) . . . . ? C42 C35 C38 C34 -61.6(6) . . . . ? C42 C35 C39 C36 61.6(6) . . . . ? C38 C35 C39 C36 -58.7(6) . . . . ? C41 C36 C39 C35 59.5(6) . . . . ? C40 C36 C39 C35 -61.0(6) . . . . ? C39 C36 C40 C33 59.3(6) . . . . ? C41 C36 C40 C33 -61.6(6) . . . . ? C11 C33 C40 C36 -178.3(5) . . . . ? C37 C33 C40 C36 58.5(6) . . . . ? C42 C33 C40 C36 -57.1(6) . . . . ? C38 C34 C41 C36 60.7(6) . . . . ? C37 C34 C41 C36 -59.4(7) . . . . ? C39 C36 C41 C34 -60.2(6) . . . . ? C40 C36 C41 C34 60.3(7) . . . . ? C39 C35 C42 C33 -60.4(6) . . . . ? C38 C35 C42 C33 60.4(6) . . . . ? C11 C33 C42 C35 -178.3(5) . . . . ? C40 C33 C42 C35 57.6(6) . . . . ? C37 C33 C42 C35 -57.8(6) . . . . ? C19 C18 C44 C51 112.6(6) . . . . ? C17 C18 C44 C51 -66.6(7) . . . . ? C19 C18 C44 C53 -125.6(6) . . . . ? C17 C18 C44 C53 55.2(7) . . . . ? C19 C18 C44 C48 -6.6(7) . . . . ? C17 C18 C44 C48 174.2(5) . . . . ? C52 C45 C48 C44 -60.3(7) . . . . ? C49 C45 C48 C44 59.3(7) . . . . ? C18 C44 C48 C45 -179.0(5) . . . . ? C51 C44 C48 C45 58.7(6) . . . . ? C53 C44 C48 C45 -58.0(6) . . . . ? C50 C46 C49 C45 -59.8(7) . . . . ? C53 C46 C49 C45 60.9(7) . . . . ? C52 C45 C49 C46 60.3(7) . . . . ? C48 C45 C49 C46 -59.5(7) . . . . ? C52 C47 C50 C46 -59.6(7) . . . . ? C51 C47 C50 C46 59.7(7) . . . . ? C49 C46 C50 C47 59.9(6) . . . . ? C53 C46 C50 C47 -60.2(6) . . . . ? C18 C44 C51 C47 178.5(5) . . . . ? C53 C44 C51 C47 56.1(6) . . . . ? C48 C44 C51 C47 -58.9(6) . . . . ? C50 C47 C51 C44 -58.7(7) . . . . ? C52 C47 C51 C44 60.5(6) . . . . ? C49 C45 C52 C47 -60.7(7) . . . . ? C48 C45 C52 C47 59.0(7) . . . . ? C50 C47 C52 C45 60.5(7) . . . . ? C51 C47 C52 C45 -58.9(7) . . . . ? C49 C46 C53 C44 -62.1(6) . . . . ? C50 C46 C53 C44 58.3(6) . . . . ? C18 C44 C53 C46 -178.8(5) . . . . ? C51 C44 C53 C46 -55.6(6) . . . . ? C48 C44 C53 C46 59.1(6) . . . . ? O7A Na1 O4 C56 -96.2(9) . . . . ? O5A Na1 O4 C56 123(2) . . . . ? O6A Na1 O4 C56 -23.9(10) . . . . ? O8 Na1 O4 C56 161.8(8) . . . . ? O7 Na1 O4 C56 -35(2) . . . . ? O6 Na1 O4 C56 -98.0(8) . . . . ? O9 Na1 O4 C56 91.8(9) . . . . ? O5 Na1 O4 C56 -10.5(8) . . . . ? O4A Na1 O4 C56 78.9(12) . . . . ? O9A Na1 O4 C56 173.4(12) . . . . ? O7A Na1 O4 C55 117.4(11) . . . . ? O5A Na1 O4 C55 -23.5(18) . . . . ? O6A Na1 O4 C55 -170.3(12) . . . . ? O8 Na1 O4 C55 15.4(11) . . . . ? O7 Na1 O4 C55 178.6(17) . . . . ? O6 Na1 O4 C55 115.5(11) . . . . ? O9 Na1 O4 C55 -54.6(11) . . . . ? O5 Na1 O4 C55 -157.0(11) . . . . ? O4A Na1 O4 C55 -67.5(14) . . . . ? O9A Na1 O4 C55 26.9(15) . . . . ? O7A Na1 O5 C57 65.7(10) . . . . ? O5A Na1 O5 C57 -36.6(9) . . . . ? O6A Na1 O5 C57 87(4) . . . . ? O8 Na1 O5 C57 -55.9(18) . . . . ? O7 Na1 O5 C57 154.3(8) . . . . ? O6 Na1 O5 C57 84.6(8) . . . . ? O9 Na1 O5 C57 -105.5(8) . . . . ? O4A Na1 O5 C57 -107.1(10) . . . . ? O4 Na1 O5 C57 -20.8(8) . . . . ? O8A Na1 O5 C57 160.7(14) . . . . ? O7A Na1 O5 C58 -71.5(11) . . . . ? O5A Na1 O5 C58 -173.8(10) . . . . ? O6A Na1 O5 C58 -50(4) . . . . ? O8 Na1 O5 C58 166.9(13) . . . . ? O7 Na1 O5 C58 17.1(10) . . . . ? O6 Na1 O5 C58 -52.7(9) . . . . ? O9 Na1 O5 C58 117.2(9) . . . . ? O4A Na1 O5 C58 115.7(11) . . . . ? O4 Na1 O5 C58 -158.0(10) . . . . ? O8A Na1 O5 C58 23.5(15) . . . . ? O9A Na1 O5 C58 0(5) . . . . ? C55 O4 C56 C57 -172.1(12) . . . . ? Na1 O4 C56 C57 38.5(12) . . . . ? C58 O5 C57 C56 -168.9(11) . . . . ? Na1 O5 C57 C56 48.7(11) . . . . ? O4 C56 C57 O5 -59.1(13) . . . . ? O7A Na1 O6 C60 146.3(19) . . . . ? O5A Na1 O6 C60 168.3(12) . . . . ? O6A Na1 O6 C60 80.7(12) . . . . ? O8 Na1 O6 C60 -107.1(9) . . . . ? O7 Na1 O6 C60 -17.1(9) . . . . ? O9 Na1 O6 C60 -63.5(15) . . . . ? O5 Na1 O6 C60 81.3(9) . . . . ? O4A Na1 O6 C60 -13(5) . . . . ? O4 Na1 O6 C60 151.6(8) . . . . ? O8A Na1 O6 C60 -21.3(11) . . . . ? O9A Na1 O6 C60 -91.2(10) . . . . ? O7A Na1 O6 C59 -1.7(14) . . . . ? O5A Na1 O6 C59 20.3(13) . . . . ? O6A Na1 O6 C59 -67.3(12) . . . . ? O8 Na1 O6 C59 104.9(10) . . . . ? O7 Na1 O6 C59 -165.1(10) . . . . ? O9 Na1 O6 C59 148.5(12) . . . . ? O5 Na1 O6 C59 -66.7(10) . . . . ? O4A Na1 O6 C59 -161(4) . . . . ? O4 Na1 O6 C59 3.6(10) . . . . ? O8A Na1 O6 C59 -169.3(12) . . . . ? O9A Na1 O6 C59 120.8(11) . . . . ? O7A Na1 O7 C62 -163.6(11) . . . . ? O5A Na1 O7 C62 -1(4) . . . . ? O6A Na1 O7 C62 124.9(12) . . . . ? O8 Na1 O7 C62 -61.0(11) . . . . ? O6 Na1 O7 C62 -157.8(11) . . . . ? O9 Na1 O7 C62 9.6(11) . . . . ? O5 Na1 O7 C62 112.4(11) . . . . ? O4A Na1 O7 C62 23.0(14) . . . . ? O4 Na1 O7 C62 135.7(17) . . . . ? O8A Na1 O7 C62 -11(7) . . . . ? O9A Na1 O7 C62 -70.4(13) . . . . ? O7A Na1 O7 C61 -14.1(10) . . . . ? O5A Na1 O7 C61 148(4) . . . . ? O6A Na1 O7 C61 -85.6(10) . . . . ? O8 Na1 O7 C61 88.5(10) . . . . ? O6 Na1 O7 C61 -8.3(9) . . . . ? O9 Na1 O7 C61 159.1(9) . . . . ? O5 Na1 O7 C61 -98.1(10) . . . . ? O4A Na1 O7 C61 172.4(13) . . . . ? O4 Na1 O7 C61 -75(2) . . . . ? O8A Na1 O7 C61 139(8) . . . . ? O9A Na1 O7 C61 79.1(12) . . . . ? C59 O6 C60 C61 -167.2(12) . . . . ? Na1 O6 C60 C61 40.0(13) . . . . ? C62 O7 C61 C60 -176.3(12) . . . . ? Na1 O7 C61 C60 31.2(14) . . . . ? O6 C60 C61 O7 -46.7(16) . . . . ? O7A Na1 O8 C63 37.7(11) . . . . ? O5A Na1 O8 C63 138.0(10) . . . . ? O7 Na1 O8 C63 -52.4(9) . . . . ? O6 Na1 O8 C63 17.3(9) . . . . ? O9 Na1 O8 C63 -150.1(10) . . . . ? O5 Na1 O8 C63 157.4(14) . . . . ? O4A Na1 O8 C63 -150.9(11) . . . . ? O4 Na1 O8 C63 124.2(9) . . . . ? O8A Na1 O8 C63 -58.1(15) . . . . ? O9A Na1 O8 C63 -28.2(18) . . . . ? O7A Na1 O8 C64 173.5(10) . . . . ? O5A Na1 O8 C64 -86.3(10) . . . . ? O7 Na1 O8 C64 83.4(9) . . . . ? O6 Na1 O8 C64 153.1(9) . . . . ? O9 Na1 O8 C64 -14.3(9) . . . . ? O5 Na1 O8 C64 -66.8(18) . . . . ? O4A Na1 O8 C64 -15.2(11) . . . . ? O4 Na1 O8 C64 -100.0(9) . . . . ? O8A Na1 O8 C64 77.6(14) . . . . ? O9A Na1 O8 C64 108(2) . . . . ? O7A Na1 O9 C65 25(4) . . . . ? O5A Na1 O9 C65 65.0(14) . . . . ? O6A Na1 O9 C65 149.7(15) . . . . ? O8 Na1 O9 C65 -22.8(11) . . . . ? O7 Na1 O9 C65 -112.6(12) . . . . ? O6 Na1 O9 C65 -69.4(17) . . . . ? O5 Na1 O9 C65 146.5(11) . . . . ? O4A Na1 O9 C65 154(4) . . . . ? O4 Na1 O9 C65 76.9(11) . . . . ? O8A Na1 O9 C65 -110.1(13) . . . . ? O9A Na1 O9 C65 -41.8(12) . . . . ? O7A Na1 O9 C66 -107(3) . . . . ? O5A Na1 O9 C66 -67.6(11) . . . . ? O6A Na1 O9 C66 17.1(14) . . . . ? O8 Na1 O9 C66 -155.5(10) . . . . ? O7 Na1 O9 C66 114.7(9) . . . . ? O6 Na1 O9 C66 157.9(10) . . . . ? O5 Na1 O9 C66 13.9(10) . . . . ? O4A Na1 O9 C66 21(3) . . . . ? O4 Na1 O9 C66 -55.7(9) . . . . ? O8A Na1 O9 C66 117.3(12) . . . . ? O9A Na1 O9 C66 -174.5(11) . . . . ? C63 O8 C64 C65 -175.3(13) . . . . ? Na1 O8 C64 C65 45.9(13) . . . . ? C66 O9 C65 C64 -172.3(11) . . . . ? Na1 O9 C65 C64 52.5(14) . . . . ? O8 C64 C65 O9 -65.6(16) . . . . ? O7A Na1 O4A C56A 18(7) . . . . ? O5A Na1 O4A C56A -26(2) . . . . ? O6A Na1 O4A C56A 64(2) . . . . ? O8 Na1 O4A C56A -109(2) . . . . ? O7 Na1 O4A C56A 159(2) . . . . ? O6 Na1 O4A C56A 156(3) . . . . ? O9 Na1 O4A C56A -113(5) . . . . ? O5 Na1 O4A C56A 60(2) . . . . ? O4 Na1 O4A C56A -10(2) . . . . ? O8A Na1 O4A C56A 163(2) . . . . ? O9A Na1 O4A C56A -128(2) . . . . ? O7A Na1 O4A C55A 163(4) . . . . ? O5A Na1 O4A C55A 120(3) . . . . ? O6A Na1 O4A C55A -151(2) . . . . ? O8 Na1 O4A C55A 36(2) . . . . ? O7 Na1 O4A C55A -55(2) . . . . ? O6 Na1 O4A C55A -59(6) . . . . ? O9 Na1 O4A C55A 33(3) . . . . ? O5 Na1 O4A C55A -154(2) . . . . ? O4 Na1 O4A C55A 136(2) . . . . ? O8A Na1 O4A C55A -51(3) . . . . ? O9A Na1 O4A C55A 18(2) . . . . ? O7A Na1 O5A C58A 1(4) . . . . ? O6A Na1 O5A C58A 73(4) . . . . ? O8 Na1 O5A C58A -100(4) . . . . ? O7 Na1 O5A C58A -161(3) . . . . ? O6 Na1 O5A C58A -7(4) . . . . ? O9 Na1 O5A C58A -172(4) . . . . ? O5 Na1 O5A C58A 84(4) . . . . ? O4A Na1 O5A C58A 173(4) . . . . ? O4 Na1 O5A C58A 41(3) . . . . ? O8A Na1 O5A C58A -157(4) . . . . ? O9A Na1 O5A C58A -95(4) . . . . ? O7A Na1 O5A C57A -171(2) . . . . ? O6A Na1 O5A C57A -99(3) . . . . ? O8 Na1 O5A C57A 88(3) . . . . ? O7 Na1 O5A C57A 27(6) . . . . ? O6 Na1 O5A C57A -178(2) . . . . ? O9 Na1 O5A C57A 16(2) . . . . ? O5 Na1 O5A C57A -87(3) . . . . ? O4A Na1 O5A C57A 2(3) . . . . ? O4 Na1 O5A C57A -131(4) . . . . ? O8A Na1 O5A C57A 31(5) . . . . ? O9A Na1 O5A C57A 94(3) . . . . ? C55A O4A C56A C57A -102(4) . . . . ? Na1 O4A C56A C57A 46(3) . . . . ? C58A O5A C57A C56A -152(4) . . . . ? Na1 O5A C57A C56A 21(4) . . . . ? O4A C56A C57A O5A -45(4) . . . . ? O7A Na1 O6A C60A 23.9(19) . . . . ? O5A Na1 O6A C60A -77(2) . . . . ? O7 Na1 O6A C60A 112(2) . . . . ? O6 Na1 O6A C60A 44(2) . . . . ? O9 Na1 O6A C60A -147.2(18) . . . . ? O5 Na1 O6A C60A -134(6) . . . . ? O4A Na1 O6A C60A -148(2) . . . . ? O4 Na1 O6A C60A -65(2) . . . . ? O8A Na1 O6A C60A 118(2) . . . . ? O9A Na1 O6A C60A 67(4) . . . . ? O7A Na1 O6A C59A 162(3) . . . . ? O5A Na1 O6A C59A 61(3) . . . . ? O7 Na1 O6A C59A -109(3) . . . . ? O6 Na1 O6A C59A -178(3) . . . . ? O9 Na1 O6A C59A -9(3) . . . . ? O5 Na1 O6A C59A 5(3) . . . . ? O4A Na1 O6A C59A -10(3) . . . . ? O4 Na1 O6A C59A 73(3) . . . . ? O8A Na1 O6A C59A -104(3) . . . . ? O9A Na1 O6A C59A -155(3) . . . . ? O5A Na1 O7A C62A -119(2) . . . . ? O6A Na1 O7A C62A 152(2) . . . . ? O8 Na1 O7A C62A -35(2) . . . . ? O7 Na1 O7A C62A 58(2) . . . . ? O6 Na1 O7A C62A 42.3(18) . . . . ? O9 Na1 O7A C62A -81(4) . . . . ? O5 Na1 O7A C62A 157(2) . . . . ? O4A Na1 O7A C62A -160(5) . . . . ? O4 Na1 O7A C62A -133(2) . . . . ? O8A Na1 O7A C62A 54(2) . . . . ? O9A Na1 O7A C62A -14(2) . . . . ? O5A Na1 O7A C61A 95(2) . . . . ? O6A Na1 O7A C61A 5.3(19) . . . . ? O8 Na1 O7A C61A 179.0(17) . . . . ? O7 Na1 O7A C61A -88.5(18) . . . . ? O6 Na1 O7A C61A -104(3) . . . . ? O9 Na1 O7A C61A 133(3) . . . . ? O5 Na1 O7A C61A 10.5(18) . . . . ? O4A Na1 O7A C61A 53(6) . . . . ? O4 Na1 O7A C61A 81.1(18) . . . . ? O8A Na1 O7A C61A -91.9(19) . . . . ? O9A Na1 O7A C61A -160.7(19) . . . . ? C59A O6A C60A C61A 168(3) . . . . ? Na1 O6A C60A C61A -49(3) . . . . ? C59A O6A C60A Na1 -143(4) . . . . ? O7A Na1 C60A O6A -149(3) . . . . ? O5A Na1 C60A O6A 103(2) . . . . ? O8 Na1 C60A O6A 174(2) . . . . ? O7 Na1 C60A O6A -71(2) . . . . ? O6 Na1 C60A O6A -130(2) . . . . ? O9 Na1 C60A O6A 44(2) . . . . ? O5 Na1 C60A O6A 17(2) . . . . ? O4A Na1 C60A O6A 38(3) . . . . ? O4 Na1 C60A O6A 106(2) . . . . ? O8A Na1 C60A O6A -68(2) . . . . ? O9A Na1 C60A O6A -148(2) . . . . ? O7A Na1 C60A C61A -16.0(14) . . . . ? O5A Na1 C60A C61A -123.7(16) . . . . ? O6A Na1 C60A C61A 133(3) . . . . ? O8 Na1 C60A C61A -53(2) . . . . ? O7 Na1 C60A C61A 62.3(16) . . . . ? O6 Na1 C60A C61A 3.8(14) . . . . ? O9 Na1 C60A C61A 177.1(13) . . . . ? O5 Na1 C60A C61A 150(2) . . . . ? O4A Na1 C60A C61A 171.1(15) . . . . ? O4 Na1 C60A C61A -120.7(16) . . . . ? O8A Na1 C60A C61A 65.0(18) . . . . ? O9A Na1 C60A C61A -15(2) . . . . ? C62A O7A C61A C60A 178(2) . . . . ? Na1 O7A C61A C60A -32(3) . . . . ? O6A C60A C61A O7A 54(3) . . . . ? Na1 C60A C61A O7A 21.2(19) . . . . ? O7A Na1 O8A C64A -72(3) . . . . ? O5A Na1 O8A C64A 87(5) . . . . ? O6A Na1 O8A C64A -144(3) . . . . ? O8 Na1 O8A C64A 30(3) . . . . ? O7 Na1 O8A C64A -99(9) . . . . ? O6 Na1 O8A C64A -68(3) . . . . ? O9 Na1 O8A C64A 101(3) . . . . ? O5 Na1 O8A C64A -158(3) . . . . ? O4A Na1 O8A C64A 114(3) . . . . ? O9A Na1 O8A C64A 19(3) . . . . ? O7A Na1 O8A C63A 64(3) . . . . ? O5A Na1 O8A C63A -138(3) . . . . ? O6A Na1 O8A C63A -9(3) . . . . ? O8 Na1 O8A C63A 166(3) . . . . ? O7 Na1 O8A C63A 36(6) . . . . ? O6 Na1 O8A C63A 68(3) . . . . ? O9 Na1 O8A C63A -124(3) . . . . ? O5 Na1 O8A C63A -22(3) . . . . ? O4A Na1 O8A C63A -111(3) . . . . ? O9A Na1 O8A C63A 154(3) . . . . ? O7A Na1 O9A C65A 106(3) . . . . ? O5A Na1 O9A C65A -151(2) . . . . ? O6A Na1 O9A C65A 66(4) . . . . ? O8 Na1 O9A C65A -137(4) . . . . ? O7 Na1 O9A C65A 18(2) . . . . ? O6 Na1 O9A C65A 89(3) . . . . ? O9 Na1 O9A C65A -83(3) . . . . ? O4A Na1 O9A C65A -80(3) . . . . ? O4 Na1 O9A C65A -168(2) . . . . ? O8A Na1 O9A C65A 11(3) . . . . ? O7A Na1 O9A C66A -109(3) . . . . ? O5A Na1 O9A C66A -6(3) . . . . ? O6A Na1 O9A C66A -150(3) . . . . ? O8 Na1 O9A C66A 8(2) . . . . ? O7 Na1 O9A C66A 162(3) . . . . ? O6 Na1 O9A C66A -127(3) . . . . ? O9 Na1 O9A C66A 61(3) . . . . ? O4A Na1 O9A C66A 65(3) . . . . ? O4 Na1 O9A C66A -24(3) . . . . ? O8A Na1 O9A C66A 155(3) . . . . ? C63A O8A C64A C65A 179(3) . . . . ? Na1 O8A C64A C65A -44(4) . . . . ? C66A O9A C65A C64A 178(4) . . . . ? Na1 O9A C65A C64A -37(4) . . . . ? O8A C64A C65A O9A 53(4) . . . . ? C104 O100 C101 C102 -52(4) . . . . ? O100 C101 C102 C103 29(3) . . . . ? C101 C102 C103 C104 6(3) . . . . ? C101 O100 C104 C103 55(3) . . . . ? C102 C103 C104 O100 -38(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.019 _refine_diff_density_min -1.098 _refine_diff_density_rms 0.141 #===END OF DATA FOR 11 # 4.8 RESULTS FOR 12 data_opl1020 _database_code_depnum_ccdc_archive 'CCDC 817554' #TrackingRef '- Lam_Meyer_Chalcogenides_Chem_Sci_combined.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C113 H137 N3 O9 U2, 2.5(C4 H10 O2)' _chemical_formula_sum 'C123 H162 N3 O14 U2' _chemical_formula_weight 2382.62 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' N N 0.0061 0.0033 '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 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.1722(16) _cell_length_b 16.9264(12) _cell_length_c 21.8980(16) _cell_angle_alpha 99.027(6) _cell_angle_beta 100.160(7) _cell_angle_gamma 96.211(8) _cell_volume 5413.0(8) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 253 _cell_measurement_theta_min 6.00 _cell_measurement_theta_max 20.00 _exptl_crystal_description prism _exptl_crystal_colour 'orange brown' _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.462 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2434 _exptl_absorpt_coefficient_mu 3.053 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.474 _exptl_absorpt_correction_T_max 0.614 _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2002' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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-Nonius KappaCCD' _diffrn_measurement_method ; \f- and \w-rotations with 1.50 \% and 30 sec per frame ; _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 78618 _diffrn_reflns_av_R_equivalents 0.1035 _diffrn_reflns_av_sigmaI/netI 0.1054 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.14 _diffrn_reflns_theta_max 27.10 _reflns_number_total 23840 _reflns_number_gt 15343 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+21.7538P] 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 23840 _refine_ls_number_parameters 1482 _refine_ls_number_restraints 429 _refine_ls_R_factor_all 0.1064 _refine_ls_R_factor_gt 0.0522 _refine_ls_wR_factor_ref 0.1188 _refine_ls_wR_factor_gt 0.1000 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.015 _refine_ls_shift/su_max 0.003 _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 0.785677(15) 0.655040(15) 0.287891(12) 0.01447(7) Uani 1 1 d . A . U2 U 0.720781(16) 0.784883(15) 0.188047(12) 0.01538(7) Uani 1 1 d . . . O1 O 0.8400(3) 0.5648(3) 0.2312(2) 0.0173(10) Uani 1 1 d . . . O2 O 0.7832(3) 0.7290(3) 0.3768(2) 0.0222(11) Uani 1 1 d . . . O3 O 0.7487(3) 0.5502(3) 0.3279(2) 0.0217(11) Uani 1 1 d . . . O4 O 0.7634(3) 0.7004(3) 0.1189(2) 0.0233(11) Uani 1 1 d . A . O5 O 0.6169(3) 0.8553(3) 0.2104(3) 0.0379(15) Uani 1 1 d . A . O6 O 0.7177(6) 0.8702(5) 0.1274(4) 0.0070(18) Uani 0.501(4) 1 d PU A 1 O7 O 0.6721(3) 0.6930(3) 0.2297(2) 0.0164(10) Uani 1 1 d . A . O8 O 0.8397(3) 0.7451(3) 0.2532(2) 0.0206(11) Uani 1 1 d . A . O9 O 0.8055(3) 0.8992(3) 0.2636(2) 0.0226(11) Uani 1 1 d . A . N1 N 0.9354(3) 0.6452(3) 0.3554(3) 0.0179(12) Uani 1 1 d . . . N2 N 0.5810(4) 0.7301(3) 0.1011(3) 0.0182(12) Uani 1 1 d . A . C1 C 1.0024(4) 0.6332(4) 0.3120(3) 0.0169(14) Uani 1 1 d . A . H1A H 0.9986 0.6748 0.2848 0.020 Uiso 1 1 calc R . . H1B H 1.0641 0.6432 0.3382 0.020 Uiso 1 1 calc R . . C2 C 0.9909(4) 0.5524(4) 0.2704(3) 0.0157(14) Uani 1 1 d . . . C3 C 0.9086(4) 0.5197(4) 0.2301(3) 0.0152(13) Uani 1 1 d . A . C4 C 0.8977(4) 0.4438(4) 0.1908(3) 0.0179(14) Uani 1 1 d . . . C5 C 0.9751(5) 0.4065(5) 0.1901(3) 0.0265(17) Uani 1 1 d . A . H5A H 0.9702 0.3560 0.1628 0.032 Uiso 1 1 calc R . . C6 C 1.0591(5) 0.4394(5) 0.2271(4) 0.0321(18) Uani 1 1 d . . . C7 C 1.0655(5) 0.5116(5) 0.2683(3) 0.0259(17) Uani 1 1 d . A . H7A H 1.1216 0.5337 0.2955 0.031 Uiso 1 1 calc R . . C8 C 0.9706(4) 0.7264(4) 0.3965(3) 0.0220(15) Uani 1 1 d . A . H8A H 0.9710 0.7670 0.3685 0.026 Uiso 1 1 calc R . . H8B H 1.0343 0.7252 0.4161 0.026 Uiso 1 1 calc R . . C9 C 0.9223(4) 0.7567(4) 0.4486(3) 0.0201(15) Uani 1 1 d . . . C10 C 0.8298(4) 0.7635(4) 0.4355(3) 0.0211(15) Uani 1 1 d . A . C11 C 0.7893(5) 0.8034(4) 0.4819(3) 0.0242(16) Uani 1 1 d . . . C12 C 0.8447(5) 0.8348(5) 0.5407(4) 0.0305(18) Uani 1 1 d . A . H12A H 0.8188 0.8635 0.5724 0.037 Uiso 1 1 calc R . . C13 C 0.9358(5) 0.8262(5) 0.5553(4) 0.0308(18) Uani 1 1 d . . . C14 C 0.9742(5) 0.7867(4) 0.5084(3) 0.0228(16) Uani 1 1 d . A . H14A H 1.0364 0.7802 0.5172 0.027 Uiso 1 1 calc R . . C15 C 0.9313(4) 0.5788(4) 0.3933(3) 0.0219(15) Uani 1 1 d U A . H15A H 0.9335 0.5274 0.3653 0.026 Uiso 1 1 calc R . . H15B H 0.9863 0.5889 0.4268 0.026 Uiso 1 1 calc R . . C16 C 0.8516(4) 0.5674(4) 0.4234(3) 0.0134(13) Uani 1 1 d U . . C17 C 0.7629(4) 0.5473(4) 0.3903(3) 0.0175(14) Uani 1 1 d . A . C18 C 0.6900(5) 0.5220(4) 0.4185(3) 0.0186(15) Uani 1 1 d . . . C19 C 0.7097(5) 0.5271(4) 0.4843(3) 0.0229(16) Uani 1 1 d . A . H19A H 0.6619 0.5115 0.5047 0.028 Uiso 1 1 calc R . . C20 C 0.7963(5) 0.5540(5) 0.5216(3) 0.0282(17) Uani 1 1 d . . . C21 C 0.8669(5) 0.5730(4) 0.4910(3) 0.0253(16) Uani 1 1 d U A . H21A H 0.9263 0.5900 0.5152 0.030 Uiso 1 1 calc R . . C22 C 0.8051(4) 0.4021(4) 0.1516(3) 0.0158(14) Uani 1 1 d . A . C23 C 0.6470(5) 0.3444(4) 0.1590(3) 0.0224(16) Uani 1 1 d . A . H23A H 0.6054 0.3351 0.1887 0.027 Uiso 1 1 calc R . . C24 C 0.7208(4) 0.2777(4) 0.0750(3) 0.0192(15) Uani 1 1 d . A . H24A H 0.7285 0.2248 0.0503 0.023 Uiso 1 1 calc R . . C25 C 0.6708(5) 0.4124(4) 0.0681(3) 0.0233(16) Uani 1 1 d . A . H25A H 0.6446 0.4474 0.0389 0.028 Uiso 1 1 calc R . . C26 C 0.7399(4) 0.3863(4) 0.1964(3) 0.0168(14) Uani 1 1 d . . . H26A H 0.7656 0.3519 0.2257 0.020 Uiso 1 1 calc R A . H26B H 0.7329 0.4382 0.2218 0.020 Uiso 1 1 calc R . . C27 C 0.7636(4) 0.4538(4) 0.1049(3) 0.0188(15) Uani 1 1 d . . . H27A H 0.7575 0.5072 0.1284 0.023 Uiso 1 1 calc R A . H27B H 0.8043 0.4625 0.0752 0.023 Uiso 1 1 calc R . . C28 C 0.6565(5) 0.2627(4) 0.1193(3) 0.0218(15) Uani 1 1 d . . . H28A H 0.6802 0.2263 0.1475 0.026 Uiso 1 1 calc R A . H28B H 0.5965 0.2365 0.0946 0.026 Uiso 1 1 calc R . . C29 C 0.6812(5) 0.3309(4) 0.0297(3) 0.0260(16) Uani 1 1 d . . . H29A H 0.6215 0.3040 0.0050 0.031 Uiso 1 1 calc R A . H29B H 0.7218 0.3397 -0.0001 0.031 Uiso 1 1 calc R . . C30 C 0.8132(4) 0.3201(4) 0.1133(3) 0.0198(15) Uani 1 1 d . . . H30A H 0.8388 0.2853 0.1422 0.024 Uiso 1 1 calc R A . H30B H 0.8551 0.3283 0.0842 0.024 Uiso 1 1 calc R . . C31 C 0.6081(5) 0.3984(4) 0.1141(3) 0.0245(16) Uani 1 1 d . . . H31A H 0.5476 0.3724 0.0902 0.029 Uiso 1 1 calc R A . H31B H 0.6012 0.4509 0.1386 0.029 Uiso 1 1 calc R . . C32 C 1.1414(5) 0.3960(6) 0.2220(5) 0.054(3) Uani 1 1 d . A . H32A H 1.1855 0.4108 0.2619 0.081 Uiso 1 1 calc R . . H32B H 1.1691 0.4118 0.1878 0.081 Uiso 1 1 calc R . . H32C H 1.1224 0.3374 0.2132 0.081 Uiso 1 1 calc R . . C33 C 0.6877(5) 0.8100(4) 0.4727(4) 0.0245(16) Uani 1 1 d . A . C34 C 0.5601(5) 0.8688(5) 0.5185(5) 0.042(2) Uani 1 1 d . A . H34A H 0.5470 0.9058 0.5552 0.050 Uiso 1 1 calc R . . C35 C 0.5338(5) 0.7267(5) 0.4593(4) 0.0286(17) Uani 1 1 d . A . H35A H 0.5022 0.6710 0.4568 0.034 Uiso 1 1 calc R . . C36 C 0.5473(5) 0.8419(5) 0.4023(4) 0.034(2) Uani 1 1 d . A . H36A H 0.5256 0.8613 0.3621 0.040 Uiso 1 1 calc R . . C37 C 0.6619(5) 0.8661(5) 0.5276(4) 0.036(2) Uani 1 1 d . . . H37A H 0.6825 0.8469 0.5675 0.043 Uiso 1 1 calc R A . H37B H 0.6937 0.9214 0.5313 0.043 Uiso 1 1 calc R . . C38 C 0.6506(5) 0.8419(5) 0.4119(4) 0.0313(18) Uani 1 1 d . . . H38A H 0.6808 0.8976 0.4147 0.038 Uiso 1 1 calc R A . H38B H 0.6650 0.8076 0.3751 0.038 Uiso 1 1 calc R . . C39 C 0.5119(5) 0.7829(5) 0.5153(4) 0.036(2) Uani 1 1 d . . . H39A H 0.5327 0.7635 0.5550 0.043 Uiso 1 1 calc R A . H39B H 0.4457 0.7833 0.5097 0.043 Uiso 1 1 calc R . . C40 C 0.5004(5) 0.7561(5) 0.3985(4) 0.0295(18) Uani 1 1 d . . . H40A H 0.4341 0.7557 0.3921 0.035 Uiso 1 1 calc R A . H40B H 0.5139 0.7197 0.3624 0.035 Uiso 1 1 calc R . . C41 C 0.6368(5) 0.7243(4) 0.4691(3) 0.0243(16) Uani 1 1 d . . . H41A H 0.6504 0.6867 0.4337 0.029 Uiso 1 1 calc R A . H41B H 0.6574 0.7043 0.5086 0.029 Uiso 1 1 calc R . . C42 C 0.5267(5) 0.8994(5) 0.4579(5) 0.049(3) Uani 1 1 d . . . H42A H 0.5576 0.9546 0.4601 0.059 Uiso 1 1 calc R A . H42B H 0.4608 0.9012 0.4523 0.059 Uiso 1 1 calc R . . C43 C 0.9912(5) 0.8589(6) 0.6209(3) 0.042(2) Uani 1 1 d . A . H43A H 1.0501 0.8861 0.6176 0.062 Uiso 1 1 calc R . . H43B H 1.0000 0.8142 0.6438 0.062 Uiso 1 1 calc R . . H43C H 0.9592 0.8975 0.6435 0.062 Uiso 1 1 calc R . . C44 C 0.5969(4) 0.4853(4) 0.3791(3) 0.0214(16) Uani 1 1 d . A . C45 C 0.4355(5) 0.4258(5) 0.3829(4) 0.0287(18) Uani 1 1 d . A . H45A H 0.3941 0.4120 0.4116 0.034 Uiso 1 1 calc R . . C46 C 0.5097(5) 0.3693(4) 0.2947(4) 0.0264(17) Uani 1 1 d . A . H46A H 0.5156 0.3188 0.2660 0.032 Uiso 1 1 calc R . . C47 C 0.4613(5) 0.5063(4) 0.2989(3) 0.0234(16) Uani 1 1 d . A . H47A H 0.4362 0.5455 0.2731 0.028 Uiso 1 1 calc R . . C48 C 0.5284(5) 0.4630(5) 0.4210(4) 0.0266(17) Uani 1 1 d . . . H48A H 0.5526 0.4244 0.4471 0.032 Uiso 1 1 calc R A . H48B H 0.5223 0.5124 0.4500 0.032 Uiso 1 1 calc R . . C49 C 0.5532(5) 0.5446(4) 0.3389(4) 0.0242(16) Uani 1 1 d . . . H49A H 0.5458 0.5940 0.3673 0.029 Uiso 1 1 calc R A . H49B H 0.5940 0.5606 0.3110 0.029 Uiso 1 1 calc R . . C50 C 0.4451(5) 0.3497(5) 0.3381(4) 0.0286(17) Uani 1 1 d . . . H50A H 0.4681 0.3096 0.3629 0.034 Uiso 1 1 calc R A . H50B H 0.3850 0.3258 0.3123 0.034 Uiso 1 1 calc R . . C51 C 0.4713(5) 0.4305(5) 0.2554(4) 0.0309(18) Uani 1 1 d . . . H51A H 0.5126 0.4440 0.2270 0.037 Uiso 1 1 calc R A . H51B H 0.4118 0.4063 0.2290 0.037 Uiso 1 1 calc R . . C52 C 0.6032(5) 0.4071(4) 0.3349(3) 0.0239(16) Uani 1 1 d . . . H52A H 0.6278 0.3680 0.3602 0.029 Uiso 1 1 calc R A . H52B H 0.6454 0.4190 0.3067 0.029 Uiso 1 1 calc R . . C53 C 0.3968(5) 0.4857(5) 0.3427(4) 0.0307(18) Uani 1 1 d . . . H53A H 0.3366 0.4615 0.3173 0.037 Uiso 1 1 calc R A . H53B H 0.3896 0.5356 0.3706 0.037 Uiso 1 1 calc R . . C54 C 0.8130(6) 0.5602(6) 0.5913(4) 0.045(2) Uani 1 1 d . A . H54A H 0.8769 0.5575 0.6071 0.067 Uiso 1 1 calc R . . H54B H 0.7756 0.5155 0.6022 0.067 Uiso 1 1 calc R . . H54C H 0.7973 0.6117 0.6107 0.067 Uiso 1 1 calc R . . C55 C 0.5817(4) 0.6419(4) 0.0777(3) 0.0179(14) Uani 1 1 d . . . H55A H 0.5918 0.6147 0.1147 0.021 Uiso 1 1 calc R A . H55B H 0.5211 0.6189 0.0524 0.021 Uiso 1 1 calc R . . C56 C 0.6507(4) 0.6219(4) 0.0387(3) 0.0184(15) Uani 1 1 d . A . C57 C 0.7435(4) 0.6499(4) 0.0626(3) 0.0168(14) Uani 1 1 d . . . C58 C 0.8103(4) 0.6257(4) 0.0282(3) 0.0182(15) Uani 1 1 d . A . C59 C 0.7783(4) 0.5750(4) -0.0296(3) 0.0178(14) Uani 1 1 d . . . H59A H 0.8214 0.5585 -0.0538 0.021 Uiso 1 1 calc R A . C60 C 0.6874(5) 0.5465(4) -0.0547(3) 0.0235(16) Uani 1 1 d . A . C61 C 0.6243(4) 0.5711(4) -0.0201(3) 0.0196(15) Uani 1 1 d . . . H61A H 0.5618 0.5531 -0.0365 0.024 Uiso 1 1 calc R A . C62 C 0.4983(4) 0.7330(4) 0.1307(4) 0.0237(16) Uani 1 1 d . . . H62A H 0.4465 0.6982 0.1013 0.028 Uiso 1 1 calc R A . H62B H 0.5092 0.7099 0.1697 0.028 Uiso 1 1 calc R . . C63 C 0.4729(5) 0.8158(4) 0.1466(4) 0.0264(17) Uani 1 1 d . A . C64 C 0.5347(5) 0.8763(5) 0.1897(4) 0.033(2) Uani 1 1 d . . . C65 C 0.5099(5) 0.9534(5) 0.2075(4) 0.0310(19) Uani 1 1 d . A . C66 C 0.4229(5) 0.9655(5) 0.1788(4) 0.036(2) Uani 1 1 d . . . H66A H 0.4045 1.0166 0.1905 0.044 Uiso 1 1 calc R A . C67 C 0.3621(5) 0.9082(4) 0.1345(4) 0.035(2) Uani 1 1 d . A . C68 C 0.3881(5) 0.8323(4) 0.1207(4) 0.0326(19) Uani 1 1 d . . . H68A H 0.3466 0.7905 0.0928 0.039 Uiso 1 1 calc R A . C69 C 0.5746(6) 0.7748(4) 0.0466(3) 0.0312(19) Uani 1 1 d . . . H69A H 0.5336 0.7388 0.0104 0.037 Uiso 0.501(4) 1 calc PR A 1 H69B H 0.5433 0.8218 0.0579 0.037 Uiso 0.501(4) 1 calc PR A 1 H69C H 0.5095 0.7712 0.0282 0.037 Uiso 0.499(4) 1 calc PR A 2 H69D H 0.6023 0.7443 0.0144 0.037 Uiso 0.499(4) 1 calc PR A 2 C70 C 0.6452(8) 0.8019(8) 0.0259(6) 0.016(2) Uani 0.501(4) 1 d PU A 1 C71 C 0.7148(8) 0.8593(8) 0.0641(6) 0.011(2) Uani 0.501(4) 1 d PU A 1 C72 C 0.7791(8) 0.9026(7) 0.0380(6) 0.014(2) Uani 0.501(4) 1 d PU A 1 C73 C 0.7770(9) 0.8792(8) -0.0281(6) 0.015(2) Uani 0.501(4) 1 d PU A 1 H73A H 0.8208 0.9059 -0.0468 0.018 Uiso 0.501(4) 1 calc PR A 1 C74 C 0.7111(16) 0.8171(14) -0.0660(9) 0.027(3) Uani 0.501(4) 1 d PU A 1 C75 C 0.6440(9) 0.7831(8) -0.0396(6) 0.015(2) Uani 0.501(4) 1 d PU A 1 H75A H 0.5957 0.7459 -0.0659 0.018 Uiso 0.501(4) 1 calc PR A 1 C76 C 0.9110(4) 0.6544(4) 0.0529(3) 0.0165(14) Uani 1 1 d . . . C77 C 1.0702(5) 0.6405(4) 0.0347(3) 0.0227(16) Uani 1 1 d . . . H77A H 1.1058 0.6119 0.0061 0.027 Uiso 1 1 calc R A . C78 C 1.0432(4) 0.6673(4) 0.1449(3) 0.0242(16) Uani 1 1 d . . . H78A H 1.0612 0.6559 0.1885 0.029 Uiso 1 1 calc R A . C79 C 1.0329(5) 0.7750(4) 0.0793(4) 0.0269(17) Uani 1 1 d . . . H79A H 1.0450 0.8345 0.0802 0.032 Uiso 1 1 calc R A . C80 C 0.9690(5) 0.6116(4) 0.0099(3) 0.0212(15) Uani 1 1 d . A . H80A H 0.9567 0.5525 0.0078 0.025 Uiso 1 1 calc R . . H80B H 0.9517 0.6228 -0.0333 0.025 Uiso 1 1 calc R . . C81 C 0.9321(4) 0.7463(4) 0.0549(4) 0.0216(16) Uani 1 1 d . A . H81A H 0.9140 0.7585 0.0121 0.026 Uiso 1 1 calc R . . H81B H 0.8969 0.7755 0.0829 0.026 Uiso 1 1 calc R . . C82 C 1.0983(4) 0.6232(4) 0.1011(4) 0.0248(17) Uani 1 1 d . A . H82A H 1.1636 0.6420 0.1168 0.030 Uiso 1 1 calc R . . H82B H 1.0873 0.5643 0.1004 0.030 Uiso 1 1 calc R . . C83 C 1.0598(5) 0.7585(4) 0.1464(4) 0.0289(18) Uani 1 1 d . A . H83A H 1.0236 0.7865 0.1741 0.035 Uiso 1 1 calc R . . H83B H 1.1245 0.7793 0.1633 0.035 Uiso 1 1 calc R . . C84 C 0.9416(4) 0.6358(4) 0.1194(3) 0.0217(15) Uani 1 1 d . A . H84A H 0.9309 0.5767 0.1179 0.026 Uiso 1 1 calc R . . H84B H 0.9054 0.6616 0.1483 0.026 Uiso 1 1 calc R . . C85 C 1.0888(5) 0.7320(4) 0.0364(4) 0.0280(18) Uani 1 1 d . A . H85A H 1.1539 0.7516 0.0524 0.034 Uiso 1 1 calc R . . H85B H 1.0723 0.7439 -0.0068 0.034 Uiso 1 1 calc R . . C86 C 0.6592(5) 0.4897(5) -0.1176(3) 0.0314(18) Uani 1 1 d . . . H86A H 0.5934 0.4841 -0.1314 0.047 Uiso 1 1 calc R A . H86B H 0.6772 0.4366 -0.1133 0.047 Uiso 1 1 calc R . . H86C H 0.6887 0.5116 -0.1490 0.047 Uiso 1 1 calc R . . C87 C 0.5731(5) 1.0225(4) 0.2538(4) 0.0247(16) Uani 1 1 d . . . C88 C 0.7114(5) 1.1259(4) 0.2662(4) 0.0301(18) Uani 1 1 d . . . H88A H 0.7595 1.1465 0.2444 0.036 Uiso 1 1 calc R A . C89 C 0.6842(5) 1.0637(4) 0.3586(4) 0.0310(18) Uani 1 1 d . . . H89A H 0.7142 1.0437 0.3965 0.037 Uiso 1 1 calc R A . C90 C 0.5869(5) 1.1627(4) 0.3210(4) 0.0295(18) Uani 1 1 d . . . H90A H 0.5525 1.2074 0.3343 0.035 Uiso 1 1 calc R A . C91 C 0.6473(5) 1.0563(5) 0.2211(4) 0.0313(18) Uani 1 1 d . A . H91A H 0.6821 1.0127 0.2076 0.038 Uiso 1 1 calc R . . H91B H 0.6190 1.0759 0.1831 0.038 Uiso 1 1 calc R . . C92 C 0.5218(5) 1.0939(4) 0.2754(4) 0.0315(18) Uani 1 1 d . A . H92A H 0.4932 1.1146 0.2380 0.038 Uiso 1 1 calc R . . H92B H 0.4734 1.0741 0.2965 0.038 Uiso 1 1 calc R . . C93 C 0.7549(5) 1.0948(5) 0.3238(4) 0.0351(19) Uani 1 1 d . A . H93A H 0.7980 1.1389 0.3524 0.042 Uiso 1 1 calc R . . H93B H 0.7893 1.0507 0.3107 0.042 Uiso 1 1 calc R . . C94 C 0.6317(6) 1.1323(5) 0.3789(4) 0.0351(19) Uani 1 1 d . A . H94A H 0.5850 1.1125 0.4015 0.042 Uiso 1 1 calc R . . H94B H 0.6734 1.1770 0.4079 0.042 Uiso 1 1 calc R . . C95 C 0.6178(5) 0.9940(5) 0.3140(4) 0.035(2) Uani 1 1 d . A . H95A H 0.6508 0.9484 0.3022 0.042 Uiso 1 1 calc R . . H95B H 0.5704 0.9746 0.3361 0.042 Uiso 1 1 calc R . . C96 C 0.6593(5) 1.1944(4) 0.2863(4) 0.0307(18) Uani 1 1 d . A . H96A H 0.6302 1.2146 0.2488 0.037 Uiso 1 1 calc R . . H96B H 0.7012 1.2396 0.3145 0.037 Uiso 1 1 calc R . . C97 C 0.2699(5) 0.9273(5) 0.1056(5) 0.050(3) Uani 1 1 d . . . H97A H 0.2699 0.9859 0.1132 0.075 Uiso 1 1 calc R A . H97B H 0.2234 0.9015 0.1249 0.075 Uiso 1 1 calc R . . H97C H 0.2569 0.9067 0.0601 0.075 Uiso 1 1 calc R . . C98 C 0.8477(9) 0.9745(8) 0.0774(6) 0.011(2) Uani 0.501(4) 1 d PU A 1 C99 C 0.9705(10) 1.0897(10) 0.0764(8) 0.019(3) Uani 0.501(4) 1 d PU A 1 H99A H 1.0073 1.1148 0.0490 0.023 Uiso 0.501(4) 1 calc PR A 1 C100 C 0.9772(10) 1.0241(9) 0.1729(8) 0.019(3) Uani 0.501(4) 1 d PU A 1 H10A H 1.0178 1.0069 0.2081 0.023 Uiso 0.501(4) 1 calc PR A 1 C101 C 0.8559(9) 1.1128(8) 0.1453(6) 0.018(2) Uani 0.501(4) 1 d PU A 1 H10B H 0.8195 1.1535 0.1628 0.021 Uiso 0.501(4) 1 calc PR A 1 C102 C 0.9065(8) 1.0137(8) 0.0367(6) 0.016(2) Uani 0.501(4) 1 d PU A 1 H10C H 0.8671 1.0295 0.0009 0.019 Uiso 0.501(4) 1 calc PR A 1 H10D H 0.9432 0.9740 0.0193 0.019 Uiso 0.501(4) 1 calc PR A 1 C103 C 0.7933(10) 1.0392(8) 0.1056(6) 0.015(2) Uani 0.501(4) 1 d PU A 1 H10E H 0.7529 1.0563 0.0708 0.018 Uiso 0.501(4) 1 calc PR A 1 H10F H 0.7551 1.0152 0.1321 0.018 Uiso 0.501(4) 1 calc PR A 1 C104 C 1.0341(9) 1.0617(9) 0.1299(7) 0.021(3) Uani 0.501(4) 1 d PU A 1 H10G H 1.0691 1.0212 0.1116 0.025 Uiso 0.501(4) 1 calc PR A 1 H10H H 1.0773 1.1083 0.1551 0.025 Uiso 0.501(4) 1 calc PR A 1 C105 C 0.9197(10) 1.0864(9) 0.2002(7) 0.023(3) Uani 0.501(4) 1 d PU A 1 H10I H 0.9601 1.1342 0.2262 0.028 Uiso 0.501(4) 1 calc PR A 1 H10J H 0.8832 1.0619 0.2275 0.028 Uiso 0.501(4) 1 calc PR A 1 C106 C 0.9118(8) 0.9502(7) 0.1329(6) 0.016(2) Uani 0.501(4) 1 d PU A 1 H10K H 0.8753 0.9256 0.1601 0.020 Uiso 0.501(4) 1 calc PR A 1 H10L H 0.9474 0.9092 0.1159 0.020 Uiso 0.501(4) 1 calc PR A 1 C107 C 0.9149(11) 1.1501(9) 0.1033(7) 0.018(3) Uani 0.501(4) 1 d PU A 1 H10M H 0.8755 1.1677 0.0683 0.022 Uiso 0.501(4) 1 calc PR A 1 H10N H 0.9556 1.1982 0.1285 0.022 Uiso 0.501(4) 1 calc PR A 1 C108 C 0.7048(14) 0.7950(13) -0.1394(9) 0.045(5) Uani 0.501(4) 1 d PU A 1 H10O H 0.7531 0.7634 -0.1480 0.067 Uiso 0.501(4) 1 calc PR A 1 H10P H 0.7113 0.8447 -0.1569 0.067 Uiso 0.501(4) 1 calc PR A 1 H10Q H 0.6459 0.7631 -0.1591 0.067 Uiso 0.501(4) 1 calc PR A 1 O106 O 0.7554(6) 0.8539(6) 0.1169(4) 0.0116(17) Uani 0.499(4) 1 d PU A 2 C170 C 0.6171(9) 0.8670(7) 0.0561(6) 0.014(2) Uani 0.499(4) 1 d PU A 2 C171 C 0.7036(9) 0.9022(9) 0.0870(7) 0.0162(18) Uani 0.499(4) 1 d PU A 2 C172 C 0.7361(9) 0.9818(8) 0.0807(6) 0.0167(18) Uani 0.499(4) 1 d PU A 2 C173 C 0.6746(9) 1.0259(8) 0.0519(6) 0.017(2) Uani 0.499(4) 1 d PU A 2 H17A H 0.6948 1.0803 0.0497 0.021 Uiso 0.499(4) 1 calc PR A 2 C174 C 0.5840(9) 0.9943(8) 0.0259(6) 0.017(2) Uani 0.499(4) 1 d PU . 2 C175 C 0.5558(9) 0.9131(7) 0.0271(6) 0.016(2) Uani 0.499(4) 1 d PU A 2 H17C H 0.4955 0.8893 0.0084 0.019 Uiso 0.499(4) 1 calc PR A 2 C198 C 0.8355(10) 1.0173(9) 0.1039(7) 0.0157(17) Uani 0.499(4) 1 d PU A 2 C199 C 0.9688(10) 1.0528(10) 0.1975(8) 0.019(2) Uani 0.499(4) 1 d PU A 2 H19B H 0.9890 1.0501 0.2431 0.023 Uiso 0.499(4) 1 calc PR A 2 C200 C 0.9965(9) 1.0074(8) 0.0896(7) 0.0195(19) Uani 0.499(4) 1 d PU A 2 H20A H 1.0341 0.9762 0.0642 0.023 Uiso 0.499(4) 1 calc PR A 2 C201 C 0.9517(10) 1.1458(9) 0.1199(8) 0.017(2) Uani 0.499(4) 1 d PU A 2 H20B H 0.9597 1.2033 0.1139 0.021 Uiso 0.499(4) 1 calc PR A 2 C202 C 0.8690(8) 1.0167(8) 0.1767(6) 0.018(2) Uani 0.499(4) 1 d PU A 2 H20C H 0.8323 1.0484 0.2017 0.021 Uiso 0.499(4) 1 calc PR A 2 H20D H 0.8610 0.9605 0.1844 0.021 Uiso 0.499(4) 1 calc PR A 2 C203 C 0.8519(9) 1.1077(8) 0.0963(7) 0.017(2) Uani 0.499(4) 1 d PU A 2 H20E H 0.8335 1.1113 0.0512 0.020 Uiso 0.499(4) 1 calc PR A 2 H20F H 0.8134 1.1389 0.1201 0.020 Uiso 0.499(4) 1 calc PR A 2 C204 C 1.0283(10) 1.0044(8) 0.1583(7) 0.020(2) Uani 0.499(4) 1 d PU A 2 H20G H 1.0926 1.0284 0.1720 0.024 Uiso 0.499(4) 1 calc PR A 2 H20H H 1.0227 0.9477 0.1648 0.024 Uiso 0.499(4) 1 calc PR A 2 C205 C 1.0092(10) 1.0956(10) 0.0805(8) 0.019(2) Uani 0.499(4) 1 d PU A 2 H20I H 0.9902 1.0982 0.0353 0.023 Uiso 0.499(4) 1 calc PR A 2 H20J H 1.0738 1.1186 0.0940 0.023 Uiso 0.499(4) 1 calc PR A 2 C206 C 0.8966(10) 0.9706(8) 0.0665(7) 0.019(2) Uani 0.499(4) 1 d PU A 2 H20K H 0.8891 0.9133 0.0717 0.023 Uiso 0.499(4) 1 calc PR A 2 H20L H 0.8782 0.9723 0.0211 0.023 Uiso 0.499(4) 1 calc PR A 2 C207 C 0.9823(9) 1.1410(8) 0.1895(6) 0.020(2) Uani 0.499(4) 1 d PU A 2 H20M H 1.0469 1.1640 0.2039 0.024 Uiso 0.499(4) 1 calc PR A 2 H20N H 0.9465 1.1728 0.2154 0.024 Uiso 0.499(4) 1 calc PR A 2 C208 C 0.5184(11) 1.0446(9) -0.0042(8) 0.034(4) Uani 0.499(4) 1 d P A 2 H20O H 0.5174 1.0938 0.0259 0.051 Uiso 0.499(4) 1 calc PR A 2 H20P H 0.4577 1.0134 -0.0161 0.051 Uiso 0.499(4) 1 calc PR A 2 H20Q H 0.5374 1.0594 -0.0419 0.051 Uiso 0.499(4) 1 calc PR A 2 N3 N 0.8799(4) 0.9084(3) 0.3082(3) 0.0217(13) Uani 1 1 d . . . C109 C 0.9612(5) 0.9022(5) 0.2920(4) 0.036(2) Uani 1 1 d . A . H10R H 0.9654 0.8890 0.2489 0.043 Uiso 1 1 calc R . . C110 C 1.0377(6) 0.9150(6) 0.3383(5) 0.049(3) Uani 1 1 d . . . H11A H 1.0954 0.9125 0.3275 0.059 Uiso 1 1 calc R A . C111 C 1.0299(7) 0.9319(6) 0.4019(5) 0.058(3) Uani 1 1 d . A . H11B H 1.0819 0.9413 0.4347 0.070 Uiso 1 1 calc R . . C112 C 0.9464(6) 0.9344(5) 0.4151(4) 0.045(2) Uani 1 1 d . . . H11C H 0.9400 0.9442 0.4579 0.054 Uiso 1 1 calc R A . C113 C 0.8713(5) 0.9234(5) 0.3689(4) 0.0300(18) Uani 1 1 d . A . H11D H 0.8134 0.9262 0.3793 0.036 Uiso 1 1 calc R . . C114 C 0.8923(8) 0.3322(7) 0.3566(5) 0.074(3) Uani 1 1 d DU . . H11E H 0.8898 0.2909 0.3193 0.111 Uiso 1 1 calc R . . H11F H 0.9555 0.3501 0.3777 0.111 Uiso 1 1 calc R . . H11G H 0.8649 0.3783 0.3437 0.111 Uiso 1 1 calc R . . O10 O 0.8440(5) 0.2991(4) 0.3989(3) 0.0666(19) Uani 1 1 d DU . . C115 C 0.8396(7) 0.3585(5) 0.4502(4) 0.052(2) Uani 1 1 d DU . . H11H H 0.8149 0.4048 0.4343 0.062 Uiso 1 1 calc R . . H11I H 0.9014 0.3781 0.4749 0.062 Uiso 1 1 calc R . . C116 C 0.7807(7) 0.3271(6) 0.4932(5) 0.063(2) Uani 1 1 d DU . . H11J H 0.7759 0.3719 0.5268 0.075 Uiso 1 1 calc R . . H11K H 0.7191 0.3062 0.4685 0.075 Uiso 1 1 calc R . . O11 O 0.8168(5) 0.2665(5) 0.5199(4) 0.074(2) Uani 1 1 d DU . . C117 C 0.7645(7) 0.2340(9) 0.5604(6) 0.090(4) Uani 1 1 d DU . . H11L H 0.7902 0.1876 0.5742 0.135 Uiso 1 1 calc R . . H11M H 0.7021 0.2165 0.5376 0.135 Uiso 1 1 calc R . . H11N H 0.7652 0.2754 0.5972 0.135 Uiso 1 1 calc R . . C118 C 1.2779(14) 0.6830(13) 0.2706(12) 0.232(8) Uani 1 1 d DU . . H11O H 1.2891 0.6517 0.3046 0.349 Uiso 1 1 calc R . . H11P H 1.3290 0.6844 0.2488 0.349 Uiso 1 1 calc R . . H11Q H 1.2225 0.6577 0.2406 0.349 Uiso 1 1 calc R . . O12 O 1.2678(9) 0.7622(12) 0.2963(8) 0.222(6) Uani 1 1 d DU . . C119 C 1.3239(12) 0.8243(13) 0.2806(11) 0.224(6) Uani 1 1 d DU . . H11R H 1.3030 0.8274 0.2357 0.269 Uiso 1 1 calc R . . H11S H 1.3862 0.8106 0.2855 0.269 Uiso 1 1 calc R . . C120 C 1.3255(10) 0.9098(13) 0.3220(11) 0.230(6) Uani 1 1 d DU . . H12B H 1.3431 0.9058 0.3670 0.276 Uiso 1 1 calc R . . H12C H 1.3724 0.9485 0.3122 0.276 Uiso 1 1 calc R . . O13 O 1.2442(8) 0.9400(12) 0.3131(8) 0.236(6) Uani 1 1 d DU . . C121 C 1.2352(13) 1.0095(15) 0.2843(13) 0.243(8) Uani 1 1 d DU . . H12D H 1.1831 1.0340 0.2952 0.364 Uiso 1 1 calc R . . H12E H 1.2263 0.9936 0.2384 0.364 Uiso 1 1 calc R . . H12F H 1.2902 1.0488 0.2995 0.364 Uiso 1 1 calc R . . C122 C 0.7951(14) 0.7858(15) -0.3148(9) 0.076(6) Uani 0.499(4) 1 d PDU A 2 H12G H 0.8462 0.7575 -0.3223 0.114 Uiso 0.499(4) 1 calc PR A 2 H12H H 0.8133 0.8442 -0.3095 0.114 Uiso 0.499(4) 1 calc PR A 2 H12I H 0.7446 0.7685 -0.3508 0.114 Uiso 0.499(4) 1 calc PR A 2 O14 O 0.7679(10) 0.7675(10) -0.2596(7) 0.078(4) Uani 0.499(4) 1 d PDU A 2 C123 C 0.7145(14) 0.8236(13) -0.2387(8) 0.080(5) Uani 0.499(4) 1 d PDU A 2 H12J H 0.6620 0.8231 -0.2729 0.096 Uiso 0.499(4) 1 calc PR A 2 H12K H 0.7500 0.8781 -0.2296 0.096 Uiso 0.499(4) 1 calc PR A 2 C124 C 0.6795(13) 0.8076(17) -0.1791(8) 0.092(5) Uani 0.499(4) 1 d PDU A 2 H12L H 0.6329 0.8426 -0.1715 0.110 Uiso 0.499(4) 1 calc PR A 2 H12M H 0.6514 0.7506 -0.1855 0.110 Uiso 0.499(4) 1 calc PR A 2 O15 O 0.7488(13) 0.8231(14) -0.1283(8) 0.104(5) Uani 0.499(4) 1 d PDU A 2 C125 C 0.718(3) 0.818(3) -0.0709(12) 0.119(10) Uani 0.499(4) 1 d PDU A 2 H12N H 0.7580 0.8568 -0.0364 0.178 Uiso 0.499(4) 1 calc PR A 2 H12O H 0.7198 0.7634 -0.0619 0.178 Uiso 0.499(4) 1 calc PR A 2 H12P H 0.6563 0.8309 -0.0749 0.178 Uiso 0.499(4) 1 calc PR A 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 U1 0.01115(13) 0.01802(15) 0.01502(14) 0.00644(12) 0.00100(11) 0.00308(10) U2 0.01502(14) 0.01199(14) 0.01809(15) 0.00579(12) -0.00153(11) 0.00068(10) O1 0.015(2) 0.018(2) 0.020(2) 0.005(2) 0.002(2) 0.0061(19) O2 0.014(2) 0.029(3) 0.023(3) 0.004(2) 0.001(2) 0.005(2) O3 0.024(3) 0.019(3) 0.023(3) 0.003(2) 0.006(2) 0.004(2) O4 0.012(2) 0.041(3) 0.016(2) 0.006(2) 0.005(2) -0.003(2) O5 0.019(3) 0.020(3) 0.059(4) -0.016(3) -0.020(3) 0.014(2) O6 0.005(3) 0.008(3) 0.008(3) 0.001(3) 0.000(3) 0.004(3) O7 0.013(2) 0.019(3) 0.018(2) 0.003(2) 0.004(2) 0.0005(19) O8 0.016(2) 0.023(3) 0.020(3) 0.000(2) 0.002(2) -0.002(2) O9 0.024(3) 0.018(3) 0.021(3) -0.003(2) -0.007(2) 0.008(2) N1 0.012(3) 0.027(3) 0.015(3) 0.006(3) 0.002(2) 0.003(2) N2 0.015(3) 0.012(3) 0.025(3) 0.001(3) -0.002(2) 0.002(2) C1 0.011(3) 0.023(4) 0.013(3) 0.002(3) -0.003(3) -0.002(3) C2 0.012(3) 0.018(3) 0.013(3) -0.004(3) -0.003(3) 0.000(3) C3 0.016(3) 0.015(3) 0.014(3) 0.002(3) 0.001(3) 0.003(3) C4 0.015(3) 0.019(4) 0.021(4) 0.005(3) 0.003(3) 0.004(3) C5 0.022(4) 0.027(4) 0.025(4) -0.005(3) -0.004(3) 0.010(3) C6 0.021(4) 0.039(5) 0.032(4) -0.009(4) -0.002(3) 0.016(3) C7 0.012(3) 0.040(5) 0.024(4) 0.001(4) -0.001(3) 0.005(3) C8 0.012(3) 0.029(4) 0.022(4) 0.002(3) -0.002(3) 0.001(3) C9 0.019(4) 0.025(4) 0.017(4) 0.001(3) 0.008(3) 0.006(3) C10 0.016(3) 0.026(4) 0.019(4) -0.001(3) 0.000(3) 0.004(3) C11 0.023(4) 0.024(4) 0.027(4) 0.003(3) 0.010(3) 0.006(3) C12 0.025(4) 0.038(5) 0.028(4) -0.005(4) 0.012(3) 0.007(3) C13 0.026(4) 0.042(5) 0.023(4) 0.001(4) 0.004(3) 0.004(3) C14 0.016(3) 0.032(4) 0.020(4) 0.001(3) 0.000(3) 0.010(3) C15 0.023(3) 0.028(4) 0.020(3) 0.014(3) 0.003(3) 0.012(3) C16 0.020(3) 0.004(2) 0.015(3) 0.000(2) 0.002(2) 0.004(2) C17 0.023(4) 0.015(3) 0.013(3) 0.003(3) 0.000(3) 0.002(3) C18 0.022(4) 0.015(4) 0.020(4) 0.006(3) 0.004(3) 0.006(3) C19 0.025(4) 0.025(4) 0.021(4) 0.002(3) 0.011(3) 0.007(3) C20 0.035(4) 0.031(4) 0.023(4) 0.009(4) 0.009(3) 0.011(3) C21 0.028(4) 0.026(4) 0.022(4) 0.007(3) 0.004(3) 0.005(3) C22 0.019(3) 0.010(3) 0.016(3) -0.003(3) 0.002(3) 0.000(3) C23 0.021(4) 0.019(4) 0.029(4) 0.008(3) 0.006(3) 0.004(3) C24 0.027(4) 0.008(3) 0.021(4) 0.000(3) 0.000(3) 0.004(3) C25 0.024(4) 0.015(4) 0.026(4) 0.007(3) -0.008(3) 0.000(3) C26 0.020(3) 0.010(3) 0.022(4) 0.004(3) 0.005(3) 0.005(3) C27 0.025(4) 0.014(3) 0.017(3) 0.006(3) -0.001(3) 0.000(3) C28 0.022(4) 0.011(3) 0.030(4) 0.001(3) 0.002(3) 0.000(3) C29 0.025(4) 0.027(4) 0.022(4) 0.002(3) 0.000(3) 0.000(3) C30 0.022(4) 0.017(4) 0.019(4) 0.004(3) 0.002(3) 0.004(3) C31 0.020(4) 0.018(4) 0.032(4) 0.000(3) -0.004(3) 0.009(3) C32 0.024(5) 0.063(7) 0.062(6) -0.025(5) -0.008(4) 0.025(4) C33 0.018(4) 0.027(4) 0.029(4) 0.000(3) 0.008(3) 0.009(3) C34 0.028(4) 0.033(5) 0.063(6) -0.020(4) 0.025(4) 0.008(4) C35 0.025(4) 0.029(4) 0.032(4) 0.003(4) 0.008(3) 0.006(3) C36 0.017(4) 0.032(4) 0.057(6) 0.015(4) 0.006(4) 0.016(3) C37 0.024(4) 0.034(5) 0.044(5) -0.014(4) 0.011(4) 0.006(3) C38 0.023(4) 0.024(4) 0.047(5) 0.004(4) 0.008(4) 0.006(3) C39 0.023(4) 0.041(5) 0.044(5) -0.004(4) 0.017(4) 0.006(4) C40 0.018(4) 0.028(4) 0.040(5) -0.001(4) 0.005(3) 0.006(3) C41 0.027(4) 0.026(4) 0.020(4) -0.001(3) 0.007(3) 0.006(3) C42 0.015(4) 0.025(4) 0.103(8) 0.001(5) 0.008(5) 0.007(3) C43 0.032(5) 0.066(6) 0.015(4) -0.023(4) -0.004(3) 0.016(4) C44 0.017(3) 0.022(4) 0.024(4) 0.012(3) -0.003(3) 0.000(3) C45 0.020(4) 0.032(4) 0.038(5) 0.012(4) 0.013(3) 0.003(3) C46 0.024(4) 0.019(4) 0.036(4) 0.004(4) 0.006(3) 0.004(3) C47 0.022(4) 0.019(4) 0.027(4) 0.006(3) 0.000(3) 0.003(3) C48 0.026(4) 0.027(4) 0.031(4) 0.007(4) 0.011(3) 0.009(3) C49 0.023(4) 0.018(4) 0.032(4) 0.005(3) 0.008(3) 0.003(3) C50 0.022(4) 0.028(4) 0.036(4) 0.006(4) 0.007(3) 0.001(3) C51 0.021(4) 0.034(5) 0.037(5) 0.005(4) 0.005(3) 0.006(3) C52 0.021(4) 0.028(4) 0.026(4) 0.008(3) 0.007(3) 0.009(3) C53 0.019(4) 0.035(5) 0.037(5) 0.001(4) 0.007(3) 0.007(3) C54 0.039(5) 0.067(7) 0.027(5) 0.005(5) 0.010(4) 0.005(5) C55 0.012(3) 0.008(3) 0.031(4) 0.000(3) -0.001(3) 0.002(2) C56 0.017(3) 0.009(3) 0.029(4) 0.009(3) -0.001(3) 0.003(3) C57 0.023(4) 0.012(3) 0.016(3) 0.008(3) -0.001(3) 0.001(3) C58 0.024(4) 0.015(3) 0.019(4) 0.010(3) 0.005(3) 0.005(3) C59 0.024(4) 0.011(3) 0.020(4) 0.003(3) 0.006(3) 0.009(3) C60 0.035(4) 0.012(3) 0.023(4) 0.004(3) 0.000(3) 0.008(3) C61 0.018(3) 0.008(3) 0.032(4) 0.006(3) -0.003(3) 0.004(3) C62 0.016(3) 0.016(4) 0.034(4) -0.004(3) -0.003(3) 0.006(3) C63 0.024(4) 0.015(4) 0.033(4) -0.007(3) -0.009(3) 0.010(3) C64 0.020(4) 0.021(4) 0.048(5) -0.008(4) -0.011(4) 0.009(3) C65 0.021(4) 0.024(4) 0.041(5) -0.010(4) -0.005(4) 0.012(3) C66 0.027(4) 0.020(4) 0.054(6) -0.012(4) -0.007(4) 0.015(3) C67 0.025(4) 0.020(4) 0.049(5) -0.009(4) -0.010(4) 0.011(3) C68 0.023(4) 0.017(4) 0.049(5) -0.006(4) -0.007(4) 0.004(3) C69 0.053(5) 0.009(3) 0.023(4) 0.001(3) -0.019(4) 0.009(3) C70 0.015(5) 0.018(5) 0.016(5) 0.007(5) 0.001(4) 0.009(4) C71 0.010(5) 0.013(5) 0.013(5) 0.005(5) 0.004(4) 0.004(4) C72 0.011(5) 0.010(5) 0.020(5) 0.003(5) 0.001(4) 0.001(4) C73 0.017(5) 0.010(5) 0.019(5) 0.001(5) 0.006(5) -0.002(4) C74 0.033(6) 0.018(6) 0.024(6) -0.005(6) 0.001(6) -0.005(5) C75 0.021(5) 0.011(5) 0.016(5) 0.003(5) 0.007(5) 0.003(4) C76 0.019(3) 0.017(3) 0.017(3) 0.004(3) 0.011(3) 0.005(3) C77 0.025(4) 0.019(4) 0.027(4) -0.002(3) 0.013(3) 0.010(3) C78 0.017(4) 0.032(4) 0.022(4) 0.002(3) 0.004(3) 0.002(3) C79 0.029(4) 0.011(3) 0.044(5) 0.003(3) 0.019(4) 0.002(3) C80 0.028(4) 0.013(3) 0.026(4) 0.003(3) 0.012(3) 0.008(3) C81 0.021(4) 0.014(3) 0.037(4) 0.009(3) 0.016(3) 0.011(3) C82 0.016(3) 0.019(4) 0.040(5) 0.008(4) 0.003(3) 0.004(3) C83 0.012(3) 0.027(4) 0.046(5) -0.009(4) 0.014(3) 0.004(3) C84 0.023(4) 0.021(4) 0.019(4) 0.003(3) 0.002(3) -0.001(3) C85 0.026(4) 0.023(4) 0.043(5) 0.010(4) 0.021(4) 0.006(3) C86 0.029(4) 0.032(4) 0.026(4) -0.006(4) -0.008(3) 0.013(3) C87 0.021(4) 0.013(3) 0.032(4) -0.011(3) -0.005(3) 0.006(3) C88 0.034(4) 0.021(4) 0.033(4) -0.006(4) 0.009(4) 0.008(3) C89 0.039(5) 0.018(4) 0.030(4) -0.001(3) -0.005(4) 0.006(3) C90 0.026(4) 0.018(4) 0.043(5) -0.010(4) 0.011(4) 0.009(3) C91 0.029(4) 0.029(4) 0.031(4) -0.006(4) -0.001(4) 0.011(3) C92 0.023(4) 0.020(4) 0.044(5) -0.008(4) -0.004(4) 0.009(3) C93 0.025(4) 0.026(4) 0.046(5) -0.015(4) 0.001(4) 0.008(3) C94 0.042(5) 0.026(4) 0.035(5) -0.005(4) 0.013(4) 0.000(4) C95 0.036(5) 0.020(4) 0.042(5) -0.002(4) -0.003(4) 0.006(3) C96 0.030(4) 0.021(4) 0.041(5) 0.001(4) 0.007(4) 0.006(3) C97 0.032(5) 0.036(5) 0.066(7) -0.013(5) -0.023(5) 0.022(4) C98 0.011(4) 0.009(4) 0.016(4) 0.002(3) 0.006(3) 0.004(3) C99 0.015(5) 0.019(5) 0.023(5) -0.001(5) 0.005(5) 0.001(5) C100 0.016(5) 0.016(5) 0.023(5) -0.002(5) 0.003(5) -0.002(5) C101 0.022(5) 0.012(5) 0.021(5) -0.002(4) 0.011(4) 0.006(4) C102 0.016(5) 0.014(5) 0.019(5) 0.000(5) 0.008(4) 0.004(4) C103 0.019(5) 0.011(5) 0.019(5) 0.006(5) 0.010(5) 0.000(5) C104 0.015(5) 0.021(6) 0.025(6) -0.001(5) 0.004(5) 0.004(5) C105 0.028(6) 0.016(5) 0.021(6) -0.005(5) 0.004(5) -0.002(5) C106 0.013(5) 0.008(5) 0.025(5) 0.001(5) -0.002(5) 0.000(4) C107 0.023(6) 0.012(5) 0.021(6) 0.003(5) 0.010(5) 0.005(5) C108 0.041(8) 0.049(9) 0.041(8) -0.004(7) 0.016(7) -0.010(7) O106 0.009(3) 0.014(3) 0.014(3) 0.002(3) 0.004(3) 0.006(3) C170 0.020(4) 0.009(4) 0.016(4) 0.004(3) 0.005(3) 0.007(3) C171 0.015(3) 0.015(3) 0.019(3) 0.003(3) 0.002(3) 0.004(3) C172 0.021(3) 0.012(3) 0.018(3) 0.004(3) 0.003(3) 0.005(3) C173 0.024(4) 0.013(4) 0.017(4) 0.006(3) 0.002(4) 0.007(3) C174 0.025(4) 0.012(4) 0.016(4) 0.006(4) 0.001(4) 0.008(3) C175 0.019(4) 0.012(4) 0.018(4) 0.004(4) 0.005(4) 0.009(3) C198 0.018(3) 0.014(3) 0.017(3) 0.001(3) 0.008(3) 0.007(3) C199 0.016(4) 0.018(4) 0.022(4) -0.002(3) 0.007(3) 0.005(3) C200 0.019(4) 0.016(4) 0.023(4) -0.004(3) 0.007(3) 0.006(3) C201 0.015(4) 0.014(4) 0.023(4) -0.001(3) 0.007(3) 0.001(3) C202 0.015(4) 0.019(4) 0.021(4) 0.002(4) 0.008(3) 0.005(3) C203 0.018(4) 0.013(4) 0.021(4) -0.001(4) 0.010(3) 0.008(3) C204 0.019(4) 0.017(4) 0.024(4) -0.003(4) 0.007(4) 0.005(4) C205 0.017(4) 0.015(4) 0.024(4) -0.005(4) 0.007(4) 0.004(4) C206 0.020(4) 0.017(4) 0.020(4) -0.003(4) 0.006(4) 0.005(4) C207 0.014(4) 0.018(4) 0.025(4) -0.005(4) 0.006(4) 0.002(3) C208 0.039(9) 0.016(8) 0.045(10) 0.006(8) 0.001(8) 0.004(7) N3 0.018(3) 0.015(3) 0.027(3) -0.002(3) -0.001(3) -0.002(2) C109 0.025(4) 0.043(5) 0.046(5) 0.020(4) 0.013(4) 0.006(4) C110 0.021(4) 0.059(6) 0.068(7) 0.028(6) 0.004(5) -0.009(4) C111 0.048(6) 0.057(7) 0.055(7) 0.021(6) -0.021(5) -0.019(5) C112 0.055(6) 0.037(5) 0.032(5) -0.006(4) -0.005(5) -0.004(4) C113 0.035(4) 0.030(4) 0.023(4) 0.000(4) 0.010(4) -0.002(3) C114 0.087(8) 0.079(8) 0.051(6) 0.022(6) 0.004(6) -0.004(6) O10 0.093(5) 0.043(4) 0.056(4) 0.001(3) 0.000(4) 0.012(4) C115 0.065(5) 0.029(4) 0.051(5) -0.004(4) -0.006(4) 0.008(4) C116 0.062(5) 0.047(5) 0.073(6) 0.017(5) -0.005(5) 0.007(4) O11 0.052(4) 0.091(5) 0.085(5) 0.035(4) 0.004(4) 0.016(4) C117 0.042(6) 0.149(11) 0.087(8) 0.055(8) 0.016(6) -0.003(7) C118 0.082(9) 0.42(2) 0.187(13) 0.074(15) -0.007(9) 0.015(13) O12 0.065(5) 0.42(2) 0.183(10) 0.074(12) 0.018(6) 0.010(9) C119 0.062(5) 0.42(2) 0.190(10) 0.076(11) 0.025(6) 0.011(9) C120 0.059(5) 0.43(2) 0.206(10) 0.074(11) 0.026(6) 0.010(9) O13 0.059(5) 0.43(2) 0.218(11) 0.068(11) 0.029(6) 0.012(9) C121 0.073(8) 0.44(2) 0.211(14) 0.063(14) 0.029(10) 0.013(12) C122 0.053(11) 0.104(15) 0.083(13) 0.051(12) 0.019(11) 0.009(11) O14 0.067(8) 0.092(10) 0.080(9) 0.049(8) 0.001(7) 0.001(7) C123 0.075(9) 0.094(11) 0.070(9) 0.047(9) -0.006(8) -0.004(8) C124 0.095(10) 0.113(11) 0.064(9) 0.048(9) -0.005(8) -0.020(9) O15 0.107(11) 0.129(12) 0.070(9) 0.025(10) 0.017(9) -0.028(10) C125 0.132(18) 0.151(19) 0.069(15) 0.018(16) 0.054(14) -0.055(16) _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 O8 1.971(4) . ? U1 O1 2.143(5) . ? U1 O2 2.151(5) . ? U1 O3 2.162(4) . ? U1 O7 2.174(4) . ? U1 N1 2.520(5) . ? U1 U2 3.4346(4) . ? U2 O7 2.057(4) . ? U2 O6 2.109(8) . ? U2 O4 2.149(5) . ? U2 O5 2.155(5) . ? U2 O106 2.189(9) . ? U2 O8 2.325(5) . ? U2 O9 2.417(5) . ? U2 N2 2.565(5) . ? O1 C3 1.356(7) . ? O2 C10 1.359(8) . ? O3 C17 1.354(7) . ? O4 C57 1.352(8) . ? O5 C64 1.353(8) . ? O6 C71 1.361(15) . ? O9 N3 1.334(7) . ? N1 C15 1.500(8) . ? N1 C8 1.505(9) . ? N1 C1 1.519(8) . ? N2 C55 1.502(8) . ? N2 C69 1.503(8) . ? N2 C62 1.513(8) . ? C1 C2 1.495(9) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.391(9) . ? C2 C3 1.398(9) . ? C3 C4 1.406(9) . ? C4 C5 1.392(9) . ? C4 C22 1.543(9) . ? C5 C6 1.390(10) . ? C5 H5A 0.9500 . ? C6 C7 1.383(11) . ? C6 C32 1.529(10) . ? C7 H7A 0.9500 . ? C8 C9 1.515(9) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.391(10) . ? C9 C10 1.404(9) . ? C10 C11 1.401(10) . ? C11 C12 1.397(10) . ? C11 C33 1.538(9) . ? C12 C13 1.392(10) . ? C12 H12A 0.9500 . ? C13 C14 1.385(10) . ? C13 C43 1.516(10) . ? C14 H14A 0.9500 . ? C15 C16 1.485(9) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.390(9) . ? C16 C21 1.444(9) . ? C17 C18 1.419(9) . ? C18 C19 1.407(9) . ? C18 C44 1.528(9) . ? C19 C20 1.406(10) . ? C19 H19A 0.9500 . ? C20 C21 1.394(10) . ? C20 C54 1.489(10) . ? C21 H21A 0.9500 . ? C22 C30 1.534(9) . ? C22 C27 1.542(8) . ? C22 C26 1.543(9) . ? C23 C31 1.533(9) . ? C23 C26 1.534(9) . ? C23 C28 1.548(10) . ? C23 H23A 1.0000 . ? C24 C28 1.522(9) . ? C24 C29 1.532(9) . ? C24 C30 1.537(9) . ? C24 H24A 1.0000 . ? C25 C27 1.527(9) . ? C25 C31 1.530(10) . ? C25 C29 1.537(10) . ? C25 H25A 1.0000 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C37 1.546(10) . ? C33 C38 1.551(10) . ? C33 C41 1.551(10) . ? C34 C42 1.523(13) . ? C34 C37 1.529(10) . ? C34 C39 1.541(11) . ? C34 H34A 1.0000 . ? C35 C40 1.516(10) . ? C35 C39 1.539(11) . ? C35 C41 1.545(10) . ? C35 H35A 1.0000 . ? C36 C40 1.529(10) . ? C36 C42 1.535(12) . ? C36 C38 1.544(9) . ? C36 H36A 1.0000 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C52 1.535(10) . ? C44 C48 1.557(9) . ? C44 C49 1.562(9) . ? C45 C48 1.520(10) . ? C45 C50 1.527(11) . ? C45 C53 1.540(10) . ? C45 H45A 1.0000 . ? C46 C50 1.526(10) . ? C46 C52 1.544(10) . ? C46 C51 1.545(10) . ? C46 H46A 1.0000 . ? C47 C51 1.513(10) . ? C47 C49 1.525(10) . ? C47 C53 1.538(10) . ? C47 H47A 1.0000 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.498(9) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C61 1.397(10) . ? C56 C57 1.413(9) . ? C57 C58 1.423(9) . ? C58 C59 1.388(9) . ? C58 C76 1.526(9) . ? C59 C60 1.392(10) . ? C59 H59A 0.9500 . ? C60 C61 1.382(10) . ? C60 C86 1.515(10) . ? C61 H61A 0.9500 . ? C62 C63 1.498(9) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C68 1.388(10) . ? C63 C64 1.412(10) . ? C64 C65 1.413(10) . ? C65 C66 1.409(10) . ? C65 C87 1.536(10) . ? C66 C67 1.388(11) . ? C66 H66A 0.9500 . ? C67 C68 1.388(10) . ? C67 C97 1.522(10) . ? C68 H68A 0.9500 . ? C69 C70 1.301(14) . ? C69 C170 1.589(14) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C69 H69C 0.9900 . ? C69 H69D 0.9900 . ? C70 C71 1.404(18) . ? C70 C75 1.416(18) . ? C71 C72 1.409(16) . ? C72 C73 1.434(18) . ? C72 C98 1.546(18) . ? C73 C74 1.41(3) . ? C73 H73A 0.9500 . ? C74 C75 1.37(3) . ? C74 C108 1.58(3) . ? C75 H75A 0.9500 . ? C76 C84 1.541(9) . ? C76 C81 1.545(9) . ? C76 C80 1.551(9) . ? C77 C82 1.523(10) . ? C77 C80 1.534(9) . ? C77 C85 1.539(9) . ? C77 H77A 1.0000 . ? C78 C83 1.532(10) . ? C78 C82 1.540(10) . ? C78 C84 1.547(9) . ? C78 H78A 1.0000 . ? C79 C81 1.527(10) . ? C79 C85 1.528(10) . ? C79 C83 1.530(11) . ? C79 H79A 1.0000 . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 C91 1.542(10) . ? C87 C95 1.544(10) . ? C87 C92 1.562(10) . ? C88 C93 1.514(11) . ? C88 C96 1.525(10) . ? C88 C91 1.535(10) . ? C88 H88A 1.0000 . ? C89 C93 1.518(11) . ? C89 C94 1.532(11) . ? C89 C95 1.548(10) . ? C89 H89A 1.0000 . ? C90 C94 1.520(11) . ? C90 C96 1.537(10) . ? C90 C92 1.539(10) . ? C90 H90A 1.0000 . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C98 C102 1.539(17) . ? C98 C106 1.555(17) . ? C98 C103 1.557(19) . ? C99 C107 1.51(2) . ? C99 C104 1.55(2) . ? C99 C102 1.56(2) . ? C99 H99A 1.0000 . ? C100 C104 1.547(19) . ? C100 C106 1.548(19) . ? C100 C105 1.55(2) . ? C100 H10A 1.0000 . ? C101 C103 1.524(18) . ? C101 C107 1.549(18) . ? C101 C105 1.560(19) . ? C101 H10B 1.0000 . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C103 H10E 0.9900 . ? C103 H10F 0.9900 . ? C104 H10G 0.9900 . ? C104 H10H 0.9900 . ? C105 H10I 0.9900 . ? C105 H10J 0.9900 . ? C106 H10K 0.9900 . ? C106 H10L 0.9900 . ? C107 H10M 0.9900 . ? C107 H10N 0.9900 . ? C108 H10O 0.9800 . ? C108 H10P 0.9800 . ? C108 H10Q 0.9800 . ? O106 C171 1.357(16) . ? C170 C171 1.389(18) . ? C170 C175 1.408(16) . ? C171 C172 1.420(18) . ? C172 C173 1.383(17) . ? C172 C198 1.527(19) . ? C173 C174 1.404(18) . ? C173 H17A 0.9500 . ? C174 C175 1.400(17) . ? C174 C208 1.509(18) . ? C174 C208 1.58(2) 2_675 ? C175 H17C 0.9500 . ? C198 C206 1.54(2) . ? C198 C203 1.563(18) . ? C198 C202 1.588(19) . ? C199 C207 1.526(19) . ? C199 C202 1.531(19) . ? C199 C204 1.56(2) . ? C199 H19B 1.0000 . ? C200 C204 1.506(19) . ? C200 C205 1.53(2) . ? C200 C206 1.538(19) . ? C200 H20A 1.0000 . ? C201 C207 1.53(2) . ? C201 C203 1.545(19) . ? C201 C205 1.56(2) . ? C201 H20B 1.0000 . ? C202 H20C 0.9900 . ? C202 H20D 0.9900 . ? C203 H20E 0.9900 . ? C203 H20F 0.9900 . ? C204 H20G 0.9900 . ? C204 H20H 0.9900 . ? C205 H20I 0.9900 . ? C205 H20J 0.9900 . ? C206 H20K 0.9900 . ? C206 H20L 0.9900 . ? C207 H20M 0.9900 . ? C207 H20N 0.9900 . ? C208 H20O 0.9800 . ? C208 H20P 0.9800 . ? C208 H20Q 0.9800 . ? N3 C113 1.346(9) . ? N3 C109 1.353(9) . ? C109 C110 1.372(12) . ? C109 H10R 0.9500 . ? C110 C111 1.405(14) . ? C110 H11A 0.9500 . ? C111 C112 1.352(13) . ? C111 H11B 0.9500 . ? C112 C113 1.358(11) . ? C112 H11C 0.9500 . ? C113 H11D 0.9500 . ? C114 O10 1.422(10) . ? C114 H11E 0.9800 . ? C114 H11F 0.9800 . ? C114 H11G 0.9800 . ? O10 C115 1.402(9) . ? C115 C116 1.522(12) . ? C115 H11H 0.9900 . ? C115 H11I 0.9900 . ? C116 O11 1.374(9) . ? C116 H11J 0.9900 . ? C116 H11K 0.9900 . ? O11 C117 1.423(10) . ? C117 H11L 0.9800 . ? C117 H11M 0.9800 . ? C117 H11N 0.9800 . ? C118 O12 1.406(15) . ? C118 H11O 0.9800 . ? C118 H11P 0.9800 . ? C118 H11Q 0.9800 . ? O12 C119 1.403(15) . ? C119 C120 1.577(18) . ? C119 H11R 0.9900 . ? C119 H11S 0.9900 . ? C120 O13 1.379(14) . ? C120 H12B 0.9900 . ? C120 H12C 0.9900 . ? O13 C121 1.429(15) . ? C121 H12D 0.9800 . ? C121 H12E 0.9800 . ? C121 H12F 0.9800 . ? C122 O14 1.412(14) . ? C122 H12G 0.9800 . ? C122 H12H 0.9800 . ? C122 H12I 0.9800 . ? O14 C123 1.389(15) . ? C123 C124 1.542(17) . ? C123 H12J 0.9900 . ? C123 H12K 0.9900 . ? C124 O15 1.360(15) . ? C124 H12L 0.9900 . ? C124 H12M 0.9900 . ? O15 C125 1.424(16) . ? C125 H12N 0.9800 . ? C125 H12O 0.9800 . ? C125 H12P 0.9800 . ? 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 O8 U1 O1 94.11(18) . . ? O8 U1 O2 94.20(18) . . ? O1 U1 O2 151.66(17) . . ? O8 U1 O3 170.42(18) . . ? O1 U1 O3 79.59(17) . . ? O2 U1 O3 88.22(18) . . ? O8 U1 O7 75.19(17) . . ? O1 U1 O7 109.24(17) . . ? O2 U1 O7 99.08(17) . . ? O3 U1 O7 113.61(16) . . ? O8 U1 N1 91.80(18) . . ? O1 U1 N1 76.24(18) . . ? O2 U1 N1 76.46(18) . . ? O3 U1 N1 79.73(17) . . ? O7 U1 N1 166.03(17) . . ? O8 U1 U2 40.61(13) . . ? O1 U1 U2 104.20(11) . . ? O2 U1 U2 99.71(12) . . ? O3 U1 U2 147.92(12) . . ? O7 U1 U2 34.61(11) . . ? N1 U1 U2 132.32(12) . . ? O7 U2 O6 157.7(3) . . ? O7 U2 O4 91.40(17) . . ? O6 U2 O4 90.1(3) . . ? O7 U2 O5 91.9(2) . . ? O6 U2 O5 75.1(3) . . ? O4 U2 O5 146.80(19) . . ? O7 U2 O106 161.8(3) . . ? O6 U2 O106 19.1(2) . . ? O4 U2 O106 74.3(3) . . ? O5 U2 O106 94.2(3) . . ? O7 U2 O8 70.35(16) . . ? O6 U2 O8 131.8(3) . . ? O4 U2 O8 81.06(17) . . ? O5 U2 O8 130.82(19) . . ? O106 U2 O8 117.0(3) . . ? O7 U2 O9 113.01(17) . . ? O6 U2 O9 82.2(3) . . ? O4 U2 O9 130.75(16) . . ? O5 U2 O9 77.29(17) . . ? O106 U2 O9 85.0(3) . . ? O8 U2 O9 69.34(15) . . ? O7 U2 N2 83.49(17) . . ? O6 U2 N2 75.6(3) . . ? O4 U2 N2 73.37(17) . . ? O5 U2 N2 74.22(18) . . ? O106 U2 N2 81.7(3) . . ? O8 U2 N2 142.76(16) . . ? O9 U2 N2 147.49(16) . . ? O7 U2 U1 36.89(12) . . ? O6 U2 U1 164.9(2) . . ? O4 U2 U1 84.12(12) . . ? O5 U2 U1 116.69(16) . . ? O106 U2 U1 147.3(3) . . ? O8 U2 U1 33.49(11) . . ? O9 U2 U1 91.03(10) . . ? N2 U2 U1 115.63(11) . . ? C3 O1 U1 144.6(4) . . ? C10 O2 U1 146.9(4) . . ? C17 O3 U1 125.3(4) . . ? C57 O4 U2 148.9(4) . . ? C64 O5 U2 146.4(5) . . ? C71 O6 U2 129.8(8) . . ? U2 O7 U1 108.50(18) . . ? U1 O8 U2 105.90(19) . . ? N3 O9 U2 133.6(4) . . ? C15 N1 C8 112.0(5) . . ? C15 N1 C1 110.6(5) . . ? C8 N1 C1 104.4(5) . . ? C15 N1 U1 113.6(4) . . ? C8 N1 U1 108.3(4) . . ? C1 N1 U1 107.4(4) . . ? C55 N2 C69 109.8(5) . . ? C55 N2 C62 104.7(5) . . ? C69 N2 C62 111.4(5) . . ? C55 N2 U2 109.5(4) . . ? C69 N2 U2 113.1(4) . . ? C62 N2 U2 107.9(4) . . ? C2 C1 N1 116.5(5) . . ? C2 C1 H1A 108.2 . . ? N1 C1 H1A 108.2 . . ? C2 C1 H1B 108.2 . . ? N1 C1 H1B 108.2 . . ? H1A C1 H1B 107.3 . . ? C7 C2 C3 119.3(6) . . ? C7 C2 C1 119.2(6) . . ? C3 C2 C1 121.3(6) . . ? O1 C3 C2 116.6(6) . . ? O1 C3 C4 122.0(6) . . ? C2 C3 C4 121.4(6) . . ? C5 C4 C3 116.5(6) . . ? C5 C4 C22 121.1(6) . . ? C3 C4 C22 122.4(6) . . ? C6 C5 C4 123.4(7) . . ? C6 C5 H5A 118.3 . . ? C4 C5 H5A 118.3 . . ? C7 C6 C5 118.3(7) . . ? C7 C6 C32 121.6(7) . . ? C5 C6 C32 120.2(7) . . ? C6 C7 C2 121.0(6) . . ? C6 C7 H7A 119.5 . . ? C2 C7 H7A 119.5 . . ? N1 C8 C9 119.1(5) . . ? N1 C8 H8A 107.5 . . ? C9 C8 H8A 107.5 . . ? N1 C8 H8B 107.5 . . ? C9 C8 H8B 107.5 . . ? H8A C8 H8B 107.0 . . ? C14 C9 C10 120.6(6) . . ? C14 C9 C8 118.0(6) . . ? C10 C9 C8 120.9(6) . . ? O2 C10 C11 123.1(6) . . ? O2 C10 C9 116.7(6) . . ? C11 C10 C9 120.2(7) . . ? C12 C11 C10 117.1(6) . . ? C12 C11 C33 119.1(6) . . ? C10 C11 C33 123.7(7) . . ? C13 C12 C11 123.4(7) . . ? C13 C12 H12A 118.3 . . ? C11 C12 H12A 118.3 . . ? C14 C13 C12 118.2(7) . . ? C14 C13 C43 121.1(7) . . ? C12 C13 C43 120.7(7) . . ? C13 C14 C9 120.3(6) . . ? C13 C14 H14A 119.8 . . ? C9 C14 H14A 119.8 . . ? C16 C15 N1 117.2(5) . . ? C16 C15 H15A 108.0 . . ? N1 C15 H15A 108.0 . . ? C16 C15 H15B 108.0 . . ? N1 C15 H15B 108.0 . . ? H15A C15 H15B 107.2 . . ? C17 C16 C21 117.5(6) . . ? C17 C16 C15 124.0(6) . . ? C21 C16 C15 118.4(6) . . ? O3 C17 C16 116.7(6) . . ? O3 C17 C18 120.4(6) . . ? C16 C17 C18 122.9(6) . . ? C19 C18 C17 116.4(6) . . ? C19 C18 C44 121.7(6) . . ? C17 C18 C44 121.8(6) . . ? C20 C19 C18 123.4(6) . . ? C20 C19 H19A 118.3 . . ? C18 C19 H19A 118.3 . . ? C21 C20 C19 117.9(7) . . ? C21 C20 C54 120.8(7) . . ? C19 C20 C54 121.2(7) . . ? C20 C21 C16 121.4(7) . . ? C20 C21 H21A 119.3 . . ? C16 C21 H21A 119.3 . . ? C30 C22 C27 107.7(5) . . ? C30 C22 C4 111.2(5) . . ? C27 C22 C4 111.9(5) . . ? C30 C22 C26 107.4(5) . . ? C27 C22 C26 109.2(5) . . ? C4 C22 C26 109.3(5) . . ? C31 C23 C26 108.9(5) . . ? C31 C23 C28 108.4(6) . . ? C26 C23 C28 110.2(5) . . ? C31 C23 H23A 109.8 . . ? C26 C23 H23A 109.8 . . ? C28 C23 H23A 109.8 . . ? C28 C24 C29 109.3(6) . . ? C28 C24 C30 109.9(6) . . ? C29 C24 C30 109.6(5) . . ? C28 C24 H24A 109.4 . . ? C29 C24 H24A 109.4 . . ? C30 C24 H24A 109.4 . . ? C27 C25 C31 109.5(6) . . ? C27 C25 C29 109.2(6) . . ? C31 C25 C29 109.7(5) . . ? C27 C25 H25A 109.5 . . ? C31 C25 H25A 109.5 . . ? C29 C25 H25A 109.5 . . ? C23 C26 C22 110.8(5) . . ? C23 C26 H26A 109.5 . . ? C22 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? C22 C26 H26B 109.5 . . ? H26A C26 H26B 108.1 . . ? C25 C27 C22 110.9(5) . . ? C25 C27 H27A 109.5 . . ? C22 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 108.1 . . ? C24 C28 C23 109.2(5) . . ? C24 C28 H28A 109.8 . . ? C23 C28 H28A 109.8 . . ? C24 C28 H28B 109.8 . . ? C23 C28 H28B 109.8 . . ? H28A C28 H28B 108.3 . . ? C24 C29 C25 108.9(6) . . ? C24 C29 H29A 109.9 . . ? C25 C29 H29A 109.9 . . ? C24 C29 H29B 109.9 . . ? C25 C29 H29B 109.9 . . ? H29A C29 H29B 108.3 . . ? C22 C30 C24 111.4(5) . . ? C22 C30 H30A 109.3 . . ? C24 C30 H30A 109.3 . . ? C22 C30 H30B 109.3 . . ? C24 C30 H30B 109.3 . . ? H30A C30 H30B 108.0 . . ? C25 C31 C23 110.1(5) . . ? C25 C31 H31A 109.6 . . ? C23 C31 H31A 109.6 . . ? C25 C31 H31B 109.6 . . ? C23 C31 H31B 109.6 . . ? H31A C31 H31B 108.1 . . ? C6 C32 H32A 109.5 . . ? C6 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C6 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C11 C33 C37 113.6(6) . . ? C11 C33 C38 113.5(6) . . ? C37 C33 C38 106.1(6) . . ? C11 C33 C41 107.5(6) . . ? C37 C33 C41 107.2(6) . . ? C38 C33 C41 108.7(6) . . ? C42 C34 C37 110.3(7) . . ? C42 C34 C39 110.0(7) . . ? C37 C34 C39 108.5(7) . . ? C42 C34 H34A 109.4 . . ? C37 C34 H34A 109.4 . . ? C39 C34 H34A 109.4 . . ? C40 C35 C39 109.7(6) . . ? C40 C35 C41 110.6(6) . . ? C39 C35 C41 109.9(6) . . ? C40 C35 H35A 108.9 . . ? C39 C35 H35A 108.9 . . ? C41 C35 H35A 108.9 . . ? C40 C36 C42 110.6(7) . . ? C40 C36 C38 109.5(6) . . ? C42 C36 C38 108.5(7) . . ? C40 C36 H36A 109.4 . . ? C42 C36 H36A 109.4 . . ? C38 C36 H36A 109.4 . . ? C34 C37 C33 112.5(7) . . ? C34 C37 H37A 109.1 . . ? C33 C37 H37A 109.1 . . ? C34 C37 H37B 109.1 . . ? C33 C37 H37B 109.1 . . ? H37A C37 H37B 107.8 . . ? C36 C38 C33 111.7(6) . . ? C36 C38 H38A 109.3 . . ? C33 C38 H38A 109.3 . . ? C36 C38 H38B 109.3 . . ? C33 C38 H38B 109.3 . . ? H38A C38 H38B 107.9 . . ? C35 C39 C34 108.7(6) . . ? C35 C39 H39A 110.0 . . ? C34 C39 H39A 110.0 . . ? C35 C39 H39B 110.0 . . ? C34 C39 H39B 110.0 . . ? H39A C39 H39B 108.3 . . ? C35 C40 C36 109.3(7) . . ? C35 C40 H40A 109.8 . . ? C36 C40 H40A 109.8 . . ? C35 C40 H40B 109.8 . . ? C36 C40 H40B 109.8 . . ? H40A C40 H40B 108.3 . . ? C35 C41 C33 110.1(6) . . ? C35 C41 H41A 109.6 . . ? C33 C41 H41A 109.6 . . ? C35 C41 H41B 109.6 . . ? C33 C41 H41B 109.6 . . ? H41A C41 H41B 108.2 . . ? C34 C42 C36 108.6(6) . . ? C34 C42 H42A 110.0 . . ? C36 C42 H42A 110.0 . . ? C34 C42 H42B 110.0 . . ? C36 C42 H42B 110.0 . . ? H42A C42 H42B 108.3 . . ? C13 C43 H43A 109.5 . . ? C13 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C13 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C18 C44 C52 110.6(6) . . ? C18 C44 C48 112.0(6) . . ? C52 C44 C48 106.9(5) . . ? C18 C44 C49 112.4(5) . . ? C52 C44 C49 108.8(6) . . ? C48 C44 C49 105.8(5) . . ? C48 C45 C50 108.9(6) . . ? C48 C45 C53 109.4(6) . . ? C50 C45 C53 108.0(6) . . ? C48 C45 H45A 110.2 . . ? C50 C45 H45A 110.2 . . ? C53 C45 H45A 110.2 . . ? C50 C46 C52 109.4(6) . . ? C50 C46 C51 108.6(6) . . ? C52 C46 C51 109.3(6) . . ? C50 C46 H46A 109.8 . . ? C52 C46 H46A 109.8 . . ? C51 C46 H46A 109.8 . . ? C51 C47 C49 110.0(6) . . ? C51 C47 C53 110.0(6) . . ? C49 C47 C53 108.9(6) . . ? C51 C47 H47A 109.3 . . ? C49 C47 H47A 109.3 . . ? C53 C47 H47A 109.3 . . ? C45 C48 C44 113.0(6) . . ? C45 C48 H48A 109.0 . . ? C44 C48 H48A 109.0 . . ? C45 C48 H48B 109.0 . . ? C44 C48 H48B 109.0 . . ? H48A C48 H48B 107.8 . . ? C47 C49 C44 111.7(5) . . ? C47 C49 H49A 109.3 . . ? C44 C49 H49A 109.3 . . ? C47 C49 H49B 109.3 . . ? C44 C49 H49B 109.3 . . ? H49A C49 H49B 107.9 . . ? C46 C50 C45 110.9(6) . . ? C46 C50 H50A 109.4 . . ? C45 C50 H50A 109.4 . . ? C46 C50 H50B 109.4 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 108.0 . . ? C47 C51 C46 109.7(6) . . ? C47 C51 H51A 109.7 . . ? C46 C51 H51A 109.7 . . ? C47 C51 H51B 109.7 . . ? C46 C51 H51B 109.7 . . ? H51A C51 H51B 108.2 . . ? C44 C52 C46 111.3(6) . . ? C44 C52 H52A 109.4 . . ? C46 C52 H52A 109.4 . . ? C44 C52 H52B 109.4 . . ? C46 C52 H52B 109.4 . . ? H52A C52 H52B 108.0 . . ? C47 C53 C45 109.5(6) . . ? C47 C53 H53A 109.8 . . ? C45 C53 H53A 109.8 . . ? C47 C53 H53B 109.8 . . ? C45 C53 H53B 109.8 . . ? H53A C53 H53B 108.2 . . ? C20 C54 H54A 109.5 . . ? C20 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C20 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C56 C55 N2 116.2(5) . . ? C56 C55 H55A 108.2 . . ? N2 C55 H55A 108.2 . . ? C56 C55 H55B 108.2 . . ? N2 C55 H55B 108.2 . . ? H55A C55 H55B 107.4 . . ? C61 C56 C57 119.4(6) . . ? C61 C56 C55 120.1(6) . . ? C57 C56 C55 120.4(6) . . ? O4 C57 C56 115.9(6) . . ? O4 C57 C58 123.2(6) . . ? C56 C57 C58 120.9(6) . . ? C59 C58 C57 115.9(6) . . ? C59 C58 C76 121.9(6) . . ? C57 C58 C76 122.1(6) . . ? C58 C59 C60 124.7(6) . . ? C58 C59 H59A 117.6 . . ? C60 C59 H59A 117.6 . . ? C61 C60 C59 117.9(7) . . ? C61 C60 C86 121.3(7) . . ? C59 C60 C86 120.9(7) . . ? C60 C61 C56 121.1(6) . . ? C60 C61 H61A 119.4 . . ? C56 C61 H61A 119.4 . . ? C63 C62 N2 114.7(6) . . ? C63 C62 H62A 108.6 . . ? N2 C62 H62A 108.6 . . ? C63 C62 H62B 108.6 . . ? N2 C62 H62B 108.6 . . ? H62A C62 H62B 107.6 . . ? C68 C63 C64 120.1(6) . . ? C68 C63 C62 120.2(7) . . ? C64 C63 C62 119.6(6) . . ? O5 C64 C63 115.7(6) . . ? O5 C64 C65 124.1(7) . . ? C63 C64 C65 120.2(6) . . ? C66 C65 C64 116.2(7) . . ? C66 C65 C87 120.4(6) . . ? C64 C65 C87 123.5(6) . . ? C67 C66 C65 124.9(7) . . ? C67 C66 H66A 117.6 . . ? C65 C66 H66A 117.6 . . ? C68 C67 C66 116.7(7) . . ? C68 C67 C97 122.2(7) . . ? C66 C67 C97 121.0(7) . . ? C67 C68 C63 121.8(7) . . ? C67 C68 H68A 119.1 . . ? C63 C68 H68A 119.1 . . ? C70 C69 N2 122.7(8) . . ? C70 C69 C170 54.3(8) . . ? N2 C69 C170 121.3(7) . . ? C70 C69 H69A 106.6 . . ? N2 C69 H69A 106.6 . . ? C170 C69 H69A 131.4 . . ? C70 C69 H69B 106.6 . . ? N2 C69 H69B 106.6 . . ? C170 C69 H69B 54.5 . . ? H69A C69 H69B 106.6 . . ? C70 C69 H69C 129.7 . . ? N2 C69 H69C 107.0 . . ? C170 C69 H69C 107.0 . . ? H69A C69 H69C 46.6 . . ? H69B C69 H69C 61.7 . . ? C70 C69 H69D 54.1 . . ? N2 C69 H69D 107.0 . . ? C170 C69 H69D 107.0 . . ? H69A C69 H69D 62.2 . . ? H69B C69 H69D 146.3 . . ? H69C C69 H69D 106.7 . . ? C69 C70 C71 122.0(11) . . ? C69 C70 C75 118.3(11) . . ? C71 C70 C75 118.8(11) . . ? O6 C71 C70 116.7(10) . . ? O6 C71 C72 121.9(11) . . ? C70 C71 C72 121.4(12) . . ? C71 C72 C73 117.3(11) . . ? C71 C72 C98 122.5(12) . . ? C73 C72 C98 120.1(10) . . ? C74 C73 C72 121.3(13) . . ? C74 C73 H73A 119.4 . . ? C72 C73 H73A 119.4 . . ? C75 C74 C73 118.9(16) . . ? C75 C74 C108 119.1(18) . . ? C73 C74 C108 121.4(18) . . ? C74 C75 C70 121.7(14) . . ? C74 C75 H75A 119.2 . . ? C70 C75 H75A 119.2 . . ? C58 C76 C84 111.3(5) . . ? C58 C76 C81 110.3(5) . . ? C84 C76 C81 109.2(6) . . ? C58 C76 C80 111.3(6) . . ? C84 C76 C80 107.0(5) . . ? C81 C76 C80 107.7(5) . . ? C82 C77 C80 110.2(5) . . ? C82 C77 C85 109.2(6) . . ? C80 C77 C85 108.9(6) . . ? C82 C77 H77A 109.5 . . ? C80 C77 H77A 109.5 . . ? C85 C77 H77A 109.5 . . ? C83 C78 C82 110.2(6) . . ? C83 C78 C84 109.4(6) . . ? C82 C78 C84 108.5(6) . . ? C83 C78 H78A 109.6 . . ? C82 C78 H78A 109.6 . . ? C84 C78 H78A 109.6 . . ? C81 C79 C85 110.7(6) . . ? C81 C79 C83 109.4(5) . . ? C85 C79 C83 110.0(6) . . ? C81 C79 H79A 108.9 . . ? C85 C79 H79A 108.9 . . ? C83 C79 H79A 108.9 . . ? C77 C80 C76 111.3(6) . . ? C77 C80 H80A 109.4 . . ? C76 C80 H80A 109.4 . . ? C77 C80 H80B 109.4 . . ? C76 C80 H80B 109.4 . . ? H80A C80 H80B 108.0 . . ? C79 C81 C76 110.3(5) . . ? C79 C81 H81A 109.6 . . ? C76 C81 H81A 109.6 . . ? C79 C81 H81B 109.6 . . ? C76 C81 H81B 109.6 . . ? H81A C81 H81B 108.1 . . ? C77 C82 C78 109.3(5) . . ? C77 C82 H82A 109.8 . . ? C78 C82 H82A 109.8 . . ? C77 C82 H82B 109.8 . . ? C78 C82 H82B 109.8 . . ? H82A C82 H82B 108.3 . . ? C79 C83 C78 109.0(6) . . ? C79 C83 H83A 109.9 . . ? C78 C83 H83A 109.9 . . ? C79 C83 H83B 109.9 . . ? C78 C83 H83B 109.9 . . ? H83A C83 H83B 108.3 . . ? C76 C84 C78 110.9(5) . . ? C76 C84 H84A 109.5 . . ? C78 C84 H84A 109.5 . . ? C76 C84 H84B 109.5 . . ? C78 C84 H84B 109.5 . . ? H84A C84 H84B 108.0 . . ? C79 C85 C77 109.0(5) . . ? C79 C85 H85A 109.9 . . ? C77 C85 H85A 109.9 . . ? C79 C85 H85B 109.9 . . ? C77 C85 H85B 109.9 . . ? H85A C85 H85B 108.3 . . ? C60 C86 H86A 109.5 . . ? C60 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C60 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C65 C87 C91 109.3(6) . . ? C65 C87 C95 111.6(6) . . ? C91 C87 C95 109.3(6) . . ? C65 C87 C92 112.0(6) . . ? C91 C87 C92 107.4(6) . . ? C95 C87 C92 107.1(6) . . ? C93 C88 C96 109.5(6) . . ? C93 C88 C91 108.9(6) . . ? C96 C88 C91 110.3(6) . . ? C93 C88 H88A 109.4 . . ? C96 C88 H88A 109.4 . . ? C91 C88 H88A 109.4 . . ? C93 C89 C94 109.1(6) . . ? C93 C89 C95 109.3(7) . . ? C94 C89 C95 109.1(6) . . ? C93 C89 H89A 109.8 . . ? C94 C89 H89A 109.8 . . ? C95 C89 H89A 109.8 . . ? C94 C90 C96 109.9(6) . . ? C94 C90 C92 110.4(6) . . ? C96 C90 C92 108.4(6) . . ? C94 C90 H90A 109.4 . . ? C96 C90 H90A 109.4 . . ? C92 C90 H90A 109.4 . . ? C88 C91 C87 110.5(6) . . ? C88 C91 H91A 109.5 . . ? C87 C91 H91A 109.5 . . ? C88 C91 H91B 109.5 . . ? C87 C91 H91B 109.5 . . ? H91A C91 H91B 108.1 . . ? C90 C92 C87 110.9(6) . . ? C90 C92 H92A 109.5 . . ? C87 C92 H92A 109.5 . . ? C90 C92 H92B 109.5 . . ? C87 C92 H92B 109.5 . . ? H92A C92 H92B 108.0 . . ? C88 C93 C89 111.0(6) . . ? C88 C93 H93A 109.4 . . ? C89 C93 H93A 109.4 . . ? C88 C93 H93B 109.4 . . ? C89 C93 H93B 109.4 . . ? H93A C93 H93B 108.0 . . ? C90 C94 C89 109.4(6) . . ? C90 C94 H94A 109.8 . . ? C89 C94 H94A 109.8 . . ? C90 C94 H94B 109.8 . . ? C89 C94 H94B 109.8 . . ? H94A C94 H94B 108.2 . . ? C87 C95 C89 110.7(6) . . ? C87 C95 H95A 109.5 . . ? C89 C95 H95A 109.5 . . ? C87 C95 H95B 109.5 . . ? C89 C95 H95B 109.5 . . ? H95A C95 H95B 108.1 . . ? C88 C96 C90 109.0(6) . . ? C88 C96 H96A 109.9 . . ? C90 C96 H96A 109.9 . . ? C88 C96 H96B 109.9 . . ? C90 C96 H96B 109.9 . . ? H96A C96 H96B 108.3 . . ? C67 C97 H97A 109.5 . . ? C67 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C67 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C102 C98 C72 111.8(11) . . ? C102 C98 C106 108.0(11) . . ? C72 C98 C106 112.8(10) . . ? C102 C98 C103 108.1(10) . . ? C72 C98 C103 107.8(10) . . ? C106 C98 C103 108.2(11) . . ? C107 C99 C104 110.8(13) . . ? C107 C99 C102 109.6(12) . . ? C104 C99 C102 107.8(12) . . ? C107 C99 H99A 109.5 . . ? C104 C99 H99A 109.5 . . ? C102 C99 H99A 109.5 . . ? C104 C100 C106 108.8(12) . . ? C104 C100 C105 110.0(11) . . ? C106 C100 C105 108.2(11) . . ? C104 C100 H10A 109.9 . . ? C106 C100 H10A 109.9 . . ? C105 C100 H10A 109.9 . . ? C103 C101 C107 108.8(11) . . ? C103 C101 C105 109.6(11) . . ? C107 C101 C105 108.4(11) . . ? C103 C101 H10B 110.0 . . ? C107 C101 H10B 110.0 . . ? C105 C101 H10B 110.0 . . ? C98 C102 C99 110.9(11) . . ? C98 C102 H10C 109.5 . . ? C99 C102 H10C 109.5 . . ? C98 C102 H10D 109.5 . . ? C99 C102 H10D 109.5 . . ? H10C C102 H10D 108.1 . . ? C101 C103 C98 111.5(11) . . ? C101 C103 H10E 109.3 . . ? C98 C103 H10E 109.3 . . ? C101 C103 H10F 109.3 . . ? C98 C103 H10F 109.3 . . ? H10E C103 H10F 108.0 . . ? C100 C104 C99 109.5(11) . . ? C100 C104 H10G 109.8 . . ? C99 C104 H10G 109.8 . . ? C100 C104 H10H 109.8 . . ? C99 C104 H10H 109.8 . . ? H10G C104 H10H 108.2 . . ? C100 C105 C101 109.9(11) . . ? C100 C105 H10I 109.7 . . ? C101 C105 H10I 109.7 . . ? C100 C105 H10J 109.7 . . ? C101 C105 H10J 109.7 . . ? H10I C105 H10J 108.2 . . ? C100 C106 C98 111.5(10) . . ? C100 C106 H10K 109.3 . . ? C98 C106 H10K 109.3 . . ? C100 C106 H10L 109.3 . . ? C98 C106 H10L 109.3 . . ? H10K C106 H10L 108.0 . . ? C99 C107 C101 110.9(12) . . ? C99 C107 H10M 109.5 . . ? C101 C107 H10M 109.5 . . ? C99 C107 H10N 109.5 . . ? C101 C107 H10N 109.5 . . ? H10M C107 H10N 108.0 . . ? C171 O106 U2 126.8(8) . . ? C171 C170 C175 120.9(12) . . ? C171 C170 C69 127.5(10) . . ? C175 C170 C69 111.7(10) . . ? O106 C171 C170 116.3(12) . . ? O106 C171 C172 123.8(12) . . ? C170 C171 C172 119.6(12) . . ? C173 C172 C171 117.7(12) . . ? C173 C172 C198 121.0(12) . . ? C171 C172 C198 121.4(11) . . ? C172 C173 C174 123.3(12) . . ? C172 C173 H17A 118.3 . . ? C174 C173 H17A 118.3 . . ? C175 C174 C173 118.0(11) . . ? C175 C174 C208 120.1(12) . . ? C173 C174 C208 121.9(12) . . ? C175 C174 C208 58.1(9) . 2_675 ? C173 C174 C208 173.3(13) . 2_675 ? C208 C174 C208 62.5(10) . 2_675 ? C174 C175 C170 119.7(12) . . ? C174 C175 H17C 120.1 . . ? C170 C175 H17C 120.1 . . ? C172 C198 C206 111.2(12) . . ? C172 C198 C203 111.1(12) . . ? C206 C198 C203 107.8(11) . . ? C172 C198 C202 112.3(11) . . ? C206 C198 C202 108.3(11) . . ? C203 C198 C202 105.9(11) . . ? C207 C199 C202 110.7(12) . . ? C207 C199 C204 109.1(11) . . ? C202 C199 C204 110.7(13) . . ? C207 C199 H19B 108.8 . . ? C202 C199 H19B 108.8 . . ? C204 C199 H19B 108.8 . . ? C204 C200 C205 108.9(12) . . ? C204 C200 C206 111.5(11) . . ? C205 C200 C206 109.9(11) . . ? C204 C200 H20A 108.9 . . ? C205 C200 H20A 108.9 . . ? C206 C200 H20A 108.9 . . ? C207 C201 C203 110.4(11) . . ? C207 C201 C205 108.8(12) . . ? C203 C201 C205 107.2(12) . . ? C207 C201 H20B 110.1 . . ? C203 C201 H20B 110.1 . . ? C205 C201 H20B 110.1 . . ? C199 C202 C198 110.2(11) . . ? C199 C202 H20C 109.6 . . ? C198 C202 H20C 109.6 . . ? C199 C202 H20D 109.6 . . ? C198 C202 H20D 109.6 . . ? H20C C202 H20D 108.1 . . ? C201 C203 C198 112.4(11) . . ? C201 C203 H20E 109.1 . . ? C198 C203 H20E 109.1 . . ? C201 C203 H20F 109.1 . . ? C198 C203 H20F 109.1 . . ? H20E C203 H20F 107.8 . . ? C200 C204 C199 108.5(11) . . ? C200 C204 H20G 110.0 . . ? C199 C204 H20G 110.0 . . ? C200 C204 H20H 110.0 . . ? C199 C204 H20H 110.0 . . ? H20G C204 H20H 108.4 . . ? C200 C205 C201 109.9(12) . . ? C200 C205 H20I 109.7 . . ? C201 C205 H20I 109.7 . . ? C200 C205 H20J 109.7 . . ? C201 C205 H20J 109.7 . . ? H20I C205 H20J 108.2 . . ? C200 C206 C198 110.8(11) . . ? C200 C206 H20K 109.5 . . ? C198 C206 H20K 109.5 . . ? C200 C206 H20L 109.5 . . ? C198 C206 H20L 109.5 . . ? H20K C206 H20L 108.1 . . ? C199 C207 C201 109.1(12) . . ? C199 C207 H20M 109.9 . . ? C201 C207 H20M 109.9 . . ? C199 C207 H20N 109.9 . . ? C201 C207 H20N 109.9 . . ? H20M C207 H20N 108.3 . . ? C174 C208 H20O 109.5 . . ? C174 C208 H20P 109.5 . . ? H20O C208 H20P 109.5 . . ? C174 C208 H20Q 109.5 . . ? H20O C208 H20Q 109.5 . . ? H20P C208 H20Q 109.5 . . ? O9 N3 C113 118.2(6) . . ? O9 N3 C109 120.1(6) . . ? C113 N3 C109 121.7(7) . . ? N3 C109 C110 119.5(8) . . ? N3 C109 H10R 120.3 . . ? C110 C109 H10R 120.3 . . ? C109 C110 C111 119.5(8) . . ? C109 C110 H11A 120.3 . . ? C111 C110 H11A 120.3 . . ? C112 C111 C110 118.2(8) . . ? C112 C111 H11B 120.9 . . ? C110 C111 H11B 120.9 . . ? C111 C112 C113 121.9(9) . . ? C111 C112 H11C 119.1 . . ? C113 C112 H11C 119.1 . . ? N3 C113 C112 119.2(8) . . ? N3 C113 H11D 120.4 . . ? C112 C113 H11D 120.4 . . ? O10 C114 H11E 109.5 . . ? O10 C114 H11F 109.5 . . ? H11E C114 H11F 109.5 . . ? O10 C114 H11G 109.5 . . ? H11E C114 H11G 109.5 . . ? H11F C114 H11G 109.5 . . ? C115 O10 C114 110.8(8) . . ? O10 C115 C116 112.3(8) . . ? O10 C115 H11H 109.2 . . ? C116 C115 H11H 109.2 . . ? O10 C115 H11I 109.2 . . ? C116 C115 H11I 109.2 . . ? H11H C115 H11I 107.9 . . ? O11 C116 C115 110.7(8) . . ? O11 C116 H11J 109.5 . . ? C115 C116 H11J 109.5 . . ? O11 C116 H11K 109.5 . . ? C115 C116 H11K 109.5 . . ? H11J C116 H11K 108.1 . . ? C116 O11 C117 113.6(8) . . ? O11 C117 H11L 109.5 . . ? O11 C117 H11M 109.5 . . ? H11L C117 H11M 109.5 . . ? O11 C117 H11N 109.5 . . ? H11L C117 H11N 109.5 . . ? H11M C117 H11N 109.5 . . ? O12 C118 H11O 109.5 . . ? O12 C118 H11P 109.5 . . ? H11O C118 H11P 109.5 . . ? O12 C118 H11Q 109.5 . . ? H11O C118 H11Q 109.5 . . ? H11P C118 H11Q 109.5 . . ? C119 O12 C118 116.0(16) . . ? O12 C119 C120 113.6(15) . . ? O12 C119 H11R 108.8 . . ? C120 C119 H11R 108.8 . . ? O12 C119 H11S 108.8 . . ? C120 C119 H11S 108.8 . . ? H11R C119 H11S 107.7 . . ? O13 C120 C119 114.2(15) . . ? O13 C120 H12B 108.7 . . ? C119 C120 H12B 108.7 . . ? O13 C120 H12C 108.7 . . ? C119 C120 H12C 108.7 . . ? H12B C120 H12C 107.6 . . ? C120 O13 C121 120.6(16) . . ? O13 C121 H12D 109.5 . . ? O13 C121 H12E 109.5 . . ? H12D C121 H12E 109.5 . . ? O13 C121 H12F 109.5 . . ? H12D C121 H12F 109.5 . . ? H12E C121 H12F 109.5 . . ? O14 C122 H12G 109.5 . . ? O14 C122 H12H 109.5 . . ? H12G C122 H12H 109.5 . . ? O14 C122 H12I 109.5 . . ? H12G C122 H12I 109.5 . . ? H12H C122 H12I 109.5 . . ? C123 O14 C122 109.5(14) . . ? O14 C123 C124 113.5(15) . . ? O14 C123 H12J 108.9 . . ? C124 C123 H12J 108.9 . . ? O14 C123 H12K 108.9 . . ? C124 C123 H12K 108.9 . . ? H12J C123 H12K 107.7 . . ? O15 C124 C123 110.3(15) . . ? O15 C124 H12L 109.6 . . ? C123 C124 H12L 109.6 . . ? O15 C124 H12M 109.6 . . ? C123 C124 H12M 109.6 . . ? H12L C124 H12M 108.1 . . ? C124 O15 C125 112.3(19) . . ? O15 C125 H12N 109.5 . . ? O15 C125 H12O 109.5 . . ? H12N C125 H12O 109.5 . . ? O15 C125 H12P 109.5 . . ? H12N C125 H12P 109.5 . . ? H12O C125 H12P 109.5 . . ? 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 O8 U1 U2 O7 -177.0(3) . . . . ? O1 U1 U2 O7 103.4(2) . . . . ? O2 U1 U2 O7 -91.9(2) . . . . ? O3 U1 U2 O7 10.4(3) . . . . ? N1 U1 U2 O7 -172.4(3) . . . . ? O8 U1 U2 O6 14.8(10) . . . . ? O1 U1 U2 O6 -64.7(9) . . . . ? O2 U1 U2 O6 99.9(9) . . . . ? O3 U1 U2 O6 -157.8(10) . . . . ? O7 U1 U2 O6 -168.2(10) . . . . ? N1 U1 U2 O6 19.4(10) . . . . ? O8 U1 U2 O4 82.7(2) . . . . ? O1 U1 U2 O4 3.14(17) . . . . ? O2 U1 U2 O4 167.79(16) . . . . ? O3 U1 U2 O4 -89.9(3) . . . . ? O7 U1 U2 O4 -100.3(2) . . . . ? N1 U1 U2 O4 87.3(2) . . . . ? O8 U1 U2 O5 -124.5(3) . . . . ? O1 U1 U2 O5 155.98(19) . . . . ? O2 U1 U2 O5 -39.37(19) . . . . ? O3 U1 U2 O5 63.0(3) . . . . ? O7 U1 U2 O5 52.6(3) . . . . ? N1 U1 U2 O5 -119.8(2) . . . . ? O8 U1 U2 O106 34.2(5) . . . . ? O1 U1 U2 O106 -45.3(5) . . . . ? O2 U1 U2 O106 119.3(5) . . . . ? O3 U1 U2 O106 -138.3(5) . . . . ? O7 U1 U2 O106 -148.7(5) . . . . ? N1 U1 U2 O106 38.9(5) . . . . ? O1 U1 U2 O8 -79.6(2) . . . . ? O2 U1 U2 O8 85.1(2) . . . . ? O3 U1 U2 O8 -172.6(3) . . . . ? O7 U1 U2 O8 177.0(3) . . . . ? N1 U1 U2 O8 4.6(3) . . . . ? O8 U1 U2 O9 -48.2(2) . . . . ? O1 U1 U2 O9 -127.74(17) . . . . ? O2 U1 U2 O9 36.91(16) . . . . ? O3 U1 U2 O9 139.2(3) . . . . ? O7 U1 U2 O9 128.9(2) . . . . ? N1 U1 U2 O9 -43.6(2) . . . . ? O8 U1 U2 N2 151.1(3) . . . . ? O1 U1 U2 N2 71.51(18) . . . . ? O2 U1 U2 N2 -123.83(18) . . . . ? O3 U1 U2 N2 -21.5(3) . . . . ? O7 U1 U2 N2 -31.9(3) . . . . ? N1 U1 U2 N2 155.7(2) . . . . ? O8 U1 O1 C3 96.7(7) . . . . ? O2 U1 O1 C3 -10.0(9) . . . . ? O3 U1 O1 C3 -76.0(7) . . . . ? O7 U1 O1 C3 172.5(6) . . . . ? N1 U1 O1 C3 5.9(6) . . . . ? U2 U1 O1 C3 136.7(6) . . . . ? O8 U1 O2 C10 -83.7(8) . . . . ? O1 U1 O2 C10 23.0(10) . . . . ? O3 U1 O2 C10 87.0(8) . . . . ? O7 U1 O2 C10 -159.4(8) . . . . ? N1 U1 O2 C10 7.1(8) . . . . ? U2 U1 O2 C10 -124.3(8) . . . . ? O1 U1 O3 C17 131.3(5) . . . . ? O2 U1 O3 C17 -23.0(5) . . . . ? O7 U1 O3 C17 -122.1(5) . . . . ? N1 U1 O3 C17 53.6(5) . . . . ? U2 U1 O3 C17 -128.5(4) . . . . ? O7 U2 O4 C57 87.0(8) . . . . ? O6 U2 O4 C57 -70.8(8) . . . . ? O5 U2 O4 C57 -8.7(9) . . . . ? O106 U2 O4 C57 -81.7(8) . . . . ? O8 U2 O4 C57 156.8(8) . . . . ? O9 U2 O4 C57 -150.6(7) . . . . ? N2 U2 O4 C57 4.2(7) . . . . ? U1 U2 O4 C57 123.2(8) . . . . ? O7 U2 O5 C64 -96.2(9) . . . . ? O6 U2 O5 C64 65.4(10) . . . . ? O4 U2 O5 C64 -0.7(11) . . . . ? O106 U2 O5 C64 66.6(10) . . . . ? O8 U2 O5 C64 -161.7(9) . . . . ? O9 U2 O5 C64 150.6(10) . . . . ? N2 U2 O5 C64 -13.6(9) . . . . ? U1 U2 O5 C64 -124.7(9) . . . . ? O7 U2 O6 C71 -75.6(13) . . . . ? O4 U2 O6 C71 18.3(10) . . . . ? O5 U2 O6 C71 -131.6(10) . . . . ? O106 U2 O6 C71 52.2(12) . . . . ? O8 U2 O6 C71 96.4(10) . . . . ? O9 U2 O6 C71 149.5(10) . . . . ? N2 U2 O6 C71 -54.4(9) . . . . ? U1 U2 O6 C71 85.5(13) . . . . ? O6 U2 O7 U1 171.9(7) . . . . ? O4 U2 O7 U1 78.3(2) . . . . ? O5 U2 O7 U1 -134.8(2) . . . . ? O106 U2 O7 U1 115.7(9) . . . . ? O8 U2 O7 U1 -1.73(19) . . . . ? O9 U2 O7 U1 -57.8(2) . . . . ? N2 U2 O7 U1 151.4(2) . . . . ? O8 U1 O7 U2 2.0(2) . . . . ? O1 U1 O7 U2 -87.2(2) . . . . ? O2 U1 O7 U2 94.0(2) . . . . ? O3 U1 O7 U2 -174.00(19) . . . . ? N1 U1 O7 U2 23.8(8) . . . . ? O1 U1 O8 U2 107.1(2) . . . . ? O2 U1 O8 U2 -100.0(2) . . . . ? O7 U1 O8 U2 -1.74(19) . . . . ? N1 U1 O8 U2 -176.6(2) . . . . ? O7 U2 O8 U1 1.9(2) . . . . ? O6 U2 O8 U1 -174.9(3) . . . . ? O4 U2 O8 U1 -92.8(2) . . . . ? O5 U2 O8 U1 76.7(3) . . . . ? O106 U2 O8 U1 -160.0(3) . . . . ? O9 U2 O8 U1 127.2(2) . . . . ? N2 U2 O8 U1 -46.1(4) . . . . ? O7 U2 O9 N3 59.8(6) . . . . ? O6 U2 O9 N3 -137.2(6) . . . . ? O4 U2 O9 N3 -53.8(6) . . . . ? O5 U2 O9 N3 146.5(6) . . . . ? O106 U2 O9 N3 -118.1(6) . . . . ? O8 U2 O9 N3 3.3(5) . . . . ? N2 U2 O9 N3 175.8(5) . . . . ? U1 U2 O9 N3 29.3(5) . . . . ? O8 U1 N1 C15 -178.5(4) . . . . ? O1 U1 N1 C15 -84.7(4) . . . . ? O2 U1 N1 C15 87.7(4) . . . . ? O3 U1 N1 C15 -3.0(4) . . . . ? O7 U1 N1 C15 160.4(6) . . . . ? U2 U1 N1 C15 178.5(4) . . . . ? O8 U1 N1 C8 56.4(4) . . . . ? O1 U1 N1 C8 150.2(4) . . . . ? O2 U1 N1 C8 -37.5(4) . . . . ? O3 U1 N1 C8 -128.1(4) . . . . ? O7 U1 N1 C8 35.3(9) . . . . ? U2 U1 N1 C8 53.4(4) . . . . ? O8 U1 N1 C1 -55.8(4) . . . . ? O1 U1 N1 C1 38.0(4) . . . . ? O2 U1 N1 C1 -149.7(4) . . . . ? O3 U1 N1 C1 119.6(4) . . . . ? O7 U1 N1 C1 -76.9(8) . . . . ? U2 U1 N1 C1 -58.9(4) . . . . ? O7 U2 N2 C55 -55.6(4) . . . . ? O6 U2 N2 C55 132.3(5) . . . . ? O4 U2 N2 C55 37.8(4) . . . . ? O5 U2 N2 C55 -149.5(4) . . . . ? O106 U2 N2 C55 113.8(5) . . . . ? O8 U2 N2 C55 -10.8(5) . . . . ? O9 U2 N2 C55 -179.2(4) . . . . ? U1 U2 N2 C55 -37.0(4) . . . . ? O7 U2 N2 C69 -178.4(5) . . . . ? O6 U2 N2 C69 9.5(5) . . . . ? O4 U2 N2 C69 -85.0(5) . . . . ? O5 U2 N2 C69 87.8(5) . . . . ? O106 U2 N2 C69 -9.0(5) . . . . ? O8 U2 N2 C69 -133.6(4) . . . . ? O9 U2 N2 C69 58.1(6) . . . . ? U1 U2 N2 C69 -159.8(4) . . . . ? O7 U2 N2 C62 57.9(4) . . . . ? O6 U2 N2 C62 -114.2(5) . . . . ? O4 U2 N2 C62 151.3(4) . . . . ? O5 U2 N2 C62 -36.0(4) . . . . ? O106 U2 N2 C62 -132.7(4) . . . . ? O8 U2 N2 C62 102.6(4) . . . . ? O9 U2 N2 C62 -65.7(5) . . . . ? U1 U2 N2 C62 76.5(4) . . . . ? C15 N1 C1 C2 52.2(7) . . . . ? C8 N1 C1 C2 172.9(5) . . . . ? U1 N1 C1 C2 -72.3(6) . . . . ? N1 C1 C2 C7 -130.4(6) . . . . ? N1 C1 C2 C3 54.6(8) . . . . ? U1 O1 C3 C2 -27.0(10) . . . . ? U1 O1 C3 C4 152.6(5) . . . . ? C7 C2 C3 O1 -175.6(6) . . . . ? C1 C2 C3 O1 -0.6(9) . . . . ? C7 C2 C3 C4 4.8(10) . . . . ? C1 C2 C3 C4 179.8(6) . . . . ? O1 C3 C4 C5 174.8(6) . . . . ? C2 C3 C4 C5 -5.7(9) . . . . ? O1 C3 C4 C22 -6.7(9) . . . . ? C2 C3 C4 C22 172.8(6) . . . . ? C3 C4 C5 C6 2.2(11) . . . . ? C22 C4 C5 C6 -176.3(7) . . . . ? C4 C5 C6 C7 2.1(12) . . . . ? C4 C5 C6 C32 -178.1(8) . . . . ? C5 C6 C7 C2 -3.1(11) . . . . ? C32 C6 C7 C2 177.1(8) . . . . ? C3 C2 C7 C6 -0.3(10) . . . . ? C1 C2 C7 C6 -175.4(7) . . . . ? C15 N1 C8 C9 -57.1(8) . . . . ? C1 N1 C8 C9 -176.9(6) . . . . ? U1 N1 C8 C9 69.0(6) . . . . ? N1 C8 C9 C14 131.5(7) . . . . ? N1 C8 C9 C10 -56.2(9) . . . . ? U1 O2 C10 C11 -172.7(5) . . . . ? U1 O2 C10 C9 6.5(11) . . . . ? C14 C9 C10 O2 -176.9(6) . . . . ? C8 C9 C10 O2 11.0(10) . . . . ? C14 C9 C10 C11 2.4(10) . . . . ? C8 C9 C10 C11 -169.8(6) . . . . ? O2 C10 C11 C12 178.8(6) . . . . ? C9 C10 C11 C12 -0.4(10) . . . . ? O2 C10 C11 C33 2.3(11) . . . . ? C9 C10 C11 C33 -176.9(6) . . . . ? C10 C11 C12 C13 -1.9(11) . . . . ? C33 C11 C12 C13 174.8(7) . . . . ? C11 C12 C13 C14 2.1(12) . . . . ? C11 C12 C13 C43 -177.5(8) . . . . ? C12 C13 C14 C9 -0.1(11) . . . . ? C43 C13 C14 C9 179.5(7) . . . . ? C10 C9 C14 C13 -2.1(11) . . . . ? C8 C9 C14 C13 170.2(7) . . . . ? C8 N1 C15 C16 81.5(7) . . . . ? C1 N1 C15 C16 -162.4(6) . . . . ? U1 N1 C15 C16 -41.6(7) . . . . ? N1 C15 C16 C17 61.6(9) . . . . ? N1 C15 C16 C21 -121.8(7) . . . . ? U1 O3 C17 C16 -56.8(7) . . . . ? U1 O3 C17 C18 125.5(6) . . . . ? C21 C16 C17 O3 173.5(6) . . . . ? C15 C16 C17 O3 -9.9(9) . . . . ? C21 C16 C17 C18 -8.8(10) . . . . ? C15 C16 C17 C18 167.8(6) . . . . ? O3 C17 C18 C19 -175.0(6) . . . . ? C16 C17 C18 C19 7.3(10) . . . . ? O3 C17 C18 C44 9.4(10) . . . . ? C16 C17 C18 C44 -168.2(6) . . . . ? C17 C18 C19 C20 -1.2(10) . . . . ? C44 C18 C19 C20 174.4(7) . . . . ? C18 C19 C20 C21 -3.1(11) . . . . ? C18 C19 C20 C54 178.4(7) . . . . ? C19 C20 C21 C16 1.6(11) . . . . ? C54 C20 C21 C16 -179.9(7) . . . . ? C17 C16 C21 C20 4.1(10) . . . . ? C15 C16 C21 C20 -172.7(7) . . . . ? C5 C4 C22 C30 -1.6(9) . . . . ? C3 C4 C22 C30 180.0(6) . . . . ? C5 C4 C22 C27 -122.0(7) . . . . ? C3 C4 C22 C27 59.6(8) . . . . ? C5 C4 C22 C26 116.9(7) . . . . ? C3 C4 C22 C26 -61.6(8) . . . . ? C31 C23 C26 C22 -59.3(7) . . . . ? C28 C23 C26 C22 59.5(7) . . . . ? C30 C22 C26 C23 -58.9(7) . . . . ? C27 C22 C26 C23 57.6(7) . . . . ? C4 C22 C26 C23 -179.7(5) . . . . ? C31 C25 C27 C22 58.8(7) . . . . ? C29 C25 C27 C22 -61.3(7) . . . . ? C30 C22 C27 C25 59.1(7) . . . . ? C4 C22 C27 C25 -178.4(6) . . . . ? C26 C22 C27 C25 -57.2(7) . . . . ? C29 C24 C28 C23 -62.1(7) . . . . ? C30 C24 C28 C23 58.2(7) . . . . ? C31 C23 C28 C24 60.8(7) . . . . ? C26 C23 C28 C24 -58.3(7) . . . . ? C28 C24 C29 C25 61.1(7) . . . . ? C30 C24 C29 C25 -59.3(7) . . . . ? C27 C25 C29 C24 60.5(7) . . . . ? C31 C25 C29 C24 -59.5(7) . . . . ? C27 C22 C30 C24 -58.1(7) . . . . ? C4 C22 C30 C24 179.0(5) . . . . ? C26 C22 C30 C24 59.4(7) . . . . ? C28 C24 C30 C22 -60.6(7) . . . . ? C29 C24 C30 C22 59.5(7) . . . . ? C27 C25 C31 C23 -60.3(7) . . . . ? C29 C25 C31 C23 59.6(7) . . . . ? C26 C23 C31 C25 60.3(8) . . . . ? C28 C23 C31 C25 -59.6(7) . . . . ? C12 C11 C33 C37 10.9(10) . . . . ? C10 C11 C33 C37 -172.7(7) . . . . ? C12 C11 C33 C38 132.2(7) . . . . ? C10 C11 C33 C38 -51.4(9) . . . . ? C12 C11 C33 C41 -107.4(8) . . . . ? C10 C11 C33 C41 69.0(8) . . . . ? C42 C34 C37 C33 -59.7(9) . . . . ? C39 C34 C37 C33 60.8(9) . . . . ? C11 C33 C37 C34 -177.7(7) . . . . ? C38 C33 C37 C34 56.9(8) . . . . ? C41 C33 C37 C34 -59.1(9) . . . . ? C40 C36 C38 C33 -58.5(9) . . . . ? C42 C36 C38 C33 62.3(8) . . . . ? C11 C33 C38 C36 176.1(6) . . . . ? C37 C33 C38 C36 -58.5(8) . . . . ? C41 C33 C38 C36 56.4(8) . . . . ? C40 C35 C39 C34 -60.5(8) . . . . ? C41 C35 C39 C34 61.3(8) . . . . ? C42 C34 C39 C35 60.6(8) . . . . ? C37 C34 C39 C35 -60.0(9) . . . . ? C39 C35 C40 C36 60.0(8) . . . . ? C41 C35 C40 C36 -61.3(8) . . . . ? C42 C36 C40 C35 -59.7(8) . . . . ? C38 C36 C40 C35 59.8(9) . . . . ? C40 C35 C41 C33 60.1(8) . . . . ? C39 C35 C41 C33 -61.2(8) . . . . ? C11 C33 C41 C35 -179.6(6) . . . . ? C37 C33 C41 C35 58.0(8) . . . . ? C38 C33 C41 C35 -56.3(7) . . . . ? C37 C34 C42 C36 59.8(8) . . . . ? C39 C34 C42 C36 -59.8(8) . . . . ? C40 C36 C42 C34 59.4(8) . . . . ? C38 C36 C42 C34 -60.8(8) . . . . ? C19 C18 C44 C52 -114.1(7) . . . . ? C17 C18 C44 C52 61.3(8) . . . . ? C19 C18 C44 C48 5.1(9) . . . . ? C17 C18 C44 C48 -179.6(6) . . . . ? C19 C18 C44 C49 124.1(7) . . . . ? C17 C18 C44 C49 -60.6(9) . . . . ? C50 C45 C48 C44 58.5(8) . . . . ? C53 C45 C48 C44 -59.3(8) . . . . ? C18 C44 C48 C45 -179.6(6) . . . . ? C52 C44 C48 C45 -58.2(7) . . . . ? C49 C44 C48 C45 57.6(8) . . . . ? C51 C47 C49 C44 -58.7(8) . . . . ? C53 C47 C49 C44 61.9(8) . . . . ? C18 C44 C49 C47 178.8(6) . . . . ? C52 C44 C49 C47 55.9(7) . . . . ? C48 C44 C49 C47 -58.6(8) . . . . ? C52 C46 C50 C45 58.8(8) . . . . ? C51 C46 C50 C45 -60.5(8) . . . . ? C48 C45 C50 C46 -57.8(8) . . . . ? C53 C45 C50 C46 60.9(7) . . . . ? C49 C47 C51 C46 60.3(7) . . . . ? C53 C47 C51 C46 -59.7(7) . . . . ? C50 C46 C51 C47 59.1(8) . . . . ? C52 C46 C51 C47 -60.2(8) . . . . ? C18 C44 C52 C46 -179.9(5) . . . . ? C48 C44 C52 C46 57.9(7) . . . . ? C49 C44 C52 C46 -56.0(7) . . . . ? C50 C46 C52 C44 -59.9(7) . . . . ? C51 C46 C52 C44 58.9(8) . . . . ? C51 C47 C53 C45 60.4(8) . . . . ? C49 C47 C53 C45 -60.2(8) . . . . ? C48 C45 C53 C47 58.7(8) . . . . ? C50 C45 C53 C47 -59.7(8) . . . . ? C69 N2 C55 C56 52.8(7) . . . . ? C62 N2 C55 C56 172.5(5) . . . . ? U2 N2 C55 C56 -71.9(6) . . . . ? N2 C55 C56 C61 -128.1(6) . . . . ? N2 C55 C56 C57 55.9(8) . . . . ? U2 O4 C57 C56 -21.9(10) . . . . ? U2 O4 C57 C58 157.7(5) . . . . ? C61 C56 C57 O4 178.3(5) . . . . ? C55 C56 C57 O4 -5.7(8) . . . . ? C61 C56 C57 C58 -1.3(9) . . . . ? C55 C56 C57 C58 174.7(5) . . . . ? O4 C57 C58 C59 -178.6(5) . . . . ? C56 C57 C58 C59 1.0(8) . . . . ? O4 C57 C58 C76 0.9(9) . . . . ? C56 C57 C58 C76 -179.6(6) . . . . ? C57 C58 C59 C60 -0.8(9) . . . . ? C76 C58 C59 C60 179.8(6) . . . . ? C58 C59 C60 C61 0.8(10) . . . . ? C58 C59 C60 C86 -178.6(6) . . . . ? C59 C60 C61 C56 -1.0(9) . . . . ? C86 C60 C61 C56 178.4(6) . . . . ? C57 C56 C61 C60 1.3(9) . . . . ? C55 C56 C61 C60 -174.8(6) . . . . ? C55 N2 C62 C63 -168.9(6) . . . . ? C69 N2 C62 C63 -50.3(8) . . . . ? U2 N2 C62 C63 74.5(6) . . . . ? N2 C62 C63 C68 121.6(8) . . . . ? N2 C62 C63 C64 -60.5(10) . . . . ? U2 O5 C64 C63 32.5(14) . . . . ? U2 O5 C64 C65 -146.0(7) . . . . ? C68 C63 C64 O5 -177.5(8) . . . . ? C62 C63 C64 O5 4.6(12) . . . . ? C68 C63 C64 C65 1.1(13) . . . . ? C62 C63 C64 C65 -176.8(8) . . . . ? O5 C64 C65 C66 176.9(8) . . . . ? C63 C64 C65 C66 -1.6(13) . . . . ? O5 C64 C65 C87 -1.3(14) . . . . ? C63 C64 C65 C87 -179.7(8) . . . . ? C64 C65 C66 C67 -0.9(14) . . . . ? C87 C65 C66 C67 177.3(8) . . . . ? C65 C66 C67 C68 3.8(14) . . . . ? C65 C66 C67 C97 -179.3(9) . . . . ? C66 C67 C68 C63 -4.2(13) . . . . ? C97 C67 C68 C63 178.9(8) . . . . ? C64 C63 C68 C67 1.9(13) . . . . ? C62 C63 C68 C67 179.8(8) . . . . ? C55 N2 C69 C70 -85.7(10) . . . . ? C62 N2 C69 C70 158.7(9) . . . . ? U2 N2 C69 C70 36.9(10) . . . . ? C55 N2 C69 C170 -150.8(8) . . . . ? C62 N2 C69 C170 93.7(9) . . . . ? U2 N2 C69 C170 -28.2(9) . . . . ? N2 C69 C70 C71 -61.1(15) . . . . ? C170 C69 C70 C71 46.3(11) . . . . ? N2 C69 C70 C75 129.5(10) . . . . ? C170 C69 C70 C75 -123.2(14) . . . . ? U2 O6 C71 C70 53.9(15) . . . . ? U2 O6 C71 C72 -125.4(11) . . . . ? C69 C70 C71 O6 16.3(18) . . . . ? C75 C70 C71 O6 -174.3(11) . . . . ? C69 C70 C71 C72 -164.4(11) . . . . ? C75 C70 C71 C72 4.9(19) . . . . ? O6 C71 C72 C73 172.2(12) . . . . ? C70 C71 C72 C73 -7.1(18) . . . . ? O6 C71 C72 C98 -9.9(19) . . . . ? C70 C71 C72 C98 170.8(11) . . . . ? C71 C72 C73 C74 2(2) . . . . ? C98 C72 C73 C74 -175.8(13) . . . . ? C72 C73 C74 C75 5(2) . . . . ? C72 C73 C74 C108 176.1(16) . . . . ? C73 C74 C75 C70 -7(2) . . . . ? C108 C74 C75 C70 -178.7(15) . . . . ? C69 C70 C75 C74 172.3(14) . . . . ? C71 C70 C75 C74 3(2) . . . . ? C59 C58 C76 C84 -126.2(6) . . . . ? C57 C58 C76 C84 54.4(8) . . . . ? C59 C58 C76 C81 112.5(7) . . . . ? C57 C58 C76 C81 -66.9(7) . . . . ? C59 C58 C76 C80 -7.0(8) . . . . ? C57 C58 C76 C80 173.6(5) . . . . ? C82 C77 C80 C76 59.4(7) . . . . ? C85 C77 C80 C76 -60.3(7) . . . . ? C58 C76 C80 C77 180.0(5) . . . . ? C84 C76 C80 C77 -58.3(7) . . . . ? C81 C76 C80 C77 59.0(7) . . . . ? C85 C79 C81 C76 60.3(7) . . . . ? C83 C79 C81 C76 -61.1(7) . . . . ? C58 C76 C81 C79 -179.7(6) . . . . ? C84 C76 C81 C79 57.8(7) . . . . ? C80 C76 C81 C79 -58.1(7) . . . . ? C80 C77 C82 C78 -59.4(7) . . . . ? C85 C77 C82 C78 60.2(7) . . . . ? C83 C78 C82 C77 -59.6(7) . . . . ? C84 C78 C82 C77 60.1(7) . . . . ? C81 C79 C83 C78 62.2(7) . . . . ? C85 C79 C83 C78 -59.6(7) . . . . ? C82 C78 C83 C79 58.8(7) . . . . ? C84 C78 C83 C79 -60.4(7) . . . . ? C58 C76 C84 C78 -178.4(6) . . . . ? C81 C76 C84 C78 -56.4(7) . . . . ? C80 C76 C84 C78 59.9(7) . . . . ? C83 C78 C84 C76 58.3(8) . . . . ? C82 C78 C84 C76 -61.9(7) . . . . ? C81 C79 C85 C77 -60.1(8) . . . . ? C83 C79 C85 C77 60.9(8) . . . . ? C82 C77 C85 C79 -61.0(7) . . . . ? C80 C77 C85 C79 59.3(8) . . . . ? C66 C65 C87 C91 -105.1(9) . . . . ? C64 C65 C87 C91 73.0(10) . . . . ? C66 C65 C87 C95 133.8(8) . . . . ? C64 C65 C87 C95 -48.1(11) . . . . ? C66 C65 C87 C92 13.8(11) . . . . ? C64 C65 C87 C92 -168.1(8) . . . . ? C93 C88 C91 C87 59.8(8) . . . . ? C96 C88 C91 C87 -60.4(8) . . . . ? C65 C87 C91 C88 179.7(6) . . . . ? C95 C87 C91 C88 -57.8(8) . . . . ? C92 C87 C91 C88 58.0(8) . . . . ? C94 C90 C92 C87 -59.3(8) . . . . ? C96 C90 C92 C87 61.2(8) . . . . ? C65 C87 C92 C90 -179.3(6) . . . . ? C91 C87 C92 C90 -59.3(8) . . . . ? C95 C87 C92 C90 58.1(8) . . . . ? C96 C88 C93 C89 59.6(8) . . . . ? C91 C88 C93 C89 -61.0(8) . . . . ? C94 C89 C93 C88 -59.3(8) . . . . ? C95 C89 C93 C88 59.9(8) . . . . ? C96 C90 C94 C89 -60.1(8) . . . . ? C92 C90 C94 C89 59.4(8) . . . . ? C93 C89 C94 C90 59.1(8) . . . . ? C95 C89 C94 C90 -60.2(8) . . . . ? C65 C87 C95 C89 177.6(6) . . . . ? C91 C87 C95 C89 56.6(8) . . . . ? C92 C87 C95 C89 -59.5(8) . . . . ? C93 C89 C95 C87 -57.4(8) . . . . ? C94 C89 C95 C87 61.8(8) . . . . ? C93 C88 C96 C90 -59.0(8) . . . . ? C91 C88 C96 C90 60.9(8) . . . . ? C94 C90 C96 C88 60.0(8) . . . . ? C92 C90 C96 C88 -60.8(8) . . . . ? C71 C72 C98 C102 -176.9(12) . . . . ? C73 C72 C98 C102 0.9(16) . . . . ? C71 C72 C98 C106 61.1(16) . . . . ? C73 C72 C98 C106 -121.0(13) . . . . ? C71 C72 C98 C103 -58.2(14) . . . . ? C73 C72 C98 C103 119.6(13) . . . . ? C72 C98 C102 C99 176.0(11) . . . . ? C106 C98 C102 C99 -59.3(14) . . . . ? C103 C98 C102 C99 57.5(14) . . . . ? C107 C99 C102 C98 -58.9(15) . . . . ? C104 C99 C102 C98 61.8(14) . . . . ? C107 C101 C103 C98 59.3(14) . . . . ? C105 C101 C103 C98 -59.0(13) . . . . ? C102 C98 C103 C101 -58.9(13) . . . . ? C72 C98 C103 C101 -179.9(10) . . . . ? C106 C98 C103 C101 57.9(13) . . . . ? C106 C100 C104 C99 60.7(15) . . . . ? C105 C100 C104 C99 -57.6(16) . . . . ? C107 C99 C104 C100 58.2(16) . . . . ? C102 C99 C104 C100 -61.7(15) . . . . ? C104 C100 C105 C101 59.1(15) . . . . ? C106 C100 C105 C101 -59.6(14) . . . . ? C103 C101 C105 C100 59.7(14) . . . . ? C107 C101 C105 C100 -58.9(14) . . . . ? C104 C100 C106 C98 -59.2(15) . . . . ? C105 C100 C106 C98 60.3(15) . . . . ? C102 C98 C106 C100 58.1(15) . . . . ? C72 C98 C106 C100 -177.8(11) . . . . ? C103 C98 C106 C100 -58.7(14) . . . . ? C104 C99 C107 C101 -59.9(16) . . . . ? C102 C99 C107 C101 58.9(16) . . . . ? C103 C101 C107 C99 -59.5(16) . . . . ? C105 C101 C107 C99 59.7(15) . . . . ? O7 U2 O106 C171 90.2(14) . . . . ? O6 U2 O106 C171 -15.3(11) . . . . ? O4 U2 O106 C171 129.4(11) . . . . ? O5 U2 O106 C171 -19.0(11) . . . . ? O8 U2 O106 C171 -159.6(10) . . . . ? O9 U2 O106 C171 -95.8(11) . . . . ? N2 U2 O106 C171 54.4(11) . . . . ? U1 U2 O106 C171 -180.0(9) . . . . ? C70 C69 C170 C171 -60.9(14) . . . . ? N2 C69 C170 C171 49.1(17) . . . . ? C70 C69 C170 C175 117.6(13) . . . . ? N2 C69 C170 C175 -132.3(10) . . . . ? U2 O106 C171 C170 -54.9(17) . . . . ? U2 O106 C171 C172 131.8(12) . . . . ? C175 C170 C171 O106 175.8(12) . . . . ? C69 C170 C171 O106 -6(2) . . . . ? C175 C170 C171 C172 -11(2) . . . . ? C69 C170 C171 C172 168.0(12) . . . . ? O106 C171 C172 C173 -176.7(13) . . . . ? C170 C171 C172 C173 10(2) . . . . ? O106 C171 C172 C198 4(2) . . . . ? C170 C171 C172 C198 -169.0(13) . . . . ? C171 C172 C173 C174 -4(2) . . . . ? C198 C172 C173 C174 175.5(13) . . . . ? C172 C173 C174 C175 -3(2) . . . . ? C172 C173 C174 C208 178.9(13) . . . . ? C173 C174 C175 C170 2.5(19) . . . . ? C208 C174 C175 C170 -179.0(13) . . . . ? C208 C174 C175 C170 -171.2(16) 2_675 . . . ? C171 C170 C175 C174 4(2) . . . . ? C69 C170 C175 C174 -174.6(11) . . . . ? C173 C172 C198 C206 -114.6(14) . . . . ? C171 C172 C198 C206 64.5(17) . . . . ? C173 C172 C198 C203 5.4(18) . . . . ? C171 C172 C198 C203 -175.4(12) . . . . ? C173 C172 C198 C202 123.8(14) . . . . ? C171 C172 C198 C202 -57.1(18) . . . . ? C207 C199 C202 C198 62.4(16) . . . . ? C204 C199 C202 C198 -58.7(15) . . . . ? C172 C198 C202 C199 -180.0(12) . . . . ? C206 C198 C202 C199 56.8(15) . . . . ? C203 C198 C202 C199 -58.5(15) . . . . ? C207 C201 C203 C198 -58.7(15) . . . . ? C205 C201 C203 C198 59.6(15) . . . . ? C172 C198 C203 C201 179.5(12) . . . . ? C206 C198 C203 C201 -58.5(15) . . . . ? C202 C198 C203 C201 57.3(15) . . . . ? C205 C200 C204 C199 61.8(14) . . . . ? C206 C200 C204 C199 -59.6(15) . . . . ? C207 C199 C204 C200 -62.6(15) . . . . ? C202 C199 C204 C200 59.4(15) . . . . ? C204 C200 C205 C201 -61.1(15) . . . . ? C206 C200 C205 C201 61.3(16) . . . . ? C207 C201 C205 C200 59.5(15) . . . . ? C203 C201 C205 C200 -59.9(15) . . . . ? C204 C200 C206 C198 60.5(15) . . . . ? C205 C200 C206 C198 -60.3(15) . . . . ? C172 C198 C206 C200 179.3(11) . . . . ? C203 C198 C206 C200 57.3(14) . . . . ? C202 C198 C206 C200 -56.9(14) . . . . ? C202 C199 C207 C201 -60.6(15) . . . . ? C204 C199 C207 C201 61.4(14) . . . . ? C203 C201 C207 C199 57.7(15) . . . . ? C205 C201 C207 C199 -59.7(15) . . . . ? U2 O9 N3 C113 -110.3(6) . . . . ? U2 O9 N3 C109 69.3(8) . . . . ? O9 N3 C109 C110 177.4(7) . . . . ? C113 N3 C109 C110 -3.0(11) . . . . ? N3 C109 C110 C111 2.0(13) . . . . ? C109 C110 C111 C112 0.4(14) . . . . ? C110 C111 C112 C113 -1.9(14) . . . . ? O9 N3 C113 C112 -178.8(7) . . . . ? C109 N3 C113 C112 1.6(11) . . . . ? C111 C112 C113 N3 1.0(13) . . . . ? C114 O10 C115 C116 174.5(8) . . . . ? O10 C115 C116 O11 63.3(11) . . . . ? C115 C116 O11 C117 -179.6(9) . . . . ? C118 O12 C119 C120 -167.2(19) . . . . ? O12 C119 C120 O13 -66(3) . . . . ? C119 C120 O13 C121 -112(3) . . . . ? C122 O14 C123 C124 178.8(17) . . . . ? O14 C123 C124 O15 70(3) . . . . ? C123 C124 O15 C125 173(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 4.288 _refine_diff_density_min -2.099 _refine_diff_density_rms 0.172 #===END OF ALL DATA