# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_sf1104 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C112 H142 N2 O8 Se2 U2, 2(C4 H10 O2)' _chemical_formula_sum 'C120 H162 N2 O12 Se2 U2' _chemical_formula_weight 2458.50 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 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 14.6186(1) _cell_length_b 14.8584(1) _cell_length_c 27.0913(3) _cell_angle_alpha 90.0175(5) _cell_angle_beta 93.0811(5) _cell_angle_gamma 116.8421(4) _cell_volume 5240.86(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9809 _cell_measurement_theta_min 2.64 _cell_measurement_theta_max 29.13 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.558 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2488 _exptl_absorpt_coefficient_mu 3.844 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.574 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2008' _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 Smart APEX II' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 83.33 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 109240 _diffrn_reflns_av_R_equivalents 0.0502 _diffrn_reflns_av_sigmaI/netI 0.0506 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 29.57 _reflns_number_total 26524 _reflns_number_gt 21281 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0235P)^2^+1.7464P] 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 26524 _refine_ls_number_parameters 1292 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0457 _refine_ls_R_factor_gt 0.0299 _refine_ls_wR_factor_ref 0.0616 _refine_ls_wR_factor_gt 0.0571 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _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 0.298530(7) 0.223607(8) 0.309401(4) 0.00936(3) Uani 1 1 d . . . U2 U 0.201395(7) 0.336718(8) 0.153848(4) 0.00959(3) Uani 1 1 d . . . Se1 Se 0.29728(2) 0.40076(2) 0.259844(11) 0.01561(6) Uani 1 1 d . . . Se2 Se 0.37134(2) 0.32177(2) 0.210370(11) 0.01470(7) Uani 1 1 d . . . O1 O 0.41686(14) 0.17750(15) 0.29916(7) 0.0129(4) Uani 1 1 d . . . O2 O 0.16007(14) 0.19745(15) 0.34562(7) 0.0124(4) Uani 1 1 d . . . O3 O 0.37906(14) 0.30081(15) 0.37577(7) 0.0143(4) Uani 1 1 d . . . O4 O 0.17486(13) 0.20182(15) 0.11087(7) 0.0109(4) Uani 1 1 d . . . O5 O 0.15683(14) 0.45401(15) 0.17093(7) 0.0121(4) Uani 1 1 d . . . O6 O 0.28233(14) 0.42173(15) 0.09335(7) 0.0123(4) Uani 1 1 d . . . O7 O 0.16308(14) 0.08711(15) 0.25200(7) 0.0140(4) Uani 1 1 d . . . O8 O 0.05967(14) 0.20475(15) 0.20056(7) 0.0132(4) Uani 1 1 d . . . N1 N 0.26162(16) 0.07510(18) 0.36838(9) 0.0108(5) Uani 1 1 d . . . N2 N 0.05827(16) 0.31726(18) 0.08725(9) 0.0107(5) Uani 1 1 d . . . C1 C 0.3075(2) 0.0092(2) 0.35213(11) 0.0129(6) Uani 1 1 d . . . H1A H 0.2791 -0.0164 0.3182 0.015 Uiso 1 1 calc R . . H1B H 0.2840 -0.0498 0.3737 0.015 Uiso 1 1 calc R . . C2 C 0.4228(2) 0.0555(2) 0.35219(10) 0.0124(6) Uani 1 1 d . . . C3 C 0.4757(2) 0.1384(2) 0.32250(10) 0.0119(6) Uani 1 1 d . . . C4 C 0.5828(2) 0.1762(2) 0.31889(11) 0.0125(6) Uani 1 1 d . . . C5 C 0.6303(2) 0.1285(2) 0.34774(11) 0.0175(7) Uani 1 1 d . . . H5A H 0.7023 0.1528 0.3460 0.021 Uiso 1 1 calc R . . C6 C 0.5798(2) 0.0486(2) 0.37845(12) 0.0182(7) Uani 1 1 d . . . C7 C 0.4745(2) 0.0118(2) 0.37933(11) 0.0160(6) Uani 1 1 d . . . H7A H 0.4370 -0.0446 0.3990 0.019 Uiso 1 1 calc R . . C8 C 0.1478(2) 0.0061(2) 0.36467(11) 0.0134(6) Uani 1 1 d . . . H8A H 0.1255 -0.0097 0.3292 0.016 Uiso 1 1 calc R . . H8B H 0.1359 -0.0581 0.3804 0.016 Uiso 1 1 calc R . . C9 C 0.0800(2) 0.0444(2) 0.38736(11) 0.0127(6) Uani 1 1 d . . . C10 C 0.0922(2) 0.1420(2) 0.37905(10) 0.0118(6) Uani 1 1 d . . . C11 C 0.0356(2) 0.1797(2) 0.40582(10) 0.0118(6) Uani 1 1 d . . . C12 C -0.0417(2) 0.1106(2) 0.43407(11) 0.0143(6) Uani 1 1 d . . . H12A H -0.0828 0.1336 0.4510 0.017 Uiso 1 1 calc R . . C13 C -0.0616(2) 0.0108(2) 0.43875(11) 0.0144(6) Uani 1 1 d . . . C14 C 0.0031(2) -0.0204(2) 0.41680(11) 0.0144(6) Uani 1 1 d . . . H14A H -0.0050 -0.0868 0.4219 0.017 Uiso 1 1 calc R . . C15 C 0.2955(2) 0.1110(2) 0.42062(10) 0.0133(6) Uani 1 1 d . . . H15A H 0.2850 0.0516 0.4406 0.016 Uiso 1 1 calc R . . H15B H 0.2494 0.1376 0.4326 0.016 Uiso 1 1 calc R . . C16 C 0.4052(2) 0.1909(2) 0.43140(11) 0.0134(6) Uani 1 1 d . . . C17 C 0.4395(2) 0.2873(2) 0.41197(10) 0.0132(6) Uani 1 1 d . . . C18 C 0.5335(2) 0.3683(2) 0.42890(11) 0.0144(6) Uani 1 1 d . . . C19 C 0.5944(2) 0.3450(2) 0.46269(12) 0.0183(7) Uani 1 1 d . . . H19A H 0.6592 0.3974 0.4741 0.022 Uiso 1 1 calc R . . C20 C 0.5649(2) 0.2483(2) 0.48056(12) 0.0207(7) Uani 1 1 d . . . C21 C 0.4687(2) 0.1729(2) 0.46560(11) 0.0157(6) Uani 1 1 d . . . H21A H 0.4457 0.1077 0.4790 0.019 Uiso 1 1 calc R . . C22 C 0.6522(2) 0.2600(2) 0.28567(11) 0.0120(6) Uani 1 1 d . . . C23 C 0.8147(2) 0.4266(2) 0.28453(11) 0.0164(6) Uani 1 1 d . . . H23A H 0.8709 0.4801 0.3059 0.020 Uiso 1 1 calc R . . C24 C 0.7755(2) 0.2979(2) 0.21673(11) 0.0166(7) Uani 1 1 d . . . H24A H 0.8059 0.2672 0.1939 0.020 Uiso 1 1 calc R . . C25 C 0.6702(2) 0.3908(2) 0.22171(11) 0.0165(7) Uani 1 1 d . . . H25A H 0.6315 0.4208 0.2020 0.020 Uiso 1 1 calc R . . C26 C 0.7408(2) 0.3445(2) 0.31719(11) 0.0152(6) Uani 1 1 d . . . H26A H 0.7120 0.3751 0.3404 0.018 Uiso 1 1 calc R . . H26B H 0.7791 0.3150 0.3370 0.018 Uiso 1 1 calc R . . C27 C 0.5970(2) 0.3095(2) 0.25487(11) 0.0131(6) Uani 1 1 d . . . H27A H 0.5400 0.2572 0.2340 0.016 Uiso 1 1 calc R . . H27B H 0.5670 0.3403 0.2773 0.016 Uiso 1 1 calc R . . C28 C 0.8613(2) 0.3799(2) 0.24935(11) 0.0189(7) Uani 1 1 d . . . H28A H 0.9095 0.4328 0.2284 0.023 Uiso 1 1 calc R . . H28B H 0.9000 0.3504 0.2687 0.023 Uiso 1 1 calc R . . C29 C 0.7176(2) 0.3451(2) 0.18644(11) 0.0185(7) Uani 1 1 d . . . H29A H 0.6629 0.2929 0.1646 0.022 Uiso 1 1 calc R . . H29B H 0.7655 0.3983 0.1655 0.022 Uiso 1 1 calc R . . C30 C 0.7008(2) 0.2159(2) 0.24903(11) 0.0163(6) Uani 1 1 d . . . H30A H 0.7377 0.1840 0.2679 0.020 Uiso 1 1 calc R . . H30B H 0.6456 0.1632 0.2276 0.020 Uiso 1 1 calc R . . C31 C 0.7567(2) 0.4737(2) 0.25382(12) 0.0182(7) Uani 1 1 d . . . H31A H 0.7276 0.5057 0.2761 0.022 Uiso 1 1 calc R . . H31B H 0.8045 0.5262 0.2326 0.022 Uiso 1 1 calc R . . C32 C 0.6367(3) 0.0033(3) 0.40913(14) 0.0332(9) Uani 1 1 d . . . H32A H 0.6251 0.0077 0.4441 0.050 Uiso 1 1 calc R . . H32B H 0.7103 0.0402 0.4042 0.050 Uiso 1 1 calc R . . H32C H 0.6116 -0.0677 0.3990 0.050 Uiso 1 1 calc R . . C33 C 0.0616(2) 0.2914(2) 0.40759(10) 0.0121(6) Uani 1 1 d . . . C34 C 0.2029(2) 0.4661(2) 0.43156(11) 0.0174(7) Uani 1 1 d . . . H34A H 0.2757 0.5046 0.4449 0.021 Uiso 1 1 calc R . . C35 C 0.0210(2) 0.4255(2) 0.44444(12) 0.0188(7) Uani 1 1 d . . . H35A H -0.0258 0.4367 0.4665 0.023 Uiso 1 1 calc R . . C36 C 0.0810(2) 0.4437(2) 0.35899(12) 0.0216(7) Uani 1 1 d . . . H36A H 0.0741 0.4675 0.3251 0.026 Uiso 1 1 calc R . . C37 C 0.1739(2) 0.3536(2) 0.42901(11) 0.0142(6) Uani 1 1 d . . . H37A H 0.1813 0.3304 0.4626 0.017 Uiso 1 1 calc R . . H37B H 0.2212 0.3424 0.4079 0.017 Uiso 1 1 calc R . . C38 C 0.0512(2) 0.3313(2) 0.35621(11) 0.0159(6) Uani 1 1 d . . . H38A H 0.0960 0.3195 0.3336 0.019 Uiso 1 1 calc R . . H38B H -0.0206 0.2938 0.3426 0.019 Uiso 1 1 calc R . . C39 C 0.1322(2) 0.4845(2) 0.46566(11) 0.0178(7) Uani 1 1 d . . . H39A H 0.1392 0.4617 0.4993 0.021 Uiso 1 1 calc R . . H39B H 0.1514 0.5575 0.4678 0.021 Uiso 1 1 calc R . . C40 C 0.0102(2) 0.4623(3) 0.39291(12) 0.0232(7) Uani 1 1 d . . . H40A H 0.0292 0.5352 0.3946 0.028 Uiso 1 1 calc R . . H40B H -0.0619 0.4256 0.3795 0.028 Uiso 1 1 calc R . . C41 C -0.0082(2) 0.3131(2) 0.44162(12) 0.0176(7) Uani 1 1 d . . . H41A H -0.0806 0.2751 0.4288 0.021 Uiso 1 1 calc R . . H41B H -0.0022 0.2894 0.4752 0.021 Uiso 1 1 calc R . . C42 C 0.1919(2) 0.5016(2) 0.37955(12) 0.0200(7) Uani 1 1 d . . . H42A H 0.2120 0.5748 0.3808 0.024 Uiso 1 1 calc R . . H42B H 0.2379 0.4902 0.3576 0.024 Uiso 1 1 calc R . . C43 C -0.1489(2) -0.0612(2) 0.46807(12) 0.0200(7) Uani 1 1 d . . . H43A H -0.1739 -0.0229 0.4881 0.030 Uiso 1 1 calc R . . H43B H -0.1246 -0.0997 0.4898 0.030 Uiso 1 1 calc R . . H43C H -0.2049 -0.1077 0.4454 0.030 Uiso 1 1 calc R . . C44 C 0.5643(2) 0.4767(2) 0.41337(11) 0.0135(6) Uani 1 1 d . . . C45 C 0.6936(2) 0.6611(2) 0.42707(12) 0.0205(7) Uani 1 1 d . . . H45A H 0.7591 0.7074 0.4458 0.025 Uiso 1 1 calc R . . C46 C 0.5085(2) 0.6162(2) 0.41219(12) 0.0178(7) Uani 1 1 d . . . H46A H 0.4524 0.6334 0.4207 0.021 Uiso 1 1 calc R . . C47 C 0.6086(2) 0.6003(2) 0.34352(12) 0.0205(7) Uani 1 1 d . . . H47A H 0.6176 0.6073 0.3072 0.025 Uiso 1 1 calc R . . C48 C 0.6652(2) 0.5524(2) 0.44094(12) 0.0185(7) Uani 1 1 d . . . H48A H 0.6576 0.5458 0.4770 0.022 Uiso 1 1 calc R . . H48B H 0.7214 0.5362 0.4328 0.022 Uiso 1 1 calc R . . C49 C 0.5800(2) 0.4913(2) 0.35752(11) 0.0183(7) Uani 1 1 d . . . H49A H 0.6352 0.4742 0.3487 0.022 Uiso 1 1 calc R . . H49B H 0.5160 0.4450 0.3385 0.022 Uiso 1 1 calc R . . C50 C 0.6084(2) 0.6881(2) 0.44066(12) 0.0200(7) Uani 1 1 d . . . H50A H 0.5997 0.6817 0.4767 0.024 Uiso 1 1 calc R . . H50B H 0.6269 0.7587 0.4319 0.024 Uiso 1 1 calc R . . C51 C 0.5225(2) 0.6270(2) 0.35668(12) 0.0211(7) Uani 1 1 d . . . H51A H 0.5405 0.6971 0.3473 0.025 Uiso 1 1 calc R . . H51B H 0.4576 0.5814 0.3381 0.025 Uiso 1 1 calc R . . C52 C 0.4795(2) 0.5073(2) 0.42620(11) 0.0145(6) Uani 1 1 d . . . H52A H 0.4139 0.4614 0.4083 0.017 Uiso 1 1 calc R . . H52B H 0.4693 0.5001 0.4621 0.017 Uiso 1 1 calc R . . C53 C 0.7088(2) 0.6730(3) 0.37172(12) 0.0242(8) Uani 1 1 d . . . H53A H 0.7653 0.6575 0.3632 0.029 Uiso 1 1 calc R . . H53B H 0.7271 0.7433 0.3625 0.029 Uiso 1 1 calc R . . C54 C 0.6357(3) 0.2278(3) 0.51623(14) 0.0328(9) Uani 1 1 d . . . H54A H 0.6040 0.1560 0.5238 0.049 Uiso 1 1 calc R . . H54B H 0.6480 0.2680 0.5468 0.049 Uiso 1 1 calc R . . H54C H 0.7011 0.2461 0.5013 0.049 Uiso 1 1 calc R . . C55 C 0.0007(2) 0.2084(2) 0.07055(11) 0.0121(6) Uani 1 1 d . . . H55A H -0.0218 0.1664 0.1001 0.014 Uiso 1 1 calc R . . H55B H -0.0618 0.1990 0.0504 0.014 Uiso 1 1 calc R . . C56 C 0.0611(2) 0.1713(2) 0.04080(11) 0.0122(6) Uani 1 1 d . . . C57 C 0.1475(2) 0.1668(2) 0.06312(10) 0.0117(6) Uani 1 1 d . . . C58 C 0.2010(2) 0.1259(2) 0.03624(11) 0.0123(6) Uani 1 1 d . . . C59 C 0.1661(2) 0.0961(2) -0.01290(10) 0.0124(6) Uani 1 1 d . . . H59A H 0.2010 0.0681 -0.0314 0.015 Uiso 1 1 calc R . . C60 C 0.0839(2) 0.1047(2) -0.03645(11) 0.0133(6) Uani 1 1 d . . . C61 C 0.0306(2) 0.1413(2) -0.00845(11) 0.0136(6) Uani 1 1 d . . . H61A H -0.0276 0.1460 -0.0231 0.016 Uiso 1 1 calc R . . C62 C -0.0190(2) 0.3385(2) 0.11255(11) 0.0145(6) Uani 1 1 d . . . H62A H -0.0827 0.3129 0.0908 0.017 Uiso 1 1 calc R . . H62B H -0.0358 0.2997 0.1433 0.017 Uiso 1 1 calc R . . C63 C 0.0127(2) 0.4471(2) 0.12572(11) 0.0132(6) Uani 1 1 d . . . C64 C 0.1003(2) 0.5023(2) 0.15705(11) 0.0119(6) Uani 1 1 d . . . C65 C 0.1254(2) 0.6025(2) 0.17150(11) 0.0137(6) Uani 1 1 d . . . C66 C 0.0602(2) 0.6413(2) 0.15196(12) 0.0187(7) Uani 1 1 d . . . H66A H 0.0756 0.7086 0.1612 0.022 Uiso 1 1 calc R . . C67 C -0.0251(2) 0.5884(2) 0.12007(11) 0.0172(7) Uani 1 1 d . . . C68 C -0.0487(2) 0.4900(2) 0.10759(11) 0.0147(6) Uani 1 1 d . . . H68A H -0.1076 0.4513 0.0863 0.018 Uiso 1 1 calc R . . C69 C 0.0948(2) 0.3802(2) 0.04287(10) 0.0124(6) Uani 1 1 d . . . H69A H 0.0351 0.3847 0.0261 0.015 Uiso 1 1 calc R . . H69B H 0.1177 0.3437 0.0198 0.015 Uiso 1 1 calc R . . C70 C 0.1803(2) 0.4862(2) 0.05040(10) 0.0119(6) Uani 1 1 d . . . C71 C 0.2768(2) 0.5023(2) 0.07183(10) 0.0109(6) Uani 1 1 d . . . C72 C 0.3622(2) 0.5969(2) 0.07124(10) 0.0108(6) Uani 1 1 d . . . C73 C 0.3461(2) 0.6747(2) 0.05034(10) 0.0120(6) Uani 1 1 d . . . H73A H 0.4029 0.7398 0.0498 0.014 Uiso 1 1 calc R . . C74 C 0.2511(2) 0.6620(2) 0.03017(11) 0.0135(6) Uani 1 1 d . . . C75 C 0.1692(2) 0.5664(2) 0.03029(11) 0.0144(6) Uani 1 1 d . . . H75A H 0.1040 0.5557 0.0163 0.017 Uiso 1 1 calc R . . C76 C 0.2926(2) 0.1128(2) 0.05901(11) 0.0142(6) Uani 1 1 d . . . C77 C 0.4225(2) 0.0463(3) 0.04730(12) 0.0236(8) Uani 1 1 d . . . H77A H 0.4466 0.0118 0.0233 0.028 Uiso 1 1 calc R . . C78 C 0.3518(2) 0.0358(2) 0.12980(11) 0.0156(6) Uani 1 1 d . . . H78A H 0.3293 -0.0053 0.1600 0.019 Uiso 1 1 calc R . . C79 C 0.4736(2) 0.2034(3) 0.09843(13) 0.0224(7) Uani 1 1 d . . . H79A H 0.5312 0.2710 0.1082 0.027 Uiso 1 1 calc R . . C80 C 0.3315(2) 0.0586(3) 0.02312(11) 0.0188(7) Uani 1 1 d . . . H80A H 0.2751 -0.0087 0.0135 0.023 Uiso 1 1 calc R . . H80B H 0.3531 0.0981 -0.0072 0.023 Uiso 1 1 calc R . . C81 C 0.3831(2) 0.2166(2) 0.07381(12) 0.0176(7) Uani 1 1 d . . . H81A H 0.4057 0.2577 0.0440 0.021 Uiso 1 1 calc R . . H81B H 0.3602 0.2527 0.0971 0.021 Uiso 1 1 calc R . . C82 C 0.3888(2) -0.0174(3) 0.09359(11) 0.0195(7) Uani 1 1 d . . . H82A H 0.3328 -0.0851 0.0844 0.023 Uiso 1 1 calc R . . H82B H 0.4473 -0.0257 0.1092 0.023 Uiso 1 1 calc R . . C83 C 0.4383(2) 0.1394(2) 0.14425(12) 0.0203(7) Uani 1 1 d . . . H83A H 0.4968 0.1321 0.1605 0.024 Uiso 1 1 calc R . . H83B H 0.4143 0.1735 0.1680 0.024 Uiso 1 1 calc R . . C84 C 0.2610(2) 0.0487(2) 0.10538(11) 0.0135(6) Uani 1 1 d . . . H84A H 0.2040 -0.0186 0.0961 0.016 Uiso 1 1 calc R . . H84B H 0.2360 0.0815 0.1294 0.016 Uiso 1 1 calc R . . C85 C 0.5100(2) 0.1501(3) 0.06175(13) 0.0294(9) Uani 1 1 d . . . H85A H 0.5325 0.1909 0.0319 0.035 Uiso 1 1 calc R . . H85B H 0.5691 0.1425 0.0770 0.035 Uiso 1 1 calc R . . C86 C 0.0543(2) 0.0759(2) -0.09031(11) 0.0170(7) Uani 1 1 d . . . H86A H -0.0206 0.0436 -0.0956 0.025 Uiso 1 1 calc R . . H86B H 0.0804 0.0288 -0.1003 0.025 Uiso 1 1 calc R . . H86C H 0.0840 0.1365 -0.1101 0.025 Uiso 1 1 calc R . . C87 C 0.2203(2) 0.6701(2) 0.20495(11) 0.0130(6) Uani 1 1 d . . . C88 C 0.3210(2) 0.8387(2) 0.25096(12) 0.0199(7) Uani 1 1 d . . . H88A H 0.3203 0.9037 0.2597 0.024 Uiso 1 1 calc R . . C89 C 0.3251(2) 0.6844(2) 0.28460(11) 0.0171(7) Uani 1 1 d . . . H89A H 0.3282 0.6487 0.3155 0.021 Uiso 1 1 calc R . . C90 C 0.4150(2) 0.7603(2) 0.20799(11) 0.0156(6) Uani 1 1 d . . . H90A H 0.4763 0.7741 0.1888 0.019 Uiso 1 1 calc R . . C91 C 0.2232(2) 0.7723(2) 0.21879(12) 0.0179(7) Uani 1 1 d . . . H91A H 0.2210 0.8080 0.1882 0.022 Uiso 1 1 calc R . . H91B H 0.1620 0.7602 0.2370 0.022 Uiso 1 1 calc R . . C92 C 0.3168(2) 0.6941(2) 0.17622(11) 0.0132(6) Uani 1 1 d . . . H92A H 0.3180 0.6304 0.1665 0.016 Uiso 1 1 calc R . . H92B H 0.3142 0.7297 0.1457 0.016 Uiso 1 1 calc R . . C93 C 0.3262(3) 0.7852(2) 0.29828(12) 0.0235(7) Uani 1 1 d . . . H93A H 0.2667 0.7729 0.3179 0.028 Uiso 1 1 calc R . . H93B H 0.3898 0.8280 0.3185 0.028 Uiso 1 1 calc R . . C94 C 0.4195(2) 0.7053(2) 0.25496(11) 0.0157(6) Uani 1 1 d . . . H94A H 0.4832 0.7473 0.2753 0.019 Uiso 1 1 calc R . . H94B H 0.4201 0.6409 0.2462 0.019 Uiso 1 1 calc R . . C95 C 0.2264(2) 0.6182(2) 0.25334(11) 0.0160(6) Uani 1 1 d . . . H95A H 0.1661 0.6053 0.2725 0.019 Uiso 1 1 calc R . . H95B H 0.2250 0.5525 0.2455 0.019 Uiso 1 1 calc R . . C96 C 0.4155(2) 0.8605(2) 0.22203(12) 0.0172(7) Uani 1 1 d . . . H96A H 0.4788 0.9031 0.2425 0.021 Uiso 1 1 calc R . . H96B H 0.4142 0.8975 0.1918 0.021 Uiso 1 1 calc R . . C97 C -0.0908(2) 0.6366(3) 0.10056(13) 0.0250(8) Uani 1 1 d . . . H97A H -0.1461 0.5889 0.0779 0.038 Uiso 1 1 calc R . . H97B H -0.0484 0.6976 0.0828 0.038 Uiso 1 1 calc R . . H97C H -0.1204 0.6545 0.1282 0.038 Uiso 1 1 calc R . . C98 C 0.47058(19) 0.6128(2) 0.08898(10) 0.0104(6) Uani 1 1 d . . . C99 C 0.5859(2) 0.5910(2) 0.15639(11) 0.0137(6) Uani 1 1 d . . . H99A H 0.5883 0.5679 0.1909 0.016 Uiso 1 1 calc R . . C100 C 0.6597(2) 0.7369(2) 0.10072(11) 0.0156(6) Uani 1 1 d . . . H10A H 0.7103 0.8096 0.0988 0.019 Uiso 1 1 calc R . . C101 C 0.6095(2) 0.5632(2) 0.06800(11) 0.0138(6) Uani 1 1 d . . . H10B H 0.6274 0.5222 0.0447 0.017 Uiso 1 1 calc R . . C102 C 0.4782(2) 0.5797(2) 0.14252(10) 0.0125(6) Uani 1 1 d . . . H10C H 0.4620 0.6214 0.1656 0.015 Uiso 1 1 calc R . . H10D H 0.4271 0.5084 0.1457 0.015 Uiso 1 1 calc R . . C103 C 0.5012(2) 0.5507(2) 0.05350(11) 0.0123(6) Uani 1 1 d . . . H10E H 0.4511 0.4785 0.0545 0.015 Uiso 1 1 calc R . . H10F H 0.4992 0.5733 0.0193 0.015 Uiso 1 1 calc R . . C104 C 0.6642(2) 0.7019(2) 0.15339(11) 0.0168(6) Uani 1 1 d . . . H10G H 0.6484 0.7434 0.1768 0.020 Uiso 1 1 calc R . . H10H H 0.7340 0.7100 0.1625 0.020 Uiso 1 1 calc R . . C105 C 0.6862(2) 0.6750(2) 0.06483(11) 0.0159(6) Uani 1 1 d . . . H10I H 0.7568 0.6843 0.0731 0.019 Uiso 1 1 calc R . . H10J H 0.6834 0.6980 0.0307 0.019 Uiso 1 1 calc R . . C106 C 0.5512(2) 0.7242(2) 0.08620(11) 0.0127(6) Uani 1 1 d . . . H10K H 0.5494 0.7477 0.0521 0.015 Uiso 1 1 calc R . . H10L H 0.5343 0.7662 0.1088 0.015 Uiso 1 1 calc R . . C107 C 0.6116(2) 0.5270(2) 0.12055(11) 0.0145(6) Uani 1 1 d . . . H10M H 0.6805 0.5329 0.1299 0.017 Uiso 1 1 calc R . . H10N H 0.5609 0.4552 0.1223 0.017 Uiso 1 1 calc R . . C108 C 0.2384(2) 0.7490(2) 0.00816(12) 0.0215(7) Uani 1 1 d . . . H10O H 0.1835 0.7566 0.0241 0.032 Uiso 1 1 calc R . . H10P H 0.2204 0.7360 -0.0274 0.032 Uiso 1 1 calc R . . H10Q H 0.3028 0.8111 0.0134 0.032 Uiso 1 1 calc R . . C109 C 0.1858(2) 0.0145(2) 0.22700(12) 0.0213(7) Uani 1 1 d . . . H10R H 0.1557 0.0030 0.1930 0.032 Uiso 1 1 calc R . . H10S H 0.1569 -0.0492 0.2445 0.032 Uiso 1 1 calc R . . H10T H 0.2605 0.0404 0.2265 0.032 Uiso 1 1 calc R . . C110 C 0.0548(2) 0.0606(2) 0.24739(11) 0.0157(6) Uani 1 1 d . . . H11A H 0.0373 0.0902 0.2759 0.019 Uiso 1 1 calc R . . H11B H 0.0145 -0.0137 0.2484 0.019 Uiso 1 1 calc R . . C111 C 0.0249(2) 0.0970(2) 0.20022(11) 0.0139(6) Uani 1 1 d . . . H11C H 0.0541 0.0780 0.1722 0.017 Uiso 1 1 calc R . . H11D H -0.0508 0.0624 0.1948 0.017 Uiso 1 1 calc R . . C112 C 0.0027(2) 0.2353(2) 0.23306(12) 0.0195(7) Uani 1 1 d . . . H11E H -0.0705 0.2009 0.2225 0.029 Uiso 1 1 calc R . . H11F H 0.0275 0.3085 0.2316 0.029 Uiso 1 1 calc R . . H11G H 0.0125 0.2173 0.2670 0.029 Uiso 1 1 calc R . . O9 O 0.18596(19) 0.0072(3) 0.73592(10) 0.0555(9) Uani 1 1 d . . . O10 O 0.2401(5) -0.0613(6) 0.8268(2) 0.028(2) Uani 0.65(2) 1 d P A 1 O10A O 0.2261(6) -0.0219(15) 0.8379(5) 0.030(4) Uani 0.35(2) 1 d P A 2 C113 C 0.1744(3) 0.0194(4) 0.68589(15) 0.0534(13) Uani 1 1 d . . . H11H H 0.1041 0.0087 0.6774 0.080 Uiso 1 1 calc R . . H11I H 0.1877 -0.0298 0.6674 0.080 Uiso 1 1 calc R . . H11J H 0.2231 0.0879 0.6773 0.080 Uiso 1 1 calc R . . C114 C 0.2772(3) 0.0506(4) 0.75844(17) 0.0652(16) Uani 1 1 d . A . H11K H 0.3029 0.1242 0.7548 0.078 Uiso 1 1 calc R . . H11L H 0.3220 0.0311 0.7396 0.078 Uiso 1 1 calc R . . C115 C 0.2947(3) 0.0353(3) 0.80850(16) 0.0446(11) Uani 1 1 d . . . H11M H 0.3688 0.0552 0.8144 0.054 Uiso 0.65(2) 1 calc PR A 1 H11N H 0.2796 0.0824 0.8284 0.054 Uiso 0.65(2) 1 calc PR A 1 H11O H 0.3477 0.0112 0.8094 0.054 Uiso 0.35(2) 1 calc PR A 2 H11P H 0.3276 0.1033 0.8246 0.054 Uiso 0.35(2) 1 calc PR A 2 C116 C 0.2657(3) -0.0644(3) 0.87743(14) 0.0398(10) Uani 1 1 d . . . H11Q H 0.2273 -0.1334 0.8889 0.060 Uiso 0.65(2) 1 calc PR A 1 H11R H 0.2481 -0.0187 0.8963 0.060 Uiso 0.65(2) 1 calc PR A 1 H11S H 0.3395 -0.0434 0.8824 0.060 Uiso 0.65(2) 1 calc PR A 1 H11T H 0.2153 -0.1343 0.8826 0.060 Uiso 0.35(2) 1 calc PR A 2 H11U H 0.2780 -0.0245 0.9081 0.060 Uiso 0.35(2) 1 calc PR A 2 H11V H 0.3302 -0.0629 0.8681 0.060 Uiso 0.35(2) 1 calc PR A 2 O12 O 0.9742(2) 0.7934(2) 0.28570(12) 0.0594(9) Uani 1 1 d . . . O13 O 1.0943(4) 0.7541(4) 0.3712(3) 0.0319(19) Uani 0.479(8) 1 d P B 1 O14 O 1.0307(5) 0.7506(4) 0.3869(2) 0.0352(17) Uani 0.521(8) 1 d P B 2 C117 C 0.8756(5) 0.7730(6) 0.2564(4) 0.036(2) Uani 0.479(8) 1 d P B 1 H1AA H 0.8678 0.8351 0.2549 0.054 Uiso 0.479(8) 1 calc PR B 1 H1AB H 0.8173 0.7209 0.2726 0.054 Uiso 0.479(8) 1 calc PR B 1 H1AC H 0.8775 0.7495 0.2229 0.054 Uiso 0.479(8) 1 calc PR B 1 C118 C 0.9656(3) 0.7037(3) 0.30477(14) 0.0311(9) Uani 1 1 d . B . H1AD H 1.0155 0.6851 0.2901 0.037 Uiso 0.479(8) 1 calc PR B 1 H1AE H 0.8955 0.6488 0.2970 0.037 Uiso 0.479(8) 1 calc PR B 1 H1AF H 0.9652 0.6584 0.2779 0.037 Uiso 0.521(8) 1 calc PR B 2 H1AG H 0.9010 0.6691 0.3219 0.037 Uiso 0.521(8) 1 calc PR B 2 C119 C 0.9879(6) 0.7193(7) 0.3622(4) 0.027(2) Uani 0.479(8) 1 d P B 1 H1AH H 0.9670 0.7694 0.3747 0.032 Uiso 0.479(8) 1 calc PR B 1 H1AI H 0.9495 0.6549 0.3789 0.032 Uiso 0.479(8) 1 calc PR B 1 C120 C 1.1145(3) 0.7604(3) 0.42401(15) 0.0462(11) Uani 1 1 d . . . H12B H 1.1882 0.7847 0.4317 0.069 Uiso 0.479(8) 1 calc PR B 1 H12C H 1.0765 0.6935 0.4378 0.069 Uiso 0.479(8) 1 calc PR B 1 H12D H 1.0924 0.8073 0.4385 0.069 Uiso 0.479(8) 1 calc PR B 1 H12E H 1.1810 0.7956 0.4093 0.069 Uiso 0.521(8) 1 calc PR B 2 H12F H 1.1040 0.6931 0.4339 0.069 Uiso 0.521(8) 1 calc PR B 2 H12G H 1.1133 0.7989 0.4531 0.069 Uiso 0.521(8) 1 calc PR B 2 C121 C 0.9377(7) 0.7680(6) 0.2336(3) 0.048(3) Uani 0.521(8) 1 d P B 2 H12H H 0.9555 0.7160 0.2216 0.073 Uiso 0.521(8) 1 calc PR B 2 H12I H 0.9702 0.8284 0.2138 0.073 Uiso 0.521(8) 1 calc PR B 2 H12J H 0.8629 0.7425 0.2305 0.073 Uiso 0.521(8) 1 calc PR B 2 C122 C 1.0562(6) 0.7299(5) 0.3403(3) 0.0231(17) Uani 0.521(8) 1 d P B 2 H12K H 1.0737 0.6729 0.3423 0.028 Uiso 0.521(8) 1 calc PR B 2 H12L H 1.1164 0.7897 0.3290 0.028 Uiso 0.521(8) 1 calc PR B 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 0.00915(5) 0.00954(6) 0.00925(6) 0.00081(4) 0.00093(4) 0.00406(4) U2 0.00936(5) 0.00974(6) 0.01006(6) -0.00008(4) -0.00066(4) 0.00478(4) Se1 0.02284(15) 0.01219(16) 0.01311(16) -0.00140(12) -0.00426(12) 0.00963(13) Se2 0.01193(13) 0.02122(17) 0.01328(15) 0.00594(13) 0.00222(11) 0.00937(12) O1 0.0106(9) 0.0148(11) 0.0134(11) 0.0033(9) 0.0011(8) 0.0058(8) O2 0.0144(9) 0.0120(11) 0.0105(10) 0.0030(8) 0.0022(8) 0.0055(9) O3 0.0161(10) 0.0135(12) 0.0114(11) 0.0003(9) -0.0037(8) 0.0055(9) O4 0.0117(9) 0.0119(11) 0.0093(10) -0.0021(8) -0.0018(8) 0.0057(8) O5 0.0120(9) 0.0131(11) 0.0132(11) -0.0018(9) -0.0026(8) 0.0080(8) O6 0.0112(9) 0.0108(11) 0.0156(11) 0.0022(9) 0.0003(8) 0.0058(8) O7 0.0109(9) 0.0140(11) 0.0158(11) -0.0030(9) 0.0007(8) 0.0045(8) O8 0.0138(9) 0.0123(11) 0.0129(11) -0.0029(9) 0.0027(8) 0.0051(9) N1 0.0095(11) 0.0103(13) 0.0117(13) -0.0029(10) 0.0004(9) 0.0036(10) N2 0.0107(11) 0.0098(13) 0.0114(13) -0.0016(10) 0.0005(9) 0.0045(10) C1 0.0160(13) 0.0062(15) 0.0158(16) 0.0033(12) 0.0047(12) 0.0042(12) C2 0.0141(13) 0.0120(16) 0.0105(15) -0.0017(12) 0.0012(11) 0.0054(12) C3 0.0160(13) 0.0124(16) 0.0093(15) 0.0003(12) -0.0012(11) 0.0084(12) C4 0.0148(13) 0.0129(16) 0.0120(15) 0.0006(12) 0.0013(11) 0.0082(12) C5 0.0135(14) 0.0206(18) 0.0210(17) 0.0031(14) 0.0019(12) 0.0099(13) C6 0.0214(15) 0.0182(18) 0.0192(17) 0.0039(14) -0.0011(13) 0.0128(14) C7 0.0223(15) 0.0138(17) 0.0162(16) 0.0026(13) 0.0035(12) 0.0118(13) C8 0.0129(13) 0.0100(16) 0.0154(16) 0.0021(12) 0.0020(11) 0.0035(12) C9 0.0088(12) 0.0139(16) 0.0129(15) -0.0020(12) -0.0015(11) 0.0032(12) C10 0.0093(12) 0.0141(16) 0.0093(14) -0.0016(12) 0.0003(11) 0.0031(12) C11 0.0117(13) 0.0134(16) 0.0080(14) -0.0020(12) -0.0031(11) 0.0042(12) C12 0.0138(13) 0.0161(17) 0.0125(15) -0.0018(13) 0.0036(11) 0.0062(12) C13 0.0130(13) 0.0151(17) 0.0114(15) 0.0004(13) 0.0007(11) 0.0030(12) C14 0.0139(13) 0.0132(16) 0.0138(16) 0.0009(13) -0.0007(11) 0.0042(12) C15 0.0168(14) 0.0161(17) 0.0080(14) 0.0018(12) 0.0024(11) 0.0080(13) C16 0.0151(13) 0.0132(16) 0.0116(15) -0.0031(12) -0.0001(11) 0.0062(12) C17 0.0145(13) 0.0165(17) 0.0101(15) -0.0018(12) 0.0009(11) 0.0083(12) C18 0.0181(14) 0.0154(17) 0.0101(15) 0.0000(12) 0.0012(11) 0.0079(13) C19 0.0160(14) 0.0145(17) 0.0216(18) -0.0015(14) -0.0049(12) 0.0051(13) C20 0.0240(16) 0.0197(19) 0.0188(17) -0.0015(14) -0.0061(13) 0.0111(14) C21 0.0197(14) 0.0111(16) 0.0154(16) 0.0004(13) -0.0015(12) 0.0066(13) C22 0.0114(13) 0.0106(16) 0.0139(15) 0.0020(12) 0.0016(11) 0.0047(12) C23 0.0112(13) 0.0155(17) 0.0195(17) 0.0001(13) -0.0013(12) 0.0036(12) C24 0.0140(13) 0.0190(18) 0.0164(16) -0.0001(13) 0.0034(12) 0.0070(13) C25 0.0134(13) 0.0218(18) 0.0162(16) 0.0053(13) 0.0028(12) 0.0095(13) C26 0.0147(13) 0.0123(16) 0.0179(17) 0.0013(13) -0.0005(12) 0.0057(12) C27 0.0120(13) 0.0135(16) 0.0150(16) 0.0017(12) -0.0002(11) 0.0069(12) C28 0.0129(13) 0.0242(19) 0.0196(17) 0.0053(14) 0.0018(12) 0.0083(13) C29 0.0153(14) 0.0235(19) 0.0147(16) 0.0004(14) 0.0021(12) 0.0069(13) C30 0.0142(14) 0.0177(17) 0.0174(16) -0.0026(13) 0.0012(12) 0.0075(13) C31 0.0180(14) 0.0151(17) 0.0211(17) 0.0042(14) 0.0040(13) 0.0068(13) C32 0.0269(18) 0.039(2) 0.043(2) 0.0183(19) 0.0062(16) 0.0221(18) C33 0.0125(13) 0.0122(16) 0.0117(15) -0.0006(12) 0.0022(11) 0.0054(12) C34 0.0138(14) 0.0155(17) 0.0206(17) -0.0050(13) 0.0009(12) 0.0047(13) C35 0.0155(14) 0.0192(18) 0.0234(18) -0.0074(14) 0.0015(13) 0.0092(13) C36 0.0335(18) 0.0184(18) 0.0165(17) 0.0009(14) -0.0031(14) 0.0154(15) C37 0.0117(13) 0.0138(16) 0.0159(16) -0.0023(13) -0.0007(11) 0.0047(12) C38 0.0183(14) 0.0146(17) 0.0146(16) -0.0029(13) -0.0021(12) 0.0075(13) C39 0.0209(15) 0.0164(17) 0.0162(17) -0.0040(13) 0.0016(12) 0.0085(13) C40 0.0220(16) 0.0188(19) 0.031(2) -0.0071(15) -0.0082(14) 0.0124(14) C41 0.0132(14) 0.0192(18) 0.0196(17) -0.0040(14) 0.0026(12) 0.0066(13) C42 0.0250(16) 0.0107(17) 0.0222(18) -0.0003(13) 0.0051(13) 0.0059(13) C43 0.0165(14) 0.0179(18) 0.0240(18) 0.0033(14) 0.0073(13) 0.0056(13) C44 0.0132(13) 0.0127(16) 0.0152(16) -0.0003(12) 0.0001(11) 0.0064(12) C45 0.0163(14) 0.0140(17) 0.0265(19) -0.0012(14) -0.0061(13) 0.0036(13) C46 0.0185(14) 0.0142(17) 0.0223(18) -0.0031(14) -0.0020(13) 0.0094(13) C47 0.0285(17) 0.0145(18) 0.0151(17) 0.0055(13) 0.0050(13) 0.0065(14) C48 0.0161(14) 0.0144(17) 0.0232(18) -0.0007(14) -0.0040(13) 0.0058(13) C49 0.0219(15) 0.0173(18) 0.0158(16) 0.0012(13) 0.0052(12) 0.0086(14) C50 0.0258(16) 0.0099(17) 0.0219(18) -0.0010(14) -0.0028(13) 0.0065(14) C51 0.0244(16) 0.0141(18) 0.0216(18) 0.0041(14) -0.0041(13) 0.0065(14) C52 0.0162(14) 0.0128(16) 0.0135(16) -0.0002(12) 0.0010(12) 0.0056(12) C53 0.0207(16) 0.0184(19) 0.032(2) 0.0077(15) 0.0080(14) 0.0065(14) C54 0.0314(19) 0.020(2) 0.042(2) 0.0012(17) -0.0171(17) 0.0094(16) C55 0.0084(12) 0.0128(16) 0.0131(15) 0.0010(12) -0.0009(11) 0.0033(11) C56 0.0128(13) 0.0064(15) 0.0151(16) 0.0008(12) 0.0004(11) 0.0024(11) C57 0.0130(13) 0.0108(16) 0.0099(15) 0.0001(12) 0.0007(11) 0.0042(12) C58 0.0110(13) 0.0092(15) 0.0153(16) 0.0024(12) 0.0017(11) 0.0033(11) C59 0.0137(13) 0.0113(16) 0.0108(15) -0.0001(12) 0.0024(11) 0.0043(12) C60 0.0141(13) 0.0082(15) 0.0122(15) 0.0027(12) -0.0001(11) 0.0002(12) C61 0.0114(13) 0.0117(16) 0.0146(16) 0.0016(12) -0.0023(11) 0.0029(12) C62 0.0098(13) 0.0183(17) 0.0172(16) 0.0010(13) 0.0009(11) 0.0081(12) C63 0.0117(13) 0.0137(16) 0.0156(16) 0.0029(12) 0.0032(11) 0.0068(12) C64 0.0099(12) 0.0128(16) 0.0151(15) 0.0043(12) 0.0042(11) 0.0066(12) C65 0.0131(13) 0.0157(17) 0.0146(16) 0.0028(13) 0.0027(11) 0.0083(12) C66 0.0182(14) 0.0154(17) 0.0257(18) 0.0022(14) 0.0035(13) 0.0102(13) C67 0.0124(13) 0.0198(18) 0.0211(17) 0.0040(14) 0.0022(12) 0.0087(13) C68 0.0097(13) 0.0182(17) 0.0156(16) 0.0014(13) -0.0008(11) 0.0061(12) C69 0.0120(13) 0.0146(16) 0.0101(15) 0.0005(12) -0.0028(11) 0.0060(12) C70 0.0113(13) 0.0130(16) 0.0115(15) 0.0015(12) 0.0021(11) 0.0055(12) C71 0.0135(13) 0.0146(16) 0.0075(14) 0.0020(12) 0.0021(11) 0.0090(12) C72 0.0128(13) 0.0144(16) 0.0075(14) -0.0004(12) 0.0003(11) 0.0082(12) C73 0.0109(12) 0.0121(16) 0.0104(15) 0.0012(12) 0.0015(11) 0.0028(12) C74 0.0162(14) 0.0141(16) 0.0101(15) 0.0003(12) -0.0008(11) 0.0070(12) C75 0.0108(13) 0.0207(18) 0.0128(15) -0.0017(13) -0.0020(11) 0.0085(12) C76 0.0160(14) 0.0170(17) 0.0115(15) 0.0012(13) 0.0029(11) 0.0089(13) C77 0.0284(17) 0.039(2) 0.0161(17) 0.0047(15) 0.0072(13) 0.0263(17) C78 0.0200(14) 0.0198(18) 0.0116(15) 0.0034(13) 0.0018(12) 0.0130(13) C79 0.0120(14) 0.0181(18) 0.034(2) 0.0024(15) -0.0034(13) 0.0046(13) C80 0.0244(16) 0.0271(19) 0.0111(16) 0.0028(14) 0.0049(12) 0.0168(15) C81 0.0154(14) 0.0166(17) 0.0198(17) 0.0044(14) -0.0006(12) 0.0065(13) C82 0.0250(16) 0.0227(19) 0.0179(17) -0.0015(14) -0.0019(13) 0.0173(15) C83 0.0216(15) 0.0251(19) 0.0197(18) -0.0030(14) -0.0076(13) 0.0163(15) C84 0.0144(13) 0.0150(16) 0.0139(15) 0.0017(12) 0.0039(11) 0.0087(12) C85 0.0193(16) 0.046(2) 0.029(2) 0.0175(18) 0.0083(14) 0.0195(17) C86 0.0176(14) 0.0170(17) 0.0132(16) -0.0012(13) -0.0012(12) 0.0052(13) C87 0.0157(13) 0.0122(16) 0.0131(15) -0.0003(12) 0.0015(11) 0.0080(12) C88 0.0239(16) 0.0132(17) 0.0237(18) -0.0049(14) 0.0026(13) 0.0094(14) C89 0.0229(15) 0.0132(17) 0.0118(16) 0.0010(13) 0.0007(12) 0.0053(13) C90 0.0147(14) 0.0154(17) 0.0165(16) 0.0014(13) 0.0021(12) 0.0066(13) C91 0.0169(14) 0.0138(17) 0.0246(18) -0.0013(14) 0.0030(12) 0.0082(13) C92 0.0147(13) 0.0123(16) 0.0134(15) 0.0003(12) 0.0009(11) 0.0067(12) C93 0.0286(17) 0.0207(19) 0.0183(18) -0.0066(14) 0.0021(14) 0.0085(15) C94 0.0181(14) 0.0099(16) 0.0179(17) -0.0005(13) -0.0016(12) 0.0054(12) C95 0.0183(14) 0.0134(17) 0.0155(16) 0.0003(13) 0.0032(12) 0.0064(13) C96 0.0177(14) 0.0133(17) 0.0188(17) -0.0007(13) -0.0019(12) 0.0058(13) C97 0.0199(15) 0.024(2) 0.036(2) 0.0003(16) -0.0058(14) 0.0147(15) C98 0.0090(12) 0.0100(15) 0.0120(15) -0.0005(12) -0.0011(11) 0.0042(11) C99 0.0137(13) 0.0152(17) 0.0132(15) 0.0019(13) -0.0006(11) 0.0075(12) C100 0.0104(13) 0.0104(16) 0.0220(17) 0.0043(13) -0.0014(12) 0.0014(12) C101 0.0118(13) 0.0174(17) 0.0131(15) 0.0021(13) 0.0027(11) 0.0072(12) C102 0.0150(13) 0.0128(16) 0.0107(15) 0.0010(12) -0.0008(11) 0.0074(12) C103 0.0109(13) 0.0147(16) 0.0112(15) 0.0005(12) 0.0008(11) 0.0057(12) C104 0.0158(14) 0.0152(17) 0.0172(17) -0.0013(13) -0.0052(12) 0.0056(13) C105 0.0120(13) 0.0186(17) 0.0161(16) 0.0034(13) 0.0013(12) 0.0060(13) C106 0.0119(13) 0.0099(16) 0.0141(15) -0.0001(12) -0.0013(11) 0.0032(12) C107 0.0131(13) 0.0151(17) 0.0160(16) 0.0037(13) 0.0003(11) 0.0069(12) C108 0.0202(15) 0.0185(18) 0.0268(19) 0.0011(15) -0.0071(13) 0.0106(14) C109 0.0272(17) 0.0213(19) 0.0193(18) -0.0019(14) 0.0035(13) 0.0142(15) C110 0.0114(13) 0.0150(17) 0.0176(16) -0.0012(13) 0.0009(12) 0.0031(12) C111 0.0135(13) 0.0117(16) 0.0134(16) -0.0033(12) 0.0001(11) 0.0030(12) C112 0.0208(15) 0.0209(18) 0.0205(17) -0.0020(14) 0.0055(13) 0.0122(14) O9 0.0243(13) 0.082(2) 0.0338(17) 0.0229(16) -0.0013(12) 0.0009(15) O10 0.029(2) 0.018(3) 0.030(3) 0.001(2) 0.002(2) 0.003(2) O10A 0.015(4) 0.034(8) 0.036(5) -0.002(5) 0.001(3) 0.007(4) C113 0.033(2) 0.070(3) 0.030(2) 0.009(2) 0.0046(18) 0.000(2) C114 0.048(3) 0.055(3) 0.043(3) 0.010(2) -0.011(2) -0.019(2) C115 0.036(2) 0.019(2) 0.056(3) 0.006(2) -0.019(2) -0.0056(17) C116 0.0275(19) 0.049(3) 0.034(2) 0.006(2) -0.0042(16) 0.0102(19) O12 0.067(2) 0.0204(16) 0.059(2) 0.0040(15) -0.0395(17) -0.0036(15) O13 0.024(3) 0.027(3) 0.038(4) 0.000(3) -0.001(3) 0.007(3) O14 0.040(4) 0.035(4) 0.024(3) 0.000(3) 0.011(3) 0.010(3) C117 0.018(4) 0.027(5) 0.059(6) 0.013(4) -0.008(4) 0.007(3) C118 0.0262(18) 0.022(2) 0.041(2) -0.0111(17) -0.0032(16) 0.0073(16) C119 0.014(4) 0.021(5) 0.040(6) 0.002(4) 0.000(4) 0.003(3) C120 0.067(3) 0.034(3) 0.033(2) 0.005(2) -0.008(2) 0.020(2) C121 0.054(6) 0.028(5) 0.046(6) 0.001(4) -0.016(4) 0.005(4) C122 0.027(4) 0.015(4) 0.022(4) -0.003(3) 0.002(3) 0.005(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag U1 O3 2.118(2) . ? U1 O1 2.1588(18) . ? U1 O2 2.1713(17) . ? U1 O7 2.548(2) . ? U1 N1 2.595(2) . ? U1 Se1 2.9621(3) . ? U1 Se2 3.0603(3) . ? U2 O6 2.1311(19) . ? U2 O5 2.1756(19) . ? U2 O4 2.1844(19) . ? U2 O8 2.5206(19) . ? U2 N2 2.601(2) . ? U2 Se2 2.9421(3) . ? U2 Se1 3.0785(3) . ? Se1 Se2 2.3767(4) . ? O1 C3 1.367(3) . ? O2 C10 1.357(3) . ? O3 C17 1.360(3) . ? O4 C57 1.364(3) . ? O5 C64 1.356(3) . ? O6 C71 1.365(3) . ? O7 C109 1.443(3) . ? O7 C110 1.447(3) . ? O8 C111 1.445(3) . ? O8 C112 1.448(3) . ? N1 C15 1.489(4) . ? N1 C1 1.492(3) . ? N1 C8 1.508(3) . ? N2 C69 1.492(3) . ? N2 C62 1.500(3) . ? N2 C55 1.502(4) . ? C1 C2 1.506(4) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.384(4) . ? C2 C3 1.404(4) . ? C3 C4 1.415(4) . ? C4 C5 1.408(4) . ? C4 C22 1.532(4) . ? C5 C6 1.386(4) . ? C5 H5A 0.9500 . ? C6 C7 1.382(4) . ? C6 C32 1.506(4) . ? C7 H7A 0.9500 . ? C8 C9 1.503(4) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.395(4) . ? C9 C10 1.399(4) . ? C10 C11 1.417(4) . ? C11 C12 1.400(4) . ? C11 C33 1.526(4) . ? C12 C13 1.383(4) . ? C12 H12A 0.9500 . ? C13 C14 1.386(4) . ? C13 C43 1.510(4) . ? C14 H14A 0.9500 . ? C15 C16 1.515(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C21 1.387(4) . ? C16 C17 1.400(4) . ? C17 C18 1.410(4) . ? C18 C19 1.393(4) . ? C18 C44 1.530(4) . ? C19 C20 1.395(4) . ? C19 H19A 0.9500 . ? C20 C21 1.383(4) . ? C20 C54 1.509(4) . ? C21 H21A 0.9500 . ? C22 C27 1.534(4) . ? C22 C26 1.548(4) . ? C22 C30 1.553(4) . ? C23 C28 1.532(4) . ? C23 C26 1.533(4) . ? C23 C31 1.537(4) . ? C23 H23A 1.0000 . ? C24 C28 1.529(4) . ? C24 C29 1.531(4) . ? C24 C30 1.531(4) . ? C24 H24A 1.0000 . ? C25 C31 1.532(4) . ? C25 C27 1.533(4) . ? C25 C29 1.533(4) . ? 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 C38 1.540(4) . ? C33 C41 1.547(4) . ? C33 C37 1.554(4) . ? C34 C37 1.528(4) . ? C34 C42 1.531(4) . ? C34 C39 1.534(4) . ? C34 H34A 1.0000 . ? C35 C40 1.525(5) . ? C35 C41 1.528(4) . ? C35 C39 1.534(4) . ? C35 H35A 1.0000 . ? C36 C42 1.524(4) . ? C36 C38 1.525(4) . ? C36 C40 1.533(4) . ? 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 C49 1.543(4) . ? C44 C48 1.543(4) . ? C44 C52 1.555(4) . ? C45 C53 1.526(4) . ? C45 C48 1.527(4) . ? C45 C50 1.532(4) . ? C45 H45A 1.0000 . ? C46 C51 1.527(4) . ? C46 C50 1.529(4) . ? C46 C52 1.530(4) . ? C46 H46A 1.0000 . ? C47 C49 1.531(4) . ? C47 C53 1.532(4) . ? C47 C51 1.539(4) . ? 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 1.501(4) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C61 1.391(4) . ? C56 C57 1.399(4) . ? C57 C58 1.416(4) . ? C58 C59 1.397(4) . ? C58 C76 1.535(4) . ? C59 C60 1.387(4) . ? C59 H59A 0.9500 . ? C60 C61 1.388(4) . ? C60 C86 1.505(4) . ? C61 H61A 0.9500 . ? C62 C63 1.500(4) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C68 1.386(4) . ? C63 C64 1.403(4) . ? C64 C65 1.413(4) . ? C65 C66 1.401(4) . ? C65 C87 1.536(4) . ? C66 C67 1.385(4) . ? C66 H66A 0.9500 . ? C67 C68 1.379(4) . ? C67 C97 1.510(4) . ? C68 H68A 0.9500 . ? C69 C70 1.509(4) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C75 1.382(4) . ? C70 C71 1.411(4) . ? C71 C72 1.397(4) . ? C72 C73 1.393(4) . ? C72 C98 1.542(4) . ? C73 C74 1.395(4) . ? C73 H73A 0.9500 . ? C74 C75 1.384(4) . ? C74 C108 1.506(4) . ? C75 H75A 0.9500 . ? C76 C84 1.538(4) . ? C76 C81 1.545(4) . ? C76 C80 1.546(4) . ? C77 C85 1.527(5) . ? C77 C80 1.534(4) . ? C77 C82 1.535(4) . ? C77 H77A 1.0000 . ? C78 C83 1.520(4) . ? C78 C82 1.524(4) . ? C78 C84 1.540(4) . ? C78 H78A 1.0000 . ? C79 C85 1.528(5) . ? C79 C83 1.529(4) . ? C79 C81 1.541(4) . ? 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 C95 1.540(4) . ? C87 C92 1.545(4) . ? C87 C91 1.545(4) . ? C88 C93 1.525(4) . ? C88 C96 1.530(4) . ? C88 C91 1.539(4) . ? C88 H88A 1.0000 . ? C89 C95 1.534(4) . ? C89 C93 1.536(4) . ? C89 C94 1.541(4) . ? C89 H89A 1.0000 . ? C90 C94 1.527(4) . ? C90 C96 1.533(4) . ? C90 C92 1.536(4) . ? 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 C106 1.544(4) . ? C98 C102 1.546(4) . ? C98 C103 1.547(4) . ? C99 C104 1.529(4) . ? C99 C102 1.532(4) . ? C99 C107 1.533(4) . ? C99 H99A 1.0000 . ? C100 C105 1.517(4) . ? C100 C104 1.527(4) . ? C100 C106 1.539(4) . ? C100 H10A 1.0000 . ? C101 C107 1.526(4) . ? C101 C105 1.534(4) . ? C101 C103 1.538(4) . ? 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 . ? C109 H10R 0.9800 . ? C109 H10S 0.9800 . ? C109 H10T 0.9800 . ? C110 C111 1.506(4) . ? 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 . ? O9 C114 1.305(5) . ? O9 C113 1.379(5) . ? O10 C115 1.397(7) . ? O10 C116 1.409(6) . ? O10A C115 1.296(9) . ? O10A C116 1.465(12) . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? C113 H11J 0.9800 . ? C114 C115 1.404(6) . ? C114 H11K 0.9900 . ? C114 H11L 0.9900 . ? C115 H11M 0.9900 . ? C115 H11N 0.9900 . ? C115 H11O 0.9900 . ? C115 H11P 0.9900 . ? C116 H11Q 0.9800 . ? C116 H11R 0.9800 . ? C116 H11S 0.9800 . ? C116 H11T 0.9800 . ? C116 H11U 0.9800 . ? C116 H11V 0.9800 . ? O12 C118 1.384(4) . ? O12 C121 1.469(8) . ? O12 C117 1.510(7) . ? O13 C119 1.406(10) . ? O13 C120 1.440(8) . ? O14 C122 1.408(9) . ? O14 C120 1.496(8) . ? C117 H1AA 0.9800 . ? C117 H1AB 0.9800 . ? C117 H1AC 0.9800 . ? C118 C122 1.493(9) . ? C118 C119 1.567(11) . ? C118 H1AD 0.9900 . ? C118 H1AE 0.9900 . ? C118 H1AF 0.9900 . ? C118 H1AG 0.9900 . ? C119 H1AH 0.9900 . ? C119 H1AI 0.9900 . ? C120 H12B 0.9800 . ? C120 H12C 0.9800 . ? C120 H12D 0.9800 . ? C120 H12E 0.9800 . ? C120 H12F 0.9800 . ? C120 H12G 0.9800 . ? C121 H12H 0.9800 . ? C121 H12I 0.9800 . ? C121 H12J 0.9800 . ? C122 H12K 0.9900 . ? C122 H12L 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 O3 U1 O1 89.11(7) . . ? O3 U1 O2 85.96(7) . . ? O1 U1 O2 147.45(7) . . ? O3 U1 O7 159.59(7) . . ? O1 U1 O7 95.40(7) . . ? O2 U1 O7 79.54(7) . . ? O3 U1 N1 78.34(7) . . ? O1 U1 N1 74.09(7) . . ? O2 U1 N1 73.40(7) . . ? O7 U1 N1 83.77(7) . . ? O3 U1 Se1 96.59(5) . . ? O1 U1 Se1 122.11(5) . . ? O2 U1 Se1 90.42(5) . . ? O7 U1 Se1 97.78(5) . . ? N1 U1 Se1 163.25(5) . . ? O3 U1 Se2 119.15(5) . . ? O1 U1 Se2 80.93(5) . . ? O2 U1 Se2 129.02(5) . . ? O7 U1 Se2 81.24(4) . . ? N1 U1 Se2 149.40(5) . . ? Se1 U1 Se2 46.452(8) . . ? O6 U2 O5 89.67(7) . . ? O6 U2 O4 86.93(7) . . ? O5 U2 O4 149.48(7) . . ? O6 U2 O8 159.68(7) . . ? O5 U2 O8 93.48(7) . . ? O4 U2 O8 80.19(6) . . ? O6 U2 N2 75.42(7) . . ? O5 U2 N2 73.83(7) . . ? O4 U2 N2 75.96(7) . . ? O8 U2 N2 86.19(7) . . ? O6 U2 Se2 99.44(5) . . ? O5 U2 Se2 121.31(5) . . ? O4 U2 Se2 89.14(5) . . ? O8 U2 Se2 96.03(4) . . ? N2 U2 Se2 164.38(5) . . ? O6 U2 Se1 119.33(5) . . ? O5 U2 Se1 78.68(5) . . ? O4 U2 Se1 128.76(5) . . ? O8 U2 Se1 80.94(5) . . ? N2 U2 Se1 148.78(5) . . ? Se2 U2 Se1 46.433(8) . . ? Se2 Se1 U1 68.950(10) . . ? Se2 Se1 U2 63.760(10) . . ? U1 Se1 U2 108.759(10) . . ? Se1 Se2 U2 69.807(10) . . ? Se1 Se2 U1 64.597(10) . . ? U2 Se2 U1 109.782(8) . . ? C3 O1 U1 143.85(17) . . ? C10 O2 U1 145.94(17) . . ? C17 O3 U1 136.04(18) . . ? C57 O4 U2 137.55(17) . . ? C64 O5 U2 147.26(18) . . ? C71 O6 U2 128.50(15) . . ? C109 O7 C110 112.1(2) . . ? C109 O7 U1 120.71(16) . . ? C110 O7 U1 126.27(16) . . ? C111 O8 C112 112.1(2) . . ? C111 O8 U2 128.50(15) . . ? C112 O8 U2 119.41(17) . . ? C15 N1 C1 110.9(2) . . ? C15 N1 C8 109.6(2) . . ? C1 N1 C8 103.6(2) . . ? C15 N1 U1 111.88(17) . . ? C1 N1 U1 112.07(16) . . ? C8 N1 U1 108.37(16) . . ? C69 N2 C62 111.6(2) . . ? C69 N2 C55 108.6(2) . . ? C62 N2 C55 104.7(2) . . ? C69 N2 U2 115.20(15) . . ? C62 N2 U2 107.21(16) . . ? C55 N2 U2 109.05(16) . . ? N1 C1 C2 117.4(2) . . ? N1 C1 H1A 108.0 . . ? C2 C1 H1A 108.0 . . ? N1 C1 H1B 108.0 . . ? C2 C1 H1B 108.0 . . ? H1A C1 H1B 107.2 . . ? C7 C2 C3 121.0(3) . . ? C7 C2 C1 119.4(3) . . ? C3 C2 C1 119.6(3) . . ? O1 C3 C2 115.5(2) . . ? O1 C3 C4 124.8(3) . . ? C2 C3 C4 119.7(3) . . ? C5 C4 C3 116.1(3) . . ? C5 C4 C22 116.4(2) . . ? C3 C4 C22 127.5(3) . . ? C6 C5 C4 124.9(3) . . ? C6 C5 H5A 117.6 . . ? C4 C5 H5A 117.6 . . ? C7 C6 C5 116.9(3) . . ? C7 C6 C32 121.4(3) . . ? C5 C6 C32 121.6(3) . . ? C6 C7 C2 121.3(3) . . ? C6 C7 H7A 119.3 . . ? C2 C7 H7A 119.3 . . ? C9 C8 N1 116.8(2) . . ? C9 C8 H8A 108.1 . . ? N1 C8 H8A 108.1 . . ? C9 C8 H8B 108.1 . . ? N1 C8 H8B 108.1 . . ? H8A C8 H8B 107.3 . . ? C14 C9 C10 120.3(3) . . ? C14 C9 C8 118.3(3) . . ? C10 C9 C8 121.4(2) . . ? O2 C10 C9 117.6(2) . . ? O2 C10 C11 122.7(3) . . ? C9 C10 C11 119.7(3) . . ? C12 C11 C10 116.8(3) . . ? C12 C11 C33 120.6(2) . . ? C10 C11 C33 122.4(2) . . ? C13 C12 C11 123.8(3) . . ? C13 C12 H12A 118.1 . . ? C11 C12 H12A 118.1 . . ? C12 C13 C14 117.7(3) . . ? C12 C13 C43 121.3(3) . . ? C14 C13 C43 121.0(3) . . ? C13 C14 C9 120.9(3) . . ? C13 C14 H14A 119.6 . . ? C9 C14 H14A 119.6 . . ? N1 C15 C16 118.0(2) . . ? 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 119.0(3) . . ? C21 C16 C15 119.8(3) . . ? C17 C16 C15 120.7(3) . . ? O3 C17 C16 117.8(3) . . ? O3 C17 C18 120.4(3) . . ? C16 C17 C18 121.8(3) . . ? C19 C18 C17 116.2(3) . . ? C19 C18 C44 121.8(3) . . ? C17 C18 C44 121.9(3) . . ? C18 C19 C20 123.2(3) . . ? C18 C19 H19A 118.4 . . ? C20 C19 H19A 118.4 . . ? C21 C20 C19 118.4(3) . . ? C21 C20 C54 121.1(3) . . ? C19 C20 C54 120.4(3) . . ? C20 C21 C16 121.1(3) . . ? C20 C21 H21A 119.4 . . ? C16 C21 H21A 119.4 . . ? C4 C22 C27 114.4(2) . . ? C4 C22 C26 110.3(2) . . ? C27 C22 C26 107.5(2) . . ? C4 C22 C30 109.3(2) . . ? C27 C22 C30 107.4(2) . . ? C26 C22 C30 107.7(2) . . ? C28 C23 C26 109.5(3) . . ? C28 C23 C31 108.9(3) . . ? C26 C23 C31 110.0(2) . . ? C28 C23 H23A 109.5 . . ? C26 C23 H23A 109.5 . . ? C31 C23 H23A 109.5 . . ? C28 C24 C29 109.1(3) . . ? C28 C24 C30 109.9(3) . . ? C29 C24 C30 109.3(2) . . ? C28 C24 H24A 109.5 . . ? C29 C24 H24A 109.5 . . ? C30 C24 H24A 109.5 . . ? C31 C25 C27 109.6(2) . . ? C31 C25 C29 108.8(2) . . ? C27 C25 C29 110.4(3) . . ? C31 C25 H25A 109.4 . . ? C27 C25 H25A 109.4 . . ? C29 C25 H25A 109.4 . . ? C23 C26 C22 111.3(2) . . ? 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 . . ? C25 C27 C22 111.6(2) . . ? C25 C27 H27A 109.3 . . ? C22 C27 H27A 109.3 . . ? C25 C27 H27B 109.3 . . ? C22 C27 H27B 109.3 . . ? H27A C27 H27B 108.0 . . ? C24 C28 C23 109.5(2) . . ? C24 C28 H28A 109.8 . . ? C23 C28 H28A 109.8 . . ? C24 C28 H28B 109.8 . . ? C23 C28 H28B 109.8 . . ? H28A C28 H28B 108.2 . . ? C24 C29 C25 109.2(2) . . ? C24 C29 H29A 109.8 . . ? C25 C29 H29A 109.8 . . ? C24 C29 H29B 109.8 . . ? C25 C29 H29B 109.8 . . ? H29A C29 H29B 108.3 . . ? C24 C30 C22 111.5(2) . . ? C24 C30 H30A 109.3 . . ? C22 C30 H30A 109.3 . . ? C24 C30 H30B 109.3 . . ? C22 C30 H30B 109.3 . . ? H30A C30 H30B 108.0 . . ? C25 C31 C23 109.0(3) . . ? C25 C31 H31A 109.9 . . ? C23 C31 H31A 109.9 . . ? C25 C31 H31B 109.9 . . ? C23 C31 H31B 109.9 . . ? H31A C31 H31B 108.3 . . ? 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 C38 112.5(2) . . ? C11 C33 C41 112.0(2) . . ? C38 C33 C41 107.3(2) . . ? C11 C33 C37 109.3(2) . . ? C38 C33 C37 108.4(2) . . ? C41 C33 C37 107.1(2) . . ? C37 C34 C42 109.2(2) . . ? C37 C34 C39 109.8(2) . . ? C42 C34 C39 109.8(2) . . ? C37 C34 H34A 109.3 . . ? C42 C34 H34A 109.3 . . ? C39 C34 H34A 109.3 . . ? C40 C35 C41 109.7(3) . . ? C40 C35 C39 109.8(3) . . ? C41 C35 C39 109.6(2) . . ? C40 C35 H35A 109.2 . . ? C41 C35 H35A 109.2 . . ? C39 C35 H35A 109.2 . . ? C42 C36 C38 109.4(3) . . ? C42 C36 C40 109.4(3) . . ? C38 C36 C40 109.7(3) . . ? C42 C36 H36A 109.4 . . ? C38 C36 H36A 109.4 . . ? C40 C36 H36A 109.4 . . ? C34 C37 C33 110.9(2) . . ? C34 C37 H37A 109.5 . . ? C33 C37 H37A 109.5 . . ? C34 C37 H37B 109.5 . . ? C33 C37 H37B 109.5 . . ? H37A C37 H37B 108.1 . . ? C36 C38 C33 111.3(2) . . ? C36 C38 H38A 109.4 . . ? C33 C38 H38A 109.4 . . ? C36 C38 H38B 109.4 . . ? C33 C38 H38B 109.4 . . ? H38A C38 H38B 108.0 . . ? C35 C39 C34 108.6(2) . . ? C35 C39 H39A 110.0 . . ? C34 C39 H39A 110.0 . . ? C35 C39 H39B 110.0 . . ? C34 C39 H39B 110.0 . . ? H39A C39 H39B 108.4 . . ? C35 C40 C36 109.1(2) . . ? C35 C40 H40A 109.9 . . ? C36 C40 H40A 109.9 . . ? C35 C40 H40B 109.9 . . ? C36 C40 H40B 109.9 . . ? H40A C40 H40B 108.3 . . ? C35 C41 C33 111.5(2) . . ? C35 C41 H41A 109.3 . . ? C33 C41 H41A 109.3 . . ? C35 C41 H41B 109.3 . . ? C33 C41 H41B 109.3 . . ? H41A C41 H41B 108.0 . . ? C36 C42 C34 109.7(2) . . ? C36 C42 H42A 109.7 . . ? C34 C42 H42A 109.7 . . ? C36 C42 H42B 109.7 . . ? C34 C42 H42B 109.7 . . ? H42A C42 H42B 108.2 . . ? 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 C49 113.0(2) . . ? C18 C44 C48 111.7(2) . . ? C49 C44 C48 107.0(2) . . ? C18 C44 C52 109.7(2) . . ? C49 C44 C52 108.0(2) . . ? C48 C44 C52 107.2(2) . . ? C53 C45 C48 109.7(3) . . ? C53 C45 C50 110.1(3) . . ? C48 C45 C50 109.8(2) . . ? C53 C45 H45A 109.1 . . ? C48 C45 H45A 109.1 . . ? C50 C45 H45A 109.1 . . ? C51 C46 C50 109.6(3) . . ? C51 C46 C52 109.4(3) . . ? C50 C46 C52 109.9(3) . . ? C51 C46 H46A 109.3 . . ? C50 C46 H46A 109.3 . . ? C52 C46 H46A 109.3 . . ? C49 C47 C53 110.2(3) . . ? C49 C47 C51 109.7(2) . . ? C53 C47 C51 109.0(3) . . ? C49 C47 H47A 109.3 . . ? C53 C47 H47A 109.3 . . ? C51 C47 H47A 109.3 . . ? C45 C48 C44 111.8(2) . . ? 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 . . ? C47 C49 C44 111.1(3) . . ? C47 C49 H49A 109.4 . . ? C44 C49 H49A 109.4 . . ? C47 C49 H49B 109.4 . . ? C44 C49 H49B 109.4 . . ? H49A C49 H49B 108.0 . . ? C46 C50 C45 108.6(3) . . ? C46 C50 H50A 110.0 . . ? C45 C50 H50A 110.0 . . ? C46 C50 H50B 110.0 . . ? C45 C50 H50B 110.0 . . ? H50A C50 H50B 108.4 . . ? C46 C51 C47 109.4(2) . . ? C46 C51 H51A 109.8 . . ? C47 C51 H51A 109.8 . . ? C46 C51 H51B 109.8 . . ? C47 C51 H51B 109.8 . . ? H51A C51 H51B 108.2 . . ? C46 C52 C44 111.3(2) . . ? C46 C52 H52A 109.4 . . ? C44 C52 H52A 109.4 . . ? C46 C52 H52B 109.4 . . ? C44 C52 H52B 109.4 . . ? H52A C52 H52B 108.0 . . ? C45 C53 C47 108.6(2) . . ? C45 C53 H53A 110.0 . . ? C47 C53 H53A 110.0 . . ? C45 C53 H53B 110.0 . . ? C47 C53 H53B 110.0 . . ? H53A C53 H53B 108.4 . . ? 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 114.5(2) . . ? C56 C55 H55A 108.6 . . ? N2 C55 H55A 108.6 . . ? C56 C55 H55B 108.6 . . ? N2 C55 H55B 108.6 . . ? H55A C55 H55B 107.6 . . ? C61 C56 C57 120.8(3) . . ? C61 C56 C55 119.8(3) . . ? C57 C56 C55 119.5(3) . . ? O4 C57 C56 117.0(2) . . ? O4 C57 C58 123.2(2) . . ? C56 C57 C58 119.7(3) . . ? C59 C58 C57 116.8(3) . . ? C59 C58 C76 120.3(2) . . ? C57 C58 C76 122.9(3) . . ? C60 C59 C58 124.3(3) . . ? C60 C59 H59A 117.9 . . ? C58 C59 H59A 117.9 . . ? C59 C60 C61 117.4(3) . . ? C59 C60 C86 121.1(3) . . ? C61 C60 C86 121.5(3) . . ? C60 C61 C56 120.9(3) . . ? C60 C61 H61A 119.6 . . ? C56 C61 H61A 119.6 . . ? C63 C62 N2 116.2(2) . . ? C63 C62 H62A 108.2 . . ? N2 C62 H62A 108.2 . . ? C63 C62 H62B 108.2 . . ? N2 C62 H62B 108.2 . . ? H62A C62 H62B 107.4 . . ? C68 C63 C64 121.1(3) . . ? C68 C63 C62 118.4(3) . . ? C64 C63 C62 120.5(2) . . ? O5 C64 C63 116.1(3) . . ? O5 C64 C65 124.3(3) . . ? C63 C64 C65 119.7(3) . . ? C66 C65 C64 116.3(3) . . ? C66 C65 C87 119.7(3) . . ? C64 C65 C87 123.9(2) . . ? C67 C66 C65 124.5(3) . . ? C67 C66 H66A 117.8 . . ? C65 C66 H66A 117.8 . . ? C68 C67 C66 117.7(3) . . ? C68 C67 C97 121.4(3) . . ? C66 C67 C97 120.9(3) . . ? C67 C68 C63 120.7(3) . . ? C67 C68 H68A 119.7 . . ? C63 C68 H68A 119.7 . . ? N2 C69 C70 118.2(2) . . ? N2 C69 H69A 107.8 . . ? C70 C69 H69A 107.8 . . ? N2 C69 H69B 107.8 . . ? C70 C69 H69B 107.8 . . ? H69A C69 H69B 107.1 . . ? C75 C70 C71 119.3(3) . . ? C75 C70 C69 120.0(2) . . ? C71 C70 C69 120.1(3) . . ? O6 C71 C72 121.9(2) . . ? O6 C71 C70 116.9(2) . . ? C72 C71 C70 121.1(3) . . ? C73 C72 C71 116.7(2) . . ? C73 C72 C98 121.4(3) . . ? C71 C72 C98 121.6(2) . . ? C72 C73 C74 123.5(3) . . ? C72 C73 H73A 118.2 . . ? C74 C73 H73A 118.2 . . ? C75 C74 C73 117.8(3) . . ? C75 C74 C108 121.0(3) . . ? C73 C74 C108 121.1(3) . . ? C70 C75 C74 121.3(3) . . ? C70 C75 H75A 119.3 . . ? C74 C75 H75A 119.3 . . ? C58 C76 C84 109.9(2) . . ? C58 C76 C81 110.5(2) . . ? C84 C76 C81 108.8(2) . . ? C58 C76 C80 112.4(2) . . ? C84 C76 C80 107.2(2) . . ? C81 C76 C80 108.0(2) . . ? C85 C77 C80 109.5(3) . . ? C85 C77 C82 109.5(3) . . ? C80 C77 C82 109.8(2) . . ? C85 C77 H77A 109.3 . . ? C80 C77 H77A 109.3 . . ? C82 C77 H77A 109.3 . . ? C83 C78 C82 109.8(2) . . ? C83 C78 C84 108.9(2) . . ? C82 C78 C84 109.7(2) . . ? C83 C78 H78A 109.5 . . ? C82 C78 H78A 109.5 . . ? C84 C78 H78A 109.5 . . ? C85 C79 C83 109.3(3) . . ? C85 C79 C81 109.0(3) . . ? C83 C79 C81 109.4(2) . . ? C85 C79 H79A 109.7 . . ? C83 C79 H79A 109.7 . . ? C81 C79 H79A 109.7 . . ? C77 C80 C76 110.9(3) . . ? C77 C80 H80A 109.5 . . ? C76 C80 H80A 109.5 . . ? C77 C80 H80B 109.5 . . ? C76 C80 H80B 109.5 . . ? H80A C80 H80B 108.0 . . ? C79 C81 C76 110.5(3) . . ? C79 C81 H81A 109.5 . . ? C76 C81 H81A 109.5 . . ? C79 C81 H81B 109.5 . . ? C76 C81 H81B 109.5 . . ? H81A C81 H81B 108.1 . . ? C78 C82 C77 108.8(3) . . ? C78 C82 H82A 109.9 . . ? C77 C82 H82A 109.9 . . ? C78 C82 H82B 109.9 . . ? C77 C82 H82B 109.9 . . ? H82A C82 H82B 108.3 . . ? C78 C83 C79 110.2(3) . . ? C78 C83 H83A 109.6 . . ? C79 C83 H83A 109.6 . . ? C78 C83 H83B 109.6 . . ? C79 C83 H83B 109.6 . . ? H83A C83 H83B 108.1 . . ? C76 C84 C78 111.2(2) . . ? C76 C84 H84A 109.4 . . ? C78 C84 H84A 109.4 . . ? C76 C84 H84B 109.4 . . ? C78 C84 H84B 109.4 . . ? H84A C84 H84B 108.0 . . ? C77 C85 C79 109.7(2) . . ? C77 C85 H85A 109.7 . . ? C79 C85 H85A 109.7 . . ? C77 C85 H85B 109.7 . . ? C79 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 . . ? C65 C87 C95 111.8(2) . . ? C65 C87 C92 108.1(2) . . ? C95 C87 C92 109.4(2) . . ? C65 C87 C91 112.8(2) . . ? C95 C87 C91 107.8(2) . . ? C92 C87 C91 106.8(2) . . ? C93 C88 C96 109.2(3) . . ? C93 C88 C91 110.4(3) . . ? C96 C88 C91 109.4(3) . . ? C93 C88 H88A 109.3 . . ? C96 C88 H88A 109.3 . . ? C91 C88 H88A 109.3 . . ? C95 C89 C93 109.7(3) . . ? C95 C89 C94 109.8(2) . . ? C93 C89 C94 109.0(2) . . ? C95 C89 H89A 109.4 . . ? C93 C89 H89A 109.4 . . ? C94 C89 H89A 109.4 . . ? C94 C90 C96 109.4(2) . . ? C94 C90 C92 109.6(2) . . ? C96 C90 C92 110.0(2) . . ? C94 C90 H90A 109.3 . . ? C96 C90 H90A 109.3 . . ? C92 C90 H90A 109.3 . . ? C88 C91 C87 111.1(2) . . ? C88 C91 H91A 109.4 . . ? C87 C91 H91A 109.4 . . ? C88 C91 H91B 109.4 . . ? C87 C91 H91B 109.4 . . ? H91A C91 H91B 108.0 . . ? C90 C92 C87 110.8(2) . . ? C90 C92 H92A 109.5 . . ? C87 C92 H92A 109.5 . . ? C90 C92 H92B 109.5 . . ? C87 C92 H92B 109.5 . . ? H92A C92 H92B 108.1 . . ? C88 C93 C89 109.0(3) . . ? C88 C93 H93A 109.9 . . ? C89 C93 H93A 109.9 . . ? C88 C93 H93B 109.9 . . ? C89 C93 H93B 109.9 . . ? H93A C93 H93B 108.3 . . ? C90 C94 C89 109.3(2) . . ? C90 C94 H94A 109.8 . . ? C89 C94 H94A 109.8 . . ? C90 C94 H94B 109.8 . . ? C89 C94 H94B 109.8 . . ? H94A C94 H94B 108.3 . . ? C89 C95 C87 110.8(2) . . ? C89 C95 H95A 109.5 . . ? C87 C95 H95A 109.5 . . ? C89 C95 H95B 109.5 . . ? C87 C95 H95B 109.5 . . ? H95A C95 H95B 108.1 . . ? C88 C96 C90 108.9(2) . . ? 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 . . ? C72 C98 C106 111.8(2) . . ? C72 C98 C102 114.0(2) . . ? C106 C98 C102 107.2(2) . . ? C72 C98 C103 107.4(2) . . ? C106 C98 C103 107.3(2) . . ? C102 C98 C103 108.9(2) . . ? C104 C99 C102 109.3(2) . . ? C104 C99 C107 109.6(2) . . ? C102 C99 C107 109.6(2) . . ? C104 C99 H99A 109.4 . . ? C102 C99 H99A 109.4 . . ? C107 C99 H99A 109.4 . . ? C105 C100 C104 110.0(2) . . ? C105 C100 C106 109.0(2) . . ? C104 C100 C106 110.2(2) . . ? C105 C100 H10A 109.2 . . ? C104 C100 H10A 109.2 . . ? C106 C100 H10A 109.2 . . ? C107 C101 C105 110.5(2) . . ? C107 C101 C103 109.1(2) . . ? C105 C101 C103 108.6(2) . . ? C107 C101 H10B 109.6 . . ? C105 C101 H10B 109.6 . . ? C103 C101 H10B 109.6 . . ? C99 C102 C98 111.1(2) . . ? C99 C102 H10C 109.4 . . ? C98 C102 H10C 109.4 . . ? C99 C102 H10D 109.4 . . ? C98 C102 H10D 109.4 . . ? H10C C102 H10D 108.0 . . ? C101 C103 C98 111.0(2) . . ? C101 C103 H10E 109.4 . . ? C98 C103 H10E 109.4 . . ? C101 C103 H10F 109.4 . . ? C98 C103 H10F 109.4 . . ? H10E C103 H10F 108.0 . . ? C100 C104 C99 109.2(2) . . ? C100 C104 H10G 109.8 . . ? C99 C104 H10G 109.8 . . ? C100 C104 H10H 109.8 . . ? C99 C104 H10H 109.8 . . ? H10G C104 H10H 108.3 . . ? C100 C105 C101 109.4(2) . . ? C100 C105 H10I 109.8 . . ? C101 C105 H10I 109.8 . . ? C100 C105 H10J 109.8 . . ? C101 C105 H10J 109.8 . . ? H10I C105 H10J 108.2 . . ? C100 C106 C98 110.9(2) . . ? C100 C106 H10K 109.5 . . ? C98 C106 H10K 109.5 . . ? C100 C106 H10L 109.5 . . ? C98 C106 H10L 109.5 . . ? H10K C106 H10L 108.1 . . ? C101 C107 C99 109.5(2) . . ? C101 C107 H10M 109.8 . . ? C99 C107 H10M 109.8 . . ? C101 C107 H10N 109.8 . . ? C99 C107 H10N 109.8 . . ? H10M C107 H10N 108.2 . . ? C74 C108 H10O 109.5 . . ? C74 C108 H10P 109.5 . . ? H10O C108 H10P 109.5 . . ? C74 C108 H10Q 109.5 . . ? H10O C108 H10Q 109.5 . . ? H10P C108 H10Q 109.5 . . ? O7 C109 H10R 109.5 . . ? O7 C109 H10S 109.5 . . ? H10R C109 H10S 109.5 . . ? O7 C109 H10T 109.5 . . ? H10R C109 H10T 109.5 . . ? H10S C109 H10T 109.5 . . ? O7 C110 C111 112.5(2) . . ? O7 C110 H11A 109.1 . . ? C111 C110 H11A 109.1 . . ? O7 C110 H11B 109.1 . . ? C111 C110 H11B 109.1 . . ? H11A C110 H11B 107.8 . . ? O8 C111 C110 113.3(2) . . ? O8 C111 H11C 108.9 . . ? C110 C111 H11C 108.9 . . ? O8 C111 H11D 108.9 . . ? C110 C111 H11D 108.9 . . ? H11C C111 H11D 107.7 . . ? O8 C112 H11E 109.5 . . ? O8 C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? O8 C112 H11G 109.5 . . ? H11E C112 H11G 109.5 . . ? H11F C112 H11G 109.5 . . ? C114 O9 C113 119.7(3) . . ? C115 O10 C116 111.6(5) . . ? C115 O10A C116 114.3(8) . . ? 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 122.2(4) . . ? O9 C114 H11K 106.8 . . ? C115 C114 H11K 106.8 . . ? O9 C114 H11L 106.8 . . ? C115 C114 H11L 106.8 . . ? H11K C114 H11L 106.6 . . ? O10A C115 C114 126.3(5) . . ? O10 C115 C114 118.3(4) . . ? O10A C115 H11M 122.9 . . ? O10 C115 H11M 107.7 . . ? C114 C115 H11M 107.7 . . ? O10A C115 H11N 75.2 . . ? O10 C115 H11N 107.7 . . ? C114 C115 H11N 107.7 . . ? H11M C115 H11N 107.1 . . ? O10A C115 H11O 105.8 . . ? O10 C115 H11O 79.0 . . ? C114 C115 H11O 105.8 . . ? H11N C115 H11O 136.5 . . ? O10A C115 H11P 105.8 . . ? O10 C115 H11P 132.5 . . ? C114 C115 H11P 105.8 . . ? H11M C115 H11P 72.1 . . ? H11O C115 H11P 106.2 . . ? O10 C116 H11Q 109.5 . . ? O10A C116 H11Q 123.1 . . ? O10 C116 H11R 109.5 . . ? O10A C116 H11R 78.6 . . ? H11Q C116 H11R 109.5 . . ? O10 C116 H11S 109.5 . . ? O10A C116 H11S 120.6 . . ? H11Q C116 H11S 109.5 . . ? H11R C116 H11S 109.5 . . ? O10 C116 H11T 97.3 . . ? O10A C116 H11T 109.5 . . ? H11R C116 H11T 109.3 . . ? H11S C116 H11T 120.9 . . ? O10 C116 H11U 139.6 . . ? O10A C116 H11U 109.5 . . ? H11Q C116 H11U 101.7 . . ? H11S C116 H11U 82.4 . . ? H11T C116 H11U 109.5 . . ? O10 C116 H11V 88.2 . . ? O10A C116 H11V 109.5 . . ? H11Q C116 H11V 102.8 . . ? H11R C116 H11V 134.4 . . ? H11T C116 H11V 109.5 . . ? H11U C116 H11V 109.5 . . ? C118 O12 C121 104.1(4) . . ? C118 O12 C117 108.8(4) . . ? C119 O13 C120 107.2(6) . . ? C122 O14 C120 107.9(6) . . ? O12 C117 H1AA 109.5 . . ? O12 C117 H1AB 109.5 . . ? O12 C117 H1AC 109.5 . . ? O12 C118 C122 106.9(4) . . ? O12 C118 C119 107.9(4) . . ? O12 C118 H1AD 110.1 . . ? C122 C118 H1AD 70.1 . . ? C119 C118 H1AD 110.1 . . ? O12 C118 H1AE 110.1 . . ? C122 C118 H1AE 140.5 . . ? C119 C118 H1AE 110.1 . . ? H1AD C118 H1AE 108.4 . . ? O12 C118 H1AF 110.3 . . ? C122 C118 H1AF 110.3 . . ? C119 C118 H1AF 139.3 . . ? H1AE C118 H1AF 68.8 . . ? O12 C118 H1AG 110.3 . . ? C122 C118 H1AG 110.3 . . ? C119 C118 H1AG 69.6 . . ? H1AD C118 H1AG 137.1 . . ? H1AF C118 H1AG 108.6 . . ? O13 C119 C118 106.7(6) . . ? O13 C119 H1AH 110.4 . . ? C118 C119 H1AH 110.4 . . ? O13 C119 H1AI 110.4 . . ? C118 C119 H1AI 110.4 . . ? H1AH C119 H1AI 108.6 . . ? O13 C120 H12B 109.5 . . ? O14 C120 H12B 147.8 . . ? O13 C120 H12C 109.5 . . ? O14 C120 H12C 95.6 . . ? H12B C120 H12C 109.5 . . ? O13 C120 H12D 109.5 . . ? O14 C120 H12D 79.3 . . ? H12B C120 H12D 109.5 . . ? H12C C120 H12D 109.5 . . ? O13 C120 H12E 73.0 . . ? O14 C120 H12E 109.5 . . ? H12C C120 H12E 134.4 . . ? H12D C120 H12E 112.2 . . ? O13 C120 H12F 106.1 . . ? O14 C120 H12F 109.5 . . ? H12B C120 H12F 88.4 . . ? H12D C120 H12F 131.2 . . ? H12E C120 H12F 109.5 . . ? O13 C120 H12G 140.6 . . ? O14 C120 H12G 109.5 . . ? H12B C120 H12G 88.1 . . ? H12C C120 H12G 96.3 . . ? H12E C120 H12G 109.5 . . ? H12F C120 H12G 109.5 . . ? O12 C121 H12H 109.5 . . ? O12 C121 H12I 109.5 . . ? H12H C121 H12I 109.5 . . ? O12 C121 H12J 109.5 . . ? H12H C121 H12J 109.5 . . ? H12I C121 H12J 109.5 . . ? O14 C122 C118 108.1(6) . . ? O14 C122 H12K 110.1 . . ? C118 C122 H12K 110.1 . . ? O14 C122 H12L 110.1 . . ? C118 C122 H12L 110.1 . . ? H12K C122 H12L 108.4 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3 U1 Se1 Se2 124.52(5) . . . . ? O1 U1 Se1 Se2 31.42(6) . . . . ? O2 U1 Se1 Se2 -149.50(5) . . . . ? O7 U1 Se1 Se2 -70.01(4) . . . . ? N1 U1 Se1 Se2 -164.27(18) . . . . ? O3 U1 Se1 U2 175.39(5) . . . . ? O1 U1 Se1 U2 82.29(6) . . . . ? O2 U1 Se1 U2 -98.63(5) . . . . ? O7 U1 Se1 U2 -19.13(4) . . . . ? N1 U1 Se1 U2 -113.39(18) . . . . ? Se2 U1 Se1 U2 50.874(10) . . . . ? O6 U2 Se1 Se2 -74.05(6) . . . . ? O5 U2 Se1 Se2 -157.21(5) . . . . ? O4 U2 Se1 Se2 37.81(6) . . . . ? O8 U2 Se1 Se2 107.37(4) . . . . ? N2 U2 Se1 Se2 174.23(10) . . . . ? O6 U2 Se1 U1 -127.87(6) . . . . ? O5 U2 Se1 U1 148.97(5) . . . . ? O4 U2 Se1 U1 -16.01(6) . . . . ? O8 U2 Se1 U1 53.54(4) . . . . ? N2 U2 Se1 U1 120.41(10) . . . . ? Se2 U2 Se1 U1 -53.821(10) . . . . ? U1 Se1 Se2 U2 125.020(8) . . . . ? U2 Se1 Se2 U1 -125.020(8) . . . . ? O6 U2 Se2 Se1 121.81(5) . . . . ? O5 U2 Se2 Se1 26.40(6) . . . . ? O4 U2 Se2 Se1 -151.44(5) . . . . ? O8 U2 Se2 Se1 -71.40(4) . . . . ? N2 U2 Se2 Se1 -168.84(19) . . . . ? O6 U2 Se2 U1 173.64(5) . . . . ? O5 U2 Se2 U1 78.23(6) . . . . ? O4 U2 Se2 U1 -99.61(5) . . . . ? O8 U2 Se2 U1 -19.57(4) . . . . ? N2 U2 Se2 U1 -117.01(19) . . . . ? Se1 U2 Se2 U1 51.828(10) . . . . ? O3 U1 Se2 Se1 -69.58(6) . . . . ? O1 U1 Se2 Se1 -153.44(5) . . . . ? O2 U1 Se2 Se1 40.78(7) . . . . ? O7 U1 Se2 Se1 109.60(4) . . . . ? N1 U1 Se2 Se1 171.17(10) . . . . ? O3 U1 Se2 U2 -124.35(6) . . . . ? O1 U1 Se2 U2 151.79(5) . . . . ? O2 U1 Se2 U2 -13.98(7) . . . . ? O7 U1 Se2 U2 54.83(4) . . . . ? N1 U1 Se2 U2 116.40(10) . . . . ? Se1 U1 Se2 U2 -54.767(11) . . . . ? O3 U1 O1 C3 45.9(3) . . . . ? O2 U1 O1 C3 -35.1(4) . . . . ? O7 U1 O1 C3 -114.1(3) . . . . ? N1 U1 O1 C3 -32.2(3) . . . . ? Se1 U1 O1 C3 143.2(3) . . . . ? Se2 U1 O1 C3 165.7(3) . . . . ? O3 U1 O2 C10 -77.9(3) . . . . ? O1 U1 O2 C10 4.1(4) . . . . ? O7 U1 O2 C10 87.7(3) . . . . ? N1 U1 O2 C10 1.2(3) . . . . ? Se1 U1 O2 C10 -174.4(3) . . . . ? Se2 U1 O2 C10 157.3(3) . . . . ? O1 U1 O3 C17 -32.7(2) . . . . ? O2 U1 O3 C17 115.1(2) . . . . ? O7 U1 O3 C17 70.5(3) . . . . ? N1 U1 O3 C17 41.2(2) . . . . ? Se1 U1 O3 C17 -155.0(2) . . . . ? Se2 U1 O3 C17 -111.8(2) . . . . ? O6 U2 O4 C57 -43.2(2) . . . . ? O5 U2 O4 C57 40.9(3) . . . . ? O8 U2 O4 C57 121.0(2) . . . . ? N2 U2 O4 C57 32.5(2) . . . . ? Se2 U2 O4 C57 -142.7(2) . . . . ? Se1 U2 O4 C57 -169.1(2) . . . . ? O6 U2 O5 C64 68.6(3) . . . . ? O4 U2 O5 C64 -14.8(4) . . . . ? O8 U2 O5 C64 -91.3(3) . . . . ? N2 U2 O5 C64 -6.3(3) . . . . ? Se2 U2 O5 C64 169.5(3) . . . . ? Se1 U2 O5 C64 -171.4(3) . . . . ? O5 U2 O6 C71 -13.9(2) . . . . ? O4 U2 O6 C71 135.8(2) . . . . ? O8 U2 O6 C71 85.3(3) . . . . ? N2 U2 O6 C71 59.5(2) . . . . ? Se2 U2 O6 C71 -135.6(2) . . . . ? Se1 U2 O6 C71 -90.7(2) . . . . ? O3 U1 O7 C109 -101.9(3) . . . . ? O1 U1 O7 C109 0.2(2) . . . . ? O2 U1 O7 C109 -147.3(2) . . . . ? N1 U1 O7 C109 -73.1(2) . . . . ? Se1 U1 O7 C109 123.74(19) . . . . ? Se2 U1 O7 C109 80.18(19) . . . . ? O3 U1 O7 C110 66.1(3) . . . . ? O1 U1 O7 C110 168.2(2) . . . . ? O2 U1 O7 C110 20.7(2) . . . . ? N1 U1 O7 C110 94.9(2) . . . . ? Se1 U1 O7 C110 -68.3(2) . . . . ? Se2 U1 O7 C110 -111.8(2) . . . . ? O6 U2 O8 C111 69.8(3) . . . . ? O5 U2 O8 C111 168.3(2) . . . . ? O4 U2 O8 C111 18.4(2) . . . . ? N2 U2 O8 C111 94.8(2) . . . . ? Se2 U2 O8 C111 -69.7(2) . . . . ? Se1 U2 O8 C111 -113.8(2) . . . . ? O6 U2 O8 C112 -110.8(2) . . . . ? O5 U2 O8 C112 -12.3(2) . . . . ? O4 U2 O8 C112 -162.2(2) . . . . ? N2 U2 O8 C112 -85.81(19) . . . . ? Se2 U2 O8 C112 109.72(19) . . . . ? Se1 U2 O8 C112 65.66(19) . . . . ? O3 U1 N1 C15 9.97(16) . . . . ? O1 U1 N1 C15 102.40(17) . . . . ? O2 U1 N1 C15 -79.25(16) . . . . ? O7 U1 N1 C15 -160.15(16) . . . . ? Se1 U1 N1 C15 -63.8(3) . . . . ? Se2 U1 N1 C15 138.89(13) . . . . ? O3 U1 N1 C1 -115.36(18) . . . . ? O1 U1 N1 C1 -22.93(17) . . . . ? O2 U1 N1 C1 155.42(19) . . . . ? O7 U1 N1 C1 74.51(17) . . . . ? Se1 U1 N1 C1 170.84(14) . . . . ? Se2 U1 N1 C1 13.6(2) . . . . ? O3 U1 N1 C8 130.95(17) . . . . ? O1 U1 N1 C8 -136.62(17) . . . . ? O2 U1 N1 C8 41.73(16) . . . . ? O7 U1 N1 C8 -39.18(16) . . . . ? Se1 U1 N1 C8 57.2(3) . . . . ? Se2 U1 N1 C8 -100.14(16) . . . . ? O6 U2 N2 C69 -6.84(17) . . . . ? O5 U2 N2 C69 87.13(18) . . . . ? O4 U2 N2 C69 -97.30(18) . . . . ? O8 U2 N2 C69 -178.12(18) . . . . ? Se2 U2 N2 C69 -79.3(3) . . . . ? Se1 U2 N2 C69 116.35(16) . . . . ? O6 U2 N2 C62 -131.69(18) . . . . ? O5 U2 N2 C62 -37.72(16) . . . . ? O4 U2 N2 C62 137.85(18) . . . . ? O8 U2 N2 C62 57.02(17) . . . . ? Se2 U2 N2 C62 155.80(15) . . . . ? Se1 U2 N2 C62 -8.5(2) . . . . ? O6 U2 N2 C55 115.52(16) . . . . ? O5 U2 N2 C55 -150.51(17) . . . . ? O4 U2 N2 C55 25.06(15) . . . . ? O8 U2 N2 C55 -55.77(15) . . . . ? Se2 U2 N2 C55 43.0(3) . . . . ? Se1 U2 N2 C55 -121.29(14) . . . . ? C15 N1 C1 C2 -61.6(3) . . . . ? C8 N1 C1 C2 -179.1(2) . . . . ? U1 N1 C1 C2 64.2(3) . . . . ? N1 C1 C2 C7 123.2(3) . . . . ? N1 C1 C2 C3 -60.6(4) . . . . ? U1 O1 C3 C2 45.5(4) . . . . ? U1 O1 C3 C4 -133.8(3) . . . . ? C7 C2 C3 O1 -177.4(3) . . . . ? C1 C2 C3 O1 6.5(4) . . . . ? C7 C2 C3 C4 2.0(4) . . . . ? C1 C2 C3 C4 -174.1(3) . . . . ? O1 C3 C4 C5 177.0(3) . . . . ? C2 C3 C4 C5 -2.3(4) . . . . ? O1 C3 C4 C22 -5.7(5) . . . . ? C2 C3 C4 C22 174.9(3) . . . . ? C3 C4 C5 C6 0.3(5) . . . . ? C22 C4 C5 C6 -177.3(3) . . . . ? C4 C5 C6 C7 2.1(5) . . . . ? C4 C5 C6 C32 -178.5(3) . . . . ? C5 C6 C7 C2 -2.4(5) . . . . ? C32 C6 C7 C2 178.1(3) . . . . ? C3 C2 C7 C6 0.5(5) . . . . ? C1 C2 C7 C6 176.6(3) . . . . ? C15 N1 C8 C9 50.7(3) . . . . ? C1 N1 C8 C9 169.2(2) . . . . ? U1 N1 C8 C9 -71.6(3) . . . . ? N1 C8 C9 C14 -134.1(3) . . . . ? N1 C8 C9 C10 46.6(4) . . . . ? U1 O2 C10 C9 -26.9(5) . . . . ? U1 O2 C10 C11 152.1(2) . . . . ? C14 C9 C10 O2 -172.5(3) . . . . ? C8 C9 C10 O2 6.8(4) . . . . ? C14 C9 C10 C11 8.5(4) . . . . ? C8 C9 C10 C11 -172.3(3) . . . . ? O2 C10 C11 C12 171.6(3) . . . . ? C9 C10 C11 C12 -9.4(4) . . . . ? O2 C10 C11 C33 -13.1(4) . . . . ? C9 C10 C11 C33 165.9(3) . . . . ? C10 C11 C12 C13 3.0(4) . . . . ? C33 C11 C12 C13 -172.3(3) . . . . ? C11 C12 C13 C14 4.4(5) . . . . ? C11 C12 C13 C43 -177.4(3) . . . . ? C12 C13 C14 C9 -5.5(4) . . . . ? C43 C13 C14 C9 176.3(3) . . . . ? C10 C9 C14 C13 -0.8(4) . . . . ? C8 C9 C14 C13 179.9(3) . . . . ? C1 N1 C15 C16 73.2(3) . . . . ? C8 N1 C15 C16 -173.0(2) . . . . ? U1 N1 C15 C16 -52.8(3) . . . . ? N1 C15 C16 C21 -124.2(3) . . . . ? N1 C15 C16 C17 63.8(4) . . . . ? U1 O3 C17 C16 -46.8(4) . . . . ? U1 O3 C17 C18 133.1(2) . . . . ? C21 C16 C17 O3 175.1(2) . . . . ? C15 C16 C17 O3 -12.8(4) . . . . ? C21 C16 C17 C18 -4.8(4) . . . . ? C15 C16 C17 C18 167.3(2) . . . . ? O3 C17 C18 C19 -174.3(2) . . . . ? C16 C17 C18 C19 5.6(4) . . . . ? O3 C17 C18 C44 9.1(4) . . . . ? C16 C17 C18 C44 -171.0(3) . . . . ? C17 C18 C19 C20 -1.9(4) . . . . ? C44 C18 C19 C20 174.8(3) . . . . ? C18 C19 C20 C21 -2.8(5) . . . . ? C18 C19 C20 C54 178.6(3) . . . . ? C19 C20 C21 C16 3.8(4) . . . . ? C54 C20 C21 C16 -177.5(3) . . . . ? C17 C16 C21 C20 -0.2(4) . . . . ? C15 C16 C21 C20 -172.3(3) . . . . ? C5 C4 C22 C27 179.8(3) . . . . ? C3 C4 C22 C27 2.6(4) . . . . ? C5 C4 C22 C26 -58.9(3) . . . . ? C3 C4 C22 C26 123.8(3) . . . . ? C5 C4 C22 C30 59.4(3) . . . . ? C3 C4 C22 C30 -117.9(3) . . . . ? C28 C23 C26 C22 -60.2(3) . . . . ? C31 C23 C26 C22 59.5(3) . . . . ? C4 C22 C26 C23 176.9(2) . . . . ? C27 C22 C26 C23 -57.8(3) . . . . ? C30 C22 C26 C23 57.7(3) . . . . ? C31 C25 C27 C22 -60.7(3) . . . . ? C29 C25 C27 C22 59.1(3) . . . . ? C4 C22 C27 C25 -178.7(2) . . . . ? C26 C22 C27 C25 58.5(3) . . . . ? C30 C22 C27 C25 -57.2(3) . . . . ? C29 C24 C28 C23 60.4(3) . . . . ? C30 C24 C28 C23 -59.4(3) . . . . ? C26 C23 C28 C24 59.9(3) . . . . ? C31 C23 C28 C24 -60.5(3) . . . . ? C28 C24 C29 C25 -60.8(3) . . . . ? C30 C24 C29 C25 59.4(3) . . . . ? C31 C25 C29 C24 61.4(3) . . . . ? C27 C25 C29 C24 -58.8(3) . . . . ? C28 C24 C30 C22 59.1(3) . . . . ? C29 C24 C30 C22 -60.7(3) . . . . ? C4 C22 C30 C24 -176.9(2) . . . . ? C27 C22 C30 C24 58.4(3) . . . . ? C26 C22 C30 C24 -57.1(3) . . . . ? C27 C25 C31 C23 59.3(3) . . . . ? C29 C25 C31 C23 -61.5(3) . . . . ? C28 C23 C31 C25 61.0(3) . . . . ? C26 C23 C31 C25 -59.1(3) . . . . ? C12 C11 C33 C38 -122.8(3) . . . . ? C10 C11 C33 C38 62.1(3) . . . . ? C12 C11 C33 C41 -1.8(4) . . . . ? C10 C11 C33 C41 -176.9(3) . . . . ? C12 C11 C33 C37 116.7(3) . . . . ? C10 C11 C33 C37 -58.4(3) . . . . ? C42 C34 C37 C33 -59.4(3) . . . . ? C39 C34 C37 C33 61.0(3) . . . . ? C11 C33 C37 C34 -179.8(2) . . . . ? C38 C33 C37 C34 57.2(3) . . . . ? C41 C33 C37 C34 -58.3(3) . . . . ? C42 C36 C38 C33 59.6(3) . . . . ? C40 C36 C38 C33 -60.5(3) . . . . ? C11 C33 C38 C36 -178.2(2) . . . . ? C41 C33 C38 C36 58.2(3) . . . . ? C37 C33 C38 C36 -57.2(3) . . . . ? C40 C35 C39 C34 -60.6(3) . . . . ? C41 C35 C39 C34 59.9(3) . . . . ? C37 C34 C39 C35 -60.4(3) . . . . ? C42 C34 C39 C35 59.7(3) . . . . ? C41 C35 C40 C36 -59.4(3) . . . . ? C39 C35 C40 C36 61.0(3) . . . . ? C42 C36 C40 C35 -60.3(3) . . . . ? C38 C36 C40 C35 59.8(3) . . . . ? C40 C35 C41 C33 59.9(3) . . . . ? C39 C35 C41 C33 -60.6(3) . . . . ? C11 C33 C41 C35 178.1(2) . . . . ? C38 C33 C41 C35 -57.9(3) . . . . ? C37 C33 C41 C35 58.3(3) . . . . ? C38 C36 C42 C34 -60.5(3) . . . . ? C40 C36 C42 C34 59.8(3) . . . . ? C37 C34 C42 C36 60.6(3) . . . . ? C39 C34 C42 C36 -59.8(3) . . . . ? C19 C18 C44 C49 118.6(3) . . . . ? C17 C18 C44 C49 -65.0(3) . . . . ? C19 C18 C44 C48 -2.2(4) . . . . ? C17 C18 C44 C48 174.3(3) . . . . ? C19 C18 C44 C52 -120.9(3) . . . . ? C17 C18 C44 C52 55.6(3) . . . . ? C53 C45 C48 C44 -60.7(3) . . . . ? C50 C45 C48 C44 60.4(3) . . . . ? C18 C44 C48 C45 -177.6(2) . . . . ? C49 C44 C48 C45 58.3(3) . . . . ? C52 C44 C48 C45 -57.4(3) . . . . ? C53 C47 C49 C44 60.3(3) . . . . ? C51 C47 C49 C44 -59.6(3) . . . . ? C18 C44 C49 C47 178.9(2) . . . . ? C48 C44 C49 C47 -57.7(3) . . . . ? C52 C44 C49 C47 57.4(3) . . . . ? C51 C46 C50 C45 -59.9(3) . . . . ? C52 C46 C50 C45 60.3(3) . . . . ? C53 C45 C50 C46 60.8(3) . . . . ? C48 C45 C50 C46 -60.0(3) . . . . ? C50 C46 C51 C47 60.4(3) . . . . ? C52 C46 C51 C47 -60.1(3) . . . . ? C49 C47 C51 C46 60.1(3) . . . . ? C53 C47 C51 C46 -60.6(3) . . . . ? C51 C46 C52 C44 60.0(3) . . . . ? C50 C46 C52 C44 -60.4(3) . . . . ? C18 C44 C52 C46 178.8(2) . . . . ? C49 C44 C52 C46 -57.7(3) . . . . ? C48 C44 C52 C46 57.3(3) . . . . ? C48 C45 C53 C47 59.6(3) . . . . ? C50 C45 C53 C47 -61.4(3) . . . . ? C49 C47 C53 C45 -59.7(3) . . . . ? C51 C47 C53 C45 60.6(3) . . . . ? C69 N2 C55 C56 56.7(3) . . . . ? C62 N2 C55 C56 176.0(2) . . . . ? U2 N2 C55 C56 -69.5(3) . . . . ? N2 C55 C56 C61 -115.2(3) . . . . ? N2 C55 C56 C57 65.0(3) . . . . ? U2 O4 C57 C56 -49.8(4) . . . . ? U2 O4 C57 C58 131.1(2) . . . . ? C61 C56 C57 O4 177.1(3) . . . . ? C55 C56 C57 O4 -3.1(4) . . . . ? C61 C56 C57 C58 -3.7(4) . . . . ? C55 C56 C57 C58 176.0(3) . . . . ? O4 C57 C58 C59 -177.9(3) . . . . ? C56 C57 C58 C59 3.0(4) . . . . ? O4 C57 C58 C76 2.7(4) . . . . ? C56 C57 C58 C76 -176.4(3) . . . . ? C57 C58 C59 C60 0.3(4) . . . . ? C76 C58 C59 C60 179.8(3) . . . . ? C58 C59 C60 C61 -2.9(4) . . . . ? C58 C59 C60 C86 176.8(3) . . . . ? C59 C60 C61 C56 2.1(4) . . . . ? C86 C60 C61 C56 -177.5(3) . . . . ? C57 C56 C61 C60 1.1(4) . . . . ? C55 C56 C61 C60 -178.7(3) . . . . ? C69 N2 C62 C63 -52.9(3) . . . . ? C55 N2 C62 C63 -170.2(2) . . . . ? U2 N2 C62 C63 74.1(3) . . . . ? N2 C62 C63 C68 123.2(3) . . . . ? N2 C62 C63 C64 -59.0(4) . . . . ? U2 O5 C64 C63 25.0(4) . . . . ? U2 O5 C64 C65 -154.1(2) . . . . ? C68 C63 C64 O5 -177.4(2) . . . . ? C62 C63 C64 O5 4.8(4) . . . . ? C68 C63 C64 C65 1.6(4) . . . . ? C62 C63 C64 C65 -176.1(2) . . . . ? O5 C64 C65 C66 177.5(2) . . . . ? C63 C64 C65 C66 -1.5(4) . . . . ? O5 C64 C65 C87 0.0(4) . . . . ? C63 C64 C65 C87 -179.0(3) . . . . ? C64 C65 C66 C67 -0.1(4) . . . . ? C87 C65 C66 C67 177.6(3) . . . . ? C65 C66 C67 C68 1.5(4) . . . . ? C65 C66 C67 C97 -179.6(3) . . . . ? C66 C67 C68 C63 -1.3(4) . . . . ? C97 C67 C68 C63 179.8(3) . . . . ? C64 C63 C68 C67 -0.2(4) . . . . ? C62 C63 C68 C67 177.6(3) . . . . ? C62 N2 C69 C70 83.5(3) . . . . ? C55 N2 C69 C70 -161.6(2) . . . . ? U2 N2 C69 C70 -39.0(3) . . . . ? N2 C69 C70 C75 -128.7(3) . . . . ? N2 C69 C70 C71 60.2(3) . . . . ? U2 O6 C71 C72 118.6(2) . . . . ? U2 O6 C71 C70 -60.8(3) . . . . ? C75 C70 C71 O6 176.8(2) . . . . ? C69 C70 C71 O6 -12.1(4) . . . . ? C75 C70 C71 C72 -2.7(4) . . . . ? C69 C70 C71 C72 168.5(2) . . . . ? O6 C71 C72 C73 -177.0(2) . . . . ? C70 C71 C72 C73 2.5(4) . . . . ? O6 C71 C72 C98 7.8(4) . . . . ? C70 C71 C72 C98 -172.7(2) . . . . ? C71 C72 C73 C74 -0.5(4) . . . . ? C98 C72 C73 C74 174.7(3) . . . . ? C72 C73 C74 C75 -1.2(4) . . . . ? C72 C73 C74 C108 179.9(3) . . . . ? C71 C70 C75 C74 0.8(4) . . . . ? C69 C70 C75 C74 -170.3(3) . . . . ? C73 C74 C75 C70 1.0(4) . . . . ? C108 C74 C75 C70 180.0(3) . . . . ? C59 C58 C76 C84 -123.3(3) . . . . ? C57 C58 C76 C84 56.1(4) . . . . ? C59 C58 C76 C81 116.7(3) . . . . ? C57 C58 C76 C81 -63.9(3) . . . . ? C59 C58 C76 C80 -4.0(4) . . . . ? C57 C58 C76 C80 175.4(3) . . . . ? C85 C77 C80 C76 -59.6(3) . . . . ? C82 C77 C80 C76 60.6(3) . . . . ? C58 C76 C80 C77 -179.6(2) . . . . ? C84 C76 C80 C77 -58.8(3) . . . . ? C81 C76 C80 C77 58.3(3) . . . . ? C85 C79 C81 C76 60.6(3) . . . . ? C83 C79 C81 C76 -58.9(3) . . . . ? C58 C76 C81 C79 177.9(2) . . . . ? C84 C76 C81 C79 57.2(3) . . . . ? C80 C76 C81 C79 -58.8(3) . . . . ? C83 C78 C82 C77 -60.1(3) . . . . ? C84 C78 C82 C77 59.5(3) . . . . ? C85 C77 C82 C78 60.4(3) . . . . ? C80 C77 C82 C78 -59.8(3) . . . . ? C82 C78 C83 C79 59.9(3) . . . . ? C84 C78 C83 C79 -60.3(3) . . . . ? C85 C79 C83 C78 -58.9(3) . . . . ? C81 C79 C83 C78 60.5(3) . . . . ? C58 C76 C84 C78 -178.9(2) . . . . ? C81 C76 C84 C78 -57.8(3) . . . . ? C80 C76 C84 C78 58.7(3) . . . . ? C83 C78 C84 C76 59.5(3) . . . . ? C82 C78 C84 C76 -60.6(3) . . . . ? C80 C77 C85 C79 60.2(3) . . . . ? C82 C77 C85 C79 -60.3(3) . . . . ? C83 C79 C85 C77 59.1(3) . . . . ? C81 C79 C85 C77 -60.6(3) . . . . ? C66 C65 C87 C95 129.7(3) . . . . ? C64 C65 C87 C95 -52.8(3) . . . . ? C66 C65 C87 C92 -109.8(3) . . . . ? C64 C65 C87 C92 67.6(3) . . . . ? C66 C65 C87 C91 8.1(4) . . . . ? C64 C65 C87 C91 -174.5(3) . . . . ? C93 C88 C91 C87 -59.0(3) . . . . ? C96 C88 C91 C87 61.1(3) . . . . ? C65 C87 C91 C88 -178.3(2) . . . . ? C95 C87 C91 C88 57.8(3) . . . . ? C92 C87 C91 C88 -59.7(3) . . . . ? C94 C90 C92 C87 59.5(3) . . . . ? C96 C90 C92 C87 -60.7(3) . . . . ? C65 C87 C92 C90 -179.1(2) . . . . ? C95 C87 C92 C90 -57.1(3) . . . . ? C91 C87 C92 C90 59.2(3) . . . . ? C96 C88 C93 C89 -61.6(3) . . . . ? C91 C88 C93 C89 58.7(3) . . . . ? C95 C89 C93 C88 -59.6(3) . . . . ? C94 C89 C93 C88 60.7(3) . . . . ? C96 C90 C94 C89 60.2(3) . . . . ? C92 C90 C94 C89 -60.4(3) . . . . ? C95 C89 C94 C90 60.2(3) . . . . ? C93 C89 C94 C90 -60.0(3) . . . . ? C93 C89 C95 C87 61.0(3) . . . . ? C94 C89 C95 C87 -58.8(3) . . . . ? C65 C87 C95 C89 176.5(2) . . . . ? C92 C87 C95 C89 56.8(3) . . . . ? C91 C87 C95 C89 -59.0(3) . . . . ? C93 C88 C96 C90 61.6(3) . . . . ? C91 C88 C96 C90 -59.4(3) . . . . ? C94 C90 C96 C88 -60.9(3) . . . . ? C92 C90 C96 C88 59.5(3) . . . . ? C73 C72 C98 C106 6.7(4) . . . . ? C71 C72 C98 C106 -178.3(2) . . . . ? C73 C72 C98 C102 128.6(3) . . . . ? C71 C72 C98 C102 -56.5(3) . . . . ? C73 C72 C98 C103 -110.7(3) . . . . ? C71 C72 C98 C103 64.3(3) . . . . ? C104 C99 C102 C98 61.3(3) . . . . ? C107 C99 C102 C98 -58.8(3) . . . . ? C72 C98 C102 C99 176.3(2) . . . . ? C106 C98 C102 C99 -59.4(3) . . . . ? C103 C98 C102 C99 56.3(3) . . . . ? C107 C101 C103 C98 59.8(3) . . . . ? C105 C101 C103 C98 -60.7(3) . . . . ? C72 C98 C103 C101 179.2(2) . . . . ? C106 C98 C103 C101 58.8(3) . . . . ? C102 C98 C103 C101 -56.9(3) . . . . ? C105 C100 C104 C99 -60.8(3) . . . . ? C106 C100 C104 C99 59.3(3) . . . . ? C102 C99 C104 C100 -59.9(3) . . . . ? C107 C99 C104 C100 60.3(3) . . . . ? C104 C100 C105 C101 59.5(3) . . . . ? C106 C100 C105 C101 -61.3(3) . . . . ? C107 C101 C105 C100 -58.5(3) . . . . ? C103 C101 C105 C100 61.1(3) . . . . ? C105 C100 C106 C98 61.1(3) . . . . ? C104 C100 C106 C98 -59.7(3) . . . . ? C72 C98 C106 C100 -176.2(2) . . . . ? C102 C98 C106 C100 58.1(3) . . . . ? C103 C98 C106 C100 -58.7(3) . . . . ? C105 C101 C107 C99 58.3(3) . . . . ? C103 C101 C107 C99 -61.0(3) . . . . ? C104 C99 C107 C101 -59.2(3) . . . . ? C102 C99 C107 C101 60.8(3) . . . . ? C109 O7 C110 C111 -85.0(3) . . . . ? U1 O7 C110 C111 106.2(2) . . . . ? C112 O8 C111 C110 -71.7(3) . . . . ? U2 O8 C111 C110 107.8(2) . . . . ? O7 C110 C111 O8 -73.2(3) . . . . ? C113 O9 C114 C115 -175.6(5) . . . . ? C116 O10A C115 O10 63.7(13) . . . . ? C116 O10A C115 C114 150.8(8) . . . . ? C116 O10 C115 O10A -66.0(10) . . . . ? C116 O10 C115 C114 -179.8(6) . . . . ? O9 C114 C115 O10A 0.6(16) . . . . ? O9 C114 C115 O10 38.5(10) . . . . ? C115 O10 C116 O10A 58.6(8) . . . . ? C115 O10A C116 O10 -69.8(13) . . . . ? C121 O12 C118 C122 142.2(6) . . . . ? C117 O12 C118 C122 -170.3(5) . . . . ? C121 O12 C118 C119 -172.0(5) . . . . ? C117 O12 C118 C119 -124.6(6) . . . . ? C120 O13 C119 C118 -175.1(5) . . . . ? O12 C118 C119 O13 -89.8(6) . . . . ? C122 C118 C119 O13 6.2(5) . . . . ? C119 O13 C120 O14 -15.2(5) . . . . ? C122 O14 C120 O13 10.9(5) . . . . ? C120 O14 C122 C118 171.0(4) . . . . ? O12 C118 C122 O14 87.6(5) . . . . ? C119 C118 C122 O14 -10.7(6) . . . . ? _diffrn_measured_fraction_theta_max 0.901 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.284 _refine_diff_density_min -0.767 _refine_diff_density_rms 0.119 _iucr_refine_instructions_details ; TITL SF1104 in P-1, FRANKE/MEYER, [mu-Se2, mu-O,O-DME{U(Ad_ArO)3N)}2].2DME CELL 0.71073 14.6186 14.8584 27.0913 90.0175 93.0811 116.8421 ZERR 2.00 0.0001 0.0001 0.0003 0.0005 0.0005 0.0004 LATT 1 SFAC C H N O Se U UNIT 240 324 4 24 4 4 ACTA 52 TEMP -173.000 SIZE 0.42 0.28 0.16 BOND .5 $H HTAB CONF WPDB -1 MPLA 3 O1 O2 O3 U1 N1 MPLA 3 O4 O5 O6 U2 N2 FMAP 2 PLAN 20 L.S. 8 LIST 4 WGHT 0.023500 1.746400 FVAR 0.06106 0.47907 0.65003 U1 6 0.298530 0.223607 0.309401 11.00000 0.00915 0.00954 = 0.00925 0.00081 0.00093 0.00406 U2 6 0.201395 0.336718 0.153848 11.00000 0.00936 0.00974 = 0.01006 -0.00008 -0.00066 0.00478 SE1 5 0.297282 0.400756 0.259844 11.00000 0.02284 0.01219 = 0.01311 -0.00140 -0.00426 0.00963 SE2 5 0.371344 0.321765 0.210370 11.00000 0.01193 0.02122 = 0.01328 0.00594 0.00222 0.00937 O1 4 0.416862 0.177496 0.299159 11.00000 0.01063 0.01475 = 0.01342 0.00329 0.00109 0.00582 O2 4 0.160066 0.197453 0.345624 11.00000 0.01441 0.01200 = 0.01048 0.00301 0.00222 0.00551 O3 4 0.379063 0.300812 0.375774 11.00000 0.01615 0.01345 = 0.01138 0.00027 -0.00370 0.00546 O4 4 0.174862 0.201823 0.110866 11.00000 0.01171 0.01189 = 0.00934 -0.00208 -0.00180 0.00568 O5 4 0.156829 0.454014 0.170932 11.00000 0.01204 0.01315 = 0.01325 -0.00184 -0.00260 0.00799 O6 4 0.282327 0.421731 0.093352 11.00000 0.01121 0.01076 = 0.01564 0.00224 0.00029 0.00576 O7 4 0.163079 0.087107 0.252003 11.00000 0.01088 0.01401 = 0.01582 -0.00302 0.00067 0.00454 O8 4 0.059672 0.204754 0.200561 11.00000 0.01382 0.01225 = 0.01294 -0.00290 0.00273 0.00513 N1 3 0.261623 0.075097 0.368382 11.00000 0.00948 0.01033 = 0.01174 -0.00285 0.00044 0.00365 N2 3 0.058269 0.317259 0.087254 11.00000 0.01069 0.00980 = 0.01143 -0.00164 0.00048 0.00453 C1 1 0.307482 0.009189 0.352129 11.00000 0.01595 0.00623 = 0.01585 0.00333 0.00467 0.00416 AFIX 23 H1A 2 0.279145 -0.016431 0.318154 11.00000 -1.20000 H1B 2 0.284008 -0.049836 0.373748 11.00000 -1.20000 AFIX 0 C2 1 0.422824 0.055484 0.352192 11.00000 0.01414 0.01204 = 0.01050 -0.00170 0.00124 0.00537 C3 1 0.475668 0.138442 0.322501 11.00000 0.01600 0.01241 = 0.00934 0.00033 -0.00118 0.00841 C4 1 0.582839 0.176233 0.318888 11.00000 0.01482 0.01290 = 0.01202 0.00062 0.00134 0.00818 C5 1 0.630293 0.128467 0.347741 11.00000 0.01354 0.02056 = 0.02096 0.00306 0.00190 0.00986 AFIX 43 H5A 2 0.702299 0.152789 0.346029 11.00000 -1.20000 AFIX 0 C6 1 0.579777 0.048612 0.378452 11.00000 0.02139 0.01818 = 0.01923 0.00390 -0.00109 0.01281 C7 1 0.474550 0.011824 0.379330 11.00000 0.02226 0.01381 = 0.01620 0.00258 0.00354 0.01177 AFIX 43 H7A 2 0.436954 -0.044563 0.398954 11.00000 -1.20000 AFIX 0 C8 1 0.147761 0.006065 0.364670 11.00000 0.01288 0.01001 = 0.01545 0.00205 0.00198 0.00352 AFIX 23 H8A 2 0.125500 -0.009661 0.329227 11.00000 -1.20000 H8B 2 0.135922 -0.058074 0.380447 11.00000 -1.20000 AFIX 0 C9 1 0.080025 0.044433 0.387364 11.00000 0.00883 0.01389 = 0.01292 -0.00195 -0.00149 0.00318 C10 1 0.092172 0.142001 0.379049 11.00000 0.00931 0.01413 = 0.00925 -0.00158 0.00035 0.00305 C11 1 0.035552 0.179676 0.405815 11.00000 0.01170 0.01340 = 0.00804 -0.00197 -0.00306 0.00415 C12 1 -0.041679 0.110574 0.434071 11.00000 0.01377 0.01614 = 0.01249 -0.00176 0.00358 0.00615 AFIX 43 H12A 2 -0.082753 0.133569 0.451005 11.00000 -1.20000 AFIX 0 C13 1 -0.061622 0.010768 0.438754 11.00000 0.01299 0.01508 = 0.01143 0.00040 0.00068 0.00303 C14 1 0.003120 -0.020383 0.416796 11.00000 0.01391 0.01319 = 0.01379 0.00087 -0.00071 0.00424 AFIX 43 H14A 2 -0.004970 -0.086780 0.421851 11.00000 -1.20000 AFIX 0 C15 1 0.295515 0.110979 0.420623 11.00000 0.01676 0.01610 = 0.00798 0.00181 0.00244 0.00799 AFIX 23 H15A 2 0.284990 0.051648 0.440587 11.00000 -1.20000 H15B 2 0.249412 0.137634 0.432562 11.00000 -1.20000 AFIX 0 C16 1 0.405159 0.190851 0.431400 11.00000 0.01508 0.01317 = 0.01162 -0.00314 -0.00007 0.00621 C17 1 0.439528 0.287264 0.411966 11.00000 0.01447 0.01645 = 0.01014 -0.00181 0.00090 0.00833 C18 1 0.533535 0.368324 0.428899 11.00000 0.01814 0.01535 = 0.01014 0.00002 0.00121 0.00794 C19 1 0.594411 0.344971 0.462687 11.00000 0.01598 0.01451 = 0.02159 -0.00150 -0.00494 0.00512 AFIX 43 H19A 2 0.659222 0.397441 0.474109 11.00000 -1.20000 AFIX 0 C20 1 0.564855 0.248343 0.480559 11.00000 0.02401 0.01966 = 0.01882 -0.00149 -0.00608 0.01106 C21 1 0.468687 0.172922 0.465603 11.00000 0.01975 0.01110 = 0.01541 0.00043 -0.00152 0.00656 AFIX 43 H21A 2 0.445748 0.107715 0.478987 11.00000 -1.20000 AFIX 0 C22 1 0.652223 0.260037 0.285669 11.00000 0.01137 0.01056 = 0.01394 0.00199 0.00164 0.00467 C23 1 0.814714 0.426564 0.284530 11.00000 0.01122 0.01549 = 0.01950 0.00006 -0.00130 0.00355 AFIX 13 H23A 2 0.870858 0.480120 0.305871 11.00000 -1.20000 AFIX 0 C24 1 0.775521 0.297868 0.216733 11.00000 0.01402 0.01901 = 0.01643 -0.00008 0.00339 0.00699 AFIX 13 H24A 2 0.805943 0.267243 0.193889 11.00000 -1.20000 AFIX 0 C25 1 0.670231 0.390809 0.221710 11.00000 0.01335 0.02183 = 0.01621 0.00534 0.00281 0.00953 AFIX 13 H25A 2 0.631492 0.420827 0.202019 11.00000 -1.20000 AFIX 0 C26 1 0.740845 0.344516 0.317194 11.00000 0.01469 0.01230 = 0.01786 0.00132 -0.00047 0.00569 AFIX 23 H26A 2 0.711972 0.375080 0.340373 11.00000 -1.20000 H26B 2 0.779070 0.315047 0.336976 11.00000 -1.20000 AFIX 0 C27 1 0.596955 0.309507 0.254870 11.00000 0.01197 0.01353 = 0.01497 0.00174 -0.00017 0.00687 AFIX 23 H27A 2 0.540050 0.257174 0.234044 11.00000 -1.20000 H27B 2 0.566988 0.340289 0.277311 11.00000 -1.20000 AFIX 0 C28 1 0.861287 0.379926 0.249352 11.00000 0.01286 0.02423 = 0.01959 0.00533 0.00177 0.00827 AFIX 23 H28A 2 0.909526 0.432808 0.228390 11.00000 -1.20000 H28B 2 0.900035 0.350393 0.268672 11.00000 -1.20000 AFIX 0 C29 1 0.717646 0.345080 0.186442 11.00000 0.01534 0.02348 = 0.01471 0.00043 0.00210 0.00686 AFIX 23 H29A 2 0.662914 0.292931 0.164586 11.00000 -1.20000 H29B 2 0.765484 0.398250 0.165469 11.00000 -1.20000 AFIX 0 C30 1 0.700752 0.215920 0.249033 11.00000 0.01424 0.01770 = 0.01741 -0.00262 0.00124 0.00748 AFIX 23 H30A 2 0.737721 0.183978 0.267879 11.00000 -1.20000 H30B 2 0.645594 0.163155 0.227613 11.00000 -1.20000 AFIX 0 C31 1 0.756703 0.473657 0.253819 11.00000 0.01802 0.01512 = 0.02108 0.00422 0.00402 0.00681 AFIX 23 H31A 2 0.727626 0.505693 0.276052 11.00000 -1.20000 H31B 2 0.804459 0.526226 0.232564 11.00000 -1.20000 AFIX 0 C32 1 0.636659 0.003253 0.409130 11.00000 0.02690 0.03881 = 0.04264 0.01828 0.00624 0.02212 AFIX 137 H32A 2 0.625087 0.007719 0.444149 11.00000 -1.50000 H32B 2 0.710298 0.040221 0.404154 11.00000 -1.50000 H32C 2 0.611602 -0.067695 0.399049 11.00000 -1.50000 AFIX 0 C33 1 0.061613 0.291363 0.407592 11.00000 0.01248 0.01218 = 0.01169 -0.00057 0.00225 0.00544 C34 1 0.202900 0.466093 0.431559 11.00000 0.01379 0.01552 = 0.02061 -0.00502 0.00085 0.00470 AFIX 13 H34A 2 0.275746 0.504571 0.444887 11.00000 -1.20000 AFIX 0 C35 1 0.020988 0.425544 0.444441 11.00000 0.01552 0.01917 = 0.02336 -0.00736 0.00151 0.00924 AFIX 13 H35A 2 -0.025835 0.436677 0.466524 11.00000 -1.20000 AFIX 0 C36 1 0.080966 0.443692 0.358989 11.00000 0.03349 0.01844 = 0.01654 0.00093 -0.00311 0.01542 AFIX 13 H36A 2 0.074086 0.467504 0.325112 11.00000 -1.20000 AFIX 0 C37 1 0.173940 0.353624 0.429006 11.00000 0.01165 0.01377 = 0.01592 -0.00233 -0.00069 0.00472 AFIX 23 H37A 2 0.181329 0.330447 0.462566 11.00000 -1.20000 H37B 2 0.221226 0.342423 0.407861 11.00000 -1.20000 AFIX 0 C38 1 0.051202 0.331281 0.356215 11.00000 0.01829 0.01462 = 0.01455 -0.00287 -0.00209 0.00753 AFIX 23 H38A 2 0.095950 0.319497 0.333608 11.00000 -1.20000 H38B 2 -0.020639 0.293781 0.342550 11.00000 -1.20000 AFIX 0 C39 1 0.132211 0.484542 0.465657 11.00000 0.02093 0.01641 = 0.01617 -0.00404 0.00156 0.00845 AFIX 23 H39A 2 0.139209 0.461702 0.499346 11.00000 -1.20000 H39B 2 0.151439 0.557488 0.467755 11.00000 -1.20000 AFIX 0 C40 1 0.010220 0.462308 0.392905 11.00000 0.02204 0.01876 = 0.03109 -0.00705 -0.00821 0.01240 AFIX 23 H40A 2 0.029178 0.535220 0.394629 11.00000 -1.20000 H40B 2 -0.061909 0.425618 0.379525 11.00000 -1.20000 AFIX 0 C41 1 -0.008201 0.313061 0.441617 11.00000 0.01320 0.01923 = 0.01962 -0.00397 0.00263 0.00660 AFIX 23 H41A 2 -0.080618 0.275106 0.428827 11.00000 -1.20000 H41B 2 -0.002184 0.289401 0.475230 11.00000 -1.20000 AFIX 0 C42 1 0.191868 0.501616 0.379553 11.00000 0.02501 0.01070 = 0.02217 -0.00035 0.00508 0.00586 AFIX 23 H42A 2 0.211975 0.574796 0.380796 11.00000 -1.20000 H42B 2 0.237914 0.490204 0.357645 11.00000 -1.20000 AFIX 0 C43 1 -0.148899 -0.061162 0.468073 11.00000 0.01655 0.01786 = 0.02401 0.00331 0.00734 0.00561 AFIX 137 H43A 2 -0.173868 -0.022861 0.488108 11.00000 -1.50000 H43B 2 -0.124625 -0.099668 0.489787 11.00000 -1.50000 H43C 2 -0.204859 -0.107651 0.445357 11.00000 -1.50000 AFIX 0 C44 1 0.564260 0.476720 0.413374 11.00000 0.01318 0.01272 = 0.01521 -0.00034 0.00007 0.00641 C45 1 0.693558 0.661075 0.427072 11.00000 0.01631 0.01401 = 0.02654 -0.00118 -0.00607 0.00358 AFIX 13 H45A 2 0.759064 0.707413 0.445775 11.00000 -1.20000 AFIX 0 C46 1 0.508531 0.616229 0.412193 11.00000 0.01854 0.01422 = 0.02233 -0.00314 -0.00199 0.00936 AFIX 13 H46A 2 0.452408 0.633392 0.420667 11.00000 -1.20000 AFIX 0 C47 1 0.608570 0.600264 0.343520 11.00000 0.02851 0.01454 = 0.01510 0.00555 0.00498 0.00651 AFIX 13 H47A 2 0.617612 0.607291 0.307165 11.00000 -1.20000 AFIX 0 C48 1 0.665191 0.552430 0.440941 11.00000 0.01606 0.01439 = 0.02319 -0.00066 -0.00397 0.00575 AFIX 23 H48A 2 0.657613 0.545750 0.477035 11.00000 -1.20000 H48B 2 0.721378 0.536164 0.432820 11.00000 -1.20000 AFIX 0 C49 1 0.579970 0.491341 0.357521 11.00000 0.02193 0.01730 = 0.01578 0.00118 0.00521 0.00863 AFIX 23 H49A 2 0.635200 0.474213 0.348694 11.00000 -1.20000 H49B 2 0.515994 0.445017 0.338521 11.00000 -1.20000 AFIX 0 C50 1 0.608435 0.688098 0.440659 11.00000 0.02583 0.00991 = 0.02190 -0.00099 -0.00283 0.00649 AFIX 23 H50A 2 0.599684 0.681711 0.476678 11.00000 -1.20000 H50B 2 0.626876 0.758681 0.431936 11.00000 -1.20000 AFIX 0 C51 1 0.522508 0.626997 0.356676 11.00000 0.02435 0.01413 = 0.02157 0.00414 -0.00412 0.00648 AFIX 23 H51A 2 0.540468 0.697145 0.347294 11.00000 -1.20000 H51B 2 0.457567 0.581375 0.338149 11.00000 -1.20000 AFIX 0 C52 1 0.479492 0.507312 0.426200 11.00000 0.01620 0.01277 = 0.01352 -0.00024 0.00100 0.00564 AFIX 23 H52A 2 0.413889 0.461439 0.408252 11.00000 -1.20000 H52B 2 0.469333 0.500077 0.462089 11.00000 -1.20000 AFIX 0 C53 1 0.708793 0.673005 0.371724 11.00000 0.02069 0.01837 = 0.03179 0.00775 0.00801 0.00647 AFIX 23 H53A 2 0.765287 0.657549 0.363185 11.00000 -1.20000 H53B 2 0.727120 0.743335 0.362545 11.00000 -1.20000 AFIX 0 C54 1 0.635691 0.227810 0.516234 11.00000 0.03144 0.02030 = 0.04161 0.00122 -0.01712 0.00940 AFIX 137 H54A 2 0.603978 0.155965 0.523838 11.00000 -1.50000 H54B 2 0.647969 0.268021 0.546769 11.00000 -1.50000 H54C 2 0.701126 0.246109 0.501260 11.00000 -1.50000 AFIX 0 C55 1 0.000657 0.208450 0.070550 11.00000 0.00839 0.01280 = 0.01313 0.00104 -0.00095 0.00328 AFIX 23 H55A 2 -0.021846 0.166434 0.100057 11.00000 -1.20000 H55B 2 -0.061769 0.198992 0.050439 11.00000 -1.20000 AFIX 0 C56 1 0.061109 0.171254 0.040802 11.00000 0.01278 0.00645 = 0.01507 0.00082 0.00043 0.00243 C57 1 0.147506 0.166808 0.063125 11.00000 0.01296 0.01082 = 0.00990 0.00010 0.00071 0.00418 C58 1 0.201028 0.125868 0.036235 11.00000 0.01104 0.00919 = 0.01528 0.00241 0.00173 0.00332 C59 1 0.166117 0.096093 -0.012903 11.00000 0.01371 0.01134 = 0.01078 -0.00010 0.00242 0.00429 AFIX 43 H59A 2 0.200971 0.068115 -0.031414 11.00000 -1.20000 AFIX 0 C60 1 0.083880 0.104694 -0.036454 11.00000 0.01409 0.00815 = 0.01217 0.00272 -0.00008 0.00019 C61 1 0.030562 0.141318 -0.008448 11.00000 0.01135 0.01174 = 0.01463 0.00159 -0.00232 0.00292 AFIX 43 H61A 2 -0.027587 0.146002 -0.023117 11.00000 -1.20000 AFIX 0 C62 1 -0.018994 0.338543 0.112547 11.00000 0.00983 0.01832 = 0.01715 0.00096 0.00093 0.00807 AFIX 23 H62A 2 -0.082702 0.312897 0.090798 11.00000 -1.20000 H62B 2 -0.035792 0.299681 0.143256 11.00000 -1.20000 AFIX 0 C63 1 0.012654 0.447093 0.125716 11.00000 0.01171 0.01373 = 0.01563 0.00293 0.00320 0.00675 C64 1 0.100323 0.502251 0.157049 11.00000 0.00993 0.01280 = 0.01508 0.00432 0.00415 0.00660 C65 1 0.125400 0.602487 0.171500 11.00000 0.01311 0.01574 = 0.01462 0.00278 0.00271 0.00831 C66 1 0.060216 0.641334 0.151960 11.00000 0.01815 0.01537 = 0.02574 0.00216 0.00352 0.01023 AFIX 43 H66A 2 0.075602 0.708572 0.161221 11.00000 -1.20000 AFIX 0 C67 1 -0.025113 0.588400 0.120065 11.00000 0.01243 0.01984 = 0.02112 0.00401 0.00217 0.00871 C68 1 -0.048692 0.490041 0.107587 11.00000 0.00973 0.01820 = 0.01561 0.00135 -0.00082 0.00605 AFIX 43 H68A 2 -0.107578 0.451302 0.086348 11.00000 -1.20000 AFIX 0 C69 1 0.094804 0.380219 0.042865 11.00000 0.01200 0.01459 = 0.01012 0.00052 -0.00284 0.00597 AFIX 23 H69A 2 0.035146 0.384658 0.026123 11.00000 -1.20000 H69B 2 0.117651 0.343742 0.019839 11.00000 -1.20000 AFIX 0 C70 1 0.180314 0.486170 0.050399 11.00000 0.01125 0.01297 = 0.01153 0.00147 0.00207 0.00550 C71 1 0.276849 0.502314 0.071829 11.00000 0.01355 0.01460 = 0.00753 0.00201 0.00211 0.00896 C72 1 0.362210 0.596945 0.071243 11.00000 0.01280 0.01442 = 0.00751 -0.00039 0.00025 0.00822 C73 1 0.346127 0.674691 0.050337 11.00000 0.01086 0.01213 = 0.01037 0.00123 0.00148 0.00276 AFIX 43 H73A 2 0.402942 0.739848 0.049791 11.00000 -1.20000 AFIX 0 C74 1 0.251104 0.661994 0.030171 11.00000 0.01620 0.01415 = 0.01014 0.00032 -0.00076 0.00703 C75 1 0.169168 0.566378 0.030288 11.00000 0.01084 0.02072 = 0.01280 -0.00169 -0.00202 0.00848 AFIX 43 H75A 2 0.103965 0.555689 0.016261 11.00000 -1.20000 AFIX 0 C76 1 0.292612 0.112811 0.059014 11.00000 0.01599 0.01696 = 0.01145 0.00117 0.00289 0.00885 C77 1 0.422451 0.046294 0.047299 11.00000 0.02840 0.03943 = 0.01612 0.00469 0.00724 0.02627 AFIX 13 H77A 2 0.446627 0.011769 0.023272 11.00000 -1.20000 AFIX 0 C78 1 0.351797 0.035821 0.129797 11.00000 0.01999 0.01982 = 0.01156 0.00341 0.00181 0.01304 AFIX 13 H78A 2 0.329321 -0.005271 0.160038 11.00000 -1.20000 AFIX 0 C79 1 0.473621 0.203402 0.098426 11.00000 0.01200 0.01811 = 0.03403 0.00243 -0.00341 0.00459 AFIX 13 H79A 2 0.531194 0.271016 0.108194 11.00000 -1.20000 AFIX 0 C80 1 0.331544 0.058602 0.023123 11.00000 0.02436 0.02713 = 0.01111 0.00278 0.00491 0.01681 AFIX 23 H80A 2 0.275067 -0.008656 0.013484 11.00000 -1.20000 H80B 2 0.353083 0.098135 -0.007200 11.00000 -1.20000 AFIX 0 C81 1 0.383083 0.216583 0.073811 11.00000 0.01544 0.01655 = 0.01982 0.00436 -0.00065 0.00648 AFIX 23 H81A 2 0.405720 0.257717 0.044035 11.00000 -1.20000 H81B 2 0.360222 0.252673 0.097057 11.00000 -1.20000 AFIX 0 C82 1 0.388846 -0.017372 0.093591 11.00000 0.02500 0.02273 = 0.01791 -0.00151 -0.00191 0.01730 AFIX 23 H82A 2 0.332801 -0.085134 0.084385 11.00000 -1.20000 H82B 2 0.447295 -0.025683 0.109175 11.00000 -1.20000 AFIX 0 C83 1 0.438341 0.139427 0.144249 11.00000 0.02158 0.02511 = 0.01968 -0.00301 -0.00762 0.01634 AFIX 23 H83A 2 0.496755 0.132052 0.160544 11.00000 -1.20000 H83B 2 0.414293 0.173508 0.168033 11.00000 -1.20000 AFIX 0 C84 1 0.260976 0.048652 0.105379 11.00000 0.01436 0.01504 = 0.01390 0.00169 0.00393 0.00874 AFIX 23 H84A 2 0.204028 -0.018571 0.096119 11.00000 -1.20000 H84B 2 0.235963 0.081481 0.129359 11.00000 -1.20000 AFIX 0 C85 1 0.509956 0.150065 0.061753 11.00000 0.01931 0.04579 = 0.02933 0.01749 0.00829 0.01946 AFIX 23 H85A 2 0.532529 0.190948 0.031896 11.00000 -1.20000 H85B 2 0.569130 0.142494 0.076951 11.00000 -1.20000 AFIX 0 C86 1 0.054347 0.075867 -0.090312 11.00000 0.01756 0.01705 = 0.01315 -0.00121 -0.00121 0.00522 AFIX 137 H86A 2 -0.020643 0.043562 -0.095567 11.00000 -1.50000 H86B 2 0.080411 0.028762 -0.100323 11.00000 -1.50000 H86C 2 0.084035 0.136499 -0.110127 11.00000 -1.50000 AFIX 0 C87 1 0.220315 0.670066 0.204945 11.00000 0.01568 0.01217 = 0.01310 -0.00027 0.00153 0.00805 C88 1 0.320978 0.838659 0.250961 11.00000 0.02390 0.01321 = 0.02369 -0.00489 0.00255 0.00936 AFIX 13 H88A 2 0.320273 0.903731 0.259692 11.00000 -1.20000 AFIX 0 C89 1 0.325142 0.684374 0.284598 11.00000 0.02294 0.01323 = 0.01182 0.00096 0.00069 0.00528 AFIX 13 H89A 2 0.328156 0.648715 0.315480 11.00000 -1.20000 AFIX 0 C90 1 0.414962 0.760347 0.207989 11.00000 0.01473 0.01543 = 0.01655 0.00139 0.00208 0.00660 AFIX 13 H90A 2 0.476269 0.774138 0.188793 11.00000 -1.20000 AFIX 0 C91 1 0.223181 0.772257 0.218785 11.00000 0.01691 0.01384 = 0.02464 -0.00126 0.00295 0.00816 AFIX 23 H91A 2 0.220986 0.807966 0.188240 11.00000 -1.20000 H91B 2 0.161976 0.760168 0.237048 11.00000 -1.20000 AFIX 0 C92 1 0.316824 0.694145 0.176222 11.00000 0.01471 0.01231 = 0.01337 0.00027 0.00090 0.00675 AFIX 23 H92A 2 0.317984 0.630431 0.166542 11.00000 -1.20000 H92B 2 0.314205 0.729678 0.145677 11.00000 -1.20000 AFIX 0 C93 1 0.326181 0.785197 0.298285 11.00000 0.02860 0.02072 = 0.01830 -0.00660 0.00215 0.00845 AFIX 23 H93A 2 0.266668 0.772920 0.317935 11.00000 -1.20000 H93B 2 0.389774 0.827990 0.318515 11.00000 -1.20000 AFIX 0 C94 1 0.419501 0.705343 0.254964 11.00000 0.01813 0.00986 = 0.01789 -0.00054 -0.00165 0.00543 AFIX 23 H94A 2 0.483237 0.747288 0.275293 11.00000 -1.20000 H94B 2 0.420106 0.640937 0.246191 11.00000 -1.20000 AFIX 0 C95 1 0.226448 0.618229 0.253335 11.00000 0.01831 0.01344 = 0.01553 0.00032 0.00322 0.00637 AFIX 23 H95A 2 0.166088 0.605330 0.272455 11.00000 -1.20000 H95B 2 0.224990 0.552481 0.245530 11.00000 -1.20000 AFIX 0 C96 1 0.415507 0.860548 0.222034 11.00000 0.01771 0.01327 = 0.01885 -0.00068 -0.00194 0.00584 AFIX 23 H96A 2 0.478761 0.903093 0.242545 11.00000 -1.20000 H96B 2 0.414244 0.897475 0.191799 11.00000 -1.20000 AFIX 0 C97 1 -0.090787 0.636580 0.100558 11.00000 0.01987 0.02424 = 0.03552 0.00026 -0.00577 0.01471 AFIX 137 H97A 2 -0.146125 0.588911 0.077945 11.00000 -1.50000 H97B 2 -0.048415 0.697559 0.082839 11.00000 -1.50000 H97C 2 -0.120444 0.654543 0.128227 11.00000 -1.50000 AFIX 0 C98 1 0.470583 0.612757 0.088976 11.00000 0.00895 0.01002 = 0.01200 -0.00051 -0.00108 0.00418 C99 1 0.585934 0.591027 0.156391 11.00000 0.01371 0.01519 = 0.01320 0.00193 -0.00062 0.00746 AFIX 13 H99A 2 0.588310 0.567866 0.190877 11.00000 -1.20000 AFIX 0 C100 1 0.659706 0.736889 0.100718 11.00000 0.01043 0.01039 = 0.02200 0.00427 -0.00140 0.00143 AFIX 13 H10A 2 0.710251 0.809642 0.098810 11.00000 -1.20000 AFIX 0 C101 1 0.609549 0.563204 0.068001 11.00000 0.01175 0.01743 = 0.01306 0.00205 0.00274 0.00719 AFIX 13 H10B 2 0.627429 0.522186 0.044688 11.00000 -1.20000 AFIX 0 C102 1 0.478188 0.579696 0.142522 11.00000 0.01501 0.01282 = 0.01070 0.00097 -0.00080 0.00735 AFIX 23 H10C 2 0.462000 0.621393 0.165638 11.00000 -1.20000 H10D 2 0.427098 0.508397 0.145719 11.00000 -1.20000 AFIX 0 C103 1 0.501202 0.550676 0.053501 11.00000 0.01089 0.01474 = 0.01119 0.00053 0.00082 0.00566 AFIX 23 H10E 2 0.451141 0.478483 0.054487 11.00000 -1.20000 H10F 2 0.499195 0.573260 0.019260 11.00000 -1.20000 AFIX 0 C104 1 0.664160 0.701891 0.153393 11.00000 0.01582 0.01518 = 0.01717 -0.00135 -0.00517 0.00565 AFIX 23 H10G 2 0.648430 0.743410 0.176827 11.00000 -1.20000 H10H 2 0.734020 0.710013 0.162512 11.00000 -1.20000 AFIX 0 C105 1 0.686201 0.675000 0.064826 11.00000 0.01196 0.01861 = 0.01607 0.00337 0.00131 0.00596 AFIX 23 H10I 2 0.756783 0.684308 0.073083 11.00000 -1.20000 H10J 2 0.683366 0.697953 0.030730 11.00000 -1.20000 AFIX 0 C106 1 0.551193 0.724204 0.086204 11.00000 0.01187 0.00992 = 0.01412 -0.00007 -0.00127 0.00324 AFIX 23 H10K 2 0.549377 0.747720 0.052145 11.00000 -1.20000 H10L 2 0.534265 0.766234 0.108756 11.00000 -1.20000 AFIX 0 C107 1 0.611604 0.527009 0.120555 11.00000 0.01309 0.01509 = 0.01604 0.00372 0.00035 0.00694 AFIX 23 H10M 2 0.680537 0.532938 0.129936 11.00000 -1.20000 H10N 2 0.560876 0.455190 0.122306 11.00000 -1.20000 AFIX 0 C108 1 0.238353 0.749013 0.008156 11.00000 0.02021 0.01846 = 0.02682 0.00105 -0.00714 0.01064 AFIX 137 H10O 2 0.183540 0.756562 0.024133 11.00000 -1.50000 H10P 2 0.220387 0.735972 -0.027386 11.00000 -1.50000 H10Q 2 0.302836 0.811127 0.013397 11.00000 -1.50000 AFIX 0 C109 1 0.185848 0.014499 0.227003 11.00000 0.02717 0.02129 = 0.01933 -0.00195 0.00351 0.01425 AFIX 137 H10R 2 0.155656 0.003036 0.193006 11.00000 -1.50000 H10S 2 0.156904 -0.049211 0.244517 11.00000 -1.50000 H10T 2 0.260452 0.040352 0.226504 11.00000 -1.50000 AFIX 0 C110 1 0.054770 0.060587 0.247387 11.00000 0.01137 0.01499 = 0.01760 -0.00115 0.00093 0.00308 AFIX 23 H11A 2 0.037268 0.090247 0.275921 11.00000 -1.20000 H11B 2 0.014485 -0.013682 0.248372 11.00000 -1.20000 AFIX 0 C111 1 0.024921 0.096987 0.200223 11.00000 0.01353 0.01166 = 0.01345 -0.00326 0.00012 0.00296 AFIX 23 H11C 2 0.054086 0.078049 0.172205 11.00000 -1.20000 H11D 2 -0.050807 0.062396 0.194760 11.00000 -1.20000 AFIX 0 C112 1 0.002685 0.235337 0.233064 11.00000 0.02084 0.02086 = 0.02050 -0.00200 0.00547 0.01218 AFIX 137 H11E 2 -0.070497 0.200919 0.222539 11.00000 -1.50000 H11F 2 0.027467 0.308498 0.231614 11.00000 -1.50000 H11G 2 0.012513 0.217293 0.267038 11.00000 -1.50000 AFIX 0 O9 4 0.185961 0.007170 0.735918 11.00000 0.02425 0.08191 = 0.03379 0.02286 -0.00134 0.00087 PART 1 O10 4 0.240092 -0.061256 0.826802 31.00000 0.02888 0.01781 = 0.02961 0.00051 0.00151 0.00316 PART 2 O10A 4 0.226094 -0.021875 0.837897 -31.00000 0.01508 0.03429 = 0.03649 -0.00183 0.00093 0.00724 PART 0 C113 1 0.174374 0.019383 0.685892 11.00000 0.03319 0.07039 = 0.02989 0.00853 0.00456 -0.00026 AFIX 137 H11H 2 0.104110 0.008735 0.677446 11.00000 -1.50000 H11I 2 0.187703 -0.029757 0.667414 11.00000 -1.50000 H11J 2 0.223074 0.087851 0.677263 11.00000 -1.50000 AFIX 0 C114 1 0.277236 0.050622 0.758443 11.00000 0.04766 0.05506 = 0.04349 0.01032 -0.01072 -0.01874 AFIX 23 H11K 2 0.302926 0.124226 0.754780 11.00000 -1.20000 H11L 2 0.321971 0.031108 0.739575 11.00000 -1.20000 AFIX 0 C115 1 0.294657 0.035341 0.808497 11.00000 0.03582 0.01903 = 0.05585 0.00579 -0.01885 -0.00558 PART 1 AFIX 23 H11M 2 0.368793 0.055175 0.814436 31.00000 -1.20000 H11N 2 0.279579 0.082362 0.828435 31.00000 -1.20000 PART 2 AFIX 23 H11O 2 0.347687 0.011162 0.809428 -31.00000 -1.20000 H11P 2 0.327563 0.103293 0.824618 -31.00000 -1.20000 PART 0 AFIX 0 C116 1 0.265693 -0.064417 0.877434 11.00000 0.02754 0.04911 = 0.03388 0.00610 -0.00419 0.01015 PART 1 AFIX 33 H11Q 2 0.227259 -0.133358 0.888885 31.00000 -1.50000 H11R 2 0.248109 -0.018670 0.896277 31.00000 -1.50000 H11S 2 0.339522 -0.043422 0.882362 31.00000 -1.50000 PART 2 AFIX 33 H11T 2 0.215316 -0.134302 0.882564 -31.00000 -1.50000 H11U 2 0.278047 -0.024476 0.908069 -31.00000 -1.50000 H11V 2 0.330207 -0.062931 0.868118 -31.00000 -1.50000 AFIX 0 PART 0 O12 4 0.974159 0.793437 0.285695 11.00000 0.06740 0.02036 = 0.05867 0.00402 -0.03955 -0.00359 PART 1 O13 4 1.094292 0.754119 0.371173 21.00000 0.02429 0.02717 = 0.03837 -0.00028 -0.00129 0.00674 PART 2 O14 4 1.030689 0.750611 0.386908 -21.00000 0.03990 0.03498 = 0.02412 -0.00028 0.01146 0.00999 PART 1 C117 1 0.875562 0.772951 0.256450 21.00000 0.01779 0.02667 = 0.05855 0.01326 -0.00825 0.00686 AFIX 137 H1AA 2 0.867848 0.835084 0.254857 21.00000 -1.50000 H1AB 2 0.817306 0.720939 0.272621 21.00000 -1.50000 H1AC 2 0.877524 0.749530 0.222885 21.00000 -1.50000 AFIX 0 PART 0 C118 1 0.965570 0.703724 0.304772 11.00000 0.02621 0.02178 = 0.04050 -0.01105 -0.00316 0.00728 PART 1 AFIX 23 H1AD 2 1.015453 0.685104 0.290078 21.00000 -1.20000 H1AE 2 0.895547 0.648833 0.297005 21.00000 -1.20000 PART 2 AFIX 23 H1AF 2 0.965175 0.658363 0.277898 -21.00000 -1.20000 H1AG 2 0.901025 0.669148 0.321940 -21.00000 -1.20000 AFIX 0 PART 1 C119 1 0.987946 0.719337 0.362165 21.00000 0.01372 0.02105 = 0.04004 0.00216 -0.00022 0.00288 AFIX 23 H1AH 2 0.966973 0.769448 0.374658 21.00000 -1.20000 H1AI 2 0.949520 0.654923 0.378933 21.00000 -1.20000 AFIX 0 PART 0 C120 1 1.114488 0.760411 0.424015 11.00000 0.06659 0.03391 = 0.03346 0.00529 -0.00822 0.01973 PART 1 AFIX 33 H12B 2 1.188233 0.784693 0.431713 21.00000 -1.50000 H12C 2 1.076525 0.693475 0.437787 21.00000 -1.50000 H12D 2 1.092446 0.807345 0.438495 21.00000 -1.50000 PART 2 AFIX 33 H12E 2 1.181047 0.795587 0.409340 -21.00000 -1.50000 H12F 2 1.103977 0.693121 0.433872 -21.00000 -1.50000 H12G 2 1.113325 0.798943 0.453135 -21.00000 -1.50000 AFIX 0 PART 2 C121 1 0.937664 0.767954 0.233569 -21.00000 0.05378 0.02775 = 0.04580 0.00050 -0.01554 0.00475 AFIX 137 H12H 2 0.955497 0.715974 0.221599 -21.00000 -1.50000 H12I 2 0.970214 0.828390 0.213835 -21.00000 -1.50000 H12J 2 0.862937 0.742501 0.230504 -21.00000 -1.50000 AFIX 0 C122 1 1.056188 0.729918 0.340276 -21.00000 0.02697 0.01524 = 0.02219 -0.00290 0.00209 0.00528 AFIX 23 H12K 2 1.073676 0.672908 0.342344 -21.00000 -1.20000 H12L 2 1.116374 0.789741 0.329011 -21.00000 -1.20000 PART 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM SF1104 in P-1, FRANKE/MEYER, [mu-Se2, mu-O,O-DME{U(Ad_ArO)3N)}2].2DME REM R1 = 0.0299 for 21281 Fo > 4sig(Fo) and 0.0457 for all 26524 data REM 1292 parameters refined using 0 restraints END WGHT 0.0236 1.7525 REM Highest difference peak 1.284, deepest hole -0.767, 1-sigma level 0.119 Q1 1 0.1423 0.3276 0.1632 11.00000 0.05 1.28 Q2 1 0.2593 0.3418 0.1482 11.00000 0.05 1.19 Q3 1 0.3588 0.2329 0.3004 11.00000 0.05 1.15 Q4 1 0.2393 0.2163 0.3203 11.00000 0.05 0.94 Q5 1 0.1826 0.2684 0.1629 11.00000 0.05 0.90 Q6 1 0.3182 0.3202 0.2235 11.00000 0.05 0.71 Q7 1 0.2076 0.0702 0.7348 11.00000 0.05 0.68 Q8 1 0.3402 0.2659 0.3404 11.00000 0.05 0.68 Q9 1 0.2379 0.3798 0.1825 11.00000 0.05 0.68 Q10 1 0.3189 0.3005 0.3001 11.00000 0.05 0.67 Q11 1 0.2375 0.0722 0.7653 11.00000 0.05 0.66 Q12 1 0.3772 0.0386 0.3500 11.00000 0.05 0.64 Q13 1 0.2972 0.1694 0.3273 11.00000 0.05 0.63 Q14 1 0.1538 0.2948 0.1259 11.00000 0.05 0.62 Q15 1 0.2815 0.1981 0.2754 11.00000 0.05 0.61 Q16 1 0.6434 0.1792 0.5086 11.00000 0.05 0.60 Q17 1 0.4358 0.3338 0.1955 11.00000 0.05 0.60 Q18 1 0.1620 0.4621 0.4471 11.00000 0.05 0.57 Q19 1 0.2141 0.4037 0.1405 11.00000 0.05 0.57 Q20 1 0.0574 0.4604 0.3766 11.00000 0.05 0.56 ; _database_code_depnum_ccdc_archive 'CCDC 965196' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_sf1217a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; 0.93(C108 H132 N2 O6 Se4 U2), 0.07(C108 H132 N2 O6 Se2 U2), 2(C7 H8), 0.25(C6 H14)' ; _chemical_formula_sum 'C123.50 H151.50 N2 O6 Se3.86 U2' _chemical_formula_weight 2540.81 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 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 11.2872(8) _cell_length_b 16.8161(12) _cell_length_c 28.943(2) _cell_angle_alpha 85.729(2) _cell_angle_beta 87.925(2) _cell_angle_gamma 89.368(2) _cell_volume 5474.6(7) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 9649 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 28.71 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.541 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2539 _exptl_absorpt_coefficient_mu 4.293 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.489 _exptl_absorpt_correction_T_max 0.604 _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'ImuS micro-focus tube' _diffrn_radiation_monochromator 'Quazar focussing montel optics' _diffrn_measurement_device_type 'Bruker Kappa APEX II' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 83.33 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 100676 _diffrn_reflns_av_R_equivalents 0.0304 _diffrn_reflns_av_sigmaI/netI 0.0293 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 27.88 _reflns_number_total 26070 _reflns_number_gt 22409 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _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 in the central U-Se4-U unit with a small fraction of U-S,S-U (< 7 % being present). ; _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^)+(0.0367P)^2^+11.9614P] 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 26070 _refine_ls_number_parameters 1339 _refine_ls_number_restraints 315 _refine_ls_R_factor_all 0.0379 _refine_ls_R_factor_gt 0.0296 _refine_ls_wR_factor_ref 0.0789 _refine_ls_wR_factor_gt 0.0752 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.011 _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 0.55811(3) 0.13795(2) 0.232539(11) 0.01542(6) Uani 0.9311(13) 1 d P A 1 U2 U 0.31004(3) 0.30757(2) 0.316380(13) 0.01541(6) Uani 0.9311(13) 1 d P A 1 U1A U 0.5414(4) 0.1615(3) 0.23669(17) 0.0190(8) Uani 0.0689(13) 1 d P A 2 U2A U 0.3219(5) 0.2941(3) 0.30437(18) 0.0215(9) Uani 0.0689(13) 1 d P A 2 Se1 Se 0.29372(9) 0.17705(6) 0.24890(4) 0.01890(13) Uani 0.9311(13) 1 d P A 1 Se2 Se 0.38021(3) 0.26767(2) 0.193975(12) 0.02146(10) Uani 0.9311(13) 1 d P A 1 Se3 Se 0.49888(3) 0.35408(2) 0.237682(12) 0.01977(10) Uani 0.9311(13) 1 d P A 1 Se4 Se 0.57461(14) 0.27219(10) 0.29735(3) 0.01867(17) Uani 0.9311(13) 1 d P A 1 Se1A Se 0.287(2) 0.1637(12) 0.2534(8) 0.065(6) Uani 0.0689(13) 1 d PU A 2 Se2A Se 0.579(2) 0.2701(15) 0.3099(5) 0.024(3) Uani 0.0689(13) 1 d PU A 2 N1 N 0.7712(2) 0.09855(17) 0.24982(9) 0.0204(6) Uani 1 1 d . . . N2 N 0.0928(2) 0.28669(16) 0.34121(10) 0.0196(6) Uani 1 1 d . . . O1 O 0.53745(19) 0.06316(13) 0.29439(8) 0.0176(4) Uani 1 1 d . . . O2 O 0.5758(2) 0.03153(16) 0.19820(8) 0.0247(5) Uani 1 1 d . . . O3 O 0.6637(2) 0.20501(14) 0.18106(8) 0.0219(5) Uani 1 1 d . . . O4 O 0.2139(2) 0.38855(14) 0.27044(8) 0.0208(5) Uani 1 1 d . . . O5 O 0.2922(2) 0.37775(14) 0.37377(9) 0.0262(5) Uani 1 1 d . . . O6 O 0.32014(19) 0.21059(13) 0.36732(8) 0.0178(4) Uani 1 1 d . . . C1 C 0.7801(3) 0.0782(2) 0.30096(11) 0.0199(6) Uani 1 1 d . A . H1A H 0.7496 0.1242 0.3174 0.024 Uiso 1 1 calc R . . H1B H 0.8650 0.0715 0.3079 0.024 Uiso 1 1 calc R . . C2 C 0.7156(3) 0.00493(19) 0.32064(11) 0.0185(6) Uani 1 1 d . . . C3 C 0.5920(3) 0.00036(19) 0.31713(11) 0.0176(6) Uani 1 1 d . A . C4 C 0.5294(3) -0.06753(19) 0.33664(11) 0.0187(6) Uani 1 1 d . . . C5 C 0.5971(3) -0.1267(2) 0.35937(13) 0.0265(7) Uani 1 1 d . A . H5A H 0.5571 -0.1724 0.3732 0.032 Uiso 1 1 calc R . . C6 C 0.7203(3) -0.1237(2) 0.36326(14) 0.0282(8) Uani 1 1 d . . . C7 C 0.7780(3) -0.0568(2) 0.34339(12) 0.0241(7) Uani 1 1 d . A . H7A H 0.8616 -0.0530 0.3454 0.029 Uiso 1 1 calc R . . C8 C 0.8138(3) 0.0289(2) 0.22403(12) 0.0247(7) Uani 1 1 d . A . H8A H 0.7844 -0.0204 0.2413 0.030 Uiso 1 1 calc R . . H8B H 0.9014 0.0272 0.2245 0.030 Uiso 1 1 calc R . . C9 C 0.7783(3) 0.0273(2) 0.17389(12) 0.0239(7) Uani 1 1 d . . . C10 C 0.6582(3) 0.0188(2) 0.16379(11) 0.0212(7) Uani 1 1 d . A . C11 C 0.6245(3) -0.0016(2) 0.11995(11) 0.0196(6) Uani 1 1 d . . . C12 C 0.7157(3) -0.0061(2) 0.08626(11) 0.0225(7) Uani 1 1 d . A . H12A H 0.6958 -0.0197 0.0562 0.027 Uiso 1 1 calc R . . C13 C 0.8343(3) 0.0084(2) 0.09438(12) 0.0264(7) Uani 1 1 d . . . C14 C 0.8641(3) 0.0236(2) 0.13879(12) 0.0264(7) Uani 1 1 d . A . H14A H 0.9448 0.0316 0.1453 0.032 Uiso 1 1 calc R . . C15 C 0.8506(3) 0.1692(2) 0.23951(11) 0.0233(7) Uani 1 1 d . A . H15A H 0.8180 0.2132 0.2572 0.028 Uiso 1 1 calc R . . H15B H 0.9291 0.1549 0.2520 0.028 Uiso 1 1 calc R . . C16 C 0.8702(3) 0.2012(2) 0.19011(12) 0.0258(7) Uani 1 1 d . . . C17 C 0.7739(3) 0.2244(2) 0.16248(12) 0.0238(7) Uani 1 1 d . A . C18 C 0.7932(3) 0.2651(2) 0.11862(12) 0.0259(7) Uani 1 1 d . . . C19 C 0.9115(3) 0.2786(3) 0.10424(13) 0.0352(9) Uani 1 1 d . A . H19A H 0.9267 0.3057 0.0747 0.042 Uiso 1 1 calc R . . C20 C 1.0083(3) 0.2549(3) 0.13047(14) 0.0376(10) Uani 1 1 d . . . C21 C 0.9861(3) 0.2157(3) 0.17378(13) 0.0322(9) Uani 1 1 d . A . H21A H 1.0504 0.1986 0.1924 0.039 Uiso 1 1 calc R . . C22 C 0.3955(3) -0.07758(18) 0.33202(11) 0.0171(6) Uani 1 1 d . A . C23 C 0.2306(3) -0.0923(2) 0.27573(13) 0.0314(8) Uani 1 1 d . A . H23A H 0.2126 -0.0939 0.2422 0.038 Uiso 1 1 calc R . . C24 C 0.2182(3) -0.1670(2) 0.35334(12) 0.0244(7) Uani 1 1 d . A . H24A H 0.1933 -0.2180 0.3708 0.029 Uiso 1 1 calc R . . C25 C 0.1905(3) -0.0196(2) 0.34691(14) 0.0273(8) Uani 1 1 d . A . H25A H 0.1462 0.0261 0.3598 0.033 Uiso 1 1 calc R . . C26 C 0.3648(3) -0.0812(2) 0.28050(12) 0.0254(7) Uani 1 1 d . . . H26A H 0.3901 -0.0313 0.2628 0.030 Uiso 1 1 calc R A . H26B H 0.4084 -0.1261 0.2673 0.030 Uiso 1 1 calc R . . C27 C 0.3240(3) -0.00848(19) 0.35248(12) 0.0206(7) Uani 1 1 d . . . H27A H 0.3405 -0.0069 0.3858 0.025 Uiso 1 1 calc R A . H27B H 0.3491 0.0429 0.3364 0.025 Uiso 1 1 calc R . . C28 C 0.1906(3) -0.1707(2) 0.30251(13) 0.0314(8) Uani 1 1 d . . . H28A H 0.1044 -0.1779 0.2993 0.038 Uiso 1 1 calc R A . H28B H 0.2328 -0.2165 0.2897 0.038 Uiso 1 1 calc R . . C29 C 0.1512(3) -0.0975(2) 0.37365(13) 0.0263(7) Uani 1 1 d . . . H29A H 0.1684 -0.0958 0.4069 0.032 Uiso 1 1 calc R A . H29B H 0.0647 -0.1044 0.3711 0.032 Uiso 1 1 calc R . . C30 C 0.3518(3) -0.1564(2) 0.35763(13) 0.0232(7) Uani 1 1 d . . . H30A H 0.3945 -0.2018 0.3445 0.028 Uiso 1 1 calc R A . H30B H 0.3704 -0.1567 0.3908 0.028 Uiso 1 1 calc R . . C31 C 0.1632(3) -0.0228(2) 0.29607(14) 0.0335(9) Uani 1 1 d . . . H31A H 0.1867 0.0279 0.2788 0.040 Uiso 1 1 calc R A . H31B H 0.0769 -0.0297 0.2929 0.040 Uiso 1 1 calc R . . C32 C 0.7866(4) -0.1931(2) 0.38684(18) 0.0429(11) Uani 1 1 d . A . H32A H 0.8711 -0.1804 0.3872 0.064 Uiso 1 1 calc R . . H32B H 0.7766 -0.2407 0.3698 0.064 Uiso 1 1 calc R . . H32C H 0.7553 -0.2033 0.4187 0.064 Uiso 1 1 calc R . . C33 C 0.4946(3) -0.0182(2) 0.11002(11) 0.0189(6) Uani 1 1 d . A . C34 C 0.3533(3) -0.0657(2) 0.05151(12) 0.0261(7) Uani 1 1 d . A . H34A H 0.3490 -0.0857 0.0199 0.031 Uiso 1 1 calc R . . C35 C 0.3115(3) -0.0980(2) 0.13625(12) 0.0237(7) Uani 1 1 d . A . H35A H 0.2790 -0.1389 0.1600 0.028 Uiso 1 1 calc R . . C36 C 0.2883(3) 0.0420(2) 0.10156(12) 0.0249(7) Uani 1 1 d . A . H36A H 0.2408 0.0924 0.1029 0.030 Uiso 1 1 calc R . . C37 C 0.4834(3) -0.0492(2) 0.06148(11) 0.0239(7) Uani 1 1 d . . . H37A H 0.5158 -0.0091 0.0377 0.029 Uiso 1 1 calc R A . H37B H 0.5306 -0.0989 0.0595 0.029 Uiso 1 1 calc R . . C38 C 0.4184(3) 0.0585(2) 0.11137(12) 0.0222(7) Uani 1 1 d . . . H38A H 0.4229 0.0798 0.1423 0.027 Uiso 1 1 calc R A . H38B H 0.4503 0.0994 0.0879 0.027 Uiso 1 1 calc R . . C39 C 0.3026(3) -0.1287(2) 0.08775(13) 0.0287(8) Uani 1 1 d . . . H39A H 0.3478 -0.1793 0.0861 0.034 Uiso 1 1 calc R A . H39B H 0.2188 -0.1391 0.0815 0.034 Uiso 1 1 calc R . . C40 C 0.2393(3) -0.0207(2) 0.13851(13) 0.0262(7) Uani 1 1 d . . . H40A H 0.2442 -0.0006 0.1697 0.031 Uiso 1 1 calc R A . H40B H 0.1550 -0.0310 0.1330 0.031 Uiso 1 1 calc R . . C41 C 0.4417(3) -0.0828(2) 0.14572(11) 0.0214(7) Uani 1 1 d . . . H41A H 0.4878 -0.1330 0.1439 0.026 Uiso 1 1 calc R A . H41B H 0.4478 -0.0651 0.1774 0.026 Uiso 1 1 calc R . . C42 C 0.2809(3) 0.0110(2) 0.05335(12) 0.0280(8) Uani 1 1 d . . . H42A H 0.1972 0.0007 0.0468 0.034 Uiso 1 1 calc R A . H42B H 0.3121 0.0516 0.0296 0.034 Uiso 1 1 calc R . . C43 C 0.9280(3) 0.0064(3) 0.05606(14) 0.0389(10) Uani 1 1 d . A . H43A H 0.9896 0.0454 0.0608 0.058 Uiso 1 1 calc R . . H43B H 0.8920 0.0197 0.0261 0.058 Uiso 1 1 calc R . . H43C H 0.9636 -0.0470 0.0564 0.058 Uiso 1 1 calc R . . C44 C 0.6925(3) 0.2909(2) 0.08639(12) 0.0251(7) Uani 1 1 d . A . C45 C 0.4908(4) 0.3596(2) 0.08088(13) 0.0324(8) Uani 1 1 d . A . H45A H 0.4283 0.3882 0.0987 0.039 Uiso 1 1 calc R . . C46 C 0.6318(4) 0.3695(3) 0.01241(14) 0.0389(10) Uani 1 1 d . A . H46A H 0.6620 0.4050 -0.0146 0.047 Uiso 1 1 calc R . . C47 C 0.5343(3) 0.2394(2) 0.03622(12) 0.0282(8) Uani 1 1 d . A . H47A H 0.5001 0.1901 0.0249 0.034 Uiso 1 1 calc R . . C48 C 0.5955(3) 0.3380(2) 0.11184(12) 0.0278(8) Uani 1 1 d . . . H48A H 0.5667 0.3056 0.1399 0.033 Uiso 1 1 calc R A . H48B H 0.6299 0.3875 0.1219 0.033 Uiso 1 1 calc R . . C49 C 0.6371(3) 0.2166(2) 0.06826(12) 0.0250(7) Uani 1 1 d . . . H49A H 0.6074 0.1810 0.0948 0.030 Uiso 1 1 calc R A . H49B H 0.6985 0.1872 0.0510 0.030 Uiso 1 1 calc R . . C50 C 0.5357(4) 0.4135(2) 0.03895(14) 0.0401(10) Uani 1 1 d . . . H50A H 0.4694 0.4280 0.0184 0.048 Uiso 1 1 calc R A . H50B H 0.5683 0.4632 0.0495 0.048 Uiso 1 1 calc R . . C51 C 0.5795(4) 0.2942(3) -0.00522(13) 0.0347(9) Uani 1 1 d . . . H51A H 0.6410 0.2660 -0.0232 0.042 Uiso 1 1 calc R A . H51B H 0.5134 0.3088 -0.0258 0.042 Uiso 1 1 calc R . . C52 C 0.7355(4) 0.3450(3) 0.04368(13) 0.0356(9) Uani 1 1 d . . . H52A H 0.7723 0.3934 0.0541 0.043 Uiso 1 1 calc R A . H52B H 0.7964 0.3163 0.0257 0.043 Uiso 1 1 calc R . . C53 C 0.4389(3) 0.2831(2) 0.06362(13) 0.0296(8) Uani 1 1 d . . . H53A H 0.4094 0.2479 0.0904 0.035 Uiso 1 1 calc R A . H53B H 0.3713 0.2971 0.0436 0.035 Uiso 1 1 calc R . . C54 C 1.1340(4) 0.2730(4) 0.11283(16) 0.0537(14) Uani 1 1 d . A . H54A H 1.1372 0.2763 0.0789 0.081 Uiso 1 1 calc R . . H54B H 1.1875 0.2305 0.1246 0.081 Uiso 1 1 calc R . . H54C H 1.1586 0.3240 0.1236 0.081 Uiso 1 1 calc R . . C55 C 0.0181(3) 0.2962(2) 0.29934(12) 0.0223(7) Uani 1 1 d . A . H55A H 0.0502 0.2593 0.2768 0.027 Uiso 1 1 calc R . . H55B H -0.0626 0.2777 0.3089 0.027 Uiso 1 1 calc R . . C56 C 0.0062(3) 0.3767(2) 0.27416(13) 0.0238(7) Uani 1 1 d . . . C57 C 0.1069(3) 0.4193(2) 0.25724(12) 0.0211(7) Uani 1 1 d . A . C58 C 0.0947(3) 0.4903(2) 0.22817(13) 0.0260(7) Uani 1 1 d . . . C59 C -0.0209(3) 0.5145(2) 0.21818(15) 0.0349(9) Uani 1 1 d . A . H59A H -0.0311 0.5618 0.1986 0.042 Uiso 1 1 calc R . . C60 C -0.1220(3) 0.4739(2) 0.23504(15) 0.0353(9) Uani 1 1 d . . . C61 C -0.1063(3) 0.4042(2) 0.26335(14) 0.0314(8) Uani 1 1 d . A . H61A H -0.1737 0.3752 0.2754 0.038 Uiso 1 1 calc R . . C62 C 0.0510(3) 0.3410(2) 0.37722(12) 0.0232(7) Uani 1 1 d . A . H62A H 0.0748 0.3171 0.4078 0.028 Uiso 1 1 calc R . . H62B H -0.0367 0.3425 0.3776 0.028 Uiso 1 1 calc R . . C63 C 0.0951(3) 0.4264(2) 0.37187(12) 0.0227(7) Uani 1 1 d . . . C64 C 0.2169(3) 0.44153(19) 0.37457(11) 0.0199(6) Uani 1 1 d . A . C65 C 0.2597(3) 0.5190(2) 0.37727(12) 0.0218(7) Uani 1 1 d . . . C66 C 0.1766(3) 0.5804(2) 0.37439(14) 0.0291(8) Uani 1 1 d . A . H66A H 0.2031 0.6336 0.3759 0.035 Uiso 1 1 calc R . . C67 C 0.0558(3) 0.5678(2) 0.36941(15) 0.0312(8) Uani 1 1 d . . . C68 C 0.0163(3) 0.4901(2) 0.36903(13) 0.0267(7) Uani 1 1 d . A . H68A H -0.0660 0.4805 0.3668 0.032 Uiso 1 1 calc R . . C69 C 0.0768(3) 0.2011(2) 0.35937(12) 0.0219(7) Uani 1 1 d . A . H69A H -0.0092 0.1909 0.3640 0.026 Uiso 1 1 calc R . . H69B H 0.1072 0.1665 0.3353 0.026 Uiso 1 1 calc R . . C70 C 0.1363(3) 0.17630(19) 0.40390(12) 0.0215(7) Uani 1 1 d . . . C71 C 0.2604(3) 0.18054(18) 0.40637(12) 0.0197(6) Uani 1 1 d . A . C72 C 0.3180(3) 0.15539(19) 0.44754(12) 0.0203(7) Uani 1 1 d . . . C73 C 0.2446(3) 0.1249(2) 0.48457(12) 0.0267(7) Uani 1 1 d . A . H73A H 0.2809 0.1067 0.5126 0.032 Uiso 1 1 calc R . . C74 C 0.1216(3) 0.1193(2) 0.48309(13) 0.0305(8) Uani 1 1 d . . . C75 C 0.0689(3) 0.1456(2) 0.44211(13) 0.0276(8) Uani 1 1 d . A . H75A H -0.0148 0.1425 0.4401 0.033 Uiso 1 1 calc R . . C76 C 0.2002(3) 0.5409(2) 0.20850(12) 0.0236(7) Uani 1 1 d . A . C77 C 0.2688(4) 0.6604(2) 0.15567(14) 0.0344(9) Uani 1 1 d . A . H77A H 0.2412 0.7046 0.1335 0.041 Uiso 1 1 calc R . . C78 C 0.3994(4) 0.5397(2) 0.16498(14) 0.0335(9) Uani 1 1 d . A . H78A H 0.4583 0.5051 0.1490 0.040 Uiso 1 1 calc R . . C79 C 0.3685(3) 0.6281(2) 0.23036(13) 0.0276(8) Uani 1 1 d . A . H79A H 0.4069 0.6510 0.2569 0.033 Uiso 1 1 calc R . . C80 C 0.1618(3) 0.6102(2) 0.17419(14) 0.0325(8) Uani 1 1 d . . . H80A H 0.1223 0.5885 0.1479 0.039 Uiso 1 1 calc R A . H80B H 0.1039 0.6447 0.1900 0.039 Uiso 1 1 calc R . . C81 C 0.2609(3) 0.5777(2) 0.24844(12) 0.0251(7) Uani 1 1 d . . . H81A H 0.2873 0.5346 0.2710 0.030 Uiso 1 1 calc R A . H81B H 0.2033 0.6117 0.2646 0.030 Uiso 1 1 calc R . . C82 C 0.3585(4) 0.6079(3) 0.13061(14) 0.0404(10) Uani 1 1 d . . . H82A H 0.4274 0.6401 0.1187 0.048 Uiso 1 1 calc R A . H82B H 0.3213 0.5856 0.1040 0.048 Uiso 1 1 calc R . . C83 C 0.4572(3) 0.5752(2) 0.20578(14) 0.0316(8) Uani 1 1 d . . . H83A H 0.4847 0.5317 0.2279 0.038 Uiso 1 1 calc R A . H83B H 0.5270 0.6071 0.1943 0.038 Uiso 1 1 calc R . . C84 C 0.2917(3) 0.4898(2) 0.18247(13) 0.0284(8) Uani 1 1 d . . . H84A H 0.3180 0.4445 0.2035 0.034 Uiso 1 1 calc R A . H84B H 0.2540 0.4680 0.1558 0.034 Uiso 1 1 calc R . . C85 C 0.3277(3) 0.6957(2) 0.19598(14) 0.0323(8) Uani 1 1 d . . . H85A H 0.2708 0.7308 0.2117 0.039 Uiso 1 1 calc R A . H85B H 0.3967 0.7281 0.1843 0.039 Uiso 1 1 calc R . . C86 C -0.2438(4) 0.5036(3) 0.2218(2) 0.0549(14) Uani 1 1 d . A . H86A H -0.3023 0.4849 0.2459 0.082 Uiso 1 1 calc R . . H86B H -0.2638 0.4832 0.1923 0.082 Uiso 1 1 calc R . . H86C H -0.2444 0.5620 0.2187 0.082 Uiso 1 1 calc R . . C87 C 0.3912(3) 0.5341(2) 0.38490(13) 0.0242(7) Uani 1 1 d . A . C88 C 0.6029(4) 0.5256(3) 0.35266(16) 0.0434(11) Uani 1 1 d . A . H88A H 0.6534 0.5104 0.3255 0.052 Uiso 1 1 calc R . . C89 C 0.5625(3) 0.5002(2) 0.43786(14) 0.0320(8) Uani 1 1 d . A . H89A H 0.5859 0.4673 0.4663 0.038 Uiso 1 1 calc R . . C90 C 0.5437(4) 0.6374(3) 0.4018(2) 0.0568(15) Uani 1 1 d . A . H90A H 0.5547 0.6952 0.4062 0.068 Uiso 1 1 calc R . . C91 C 0.4712(3) 0.5110(3) 0.34388(14) 0.0344(9) Uani 1 1 d . . . H91A H 0.4483 0.5427 0.3154 0.041 Uiso 1 1 calc R A . H91B H 0.4599 0.4539 0.3391 0.041 Uiso 1 1 calc R . . C92 C 0.4119(4) 0.6230(2) 0.39217(19) 0.0436(11) Uani 1 1 d . . . H92A H 0.3614 0.6389 0.4187 0.052 Uiso 1 1 calc R A . H92B H 0.3892 0.6562 0.3642 0.052 Uiso 1 1 calc R . . C93 C 0.6380(3) 0.4756(2) 0.39637(15) 0.0349(9) Uani 1 1 d . . . H93A H 0.6261 0.4184 0.3923 0.042 Uiso 1 1 calc R A . H93B H 0.7229 0.4837 0.4019 0.042 Uiso 1 1 calc R . . C94 C 0.5804(4) 0.5885(3) 0.4449(2) 0.0508(13) Uani 1 1 d . . . H94A H 0.5318 0.6039 0.4720 0.061 Uiso 1 1 calc R A . H94B H 0.6647 0.5984 0.4507 0.061 Uiso 1 1 calc R . . C95 C 0.4314(3) 0.4865(2) 0.42935(12) 0.0254(7) Uani 1 1 d . . . H95A H 0.3826 0.5027 0.4562 0.030 Uiso 1 1 calc R A . H95B H 0.4185 0.4289 0.4265 0.030 Uiso 1 1 calc R . . C96 C 0.6191(4) 0.6153(3) 0.3598(2) 0.0624(17) Uani 1 1 d . . . H96A H 0.7036 0.6260 0.3648 0.075 Uiso 1 1 calc R A . H96B H 0.5948 0.6480 0.3319 0.075 Uiso 1 1 calc R . . C97 C -0.0297(4) 0.6376(3) 0.3658(2) 0.0523(13) Uani 1 1 d . A . H97A H -0.0786 0.6381 0.3945 0.078 Uiso 1 1 calc R . . H97B H -0.0808 0.6327 0.3396 0.078 Uiso 1 1 calc R . . H97C H 0.0148 0.6875 0.3612 0.078 Uiso 1 1 calc R . . C98 C 0.4519(3) 0.16317(19) 0.45309(11) 0.0192(6) Uani 1 1 d . A . C99 C 0.6590(3) 0.1343(2) 0.42071(12) 0.0249(7) Uani 1 1 d . A . H99A H 0.7046 0.1093 0.3952 0.030 Uiso 1 1 calc R . . C100 C 0.6242(3) 0.1329(2) 0.50626(12) 0.0261(7) Uani 1 1 d . A . H10A H 0.6461 0.1063 0.5369 0.031 Uiso 1 1 calc R . . C101 C 0.6187(3) 0.2620(2) 0.45821(14) 0.0300(8) Uani 1 1 d . A . H10B H 0.6382 0.3200 0.4571 0.036 Uiso 1 1 calc R . . C102 C 0.5251(3) 0.1231(2) 0.41484(12) 0.0219(7) Uani 1 1 d . . . H10C H 0.5071 0.0654 0.4165 0.026 Uiso 1 1 calc R A . H10D H 0.5028 0.1468 0.3840 0.026 Uiso 1 1 calc R . . C103 C 0.4851(3) 0.2524(2) 0.45164(13) 0.0256(7) Uani 1 1 d . . . H10E H 0.4635 0.2793 0.4215 0.031 Uiso 1 1 calc R A . H10F H 0.4398 0.2782 0.4765 0.031 Uiso 1 1 calc R . . C104 C 0.6943(3) 0.0942(2) 0.46756(12) 0.0251(7) Uani 1 1 d . . . H10G H 0.6769 0.0365 0.4689 0.030 Uiso 1 1 calc R A . H10H H 0.7803 0.1006 0.4715 0.030 Uiso 1 1 calc R . . C105 C 0.6540(4) 0.2214(2) 0.50503(14) 0.0336(9) Uani 1 1 d . . . H10I H 0.7400 0.2279 0.5091 0.040 Uiso 1 1 calc R A . H10J H 0.6104 0.2463 0.5306 0.040 Uiso 1 1 calc R . . C106 C 0.4908(3) 0.1240(2) 0.50034(12) 0.0249(7) Uani 1 1 d . . . H10K H 0.4468 0.1491 0.5257 0.030 Uiso 1 1 calc R A . H10L H 0.4707 0.0666 0.5025 0.030 Uiso 1 1 calc R . . C107 C 0.6881(3) 0.2234(2) 0.41914(13) 0.0300(8) Uani 1 1 d . . . H10M H 0.7742 0.2302 0.4227 0.036 Uiso 1 1 calc R A . H10N H 0.6668 0.2497 0.3888 0.036 Uiso 1 1 calc R . . C108 C 0.0480(4) 0.0900(3) 0.52540(15) 0.0445(11) Uani 1 1 d . A . H10O H -0.0198 0.0601 0.5158 0.067 Uiso 1 1 calc R . . H10P H 0.0194 0.1357 0.5419 0.067 Uiso 1 1 calc R . . H10Q H 0.0966 0.0552 0.5459 0.067 Uiso 1 1 calc R . . C201 C 0.9162(8) 0.7095(7) 0.0849(4) 0.093(3) Uani 0.691(5) 1 d PDU B 1 H201 H 0.9285 0.6794 0.1134 0.112 Uiso 0.691(5) 1 calc PR B 1 C202 C 1.0129(7) 0.7310(6) 0.0558(3) 0.072(2) Uani 0.691(5) 1 d PDU B 1 H202 H 1.0902 0.7114 0.0624 0.087 Uiso 0.691(5) 1 calc PR B 1 C203 C 0.9943(7) 0.7799(5) 0.0184(3) 0.0579(18) Uani 0.691(5) 1 d PDU B 1 H203 H 1.0592 0.7984 -0.0011 0.070 Uiso 0.691(5) 1 calc PR B 1 C204 C 0.8814(7) 0.8034(5) 0.0083(3) 0.065(2) Uani 0.691(5) 1 d PDU B 1 H204 H 0.8697 0.8386 -0.0184 0.078 Uiso 0.691(5) 1 calc PR B 1 C205 C 0.7872(7) 0.7791(5) 0.0343(3) 0.067(2) Uani 0.691(5) 1 d PDU B 1 H205 H 0.7101 0.7958 0.0254 0.081 Uiso 0.691(5) 1 calc PR B 1 C206 C 0.8000(8) 0.7315(7) 0.0727(4) 0.087(3) Uani 0.691(5) 1 d PDU B 1 C207 C 0.6947(10) 0.6986(10) 0.1071(5) 0.128(5) Uani 0.691(5) 1 d PDU B 1 H20A H 0.7251 0.6863 0.1381 0.192 Uiso 0.691(5) 1 calc PR B 1 H20B H 0.6626 0.6501 0.0957 0.192 Uiso 0.691(5) 1 calc PR B 1 H20C H 0.6319 0.7391 0.1085 0.192 Uiso 0.691(5) 1 calc PR B 1 C211 C 0.9155(19) 0.5300(11) 0.0648(5) 0.125(6) Uani 0.309(5) 1 d PGDU B 2 H211 H 0.9082 0.5342 0.0974 0.150 Uiso 0.309(5) 1 calc PR B 2 C212 C 1.0142(17) 0.4926(12) 0.0458(7) 0.116(6) Uani 0.309(5) 1 d PGDU B 2 H212 H 1.0745 0.4713 0.0653 0.139 Uiso 0.309(5) 1 calc PR B 2 C213 C 1.0248(16) 0.4864(14) -0.0018(7) 0.112(6) Uani 0.309(5) 1 d PGDU B 2 H213 H 1.0922 0.4609 -0.0148 0.135 Uiso 0.309(5) 1 calc PR B 2 C214 C 0.9366(19) 0.5176(13) -0.0304(5) 0.116(5) Uani 0.309(5) 1 d PGDU B 2 H214 H 0.9438 0.5133 -0.0629 0.139 Uiso 0.309(5) 1 calc PR B 2 C215 C 0.8378(15) 0.5549(9) -0.0113(7) 0.098(5) Uani 0.309(5) 1 d PGDU B 2 H215 H 0.7776 0.5762 -0.0308 0.118 Uiso 0.309(5) 1 calc PR B 2 C216 C 0.8273(15) 0.5612(10) 0.0363(8) 0.121(5) Uani 0.309(5) 1 d PGDU B 2 C217 C 0.734(3) 0.607(2) 0.0702(13) 0.190(11) Uani 0.309(5) 1 d PDU B 2 H21B H 0.7036 0.5690 0.0950 0.284 Uiso 0.309(5) 1 calc PR B 2 H21C H 0.6680 0.6290 0.0521 0.284 Uiso 0.309(5) 1 calc PR B 2 H21D H 0.7749 0.6503 0.0838 0.284 Uiso 0.309(5) 1 calc PR B 2 C301 C 0.7825(4) 0.8294(3) 0.19014(17) 0.089(2) Uani 1 1 d GU . . H301 H 0.7787 0.8681 0.1646 0.107 Uiso 1 1 calc R . . C302 C 0.6795(3) 0.8057(3) 0.2149(2) 0.093(2) Uani 1 1 d GU . . H302 H 0.6053 0.8283 0.2064 0.112 Uiso 1 1 calc R . . C303 C 0.6851(4) 0.7490(4) 0.25228(19) 0.125(3) Uani 1 1 d GU . . H303 H 0.6147 0.7329 0.2692 0.150 Uiso 1 1 calc R . . C304 C 0.7938(6) 0.7159(4) 0.26483(18) 0.135(3) Uani 1 1 d GU . . H304 H 0.7976 0.6772 0.2904 0.163 Uiso 1 1 calc R . . C305 C 0.8968(4) 0.7396(3) 0.2400(2) 0.113(2) Uani 1 1 d GU . . H305 H 0.9710 0.7169 0.2486 0.136 Uiso 1 1 calc R . . C306 C 0.8911(4) 0.7963(3) 0.2027(2) 0.0890(19) Uani 1 1 d GU . . C307 C 0.9987(8) 0.8216(6) 0.1799(4) 0.136(4) Uani 1 1 d U . . H30C H 0.9950 0.8141 0.1467 0.204 Uiso 1 1 calc R . . H30D H 1.0647 0.7900 0.1929 0.204 Uiso 1 1 calc R . . H30E H 1.0110 0.8781 0.1842 0.204 Uiso 1 1 calc R . . C401 C 0.8957(12) 0.6598(9) 0.4998(4) 0.088(3) Uani 0.50 1 d PDU . . H40C H 0.9142 0.7127 0.5095 0.132 Uiso 0.50 1 calc PR . . H40D H 0.8357 0.6347 0.5213 0.132 Uiso 0.50 1 calc PR . . H40E H 0.8651 0.6650 0.4684 0.132 Uiso 0.50 1 calc PR . . C402 C 1.0030(12) 0.6105(5) 0.5000(4) 0.070(2) Uani 0.50 1 d PDU . . H40F H 1.0484 0.6157 0.5282 0.084 Uiso 0.50 1 calc PR . . H40G H 1.0548 0.6233 0.4722 0.084 Uiso 0.50 1 calc PR . . C403 C 0.9437(8) 0.5221(5) 0.4995(3) 0.058(2) Uani 0.50 1 d PDU . . H40H H 0.8920 0.5084 0.5273 0.070 Uiso 0.50 1 calc PR . . H40I H 0.9001 0.5156 0.4710 0.070 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 0.01274(10) 0.02020(15) 0.01287(9) 0.00150(10) 0.00013(7) -0.00017(9) U2 0.01307(10) 0.01609(12) 0.01661(15) 0.00186(9) -0.00039(9) -0.00013(8) U1A 0.0183(15) 0.0162(19) 0.0218(13) -0.0002(13) 0.0069(10) 0.0033(12) U2A 0.0198(14) 0.0262(19) 0.018(2) -0.0019(13) 0.0005(14) 0.0026(12) Se1 0.0146(3) 0.0203(2) 0.0222(3) -0.0031(2) -0.00259(19) 0.00068(18) Se2 0.02134(18) 0.02482(19) 0.01808(18) 0.00056(13) -0.00423(13) 0.00289(14) Se3 0.01862(17) 0.02008(18) 0.02018(18) 0.00007(13) 0.00313(13) -0.00314(13) Se4 0.0152(3) 0.0227(3) 0.0183(4) -0.0028(4) -0.0007(4) -0.00065(18) Se1A 0.048(8) 0.083(10) 0.061(8) 0.012(6) -0.008(5) 0.009(6) Se2A 0.022(4) 0.025(4) 0.027(7) -0.012(6) -0.004(6) 0.000(3) N1 0.0157(13) 0.0296(15) 0.0160(13) -0.0008(11) -0.0020(10) -0.0031(11) N2 0.0170(13) 0.0184(13) 0.0233(14) 0.0004(11) -0.0016(11) -0.0027(10) O1 0.0151(10) 0.0208(11) 0.0167(11) -0.0002(9) 0.0002(8) 0.0013(9) O2 0.0163(11) 0.0418(15) 0.0164(11) -0.0068(10) 0.0016(9) -0.0019(10) O3 0.0166(11) 0.0285(12) 0.0200(12) 0.0027(10) 0.0016(9) -0.0043(9) O4 0.0161(11) 0.0223(12) 0.0235(12) 0.0035(9) -0.0033(9) -0.0003(9) O5 0.0192(12) 0.0198(12) 0.0402(15) -0.0038(10) -0.0081(10) 0.0028(9) O6 0.0181(11) 0.0165(11) 0.0186(11) 0.0006(9) 0.0007(9) -0.0003(8) C1 0.0171(15) 0.0287(17) 0.0142(15) -0.0027(13) -0.0022(12) -0.0016(13) C2 0.0198(15) 0.0218(16) 0.0144(14) -0.0055(12) -0.0006(12) -0.0003(12) C3 0.0195(15) 0.0178(15) 0.0155(15) -0.0021(12) 0.0004(12) 0.0029(12) C4 0.0175(15) 0.0179(15) 0.0208(16) -0.0023(12) -0.0001(12) 0.0027(12) C5 0.0247(18) 0.0181(16) 0.036(2) 0.0029(14) -0.0052(15) -0.0010(13) C6 0.0245(18) 0.0227(17) 0.038(2) -0.0001(15) -0.0092(15) 0.0044(14) C7 0.0176(16) 0.0280(18) 0.0273(18) -0.0057(14) -0.0048(13) 0.0031(13) C8 0.0163(16) 0.039(2) 0.0200(16) -0.0063(14) -0.0017(13) 0.0006(14) C9 0.0180(16) 0.0369(19) 0.0175(16) -0.0045(14) -0.0019(12) -0.0023(14) C10 0.0173(15) 0.0300(18) 0.0162(15) -0.0024(13) 0.0025(12) -0.0010(13) C11 0.0180(15) 0.0246(16) 0.0160(15) -0.0008(12) -0.0005(12) -0.0004(13) C12 0.0215(16) 0.0310(18) 0.0150(15) -0.0023(13) 0.0005(12) -0.0030(14) C13 0.0205(17) 0.040(2) 0.0187(16) -0.0051(15) 0.0031(13) -0.0026(15) C14 0.0153(15) 0.040(2) 0.0235(17) -0.0039(15) 0.0013(13) -0.0031(14) C15 0.0173(15) 0.0350(19) 0.0175(16) -0.0001(14) -0.0032(12) -0.0076(14) C16 0.0207(17) 0.038(2) 0.0190(16) -0.0003(14) -0.0002(13) -0.0070(15) C17 0.0193(16) 0.0316(18) 0.0205(16) -0.0012(14) 0.0010(13) -0.0086(14) C18 0.0226(17) 0.036(2) 0.0186(16) 0.0044(14) -0.0021(13) -0.0079(15) C19 0.030(2) 0.055(3) 0.0198(18) 0.0057(17) 0.0024(15) -0.0162(18) C20 0.0247(19) 0.063(3) 0.0242(19) 0.0022(18) 0.0019(15) -0.0153(19) C21 0.0204(17) 0.053(2) 0.0230(18) 0.0000(17) -0.0040(14) -0.0100(17) C22 0.0174(15) 0.0160(14) 0.0176(15) -0.0004(12) 0.0000(12) -0.0002(12) C23 0.0270(19) 0.048(2) 0.0194(17) -0.0017(16) -0.0052(14) -0.0127(17) C24 0.0240(17) 0.0203(16) 0.0280(18) 0.0030(14) 0.0020(14) -0.0049(13) C25 0.0190(17) 0.0223(17) 0.040(2) 0.0001(15) 0.0051(15) 0.0017(13) C26 0.0234(17) 0.0355(19) 0.0173(16) -0.0033(14) 0.0019(13) -0.0067(14) C27 0.0198(16) 0.0173(15) 0.0248(17) -0.0038(13) 0.0026(13) -0.0016(12) C28 0.0282(19) 0.035(2) 0.032(2) -0.0072(16) -0.0002(15) -0.0110(16) C29 0.0196(16) 0.0339(19) 0.0246(17) -0.0002(15) 0.0053(13) -0.0064(14) C30 0.0223(17) 0.0185(16) 0.0283(18) 0.0023(13) -0.0008(14) 0.0003(13) C31 0.0192(17) 0.035(2) 0.044(2) 0.0159(17) -0.0053(16) -0.0049(15) C32 0.027(2) 0.027(2) 0.075(3) 0.007(2) -0.018(2) 0.0039(16) C33 0.0173(15) 0.0249(16) 0.0147(15) -0.0024(12) -0.0006(12) -0.0022(12) C34 0.0242(17) 0.038(2) 0.0174(16) -0.0049(14) -0.0034(13) -0.0058(15) C35 0.0210(16) 0.0268(17) 0.0227(17) 0.0024(14) -0.0008(13) -0.0053(13) C36 0.0196(16) 0.0275(18) 0.0273(18) 0.0008(14) -0.0030(13) 0.0016(13) C37 0.0207(16) 0.0341(19) 0.0172(16) -0.0041(14) -0.0012(13) -0.0038(14) C38 0.0193(16) 0.0238(17) 0.0232(17) 0.0022(13) -0.0033(13) -0.0028(13) C39 0.0261(18) 0.0309(19) 0.0298(19) -0.0054(15) -0.0030(15) -0.0086(15) C40 0.0184(16) 0.035(2) 0.0250(18) -0.0015(15) -0.0009(13) -0.0019(14) C41 0.0218(16) 0.0243(17) 0.0175(15) 0.0023(13) -0.0004(12) 0.0002(13) C42 0.0197(17) 0.040(2) 0.0238(18) 0.0056(15) -0.0071(13) -0.0039(15) C43 0.0212(18) 0.071(3) 0.0259(19) -0.013(2) 0.0068(15) -0.0068(19) C44 0.0273(18) 0.0312(18) 0.0158(16) 0.0066(14) -0.0011(13) -0.0090(15) C45 0.040(2) 0.031(2) 0.0251(19) 0.0043(15) -0.0029(16) 0.0034(17) C46 0.047(2) 0.045(2) 0.0234(19) 0.0147(17) -0.0035(17) -0.015(2) C47 0.0303(19) 0.0330(19) 0.0212(17) -0.0003(15) -0.0032(14) -0.0071(15) C48 0.039(2) 0.0269(18) 0.0177(16) 0.0016(14) -0.0023(15) -0.0047(15) C49 0.0245(17) 0.0326(19) 0.0176(16) 0.0015(14) -0.0010(13) -0.0035(14) C50 0.057(3) 0.032(2) 0.030(2) 0.0116(17) -0.0132(19) -0.0055(19) C51 0.038(2) 0.048(2) 0.0172(17) 0.0038(16) -0.0033(15) -0.0037(18) C52 0.038(2) 0.046(2) 0.0212(18) 0.0115(17) -0.0027(16) -0.0141(18) C53 0.0296(19) 0.034(2) 0.0237(18) 0.0078(15) -0.0049(15) -0.0005(15) C54 0.027(2) 0.098(4) 0.034(2) 0.012(2) 0.0020(18) -0.019(2) C55 0.0146(15) 0.0239(17) 0.0285(18) 0.0002(14) -0.0051(13) -0.0050(13) C56 0.0176(16) 0.0248(17) 0.0291(18) 0.0001(14) -0.0054(13) -0.0013(13) C57 0.0174(15) 0.0240(16) 0.0219(16) 0.0005(13) -0.0065(12) 0.0005(13) C58 0.0205(17) 0.0291(18) 0.0281(18) 0.0034(15) -0.0076(14) -0.0018(14) C59 0.0236(19) 0.035(2) 0.044(2) 0.0141(18) -0.0131(16) 0.0021(16) C60 0.0198(18) 0.039(2) 0.046(2) 0.0120(18) -0.0117(16) -0.0009(16) C61 0.0164(16) 0.035(2) 0.042(2) 0.0016(17) -0.0072(15) -0.0044(15) C62 0.0175(16) 0.0243(17) 0.0278(18) -0.0015(14) 0.0009(13) -0.0025(13) C63 0.0192(16) 0.0233(17) 0.0256(17) -0.0016(13) -0.0034(13) -0.0004(13) C64 0.0193(16) 0.0184(15) 0.0220(16) -0.0003(12) -0.0038(12) 0.0032(12) C65 0.0205(16) 0.0204(16) 0.0241(17) 0.0016(13) -0.0043(13) 0.0017(13) C66 0.0282(19) 0.0170(16) 0.042(2) -0.0014(15) -0.0037(16) 0.0029(14) C67 0.0230(18) 0.0228(18) 0.048(2) -0.0013(16) -0.0044(16) 0.0077(14) C68 0.0166(16) 0.0271(18) 0.037(2) -0.0028(15) -0.0021(14) 0.0031(13) C69 0.0153(15) 0.0209(16) 0.0294(18) -0.0002(13) -0.0017(13) -0.0049(12) C70 0.0207(16) 0.0179(15) 0.0259(17) -0.0008(13) 0.0003(13) -0.0009(12) C71 0.0217(16) 0.0144(14) 0.0224(16) 0.0004(12) 0.0038(13) -0.0002(12) C72 0.0226(16) 0.0156(15) 0.0222(16) 0.0008(12) 0.0023(13) 0.0036(12) C73 0.0276(18) 0.0305(19) 0.0204(17) 0.0048(14) 0.0045(14) 0.0043(15) C74 0.0274(19) 0.033(2) 0.0293(19) 0.0082(16) 0.0086(15) -0.0001(15) C75 0.0182(16) 0.0305(19) 0.032(2) 0.0071(15) 0.0048(14) -0.0015(14) C76 0.0214(16) 0.0234(17) 0.0249(17) 0.0085(14) -0.0049(13) -0.0003(13) C77 0.033(2) 0.033(2) 0.034(2) 0.0169(17) -0.0054(16) -0.0013(16) C78 0.032(2) 0.032(2) 0.034(2) 0.0063(16) 0.0078(16) 0.0009(16) C79 0.0271(18) 0.0242(17) 0.0309(19) 0.0057(15) -0.0066(15) -0.0034(14) C80 0.0285(19) 0.034(2) 0.033(2) 0.0132(16) -0.0093(16) -0.0007(16) C81 0.0257(18) 0.0251(17) 0.0236(17) 0.0057(14) -0.0031(14) 0.0005(14) C82 0.047(3) 0.045(2) 0.027(2) 0.0114(18) 0.0018(18) -0.010(2) C83 0.0226(18) 0.0292(19) 0.041(2) 0.0110(16) -0.0002(16) -0.0013(15) C84 0.0305(19) 0.0258(18) 0.0279(19) 0.0037(15) 0.0001(15) -0.0001(15) C85 0.0292(19) 0.0251(18) 0.041(2) 0.0105(16) -0.0009(16) -0.0022(15) C86 0.022(2) 0.055(3) 0.084(4) 0.026(3) -0.016(2) -0.001(2) C87 0.0198(16) 0.0181(16) 0.0345(19) 0.0022(14) -0.0067(14) -0.0015(13) C88 0.0206(19) 0.064(3) 0.043(2) 0.016(2) 0.0006(17) -0.0048(19) C89 0.030(2) 0.0293(19) 0.038(2) -0.0063(16) -0.0148(16) -0.0004(15) C90 0.038(3) 0.024(2) 0.109(5) 0.001(2) -0.021(3) -0.0130(18) C91 0.0231(18) 0.050(2) 0.029(2) 0.0096(17) -0.0046(15) -0.0025(17) C92 0.031(2) 0.0208(19) 0.079(3) 0.004(2) -0.019(2) -0.0041(16) C93 0.0216(18) 0.036(2) 0.047(2) 0.0008(18) -0.0112(16) 0.0004(16) C94 0.037(2) 0.039(2) 0.080(4) -0.019(2) -0.024(2) -0.0050(19) C95 0.0250(18) 0.0261(18) 0.0258(18) -0.0048(14) -0.0056(14) 0.0012(14) C96 0.032(2) 0.058(3) 0.092(4) 0.037(3) -0.017(3) -0.022(2) C97 0.029(2) 0.029(2) 0.099(4) -0.005(2) -0.006(2) 0.0112(18) C98 0.0226(16) 0.0169(15) 0.0176(15) 0.0007(12) 0.0010(12) 0.0026(12) C99 0.0222(17) 0.0330(19) 0.0198(16) -0.0041(14) 0.0018(13) 0.0000(14) C100 0.0278(18) 0.0318(19) 0.0181(16) 0.0024(14) -0.0036(13) 0.0063(15) C101 0.034(2) 0.0178(16) 0.039(2) 0.0013(15) -0.0155(16) -0.0028(14) C102 0.0208(16) 0.0249(17) 0.0201(16) -0.0035(13) 0.0001(13) 0.0017(13) C103 0.0341(19) 0.0167(16) 0.0261(18) 0.0001(13) -0.0082(15) 0.0033(14) C104 0.0234(17) 0.0240(17) 0.0275(18) 0.0003(14) -0.0027(14) 0.0037(14) C105 0.037(2) 0.035(2) 0.030(2) -0.0075(16) -0.0150(16) 0.0040(17) C106 0.0268(18) 0.0266(17) 0.0198(16) 0.0045(13) 0.0033(13) 0.0076(14) C107 0.0231(18) 0.037(2) 0.0283(19) 0.0115(16) -0.0059(14) -0.0080(15) C108 0.029(2) 0.067(3) 0.033(2) 0.016(2) 0.0097(17) -0.004(2) C201 0.066(4) 0.139(6) 0.073(5) 0.011(5) -0.020(4) 0.000(5) C202 0.046(4) 0.107(5) 0.064(4) 0.000(4) -0.005(3) 0.007(4) C203 0.055(4) 0.056(4) 0.064(4) -0.018(3) 0.000(3) 0.002(3) C204 0.070(4) 0.051(4) 0.077(4) -0.016(3) -0.023(4) 0.004(3) C205 0.055(4) 0.073(4) 0.080(4) -0.033(4) -0.024(4) 0.018(3) C206 0.057(4) 0.129(5) 0.078(5) -0.020(4) -0.005(4) -0.001(4) C207 0.072(7) 0.218(12) 0.096(8) -0.023(8) 0.007(6) -0.025(8) C211 0.128(8) 0.101(8) 0.149(8) -0.016(6) -0.014(7) -0.035(6) C212 0.119(8) 0.088(7) 0.141(8) -0.011(7) -0.002(7) -0.036(6) C213 0.119(8) 0.086(7) 0.132(8) -0.004(6) -0.009(7) -0.043(6) C214 0.128(8) 0.082(7) 0.134(8) 0.007(6) 0.006(7) -0.041(6) C215 0.099(7) 0.065(7) 0.129(8) 0.009(6) 0.003(6) -0.036(6) C216 0.121(8) 0.093(7) 0.151(8) -0.008(6) -0.010(6) -0.026(6) C217 0.183(16) 0.175(16) 0.208(16) 0.008(14) -0.009(14) -0.025(14) C301 0.067(3) 0.075(4) 0.118(4) 0.028(3) 0.012(3) 0.017(3) C302 0.082(4) 0.098(4) 0.098(4) 0.010(4) -0.012(4) 0.009(4) C303 0.103(5) 0.162(6) 0.104(5) 0.019(4) 0.008(4) 0.010(5) C304 0.109(5) 0.176(6) 0.116(5) 0.026(5) -0.016(4) 0.029(5) C305 0.114(5) 0.130(5) 0.092(5) 0.013(4) -0.012(4) 0.004(4) C306 0.071(4) 0.064(3) 0.129(5) -0.001(3) 0.017(4) 0.006(3) C307 0.093(6) 0.102(6) 0.209(10) 0.003(6) 0.032(6) -0.006(5) C401 0.108(7) 0.111(7) 0.048(5) -0.012(5) -0.012(5) -0.039(6) C402 0.095(4) 0.077(4) 0.038(3) -0.006(3) -0.003(3) -0.005(3) C403 0.081(4) 0.073(4) 0.021(3) -0.006(3) -0.010(3) -0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag U1 O2 2.115(2) . ? U1 O1 2.117(2) . ? U1 O3 2.136(2) . ? U1 N1 2.545(3) . ? U1 Se4 3.0519(15) . ? U1 Se1 3.0762(10) . ? U1 Se2 3.1207(5) . ? U2 O5 2.111(3) . ? U2 O6 2.120(2) . ? U2 O4 2.146(2) . ? U2 N2 2.551(3) . ? U2 Se1 3.0559(8) . ? U2 C64 3.066(3) . ? U2 Se4 3.0766(17) . ? U2 Se3 3.1246(5) . ? U1A O3 2.172(5) . ? U1A O1 2.261(5) . ? U1A O2 2.546(5) . ? U1A N1 2.818(6) . ? U1A Se1A 2.90(2) . ? U1A Se2A 2.943(19) . ? U1A U2A 3.889(8) . ? U2A O4 2.187(6) . ? U2A O6 2.216(6) . ? U2A O5 2.547(6) . ? U2A Se1A 2.77(2) . ? U2A N2 2.763(6) . ? U2A Se2A 2.94(2) . ? Se1 Se2 2.3156(12) . ? Se2 Se3 2.4383(5) . ? Se3 Se4 2.3099(14) . ? N1 C8 1.500(4) . ? N1 C1 1.501(4) . ? N1 C15 1.501(4) . ? N2 C62 1.496(4) . ? N2 C55 1.499(4) . ? N2 C69 1.506(4) . ? O1 C3 1.356(4) . ? O2 C10 1.365(4) . ? O3 C17 1.370(4) . ? O4 C57 1.364(4) . ? O5 C64 1.362(4) . ? O6 C71 1.362(4) . ? C1 C2 1.503(4) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.386(5) . ? C2 C3 1.405(4) . ? C3 C4 1.420(4) . ? C4 C5 1.390(5) . ? C4 C22 1.534(4) . ? C5 C6 1.401(5) . ? C5 H5A 0.9500 . ? C6 C7 1.383(5) . ? C6 C32 1.513(5) . ? C7 H7A 0.9500 . ? C8 C9 1.521(5) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.382(5) . ? C9 C10 1.408(5) . ? C10 C11 1.405(5) . ? C11 C12 1.397(4) . ? C11 C33 1.537(4) . ? C12 C13 1.394(5) . ? C12 H12A 0.9500 . ? C13 C14 1.383(5) . ? C13 C43 1.507(5) . ? C14 H14A 0.9500 . ? C15 C16 1.499(5) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C21 1.392(5) . ? C16 C17 1.407(5) . ? C17 C18 1.407(5) . ? C18 C19 1.401(5) . ? C18 C44 1.535(5) . ? C19 C20 1.391(6) . ? C19 H19A 0.9500 . ? C20 C21 1.388(5) . ? C20 C54 1.517(5) . ? C21 H21A 0.9500 . ? C22 C30 1.546(4) . ? C22 C26 1.549(5) . ? C22 C27 1.549(4) . ? C23 C31 1.531(6) . ? C23 C26 1.540(5) . ? C23 C28 1.542(5) . ? C23 H23A 1.0000 . ? C24 C28 1.521(5) . ? C24 C29 1.529(5) . ? C24 C30 1.532(5) . ? C24 H24A 1.0000 . ? C25 C31 1.519(6) . ? C25 C29 1.532(5) . ? C25 C27 1.537(5) . ? 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 1.544(4) . ? C33 C38 1.545(5) . ? C33 C41 1.551(4) . ? C34 C42 1.523(5) . ? C34 C39 1.535(5) . ? C34 C37 1.539(5) . ? C34 H34A 1.0000 . ? C35 C40 1.531(5) . ? C35 C41 1.533(5) . ? C35 C39 1.538(5) . ? C35 H35A 1.0000 . ? C36 C42 1.530(5) . ? C36 C40 1.537(5) . ? C36 C38 1.539(5) . ? 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 C49 1.538(5) . ? C44 C48 1.542(5) . ? C44 C52 1.546(5) . ? C45 C48 1.533(5) . ? C45 C50 1.535(5) . ? C45 C53 1.543(5) . ? C45 H45A 1.0000 . ? C46 C50 1.523(7) . ? C46 C51 1.532(6) . ? C46 C52 1.539(6) . ? C46 H46A 1.0000 . ? C47 C53 1.528(5) . ? C47 C51 1.532(5) . ? C47 C49 1.539(5) . ? 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 1.497(5) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C61 1.385(5) . ? C56 C57 1.404(5) . ? C57 C58 1.417(5) . ? C58 C59 1.396(5) . ? C58 C76 1.538(5) . ? C59 C60 1.392(5) . ? C59 H59A 0.9500 . ? C60 C61 1.392(5) . ? C60 C86 1.510(5) . ? C61 H61A 0.9500 . ? C62 C63 1.521(5) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C68 1.384(5) . ? C63 C64 1.407(5) . ? C64 C65 1.404(5) . ? C65 C66 1.387(5) . ? C65 C87 1.535(5) . ? C66 C67 1.396(5) . ? C66 H66A 0.9500 . ? C67 C68 1.386(5) . ? C67 C97 1.512(5) . ? C68 H68A 0.9500 . ? C69 C70 1.504(5) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C75 1.390(5) . ? C70 C71 1.408(5) . ? C71 C72 1.413(5) . ? C72 C73 1.401(5) . ? C72 C98 1.533(5) . ? C73 C74 1.394(5) . ? C73 H73A 0.9500 . ? C74 C75 1.387(5) . ? C74 C108 1.510(5) . ? C75 H75A 0.9500 . ? C76 C81 1.537(5) . ? C76 C80 1.544(5) . ? C76 C84 1.546(5) . ? C77 C85 1.524(6) . ? C77 C82 1.534(6) . ? C77 C80 1.538(5) . ? C77 H77A 1.0000 . ? C78 C83 1.532(6) . ? C78 C84 1.534(5) . ? C78 C82 1.540(6) . ? C78 H78A 1.0000 . ? C79 C83 1.524(5) . ? C79 C85 1.532(5) . ? C79 C81 1.543(5) . ? 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 1.536(5) . ? C87 C95 1.544(5) . ? C87 C92 1.545(5) . ? C88 C93 1.528(6) . ? C88 C91 1.543(5) . ? C88 C96 1.551(7) . ? C88 H88A 1.0000 . ? C89 C93 1.527(6) . ? C89 C94 1.530(6) . ? C89 C95 1.532(5) . ? C89 H89A 1.0000 . ? C90 C94 1.510(8) . ? C90 C96 1.524(8) . ? C90 C92 1.548(6) . ? 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 1.548(4) . ? C98 C103 1.548(4) . ? C98 C106 1.549(5) . ? C99 C104 1.532(5) . ? C99 C107 1.534(5) . ? C99 C102 1.542(5) . ? C99 H99A 1.0000 . ? C100 C105 1.527(5) . ? C100 C104 1.528(5) . ? C100 C106 1.532(5) . ? C100 H10A 1.0000 . ? C101 C107 1.532(6) . ? C101 C105 1.535(5) . ? C101 C103 1.539(5) . ? 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 . ? C201 C202 1.389(11) . ? C201 C206 1.408(11) . ? C201 H201 0.9500 . ? C202 C203 1.331(10) . ? C202 H202 0.9500 . ? C203 C204 1.365(10) . ? C203 H203 0.9500 . ? C204 C205 1.330(11) . ? C204 H204 0.9500 . ? C205 C206 1.332(11) . ? C205 H205 0.9500 . ? C206 C207 1.599(14) . ? C207 H20A 0.9800 . ? C207 H20B 0.9800 . ? C207 H20C 0.9800 . ? C211 C212 1.3900 . ? C211 C216 1.3900 . ? C211 H211 0.9500 . ? C212 C213 1.3900 . ? C212 H212 0.9500 . ? C213 C214 1.3900 . ? C213 H213 0.9500 . ? C214 C215 1.3900 . ? C214 H214 0.9500 . ? C215 C216 1.3900 . ? C215 H215 0.9500 . ? C216 C217 1.64(2) . ? C217 H21B 0.9800 . ? C217 H21C 0.9800 . ? C217 H21D 0.9800 . ? C301 C302 1.3900 . ? C301 C306 1.3900 . ? C301 H301 0.9500 . ? C302 C303 1.3900 . ? C302 H302 0.9500 . ? C303 C304 1.3900 . ? C303 H303 0.9500 . ? C304 C305 1.3900 . ? C304 H304 0.9500 . ? C305 C306 1.3900 . ? C305 H305 0.9500 . ? C306 C307 1.416(9) . ? C307 H30C 0.9800 . ? C307 H30D 0.9800 . ? C307 H30E 0.9800 . ? C401 C402 1.459(14) . ? C401 H40C 0.9800 . ? C401 H40D 0.9800 . ? C401 H40E 0.9800 . ? C402 C403 1.639(13) . ? C402 H40F 0.9900 . ? C402 H40G 0.9900 . ? C403 C403 1.464(15) 2_766 ? C403 H40H 0.9900 . ? C403 H40I 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 86.12(9) . . ? O2 U1 O3 93.29(9) . . ? O1 U1 O3 152.28(9) . . ? O2 U1 N1 79.09(9) . . ? O1 U1 N1 77.65(8) . . ? O3 U1 N1 75.05(9) . . ? O2 U1 Se4 166.49(7) . . ? O1 U1 Se4 84.77(7) . . ? O3 U1 Se4 90.15(7) . . ? N1 U1 Se4 89.21(7) . . ? O2 U1 Se1 109.60(6) . . ? O1 U1 Se1 84.69(6) . . ? O3 U1 Se1 121.17(7) . . ? N1 U1 Se1 159.84(6) . . ? Se4 U1 Se1 79.47(3) . . ? O2 U1 Se2 118.00(7) . . ? O1 U1 Se2 127.00(6) . . ? O3 U1 Se2 77.37(7) . . ? N1 U1 Se2 148.31(7) . . ? Se4 U1 Se2 75.50(3) . . ? Se1 U1 Se2 43.88(2) . . ? O5 U2 O6 84.48(9) . . ? O5 U2 O4 95.12(9) . . ? O6 U2 O4 152.52(9) . . ? O5 U2 N2 78.12(9) . . ? O6 U2 N2 77.81(9) . . ? O4 U2 N2 75.25(9) . . ? O5 U2 Se1 165.16(7) . . ? O6 U2 Se1 84.18(6) . . ? O4 U2 Se1 90.56(7) . . ? N2 U2 Se1 90.14(7) . . ? O5 U2 C64 22.00(9) . . ? O6 U2 C64 101.48(9) . . ? O4 U2 C64 73.59(9) . . ? N2 U2 C64 68.71(9) . . ? Se1 U2 C64 155.99(7) . . ? O5 U2 Se4 109.01(7) . . ? O6 U2 Se4 84.70(6) . . ? O4 U2 Se4 120.87(7) . . ? N2 U2 Se4 160.46(7) . . ? Se1 U2 Se4 79.40(3) . . ? C64 U2 Se4 124.11(7) . . ? O5 U2 Se3 119.24(7) . . ? O6 U2 Se3 126.72(6) . . ? O4 U2 Se3 77.24(6) . . ? N2 U2 Se3 148.68(7) . . ? Se1 U2 Se3 75.39(2) . . ? C64 U2 Se3 116.93(6) . . ? Se4 U2 Se3 43.73(2) . . ? O3 U1A O1 137.3(2) . . ? O3 U1A O2 81.44(17) . . ? O1 U1A O2 73.62(16) . . ? O3 U1A N1 68.80(15) . . ? O1 U1A N1 69.79(15) . . ? O2 U1A N1 67.40(13) . . ? O3 U1A Se1A 136.0(5) . . ? O1 U1A Se1A 83.9(5) . . ? O2 U1A Se1A 102.7(5) . . ? N1 U1A Se1A 153.4(5) . . ? O3 U1A Se2A 103.4(5) . . ? O1 U1A Se2A 85.9(4) . . ? O2 U1A Se2A 152.9(5) . . ? N1 U1A Se2A 89.2(5) . . ? Se1A U1A Se2A 92.2(7) . . ? O3 U1A U2A 125.0(2) . . ? O1 U1A U2A 92.47(18) . . ? O2 U1A U2A 147.2(2) . . ? N1 U1A U2A 136.1(2) . . ? Se1A U1A U2A 45.4(4) . . ? Se2A U1A U2A 48.5(5) . . ? O4 U2A O6 140.5(3) . . ? O4 U2A O5 82.76(19) . . ? O6 U2A O5 72.96(17) . . ? O4 U2A Se1A 104.0(5) . . ? O6 U2A Se1A 87.7(5) . . ? O5 U2A Se1A 155.1(5) . . ? O4 U2A N2 70.21(17) . . ? O6 U2A N2 71.81(17) . . ? O5 U2A N2 67.56(14) . . ? Se1A U2A N2 91.8(5) . . ? O4 U2A Se2A 132.6(5) . . ? O6 U2A Se2A 82.3(4) . . ? O5 U2A Se2A 97.8(4) . . ? Se1A U2A Se2A 95.0(7) . . ? N2 U2A Se2A 152.9(4) . . ? O4 U2A U1A 123.0(2) . . ? O6 U2A U1A 93.0(2) . . ? O5 U2A U1A 145.8(2) . . ? Se1A U2A U1A 48.1(5) . . ? N2 U2A U1A 138.4(2) . . ? Se2A U2A U1A 48.7(4) . . ? Se2 Se1 U2 86.22(3) . . ? Se2 Se1 U1 69.08(3) . . ? U2 Se1 U1 100.50(3) . . ? Se1 Se2 Se3 105.28(3) . . ? Se1 Se2 U1 67.04(3) . . ? Se3 Se2 U1 82.498(15) . . ? Se4 Se3 Se2 105.47(4) . . ? Se4 Se3 U2 67.03(4) . . ? Se2 Se3 U2 82.683(15) . . ? Se3 Se4 U1 86.13(4) . . ? Se3 Se4 U2 69.24(4) . . ? U1 Se4 U2 100.58(5) . . ? U2A Se1A U1A 86.6(6) . . ? U2A Se2A U1A 82.8(6) . . ? C8 N1 C1 109.4(3) . . ? C8 N1 C15 111.1(3) . . ? C1 N1 C15 104.8(2) . . ? C8 N1 U1 112.50(19) . . ? C1 N1 U1 109.00(18) . . ? C15 N1 U1 109.8(2) . . ? C8 N1 U1A 120.2(2) . . ? C1 N1 U1A 106.3(2) . . ? C15 N1 U1A 103.9(2) . . ? C62 N2 C55 111.2(3) . . ? C62 N2 C69 109.9(3) . . ? C55 N2 C69 104.7(2) . . ? C62 N2 U2 112.77(19) . . ? C55 N2 U2 109.30(19) . . ? C69 N2 U2 108.57(19) . . ? C62 N2 U2A 121.1(2) . . ? C55 N2 U2A 103.5(2) . . ? C69 N2 U2A 105.0(2) . . ? C3 O1 U1 139.66(19) . . ? C3 O1 U1A 149.1(2) . . ? C10 O2 U1 124.8(2) . . ? C10 O2 U1A 126.0(2) . . ? C17 O3 U1 148.7(2) . . ? C17 O3 U1A 153.7(3) . . ? C57 O4 U2 148.0(2) . . ? C57 O4 U2A 151.3(3) . . ? C64 O5 U2 122.5(2) . . ? C64 O5 U2A 123.7(2) . . ? C71 O6 U2 139.7(2) . . ? C71 O6 U2A 148.1(2) . . ? N1 C1 C2 116.5(3) . . ? N1 C1 H1A 108.2 . . ? C2 C1 H1A 108.2 . . ? N1 C1 H1B 108.2 . . ? C2 C1 H1B 108.2 . . ? H1A C1 H1B 107.3 . . ? C7 C2 C3 120.4(3) . . ? C7 C2 C1 119.7(3) . . ? C3 C2 C1 119.9(3) . . ? O1 C3 C2 116.8(3) . . ? O1 C3 C4 122.6(3) . . ? C2 C3 C4 120.6(3) . . ? C5 C4 C3 116.1(3) . . ? C5 C4 C22 121.0(3) . . ? C3 C4 C22 122.9(3) . . ? C4 C5 C6 124.4(3) . . ? C4 C5 H5A 117.8 . . ? C6 C5 H5A 117.8 . . ? C7 C6 C5 117.6(3) . . ? C7 C6 C32 122.0(3) . . ? C5 C6 C32 120.3(3) . . ? C6 C7 C2 120.9(3) . . ? C6 C7 H7A 119.5 . . ? C2 C7 H7A 119.5 . . ? N1 C8 C9 117.2(3) . . ? 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 119.4(3) . . ? C14 C9 C8 120.3(3) . . ? C10 C9 C8 119.8(3) . . ? O2 C10 C11 121.3(3) . . ? O2 C10 C9 117.4(3) . . ? C11 C10 C9 121.3(3) . . ? C12 C11 C10 116.2(3) . . ? C12 C11 C33 122.3(3) . . ? C10 C11 C33 121.6(3) . . ? C13 C12 C11 123.5(3) . . ? C13 C12 H12A 118.3 . . ? C11 C12 H12A 118.3 . . ? C14 C13 C12 118.2(3) . . ? C14 C13 C43 120.7(3) . . ? C12 C13 C43 121.1(3) . . ? C9 C14 C13 121.0(3) . . ? C9 C14 H14A 119.5 . . ? C13 C14 H14A 119.5 . . ? C16 C15 N1 118.8(3) . . ? C16 C15 H15A 107.6 . . ? N1 C15 H15A 107.6 . . ? C16 C15 H15B 107.6 . . ? N1 C15 H15B 107.6 . . ? H15A C15 H15B 107.0 . . ? C21 C16 C17 120.4(3) . . ? C21 C16 C15 118.3(3) . . ? C17 C16 C15 120.9(3) . . ? O3 C17 C16 115.9(3) . . ? O3 C17 C18 123.6(3) . . ? C16 C17 C18 120.5(3) . . ? C19 C18 C17 116.4(3) . . ? C19 C18 C44 120.3(3) . . ? C17 C18 C44 123.2(3) . . ? C20 C19 C18 124.2(3) . . ? C20 C19 H19A 117.9 . . ? C18 C19 H19A 117.9 . . ? C21 C20 C19 117.8(3) . . ? C21 C20 C54 121.1(4) . . ? C19 C20 C54 121.1(4) . . ? C20 C21 C16 120.6(4) . . ? C20 C21 H21A 119.7 . . ? C16 C21 H21A 119.7 . . ? C4 C22 C30 111.2(3) . . ? C4 C22 C26 110.6(3) . . ? C30 C22 C26 106.7(3) . . ? C4 C22 C27 111.7(3) . . ? C30 C22 C27 107.6(3) . . ? C26 C22 C27 108.8(3) . . ? C31 C23 C26 109.5(3) . . ? C31 C23 C28 108.7(3) . . ? C26 C23 C28 109.9(3) . . ? C31 C23 H23A 109.6 . . ? C26 C23 H23A 109.6 . . ? C28 C23 H23A 109.6 . . ? C28 C24 C29 110.2(3) . . ? C28 C24 C30 109.2(3) . . ? C29 C24 C30 109.8(3) . . ? C28 C24 H24A 109.2 . . ? C29 C24 H24A 109.2 . . ? C30 C24 H24A 109.2 . . ? C31 C25 C29 109.4(3) . . ? C31 C25 C27 110.5(3) . . ? C29 C25 C27 109.3(3) . . ? C31 C25 H25A 109.2 . . ? C29 C25 H25A 109.2 . . ? C27 C25 H25A 109.2 . . ? C23 C26 C22 110.8(3) . . ? 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 110.6(3) . . ? 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 108.9(3) . . ? C24 C28 H28A 109.9 . . ? C23 C28 H28A 109.9 . . ? C24 C28 H28B 109.9 . . ? C23 C28 H28B 109.9 . . ? H28A C28 H28B 108.3 . . ? C24 C29 C25 108.8(3) . . ? 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 . . ? C24 C30 C22 111.7(3) . . ? C24 C30 H30A 109.3 . . ? C22 C30 H30A 109.3 . . ? C24 C30 H30B 109.3 . . ? C22 C30 H30B 109.3 . . ? H30A C30 H30B 107.9 . . ? C25 C31 C23 110.0(3) . . ? C25 C31 H31A 109.7 . . ? C23 C31 H31A 109.7 . . ? C25 C31 H31B 109.7 . . ? C23 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 . . ? C11 C33 C37 111.2(3) . . ? C11 C33 C38 110.9(3) . . ? C37 C33 C38 107.3(3) . . ? C11 C33 C41 111.0(3) . . ? C37 C33 C41 107.2(3) . . ? C38 C33 C41 109.1(3) . . ? C42 C34 C39 109.4(3) . . ? C42 C34 C37 109.6(3) . . ? C39 C34 C37 109.8(3) . . ? C42 C34 H34A 109.3 . . ? C39 C34 H34A 109.3 . . ? C37 C34 H34A 109.3 . . ? C40 C35 C41 110.1(3) . . ? C40 C35 C39 109.2(3) . . ? C41 C35 C39 109.5(3) . . ? C40 C35 H35A 109.3 . . ? C41 C35 H35A 109.3 . . ? C39 C35 H35A 109.3 . . ? C42 C36 C40 109.9(3) . . ? C42 C36 C38 109.5(3) . . ? C40 C36 C38 109.0(3) . . ? C42 C36 H36A 109.4 . . ? C40 C36 H36A 109.4 . . ? C38 C36 H36A 109.4 . . ? C34 C37 C33 111.2(3) . . ? C34 C37 H37A 109.4 . . ? C33 C37 H37A 109.4 . . ? C34 C37 H37B 109.4 . . ? C33 C37 H37B 109.4 . . ? H37A C37 H37B 108.0 . . ? C36 C38 C33 111.0(3) . . ? C36 C38 H38A 109.4 . . ? C33 C38 H38A 109.4 . . ? C36 C38 H38B 109.4 . . ? C33 C38 H38B 109.4 . . ? H38A C38 H38B 108.0 . . ? C34 C39 C35 109.0(3) . . ? C34 C39 H39A 109.9 . . ? C35 C39 H39A 109.9 . . ? C34 C39 H39B 109.9 . . ? C35 C39 H39B 109.9 . . ? H39A C39 H39B 108.3 . . ? C35 C40 C36 109.4(3) . . ? C35 C40 H40A 109.8 . . ? C36 C40 H40A 109.8 . . ? C35 C40 H40B 109.8 . . ? C36 C40 H40B 109.8 . . ? H40A C40 H40B 108.2 . . ? C35 C41 C33 110.8(3) . . ? C35 C41 H41A 109.5 . . ? C33 C41 H41A 109.5 . . ? C35 C41 H41B 109.5 . . ? C33 C41 H41B 109.5 . . ? H41A C41 H41B 108.1 . . ? C34 C42 C36 109.3(3) . . ? C34 C42 H42A 109.8 . . ? C36 C42 H42A 109.8 . . ? C34 C42 H42B 109.8 . . ? C36 C42 H42B 109.8 . . ? 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 C49 109.4(3) . . ? C18 C44 C48 111.3(3) . . ? C49 C44 C48 109.1(3) . . ? C18 C44 C52 112.8(3) . . ? C49 C44 C52 107.3(3) . . ? C48 C44 C52 106.8(3) . . ? C48 C45 C50 108.6(3) . . ? C48 C45 C53 109.8(3) . . ? C50 C45 C53 109.0(3) . . ? C48 C45 H45A 109.8 . . ? C50 C45 H45A 109.8 . . ? C53 C45 H45A 109.8 . . ? C50 C46 C51 109.4(3) . . ? C50 C46 C52 111.0(3) . . ? C51 C46 C52 108.7(4) . . ? C50 C46 H46A 109.2 . . ? C51 C46 H46A 109.2 . . ? C52 C46 H46A 109.2 . . ? C53 C47 C51 109.5(3) . . ? C53 C47 C49 108.8(3) . . ? C51 C47 C49 109.8(3) . . ? C53 C47 H47A 109.6 . . ? C51 C47 H47A 109.6 . . ? C49 C47 H47A 109.6 . . ? C45 C48 C44 111.8(3) . . ? 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 . . ? C44 C49 C47 111.3(3) . . ? C44 C49 H49A 109.4 . . ? C47 C49 H49A 109.4 . . ? C44 C49 H49B 109.4 . . ? C47 C49 H49B 109.4 . . ? H49A C49 H49B 108.0 . . ? C46 C50 C45 109.2(3) . . ? C46 C50 H50A 109.8 . . ? C45 C50 H50A 109.8 . . ? C46 C50 H50B 109.8 . . ? C45 C50 H50B 109.8 . . ? H50A C50 H50B 108.3 . . ? C46 C51 C47 109.2(3) . . ? C46 C51 H51A 109.8 . . ? C47 C51 H51A 109.8 . . ? C46 C51 H51B 109.8 . . ? C47 C51 H51B 109.8 . . ? H51A C51 H51B 108.3 . . ? C46 C52 C44 111.0(3) . . ? C46 C52 H52A 109.4 . . ? C44 C52 H52A 109.4 . . ? C46 C52 H52B 109.4 . . ? C44 C52 H52B 109.4 . . ? H52A C52 H52B 108.0 . . ? C47 C53 C45 109.8(3) . . ? C47 C53 H53A 109.7 . . ? C45 C53 H53A 109.7 . . ? C47 C53 H53B 109.7 . . ? C45 C53 H53B 109.7 . . ? 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 119.3(3) . . ? C56 C55 H55A 107.5 . . ? N2 C55 H55A 107.5 . . ? C56 C55 H55B 107.5 . . ? N2 C55 H55B 107.5 . . ? H55A C55 H55B 107.0 . . ? C61 C56 C57 120.5(3) . . ? C61 C56 C55 118.4(3) . . ? C57 C56 C55 120.7(3) . . ? O4 C57 C56 116.4(3) . . ? O4 C57 C58 123.3(3) . . ? C56 C57 C58 120.3(3) . . ? C59 C58 C57 116.5(3) . . ? C59 C58 C76 119.9(3) . . ? C57 C58 C76 123.6(3) . . ? C60 C59 C58 124.2(4) . . ? C60 C59 H59A 117.9 . . ? C58 C59 H59A 117.9 . . ? C61 C60 C59 117.6(3) . . ? C61 C60 C86 121.6(4) . . ? C59 C60 C86 120.7(4) . . ? C56 C61 C60 120.9(3) . . ? C56 C61 H61A 119.5 . . ? C60 C61 H61A 119.5 . . ? N2 C62 C63 117.1(3) . . ? N2 C62 H62A 108.0 . . ? C63 C62 H62A 108.0 . . ? N2 C62 H62B 108.0 . . ? C63 C62 H62B 108.0 . . ? H62A C62 H62B 107.3 . . ? C68 C63 C64 119.0(3) . . ? C68 C63 C62 121.0(3) . . ? C64 C63 C62 119.7(3) . . ? O5 C64 C65 121.1(3) . . ? O5 C64 C63 117.2(3) . . ? C65 C64 C63 121.7(3) . . ? C65 C64 U2 129.9(2) . . ? C63 C64 U2 97.8(2) . . ? C66 C65 C64 116.6(3) . . ? C66 C65 C87 122.1(3) . . ? C64 C65 C87 121.3(3) . . ? C65 C66 C67 123.1(3) . . ? C65 C66 H66A 118.4 . . ? C67 C66 H66A 118.4 . . ? C68 C67 C66 118.5(3) . . ? C68 C67 C97 121.1(3) . . ? C66 C67 C97 120.3(3) . . ? C63 C68 C67 120.9(3) . . ? C63 C68 H68A 119.5 . . ? C67 C68 H68A 119.5 . . ? C70 C69 N2 116.1(3) . . ? C70 C69 H69A 108.3 . . ? N2 C69 H69A 108.3 . . ? C70 C69 H69B 108.3 . . ? N2 C69 H69B 108.3 . . ? H69A C69 H69B 107.4 . . ? C75 C70 C71 119.9(3) . . ? C75 C70 C69 119.7(3) . . ? C71 C70 C69 120.3(3) . . ? O6 C71 C70 116.3(3) . . ? O6 C71 C72 122.6(3) . . ? C70 C71 C72 121.1(3) . . ? C73 C72 C71 115.9(3) . . ? C73 C72 C98 120.8(3) . . ? C71 C72 C98 123.3(3) . . ? C74 C73 C72 124.4(3) . . ? C74 C73 H73A 117.8 . . ? C72 C73 H73A 117.8 . . ? C75 C74 C73 117.6(3) . . ? C75 C74 C108 121.1(3) . . ? C73 C74 C108 121.1(4) . . ? C74 C75 C70 121.1(3) . . ? C74 C75 H75A 119.4 . . ? C70 C75 H75A 119.4 . . ? C81 C76 C58 109.3(3) . . ? C81 C76 C80 107.3(3) . . ? C58 C76 C80 112.5(3) . . ? C81 C76 C84 109.1(3) . . ? C58 C76 C84 111.3(3) . . ? C80 C76 C84 107.3(3) . . ? C85 C77 C82 109.5(3) . . ? C85 C77 C80 109.4(3) . . ? C82 C77 C80 109.9(3) . . ? C85 C77 H77A 109.3 . . ? C82 C77 H77A 109.3 . . ? C80 C77 H77A 109.3 . . ? C83 C78 C84 110.0(3) . . ? C83 C78 C82 109.1(3) . . ? C84 C78 C82 109.1(3) . . ? C83 C78 H78A 109.6 . . ? C84 C78 H78A 109.6 . . ? C82 C78 H78A 109.6 . . ? C83 C79 C85 109.1(3) . . ? C83 C79 C81 109.2(3) . . ? C85 C79 C81 109.6(3) . . ? C83 C79 H79A 109.6 . . ? C85 C79 H79A 109.6 . . ? C81 C79 H79A 109.6 . . ? C77 C80 C76 111.2(3) . . ? 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 . . ? C76 C81 C79 111.1(3) . . ? C76 C81 H81A 109.4 . . ? C79 C81 H81A 109.4 . . ? C76 C81 H81B 109.4 . . ? C79 C81 H81B 109.4 . . ? H81A C81 H81B 108.0 . . ? C77 C82 C78 108.8(3) . . ? C77 C82 H82A 109.9 . . ? C78 C82 H82A 109.9 . . ? C77 C82 H82B 109.9 . . ? C78 C82 H82B 109.9 . . ? H82A C82 H82B 108.3 . . ? C79 C83 C78 110.1(3) . . ? C79 C83 H83A 109.6 . . ? C78 C83 H83A 109.6 . . ? C79 C83 H83B 109.6 . . ? C78 C83 H83B 109.6 . . ? H83A C83 H83B 108.2 . . ? C78 C84 C76 111.0(3) . . ? C78 C84 H84A 109.4 . . ? C76 C84 H84A 109.4 . . ? C78 C84 H84B 109.4 . . ? C76 C84 H84B 109.4 . . ? H84A C84 H84B 108.0 . . ? C77 C85 C79 109.4(3) . . ? C77 C85 H85A 109.8 . . ? C79 C85 H85A 109.8 . . ? C77 C85 H85B 109.8 . . ? C79 C85 H85B 109.8 . . ? 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 . . ? C65 C87 C91 112.1(3) . . ? C65 C87 C95 110.4(3) . . ? C91 C87 C95 108.7(3) . . ? C65 C87 C92 110.7(3) . . ? C91 C87 C92 108.4(3) . . ? C95 C87 C92 106.3(3) . . ? C93 C88 C91 109.1(3) . . ? C93 C88 C96 109.4(4) . . ? C91 C88 C96 108.6(4) . . ? C93 C88 H88A 109.9 . . ? C91 C88 H88A 109.9 . . ? C96 C88 H88A 109.9 . . ? C93 C89 C94 110.4(4) . . ? C93 C89 C95 109.5(3) . . ? C94 C89 C95 108.9(3) . . ? C93 C89 H89A 109.3 . . ? C94 C89 H89A 109.3 . . ? C95 C89 H89A 109.3 . . ? C94 C90 C96 110.5(4) . . ? C94 C90 C92 110.8(4) . . ? C96 C90 C92 108.5(5) . . ? C94 C90 H90A 109.0 . . ? C96 C90 H90A 109.0 . . ? C92 C90 H90A 109.0 . . ? C87 C91 C88 111.2(3) . . ? C87 C91 H91A 109.4 . . ? C88 C91 H91A 109.4 . . ? C87 C91 H91B 109.4 . . ? C88 C91 H91B 109.4 . . ? H91A C91 H91B 108.0 . . ? C87 C92 C90 110.6(3) . . ? C87 C92 H92A 109.5 . . ? C90 C92 H92A 109.5 . . ? C87 C92 H92B 109.5 . . ? C90 C92 H92B 109.5 . . ? H92A C92 H92B 108.1 . . ? C89 C93 C88 109.7(3) . . ? C89 C93 H93A 109.7 . . ? C88 C93 H93A 109.7 . . ? C89 C93 H93B 109.7 . . ? C88 C93 H93B 109.7 . . ? H93A C93 H93B 108.2 . . ? C90 C94 C89 108.7(4) . . ? C90 C94 H94A 110.0 . . ? C89 C94 H94A 110.0 . . ? C90 C94 H94B 110.0 . . ? C89 C94 H94B 110.0 . . ? H94A C94 H94B 108.3 . . ? C89 C95 C87 111.6(3) . . ? C89 C95 H95A 109.3 . . ? C87 C95 H95A 109.3 . . ? C89 C95 H95B 109.3 . . ? C87 C95 H95B 109.3 . . ? H95A C95 H95B 108.0 . . ? C90 C96 C88 109.5(4) . . ? C90 C96 H96A 109.8 . . ? C88 C96 H96A 109.8 . . ? C90 C96 H96B 109.8 . . ? C88 C96 H96B 109.8 . . ? H96A C96 H96B 108.2 . . ? 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 . . ? C72 C98 C102 112.2(3) . . ? C72 C98 C103 109.7(3) . . ? C102 C98 C103 109.0(3) . . ? C72 C98 C106 111.5(3) . . ? C102 C98 C106 107.1(3) . . ? C103 C98 C106 107.1(3) . . ? C104 C99 C107 109.1(3) . . ? C104 C99 C102 109.3(3) . . ? C107 C99 C102 110.1(3) . . ? C104 C99 H99A 109.4 . . ? C107 C99 H99A 109.4 . . ? C102 C99 H99A 109.4 . . ? C105 C100 C104 109.8(3) . . ? C105 C100 C106 109.1(3) . . ? C104 C100 C106 110.4(3) . . ? C105 C100 H10A 109.2 . . ? C104 C100 H10A 109.2 . . ? C106 C100 H10A 109.2 . . ? C107 C101 C105 109.1(3) . . ? C107 C101 C103 109.1(3) . . ? C105 C101 C103 110.3(3) . . ? C107 C101 H10B 109.4 . . ? C105 C101 H10B 109.4 . . ? C103 C101 H10B 109.4 . . ? C99 C102 C98 110.7(3) . . ? C99 C102 H10C 109.5 . . ? C98 C102 H10C 109.5 . . ? C99 C102 H10D 109.5 . . ? C98 C102 H10D 109.5 . . ? H10C C102 H10D 108.1 . . ? C101 C103 C98 110.8(3) . . ? C101 C103 H10E 109.5 . . ? C98 C103 H10E 109.5 . . ? C101 C103 H10F 109.5 . . ? C98 C103 H10F 109.5 . . ? H10E C103 H10F 108.1 . . ? C100 C104 C99 109.0(3) . . ? C100 C104 H10G 109.9 . . ? C99 C104 H10G 109.9 . . ? C100 C104 H10H 109.9 . . ? C99 C104 H10H 109.9 . . ? H10G C104 H10H 108.3 . . ? C100 C105 C101 108.9(3) . . ? C100 C105 H10I 109.9 . . ? C101 C105 H10I 109.9 . . ? C100 C105 H10J 109.9 . . ? C101 C105 H10J 109.9 . . ? H10I C105 H10J 108.3 . . ? C100 C106 C98 111.5(3) . . ? 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 . . ? C101 C107 C99 109.7(3) . . ? C101 C107 H10M 109.7 . . ? C99 C107 H10M 109.7 . . ? C101 C107 H10N 109.7 . . ? C99 C107 H10N 109.7 . . ? H10M C107 H10N 108.2 . . ? C74 C108 H10O 109.5 . . ? C74 C108 H10P 109.5 . . ? H10O C108 H10P 109.5 . . ? C74 C108 H10Q 109.5 . . ? H10O C108 H10Q 109.5 . . ? H10P C108 H10Q 109.5 . . ? C202 C201 C206 121.1(9) . . ? C202 C201 H201 119.5 . . ? C206 C201 H201 119.5 . . ? C203 C202 C201 118.1(8) . . ? C203 C202 H202 121.0 . . ? C201 C202 H202 121.0 . . ? C202 C203 C204 119.7(8) . . ? C202 C203 H203 120.2 . . ? C204 C203 H203 120.2 . . ? C205 C204 C203 122.8(9) . . ? C205 C204 H204 118.6 . . ? C203 C204 H204 118.6 . . ? C204 C205 C206 120.5(8) . . ? C204 C205 H205 119.7 . . ? C206 C205 H205 119.7 . . ? C205 C206 C201 117.6(9) . . ? C205 C206 C207 125.6(9) . . ? C201 C206 C207 116.8(10) . . ? C212 C211 C216 120.0 . . ? C212 C211 H211 120.0 . . ? C216 C211 H211 120.0 . . ? C211 C212 C213 120.0 . . ? C211 C212 H212 120.0 . . ? C213 C212 H212 120.0 . . ? C214 C213 C212 120.0 . . ? C214 C213 H213 120.0 . . ? C212 C213 H213 120.0 . . ? C213 C214 C215 120.0 . . ? C213 C214 H214 120.0 . . ? C215 C214 H214 120.0 . . ? C216 C215 C214 120.0 . . ? C216 C215 H215 120.0 . . ? C214 C215 H215 120.0 . . ? C215 C216 C211 120.0 . . ? C215 C216 C217 134.2(17) . . ? C211 C216 C217 105.6(17) . . ? C216 C217 H21B 109.5 . . ? C216 C217 H21C 109.5 . . ? H21B C217 H21C 109.5 . . ? C216 C217 H21D 109.5 . . ? H21B C217 H21D 109.5 . . ? H21C C217 H21D 109.5 . . ? C302 C301 C306 120.0 . . ? C302 C301 H301 120.0 . . ? C306 C301 H301 120.0 . . ? C303 C302 C301 120.0 . . ? C303 C302 H302 120.0 . . ? C301 C302 H302 120.0 . . ? C302 C303 C304 120.0 . . ? C302 C303 H303 120.0 . . ? C304 C303 H303 120.0 . . ? C305 C304 C303 120.0 . . ? C305 C304 H304 120.0 . . ? C303 C304 H304 120.0 . . ? C304 C305 C306 120.0 . . ? C304 C305 H305 120.0 . . ? C306 C305 H305 120.0 . . ? C305 C306 C301 120.0 . . ? C305 C306 C307 118.1(6) . . ? C301 C306 C307 121.8(6) . . ? C306 C307 H30C 109.5 . . ? C306 C307 H30D 109.5 . . ? H30C C307 H30D 109.5 . . ? C306 C307 H30E 109.5 . . ? H30C C307 H30E 109.5 . . ? H30D C307 H30E 109.5 . . ? C402 C401 H40C 109.5 . . ? C402 C401 H40D 109.5 . . ? H40C C401 H40D 109.5 . . ? C402 C401 H40E 109.5 . . ? H40C C401 H40E 109.5 . . ? H40D C401 H40E 109.5 . . ? C401 C402 C403 99.8(10) . . ? C401 C402 H40F 111.8 . . ? C403 C402 H40F 111.8 . . ? C401 C402 H40G 111.8 . . ? C403 C402 H40G 111.8 . . ? H40F C402 H40G 109.5 . . ? C403 C403 C402 95.6(9) 2_766 . ? C403 C403 H40H 112.6 2_766 . ? C402 C403 H40H 112.6 . . ? C403 C403 H40I 112.6 2_766 . ? C402 C403 H40I 112.6 . . ? H40H C403 H40I 110.1 . . ? 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 U1A U2A O4 44.3(4) . . . . ? O1 U1A U2A O4 -157.5(3) . . . . ? O2 U1A U2A O4 -94.5(4) . . . . ? N1 U1A U2A O4 139.5(3) . . . . ? Se1A U1A U2A O4 -78.6(7) . . . . ? Se2A U1A U2A O4 120.2(6) . . . . ? O3 U1A U2A O6 -152.9(3) . . . . ? O1 U1A U2A O6 5.4(2) . . . . ? O2 U1A U2A O6 68.3(4) . . . . ? N1 U1A U2A O6 -57.7(3) . . . . ? Se1A U1A U2A O6 84.2(7) . . . . ? Se2A U1A U2A O6 -76.9(6) . . . . ? O3 U1A U2A O5 -89.2(5) . . . . ? O1 U1A U2A O5 69.0(4) . . . . ? O2 U1A U2A O5 132.0(4) . . . . ? N1 U1A U2A O5 6.0(6) . . . . ? Se1A U1A U2A O5 147.9(8) . . . . ? Se2A U1A U2A O5 -13.2(6) . . . . ? O3 U1A U2A Se1A 122.9(7) . . . . ? O1 U1A U2A Se1A -78.9(7) . . . . ? O2 U1A U2A Se1A -15.9(7) . . . . ? N1 U1A U2A Se1A -141.9(7) . . . . ? Se2A U1A U2A Se1A -161.1(9) . . . . ? O3 U1A U2A N2 141.4(3) . . . . ? O1 U1A U2A N2 -60.4(4) . . . . ? O2 U1A U2A N2 2.6(6) . . . . ? N1 U1A U2A N2 -123.4(3) . . . . ? Se1A U1A U2A N2 18.5(7) . . . . ? Se2A U1A U2A N2 -142.6(6) . . . . ? O3 U1A U2A Se2A -76.0(6) . . . . ? O1 U1A U2A Se2A 82.3(6) . . . . ? O2 U1A U2A Se2A 145.3(7) . . . . ? N1 U1A U2A Se2A 19.2(6) . . . . ? Se1A U1A U2A Se2A 161.1(9) . . . . ? O5 U2 Se1 Se2 167.9(3) . . . . ? O6 U2 Se1 Se2 -151.77(6) . . . . ? O4 U2 Se1 Se2 55.25(6) . . . . ? N2 U2 Se1 Se2 130.50(7) . . . . ? C64 U2 Se1 Se2 102.98(16) . . . . ? Se4 U2 Se1 Se2 -66.10(4) . . . . ? Se3 U2 Se1 Se2 -21.41(2) . . . . ? O5 U2 Se1 U1 -124.2(3) . . . . ? O6 U2 Se1 U1 -83.87(7) . . . . ? O4 U2 Se1 U1 123.16(6) . . . . ? N2 U2 Se1 U1 -161.59(7) . . . . ? C64 U2 Se1 U1 170.88(16) . . . . ? Se4 U2 Se1 U1 1.81(4) . . . . ? Se3 U2 Se1 U1 46.50(3) . . . . ? O2 U1 Se1 Se2 -110.41(7) . . . . ? O1 U1 Se1 Se2 165.63(6) . . . . ? O3 U1 Se1 Se2 -3.75(8) . . . . ? N1 U1 Se1 Se2 136.8(2) . . . . ? Se4 U1 Se1 Se2 79.98(3) . . . . ? O2 U1 Se1 U2 167.79(7) . . . . ? O1 U1 Se1 U2 83.83(7) . . . . ? O3 U1 Se1 U2 -85.55(8) . . . . ? N1 U1 Se1 U2 55.0(2) . . . . ? Se4 U1 Se1 U2 -1.82(4) . . . . ? Se2 U1 Se1 U2 -81.80(3) . . . . ? U2 Se1 Se2 Se3 27.98(3) . . . . ? U1 Se1 Se2 Se3 -74.767(19) . . . . ? U2 Se1 Se2 U1 102.75(2) . . . . ? O2 U1 Se2 Se1 89.73(8) . . . . ? O1 U1 Se2 Se1 -18.02(8) . . . . ? O3 U1 Se2 Se1 176.72(7) . . . . ? N1 U1 Se2 Se1 -153.33(12) . . . . ? Se4 U1 Se2 Se1 -89.80(4) . . . . ? O2 U1 Se2 Se3 -160.12(7) . . . . ? O1 U1 Se2 Se3 92.13(8) . . . . ? O3 U1 Se2 Se3 -73.13(7) . . . . ? N1 U1 Se2 Se3 -43.17(12) . . . . ? Se4 U1 Se2 Se3 20.35(3) . . . . ? Se1 U1 Se2 Se3 110.15(3) . . . . ? Se1 Se2 Se3 Se4 36.16(5) . . . . ? U1 Se2 Se3 Se4 -27.49(4) . . . . ? Se1 Se2 Se3 U2 -27.49(3) . . . . ? U1 Se2 Se3 U2 -91.142(13) . . . . ? O5 U2 Se3 Se4 87.42(9) . . . . ? O6 U2 Se3 Se4 -18.84(9) . . . . ? O4 U2 Se3 Se4 176.16(8) . . . . ? N2 U2 Se3 Se4 -154.80(13) . . . . ? Se1 U2 Se3 Se4 -89.86(5) . . . . ? C64 U2 Se3 Se4 112.27(8) . . . . ? O5 U2 Se3 Se2 -162.31(8) . . . . ? O6 U2 Se3 Se2 91.43(8) . . . . ? O4 U2 Se3 Se2 -73.57(7) . . . . ? N2 U2 Se3 Se2 -44.53(12) . . . . ? Se1 U2 Se3 Se2 20.41(2) . . . . ? C64 U2 Se3 Se2 -137.46(7) . . . . ? Se4 U2 Se3 Se2 110.27(5) . . . . ? Se2 Se3 Se4 U1 27.97(4) . . . . ? U2 Se3 Se4 U1 102.85(4) . . . . ? Se2 Se3 Se4 U2 -74.88(3) . . . . ? O2 U1 Se4 Se3 160.4(3) . . . . ? O1 U1 Se4 Se3 -151.78(7) . . . . ? O3 U1 Se4 Se3 55.51(7) . . . . ? N1 U1 Se4 Se3 130.55(7) . . . . ? Se1 U1 Se4 Se3 -66.22(4) . . . . ? Se2 U1 Se4 Se3 -21.39(3) . . . . ? O2 U1 Se4 U2 -131.6(3) . . . . ? O1 U1 Se4 U2 -83.74(7) . . . . ? O3 U1 Se4 U2 123.55(7) . . . . ? N1 U1 Se4 U2 -161.41(7) . . . . ? Se1 U1 Se4 U2 1.81(4) . . . . ? Se2 U1 Se4 U2 46.64(3) . . . . ? O5 U2 Se4 Se3 -112.78(8) . . . . ? O6 U2 Se4 Se3 164.93(7) . . . . ? O4 U2 Se4 Se3 -4.36(9) . . . . ? N2 U2 Se4 Se3 138.5(2) . . . . ? Se1 U2 Se4 Se3 79.88(4) . . . . ? C64 U2 Se4 Se3 -94.77(8) . . . . ? O5 U2 Se4 U1 165.51(8) . . . . ? O6 U2 Se4 U1 83.23(7) . . . . ? O4 U2 Se4 U1 -86.07(9) . . . . ? N2 U2 Se4 U1 56.8(2) . . . . ? Se1 U2 Se4 U1 -1.83(4) . . . . ? C64 U2 Se4 U1 -176.48(8) . . . . ? Se3 U2 Se4 U1 -81.71(3) . . . . ? O4 U2A Se1A U1A 122.1(4) . . . . ? O6 U2A Se1A U1A -96.1(5) . . . . ? O5 U2A Se1A U1A -134.8(10) . . . . ? N2 U2A Se1A U1A -167.8(4) . . . . ? Se2A U2A Se1A U1A -14.1(6) . . . . ? O3 U1A Se1A U2A -97.9(7) . . . . ? O1 U1A Se1A U2A 99.6(5) . . . . ? O2 U1A Se1A U2A 171.3(4) . . . . ? N1 U1A Se1A U2A 106.7(10) . . . . ? Se2A U1A Se1A U2A 14.0(6) . . . . ? O4 U2A Se2A U1A -100.2(6) . . . . ? O6 U2A Se2A U1A 101.0(4) . . . . ? O5 U2A Se2A U1A 172.5(4) . . . . ? Se1A U2A Se2A U1A 14.0(6) . . . . ? N2 U2A Se2A U1A 117.9(9) . . . . ? O3 U1A Se2A U2A 125.3(4) . . . . ? O1 U1A Se2A U2A -97.0(4) . . . . ? O2 U1A Se2A U2A -137.4(8) . . . . ? N1 U1A Se2A U2A -166.8(4) . . . . ? Se1A U1A Se2A U2A -13.3(6) . . . . ? O2 U1 N1 C8 7.4(2) . . . . ? O1 U1 N1 C8 95.8(2) . . . . ? O3 U1 N1 C8 -89.0(2) . . . . ? Se4 U1 N1 C8 -179.4(2) . . . . ? Se1 U1 N1 C8 125.2(2) . . . . ? Se2 U1 N1 C8 -119.3(2) . . . . ? O2 U1 N1 C1 -114.1(2) . . . . ? O1 U1 N1 C1 -25.7(2) . . . . ? O3 U1 N1 C1 149.5(2) . . . . ? Se4 U1 N1 C1 59.1(2) . . . . ? Se1 U1 N1 C1 3.7(3) . . . . ? Se2 U1 N1 C1 119.18(19) . . . . ? O2 U1 N1 C15 131.7(2) . . . . ? O1 U1 N1 C15 -139.9(2) . . . . ? O3 U1 N1 C15 35.27(19) . . . . ? Se4 U1 N1 C15 -55.10(19) . . . . ? Se1 U1 N1 C15 -110.5(2) . . . . ? Se2 U1 N1 C15 5.0(3) . . . . ? O2 U1 N1 U1A 174.6(8) . . . . ? O1 U1 N1 U1A -97.1(8) . . . . ? O3 U1 N1 U1A 78.1(8) . . . . ? Se4 U1 N1 U1A -12.2(8) . . . . ? Se1 U1 N1 U1A -67.6(8) . . . . ? Se2 U1 N1 U1A 47.8(8) . . . . ? O3 U1A N1 C8 -80.4(3) . . . . ? O1 U1A N1 C8 89.0(3) . . . . ? O2 U1A N1 C8 8.9(3) . . . . ? Se1A U1A N1 C8 81.5(11) . . . . ? Se2A U1A N1 C8 174.9(5) . . . . ? U2A U1A N1 C8 160.6(3) . . . . ? O3 U1A N1 C1 154.8(2) . . . . ? O1 U1A N1 C1 -35.8(2) . . . . ? O2 U1A N1 C1 -115.8(2) . . . . ? Se1A U1A N1 C1 -43.3(11) . . . . ? Se2A U1A N1 C1 50.1(5) . . . . ? U2A U1A N1 C1 35.8(3) . . . . ? O3 U1A N1 C15 44.6(2) . . . . ? O1 U1A N1 C15 -146.0(2) . . . . ? O2 U1A N1 C15 133.9(2) . . . . ? Se1A U1A N1 C15 -153.5(11) . . . . ? Se2A U1A N1 C15 -60.1(5) . . . . ? U2A U1A N1 C15 -74.4(3) . . . . ? O3 U1A N1 U1 -94.1(8) . . . . ? O1 U1A N1 U1 75.3(8) . . . . ? O2 U1A N1 U1 -4.8(7) . . . . ? Se1A U1A N1 U1 67.8(12) . . . . ? Se2A U1A N1 U1 161.2(10) . . . . ? U2A U1A N1 U1 146.9(10) . . . . ? O5 U2 N2 C62 9.2(2) . . . . ? O6 U2 N2 C62 96.1(2) . . . . ? O4 U2 N2 C62 -89.4(2) . . . . ? Se1 U2 N2 C62 -179.9(2) . . . . ? C64 U2 N2 C62 -11.5(2) . . . . ? Se4 U2 N2 C62 123.0(2) . . . . ? Se3 U2 N2 C62 -118.7(2) . . . . ? O5 U2 N2 C55 133.5(2) . . . . ? O6 U2 N2 C55 -139.7(2) . . . . ? O4 U2 N2 C55 34.89(19) . . . . ? Se1 U2 N2 C55 -55.64(19) . . . . ? C64 U2 N2 C55 112.7(2) . . . . ? Se4 U2 N2 C55 -112.7(2) . . . . ? Se3 U2 N2 C55 5.6(3) . . . . ? O5 U2 N2 C69 -112.8(2) . . . . ? O6 U2 N2 C69 -26.0(2) . . . . ? O4 U2 N2 C69 148.6(2) . . . . ? Se1 U2 N2 C69 58.0(2) . . . . ? C64 U2 N2 C69 -133.6(2) . . . . ? Se4 U2 N2 C69 0.9(4) . . . . ? Se3 U2 N2 C69 119.24(19) . . . . ? O5 U2 N2 U2A -178.7(9) . . . . ? O6 U2 N2 U2A -91.9(9) . . . . ? O4 U2 N2 U2A 82.7(9) . . . . ? Se1 U2 N2 U2A -7.9(9) . . . . ? C64 U2 N2 U2A 160.5(9) . . . . ? Se4 U2 N2 U2A -65.0(9) . . . . ? Se3 U2 N2 U2A 53.4(9) . . . . ? O4 U2A N2 C62 -80.5(3) . . . . ? O6 U2A N2 C62 88.3(3) . . . . ? O5 U2A N2 C62 9.7(3) . . . . ? Se1A U2A N2 C62 175.3(5) . . . . ? Se2A U2A N2 C62 70.6(12) . . . . ? U1A U2A N2 C62 161.6(3) . . . . ? O4 U2A N2 C55 44.9(2) . . . . ? O6 U2A N2 C55 -146.3(2) . . . . ? O5 U2A N2 C55 135.2(2) . . . . ? Se1A U2A N2 C55 -59.2(5) . . . . ? Se2A U2A N2 C55 -163.9(11) . . . . ? U1A U2A N2 C55 -72.9(4) . . . . ? O4 U2A N2 C69 154.5(2) . . . . ? O6 U2A N2 C69 -36.7(2) . . . . ? O5 U2A N2 C69 -115.3(2) . . . . ? Se1A U2A N2 C69 50.3(5) . . . . ? Se2A U2A N2 C69 -54.4(12) . . . . ? U1A U2A N2 C69 36.6(4) . . . . ? O4 U2A N2 U2 -89.1(9) . . . . ? O6 U2A N2 U2 79.7(9) . . . . ? O5 U2A N2 U2 1.1(8) . . . . ? Se1A U2A N2 U2 166.7(11) . . . . ? Se2A U2A N2 U2 62.1(13) . . . . ? U1A U2A N2 U2 153.1(11) . . . . ? O2 U1 O1 C3 50.8(3) . . . . ? O3 U1 O1 C3 -38.9(4) . . . . ? N1 U1 O1 C3 -28.8(3) . . . . ? Se4 U1 O1 C3 -119.2(3) . . . . ? Se1 U1 O1 C3 161.0(3) . . . . ? Se2 U1 O1 C3 173.4(3) . . . . ? O2 U1 O1 U1A -159.4(7) . . . . ? O3 U1 O1 U1A 110.9(7) . . . . ? N1 U1 O1 U1A 121.0(7) . . . . ? Se4 U1 O1 U1A 30.6(7) . . . . ? Se1 U1 O1 U1A -49.2(7) . . . . ? Se2 U1 O1 U1A -36.8(7) . . . . ? O3 U1A O1 C3 0.3(7) . . . . ? O2 U1A O1 C3 57.1(5) . . . . ? N1 U1A O1 C3 -14.3(5) . . . . ? Se1A U1A O1 C3 162.3(6) . . . . ? Se2A U1A O1 C3 -105.0(6) . . . . ? U2A U1A O1 C3 -153.1(4) . . . . ? O3 U1A O1 U1 -39.1(5) . . . . ? O2 U1A O1 U1 17.7(6) . . . . ? N1 U1A O1 U1 -53.7(6) . . . . ? Se1A U1A O1 U1 122.9(9) . . . . ? Se2A U1A O1 U1 -144.4(9) . . . . ? U2A U1A O1 U1 167.5(8) . . . . ? O1 U1 O2 C10 -136.6(3) . . . . ? O3 U1 O2 C10 15.6(3) . . . . ? N1 U1 O2 C10 -58.5(3) . . . . ? Se4 U1 O2 C10 -88.9(4) . . . . ? Se1 U1 O2 C10 140.4(2) . . . . ? Se2 U1 O2 C10 93.0(2) . . . . ? O1 U1 O2 U1A 114.1(17) . . . . ? O3 U1 O2 U1A -93.7(17) . . . . ? N1 U1 O2 U1A -167.8(17) . . . . ? Se4 U1 O2 U1A 161.8(18) . . . . ? Se1 U1 O2 U1A 31.1(17) . . . . ? Se2 U1 O2 U1A -16.3(17) . . . . ? O3 U1A O2 C10 8.9(3) . . . . ? O1 U1A O2 C10 -136.1(3) . . . . ? N1 U1A O2 C10 -61.6(3) . . . . ? Se1A U1A O2 C10 144.3(5) . . . . ? Se2A U1A O2 C10 -93.7(11) . . . . ? U2A U1A O2 C10 155.8(3) . . . . ? O3 U1A O2 U1 82.3(17) . . . . ? O1 U1A O2 U1 -62.7(17) . . . . ? N1 U1A O2 U1 11.7(17) . . . . ? Se1A U1A O2 U1 -142.3(19) . . . . ? Se2A U1A O2 U1 -20.4(17) . . . . ? U2A U1A O2 U1 -131(2) . . . . ? O2 U1 O3 C17 -77.9(4) . . . . ? O1 U1 O3 C17 10.1(5) . . . . ? N1 U1 O3 C17 -0.1(4) . . . . ? Se4 U1 O3 C17 89.1(4) . . . . ? Se1 U1 O3 C17 166.8(4) . . . . ? Se2 U1 O3 C17 164.2(4) . . . . ? O2 U1 O3 U1A 157.9(7) . . . . ? O1 U1 O3 U1A -114.2(7) . . . . ? N1 U1 O3 U1A -124.3(7) . . . . ? Se4 U1 O3 U1A -35.2(7) . . . . ? Se1 U1 O3 U1A 42.6(7) . . . . ? Se2 U1 O3 U1A 39.9(7) . . . . ? O1 U1A O3 C17 -40.4(8) . . . . ? O2 U1A O3 C17 -94.6(6) . . . . ? N1 U1A O3 C17 -25.6(6) . . . . ? Se1A U1A O3 C17 165.9(8) . . . . ? Se2A U1A O3 C17 58.2(8) . . . . ? U2A U1A O3 C17 106.5(6) . . . . ? O1 U1A O3 U1 35.9(4) . . . . ? O2 U1A O3 U1 -18.4(6) . . . . ? N1 U1A O3 U1 50.6(6) . . . . ? Se1A U1A O3 U1 -117.9(11) . . . . ? Se2A U1A O3 U1 134.4(9) . . . . ? U2A U1A O3 U1 -177.2(9) . . . . ? O5 U2 O4 C57 -75.5(4) . . . . ? O6 U2 O4 C57 12.3(5) . . . . ? N2 U2 O4 C57 0.7(4) . . . . ? Se1 U2 O4 C57 90.7(4) . . . . ? C64 U2 O4 C57 -71.0(4) . . . . ? Se4 U2 O4 C57 168.7(4) . . . . ? Se3 U2 O4 C57 165.6(4) . . . . ? O5 U2 O4 U2A 168.6(8) . . . . ? O6 U2 O4 U2A -103.5(8) . . . . ? N2 U2 O4 U2A -115.1(8) . . . . ? Se1 U2 O4 U2A -25.1(8) . . . . ? C64 U2 O4 U2A 173.2(8) . . . . ? Se4 U2 O4 U2A 52.9(8) . . . . ? Se3 U2 O4 U2A 49.8(8) . . . . ? O6 U2A O4 C57 -41.1(8) . . . . ? O5 U2A O4 C57 -93.0(5) . . . . ? Se1A U2A O4 C57 62.6(7) . . . . ? N2 U2A O4 C57 -24.3(5) . . . . ? Se2A U2A O4 C57 173.1(6) . . . . ? U1A U2A O4 C57 111.3(5) . . . . ? O6 U2A O4 U2 42.4(5) . . . . ? O5 U2A O4 U2 -9.5(7) . . . . ? Se1A U2A O4 U2 146.1(10) . . . . ? N2 U2A O4 U2 59.2(7) . . . . ? Se2A U2A O4 U2 -103.4(10) . . . . ? U1A U2A O4 U2 -165.2(10) . . . . ? O6 U2 O5 C64 -140.6(2) . . . . ? O4 U2 O5 C64 11.8(2) . . . . ? N2 U2 O5 C64 -62.0(2) . . . . ? Se1 U2 O5 C64 -100.3(3) . . . . ? Se4 U2 O5 C64 136.9(2) . . . . ? Se3 U2 O5 C64 90.0(2) . . . . ? O6 U2 O5 U2A 96(4) . . . . ? O4 U2 O5 U2A -112(4) . . . . ? N2 U2 O5 U2A 174(4) . . . . ? Se1 U2 O5 U2A 136(4) . . . . ? C64 U2 O5 U2A -124(4) . . . . ? Se4 U2 O5 U2A 13(4) . . . . ? Se3 U2 O5 U2A -34(4) . . . . ? O4 U2A O5 C64 8.5(3) . . . . ? O6 U2A O5 C64 -139.9(3) . . . . ? Se1A U2A O5 C64 -99.2(13) . . . . ? N2 U2A O5 C64 -63.0(3) . . . . ? Se2A U2A O5 C64 140.7(5) . . . . ? U1A U2A O5 C64 150.7(4) . . . . ? O4 U2A O5 U2 66(4) . . . . ? O6 U2A O5 U2 -82(4) . . . . ? Se1A U2A O5 U2 -42(4) . . . . ? N2 U2A O5 U2 -5(4) . . . . ? Se2A U2A O5 U2 -162(4) . . . . ? U1A U2A O5 U2 -152(4) . . . . ? O5 U2 O6 C71 50.2(3) . . . . ? O4 U2 O6 C71 -40.3(4) . . . . ? N2 U2 O6 C71 -28.8(3) . . . . ? Se1 U2 O6 C71 -120.2(3) . . . . ? C64 U2 O6 C71 36.2(3) . . . . ? Se4 U2 O6 C71 159.9(3) . . . . ? Se3 U2 O6 C71 172.9(3) . . . . ? O5 U2 O6 U2A -167.7(8) . . . . ? O4 U2 O6 U2A 101.8(8) . . . . ? N2 U2 O6 U2A 113.3(8) . . . . ? Se1 U2 O6 U2A 21.9(8) . . . . ? C64 U2 O6 U2A 178.3(8) . . . . ? Se4 U2 O6 U2A -58.0(8) . . . . ? Se3 U2 O6 U2A -45.0(8) . . . . ? O4 U2A O6 C71 4.6(8) . . . . ? O5 U2A O6 C71 59.3(5) . . . . ? Se1A U2A O6 C71 -104.7(6) . . . . ? N2 U2A O6 C71 -12.0(5) . . . . ? Se2A U2A O6 C71 159.9(6) . . . . ? U1A U2A O6 C71 -152.5(4) . . . . ? O4 U2A O6 U2 -44.1(6) . . . . ? O5 U2A O6 U2 10.6(7) . . . . ? Se1A U2A O6 U2 -153.5(10) . . . . ? N2 U2A O6 U2 -60.8(8) . . . . ? Se2A U2A O6 U2 111.2(9) . . . . ? U1A U2A O6 U2 158.8(9) . . . . ? C8 N1 C1 C2 -56.5(4) . . . . ? C15 N1 C1 C2 -175.7(3) . . . . ? U1 N1 C1 C2 66.9(3) . . . . ? U1A N1 C1 C2 74.7(3) . . . . ? N1 C1 C2 C7 121.5(3) . . . . ? N1 C1 C2 C3 -60.4(4) . . . . ? U1 O1 C3 C2 46.0(4) . . . . ? U1A O1 C3 C2 34.8(6) . . . . ? U1 O1 C3 C4 -133.8(3) . . . . ? U1A O1 C3 C4 -145.0(4) . . . . ? C7 C2 C3 O1 179.9(3) . . . . ? C1 C2 C3 O1 1.9(4) . . . . ? C7 C2 C3 C4 -0.2(5) . . . . ? C1 C2 C3 C4 -178.3(3) . . . . ? O1 C3 C4 C5 -179.3(3) . . . . ? C2 C3 C4 C5 0.9(5) . . . . ? O1 C3 C4 C22 2.7(5) . . . . ? C2 C3 C4 C22 -177.2(3) . . . . ? C3 C4 C5 C6 -1.1(5) . . . . ? C22 C4 C5 C6 177.0(3) . . . . ? C4 C5 C6 C7 0.5(6) . . . . ? C4 C5 C6 C32 -177.1(4) . . . . ? C5 C6 C7 C2 0.2(5) . . . . ? C32 C6 C7 C2 177.8(4) . . . . ? C3 C2 C7 C6 -0.4(5) . . . . ? C1 C2 C7 C6 177.7(3) . . . . ? C1 N1 C8 C9 162.1(3) . . . . ? C15 N1 C8 C9 -82.7(3) . . . . ? U1 N1 C8 C9 40.9(3) . . . . ? U1A N1 C8 C9 38.8(4) . . . . ? N1 C8 C9 C14 122.4(4) . . . . ? N1 C8 C9 C10 -66.0(4) . . . . ? U1 O2 C10 C11 -122.5(3) . . . . ? U1A O2 C10 C11 -118.0(3) . . . . ? U1 O2 C10 C9 57.1(4) . . . . ? U1A O2 C10 C9 61.7(4) . . . . ? C14 C9 C10 O2 -173.0(3) . . . . ? C8 C9 C10 O2 15.4(5) . . . . ? C14 C9 C10 C11 6.7(6) . . . . ? C8 C9 C10 C11 -165.0(3) . . . . ? O2 C10 C11 C12 174.4(3) . . . . ? C9 C10 C11 C12 -5.2(5) . . . . ? O2 C10 C11 C33 -5.9(5) . . . . ? C9 C10 C11 C33 174.5(3) . . . . ? C10 C11 C12 C13 0.0(5) . . . . ? C33 C11 C12 C13 -179.7(3) . . . . ? C11 C12 C13 C14 3.8(6) . . . . ? C11 C12 C13 C43 -177.1(4) . . . . ? C10 C9 C14 C13 -2.7(6) . . . . ? C8 C9 C14 C13 168.9(4) . . . . ? C12 C13 C14 C9 -2.3(6) . . . . ? C43 C13 C14 C9 178.5(4) . . . . ? C8 N1 C15 C16 57.1(4) . . . . ? C1 N1 C15 C16 175.1(3) . . . . ? U1 N1 C15 C16 -68.0(3) . . . . ? U1A N1 C15 C16 -73.5(3) . . . . ? N1 C15 C16 C21 -131.5(4) . . . . ? N1 C15 C16 C17 55.6(5) . . . . ? U1 O3 C17 C16 -14.0(6) . . . . ? U1A O3 C17 C16 9.2(7) . . . . ? U1 O3 C17 C18 166.1(3) . . . . ? U1A O3 C17 C18 -170.7(4) . . . . ? C21 C16 C17 O3 177.8(3) . . . . ? C15 C16 C17 O3 -9.3(5) . . . . ? C21 C16 C17 C18 -2.3(6) . . . . ? C15 C16 C17 C18 170.6(3) . . . . ? O3 C17 C18 C19 -178.5(3) . . . . ? C16 C17 C18 C19 1.6(6) . . . . ? O3 C17 C18 C44 -1.2(6) . . . . ? C16 C17 C18 C44 178.9(3) . . . . ? C17 C18 C19 C20 -0.4(6) . . . . ? C44 C18 C19 C20 -177.7(4) . . . . ? C18 C19 C20 C21 -0.4(7) . . . . ? C18 C19 C20 C54 -178.9(5) . . . . ? C19 C20 C21 C16 -0.2(7) . . . . ? C54 C20 C21 C16 178.3(4) . . . . ? C17 C16 C21 C20 1.5(6) . . . . ? C15 C16 C21 C20 -171.5(4) . . . . ? C5 C4 C22 C30 3.2(4) . . . . ? C3 C4 C22 C30 -178.8(3) . . . . ? C5 C4 C22 C26 -115.1(4) . . . . ? C3 C4 C22 C26 62.8(4) . . . . ? C5 C4 C22 C27 123.5(3) . . . . ? C3 C4 C22 C27 -58.5(4) . . . . ? C31 C23 C26 C22 59.2(4) . . . . ? C28 C23 C26 C22 -60.1(4) . . . . ? C4 C22 C26 C23 179.3(3) . . . . ? C30 C22 C26 C23 58.2(4) . . . . ? C27 C22 C26 C23 -57.6(4) . . . . ? C31 C25 C27 C22 -58.7(4) . . . . ? C29 C25 C27 C22 61.6(4) . . . . ? C4 C22 C27 C25 179.4(3) . . . . ? C30 C22 C27 C25 -58.3(4) . . . . ? C26 C22 C27 C25 57.0(3) . . . . ? C29 C24 C28 C23 60.8(4) . . . . ? C30 C24 C28 C23 -59.9(4) . . . . ? C31 C23 C28 C24 -60.1(4) . . . . ? C26 C23 C28 C24 59.7(4) . . . . ? C28 C24 C29 C25 -60.5(4) . . . . ? C30 C24 C29 C25 59.9(4) . . . . ? C31 C25 C29 C24 59.8(4) . . . . ? C27 C25 C29 C24 -61.3(4) . . . . ? C28 C24 C30 C22 61.7(4) . . . . ? C29 C24 C30 C22 -59.2(4) . . . . ? C4 C22 C30 C24 179.9(3) . . . . ? C26 C22 C30 C24 -59.4(4) . . . . ? C27 C22 C30 C24 57.3(4) . . . . ? C29 C25 C31 C23 -60.7(4) . . . . ? C27 C25 C31 C23 59.6(4) . . . . ? C26 C23 C31 C25 -59.5(4) . . . . ? C28 C23 C31 C25 60.5(4) . . . . ? C12 C11 C33 C37 6.7(5) . . . . ? C10 C11 C33 C37 -173.0(3) . . . . ? C12 C11 C33 C38 -112.6(4) . . . . ? C10 C11 C33 C38 67.7(4) . . . . ? C12 C11 C33 C41 125.9(3) . . . . ? C10 C11 C33 C41 -53.7(4) . . . . ? C42 C34 C37 C33 60.4(4) . . . . ? C39 C34 C37 C33 -59.9(4) . . . . ? C11 C33 C37 C34 -179.9(3) . . . . ? C38 C33 C37 C34 -58.4(4) . . . . ? C41 C33 C37 C34 58.6(4) . . . . ? C42 C36 C38 C33 -60.4(4) . . . . ? C40 C36 C38 C33 59.9(4) . . . . ? C11 C33 C38 C36 -179.9(3) . . . . ? C37 C33 C38 C36 58.5(3) . . . . ? C41 C33 C38 C36 -57.3(4) . . . . ? C42 C34 C39 C35 -61.2(4) . . . . ? C37 C34 C39 C35 59.1(4) . . . . ? C40 C35 C39 C34 60.6(4) . . . . ? C41 C35 C39 C34 -60.0(4) . . . . ? C41 C35 C40 C36 60.5(4) . . . . ? C39 C35 C40 C36 -59.7(4) . . . . ? C42 C36 C40 C35 59.4(4) . . . . ? C38 C36 C40 C35 -60.7(4) . . . . ? C40 C35 C41 C33 -58.7(4) . . . . ? C39 C35 C41 C33 61.4(4) . . . . ? C11 C33 C41 C35 178.9(3) . . . . ? C37 C33 C41 C35 -59.5(3) . . . . ? C38 C33 C41 C35 56.4(4) . . . . ? C39 C34 C42 C36 60.7(4) . . . . ? C37 C34 C42 C36 -59.8(4) . . . . ? C40 C36 C42 C34 -59.8(4) . . . . ? C38 C36 C42 C34 60.0(4) . . . . ? C19 C18 C44 C49 108.1(4) . . . . ? C17 C18 C44 C49 -69.1(4) . . . . ? C19 C18 C44 C48 -131.2(4) . . . . ? C17 C18 C44 C48 51.6(5) . . . . ? C19 C18 C44 C52 -11.2(5) . . . . ? C17 C18 C44 C52 171.6(4) . . . . ? C50 C45 C48 C44 -62.0(4) . . . . ? C53 C45 C48 C44 57.1(4) . . . . ? C18 C44 C48 C45 -176.5(3) . . . . ? C49 C44 C48 C45 -55.6(4) . . . . ? C52 C44 C48 C45 60.1(4) . . . . ? C18 C44 C49 C47 179.2(3) . . . . ? C48 C44 C49 C47 57.2(4) . . . . ? C52 C44 C49 C47 -58.1(4) . . . . ? C53 C47 C49 C44 -60.3(4) . . . . ? C51 C47 C49 C44 59.4(4) . . . . ? C51 C46 C50 C45 61.4(4) . . . . ? C52 C46 C50 C45 -58.6(4) . . . . ? C48 C45 C50 C46 59.3(4) . . . . ? C53 C45 C50 C46 -60.3(4) . . . . ? C50 C46 C51 C47 -61.0(4) . . . . ? C52 C46 C51 C47 60.4(4) . . . . ? C53 C47 C51 C46 59.9(4) . . . . ? C49 C47 C51 C46 -59.5(4) . . . . ? C50 C46 C52 C44 58.8(5) . . . . ? C51 C46 C52 C44 -61.6(4) . . . . ? C18 C44 C52 C46 -179.9(3) . . . . ? C49 C44 C52 C46 59.5(4) . . . . ? C48 C44 C52 C46 -57.4(4) . . . . ? C51 C47 C53 C45 -59.4(4) . . . . ? C49 C47 C53 C45 60.6(4) . . . . ? C48 C45 C53 C47 -59.4(4) . . . . ? C50 C45 C53 C47 59.5(4) . . . . ? C62 N2 C55 C56 57.0(4) . . . . ? C69 N2 C55 C56 175.7(3) . . . . ? U2 N2 C55 C56 -68.2(3) . . . . ? U2A N2 C55 C56 -74.6(3) . . . . ? N2 C55 C56 C61 -131.4(4) . . . . ? N2 C55 C56 C57 55.8(5) . . . . ? U2 O4 C57 C56 -15.2(6) . . . . ? U2A O4 C57 C56 7.2(7) . . . . ? U2 O4 C57 C58 164.7(3) . . . . ? U2A O4 C57 C58 -172.9(4) . . . . ? C61 C56 C57 O4 178.7(3) . . . . ? C55 C56 C57 O4 -8.7(5) . . . . ? C61 C56 C57 C58 -1.1(5) . . . . ? C55 C56 C57 C58 171.5(3) . . . . ? O4 C57 C58 C59 -179.3(3) . . . . ? C56 C57 C58 C59 0.5(5) . . . . ? O4 C57 C58 C76 -0.4(6) . . . . ? C56 C57 C58 C76 179.5(3) . . . . ? C57 C58 C59 C60 0.4(6) . . . . ? C76 C58 C59 C60 -178.6(4) . . . . ? C58 C59 C60 C61 -0.6(7) . . . . ? C58 C59 C60 C86 -179.0(5) . . . . ? C57 C56 C61 C60 0.9(6) . . . . ? C55 C56 C61 C60 -171.9(4) . . . . ? C59 C60 C61 C56 -0.1(6) . . . . ? C86 C60 C61 C56 178.3(4) . . . . ? C55 N2 C62 C63 -83.6(3) . . . . ? C69 N2 C62 C63 160.9(3) . . . . ? U2 N2 C62 C63 39.6(4) . . . . ? U2A N2 C62 C63 38.3(4) . . . . ? N2 C62 C63 C68 122.8(4) . . . . ? N2 C62 C63 C64 -63.7(4) . . . . ? U2 O5 C64 C65 -116.3(3) . . . . ? U2A O5 C64 C65 -114.2(3) . . . . ? U2 O5 C64 C63 62.8(4) . . . . ? U2A O5 C64 C63 64.9(4) . . . . ? U2A O5 C64 U2 2.13(17) . . . . ? C68 C63 C64 O5 -175.2(3) . . . . ? C62 C63 C64 O5 11.3(5) . . . . ? C68 C63 C64 C65 3.9(5) . . . . ? C62 C63 C64 C65 -169.7(3) . . . . ? C68 C63 C64 U2 -143.8(3) . . . . ? C62 C63 C64 U2 42.7(3) . . . . ? O6 U2 C64 O5 40.1(2) . . . . ? O4 U2 C64 O5 -167.8(3) . . . . ? N2 U2 C64 O5 112.0(3) . . . . ? Se1 U2 C64 O5 141.7(2) . . . . ? Se4 U2 C64 O5 -51.3(3) . . . . ? Se3 U2 C64 O5 -101.9(2) . . . . ? O5 U2 C64 C65 89.4(4) . . . . ? O6 U2 C64 C65 129.5(3) . . . . ? O4 U2 C64 C65 -78.4(3) . . . . ? N2 U2 C64 C65 -158.6(3) . . . . ? Se1 U2 C64 C65 -128.9(3) . . . . ? Se4 U2 C64 C65 38.1(3) . . . . ? Se3 U2 C64 C65 -12.5(3) . . . . ? O5 U2 C64 C63 -127.0(4) . . . . ? O6 U2 C64 C63 -86.9(2) . . . . ? O4 U2 C64 C63 65.2(2) . . . . ? N2 U2 C64 C63 -15.0(2) . . . . ? Se1 U2 C64 C63 14.7(3) . . . . ? Se4 U2 C64 C63 -178.30(18) . . . . ? Se3 U2 C64 C63 131.11(19) . . . . ? O5 C64 C65 C66 175.3(3) . . . . ? C63 C64 C65 C66 -3.7(5) . . . . ? U2 C64 C65 C66 132.6(3) . . . . ? O5 C64 C65 C87 -6.9(5) . . . . ? C63 C64 C65 C87 174.1(3) . . . . ? U2 C64 C65 C87 -49.6(4) . . . . ? C64 C65 C66 C67 0.5(6) . . . . ? C87 C65 C66 C67 -177.2(4) . . . . ? C65 C66 C67 C68 2.5(6) . . . . ? C65 C66 C67 C97 -179.2(4) . . . . ? C64 C63 C68 C67 -0.8(6) . . . . ? C62 C63 C68 C67 172.7(4) . . . . ? C66 C67 C68 C63 -2.2(6) . . . . ? C97 C67 C68 C63 179.4(4) . . . . ? C62 N2 C69 C70 -56.4(4) . . . . ? C55 N2 C69 C70 -176.0(3) . . . . ? U2 N2 C69 C70 67.4(3) . . . . ? U2A N2 C69 C70 75.4(3) . . . . ? N2 C69 C70 C75 121.7(3) . . . . ? N2 C69 C70 C71 -61.3(4) . . . . ? U2 O6 C71 C70 45.9(4) . . . . ? U2A O6 C71 C70 32.5(6) . . . . ? U2 O6 C71 C72 -133.5(3) . . . . ? U2A O6 C71 C72 -146.9(4) . . . . ? C75 C70 C71 O6 179.3(3) . . . . ? C69 C70 C71 O6 2.4(4) . . . . ? C75 C70 C71 C72 -1.2(5) . . . . ? C69 C70 C71 C72 -178.2(3) . . . . ? O6 C71 C72 C73 -179.2(3) . . . . ? C70 C71 C72 C73 1.4(5) . . . . ? O6 C71 C72 C98 3.1(5) . . . . ? C70 C71 C72 C98 -176.3(3) . . . . ? C71 C72 C73 C74 -0.9(5) . . . . ? C98 C72 C73 C74 176.8(3) . . . . ? C72 C73 C74 C75 0.3(6) . . . . ? C72 C73 C74 C108 -176.5(4) . . . . ? C73 C74 C75 C70 0.0(6) . . . . ? C108 C74 C75 C70 176.7(4) . . . . ? C71 C70 C75 C74 0.5(5) . . . . ? C69 C70 C75 C74 177.5(3) . . . . ? C59 C58 C76 C81 112.4(4) . . . . ? C57 C58 C76 C81 -66.5(4) . . . . ? C59 C58 C76 C80 -6.7(5) . . . . ? C57 C58 C76 C80 174.4(4) . . . . ? C59 C58 C76 C84 -127.1(4) . . . . ? C57 C58 C76 C84 54.0(5) . . . . ? C85 C77 C80 C76 -60.5(4) . . . . ? C82 C77 C80 C76 59.7(4) . . . . ? C81 C76 C80 C77 59.0(4) . . . . ? C58 C76 C80 C77 179.2(3) . . . . ? C84 C76 C80 C77 -58.2(4) . . . . ? C58 C76 C81 C79 179.2(3) . . . . ? C80 C76 C81 C79 -58.6(4) . . . . ? C84 C76 C81 C79 57.3(4) . . . . ? C83 C79 C81 C76 -59.5(4) . . . . ? C85 C79 C81 C76 60.0(4) . . . . ? C85 C77 C82 C78 60.7(4) . . . . ? C80 C77 C82 C78 -59.5(4) . . . . ? C83 C78 C82 C77 -59.8(4) . . . . ? C84 C78 C82 C77 60.3(4) . . . . ? C85 C79 C83 C78 -59.9(4) . . . . ? C81 C79 C83 C78 59.8(4) . . . . ? C84 C78 C83 C79 -59.6(4) . . . . ? C82 C78 C83 C79 60.0(4) . . . . ? C83 C78 C84 C76 58.0(4) . . . . ? C82 C78 C84 C76 -61.6(4) . . . . ? C81 C76 C84 C78 -56.6(4) . . . . ? C58 C76 C84 C78 -177.2(3) . . . . ? C80 C76 C84 C78 59.4(4) . . . . ? C82 C77 C85 C79 -61.0(4) . . . . ? C80 C77 C85 C79 59.5(4) . . . . ? C83 C79 C85 C77 60.2(4) . . . . ? C81 C79 C85 C77 -59.3(4) . . . . ? C66 C65 C87 C91 -117.1(4) . . . . ? C64 C65 C87 C91 65.3(4) . . . . ? C66 C65 C87 C95 121.6(4) . . . . ? C64 C65 C87 C95 -56.0(4) . . . . ? C66 C65 C87 C92 4.1(5) . . . . ? C64 C65 C87 C92 -173.4(4) . . . . ? C65 C87 C91 C88 -179.2(3) . . . . ? C95 C87 C91 C88 -56.9(4) . . . . ? C92 C87 C91 C88 58.3(4) . . . . ? C93 C88 C91 C87 59.7(5) . . . . ? C96 C88 C91 C87 -59.4(5) . . . . ? C65 C87 C92 C90 177.8(4) . . . . ? C91 C87 C92 C90 -58.8(5) . . . . ? C95 C87 C92 C90 57.9(5) . . . . ? C94 C90 C92 C87 -60.2(6) . . . . ? C96 C90 C92 C87 61.2(5) . . . . ? C94 C89 C93 C88 -59.7(4) . . . . ? C95 C89 C93 C88 60.2(4) . . . . ? C91 C88 C93 C89 -60.6(5) . . . . ? C96 C88 C93 C89 58.1(4) . . . . ? C96 C90 C94 C89 -60.5(5) . . . . ? C92 C90 C94 C89 59.8(5) . . . . ? C93 C89 C94 C90 60.2(5) . . . . ? C95 C89 C94 C90 -60.1(5) . . . . ? C93 C89 C95 C87 -58.7(4) . . . . ? C94 C89 C95 C87 62.1(4) . . . . ? C65 C87 C95 C89 179.9(3) . . . . ? C91 C87 C95 C89 56.5(4) . . . . ? C92 C87 C95 C89 -60.0(4) . . . . ? C94 C90 C96 C88 60.0(5) . . . . ? C92 C90 C96 C88 -61.6(5) . . . . ? C93 C88 C96 C90 -58.2(5) . . . . ? C91 C88 C96 C90 60.8(5) . . . . ? C73 C72 C98 C102 127.5(3) . . . . ? C71 C72 C98 C102 -54.9(4) . . . . ? C73 C72 C98 C103 -111.1(3) . . . . ? C71 C72 C98 C103 66.5(4) . . . . ? C73 C72 C98 C106 7.3(4) . . . . ? C71 C72 C98 C106 -175.1(3) . . . . ? C104 C99 C102 C98 61.7(4) . . . . ? C107 C99 C102 C98 -58.1(4) . . . . ? C72 C98 C102 C99 178.3(3) . . . . ? C103 C98 C102 C99 56.6(4) . . . . ? C106 C98 C102 C99 -59.0(4) . . . . ? C107 C101 C103 C98 60.2(4) . . . . ? C105 C101 C103 C98 -59.7(4) . . . . ? C72 C98 C103 C101 178.8(3) . . . . ? C102 C98 C103 C101 -58.0(4) . . . . ? C106 C98 C103 C101 57.6(4) . . . . ? C105 C100 C104 C99 -61.2(4) . . . . ? C106 C100 C104 C99 59.1(4) . . . . ? C107 C99 C104 C100 60.2(4) . . . . ? C102 C99 C104 C100 -60.2(4) . . . . ? C104 C100 C105 C101 61.1(4) . . . . ? C106 C100 C105 C101 -60.0(4) . . . . ? C107 C101 C105 C100 -60.2(4) . . . . ? C103 C101 C105 C100 59.7(4) . . . . ? C105 C100 C106 C98 61.5(4) . . . . ? C104 C100 C106 C98 -59.2(4) . . . . ? C72 C98 C106 C100 -179.1(3) . . . . ? C102 C98 C106 C100 57.7(4) . . . . ? C103 C98 C106 C100 -59.1(4) . . . . ? C105 C101 C107 C99 60.2(4) . . . . ? C103 C101 C107 C99 -60.5(4) . . . . ? C104 C99 C107 C101 -60.2(4) . . . . ? C102 C99 C107 C101 59.7(4) . . . . ? C206 C201 C202 C203 6.8(17) . . . . ? C201 C202 C203 C204 -3.9(14) . . . . ? C202 C203 C204 C205 -0.4(13) . . . . ? C203 C204 C205 C206 1.9(14) . . . . ? C204 C205 C206 C201 1.0(16) . . . . ? C204 C205 C206 C207 179.6(10) . . . . ? C202 C201 C206 C205 -5.3(18) . . . . ? C202 C201 C206 C207 176.0(11) . . . . ? C216 C211 C212 C213 0.0 . . . . ? C211 C212 C213 C214 0.0 . . . . ? C212 C213 C214 C215 0.0 . . . . ? C213 C214 C215 C216 0.0 . . . . ? C214 C215 C216 C211 0.0 . . . . ? C214 C215 C216 C217 173(2) . . . . ? C212 C211 C216 C215 0.0 . . . . ? C212 C211 C216 C217 -174.8(15) . . . . ? C306 C301 C302 C303 0.0 . . . . ? C301 C302 C303 C304 0.0 . . . . ? C302 C303 C304 C305 0.0 . . . . ? C303 C304 C305 C306 0.0 . . . . ? C304 C305 C306 C301 0.0 . . . . ? C304 C305 C306 C307 176.9(7) . . . . ? C302 C301 C306 C305 0.0 . . . . ? C302 C301 C306 C307 -176.7(7) . . . . ? C401 C402 C403 C403 -179.2(10) . . . 2_766 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.812 _refine_diff_density_min -0.888 _refine_diff_density_rms 0.108 _iucr_refine_instructions_details ; TITL SF1217 in P-1,FRANKE/MEYER,[mu-Se4{U(Ad_ArO)3N)}2]*2C7H7*0.25C6H14 CELL 0.71073 11.2872 16.8161 28.9431 85.729 87.925 89.368 ZERR 2.00 0.0008 0.0012 0.0020 0.002 0.002 0.002 LATT 1 SFAC C H N O Se U UNIT 247 303 4 12 7.72 4 SHEL 7.0 0.76 L.S. 24 ACTA TEMP -153.000 SIZE 0.18 0.16 0.11 EQIV $1 -x+2, -y+1, -z+1 EQIV $2 -x+2, -y+1, -z DFIX 1.54 0.02 C401 C402 C402 C403 C403 C403_$1 DFIX 2.25 0.02 C403 C402_$1 C402 C403_$1 FREE C211 C213_$2 FREE C212 C214_$2 FREE C212 C213_$2 FREE C213 C213_$2 FREE C213 C212_$2 FREE C213 C214_$2 FREE C213 C211_$2 FREE C213 C215_$2 FREE C214 C212_$2 FREE C214 C213_$2 FREE C215 C213_$2 FLAT C211 C215 C216 C217 BOND .5 $H HTAB CONF WPDB -1 LIST 4 ISOR 0.01 0.02 SE1A SE2A SIMU 0.01 0.02 SE1A SE2A SIMU 0.01 0.02 C201 > C207 SIMU 0.01 0.02 C301 > C307 SIMU 0.01 0.02 C211 > C217 ISOR 0.01 0.02 C201 > C207 ISOR 0.01 0.02 C301 > C307 ISOR 0.01 0.02 C211 > C217 SIMU 0.005 0.01 C401 > C403 ISOR 0.005 0.01 C401 > C403 MPLA 3 O1 O2 O3 U1 N1 MPLA 3 O4 O5 O6 U2 N2 FMAP 2 PLAN 20 WGHT 0.036700 11.961400 FVAR 0.04603 0.69098 0.86163 0.93108 PART 1 U1 6 0.558112 0.137953 0.232539 41.00000 0.01274 0.02020 = 0.01287 0.00150 0.00013 -0.00017 U2 6 0.310041 0.307566 0.316380 41.00000 0.01307 0.01609 = 0.01661 0.00186 -0.00039 -0.00013 PART 2 U1A 6 0.541434 0.161546 0.236687 -41.00000 0.01833 0.01615 = 0.02179 -0.00017 0.00689 0.00328 U2A 6 0.321932 0.294141 0.304369 -41.00000 0.01978 0.02615 = 0.01832 -0.00192 0.00047 0.00265 PART 1 SE1 5 0.293721 0.177052 0.248901 41.00000 0.01458 0.02031 = 0.02216 -0.00313 -0.00259 0.00068 SE2 5 0.380210 0.267669 0.193975 41.00000 0.02134 0.02482 = 0.01808 0.00056 -0.00423 0.00289 SE3 5 0.498884 0.354078 0.237682 41.00000 0.01862 0.02008 = 0.02018 0.00007 0.00313 -0.00314 SE4 5 0.574611 0.272189 0.297347 41.00000 0.01523 0.02268 = 0.01831 -0.00281 -0.00067 -0.00065 PART 2 SE1A 5 0.286796 0.163713 0.253446 -41.00000 0.04769 0.08314 = 0.06103 0.01171 -0.00846 0.00930 SE2A 5 0.579322 0.270073 0.309892 -41.00000 0.02209 0.02453 = 0.02737 -0.01162 -0.00358 -0.00047 PART 0 N1 3 0.771186 0.098550 0.249815 11.00000 0.01567 0.02955 = 0.01597 -0.00081 -0.00204 -0.00308 N2 3 0.092756 0.286686 0.341214 11.00000 0.01702 0.01844 = 0.02327 0.00037 -0.00164 -0.00272 O1 4 0.537452 0.063163 0.294392 11.00000 0.01515 0.02083 = 0.01670 -0.00022 0.00024 0.00129 O2 4 0.575771 0.031533 0.198202 11.00000 0.01633 0.04182 = 0.01643 -0.00676 0.00159 -0.00195 O3 4 0.663701 0.205015 0.181061 11.00000 0.01664 0.02845 = 0.02001 0.00271 0.00159 -0.00434 O4 4 0.213855 0.388548 0.270441 11.00000 0.01605 0.02226 = 0.02346 0.00354 -0.00331 -0.00028 O5 4 0.292229 0.377751 0.373770 11.00000 0.01916 0.01980 = 0.04024 -0.00385 -0.00812 0.00282 O6 4 0.320143 0.210594 0.367324 11.00000 0.01812 0.01649 = 0.01855 0.00064 0.00069 -0.00026 C1 1 0.780100 0.078240 0.300956 11.00000 0.01711 0.02872 = 0.01425 -0.00271 -0.00220 -0.00160 AFIX 23 H1A 2 0.749616 0.124249 0.317383 11.00000 -1.20000 H1B 2 0.865015 0.071475 0.307900 11.00000 -1.20000 AFIX 0 C2 1 0.715569 0.004931 0.320643 11.00000 0.01975 0.02185 = 0.01441 -0.00547 -0.00060 -0.00026 C3 1 0.592037 0.000359 0.317126 11.00000 0.01952 0.01776 = 0.01550 -0.00209 0.00040 0.00285 C4 1 0.529355 -0.067532 0.336638 11.00000 0.01746 0.01786 = 0.02084 -0.00227 -0.00010 0.00268 C5 1 0.597087 -0.126749 0.359375 11.00000 0.02473 0.01809 = 0.03629 0.00286 -0.00524 -0.00102 AFIX 43 H5A 2 0.557136 -0.172418 0.373225 11.00000 -1.20000 AFIX 0 C6 1 0.720283 -0.123675 0.363260 11.00000 0.02447 0.02273 = 0.03760 -0.00014 -0.00918 0.00437 C7 1 0.777993 -0.056766 0.343389 11.00000 0.01762 0.02804 = 0.02733 -0.00575 -0.00483 0.00306 AFIX 43 H7A 2 0.861556 -0.053043 0.345357 11.00000 -1.20000 AFIX 0 C8 1 0.813771 0.028944 0.224028 11.00000 0.01633 0.03852 = 0.02005 -0.00627 -0.00174 0.00060 AFIX 23 H8A 2 0.784354 -0.020389 0.241277 11.00000 -1.20000 H8B 2 0.901419 0.027241 0.224536 11.00000 -1.20000 AFIX 0 C9 1 0.778330 0.027264 0.173892 11.00000 0.01796 0.03690 = 0.01746 -0.00451 -0.00185 -0.00227 C10 1 0.658197 0.018784 0.163785 11.00000 0.01725 0.03005 = 0.01621 -0.00242 0.00248 -0.00097 C11 1 0.624492 -0.001560 0.119952 11.00000 0.01801 0.02462 = 0.01605 -0.00079 -0.00048 -0.00035 C12 1 0.715689 -0.006057 0.086263 11.00000 0.02155 0.03095 = 0.01502 -0.00228 0.00052 -0.00297 AFIX 43 H12A 2 0.695847 -0.019677 0.056242 11.00000 -1.20000 AFIX 0 C13 1 0.834251 0.008388 0.094380 11.00000 0.02052 0.04011 = 0.01865 -0.00512 0.00313 -0.00263 C14 1 0.864089 0.023582 0.138793 11.00000 0.01534 0.04040 = 0.02351 -0.00389 0.00131 -0.00307 AFIX 43 H14A 2 0.944816 0.031612 0.145270 11.00000 -1.20000 AFIX 0 C15 1 0.850563 0.169192 0.239507 11.00000 0.01730 0.03504 = 0.01754 -0.00008 -0.00321 -0.00762 AFIX 23 H15A 2 0.818040 0.213203 0.257154 11.00000 -1.20000 H15B 2 0.929088 0.154918 0.252027 11.00000 -1.20000 AFIX 0 C16 1 0.870199 0.201188 0.190112 11.00000 0.02074 0.03752 = 0.01902 -0.00030 -0.00018 -0.00698 C17 1 0.773902 0.224408 0.162477 11.00000 0.01928 0.03161 = 0.02049 -0.00117 0.00096 -0.00856 C18 1 0.793168 0.265120 0.118622 11.00000 0.02264 0.03575 = 0.01857 0.00436 -0.00213 -0.00785 C19 1 0.911543 0.278628 0.104237 11.00000 0.03006 0.05471 = 0.01977 0.00568 0.00241 -0.01623 AFIX 43 H19A 2 0.926684 0.305742 0.074669 11.00000 -1.20000 AFIX 0 C20 1 1.008331 0.254885 0.130473 11.00000 0.02469 0.06330 = 0.02421 0.00224 0.00193 -0.01531 C21 1 0.986064 0.215680 0.173777 11.00000 0.02037 0.05338 = 0.02298 0.00003 -0.00396 -0.01002 AFIX 43 H21A 2 1.050430 0.198590 0.192429 11.00000 -1.20000 AFIX 0 C22 1 0.395483 -0.077577 0.332022 11.00000 0.01742 0.01598 = 0.01761 -0.00035 -0.00002 -0.00018 C23 1 0.230637 -0.092319 0.275728 11.00000 0.02699 0.04823 = 0.01943 -0.00170 -0.00516 -0.01268 AFIX 13 H23A 2 0.212592 -0.093929 0.242240 11.00000 -1.20000 AFIX 0 C24 1 0.218196 -0.167033 0.353338 11.00000 0.02397 0.02029 = 0.02799 0.00300 0.00202 -0.00492 AFIX 13 H24A 2 0.193322 -0.218014 0.370812 11.00000 -1.20000 AFIX 0 C25 1 0.190477 -0.019598 0.346909 11.00000 0.01899 0.02228 = 0.03985 0.00009 0.00515 0.00168 AFIX 13 H25A 2 0.146169 0.026107 0.359768 11.00000 -1.20000 AFIX 0 C26 1 0.364818 -0.081201 0.280503 11.00000 0.02338 0.03550 = 0.01733 -0.00330 0.00193 -0.00667 AFIX 23 H26A 2 0.390145 -0.031274 0.262787 11.00000 -1.20000 H26B 2 0.408438 -0.126131 0.267315 11.00000 -1.20000 AFIX 0 C27 1 0.324026 -0.008477 0.352481 11.00000 0.01979 0.01730 = 0.02478 -0.00383 0.00256 -0.00161 AFIX 23 H27A 2 0.340508 -0.006948 0.385765 11.00000 -1.20000 H27B 2 0.349142 0.042906 0.336376 11.00000 -1.20000 AFIX 0 C28 1 0.190574 -0.170656 0.302507 11.00000 0.02816 0.03474 = 0.03218 -0.00720 -0.00022 -0.01100 AFIX 23 H28A 2 0.104387 -0.177869 0.299350 11.00000 -1.20000 H28B 2 0.232754 -0.216468 0.289661 11.00000 -1.20000 AFIX 0 C29 1 0.151172 -0.097467 0.373648 11.00000 0.01962 0.03392 = 0.02462 -0.00021 0.00533 -0.00640 AFIX 23 H29A 2 0.168362 -0.095828 0.406862 11.00000 -1.20000 H29B 2 0.064739 -0.104404 0.371060 11.00000 -1.20000 AFIX 0 C30 1 0.351832 -0.156385 0.357627 11.00000 0.02228 0.01846 = 0.02825 0.00228 -0.00084 0.00030 AFIX 23 H30A 2 0.394516 -0.201774 0.344531 11.00000 -1.20000 H30B 2 0.370376 -0.156667 0.390810 11.00000 -1.20000 AFIX 0 C31 1 0.163216 -0.022808 0.296073 11.00000 0.01918 0.03495 = 0.04393 0.01589 -0.00533 -0.00489 AFIX 23 H31A 2 0.186709 0.027909 0.278776 11.00000 -1.20000 H31B 2 0.076948 -0.029678 0.292945 11.00000 -1.20000 AFIX 0 C32 1 0.786646 -0.193117 0.386843 11.00000 0.02689 0.02667 = 0.07450 0.00745 -0.01830 0.00394 AFIX 137 H32A 2 0.871094 -0.180351 0.387233 11.00000 -1.50000 H32B 2 0.776560 -0.240712 0.369842 11.00000 -1.50000 H32C 2 0.755267 -0.203261 0.418728 11.00000 -1.50000 AFIX 0 C33 1 0.494580 -0.018221 0.110022 11.00000 0.01734 0.02491 = 0.01467 -0.00239 -0.00056 -0.00224 C34 1 0.353313 -0.065694 0.051512 11.00000 0.02418 0.03764 = 0.01738 -0.00489 -0.00337 -0.00576 AFIX 13 H34A 2 0.349018 -0.085744 0.019949 11.00000 -1.20000 AFIX 0 C35 1 0.311518 -0.097979 0.136251 11.00000 0.02102 0.02677 = 0.02272 0.00242 -0.00083 -0.00526 AFIX 13 H35A 2 0.278961 -0.138923 0.160045 11.00000 -1.20000 AFIX 0 C36 1 0.288258 0.041955 0.101560 11.00000 0.01958 0.02752 = 0.02734 0.00078 -0.00301 0.00158 AFIX 13 H36A 2 0.240806 0.092358 0.102874 11.00000 -1.20000 AFIX 0 C37 1 0.483391 -0.049187 0.061476 11.00000 0.02069 0.03415 = 0.01716 -0.00408 -0.00123 -0.00382 AFIX 23 H37A 2 0.515826 -0.009106 0.037697 11.00000 -1.20000 H37B 2 0.530589 -0.098875 0.059539 11.00000 -1.20000 AFIX 0 C38 1 0.418435 0.058543 0.111368 11.00000 0.01927 0.02376 = 0.02320 0.00222 -0.00328 -0.00283 AFIX 23 H38A 2 0.422872 0.079765 0.142254 11.00000 -1.20000 H38B 2 0.450253 0.099412 0.087923 11.00000 -1.20000 AFIX 0 C39 1 0.302650 -0.128718 0.087754 11.00000 0.02607 0.03089 = 0.02985 -0.00540 -0.00300 -0.00858 AFIX 23 H39A 2 0.347827 -0.179287 0.086113 11.00000 -1.20000 H39B 2 0.218773 -0.139077 0.081505 11.00000 -1.20000 AFIX 0 C40 1 0.239250 -0.020679 0.138514 11.00000 0.01842 0.03504 = 0.02498 -0.00153 -0.00090 -0.00190 AFIX 23 H40A 2 0.244164 -0.000574 0.169672 11.00000 -1.20000 H40B 2 0.154954 -0.031025 0.132976 11.00000 -1.20000 AFIX 0 C41 1 0.441738 -0.082774 0.145721 11.00000 0.02181 0.02431 = 0.01748 0.00227 -0.00036 0.00025 AFIX 23 H41A 2 0.487790 -0.132965 0.143938 11.00000 -1.20000 H41B 2 0.447794 -0.065052 0.177404 11.00000 -1.20000 AFIX 0 C42 1 0.280874 0.011028 0.053353 11.00000 0.01971 0.03984 = 0.02384 0.00557 -0.00705 -0.00395 AFIX 23 H42A 2 0.197188 0.000717 0.046774 11.00000 -1.20000 H42B 2 0.312065 0.051564 0.029575 11.00000 -1.20000 AFIX 0 C43 1 0.928039 0.006446 0.056061 11.00000 0.02120 0.07075 = 0.02594 -0.01328 0.00677 -0.00684 AFIX 137 H43A 2 0.989554 0.045412 0.060784 11.00000 -1.50000 H43B 2 0.891986 0.019685 0.026131 11.00000 -1.50000 H43C 2 0.963562 -0.047021 0.056351 11.00000 -1.50000 AFIX 0 C44 1 0.692450 0.290899 0.086387 11.00000 0.02728 0.03123 = 0.01579 0.00662 -0.00109 -0.00898 C45 1 0.490792 0.359564 0.080881 11.00000 0.04038 0.03089 = 0.02512 0.00429 -0.00293 0.00336 AFIX 13 H45A 2 0.428269 0.388220 0.098721 11.00000 -1.20000 AFIX 0 C46 1 0.631806 0.369474 0.012408 11.00000 0.04660 0.04455 = 0.02336 0.01474 -0.00346 -0.01547 AFIX 13 H46A 2 0.661976 0.404958 -0.014629 11.00000 -1.20000 AFIX 0 C47 1 0.534271 0.239416 0.036221 11.00000 0.03029 0.03301 = 0.02122 -0.00034 -0.00320 -0.00707 AFIX 13 H47A 2 0.500147 0.190091 0.024917 11.00000 -1.20000 AFIX 0 C48 1 0.595492 0.337996 0.111843 11.00000 0.03861 0.02686 = 0.01772 0.00156 -0.00228 -0.00468 AFIX 23 H48A 2 0.566680 0.305614 0.139888 11.00000 -1.20000 H48B 2 0.629925 0.387486 0.121914 11.00000 -1.20000 AFIX 0 C49 1 0.637072 0.216629 0.068262 11.00000 0.02453 0.03263 = 0.01757 0.00147 -0.00101 -0.00351 AFIX 23 H49A 2 0.607368 0.180974 0.094825 11.00000 -1.20000 H49B 2 0.698540 0.187166 0.051018 11.00000 -1.20000 AFIX 0 C50 1 0.535739 0.413509 0.038950 11.00000 0.05707 0.03201 = 0.03012 0.01160 -0.01323 -0.00553 AFIX 23 H50A 2 0.469350 0.428007 0.018436 11.00000 -1.20000 H50B 2 0.568294 0.463193 0.049541 11.00000 -1.20000 AFIX 0 C51 1 0.579502 0.294151 -0.005222 11.00000 0.03848 0.04786 = 0.01718 0.00381 -0.00328 -0.00373 AFIX 23 H51A 2 0.640970 0.266004 -0.023221 11.00000 -1.20000 H51B 2 0.513406 0.308834 -0.025846 11.00000 -1.20000 AFIX 0 C52 1 0.735456 0.345046 0.043683 11.00000 0.03773 0.04609 = 0.02116 0.01152 -0.00271 -0.01406 AFIX 23 H52A 2 0.772296 0.393438 0.054144 11.00000 -1.20000 H52B 2 0.796355 0.316309 0.025733 11.00000 -1.20000 AFIX 0 C53 1 0.438885 0.283094 0.063618 11.00000 0.02960 0.03420 = 0.02368 0.00777 -0.00488 -0.00055 AFIX 23 H53A 2 0.409433 0.247871 0.090415 11.00000 -1.20000 H53B 2 0.371288 0.297118 0.043631 11.00000 -1.20000 AFIX 0 C54 1 1.134031 0.273026 0.112831 11.00000 0.02665 0.09826 = 0.03379 0.01211 0.00200 -0.01917 AFIX 137 H54A 2 1.137241 0.276274 0.078862 11.00000 -1.50000 H54B 2 1.187467 0.230517 0.124629 11.00000 -1.50000 H54C 2 1.158600 0.324007 0.123604 11.00000 -1.50000 AFIX 0 C55 1 0.018137 0.296150 0.299343 11.00000 0.01456 0.02393 = 0.02850 0.00018 -0.00511 -0.00499 AFIX 23 H55A 2 0.050213 0.259267 0.276790 11.00000 -1.20000 H55B 2 -0.062649 0.277684 0.308941 11.00000 -1.20000 AFIX 0 C56 1 0.006177 0.376711 0.274163 11.00000 0.01764 0.02484 = 0.02909 0.00009 -0.00539 -0.00132 C57 1 0.106942 0.419286 0.257240 11.00000 0.01742 0.02403 = 0.02186 0.00054 -0.00645 0.00052 C58 1 0.094710 0.490292 0.228174 11.00000 0.02054 0.02906 = 0.02809 0.00335 -0.00763 -0.00183 C59 1 -0.020861 0.514529 0.218176 11.00000 0.02364 0.03544 = 0.04380 0.01411 -0.01311 0.00206 AFIX 43 H59A 2 -0.031100 0.561823 0.198599 11.00000 -1.20000 AFIX 0 C60 1 -0.122014 0.473864 0.235042 11.00000 0.01977 0.03854 = 0.04596 0.01201 -0.01174 -0.00091 C61 1 -0.106332 0.404249 0.263354 11.00000 0.01640 0.03532 = 0.04223 0.00165 -0.00724 -0.00444 AFIX 43 H61A 2 -0.173701 0.375208 0.275436 11.00000 -1.20000 AFIX 0 C62 1 0.051030 0.340990 0.377221 11.00000 0.01748 0.02427 = 0.02777 -0.00154 0.00090 -0.00245 AFIX 23 H62A 2 0.074781 0.317067 0.407826 11.00000 -1.20000 H62B 2 -0.036705 0.342542 0.377650 11.00000 -1.20000 AFIX 0 C63 1 0.095110 0.426420 0.371869 11.00000 0.01925 0.02331 = 0.02556 -0.00158 -0.00338 -0.00039 C64 1 0.216918 0.441525 0.374571 11.00000 0.01929 0.01840 = 0.02202 -0.00032 -0.00380 0.00325 C65 1 0.259729 0.519039 0.377268 11.00000 0.02051 0.02038 = 0.02410 0.00164 -0.00433 0.00174 C66 1 0.176570 0.580416 0.374389 11.00000 0.02816 0.01701 = 0.04200 -0.00142 -0.00369 0.00295 AFIX 43 H66A 2 0.203075 0.633558 0.375876 11.00000 -1.20000 AFIX 0 C67 1 0.055839 0.567821 0.369412 11.00000 0.02298 0.02280 = 0.04768 -0.00130 -0.00442 0.00769 C68 1 0.016325 0.490137 0.369031 11.00000 0.01665 0.02707 = 0.03652 -0.00279 -0.00213 0.00307 AFIX 43 H68A 2 -0.065962 0.480477 0.366792 11.00000 -1.20000 AFIX 0 C69 1 0.076768 0.201061 0.359368 11.00000 0.01526 0.02086 = 0.02944 -0.00021 -0.00165 -0.00485 AFIX 23 H69A 2 -0.009219 0.190892 0.364017 11.00000 -1.20000 H69B 2 0.107188 0.166502 0.335284 11.00000 -1.20000 AFIX 0 C70 1 0.136278 0.176299 0.403897 11.00000 0.02068 0.01788 = 0.02587 -0.00076 0.00029 -0.00087 C71 1 0.260392 0.180542 0.406371 11.00000 0.02169 0.01439 = 0.02240 0.00045 0.00376 -0.00019 C72 1 0.318026 0.155388 0.447536 11.00000 0.02258 0.01563 = 0.02218 0.00085 0.00230 0.00365 C73 1 0.244555 0.124854 0.484569 11.00000 0.02756 0.03050 = 0.02042 0.00480 0.00445 0.00425 AFIX 43 H73A 2 0.280947 0.106704 0.512555 11.00000 -1.20000 AFIX 0 C74 1 0.121624 0.119328 0.483094 11.00000 0.02738 0.03266 = 0.02926 0.00823 0.00861 -0.00009 C75 1 0.068879 0.145563 0.442113 11.00000 0.01819 0.03046 = 0.03244 0.00711 0.00476 -0.00145 AFIX 43 H75A 2 -0.014751 0.142473 0.440127 11.00000 -1.20000 AFIX 0 C76 1 0.200165 0.540857 0.208504 11.00000 0.02135 0.02342 = 0.02488 0.00852 -0.00485 -0.00028 C77 1 0.268796 0.660390 0.155670 11.00000 0.03331 0.03349 = 0.03394 0.01688 -0.00545 -0.00125 AFIX 13 H77A 2 0.241180 0.704577 0.133482 11.00000 -1.20000 AFIX 0 C78 1 0.399440 0.539664 0.164980 11.00000 0.03156 0.03250 = 0.03444 0.00632 0.00785 0.00094 AFIX 13 H78A 2 0.458258 0.505125 0.149045 11.00000 -1.20000 AFIX 0 C79 1 0.368540 0.628091 0.230357 11.00000 0.02707 0.02420 = 0.03087 0.00574 -0.00663 -0.00337 AFIX 13 H79A 2 0.406859 0.651031 0.256944 11.00000 -1.20000 AFIX 0 C80 1 0.161777 0.610238 0.174188 11.00000 0.02849 0.03409 = 0.03309 0.01322 -0.00931 -0.00069 AFIX 23 H80A 2 0.122311 0.588511 0.147905 11.00000 -1.20000 H80B 2 0.103913 0.644682 0.189967 11.00000 -1.20000 AFIX 0 C81 1 0.260873 0.577669 0.248438 11.00000 0.02571 0.02510 = 0.02355 0.00574 -0.00312 0.00050 AFIX 23 H81A 2 0.287325 0.534615 0.271040 11.00000 -1.20000 H81B 2 0.203267 0.611743 0.264618 11.00000 -1.20000 AFIX 0 C82 1 0.358481 0.607859 0.130606 11.00000 0.04673 0.04520 = 0.02704 0.01140 0.00178 -0.01012 AFIX 23 H82A 2 0.427440 0.640091 0.118719 11.00000 -1.20000 H82B 2 0.321257 0.585646 0.103972 11.00000 -1.20000 AFIX 0 C83 1 0.457224 0.575219 0.205781 11.00000 0.02264 0.02925 = 0.04091 0.01097 -0.00018 -0.00130 AFIX 23 H83A 2 0.484749 0.531722 0.227874 11.00000 -1.20000 H83B 2 0.526967 0.607062 0.194339 11.00000 -1.20000 AFIX 0 C84 1 0.291668 0.489845 0.182466 11.00000 0.03048 0.02575 = 0.02790 0.00372 0.00012 -0.00005 AFIX 23 H84A 2 0.317994 0.444481 0.203510 11.00000 -1.20000 H84B 2 0.253954 0.467963 0.155837 11.00000 -1.20000 AFIX 0 C85 1 0.327719 0.695677 0.195985 11.00000 0.02917 0.02508 = 0.04076 0.01045 -0.00094 -0.00215 AFIX 23 H85A 2 0.270829 0.730831 0.211732 11.00000 -1.20000 H85B 2 0.396664 0.728068 0.184263 11.00000 -1.20000 AFIX 0 C86 1 -0.243830 0.503589 0.221830 11.00000 0.02224 0.05510 = 0.08368 0.02618 -0.01589 -0.00092 AFIX 137 H86A 2 -0.302292 0.484851 0.245946 11.00000 -1.50000 H86B 2 -0.263808 0.483182 0.192262 11.00000 -1.50000 H86C 2 -0.244432 0.562021 0.218708 11.00000 -1.50000 AFIX 0 C87 1 0.391246 0.534148 0.384903 11.00000 0.01984 0.01812 = 0.03455 0.00217 -0.00669 -0.00154 C88 1 0.602929 0.525576 0.352661 11.00000 0.02062 0.06365 = 0.04291 0.01613 0.00064 -0.00481 AFIX 13 H88A 2 0.653363 0.510397 0.325532 11.00000 -1.20000 AFIX 0 C89 1 0.562532 0.500233 0.437856 11.00000 0.03029 0.02929 = 0.03800 -0.00630 -0.01482 -0.00041 AFIX 13 H89A 2 0.585865 0.467340 0.466349 11.00000 -1.20000 AFIX 0 C90 1 0.543664 0.637399 0.401775 11.00000 0.03776 0.02411 = 0.10920 0.00067 -0.02141 -0.01301 AFIX 13 H90A 2 0.554740 0.695210 0.406242 11.00000 -1.20000 AFIX 0 C91 1 0.471215 0.510953 0.343884 11.00000 0.02311 0.04982 = 0.02875 0.00959 -0.00456 -0.00249 AFIX 23 H91A 2 0.448263 0.542699 0.315368 11.00000 -1.20000 H91B 2 0.459865 0.453908 0.339058 11.00000 -1.20000 AFIX 0 C92 1 0.411901 0.622988 0.392171 11.00000 0.03075 0.02075 = 0.07943 0.00419 -0.01928 -0.00411 AFIX 23 H92A 2 0.361378 0.638925 0.418654 11.00000 -1.20000 H92B 2 0.389170 0.656226 0.364156 11.00000 -1.20000 AFIX 0 C93 1 0.638009 0.475629 0.396369 11.00000 0.02158 0.03642 = 0.04672 0.00077 -0.01118 0.00044 AFIX 23 H93A 2 0.626092 0.418383 0.392253 11.00000 -1.20000 H93B 2 0.722922 0.483663 0.401938 11.00000 -1.20000 AFIX 0 C94 1 0.580375 0.588545 0.444891 11.00000 0.03738 0.03857 = 0.08012 -0.01857 -0.02365 -0.00496 AFIX 23 H94A 2 0.531825 0.603897 0.472035 11.00000 -1.20000 H94B 2 0.664672 0.598397 0.450689 11.00000 -1.20000 AFIX 0 C95 1 0.431405 0.486470 0.429346 11.00000 0.02502 0.02615 = 0.02576 -0.00481 -0.00563 0.00117 AFIX 23 H95A 2 0.382649 0.502722 0.456224 11.00000 -1.20000 H95B 2 0.418453 0.428926 0.426530 11.00000 -1.20000 AFIX 0 C96 1 0.619083 0.615273 0.359826 11.00000 0.03185 0.05828 = 0.09243 0.03653 -0.01709 -0.02207 AFIX 23 H96A 2 0.703566 0.626034 0.364771 11.00000 -1.20000 H96B 2 0.594801 0.648029 0.331858 11.00000 -1.20000 AFIX 0 C97 1 -0.029724 0.637647 0.365845 11.00000 0.02897 0.02911 = 0.09884 -0.00482 -0.00631 0.01118 AFIX 137 H97A 2 -0.078635 0.638057 0.394502 11.00000 -1.50000 H97B 2 -0.080830 0.632683 0.339568 11.00000 -1.50000 H97C 2 0.014836 0.687456 0.361151 11.00000 -1.50000 AFIX 0 C98 1 0.451884 0.163173 0.453092 11.00000 0.02261 0.01691 = 0.01756 0.00073 0.00096 0.00263 C99 1 0.659041 0.134306 0.420706 11.00000 0.02219 0.03297 = 0.01980 -0.00414 0.00180 0.00002 AFIX 13 H99A 2 0.704588 0.109322 0.395194 11.00000 -1.20000 AFIX 0 C100 1 0.624250 0.132901 0.506260 11.00000 0.02784 0.03178 = 0.01808 0.00243 -0.00360 0.00632 AFIX 13 H10A 2 0.646126 0.106311 0.536865 11.00000 -1.20000 AFIX 0 C101 1 0.618739 0.262033 0.458208 11.00000 0.03414 0.01777 = 0.03875 0.00129 -0.01546 -0.00279 AFIX 13 H10B 2 0.638153 0.320038 0.457089 11.00000 -1.20000 AFIX 0 C102 1 0.525135 0.123083 0.414839 11.00000 0.02079 0.02485 = 0.02010 -0.00346 0.00011 0.00171 AFIX 23 H10C 2 0.507078 0.065442 0.416500 11.00000 -1.20000 H10D 2 0.502773 0.146785 0.384005 11.00000 -1.20000 AFIX 0 C103 1 0.485122 0.252442 0.451637 11.00000 0.03412 0.01669 = 0.02606 0.00012 -0.00819 0.00332 AFIX 23 H10E 2 0.463469 0.279332 0.421483 11.00000 -1.20000 H10F 2 0.439816 0.278212 0.476454 11.00000 -1.20000 AFIX 0 C104 1 0.694261 0.094225 0.467556 11.00000 0.02337 0.02404 = 0.02755 0.00030 -0.00269 0.00371 AFIX 23 H10G 2 0.676875 0.036509 0.468872 11.00000 -1.20000 H10H 2 0.780330 0.100562 0.471479 11.00000 -1.20000 AFIX 0 C105 1 0.654014 0.221389 0.505026 11.00000 0.03716 0.03476 = 0.03040 -0.00748 -0.01496 0.00401 AFIX 23 H10I 2 0.739996 0.227921 0.509067 11.00000 -1.20000 H10J 2 0.610389 0.246260 0.530593 11.00000 -1.20000 AFIX 0 C106 1 0.490821 0.123990 0.500341 11.00000 0.02679 0.02663 = 0.01980 0.00449 0.00331 0.00763 AFIX 23 H10K 2 0.446834 0.149141 0.525718 11.00000 -1.20000 H10L 2 0.470693 0.066649 0.502525 11.00000 -1.20000 AFIX 0 C107 1 0.688120 0.223384 0.419141 11.00000 0.02311 0.03708 = 0.02831 0.01146 -0.00590 -0.00800 AFIX 23 H10M 2 0.774233 0.230167 0.422734 11.00000 -1.20000 H10N 2 0.666791 0.249728 0.388806 11.00000 -1.20000 AFIX 0 C108 1 0.047978 0.090007 0.525397 11.00000 0.02939 0.06733 = 0.03304 0.01561 0.00973 -0.00425 AFIX 137 H10O 2 -0.019836 0.060075 0.515836 11.00000 -1.50000 H10P 2 0.019377 0.135682 0.541903 11.00000 -1.50000 H10Q 2 0.096581 0.055230 0.545914 11.00000 -1.50000 AFIX 0 PART 1 C201 1 0.916159 0.709479 0.084857 21.00000 0.06576 0.13921 = 0.07258 0.01069 -0.02003 -0.00033 AFIX 43 H201 2 0.928539 0.679393 0.113400 21.00000 -1.20000 AFIX 0 C202 1 1.012900 0.731004 0.055788 21.00000 0.04560 0.10668 = 0.06406 -0.00022 -0.00496 0.00681 AFIX 43 H202 2 1.090175 0.711385 0.062393 21.00000 -1.20000 AFIX 0 C203 1 0.994266 0.779895 0.018416 21.00000 0.05512 0.05629 = 0.06414 -0.01764 -0.00016 0.00175 AFIX 43 H203 2 1.059181 0.798362 -0.001141 21.00000 -1.20000 AFIX 0 C204 1 0.881424 0.803372 0.008327 21.00000 0.07020 0.05055 = 0.07748 -0.01574 -0.02287 0.00408 AFIX 43 H204 2 0.869678 0.838561 -0.018373 21.00000 -1.20000 AFIX 0 C205 1 0.787175 0.779074 0.034293 21.00000 0.05464 0.07287 = 0.07952 -0.03336 -0.02377 0.01754 AFIX 43 H205 2 0.710105 0.795770 0.025360 21.00000 -1.20000 AFIX 0 C206 1 0.800012 0.731514 0.072723 21.00000 0.05710 0.12856 = 0.07789 -0.02001 -0.00532 -0.00089 C207 1 0.694744 0.698555 0.107099 21.00000 0.07229 0.21764 = 0.09594 -0.02311 0.00748 -0.02493 AFIX 137 H20A 2 0.725144 0.686307 0.138137 21.00000 -1.50000 H20B 2 0.662616 0.650057 0.095714 21.00000 -1.50000 H20C 2 0.631939 0.739097 0.108518 21.00000 -1.50000 AFIX 66 PART 2 SAME C201 > C207 C211 1 0.915458 0.529996 0.064826 -21.00000 0.12838 0.10058 = 0.14915 -0.01602 -0.01370 -0.03458 AFIX 43 H211 2 0.908243 0.534236 0.097356 -21.00000 -1.20000 AFIX 65 C212 1 1.014199 0.492635 0.045789 -21.00000 0.11938 0.08774 = 0.14091 -0.01051 -0.00219 -0.03603 AFIX 43 H212 2 1.074470 0.471341 0.065308 -21.00000 -1.20000 AFIX 65 C213 1 1.024755 0.486431 -0.001808 -21.00000 0.11940 0.08609 = 0.13184 -0.00390 -0.00886 -0.04267 AFIX 43 H213 2 1.092240 0.460897 -0.014819 -21.00000 -1.20000 AFIX 65 C214 1 0.936571 0.517588 -0.030367 -21.00000 0.12837 0.08250 = 0.13403 0.00743 0.00632 -0.04079 AFIX 43 H214 2 0.943786 0.513348 -0.062897 -21.00000 -1.20000 AFIX 65 C215 1 0.837829 0.554949 -0.011331 -21.00000 0.09863 0.06498 = 0.12930 0.00947 0.00279 -0.03590 AFIX 43 H215 2 0.777559 0.576243 -0.030850 -21.00000 -1.20000 AFIX 65 C216 1 0.827272 0.561153 0.036266 -21.00000 0.12086 0.09281 = 0.15054 -0.00821 -0.00999 -0.02551 AFIX 0 C217 1 0.734058 0.606964 0.070221 -21.00000 0.18292 0.17520 = 0.20777 0.00769 -0.00892 -0.02497 AFIX 33 H21B 2 0.703574 0.569001 0.095035 -21.00000 -1.50000 H21C 2 0.667997 0.628994 0.052139 -21.00000 -1.50000 H21D 2 0.774867 0.650290 0.083792 -21.00000 -1.50000 AFIX 66 PART 0 C301 1 0.782512 0.829360 0.190139 11.00000 0.06734 0.07542 = 0.11764 0.02782 0.01151 0.01736 AFIX 43 H301 2 0.778671 0.868120 0.164614 11.00000 -1.20000 AFIX 65 C302 1 0.679502 0.805735 0.214936 11.00000 0.08199 0.09767 = 0.09787 0.00980 -0.01152 0.00920 AFIX 43 H302 2 0.605257 0.828349 0.206358 11.00000 -1.20000 AFIX 65 C303 1 0.685123 0.749022 0.252283 11.00000 0.10269 0.16179 = 0.10433 0.01879 0.00797 0.00970 AFIX 43 H303 2 0.614719 0.732875 0.269231 11.00000 -1.20000 AFIX 65 C304 1 0.793754 0.715933 0.264834 11.00000 0.10889 0.17611 = 0.11599 0.02570 -0.01584 0.02899 AFIX 43 H304 2 0.797595 0.677172 0.290360 11.00000 -1.20000 AFIX 65 C305 1 0.896765 0.739558 0.240038 11.00000 0.11375 0.13045 = 0.09218 0.01309 -0.01227 0.00377 AFIX 43 H305 2 0.971010 0.716943 0.248616 11.00000 -1.20000 AFIX 65 C306 1 0.891146 0.796271 0.202690 11.00000 0.07082 0.06434 = 0.12926 -0.00093 0.01717 0.00572 AFIX 0 C307 1 0.998746 0.821568 0.179869 11.00000 0.09293 0.10235 = 0.20852 0.00276 0.03249 -0.00618 AFIX 137 H30C 2 0.995030 0.814090 0.146697 11.00000 -1.50000 H30D 2 1.064718 0.790025 0.192923 11.00000 -1.50000 H30E 2 1.010984 0.878104 0.184188 11.00000 -1.50000 AFIX 0 C401 1 0.895687 0.659780 0.499788 10.50000 0.10805 0.11111 = 0.04812 -0.01183 -0.01195 -0.03894 AFIX 137 H40C 2 0.914241 0.712729 0.509454 10.50000 -1.50000 H40D 2 0.835738 0.634703 0.521311 10.50000 -1.50000 H40E 2 0.865051 0.664987 0.468445 10.50000 -1.50000 AFIX 0 C402 1 1.002955 0.610517 0.500017 10.50000 0.09472 0.07683 = 0.03772 -0.00597 -0.00277 -0.00480 AFIX 23 H40F 2 1.048392 0.615663 0.528249 10.50000 -1.20000 H40G 2 1.054766 0.623306 0.472182 10.50000 -1.20000 AFIX 0 C403 1 0.943717 0.522059 0.499537 10.50000 0.08113 0.07317 = 0.02122 -0.00576 -0.01030 -0.00574 AFIX 23 H40H 2 0.891952 0.508423 0.527276 10.50000 -1.20000 H40I 2 0.900068 0.515563 0.471017 10.50000 -1.20000 HKLF 4 REM SF1217 in P-1,FRANKE/MEYER,[mu-Se4{U(Ad_ArO)3N)}2]*2C7H7*0.25C6H14 REM R1 = 0.0296 for 22409 Fo > 4sig(Fo) and 0.0379 for all 26070 data REM 1339 parameters refined using 315 restraints END WGHT 0.0368 11.8558 REM Highest difference peak 1.812, deepest hole -0.888, 1-sigma level 0.108 Q1 1 0.3262 0.2131 0.1873 11.00000 0.05 1.81 Q2 1 1.1025 0.5913 0.4998 11.00000 0.05 1.69 Q3 1 0.9535 0.4726 0.4997 11.00000 0.05 1.62 Q4 1 1.0397 0.6590 0.4992 11.00000 0.05 1.37 Q5 1 0.7657 0.7909 0.2248 11.00000 0.05 1.33 Q6 1 0.8781 0.5622 0.5021 11.00000 0.05 1.30 Q7 1 0.9549 0.6156 0.4997 11.00000 0.05 1.21 Q8 1 0.5364 0.3273 0.2491 11.00000 0.05 1.16 Q9 1 0.6228 0.7839 0.2404 11.00000 0.05 1.09 Q10 1 0.8326 0.5598 0.0066 11.00000 0.05 1.00 Q11 1 1.1416 0.4634 0.0446 11.00000 0.05 0.97 Q12 1 0.3396 0.3533 0.3228 11.00000 0.05 0.94 Q13 1 0.9194 0.6566 0.0719 11.00000 0.05 0.88 Q14 1 0.8410 0.7882 0.2657 11.00000 0.05 0.86 Q15 1 0.7242 0.7950 0.2591 11.00000 0.05 0.85 Q16 1 0.5142 0.0961 0.2279 11.00000 0.05 0.81 Q17 1 0.8737 0.5216 0.0912 11.00000 0.05 0.81 Q18 1 1.0009 0.7818 0.2129 11.00000 0.05 0.80 Q19 1 0.8027 0.6791 0.0676 11.00000 0.05 0.76 Q20 1 0.8554 0.6766 0.5018 11.00000 0.05 0.74 ; _database_code_depnum_ccdc_archive 'CCDC 965197' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_sf1309 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C116 H148 N2 O8 Se4.11 U2, 2(C7 H8)' _chemical_formula_sum 'C130 H164 N2 O8 Se4.11 U2' _chemical_formula_weight 2683.22 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 18.092(2) _cell_length_b 12.3650(6) _cell_length_c 28.315(3) _cell_angle_alpha 90.000(7) _cell_angle_beta 118.117(12) _cell_angle_gamma 90.000(8) _cell_volume 5586.8(9) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 175 _cell_measurement_theta_min 6.00 _cell_measurement_theta_max 20.00 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2691 _exptl_absorpt_coefficient_mu 4.294 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.601 _exptl_absorpt_correction_T_max 0.746 _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 1.30 \% and 90 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 85074 _diffrn_reflns_av_R_equivalents 0.0640 _diffrn_reflns_av_sigmaI/netI 0.0467 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 3.33 _diffrn_reflns_theta_max 27.10 _reflns_number_total 12292 _reflns_number_gt 9440 _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^)+(0.0170P)^2^+3.1510P] 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 12292 _refine_ls_number_parameters 732 _refine_ls_number_restraints 34 _refine_ls_R_factor_all 0.0711 _refine_ls_R_factor_gt 0.0441 _refine_ls_wR_factor_ref 0.0802 _refine_ls_wR_factor_gt 0.0754 _refine_ls_goodness_of_fit_ref 1.573 _refine_ls_restrained_S_all 1.585 _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 0.283112(11) 0.467027(14) 0.399934(7) 0.01819(6) Uani 1 1 d . . . Se1 Se 0.36230(4) 0.62188(4) 0.48718(2) 0.02800(17) Uani 0.9450(13) 1 d PDU A 1 Se2 Se 0.44752(4) 0.47304(5) 0.51270(2) 0.03293(18) Uani 0.9450(13) 1 d PDU . 1 Se1A Se 0.4166(7) 0.6100(9) 0.4852(5) 0.055(2) Uani 0.0550(13) 1 d PDU . 2 Se2A Se 0.4889(8) 0.4543(9) 0.5198(6) 0.051(2) Uani 0.0550(13) 1 d PDU . 2 Se3A Se 0.5873(5) 0.4678(8) 0.4910(3) 0.018(2) Uani 0.0550(13) 1 d PDU . 2 O1 O 0.3282(2) 0.5042(2) 0.34451(12) 0.0201(7) Uani 1 1 d . A . O2 O 0.1859(2) 0.5874(2) 0.36520(12) 0.0201(7) Uani 1 1 d . A . O3 O 0.20944(19) 0.3703(2) 0.42350(11) 0.0180(7) Uani 1 1 d . A . O4 O 0.3510(2) 0.2827(2) 0.41032(12) 0.0232(8) Uani 1 1 d . A . N1 N 0.1761(2) 0.3759(3) 0.31153(14) 0.0205(9) Uani 1 1 d . A . C1 C 0.2217(3) 0.3394(4) 0.28135(19) 0.0237(11) Uani 1 1 d . . . H1A H 0.2703 0.2951 0.3058 0.028 Uiso 1 1 calc R A . H1B H 0.1837 0.2920 0.2516 0.028 Uiso 1 1 calc R . . C2 C 0.2525(3) 0.4274(4) 0.25861(19) 0.0243(11) Uani 1 1 d . A . C3 C 0.3050(3) 0.5097(4) 0.29146(18) 0.0222(11) Uani 1 1 d . . . C4 C 0.3314(3) 0.5949(4) 0.26954(18) 0.0210(11) Uani 1 1 d . A . C5 C 0.3091(3) 0.5858(4) 0.21532(18) 0.0232(11) Uani 1 1 d . . . H5A H 0.3284 0.6398 0.1999 0.028 Uiso 1 1 calc R A . C6 C 0.2604(3) 0.5024(4) 0.18255(19) 0.0283(12) Uani 1 1 d . A . C7 C 0.2303(3) 0.4256(4) 0.20458(19) 0.0270(12) Uani 1 1 d . . . H7A H 0.1939 0.3705 0.1824 0.032 Uiso 1 1 calc R A . C8 C 0.1067(3) 0.4499(4) 0.27584(17) 0.0230(11) Uani 1 1 d . . . H8A H 0.0658 0.4064 0.2454 0.028 Uiso 1 1 calc R A . H8B H 0.1307 0.5037 0.2610 0.028 Uiso 1 1 calc R . . C9 C 0.0591(3) 0.5107(4) 0.29867(17) 0.0210(11) Uani 1 1 d . A . C10 C 0.1008(3) 0.5890(3) 0.33899(17) 0.0188(10) Uani 1 1 d . . . C11 C 0.0531(3) 0.6653(4) 0.35048(17) 0.0199(11) Uani 1 1 d . A . C12 C -0.0330(3) 0.6495(4) 0.32580(18) 0.0217(11) Uani 1 1 d . . . H12A H -0.0655 0.6988 0.3341 0.026 Uiso 1 1 calc R A . C13 C -0.0747(3) 0.5672(4) 0.29005(18) 0.0244(11) Uani 1 1 d . A . C14 C -0.0265(3) 0.5005(4) 0.27611(18) 0.0254(12) Uani 1 1 d . . . H14A H -0.0536 0.4457 0.2500 0.030 Uiso 1 1 calc R A . C15 C 0.1419(3) 0.2751(4) 0.32230(19) 0.0239(11) Uani 1 1 d . . . H15A H 0.1893 0.2250 0.3420 0.029 Uiso 1 1 calc R A . H15B H 0.1047 0.2409 0.2874 0.029 Uiso 1 1 calc R . . C16 C 0.0938(3) 0.2846(4) 0.3532(2) 0.0248(11) Uani 1 1 d . A . C17 C 0.1319(3) 0.3253(4) 0.40551(18) 0.0200(11) Uani 1 1 d . . . C18 C 0.0916(3) 0.3202(4) 0.43738(19) 0.0218(11) Uani 1 1 d . A . C19 C 0.0108(3) 0.2779(4) 0.4132(2) 0.0301(13) Uani 1 1 d . . . H19A H -0.0179 0.2733 0.4339 0.036 Uiso 1 1 calc R A . C20 C -0.0302(3) 0.2419(4) 0.3606(2) 0.0298(12) Uani 1 1 d . A . C21 C 0.0129(3) 0.2443(4) 0.3312(2) 0.0266(12) Uani 1 1 d . . . H21A H -0.0134 0.2179 0.2955 0.032 Uiso 1 1 calc R A . C22 C 0.3787(3) 0.6925(4) 0.30287(18) 0.0191(10) Uani 1 1 d . . . C23 C 0.3735(3) 0.8457(4) 0.36060(19) 0.0248(12) Uani 1 1 d . . . H23A H 0.3389 0.8798 0.3756 0.030 Uiso 1 1 calc R A . C24 C 0.4421(3) 0.8755(4) 0.30310(18) 0.0219(11) Uani 1 1 d . . . H24A H 0.4525 0.9286 0.2802 0.026 Uiso 1 1 calc R A . C25 C 0.5106(3) 0.7566(4) 0.38394(19) 0.0246(11) Uani 1 1 d . . . H25A H 0.5653 0.7327 0.4141 0.030 Uiso 1 1 calc R A . C26 C 0.3268(3) 0.7485(4) 0.32600(18) 0.0210(11) Uani 1 1 d . A . H26A H 0.2727 0.7729 0.2963 0.025 Uiso 1 1 calc R . . H26B H 0.3146 0.6962 0.3479 0.025 Uiso 1 1 calc R . . C27 C 0.4646(3) 0.6595(4) 0.34936(18) 0.0226(11) Uani 1 1 d . A . H27A H 0.4563 0.6044 0.3718 0.027 Uiso 1 1 calc R . . H27B H 0.4993 0.6267 0.3346 0.027 Uiso 1 1 calc R . . C28 C 0.3894(3) 0.9290(4) 0.32548(19) 0.0236(11) Uani 1 1 d . A . H28A H 0.3354 0.9537 0.2958 0.028 Uiso 1 1 calc R . . H28B H 0.4193 0.9928 0.3473 0.028 Uiso 1 1 calc R . . C29 C 0.5261(3) 0.8399(4) 0.34938(19) 0.0240(11) Uani 1 1 d . A . H29A H 0.5560 0.9033 0.3715 0.029 Uiso 1 1 calc R . . H29B H 0.5615 0.8075 0.3350 0.029 Uiso 1 1 calc R . . C30 C 0.3958(3) 0.7774(4) 0.26928(17) 0.0195(11) Uani 1 1 d . A . H30A H 0.4298 0.7442 0.2541 0.023 Uiso 1 1 calc R . . H30B H 0.3419 0.8011 0.2391 0.023 Uiso 1 1 calc R . . C31 C 0.4571(3) 0.8086(4) 0.40627(19) 0.0271(12) Uani 1 1 d . A . H31A H 0.4470 0.7558 0.4289 0.032 Uiso 1 1 calc R . . H31B H 0.4872 0.8714 0.4289 0.032 Uiso 1 1 calc R . . C32 C 0.2380(4) 0.4989(4) 0.1240(2) 0.0380(14) Uani 1 1 d . . . H32A H 0.1830 0.4648 0.1035 0.057 Uiso 1 1 calc R A . H32B H 0.2804 0.4569 0.1196 0.057 Uiso 1 1 calc R . . H32C H 0.2363 0.5727 0.1108 0.057 Uiso 1 1 calc R . . C33 C 0.0939(3) 0.7651(4) 0.38577(17) 0.0186(10) Uani 1 1 d . . . C34 C 0.0675(3) 0.9456(4) 0.41814(19) 0.0281(12) Uani 1 1 d . . . H34A H 0.0227 0.9955 0.4164 0.034 Uiso 1 1 calc R A . C35 C 0.1875(3) 0.9270(4) 0.3987(2) 0.0278(12) Uani 1 1 d . . . H35A H 0.2218 0.9647 0.3845 0.033 Uiso 1 1 calc R A . C36 C 0.1913(4) 0.8361(4) 0.47827(19) 0.0345(14) Uani 1 1 d . . . H36A H 0.2284 0.8144 0.5163 0.041 Uiso 1 1 calc R A . C37 C 0.0271(3) 0.8450(4) 0.38503(19) 0.0248(11) Uani 1 1 d . A . H37A H -0.0111 0.8664 0.3476 0.030 Uiso 1 1 calc R . . H37B H -0.0067 0.8083 0.3994 0.030 Uiso 1 1 calc R . . C38 C 0.1497(3) 0.7349(4) 0.44495(17) 0.0260(12) Uani 1 1 d . A . H38A H 0.1153 0.6992 0.4592 0.031 Uiso 1 1 calc R . . H38B H 0.1935 0.6833 0.4478 0.031 Uiso 1 1 calc R . . C39 C 0.1199(3) 1.0036(4) 0.3966(2) 0.0305(13) Uani 1 1 d . A . H39A H 0.0835 1.0269 0.3592 0.037 Uiso 1 1 calc R . . H39B H 0.1462 1.0687 0.4184 0.037 Uiso 1 1 calc R . . C40 C 0.2439(3) 0.8930(4) 0.4564(2) 0.0367(14) Uani 1 1 d . A . H40A H 0.2715 0.9573 0.4784 0.044 Uiso 1 1 calc R . . H40B H 0.2880 0.8434 0.4579 0.044 Uiso 1 1 calc R . . C41 C 0.1473(3) 0.8269(4) 0.36523(18) 0.0225(11) Uani 1 1 d . A . H41A H 0.1917 0.7784 0.3664 0.027 Uiso 1 1 calc R . . H41B H 0.1114 0.8485 0.3275 0.027 Uiso 1 1 calc R . . C42 C 0.1237(4) 0.9131(4) 0.4761(2) 0.0370(14) Uani 1 1 d . A . H42A H 0.0900 0.8771 0.4907 0.044 Uiso 1 1 calc R . . H42B H 0.1501 0.9782 0.4979 0.044 Uiso 1 1 calc R . . C43 C -0.1672(3) 0.5478(4) 0.2670(2) 0.0335(13) Uani 1 1 d . . . H43A H -0.1926 0.6074 0.2771 0.050 Uiso 1 1 calc R A . H43B H -0.1767 0.4796 0.2809 0.050 Uiso 1 1 calc R . . H43C H -0.1926 0.5437 0.2279 0.050 Uiso 1 1 calc R . . C44 C 0.1339(3) 0.3588(4) 0.49549(19) 0.0217(11) Uani 1 1 d . . . C45 C 0.1977(3) 0.5198(4) 0.55625(19) 0.0301(12) Uani 1 1 d . . . H45A H 0.2105 0.5986 0.5570 0.036 Uiso 1 1 calc R A . C46 C 0.2601(4) 0.3362(5) 0.5863(2) 0.0373(15) Uani 1 1 d . . . H46A H 0.3135 0.2953 0.6071 0.045 Uiso 1 1 calc R A . C47 C 0.1232(4) 0.3822(5) 0.5807(2) 0.0412(15) Uani 1 1 d . . . H47A H 0.0858 0.3702 0.5973 0.049 Uiso 1 1 calc R A . C48 C 0.1530(3) 0.4802(4) 0.49833(18) 0.0239(11) Uani 1 1 d . A . H48A H 0.1887 0.4946 0.4812 0.029 Uiso 1 1 calc R . . H48B H 0.1000 0.5208 0.4783 0.029 Uiso 1 1 calc R . . C49 C 0.0790(4) 0.3419(5) 0.5231(2) 0.0372(14) Uani 1 1 d . A . H49A H 0.0254 0.3812 0.5030 0.045 Uiso 1 1 calc R . . H49B H 0.0661 0.2640 0.5228 0.045 Uiso 1 1 calc R . . C50 C 0.2794(3) 0.4565(5) 0.5870(2) 0.0374(14) Uani 1 1 d . A . H50A H 0.3160 0.4682 0.5703 0.045 Uiso 1 1 calc R . . H50B H 0.3094 0.4825 0.6245 0.045 Uiso 1 1 calc R . . C51 C 0.2036(4) 0.3206(5) 0.6122(2) 0.0456(16) Uani 1 1 d . A . H51A H 0.1913 0.2428 0.6129 0.055 Uiso 1 1 calc R . . H51B H 0.2323 0.3473 0.6496 0.055 Uiso 1 1 calc R . . C52 C 0.2163(3) 0.2954(4) 0.52855(19) 0.0305(13) Uani 1 1 d . A . H52A H 0.2037 0.2174 0.5281 0.037 Uiso 1 1 calc R . . H52B H 0.2538 0.3047 0.5123 0.037 Uiso 1 1 calc R . . C53 C 0.1424(4) 0.5015(4) 0.5825(2) 0.0390(15) Uani 1 1 d . A . H53A H 0.1715 0.5267 0.6202 0.047 Uiso 1 1 calc R . . H53B H 0.0897 0.5430 0.5634 0.047 Uiso 1 1 calc R . . C54 C -0.1183(4) 0.1990(5) 0.3369(3) 0.0517(17) Uani 1 1 d . . . H54A H -0.1341 0.1672 0.3017 0.078 Uiso 1 1 calc R A . H54B H -0.1568 0.2583 0.3330 0.078 Uiso 1 1 calc R . . H54C H -0.1215 0.1436 0.3607 0.078 Uiso 1 1 calc R . . C55 C 0.4232(3) 0.2625(4) 0.40334(19) 0.0281(12) Uani 1 1 d . . . H55A H 0.4604 0.3266 0.4142 0.034 Uiso 1 1 calc R A . H55B H 0.4061 0.2463 0.3653 0.034 Uiso 1 1 calc R . . C56 C 0.4677(3) 0.1669(4) 0.4381(2) 0.0323(13) Uani 1 1 d . A . H56A H 0.5108 0.1902 0.4741 0.039 Uiso 1 1 calc R . . H56B H 0.4943 0.1216 0.4215 0.039 Uiso 1 1 calc R . . C57 C 0.3965(3) 0.1071(4) 0.4410(2) 0.0302(12) Uani 1 1 d . . . H57A H 0.3633 0.0639 0.4083 0.036 Uiso 1 1 calc R A . H57B H 0.4175 0.0592 0.4728 0.036 Uiso 1 1 calc R . . C58 C 0.3469(3) 0.1995(4) 0.44553(19) 0.0257(12) Uani 1 1 d . A . H58A H 0.2881 0.1776 0.4338 0.031 Uiso 1 1 calc R . . H58B H 0.3717 0.2258 0.4829 0.031 Uiso 1 1 calc R . . C101 C 0.5092(5) 0.1538(4) 0.3126(3) 0.026(5) Uani 0.531(9) 1 d PG B 1 H10A H 0.5313 0.0838 0.3252 0.032 Uiso 0.531(9) 1 calc PR B 1 C102 C 0.4335(5) 0.1651(5) 0.2661(3) 0.029(3) Uani 0.531(9) 1 d PG B 1 H10B H 0.4038 0.1028 0.2469 0.034 Uiso 0.531(9) 1 calc PR B 1 C103 C 0.4011(4) 0.2675(6) 0.2476(2) 0.031(3) Uani 0.531(9) 1 d PG B 1 H10C H 0.3493 0.2752 0.2158 0.037 Uiso 0.531(9) 1 calc PR B 1 C104 C 0.4445(5) 0.3587(5) 0.2758(3) 0.030(3) Uani 0.531(9) 1 d PG B 1 H10D H 0.4223 0.4287 0.2632 0.036 Uiso 0.531(9) 1 calc PR B 1 C105 C 0.5202(5) 0.3475(5) 0.3223(3) 0.031(3) Uani 0.531(9) 1 d PG B 1 H10E H 0.5498 0.4098 0.3415 0.037 Uiso 0.531(9) 1 calc PR B 1 C106 C 0.5526(4) 0.2450(6) 0.3408(2) 0.022(3) Uani 0.531(9) 1 d PG B 1 C107 C 0.6339(7) 0.2327(10) 0.3889(4) 0.036(3) Uani 0.531(9) 1 d P B 1 H10F H 0.6380 0.2850 0.4161 0.055 Uiso 0.531(9) 1 calc PR B 1 H10G H 0.6791 0.2457 0.3798 0.055 Uiso 0.531(9) 1 calc PR B 1 H10H H 0.6388 0.1592 0.4030 0.055 Uiso 0.531(9) 1 calc PR B 1 C111 C 0.5223(6) 0.1511(5) 0.3227(4) 0.032(6) Uani 0.469(9) 1 d PG B 2 H11A H 0.5182 0.0749 0.3180 0.038 Uiso 0.469(9) 1 calc PR B 2 C112 C 0.5898(5) 0.1960(7) 0.3670(3) 0.029(3) Uani 0.469(9) 1 d PG B 2 H11B H 0.6320 0.1505 0.3926 0.035 Uiso 0.469(9) 1 calc PR B 2 C113 C 0.5957(5) 0.3076(7) 0.3739(3) 0.039(4) Uani 0.469(9) 1 d PG B 2 H11C H 0.6419 0.3383 0.4042 0.046 Uiso 0.469(9) 1 calc PR B 2 C114 C 0.5341(7) 0.3742(5) 0.3364(5) 0.049(5) Uani 0.469(9) 1 d PG B 2 H11D H 0.5381 0.4504 0.3411 0.059 Uiso 0.469(9) 1 calc PR B 2 C115 C 0.4665(6) 0.3292(7) 0.2921(4) 0.032(4) Uani 0.469(9) 1 d PG B 2 H11E H 0.4243 0.3747 0.2665 0.038 Uiso 0.469(9) 1 calc PR B 2 C116 C 0.4606(5) 0.2177(8) 0.2852(3) 0.030(3) Uani 0.469(9) 1 d PG B 2 C117 C 0.3886(9) 0.1679(12) 0.2397(5) 0.041(4) Uani 0.469(9) 1 d P B 2 H11F H 0.3514 0.2247 0.2165 0.062 Uiso 0.469(9) 1 calc PR B 2 H11G H 0.3579 0.1225 0.2529 0.062 Uiso 0.469(9) 1 calc PR B 2 H11H H 0.4084 0.1234 0.2193 0.062 Uiso 0.469(9) 1 calc PR B 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 0.02748(10) 0.01647(9) 0.01223(8) -0.00160(8) 0.01069(7) -0.00416(9) Se1 0.0319(4) 0.0287(3) 0.0207(3) -0.0058(2) 0.0101(3) -0.0016(3) Se2 0.0364(4) 0.0312(4) 0.0207(3) 0.0013(3) 0.0048(3) 0.0007(4) Se1A 0.052(3) 0.053(3) 0.054(3) -0.0031(18) 0.0210(18) 0.0010(19) Se2A 0.051(3) 0.049(3) 0.049(3) 0.0019(18) 0.0195(18) -0.0004(19) Se3A 0.017(3) 0.015(3) 0.020(3) -0.0055(18) 0.0061(19) 0.0119(18) O1 0.0295(19) 0.0189(17) 0.0141(16) -0.0029(13) 0.0120(15) -0.0045(14) O2 0.031(2) 0.0164(17) 0.0147(16) -0.0013(13) 0.0124(15) -0.0013(14) O3 0.0220(18) 0.0180(17) 0.0168(16) -0.0009(13) 0.0114(15) -0.0018(14) O4 0.031(2) 0.0208(18) 0.0252(18) -0.0016(14) 0.0191(16) -0.0019(15) N1 0.031(2) 0.019(2) 0.0141(19) -0.0059(16) 0.0121(18) -0.0039(18) C1 0.037(3) 0.018(3) 0.020(2) -0.008(2) 0.017(2) -0.005(2) C2 0.038(3) 0.019(2) 0.022(3) -0.002(2) 0.019(2) -0.004(2) C3 0.033(3) 0.023(3) 0.016(2) -0.002(2) 0.016(2) 0.001(2) C4 0.027(3) 0.021(3) 0.018(2) -0.001(2) 0.013(2) 0.000(2) C5 0.035(3) 0.021(3) 0.017(2) -0.002(2) 0.016(2) -0.005(2) C6 0.040(3) 0.029(3) 0.017(2) -0.005(2) 0.015(2) -0.002(2) C7 0.039(3) 0.023(3) 0.022(3) -0.009(2) 0.016(2) -0.008(2) C8 0.032(3) 0.022(3) 0.014(2) -0.004(2) 0.010(2) -0.008(2) C9 0.035(3) 0.017(3) 0.012(2) -0.0017(19) 0.012(2) -0.004(2) C10 0.031(3) 0.010(2) 0.013(2) 0.0010(18) 0.008(2) -0.004(2) C11 0.036(3) 0.017(3) 0.009(2) 0.0032(19) 0.013(2) -0.001(2) C12 0.030(3) 0.022(3) 0.017(2) 0.005(2) 0.015(2) 0.002(2) C13 0.030(3) 0.026(3) 0.017(2) 0.002(2) 0.011(2) -0.004(2) C14 0.042(3) 0.016(3) 0.014(2) -0.0038(19) 0.010(2) -0.008(2) C15 0.037(3) 0.014(2) 0.021(3) -0.004(2) 0.015(2) -0.010(2) C16 0.031(3) 0.014(3) 0.029(3) 0.004(2) 0.014(2) -0.003(2) C17 0.026(3) 0.013(2) 0.018(2) 0.0020(19) 0.008(2) 0.001(2) C18 0.027(3) 0.013(2) 0.029(3) 0.003(2) 0.017(2) 0.002(2) C19 0.031(3) 0.024(3) 0.043(3) 0.003(2) 0.024(3) 0.000(2) C20 0.027(3) 0.023(3) 0.040(3) 0.001(2) 0.017(3) -0.003(2) C21 0.033(3) 0.014(3) 0.025(3) -0.001(2) 0.008(2) -0.004(2) C22 0.028(3) 0.015(2) 0.018(2) -0.0037(19) 0.013(2) -0.001(2) C23 0.033(3) 0.022(3) 0.028(3) -0.006(2) 0.021(2) 0.002(2) C24 0.027(3) 0.017(3) 0.023(3) 0.003(2) 0.013(2) 0.000(2) C25 0.021(3) 0.027(3) 0.020(3) 0.002(2) 0.005(2) 0.001(2) C26 0.024(3) 0.021(3) 0.021(2) -0.002(2) 0.012(2) -0.002(2) C27 0.029(3) 0.018(3) 0.024(3) 0.003(2) 0.016(2) 0.004(2) C28 0.027(3) 0.017(2) 0.025(3) -0.006(2) 0.011(2) -0.004(2) C29 0.019(3) 0.025(3) 0.027(3) -0.001(2) 0.010(2) 0.000(2) C30 0.024(3) 0.020(3) 0.015(2) 0.001(2) 0.010(2) 0.000(2) C31 0.041(3) 0.021(3) 0.021(3) -0.004(2) 0.016(3) -0.008(2) C32 0.059(4) 0.037(3) 0.019(3) -0.010(2) 0.020(3) -0.014(3) C33 0.028(3) 0.016(2) 0.009(2) 0.0022(19) 0.006(2) -0.001(2) C34 0.040(3) 0.019(3) 0.025(3) -0.002(2) 0.014(2) 0.006(2) C35 0.040(3) 0.014(2) 0.032(3) 0.001(2) 0.019(3) -0.004(2) C36 0.051(4) 0.026(3) 0.013(2) -0.002(2) 0.004(3) 0.002(3) C37 0.031(3) 0.024(3) 0.020(3) -0.001(2) 0.012(2) -0.001(2) C38 0.041(3) 0.021(3) 0.013(2) 0.000(2) 0.011(2) 0.002(2) C39 0.043(3) 0.016(3) 0.029(3) 0.000(2) 0.014(3) -0.001(2) C40 0.037(3) 0.024(3) 0.035(3) -0.006(2) 0.005(3) -0.002(3) C41 0.032(3) 0.017(3) 0.021(2) 0.002(2) 0.015(2) 0.000(2) C42 0.058(4) 0.025(3) 0.029(3) -0.012(2) 0.021(3) -0.005(3) C43 0.036(3) 0.035(3) 0.029(3) -0.002(2) 0.015(3) -0.010(3) C44 0.027(3) 0.022(3) 0.023(3) 0.002(2) 0.018(2) 0.000(2) C45 0.047(3) 0.025(3) 0.020(2) 0.002(2) 0.017(2) 0.002(3) C46 0.042(4) 0.050(4) 0.023(3) 0.014(3) 0.017(3) 0.027(3) C47 0.056(4) 0.051(4) 0.041(3) 0.005(3) 0.043(3) 0.003(3) C48 0.031(3) 0.024(3) 0.019(2) 0.003(2) 0.013(2) 0.003(2) C49 0.044(4) 0.039(3) 0.043(3) 0.001(3) 0.033(3) -0.004(3) C50 0.037(3) 0.059(4) 0.018(2) 0.000(3) 0.014(2) 0.005(3) C51 0.078(5) 0.043(4) 0.031(3) 0.010(3) 0.038(3) 0.010(3) C52 0.042(3) 0.030(3) 0.027(3) 0.011(2) 0.022(3) 0.013(3) C53 0.048(4) 0.044(4) 0.032(3) -0.004(3) 0.025(3) 0.010(3) C54 0.041(4) 0.060(4) 0.053(4) -0.004(3) 0.021(3) -0.012(3) C55 0.035(3) 0.029(3) 0.023(3) -0.008(2) 0.017(3) 0.002(2) C56 0.027(3) 0.031(3) 0.041(3) -0.011(3) 0.017(3) 0.001(2) C57 0.035(3) 0.025(3) 0.033(3) -0.006(2) 0.018(3) -0.002(2) C58 0.035(3) 0.019(3) 0.029(3) 0.001(2) 0.020(3) 0.000(2) C101 0.045(10) 0.013(9) 0.029(6) 0.006(6) 0.023(7) 0.003(7) C102 0.021(7) 0.030(7) 0.031(8) -0.002(6) 0.009(6) -0.009(6) C103 0.025(6) 0.043(7) 0.025(6) 0.000(5) 0.012(5) 0.003(5) C104 0.044(8) 0.021(7) 0.040(7) 0.002(6) 0.033(6) 0.000(6) C105 0.032(9) 0.026(7) 0.045(8) -0.006(7) 0.027(7) 0.002(7) C106 0.025(6) 0.028(7) 0.021(5) 0.000(5) 0.017(5) 0.004(5) C107 0.040(8) 0.044(8) 0.027(6) -0.008(5) 0.017(6) 0.001(6) C111 0.016(8) 0.040(15) 0.042(9) 0.010(8) 0.017(7) 0.003(8) C112 0.030(8) 0.034(8) 0.025(8) -0.003(6) 0.014(7) -0.003(6) C113 0.043(9) 0.043(8) 0.037(8) -0.016(7) 0.025(7) -0.012(7) C114 0.067(12) 0.033(9) 0.064(11) 0.008(9) 0.044(10) 0.009(9) C115 0.042(11) 0.017(7) 0.057(12) 0.009(8) 0.041(9) 0.012(8) C116 0.027(8) 0.041(9) 0.028(7) -0.002(6) 0.018(6) -0.011(6) C117 0.037(9) 0.053(10) 0.035(9) 0.004(7) 0.018(7) -0.009(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag U1 O3 2.119(3) . ? U1 O1 2.132(3) . ? U1 O2 2.155(3) . ? U1 O4 2.540(3) . ? U1 N1 2.591(4) . ? U1 Se1 2.9131(7) . ? U1 Se3A 2.977(8) 3_666 ? U1 Se1A 3.048(13) . ? U1 Se2 3.1775(9) . ? Se1 Se2 2.2882(9) . ? Se2 Se2 2.4198(14) 3_666 ? Se1A Se3A 1.195(14) 3_666 ? Se1A Se2A 1.950(17) 3_666 ? Se1A Se2A 2.274(8) . ? Se2A Se3A 1.588(15) 3_666 ? Se2A Se2A 1.77(2) 3_666 ? Se2A Se1A 1.950(17) 3_666 ? Se2A Se3A 2.286(9) . ? Se3A Se1A 1.195(14) 3_666 ? Se3A Se2A 1.588(15) 3_666 ? Se3A U1 2.977(8) 3_666 ? O1 C3 1.357(5) . ? O2 C10 1.358(5) . ? O3 C17 1.364(5) . ? O4 C55 1.432(5) . ? O4 C58 1.459(5) . ? N1 C15 1.486(6) . ? N1 C8 1.495(6) . ? N1 C1 1.509(6) . ? C1 C2 1.500(6) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.387(6) . ? C2 C3 1.404(6) . ? C3 C4 1.415(6) . ? C4 C5 1.396(6) . ? C4 C22 1.523(6) . ? C5 C6 1.390(6) . ? C5 H5A 0.9500 . ? C6 C7 1.380(7) . ? C6 C32 1.512(6) . ? C7 H7A 0.9500 . ? C8 C9 1.500(6) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.375(7) . ? C9 C10 1.414(6) . ? C10 C11 1.416(6) . ? C11 C12 1.387(6) . ? C11 C33 1.539(6) . ? C12 C13 1.382(6) . ? C12 H12A 0.9500 . ? C13 C14 1.386(7) . ? C13 C43 1.502(7) . ? C14 H14A 0.9500 . ? C15 C16 1.501(7) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C21 1.386(7) . ? C16 C17 1.400(6) . ? C17 C18 1.404(6) . ? C18 C19 1.391(7) . ? C18 C44 1.528(6) . ? C19 C20 1.387(7) . ? C19 H19A 0.9500 . ? C20 C21 1.382(7) . ? C20 C54 1.505(7) . ? C21 H21A 0.9500 . ? C22 C26 1.540(6) . ? C22 C30 1.542(6) . ? C22 C27 1.546(6) . ? C23 C31 1.525(7) . ? C23 C26 1.529(6) . ? C23 C28 1.550(6) . ? C23 H23A 1.0000 . ? C24 C28 1.522(6) . ? C24 C30 1.529(6) . ? C24 C29 1.531(6) . ? C24 H24A 1.0000 . ? C25 C27 1.524(6) . ? C25 C31 1.526(7) . ? C25 C29 1.535(6) . ? 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 C38 1.540(6) . ? C33 C41 1.545(6) . ? C33 C37 1.553(6) . ? C34 C42 1.521(7) . ? C34 C37 1.522(6) . ? C34 C39 1.527(7) . ? C34 H34A 1.0000 . ? C35 C41 1.521(6) . ? C35 C40 1.521(7) . ? C35 C39 1.526(7) . ? C35 H35A 1.0000 . ? C36 C42 1.528(7) . ? C36 C40 1.531(7) . ? C36 C38 1.533(7) . ? 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 C48 1.534(6) . ? C44 C49 1.542(6) . ? C44 C52 1.548(7) . ? C45 C53 1.519(7) . ? C45 C48 1.527(6) . ? C45 C50 1.531(7) . ? C45 H45A 1.0000 . ? C46 C51 1.525(7) . ? C46 C50 1.526(8) . ? C46 C52 1.529(7) . ? C46 H46A 1.0000 . ? C47 C51 1.506(8) . ? C47 C53 1.511(8) . ? C47 C49 1.522(7) . ? 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 1.506(7) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.521(7) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.495(7) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C101 H10A 0.9500 . ? C102 C103 1.3900 . ? C102 H10B 0.9500 . ? C103 C104 1.3900 . ? C103 H10C 0.9500 . ? C104 C105 1.3900 . ? C104 H10D 0.9500 . ? C105 C106 1.3900 . ? C105 H10E 0.9500 . ? C106 C107 1.468(12) . ? C107 H10F 0.9800 . ? C107 H10G 0.9800 . ? C107 H10H 0.9800 . ? C111 C112 1.3900 . ? C111 C116 1.3900 . ? C111 H11A 0.9500 . ? C112 C113 1.3900 . ? C112 H11B 0.9500 . ? C113 C114 1.3900 . ? C113 H11C 0.9500 . ? C114 C115 1.3900 . ? C114 H11D 0.9500 . ? C115 C116 1.3900 . ? C115 H11E 0.9500 . ? C116 C117 1.467(14) . ? C117 H11F 0.9800 . ? C117 H11G 0.9800 . ? C117 H11H 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 O3 U1 O1 150.35(11) . . ? O3 U1 O2 91.96(11) . . ? O1 U1 O2 91.63(11) . . ? O3 U1 O4 78.38(11) . . ? O1 U1 O4 86.95(11) . . ? O2 U1 O4 156.73(11) . . ? O3 U1 N1 76.37(11) . . ? O1 U1 N1 75.74(11) . . ? O2 U1 N1 77.40(12) . . ? O4 U1 N1 79.75(11) . . ? O3 U1 Se1 103.59(8) . . ? O1 U1 Se1 106.06(8) . . ? O2 U1 Se1 84.41(8) . . ? O4 U1 Se1 118.30(7) . . ? N1 U1 Se1 161.78(9) . . ? O3 U1 Se3A 97.54(18) . 3_666 ? O1 U1 Se3A 108.51(18) . 3_666 ? O2 U1 Se3A 111.2(2) . 3_666 ? O4 U1 Se3A 91.2(2) . 3_666 ? N1 U1 Se3A 169.9(2) . 3_666 ? Se1 U1 Se3A 27.13(19) . 3_666 ? O3 U1 Se1A 117.3(3) . . ? O1 U1 Se1A 91.3(3) . . ? O2 U1 Se1A 97.61(19) . . ? O4 U1 Se1A 105.64(19) . . ? N1 U1 Se1A 165.8(3) . . ? Se1 U1 Se1A 19.5(2) . . ? Se3A U1 Se1A 22.8(3) 3_666 . ? O3 U1 Se2 97.28(8) . . ? O1 U1 Se2 103.46(8) . . ? O2 U1 Se2 128.21(8) . . ? O4 U1 Se2 74.46(7) . . ? N1 U1 Se2 154.20(9) . . ? Se1 U1 Se2 43.868(19) . . ? Se3A U1 Se2 17.13(17) 3_666 . ? Se1A U1 Se2 34.3(2) . . ? Se2 Se1 U1 74.22(2) . . ? Se1 Se2 Se2 101.01(4) . 3_666 ? Se1 Se2 U1 61.91(2) . . ? Se2 Se2 U1 101.64(3) 3_666 . ? Se3A Se1A Se2A 89.9(9) 3_666 3_666 ? Se2A Se1A Se2A 48.7(6) 3_666 . ? Se3A Se1A U1 75.2(7) 3_666 . ? Se2A Se1A U1 95.8(6) 3_666 . ? Se2A Se1A U1 86.0(5) . . ? Se3A Se2A Se2A 85.8(8) 3_666 3_666 ? Se3A Se2A Se1A 160.7(10) 3_666 3_666 ? Se2A Se2A Se1A 75.3(7) 3_666 3_666 ? Se2A Se2A Se1A 56.0(6) 3_666 . ? Se1A Se2A Se1A 131.3(6) 3_666 . ? Se3A Se2A Se3A 129.6(7) 3_666 . ? Se1A Se2A Se3A 99.9(5) . . ? Se1A Se3A Se2A 108.7(10) 3_666 3_666 ? Se1A Se3A Se2A 58.5(8) 3_666 . ? Se2A Se3A Se2A 50.4(7) 3_666 . ? Se1A Se3A U1 81.9(7) 3_666 3_666 ? Se2A Se3A U1 102.9(6) 3_666 3_666 ? Se2A Se3A U1 90.9(4) . 3_666 ? C3 O1 U1 143.0(3) . . ? C10 O2 U1 137.0(3) . . ? C17 O3 U1 143.2(3) . . ? C55 O4 C58 108.4(3) . . ? C55 O4 U1 124.2(3) . . ? C58 O4 U1 122.3(3) . . ? C15 N1 C8 110.7(4) . . ? C15 N1 C1 104.9(3) . . ? C8 N1 C1 108.0(3) . . ? C15 N1 U1 111.1(3) . . ? C8 N1 U1 113.2(3) . . ? C1 N1 U1 108.6(3) . . ? C2 C1 N1 116.0(4) . . ? 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 119.8(4) . . ? C7 C2 C1 119.3(4) . . ? C3 C2 C1 120.9(4) . . ? O1 C3 C2 117.2(4) . . ? O1 C3 C4 122.1(4) . . ? C2 C3 C4 120.8(4) . . ? C5 C4 C3 116.2(4) . . ? C5 C4 C22 122.1(4) . . ? C3 C4 C22 121.7(4) . . ? C6 C5 C4 123.9(4) . . ? C6 C5 H5A 118.1 . . ? C4 C5 H5A 118.1 . . ? C7 C6 C5 118.0(4) . . ? C7 C6 C32 121.2(4) . . ? C5 C6 C32 120.7(4) . . ? C6 C7 C2 121.1(5) . . ? C6 C7 H7A 119.5 . . ? C2 C7 H7A 119.5 . . ? N1 C8 C9 119.0(4) . . ? N1 C8 H8A 107.6 . . ? C9 C8 H8A 107.6 . . ? N1 C8 H8B 107.6 . . ? C9 C8 H8B 107.6 . . ? H8A C8 H8B 107.0 . . ? C14 C9 C10 119.6(4) . . ? C14 C9 C8 120.3(4) . . ? C10 C9 C8 119.7(4) . . ? O2 C10 C9 117.8(4) . . ? O2 C10 C11 122.8(4) . . ? C9 C10 C11 119.4(4) . . ? C12 C11 C10 116.8(4) . . ? C12 C11 C33 121.4(4) . . ? C10 C11 C33 121.7(4) . . ? C13 C12 C11 124.6(5) . . ? C13 C12 H12A 117.7 . . ? C11 C12 H12A 117.7 . . ? C12 C13 C14 116.6(5) . . ? C12 C13 C43 123.2(5) . . ? C14 C13 C43 120.2(4) . . ? C9 C14 C13 122.3(4) . . ? C9 C14 H14A 118.8 . . ? C13 C14 H14A 118.8 . . ? N1 C15 C16 117.8(4) . . ? N1 C15 H15A 107.9 . . ? C16 C15 H15A 107.9 . . ? N1 C15 H15B 107.9 . . ? C16 C15 H15B 107.9 . . ? H15A C15 H15B 107.2 . . ? C21 C16 C17 119.6(5) . . ? C21 C16 C15 119.3(4) . . ? C17 C16 C15 120.8(4) . . ? O3 C17 C16 116.7(4) . . ? O3 C17 C18 122.2(4) . . ? C16 C17 C18 121.2(4) . . ? C19 C18 C17 116.4(4) . . ? C19 C18 C44 121.7(4) . . ? C17 C18 C44 122.0(4) . . ? C20 C19 C18 123.8(5) . . ? C20 C19 H19A 118.1 . . ? C18 C19 H19A 118.1 . . ? C21 C20 C19 118.1(5) . . ? C21 C20 C54 121.2(5) . . ? C19 C20 C54 120.6(5) . . ? C20 C21 C16 120.9(5) . . ? C20 C21 H21A 119.6 . . ? C16 C21 H21A 119.6 . . ? C4 C22 C26 110.1(4) . . ? C4 C22 C30 112.0(4) . . ? C26 C22 C30 107.2(4) . . ? C4 C22 C27 111.4(4) . . ? C26 C22 C27 109.1(4) . . ? C30 C22 C27 106.9(4) . . ? C31 C23 C26 109.5(4) . . ? C31 C23 C28 109.5(4) . . ? C26 C23 C28 109.0(4) . . ? C31 C23 H23A 109.6 . . ? C26 C23 H23A 109.6 . . ? C28 C23 H23A 109.6 . . ? C28 C24 C30 109.8(4) . . ? C28 C24 C29 109.4(4) . . ? C30 C24 C29 109.7(4) . . ? C28 C24 H24A 109.3 . . ? C30 C24 H24A 109.3 . . ? C29 C24 H24A 109.3 . . ? C27 C25 C31 109.8(4) . . ? C27 C25 C29 109.1(4) . . ? C31 C25 C29 108.9(4) . . ? C27 C25 H25A 109.7 . . ? C31 C25 H25A 109.7 . . ? C29 C25 H25A 109.7 . . ? C23 C26 C22 111.3(4) . . ? 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 . . ? C25 C27 C22 111.4(4) . . ? C25 C27 H27A 109.4 . . ? C22 C27 H27A 109.4 . . ? C25 C27 H27B 109.4 . . ? C22 C27 H27B 109.4 . . ? H27A C27 H27B 108.0 . . ? C24 C28 C23 108.7(4) . . ? C24 C28 H28A 109.9 . . ? C23 C28 H28A 109.9 . . ? C24 C28 H28B 109.9 . . ? C23 C28 H28B 109.9 . . ? H28A C28 H28B 108.3 . . ? C24 C29 C25 109.4(4) . . ? C24 C29 H29A 109.8 . . ? C25 C29 H29A 109.8 . . ? C24 C29 H29B 109.8 . . ? C25 C29 H29B 109.8 . . ? H29A C29 H29B 108.2 . . ? C24 C30 C22 111.4(4) . . ? C24 C30 H30A 109.4 . . ? C22 C30 H30A 109.4 . . ? C24 C30 H30B 109.4 . . ? C22 C30 H30B 109.4 . . ? H30A C30 H30B 108.0 . . ? C23 C31 C25 110.2(4) . . ? C23 C31 H31A 109.6 . . ? C25 C31 H31A 109.6 . . ? C23 C31 H31B 109.6 . . ? C25 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 C38 112.4(4) . . ? C11 C33 C41 110.2(4) . . ? C38 C33 C41 108.8(4) . . ? C11 C33 C37 111.7(4) . . ? C38 C33 C37 106.0(4) . . ? C41 C33 C37 107.5(4) . . ? C42 C34 C37 109.4(4) . . ? C42 C34 C39 109.2(4) . . ? C37 C34 C39 110.3(4) . . ? C42 C34 H34A 109.3 . . ? C37 C34 H34A 109.3 . . ? C39 C34 H34A 109.3 . . ? C41 C35 C40 109.0(4) . . ? C41 C35 C39 110.0(4) . . ? C40 C35 C39 109.5(4) . . ? C41 C35 H35A 109.4 . . ? C40 C35 H35A 109.4 . . ? C39 C35 H35A 109.4 . . ? C42 C36 C40 109.6(4) . . ? C42 C36 C38 109.4(4) . . ? C40 C36 C38 110.1(4) . . ? C42 C36 H36A 109.2 . . ? C40 C36 H36A 109.2 . . ? C38 C36 H36A 109.2 . . ? C34 C37 C33 111.6(4) . . ? 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 . . ? C36 C38 C33 110.6(4) . . ? C36 C38 H38A 109.5 . . ? C33 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 108.1 . . ? C35 C39 C34 109.3(4) . . ? C35 C39 H39A 109.8 . . ? C34 C39 H39A 109.8 . . ? C35 C39 H39B 109.8 . . ? C34 C39 H39B 109.8 . . ? H39A C39 H39B 108.3 . . ? C35 C40 C36 109.4(4) . . ? C35 C40 H40A 109.8 . . ? C36 C40 H40A 109.8 . . ? C35 C40 H40B 109.8 . . ? C36 C40 H40B 109.8 . . ? H40A C40 H40B 108.2 . . ? C35 C41 C33 111.6(4) . . ? C35 C41 H41A 109.3 . . ? C33 C41 H41A 109.3 . . ? C35 C41 H41B 109.3 . . ? C33 C41 H41B 109.3 . . ? H41A C41 H41B 108.0 . . ? C34 C42 C36 108.9(4) . . ? C34 C42 H42A 109.9 . . ? C36 C42 H42A 109.9 . . ? C34 C42 H42B 109.9 . . ? C36 C42 H42B 109.9 . . ? 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 C48 110.4(4) . . ? C18 C44 C49 112.9(4) . . ? C48 C44 C49 106.8(4) . . ? C18 C44 C52 110.1(4) . . ? C48 C44 C52 109.6(4) . . ? C49 C44 C52 106.9(4) . . ? C53 C45 C48 109.9(4) . . ? C53 C45 C50 109.1(4) . . ? C48 C45 C50 109.1(4) . . ? C53 C45 H45A 109.5 . . ? C48 C45 H45A 109.5 . . ? C50 C45 H45A 109.5 . . ? C51 C46 C50 108.5(4) . . ? C51 C46 C52 110.3(5) . . ? C50 C46 C52 109.6(4) . . ? C51 C46 H46A 109.5 . . ? C50 C46 H46A 109.5 . . ? C52 C46 H46A 109.5 . . ? C51 C47 C53 109.4(5) . . ? C51 C47 C49 110.0(5) . . ? C53 C47 C49 110.7(5) . . ? C51 C47 H47A 108.9 . . ? C53 C47 H47A 108.9 . . ? C49 C47 H47A 108.9 . . ? C45 C48 C44 111.2(4) . . ? C45 C48 H48A 109.4 . . ? C44 C48 H48A 109.4 . . ? C45 C48 H48B 109.4 . . ? C44 C48 H48B 109.4 . . ? H48A C48 H48B 108.0 . . ? C47 C49 C44 111.1(4) . . ? C47 C49 H49A 109.4 . . ? C44 C49 H49A 109.4 . . ? C47 C49 H49B 109.4 . . ? C44 C49 H49B 109.4 . . ? H49A C49 H49B 108.0 . . ? C46 C50 C45 109.7(5) . . ? C46 C50 H50A 109.7 . . ? C45 C50 H50A 109.7 . . ? C46 C50 H50B 109.7 . . ? C45 C50 H50B 109.7 . . ? H50A C50 H50B 108.2 . . ? C47 C51 C46 109.2(4) . . ? C47 C51 H51A 109.8 . . ? C46 C51 H51A 109.8 . . ? C47 C51 H51B 109.8 . . ? C46 C51 H51B 109.8 . . ? H51A C51 H51B 108.3 . . ? C46 C52 C44 110.2(4) . . ? C46 C52 H52A 109.6 . . ? C44 C52 H52A 109.6 . . ? C46 C52 H52B 109.6 . . ? C44 C52 H52B 109.6 . . ? H52A C52 H52B 108.1 . . ? C47 C53 C45 108.7(4) . . ? C47 C53 H53A 109.9 . . ? C45 C53 H53A 109.9 . . ? C47 C53 H53B 109.9 . . ? C45 C53 H53B 109.9 . . ? H53A C53 H53B 108.3 . . ? 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 C56 106.7(4) . . ? O4 C55 H55A 110.4 . . ? C56 C55 H55A 110.4 . . ? O4 C55 H55B 110.4 . . ? C56 C55 H55B 110.4 . . ? H55A C55 H55B 108.6 . . ? C55 C56 C57 102.2(4) . . ? C55 C56 H56A 111.3 . . ? C57 C56 H56A 111.3 . . ? C55 C56 H56B 111.3 . . ? C57 C56 H56B 111.3 . . ? H56A C56 H56B 109.2 . . ? C58 C57 C56 101.0(4) . . ? C58 C57 H57A 111.6 . . ? C56 C57 H57A 111.6 . . ? C58 C57 H57B 111.6 . . ? C56 C57 H57B 111.6 . . ? H57A C57 H57B 109.4 . . ? O4 C58 C57 104.7(4) . . ? O4 C58 H58A 110.8 . . ? C57 C58 H58A 110.8 . . ? O4 C58 H58B 110.8 . . ? C57 C58 H58B 110.8 . . ? H58A C58 H58B 108.9 . . ? C102 C101 C106 120.0 . . ? C102 C101 H10A 120.0 . . ? C106 C101 H10A 120.0 . . ? C101 C102 C103 120.0 . . ? C101 C102 H10B 120.0 . . ? C103 C102 H10B 120.0 . . ? C104 C103 C102 120.0 . . ? C104 C103 H10C 120.0 . . ? C102 C103 H10C 120.0 . . ? C103 C104 C105 120.0 . . ? C103 C104 H10D 120.0 . . ? C105 C104 H10D 120.0 . . ? C104 C105 C106 120.0 . . ? C104 C105 H10E 120.0 . . ? C106 C105 H10E 120.0 . . ? C105 C106 C101 120.0 . . ? C105 C106 C107 120.2(7) . . ? C101 C106 C107 119.7(7) . . ? C112 C111 C116 120.0 . . ? C112 C111 H11A 120.0 . . ? C116 C111 H11A 120.0 . . ? C113 C112 C111 120.0 . . ? C113 C112 H11B 120.0 . . ? C111 C112 H11B 120.0 . . ? C112 C113 C114 120.0 . . ? C112 C113 H11C 120.0 . . ? C114 C113 H11C 120.0 . . ? C115 C114 C113 120.0 . . ? C115 C114 H11D 120.0 . . ? C113 C114 H11D 120.0 . . ? C116 C115 C114 120.0 . . ? C116 C115 H11E 120.0 . . ? C114 C115 H11E 120.0 . . ? C115 C116 C111 120.0 . . ? C115 C116 C117 121.1(8) . . ? C111 C116 C117 118.9(8) . . ? C116 C117 H11F 109.5 . . ? C116 C117 H11G 109.5 . . ? H11F C117 H11G 109.5 . . ? C116 C117 H11H 109.5 . . ? H11F C117 H11H 109.5 . . ? H11G C117 H11H 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 Se1 Se2 86.37(9) . . . . ? O1 U1 Se1 Se2 -92.87(9) . . . . ? O2 U1 Se1 Se2 177.04(8) . . . . ? O4 U1 Se1 Se2 2.41(8) . . . . ? N1 U1 Se1 Se2 174.0(3) . . . . ? Se3A U1 Se1 Se2 6.5(3) 3_666 . . . ? Se1A U1 Se1 Se2 -50.6(7) . . . . ? U1 Se1 Se2 Se2 97.43(3) . . . 3_666 ? O3 U1 Se2 Se1 -102.06(8) . . . . ? O1 U1 Se2 Se1 99.29(8) . . . . ? O2 U1 Se2 Se1 -3.75(10) . . . . ? O4 U1 Se2 Se1 -177.80(7) . . . . ? N1 U1 Se2 Se1 -175.70(19) . . . . ? Se3A U1 Se2 Se1 -10.1(6) 3_666 . . . ? Se1A U1 Se2 Se1 27.3(4) . . . . ? O3 U1 Se2 Se2 161.57(9) . . . 3_666 ? O1 U1 Se2 Se2 2.92(9) . . . 3_666 ? O2 U1 Se2 Se2 -100.12(11) . . . 3_666 ? O4 U1 Se2 Se2 85.83(8) . . . 3_666 ? N1 U1 Se2 Se2 87.93(19) . . . 3_666 ? Se1 U1 Se2 Se2 -96.37(4) . . . 3_666 ? Se3A U1 Se2 Se2 -106.4(6) 3_666 . . 3_666 ? Se1A U1 Se2 Se2 -69.0(4) . . . 3_666 ? O3 U1 Se1A Se3A 32.2(8) . . . 3_666 ? O1 U1 Se1A Se3A -139.8(8) . . . 3_666 ? O2 U1 Se1A Se3A 128.4(7) . . . 3_666 ? O4 U1 Se1A Se3A -52.6(8) . . . 3_666 ? N1 U1 Se1A Se3A -163.3(5) . . . 3_666 ? Se1 U1 Se1A Se3A 80.5(11) . . . 3_666 ? Se2 U1 Se1A Se3A -27.5(5) . . . 3_666 ? O3 U1 Se1A Se2A 120.6(6) . . . 3_666 ? O1 U1 Se1A Se2A -51.4(6) . . . 3_666 ? O2 U1 Se1A Se2A -143.2(6) . . . 3_666 ? O4 U1 Se1A Se2A 35.8(7) . . . 3_666 ? N1 U1 Se1A Se2A -74.9(10) . . . 3_666 ? Se1 U1 Se1A Se2A 168.9(12) . . . 3_666 ? Se3A U1 Se1A Se2A 88.4(9) 3_666 . . 3_666 ? Se2 U1 Se1A Se2A 60.9(5) . . . 3_666 ? O3 U1 Se1A Se2A 72.8(4) . . . . ? O1 U1 Se1A Se2A -99.2(4) . . . . ? O2 U1 Se1A Se2A 169.0(4) . . . . ? O4 U1 Se1A Se2A -12.0(5) . . . . ? N1 U1 Se1A Se2A -122.7(8) . . . . ? Se1 U1 Se1A Se2A 121.1(9) . . . . ? Se3A U1 Se1A Se2A 40.6(7) 3_666 . . . ? Se2 U1 Se1A Se2A 13.2(3) . . . . ? Se2A Se1A Se2A Se3A -173.4(17) 3_666 . . 3_666 ? U1 Se1A Se2A Se3A -72.1(9) . . . 3_666 ? Se3A Se1A Se2A Se2A 173.4(17) 3_666 . . 3_666 ? U1 Se1A Se2A Se2A 101.3(10) . . . 3_666 ? Se3A Se1A Se2A Se1A 173.4(17) 3_666 . . 3_666 ? Se2A Se1A Se2A Se1A -0.002(2) 3_666 . . 3_666 ? U1 Se1A Se2A Se1A 101.3(10) . . . 3_666 ? Se3A Se1A Se2A Se3A 175.7(11) 3_666 . . . ? Se2A Se1A Se2A Se3A 2.3(6) 3_666 . . . ? U1 Se1A Se2A Se3A 103.6(5) . . . . ? Se3A Se2A Se3A Se1A -173.9(15) 3_666 . . 3_666 ? Se2A Se2A Se3A Se1A -173.9(15) 3_666 . . 3_666 ? Se1A Se2A Se3A Se1A -176.7(8) . . . 3_666 ? Se3A Se2A Se3A Se2A -0.003(3) 3_666 . . 3_666 ? Se1A Se2A Se3A Se2A 173.9(15) 3_666 . . 3_666 ? Se1A Se2A Se3A Se2A -2.8(7) . . . 3_666 ? Se3A Se2A Se3A U1 106.1(10) 3_666 . . 3_666 ? Se2A Se2A Se3A U1 106.1(10) 3_666 . . 3_666 ? Se1A Se2A Se3A U1 -80.0(8) 3_666 . . 3_666 ? Se1A Se2A Se3A U1 103.3(6) . . . 3_666 ? O3 U1 O1 C3 39.4(6) . . . . ? O2 U1 O1 C3 -57.5(5) . . . . ? O4 U1 O1 C3 99.3(5) . . . . ? N1 U1 O1 C3 19.1(5) . . . . ? Se1 U1 O1 C3 -142.1(4) . . . . ? Se3A U1 O1 C3 -170.5(5) 3_666 . . . ? Se1A U1 O1 C3 -155.1(5) . . . . ? Se2 U1 O1 C3 172.5(4) . . . . ? O3 U1 O2 C10 -34.2(4) . . . . ? O1 U1 O2 C10 116.3(4) . . . . ? O4 U1 O2 C10 30.2(5) . . . . ? N1 U1 O2 C10 41.3(4) . . . . ? Se1 U1 O2 C10 -137.7(4) . . . . ? Se3A U1 O2 C10 -133.1(4) 3_666 . . . ? Se1A U1 O2 C10 -152.2(4) . . . . ? Se2 U1 O2 C10 -135.1(3) . . . . ? O1 U1 O3 C17 -47.5(6) . . . . ? O2 U1 O3 C17 49.3(5) . . . . ? O4 U1 O3 C17 -109.4(5) . . . . ? N1 U1 O3 C17 -27.2(4) . . . . ? Se1 U1 O3 C17 134.0(4) . . . . ? Se3A U1 O3 C17 160.9(5) 3_666 . . . ? Se1A U1 O3 C17 148.9(5) . . . . ? Se2 U1 O3 C17 178.2(4) . . . . ? O3 U1 O4 C55 -177.3(3) . . . . ? O1 U1 O4 C55 28.6(3) . . . . ? O2 U1 O4 C55 115.6(4) . . . . ? N1 U1 O4 C55 104.7(3) . . . . ? Se1 U1 O4 C55 -78.0(3) . . . . ? Se3A U1 O4 C55 -79.8(4) 3_666 . . . ? Se1A U1 O4 C55 -61.9(4) . . . . ? Se2 U1 O4 C55 -76.3(3) . . . . ? O3 U1 O4 C58 -25.4(3) . . . . ? O1 U1 O4 C58 -179.5(3) . . . . ? O2 U1 O4 C58 -92.5(4) . . . . ? N1 U1 O4 C58 -103.4(3) . . . . ? Se1 U1 O4 C58 73.9(3) . . . . ? Se3A U1 O4 C58 72.0(3) 3_666 . . . ? Se1A U1 O4 C58 90.0(4) . . . . ? Se2 U1 O4 C58 75.6(3) . . . . ? O3 U1 N1 C15 -22.5(3) . . . . ? O1 U1 N1 C15 147.4(3) . . . . ? O2 U1 N1 C15 -117.6(3) . . . . ? O4 U1 N1 C15 57.9(3) . . . . ? Se1 U1 N1 C15 -114.6(3) . . . . ? Se3A U1 N1 C15 31.2(11) 3_666 . . . ? Se1A U1 N1 C15 171.7(8) . . . . ? Se2 U1 N1 C15 55.9(4) . . . . ? O3 U1 N1 C8 102.8(3) . . . . ? O1 U1 N1 C8 -87.3(3) . . . . ? O2 U1 N1 C8 7.6(3) . . . . ? O4 U1 N1 C8 -176.8(3) . . . . ? Se1 U1 N1 C8 10.7(5) . . . . ? Se3A U1 N1 C8 156.5(9) 3_666 . . . ? Se1A U1 N1 C8 -63.0(9) . . . . ? Se2 U1 N1 C8 -178.8(2) . . . . ? O3 U1 N1 C1 -137.3(3) . . . . ? O1 U1 N1 C1 32.6(3) . . . . ? O2 U1 N1 C1 127.6(3) . . . . ? O4 U1 N1 C1 -56.9(3) . . . . ? Se1 U1 N1 C1 130.6(3) . . . . ? Se3A U1 N1 C1 -83.6(10) 3_666 . . . ? Se1A U1 N1 C1 56.9(9) . . . . ? Se2 U1 N1 C1 -58.9(4) . . . . ? C15 N1 C1 C2 171.8(4) . . . . ? C8 N1 C1 C2 53.7(5) . . . . ? U1 N1 C1 C2 -69.4(4) . . . . ? N1 C1 C2 C7 -126.3(5) . . . . ? N1 C1 C2 C3 55.4(6) . . . . ? U1 O1 C3 C2 -40.4(7) . . . . ? U1 O1 C3 C4 139.0(4) . . . . ? C7 C2 C3 O1 -176.5(4) . . . . ? C1 C2 C3 O1 1.8(7) . . . . ? C7 C2 C3 C4 4.1(8) . . . . ? C1 C2 C3 C4 -177.6(4) . . . . ? O1 C3 C4 C5 174.5(4) . . . . ? C2 C3 C4 C5 -6.1(7) . . . . ? O1 C3 C4 C22 -7.5(7) . . . . ? C2 C3 C4 C22 171.9(4) . . . . ? C3 C4 C5 C6 3.2(7) . . . . ? C22 C4 C5 C6 -174.7(5) . . . . ? C4 C5 C6 C7 1.8(8) . . . . ? C4 C5 C6 C32 179.3(5) . . . . ? C5 C6 C7 C2 -4.1(8) . . . . ? C32 C6 C7 C2 178.5(5) . . . . ? C3 C2 C7 C6 1.2(8) . . . . ? C1 C2 C7 C6 -177.1(5) . . . . ? C15 N1 C8 C9 74.5(5) . . . . ? C1 N1 C8 C9 -171.2(4) . . . . ? U1 N1 C8 C9 -51.0(5) . . . . ? N1 C8 C9 C14 -123.5(5) . . . . ? N1 C8 C9 C10 64.7(6) . . . . ? U1 O2 C10 C9 -43.8(6) . . . . ? U1 O2 C10 C11 136.2(4) . . . . ? C14 C9 C10 O2 171.6(4) . . . . ? C8 C9 C10 O2 -16.5(6) . . . . ? C14 C9 C10 C11 -8.4(6) . . . . ? C8 C9 C10 C11 163.5(4) . . . . ? O2 C10 C11 C12 -171.9(4) . . . . ? C9 C10 C11 C12 8.1(6) . . . . ? O2 C10 C11 C33 11.9(6) . . . . ? C9 C10 C11 C33 -168.1(4) . . . . ? C10 C11 C12 C13 -2.0(7) . . . . ? C33 C11 C12 C13 174.2(4) . . . . ? C11 C12 C13 C14 -3.9(7) . . . . ? C11 C12 C13 C43 175.6(4) . . . . ? C10 C9 C14 C13 2.4(7) . . . . ? C8 C9 C14 C13 -169.5(4) . . . . ? C12 C13 C14 C9 3.7(7) . . . . ? C43 C13 C14 C9 -175.8(4) . . . . ? C8 N1 C15 C16 -64.9(5) . . . . ? C1 N1 C15 C16 178.9(4) . . . . ? U1 N1 C15 C16 61.8(5) . . . . ? N1 C15 C16 C21 124.4(5) . . . . ? N1 C15 C16 C17 -61.0(6) . . . . ? U1 O3 C17 C16 38.3(7) . . . . ? U1 O3 C17 C18 -141.4(4) . . . . ? C21 C16 C17 O3 -175.8(4) . . . . ? C15 C16 C17 O3 9.5(6) . . . . ? C21 C16 C17 C18 3.9(7) . . . . ? C15 C16 C17 C18 -170.7(4) . . . . ? O3 C17 C18 C19 176.5(4) . . . . ? C16 C17 C18 C19 -3.2(7) . . . . ? O3 C17 C18 C44 -3.5(7) . . . . ? C16 C17 C18 C44 176.8(4) . . . . ? C17 C18 C19 C20 -0.1(7) . . . . ? C44 C18 C19 C20 179.9(5) . . . . ? C18 C19 C20 C21 2.7(8) . . . . ? C18 C19 C20 C54 -178.9(5) . . . . ? C19 C20 C21 C16 -2.0(7) . . . . ? C54 C20 C21 C16 179.6(5) . . . . ? C17 C16 C21 C20 -1.1(7) . . . . ? C15 C16 C21 C20 173.6(4) . . . . ? C5 C4 C22 C26 120.5(5) . . . . ? C3 C4 C22 C26 -57.3(6) . . . . ? C5 C4 C22 C30 1.4(6) . . . . ? C3 C4 C22 C30 -176.5(4) . . . . ? C5 C4 C22 C27 -118.4(5) . . . . ? C3 C4 C22 C27 63.8(6) . . . . ? C31 C23 C26 C22 -58.8(5) . . . . ? C28 C23 C26 C22 61.0(5) . . . . ? C4 C22 C26 C23 178.9(4) . . . . ? C30 C22 C26 C23 -59.0(5) . . . . ? C27 C22 C26 C23 56.4(5) . . . . ? C31 C25 C27 C22 58.2(5) . . . . ? C29 C25 C27 C22 -61.0(5) . . . . ? C4 C22 C27 C25 -177.9(4) . . . . ? C26 C22 C27 C25 -56.2(5) . . . . ? C30 C22 C27 C25 59.4(5) . . . . ? C30 C24 C28 C23 59.8(5) . . . . ? C29 C24 C28 C23 -60.7(5) . . . . ? C31 C23 C28 C24 59.8(5) . . . . ? C26 C23 C28 C24 -60.1(5) . . . . ? C28 C24 C29 C25 61.6(5) . . . . ? C30 C24 C29 C25 -59.0(5) . . . . ? C27 C25 C29 C24 59.5(5) . . . . ? C31 C25 C29 C24 -60.3(5) . . . . ? C28 C24 C30 C22 -60.5(5) . . . . ? C29 C24 C30 C22 59.8(5) . . . . ? C4 C22 C30 C24 179.2(4) . . . . ? C26 C22 C30 C24 58.3(5) . . . . ? C27 C22 C30 C24 -58.5(5) . . . . ? C26 C23 C31 C25 59.8(5) . . . . ? C28 C23 C31 C25 -59.7(5) . . . . ? C27 C25 C31 C23 -59.6(5) . . . . ? C29 C25 C31 C23 59.7(5) . . . . ? C12 C11 C33 C38 114.0(5) . . . . ? C10 C11 C33 C38 -70.0(5) . . . . ? C12 C11 C33 C41 -124.4(4) . . . . ? C10 C11 C33 C41 51.6(5) . . . . ? C12 C11 C33 C37 -5.0(6) . . . . ? C10 C11 C33 C37 171.1(4) . . . . ? C42 C34 C37 C33 -61.1(5) . . . . ? C39 C34 C37 C33 59.1(5) . . . . ? C11 C33 C37 C34 -177.7(4) . . . . ? C38 C33 C37 C34 59.6(5) . . . . ? C41 C33 C37 C34 -56.7(5) . . . . ? C42 C36 C38 C33 62.0(5) . . . . ? C40 C36 C38 C33 -58.5(6) . . . . ? C11 C33 C38 C36 178.2(4) . . . . ? C41 C33 C38 C36 55.8(5) . . . . ? C37 C33 C38 C36 -59.6(5) . . . . ? C41 C35 C39 C34 59.4(5) . . . . ? C40 C35 C39 C34 -60.3(5) . . . . ? C42 C34 C39 C35 61.1(5) . . . . ? C37 C34 C39 C35 -59.1(5) . . . . ? C41 C35 C40 C36 -60.8(5) . . . . ? C39 C35 C40 C36 59.6(5) . . . . ? C42 C36 C40 C35 -59.8(5) . . . . ? C38 C36 C40 C35 60.6(5) . . . . ? C40 C35 C41 C33 60.1(5) . . . . ? C39 C35 C41 C33 -60.0(5) . . . . ? C11 C33 C41 C35 179.1(4) . . . . ? C38 C33 C41 C35 -57.2(5) . . . . ? C37 C33 C41 C35 57.2(5) . . . . ? C37 C34 C42 C36 59.8(6) . . . . ? C39 C34 C42 C36 -61.0(5) . . . . ? C40 C36 C42 C34 60.4(5) . . . . ? C38 C36 C42 C34 -60.4(6) . . . . ? C19 C18 C44 C48 -117.5(5) . . . . ? C17 C18 C44 C48 62.5(6) . . . . ? C19 C18 C44 C49 1.9(6) . . . . ? C17 C18 C44 C49 -178.1(4) . . . . ? C19 C18 C44 C52 121.3(5) . . . . ? C17 C18 C44 C52 -58.7(6) . . . . ? C53 C45 C48 C44 -60.9(5) . . . . ? C50 C45 C48 C44 58.8(5) . . . . ? C18 C44 C48 C45 -178.3(4) . . . . ? C49 C44 C48 C45 58.6(5) . . . . ? C52 C44 C48 C45 -56.9(5) . . . . ? C51 C47 C49 C44 -60.8(6) . . . . ? C53 C47 C49 C44 60.1(6) . . . . ? C18 C44 C49 C47 -179.6(4) . . . . ? C48 C44 C49 C47 -58.0(6) . . . . ? C52 C44 C49 C47 59.2(6) . . . . ? C51 C46 C50 C45 -59.3(5) . . . . ? C52 C46 C50 C45 61.1(5) . . . . ? C53 C45 C50 C46 59.7(5) . . . . ? C48 C45 C50 C46 -60.5(5) . . . . ? C53 C47 C51 C46 -62.6(6) . . . . ? C49 C47 C51 C46 59.2(6) . . . . ? C50 C46 C51 C47 60.6(6) . . . . ? C52 C46 C51 C47 -59.4(6) . . . . ? C51 C46 C52 C44 60.2(6) . . . . ? C50 C46 C52 C44 -59.2(6) . . . . ? C18 C44 C52 C46 178.3(4) . . . . ? C48 C44 C52 C46 56.7(5) . . . . ? C49 C44 C52 C46 -58.7(5) . . . . ? C51 C47 C53 C45 62.3(6) . . . . ? C49 C47 C53 C45 -59.1(6) . . . . ? C48 C45 C53 C47 59.2(6) . . . . ? C50 C45 C53 C47 -60.5(6) . . . . ? C58 O4 C55 C56 -3.2(5) . . . . ? U1 O4 C55 C56 151.9(3) . . . . ? O4 C55 C56 C57 26.9(5) . . . . ? C55 C56 C57 C58 -39.4(5) . . . . ? C55 O4 C58 C57 -22.4(5) . . . . ? U1 O4 C58 C57 -178.2(3) . . . . ? C56 C57 C58 O4 38.2(5) . . . . ? C106 C101 C102 C103 0.0 . . . . ? C101 C102 C103 C104 0.0 . . . . ? C102 C103 C104 C105 0.0 . . . . ? C103 C104 C105 C106 0.0 . . . . ? C104 C105 C106 C101 0.0 . . . . ? C104 C105 C106 C107 177.9(8) . . . . ? C102 C101 C106 C105 0.0 . . . . ? C102 C101 C106 C107 -178.0(8) . . . . ? C116 C111 C112 C113 0.0 . . . . ? C111 C112 C113 C114 0.0 . . . . ? C112 C113 C114 C115 0.0 . . . . ? C113 C114 C115 C116 0.0 . . . . ? C114 C115 C116 C111 0.0 . . . . ? C114 C115 C116 C117 178.1(10) . . . . ? C112 C111 C116 C115 0.0 . . . . ? C112 C111 C116 C117 -178.1(10) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.937 _refine_diff_density_min -1.597 _refine_diff_density_rms 0.144 _iucr_refine_instructions_details ; TITL SF1309 in P2(1)/c, FRANKE/MEYER, [mu-Se4-{U((Ad_ArO)3N)(thf)}2]*toluene CELL 0.71073 18.0920 12.3650 28.3150 90.0000 118.1170 90.0000 ZERR 2 0.0022 0.0006 0.0030 0.0069 0.0120 0.0075 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O Se U UNIT 260 328 4 16 8.22 4 ACTA TEMP -173 SIZE 0.16 0.15 0.12 SHEL 6.8 0.78 SIMU 0.005 0.01 SE1 SE2 SE1A SE2A SE3A ISOR 0.002 0.004 SE1A SE2A SE3A SIMU 0.002 0.004 SE1A SE2A SE3A SADI SE1 SE2 SE1A SE2A DFIX 2.30 0.01 SE1A SE2A SE2A SE3A DFIX 3.50 0.01 SE1A SE3A OMIT 0 2 0 OMIT -2 0 4 OMIT 2 1 0 OMIT 0 0 4 OMIT -6 1 15 OMIT -1 4 4 OMIT -2 4 6 OMIT -1 2 1 OMIT -1 4 3 OMIT -4 1 11 L.S. 8 BOND .5 $H HTAB CONF MPLA 3 O1 O2 O3 U1 N1 WPDB -1 LIST 4 FMAP 2 PLAN 20 WGHT 0.017000 3.151000 FVAR 0.18147 0.53134 0.94497 0.06094 U1 6 0.283112 0.467027 0.399934 11.00000 0.02748 0.01647 = 0.01223 -0.00160 0.01069 -0.00416 PART 1 SE1 5 0.362303 0.621883 0.487180 31.00000 0.03186 0.02867 = 0.02070 -0.00575 0.01011 -0.00159 SE2 5 0.447519 0.473044 0.512701 31.00000 0.03636 0.03116 = 0.02074 0.00133 0.00478 0.00072 PART 2 SE1A 5 0.416595 0.609998 0.485190 -31.00000 0.05227 0.05279 = 0.05408 -0.00306 0.02100 0.00102 SE2A 5 0.488885 0.454294 0.519775 -31.00000 0.05087 0.04937 = 0.04886 0.00193 0.01947 -0.00039 SE3A 5 0.587251 0.467782 0.491000 -31.00000 0.01712 0.01483 = 0.02005 -0.00545 0.00608 0.01187 PART 0 O1 4 0.328226 0.504192 0.344514 11.00000 0.02949 0.01891 = 0.01409 -0.00295 0.01202 -0.00451 O2 4 0.185890 0.587396 0.365196 11.00000 0.03128 0.01637 = 0.01469 -0.00127 0.01241 -0.00131 O3 4 0.209435 0.370303 0.423496 11.00000 0.02202 0.01804 = 0.01677 -0.00087 0.01137 -0.00185 O4 4 0.350983 0.282661 0.410317 11.00000 0.03070 0.02080 = 0.02519 -0.00160 0.01907 -0.00194 N1 3 0.176098 0.375943 0.311526 11.00000 0.03058 0.01865 = 0.01405 -0.00587 0.01208 -0.00388 C1 1 0.221674 0.339379 0.281354 11.00000 0.03698 0.01822 = 0.02033 -0.00755 0.01706 -0.00541 AFIX 23 H1A 2 0.270345 0.295052 0.305779 11.00000 -1.20000 H1B 2 0.183682 0.291974 0.251596 11.00000 -1.20000 AFIX 0 C2 1 0.252475 0.427420 0.258605 11.00000 0.03776 0.01883 = 0.02232 -0.00176 0.01916 -0.00394 C3 1 0.304994 0.509749 0.291465 11.00000 0.03272 0.02301 = 0.01624 -0.00235 0.01594 0.00069 C4 1 0.331386 0.594876 0.269535 11.00000 0.02664 0.02138 = 0.01792 -0.00119 0.01284 -0.00009 C5 1 0.309130 0.585812 0.215318 11.00000 0.03549 0.02099 = 0.01741 -0.00170 0.01600 -0.00460 AFIX 43 H5A 2 0.328449 0.639844 0.199913 11.00000 -1.20000 AFIX 0 C6 1 0.260368 0.502386 0.182551 11.00000 0.03971 0.02920 = 0.01741 -0.00479 0.01468 -0.00222 C7 1 0.230346 0.425569 0.204580 11.00000 0.03858 0.02277 = 0.02183 -0.00872 0.01598 -0.00754 AFIX 43 H7A 2 0.193923 0.370521 0.182366 11.00000 -1.20000 AFIX 0 C8 1 0.106721 0.449862 0.275844 11.00000 0.03192 0.02177 = 0.01376 -0.00374 0.00957 -0.00837 AFIX 23 H8A 2 0.065773 0.406358 0.245374 11.00000 -1.20000 H8B 2 0.130691 0.503695 0.260985 11.00000 -1.20000 AFIX 0 C9 1 0.059079 0.510661 0.298668 11.00000 0.03495 0.01721 = 0.01206 -0.00175 0.01220 -0.00427 C10 1 0.100799 0.589039 0.338992 11.00000 0.03094 0.00989 = 0.01259 0.00103 0.00787 -0.00398 C11 1 0.053088 0.665329 0.350477 11.00000 0.03646 0.01740 = 0.00886 0.00316 0.01328 -0.00124 C12 1 -0.032966 0.649550 0.325799 11.00000 0.03049 0.02202 = 0.01745 0.00481 0.01531 0.00174 AFIX 43 H12A 2 -0.065527 0.698815 0.334052 11.00000 -1.20000 AFIX 0 C13 1 -0.074669 0.567211 0.290050 11.00000 0.03045 0.02608 = 0.01697 0.00203 0.01146 -0.00371 C14 1 -0.026512 0.500461 0.276111 11.00000 0.04182 0.01649 = 0.01414 -0.00382 0.01007 -0.00797 AFIX 43 H14A 2 -0.053611 0.445709 0.250041 11.00000 -1.20000 AFIX 0 C15 1 0.141883 0.275120 0.322298 11.00000 0.03720 0.01437 = 0.02107 -0.00381 0.01457 -0.00994 AFIX 23 H15A 2 0.189294 0.224996 0.342001 11.00000 -1.20000 H15B 2 0.104715 0.240899 0.287433 11.00000 -1.20000 AFIX 0 C16 1 0.093796 0.284626 0.353196 11.00000 0.03146 0.01440 = 0.02859 0.00398 0.01422 -0.00256 C17 1 0.131930 0.325348 0.405506 11.00000 0.02601 0.01332 = 0.01768 0.00201 0.00791 0.00114 C18 1 0.091607 0.320166 0.437376 11.00000 0.02714 0.01323 = 0.02940 0.00308 0.01680 0.00196 C19 1 0.010830 0.277858 0.413188 11.00000 0.03128 0.02370 = 0.04296 0.00287 0.02373 -0.00031 AFIX 43 H19A 2 -0.017870 0.273305 0.433873 11.00000 -1.20000 AFIX 0 C20 1 -0.030219 0.241931 0.360585 11.00000 0.02743 0.02324 = 0.04003 0.00109 0.01706 -0.00258 C21 1 0.012853 0.244263 0.331207 11.00000 0.03300 0.01445 = 0.02544 -0.00125 0.00804 -0.00435 AFIX 43 H21A 2 -0.013358 0.217862 0.295483 11.00000 -1.20000 AFIX 0 C22 1 0.378682 0.692478 0.302866 11.00000 0.02754 0.01469 = 0.01778 -0.00366 0.01282 -0.00051 C23 1 0.373491 0.845736 0.360595 11.00000 0.03264 0.02242 = 0.02771 -0.00615 0.02116 0.00187 AFIX 13 H23A 2 0.338895 0.879791 0.375594 11.00000 -1.20000 AFIX 0 C24 1 0.442134 0.875545 0.303096 11.00000 0.02720 0.01658 = 0.02318 0.00259 0.01284 0.00000 AFIX 13 H24A 2 0.452497 0.928601 0.280210 11.00000 -1.20000 AFIX 0 C25 1 0.510575 0.756579 0.383939 11.00000 0.02124 0.02656 = 0.02032 0.00188 0.00508 0.00140 AFIX 13 H25A 2 0.565320 0.732733 0.414100 11.00000 -1.20000 AFIX 0 C26 1 0.326780 0.748518 0.326004 11.00000 0.02401 0.02066 = 0.02053 -0.00179 0.01231 -0.00227 AFIX 23 H26A 2 0.272697 0.772868 0.296285 11.00000 -1.20000 H26B 2 0.314638 0.696152 0.347896 11.00000 -1.20000 AFIX 0 C27 1 0.464640 0.659469 0.349364 11.00000 0.02896 0.01840 = 0.02430 0.00340 0.01580 0.00407 AFIX 23 H27A 2 0.456280 0.604420 0.371794 11.00000 -1.20000 H27B 2 0.499308 0.626722 0.334579 11.00000 -1.20000 AFIX 0 C28 1 0.389442 0.929050 0.325484 11.00000 0.02716 0.01658 = 0.02488 -0.00597 0.01054 -0.00412 AFIX 23 H28A 2 0.335423 0.953655 0.295792 11.00000 -1.20000 H28B 2 0.419280 0.992825 0.347278 11.00000 -1.20000 AFIX 0 C29 1 0.526118 0.839869 0.349378 11.00000 0.01906 0.02515 = 0.02669 -0.00098 0.00989 -0.00024 AFIX 23 H29A 2 0.555993 0.903318 0.371462 11.00000 -1.20000 H29B 2 0.561527 0.807516 0.335047 11.00000 -1.20000 AFIX 0 C30 1 0.395769 0.777354 0.269277 11.00000 0.02381 0.02039 = 0.01513 0.00078 0.00981 -0.00002 AFIX 23 H30A 2 0.429755 0.744156 0.254106 11.00000 -1.20000 H30B 2 0.341912 0.801065 0.239129 11.00000 -1.20000 AFIX 0 C31 1 0.457074 0.808635 0.406267 11.00000 0.04059 0.02074 = 0.02114 -0.00396 0.01555 -0.00849 AFIX 23 H31A 2 0.447009 0.755811 0.428892 11.00000 -1.20000 H31B 2 0.487164 0.871398 0.428882 11.00000 -1.20000 AFIX 0 C32 1 0.238047 0.498897 0.123962 11.00000 0.05924 0.03735 = 0.01895 -0.01030 0.01966 -0.01374 AFIX 137 H32A 2 0.183043 0.464803 0.103477 11.00000 -1.50000 H32B 2 0.280370 0.456929 0.119584 11.00000 -1.50000 H32C 2 0.236260 0.572698 0.110845 11.00000 -1.50000 AFIX 0 C33 1 0.093865 0.765067 0.385767 11.00000 0.02751 0.01642 = 0.00881 0.00224 0.00599 -0.00069 C34 1 0.067489 0.945604 0.418142 11.00000 0.03976 0.01856 = 0.02500 -0.00234 0.01444 0.00564 AFIX 13 H34A 2 0.022725 0.995462 0.416362 11.00000 -1.20000 AFIX 0 C35 1 0.187521 0.927028 0.398722 11.00000 0.03976 0.01394 = 0.03207 0.00117 0.01883 -0.00438 AFIX 13 H35A 2 0.221768 0.964699 0.384454 11.00000 -1.20000 AFIX 0 C36 1 0.191267 0.836061 0.478269 11.00000 0.05103 0.02602 = 0.01333 -0.00160 0.00430 0.00238 AFIX 13 H36A 2 0.228364 0.814381 0.516284 11.00000 -1.20000 AFIX 0 C37 1 0.027111 0.844960 0.385031 11.00000 0.03091 0.02409 = 0.01973 -0.00131 0.01233 -0.00051 AFIX 23 H37A 2 -0.011074 0.866390 0.347613 11.00000 -1.20000 H37B 2 -0.006676 0.808327 0.399434 11.00000 -1.20000 AFIX 0 C38 1 0.149728 0.734924 0.444954 11.00000 0.04127 0.02112 = 0.01327 -0.00005 0.01091 0.00182 AFIX 23 H38A 2 0.115335 0.699159 0.459151 11.00000 -1.20000 H38B 2 0.193488 0.683325 0.447809 11.00000 -1.20000 AFIX 0 C39 1 0.119895 1.003623 0.396591 11.00000 0.04316 0.01579 = 0.02877 -0.00044 0.01395 -0.00055 AFIX 23 H39A 2 0.083530 1.026903 0.359199 11.00000 -1.20000 H39B 2 0.146238 1.068735 0.418437 11.00000 -1.20000 AFIX 0 C40 1 0.243888 0.892951 0.456360 11.00000 0.03727 0.02351 = 0.03502 -0.00601 0.00512 -0.00176 AFIX 23 H40A 2 0.271512 0.957334 0.478448 11.00000 -1.20000 H40B 2 0.287974 0.843380 0.457948 11.00000 -1.20000 AFIX 0 C41 1 0.147320 0.826856 0.365234 11.00000 0.03199 0.01705 = 0.02130 0.00221 0.01484 0.00003 AFIX 23 H41A 2 0.191690 0.778410 0.366361 11.00000 -1.20000 H41B 2 0.111405 0.848485 0.327519 11.00000 -1.20000 AFIX 0 C42 1 0.123674 0.913148 0.476066 11.00000 0.05780 0.02521 = 0.02852 -0.01169 0.02082 -0.00463 AFIX 23 H42A 2 0.090018 0.877096 0.490728 11.00000 -1.20000 H42B 2 0.150070 0.978208 0.497941 11.00000 -1.20000 AFIX 0 C43 1 -0.167176 0.547814 0.266984 11.00000 0.03585 0.03473 = 0.02904 -0.00244 0.01452 -0.01007 AFIX 137 H43A 2 -0.192611 0.607410 0.277076 11.00000 -1.50000 H43B 2 -0.176676 0.479647 0.280949 11.00000 -1.50000 H43C 2 -0.192614 0.543726 0.227872 11.00000 -1.50000 AFIX 0 C44 1 0.133941 0.358813 0.495490 11.00000 0.02681 0.02209 = 0.02307 0.00229 0.01754 -0.00021 C45 1 0.197687 0.519778 0.556249 11.00000 0.04684 0.02497 = 0.02002 0.00230 0.01702 0.00222 AFIX 13 H45A 2 0.210506 0.598616 0.556978 11.00000 -1.20000 AFIX 0 C46 1 0.260097 0.336183 0.586327 11.00000 0.04212 0.04952 = 0.02296 0.01432 0.01746 0.02748 AFIX 13 H46A 2 0.313516 0.295301 0.607132 11.00000 -1.20000 AFIX 0 C47 1 0.123231 0.382202 0.580693 11.00000 0.05633 0.05073 = 0.04118 0.00486 0.04331 0.00326 AFIX 13 H47A 2 0.085847 0.370159 0.597289 11.00000 -1.20000 AFIX 0 C48 1 0.152999 0.480235 0.498331 11.00000 0.03052 0.02401 = 0.01913 0.00259 0.01326 0.00302 AFIX 23 H48A 2 0.188688 0.494575 0.481172 11.00000 -1.20000 H48B 2 0.099967 0.520754 0.478336 11.00000 -1.20000 AFIX 0 C49 1 0.079029 0.341878 0.523136 11.00000 0.04394 0.03911 = 0.04326 0.00098 0.03270 -0.00368 AFIX 23 H49A 2 0.025448 0.381214 0.503049 11.00000 -1.20000 H49B 2 0.066099 0.263988 0.522766 11.00000 -1.20000 AFIX 0 C50 1 0.279385 0.456456 0.587007 11.00000 0.03730 0.05890 = 0.01771 0.00020 0.01449 0.00548 AFIX 23 H50A 2 0.316011 0.468184 0.570283 11.00000 -1.20000 H50B 2 0.309354 0.482521 0.624451 11.00000 -1.20000 AFIX 0 C51 1 0.203619 0.320638 0.612239 11.00000 0.07815 0.04264 = 0.03103 0.01038 0.03814 0.00955 AFIX 23 H51A 2 0.191284 0.242808 0.612878 11.00000 -1.20000 H51B 2 0.232330 0.347299 0.649610 11.00000 -1.20000 AFIX 0 C52 1 0.216286 0.295418 0.528550 11.00000 0.04182 0.02962 = 0.02685 0.01097 0.02180 0.01297 AFIX 23 H52A 2 0.203687 0.217394 0.528087 11.00000 -1.20000 H52B 2 0.253818 0.304731 0.512310 11.00000 -1.20000 AFIX 0 C53 1 0.142392 0.501529 0.582549 11.00000 0.04815 0.04417 = 0.03200 -0.00417 0.02499 0.01016 AFIX 23 H53A 2 0.171536 0.526659 0.620174 11.00000 -1.20000 H53B 2 0.089657 0.543024 0.563367 11.00000 -1.20000 AFIX 0 C54 1 -0.118345 0.199010 0.336922 11.00000 0.04077 0.05998 = 0.05266 -0.00444 0.02053 -0.01190 AFIX 137 H54A 2 -0.134081 0.167200 0.301749 11.00000 -1.50000 H54B 2 -0.156809 0.258280 0.332962 11.00000 -1.50000 H54C 2 -0.121520 0.143605 0.360650 11.00000 -1.50000 AFIX 0 C55 1 0.423160 0.262527 0.403335 11.00000 0.03521 0.02949 = 0.02343 -0.00768 0.01696 0.00168 AFIX 23 H55A 2 0.460379 0.326581 0.414250 11.00000 -1.20000 H55B 2 0.406127 0.246299 0.365341 11.00000 -1.20000 AFIX 0 C56 1 0.467691 0.166923 0.438125 11.00000 0.02659 0.03089 = 0.04102 -0.01114 0.01721 0.00064 AFIX 23 H56A 2 0.510848 0.190234 0.474085 11.00000 -1.20000 H56B 2 0.494292 0.121594 0.421520 11.00000 -1.20000 AFIX 0 C57 1 0.396507 0.107054 0.441027 11.00000 0.03460 0.02532 = 0.03339 -0.00585 0.01838 -0.00237 AFIX 23 H57A 2 0.363285 0.063895 0.408292 11.00000 -1.20000 H57B 2 0.417485 0.059224 0.472769 11.00000 -1.20000 AFIX 0 C58 1 0.346871 0.199458 0.445533 11.00000 0.03515 0.01881 = 0.02859 0.00133 0.01952 0.00028 AFIX 23 H58A 2 0.288123 0.177580 0.433764 11.00000 -1.20000 H58B 2 0.371657 0.225824 0.482909 11.00000 -1.20000 AFIX 66 PART 1 C101 1 0.509200 0.153823 0.312643 21.00000 0.04479 0.01276 = 0.02853 0.00581 0.02318 0.00278 AFIX 43 H10A 2 0.531320 0.083803 0.325247 21.00000 -1.20000 AFIX 65 C102 1 0.433471 0.165083 0.266083 21.00000 0.02130 0.03007 = 0.03069 -0.00161 0.00939 -0.00863 AFIX 43 H10B 2 0.403834 0.102759 0.246864 21.00000 -1.20000 AFIX 65 C103 1 0.401107 0.267533 0.247642 21.00000 0.02482 0.04298 = 0.02521 0.00026 0.01184 0.00289 AFIX 43 H10C 2 0.349349 0.275228 0.215820 21.00000 -1.20000 AFIX 65 C104 1 0.444470 0.358723 0.275762 21.00000 0.04401 0.02111 = 0.04014 0.00165 0.03321 0.00036 AFIX 43 H10D 2 0.422350 0.428743 0.263158 21.00000 -1.20000 AFIX 65 C105 1 0.520199 0.347464 0.322322 21.00000 0.03202 0.02649 = 0.04452 -0.00650 0.02688 0.00160 AFIX 43 H10E 2 0.549835 0.409789 0.341541 21.00000 -1.20000 AFIX 65 C106 1 0.552564 0.245015 0.340763 21.00000 0.02458 0.02829 = 0.02132 -0.00004 0.01689 0.00390 AFIX 0 C107 1 0.633865 0.232729 0.388907 21.00000 0.03983 0.04433 = 0.02661 -0.00769 0.01701 0.00122 AFIX 137 H10F 2 0.638041 0.285027 0.416064 21.00000 -1.50000 H10G 2 0.679052 0.245739 0.379773 21.00000 -1.50000 H10H 2 0.638777 0.159219 0.403025 21.00000 -1.50000 AFIX 66 PART 2 C111 1 0.522264 0.151093 0.322696 -21.00000 0.01611 0.04020 = 0.04245 0.00962 0.01707 0.00252 AFIX 43 H11A 2 0.518235 0.074856 0.318000 -21.00000 -1.20000 AFIX 65 C112 1 0.589827 0.196048 0.367015 -21.00000 0.03008 0.03403 = 0.02474 -0.00292 0.01437 -0.00335 AFIX 43 H11B 2 0.631976 0.150535 0.392609 -21.00000 -1.20000 AFIX 65 C113 1 0.595722 0.307596 0.373886 -21.00000 0.04337 0.04342 = 0.03661 -0.01580 0.02518 -0.01192 AFIX 43 H11C 2 0.641899 0.338320 0.404175 -21.00000 -1.20000 AFIX 65 C114 1 0.534053 0.374189 0.336438 -21.00000 0.06682 0.03348 = 0.06360 0.00816 0.04361 0.00899 AFIX 43 H11D 2 0.538082 0.450426 0.341134 -21.00000 -1.20000 AFIX 65 C115 1 0.466489 0.329235 0.292119 -21.00000 0.04245 0.01731 = 0.05722 0.00858 0.04060 0.01171 AFIX 43 H11E 2 0.424342 0.374749 0.266525 -21.00000 -1.20000 AFIX 65 C116 1 0.460594 0.217688 0.285248 -21.00000 0.02685 0.04116 = 0.02776 -0.00235 0.01753 -0.01090 AFIX 0 C117 1 0.388620 0.167935 0.239733 -21.00000 0.03700 0.05284 = 0.03499 0.00377 0.01836 -0.00901 AFIX 137 H11F 2 0.351434 0.224696 0.216522 -21.00000 -1.50000 H11G 2 0.357915 0.122467 0.252942 -21.00000 -1.50000 H11H 2 0.408444 0.123414 0.219338 -21.00000 -1.50000 PART 0 HKLF 4 REM SF1309 in P2(1)/c, FRANKE/MEYER, [mu-Se4-{U((Ad_ArO)3N)(thf)}2]*toluene REM R1 = 0.0441 for 9440 Fo > 4sig(Fo) and 0.0711 for all 12292 data REM 732 parameters refined using 34 restraints END WGHT 0.0166 3.7365 REM Highest difference peak 1.937, deepest hole -1.597, 1-sigma level 0.144 Q1 1 0.3378 0.4578 0.4136 11.00000 0.05 1.94 Q2 1 0.2139 0.4663 0.3776 11.00000 0.05 1.46 Q3 1 0.3901 0.4693 0.4336 11.00000 0.05 1.39 Q4 1 0.5479 0.4452 0.4848 11.00000 0.05 0.94 Q5 1 0.4144 0.4298 0.5179 11.00000 0.05 0.92 Q6 1 0.2810 0.5410 0.3956 11.00000 0.05 0.90 Q7 1 0.5912 0.5021 0.4741 11.00000 0.05 0.86 Q8 1 0.4527 0.5969 0.4765 11.00000 0.05 0.81 Q9 1 0.4095 0.5950 0.5017 11.00000 0.05 0.79 Q10 1 0.5489 0.5547 0.5474 11.00000 0.05 0.72 Q11 1 0.3858 0.2458 0.4076 11.00000 0.05 0.69 Q12 1 0.6415 0.5532 0.5134 11.00000 0.05 0.69 Q13 1 0.5101 0.5290 0.5281 11.00000 0.05 0.69 Q14 1 -0.0208 0.4289 0.2962 11.00000 0.05 0.68 Q15 1 0.2086 0.6245 0.3115 11.00000 0.05 0.67 Q16 1 0.3410 0.5896 0.4206 11.00000 0.05 0.65 Q17 1 0.1152 0.4677 0.3464 11.00000 0.05 0.65 Q18 1 0.3108 0.5207 0.3917 11.00000 0.05 0.64 Q19 1 0.6490 0.4655 0.5215 11.00000 0.05 0.64 Q20 1 0.2875 0.6443 0.4706 11.00000 0.05 0.59 ; # start Validation Reply Form _vrf_PLAT213_sf1309 ; PROBLEM: Atom Se3A has ADP max/min Ratio ..... 6.8 prola RESPONSE: This atom forms part of a minor component (5.5 percent occupancy) of a possibly further disordered moiety. SIMU restraints were already applied. ; _vrf_PLAT973_sf1309 ; PROBLEM: Large Calcd. Positive Residual Density on U1 2.22 eA-3 RESPONSE: This happens often with U atoms and is possibly due to truncation errors. ; _database_code_depnum_ccdc_archive 'CCDC 965198' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_sf1117 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C108 H132 N2 O6 S2 U2), 5(C4 H10 O2)' _chemical_formula_sum 'C236 H314 N4 O22 S8 U4' _chemical_formula_weight 4767.51 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 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 20.5440(3) _cell_length_b 22.5155(3) _cell_length_c 24.1171(3) _cell_angle_alpha 88.4070(10) _cell_angle_beta 84.0550(10) _cell_angle_gamma 75.5040(10) _cell_volume 10742.3(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9160 _cell_measurement_theta_min 2.46 _cell_measurement_theta_max 26.61 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.474 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4860 _exptl_absorpt_coefficient_mu 3.149 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.314 _exptl_absorpt_correction_T_max 0.501 _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 Smart APEX II CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 83.33 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 165269 _diffrn_reflns_av_R_equivalents 0.0597 _diffrn_reflns_av_sigmaI/netI 0.0645 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 27.10 _reflns_number_total 43190 _reflns_number_gt 32834 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _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 compound crystallized with two independent molecules of the U complex and five molecules of DME in the asymmetric unit. One of the DME molecules was disordered, with two alternative orientations refined for the atoms C404 -- C406 (53.1(6) % occupancy) and C414 -- C416 (46.9(6) % occupancy). Another DME was disordered over two different sites being occupied by 50 % each. SIMU restraints were applied in the refinement of the solvent molecules while ISOR restraints were applied for the atoms C190 and C194. ; _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^)+(0.0410P)^2^+3.7304P] 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 43190 _refine_ls_number_parameters 2570 _refine_ls_number_restraints 417 _refine_ls_R_factor_all 0.0680 _refine_ls_R_factor_gt 0.0428 _refine_ls_wR_factor_ref 0.1063 _refine_ls_wR_factor_gt 0.0980 _refine_ls_goodness_of_fit_ref 1.217 _refine_ls_restrained_S_all 1.240 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 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 0.742832(10) 0.337477(9) 0.533080(7) 0.01286(5) Uani 1 1 d . . . U2 U 0.747283(10) 0.192267(9) 0.453284(7) 0.01486(5) Uani 1 1 d . . . S1 S 0.64190(7) 0.29380(7) 0.49612(5) 0.0204(3) Uani 1 1 d . . . S2 S 0.67867(7) 0.23117(7) 0.55569(5) 0.0235(3) Uani 1 1 d . . . S3 S 0.82918(7) 0.27333(7) 0.44463(6) 0.0234(3) Uani 1 1 d . . . S4 S 0.84204(7) 0.22879(7) 0.51965(6) 0.0234(3) Uani 1 1 d . . . O1 O 0.71601(17) 0.39922(16) 0.46685(13) 0.0140(8) Uani 1 1 d . . . O2 O 0.73695(17) 0.32479(16) 0.61975(13) 0.0171(8) Uani 1 1 d . . . O3 O 0.80023(17) 0.39934(16) 0.54910(13) 0.0164(8) Uani 1 1 d . . . O4 O 0.71833(17) 0.23743(16) 0.37814(13) 0.0183(8) Uani 1 1 d . . . O5 O 0.80002(18) 0.11071(16) 0.48853(14) 0.0189(8) Uani 1 1 d . . . O6 O 0.68720(18) 0.13304(17) 0.43594(14) 0.0202(8) Uani 1 1 d . . . N1 N 0.6493(2) 0.42659(19) 0.57451(16) 0.0135(9) Uani 1 1 d . . . N2 N 0.8257(2) 0.1330(2) 0.37476(17) 0.0179(10) Uani 1 1 d . . . C1 C 0.5988(3) 0.4513(2) 0.5343(2) 0.0162(11) Uani 1 1 d . . . H1A H 0.5599 0.4804 0.5546 0.019 Uiso 1 1 calc R . . H1B H 0.5821 0.4169 0.5216 0.019 Uiso 1 1 calc R . . C2 C 0.6224(3) 0.4837(2) 0.48340(19) 0.0148(11) Uani 1 1 d . . . C3 C 0.6813(3) 0.4552(2) 0.44990(19) 0.0132(11) Uani 1 1 d . . . C4 C 0.7037(2) 0.4849(2) 0.40177(19) 0.0132(11) Uani 1 1 d . . . C5 C 0.6616(3) 0.5412(3) 0.3885(2) 0.0200(12) Uani 1 1 d . . . H5 H 0.6741 0.5613 0.3555 0.024 Uiso 1 1 calc R . . C6 C 0.6020(3) 0.5699(3) 0.4207(2) 0.0218(13) Uani 1 1 d . . . C7 C 0.5838(3) 0.5405(2) 0.4690(2) 0.0164(12) Uani 1 1 d . . . H7 H 0.5444 0.5596 0.4924 0.020 Uiso 1 1 calc R . . C8 C 0.6098(3) 0.4013(2) 0.62160(19) 0.0158(11) Uani 1 1 d . . . H8A H 0.5673 0.4328 0.6317 0.019 Uiso 1 1 calc R . . H8B H 0.5973 0.3653 0.6073 0.019 Uiso 1 1 calc R . . C9 C 0.6432(3) 0.3821(3) 0.6740(2) 0.0183(12) Uani 1 1 d . . . C10 C 0.7050(3) 0.3396(2) 0.67199(19) 0.0172(12) Uani 1 1 d . . . C11 C 0.7333(3) 0.3140(3) 0.7213(2) 0.0195(12) Uani 1 1 d . . . C12 C 0.6967(3) 0.3392(3) 0.7706(2) 0.0300(15) Uani 1 1 d . . . H12 H 0.7142 0.3242 0.8047 0.036 Uiso 1 1 calc R . . C13 C 0.6364(3) 0.3847(3) 0.7739(2) 0.0289(15) Uani 1 1 d . . . C14 C 0.6093(3) 0.4051(3) 0.7250(2) 0.0236(13) Uani 1 1 d . . . H14 H 0.5674 0.4350 0.7260 0.028 Uiso 1 1 calc R . . C15 C 0.6765(2) 0.4773(2) 0.5929(2) 0.0151(11) Uani 1 1 d . . . H15A H 0.6401 0.5046 0.6171 0.018 Uiso 1 1 calc R . . H15B H 0.6859 0.5013 0.5593 0.018 Uiso 1 1 calc R . . C16 C 0.7394(3) 0.4620(2) 0.6236(2) 0.0175(12) Uani 1 1 d . . . C17 C 0.8021(3) 0.4289(2) 0.59773(19) 0.0165(12) Uani 1 1 d . . . C18 C 0.8628(3) 0.4271(2) 0.6202(2) 0.0174(12) Uani 1 1 d . . . C19 C 0.8570(3) 0.4533(2) 0.6726(2) 0.0179(12) Uani 1 1 d . . . H19 H 0.8973 0.4514 0.6894 0.022 Uiso 1 1 calc R . . C20 C 0.7960(3) 0.4819(2) 0.7015(2) 0.0188(12) Uani 1 1 d . . . C21 C 0.7371(3) 0.4871(2) 0.6757(2) 0.0176(12) Uani 1 1 d . . . H21 H 0.6949 0.5082 0.6942 0.021 Uiso 1 1 calc R . . C22 C 0.7716(3) 0.4592(2) 0.3673(2) 0.0173(12) Uani 1 1 d . . . C23 C 0.8994(3) 0.4320(2) 0.3698(2) 0.0190(12) Uani 1 1 d . . . H23 H 0.9364 0.4306 0.3941 0.023 Uiso 1 1 calc R . . C24 C 0.8497(3) 0.4763(3) 0.2828(2) 0.0199(12) Uani 1 1 d . . . H24 H 0.8541 0.5039 0.2502 0.024 Uiso 1 1 calc R . . C25 C 0.8477(3) 0.3691(3) 0.3117(2) 0.0206(12) Uani 1 1 d . . . H25 H 0.8511 0.3268 0.2980 0.025 Uiso 1 1 calc R . . C26 C 0.8298(3) 0.4565(2) 0.40392(19) 0.0165(12) Uani 1 1 d . . . H26A H 0.8255 0.4292 0.4363 0.020 Uiso 1 1 calc R . . H26B H 0.8268 0.4980 0.4182 0.020 Uiso 1 1 calc R . . C27 C 0.7777(3) 0.3946(2) 0.3442(2) 0.0170(12) Uani 1 1 d . . . H27A H 0.7419 0.3965 0.3192 0.020 Uiso 1 1 calc R . . H27B H 0.7710 0.3666 0.3755 0.020 Uiso 1 1 calc R . . C28 C 0.9062(3) 0.4750(3) 0.3201(2) 0.0208(13) Uani 1 1 d . . . H28A H 0.9028 0.5169 0.3336 0.025 Uiso 1 1 calc R . . H28B H 0.9508 0.4602 0.2984 0.025 Uiso 1 1 calc R . . C29 C 0.8554(3) 0.4118(3) 0.2619(2) 0.0234(13) Uani 1 1 d . . . H29A H 0.8999 0.3962 0.2403 0.028 Uiso 1 1 calc R . . H29B H 0.8198 0.4127 0.2369 0.028 Uiso 1 1 calc R . . C30 C 0.7815(3) 0.5010(2) 0.3166(2) 0.0172(12) Uani 1 1 d . . . H30A H 0.7448 0.5037 0.2924 0.021 Uiso 1 1 calc R . . H30B H 0.7788 0.5429 0.3299 0.021 Uiso 1 1 calc R . . C31 C 0.9044(3) 0.3678(2) 0.3487(2) 0.0197(12) Uani 1 1 d . . . H31A H 0.9008 0.3399 0.3807 0.024 Uiso 1 1 calc R . . H31B H 0.9488 0.3520 0.3270 0.024 Uiso 1 1 calc R . . C32 C 0.5606(3) 0.6308(3) 0.4034(3) 0.0309(15) Uani 1 1 d . . . H32A H 0.5444 0.6268 0.3672 0.046 Uiso 1 1 calc R . . H32B H 0.5885 0.6605 0.4002 0.046 Uiso 1 1 calc R . . H32C H 0.5220 0.6450 0.4313 0.046 Uiso 1 1 calc R . . C33 C 0.7981(3) 0.2645(3) 0.7219(2) 0.0214(13) Uani 1 1 d . . . C34 C 0.8714(3) 0.1639(3) 0.6790(2) 0.0286(14) Uani 1 1 d . . . H34 H 0.8733 0.1314 0.6510 0.034 Uiso 1 1 calc R . . C35 C 0.8750(3) 0.1858(3) 0.7791(2) 0.0335(16) Uani 1 1 d . . . H35 H 0.8794 0.1675 0.8172 0.040 Uiso 1 1 calc R . . C36 C 0.9257(3) 0.2439(3) 0.7049(2) 0.0264(14) Uani 1 1 d . . . H36 H 0.9639 0.2635 0.6943 0.032 Uiso 1 1 calc R . . C37 C 0.8024(3) 0.2121(3) 0.6800(2) 0.0290(14) Uani 1 1 d . . . H37A H 0.7965 0.2297 0.6422 0.035 Uiso 1 1 calc R . . H37B H 0.7654 0.1918 0.6907 0.035 Uiso 1 1 calc R . . C38 C 0.8592(3) 0.2925(3) 0.7052(2) 0.0219(13) Uani 1 1 d . . . H38A H 0.8552 0.3112 0.6677 0.026 Uiso 1 1 calc R . . H38B H 0.8586 0.3253 0.7319 0.026 Uiso 1 1 calc R . . C39 C 0.8769(3) 0.1350(3) 0.7371(3) 0.0382(17) Uani 1 1 d . . . H39A H 0.9197 0.1028 0.7375 0.046 Uiso 1 1 calc R . . H39B H 0.8389 0.1158 0.7472 0.046 Uiso 1 1 calc R . . C40 C 0.9334(3) 0.2150(3) 0.7627(2) 0.0280(14) Uani 1 1 d . . . H40A H 0.9768 0.1835 0.7622 0.034 Uiso 1 1 calc R . . H40B H 0.9335 0.2468 0.7902 0.034 Uiso 1 1 calc R . . C41 C 0.8089(3) 0.2343(3) 0.7795(2) 0.0338(16) Uani 1 1 d . . . H41A H 0.8083 0.2664 0.8070 0.041 Uiso 1 1 calc R . . H41B H 0.7711 0.2154 0.7915 0.041 Uiso 1 1 calc R . . C42 C 0.9283(3) 0.1948(3) 0.6632(2) 0.0301(15) Uani 1 1 d . . . H42A H 0.9722 0.1640 0.6622 0.036 Uiso 1 1 calc R . . H42B H 0.9239 0.2132 0.6255 0.036 Uiso 1 1 calc R . . C43 C 0.6020(3) 0.4111(4) 0.8299(2) 0.047(2) Uani 1 1 d . . . H43A H 0.5608 0.4429 0.8240 0.070 Uiso 1 1 calc R . . H43B H 0.6327 0.4292 0.8483 0.070 Uiso 1 1 calc R . . H43C H 0.5901 0.3784 0.8533 0.070 Uiso 1 1 calc R . . C44 C 0.9328(3) 0.3994(2) 0.5878(2) 0.0168(12) Uani 1 1 d . . . C45 C 1.0122(3) 0.3063(3) 0.5395(2) 0.0228(13) Uani 1 1 d . . . H45 H 1.0176 0.2623 0.5298 0.027 Uiso 1 1 calc R . . C46 C 1.0602(3) 0.3784(3) 0.5898(2) 0.0222(13) Uani 1 1 d . . . H46 H 1.0967 0.3819 0.6131 0.027 Uiso 1 1 calc R . . C47 C 1.0092(3) 0.4107(3) 0.5007(2) 0.0209(13) Uani 1 1 d . . . H47 H 1.0127 0.4348 0.4655 0.025 Uiso 1 1 calc R . . C48 C 0.9433(3) 0.3309(2) 0.5731(2) 0.0170(12) Uani 1 1 d . . . H48A H 0.9409 0.3067 0.6078 0.020 Uiso 1 1 calc R . . H48B H 0.9069 0.3262 0.5510 0.020 Uiso 1 1 calc R . . C49 C 0.9394(3) 0.4367(2) 0.5334(2) 0.0176(12) Uani 1 1 d . . . H49A H 0.9032 0.4343 0.5101 0.021 Uiso 1 1 calc R . . H49B H 0.9342 0.4803 0.5426 0.021 Uiso 1 1 calc R . . C50 C 1.0687(3) 0.3114(3) 0.5752(2) 0.0242(13) Uani 1 1 d . . . H50A H 1.0663 0.2870 0.6097 0.029 Uiso 1 1 calc R . . H50B H 1.1134 0.2952 0.5541 0.029 Uiso 1 1 calc R . . C51 C 1.0652(3) 0.4159(3) 0.5358(2) 0.0245(13) Uani 1 1 d . . . H51A H 1.0604 0.4594 0.5451 0.029 Uiso 1 1 calc R . . H51B H 1.1098 0.4001 0.5146 0.029 Uiso 1 1 calc R . . C52 C 0.9909(3) 0.4038(3) 0.6224(2) 0.0204(12) Uani 1 1 d . . . H52A H 0.9860 0.4472 0.6322 0.025 Uiso 1 1 calc R . . H52B H 0.9878 0.3804 0.6576 0.025 Uiso 1 1 calc R . . C53 C 1.0166(3) 0.3437(3) 0.4861(2) 0.0213(13) Uani 1 1 d . . . H53A H 1.0607 0.3273 0.4642 0.026 Uiso 1 1 calc R . . H53B H 0.9804 0.3405 0.4632 0.026 Uiso 1 1 calc R . . C54 C 0.7928(3) 0.5080(3) 0.7590(2) 0.0293(15) Uani 1 1 d . . . H54A H 0.7754 0.4817 0.7868 0.044 Uiso 1 1 calc R . . H54B H 0.7627 0.5494 0.7609 0.044 Uiso 1 1 calc R . . H54C H 0.8381 0.5098 0.7667 0.044 Uiso 1 1 calc R . . C55 C 0.8456(3) 0.1735(3) 0.3294(2) 0.0213(13) Uani 1 1 d . . . H55A H 0.8800 0.1471 0.3027 0.026 Uiso 1 1 calc R . . H55B H 0.8682 0.2016 0.3463 0.026 Uiso 1 1 calc R . . C56 C 0.7924(3) 0.2119(2) 0.2963(2) 0.0191(12) Uani 1 1 d . . . C57 C 0.7302(3) 0.2460(2) 0.32217(19) 0.0162(12) Uani 1 1 d . . . C58 C 0.6842(3) 0.2868(2) 0.2898(2) 0.0166(12) Uani 1 1 d . . . C59 C 0.7061(3) 0.2909(3) 0.2330(2) 0.0246(13) Uani 1 1 d . . . H59 H 0.6767 0.3185 0.2107 0.030 Uiso 1 1 calc R . . C60 C 0.7670(3) 0.2580(3) 0.2072(2) 0.0271(14) Uani 1 1 d . . . C61 C 0.8098(3) 0.2173(3) 0.2400(2) 0.0217(13) Uani 1 1 d . . . H61 H 0.8515 0.1930 0.2233 0.026 Uiso 1 1 calc R . . C62 C 0.8924(3) 0.1016(3) 0.3962(2) 0.0208(13) Uani 1 1 d . . . H62A H 0.9251 0.0863 0.3635 0.025 Uiso 1 1 calc R . . H62B H 0.9089 0.1331 0.4144 0.025 Uiso 1 1 calc R . . C63 C 0.8943(3) 0.0492(3) 0.4362(2) 0.0200(12) Uani 1 1 d . . . C64 C 0.8462(3) 0.0556(2) 0.4831(2) 0.0202(12) Uani 1 1 d . . . C65 C 0.8467(3) 0.0077(2) 0.5219(2) 0.0206(12) Uani 1 1 d . . . C66 C 0.9006(3) -0.0445(3) 0.5130(2) 0.0276(14) Uani 1 1 d . . . H66 H 0.9033 -0.0774 0.5390 0.033 Uiso 1 1 calc R . . C67 C 0.9504(3) -0.0507(3) 0.4682(2) 0.0262(14) Uani 1 1 d . . . C68 C 0.9448(3) -0.0039(3) 0.4295(2) 0.0228(13) Uani 1 1 d . . . H68 H 0.9766 -0.0084 0.3975 0.027 Uiso 1 1 calc R . . C69 C 0.7944(3) 0.0858(2) 0.3528(2) 0.0208(12) Uani 1 1 d . . . H69A H 0.7997 0.0513 0.3797 0.025 Uiso 1 1 calc R . . H69B H 0.8213 0.0696 0.3175 0.025 Uiso 1 1 calc R . . C70 C 0.7207(3) 0.1044(2) 0.3416(2) 0.0197(12) Uani 1 1 d . . . C71 C 0.6685(3) 0.1203(2) 0.3857(2) 0.0197(12) Uani 1 1 d . . . C72 C 0.6004(3) 0.1249(2) 0.3786(2) 0.0186(12) Uani 1 1 d . . . C73 C 0.5868(3) 0.1180(3) 0.3240(2) 0.0249(13) Uani 1 1 d . . . H73 H 0.5413 0.1209 0.3175 0.030 Uiso 1 1 calc R . . C74 C 0.6354(3) 0.1072(3) 0.2785(2) 0.0289(14) Uani 1 1 d . . . C75 C 0.7026(3) 0.0989(3) 0.2888(2) 0.0251(13) Uani 1 1 d . . . H75 H 0.7369 0.0892 0.2585 0.030 Uiso 1 1 calc R . . C76 C 0.6140(3) 0.3242(2) 0.31240(19) 0.017 Uani 1 1 d . . . C77 C 0.4964(3) 0.3176(3) 0.3531(2) 0.027 Uani 1 1 d . . . H77 H 0.4679 0.2887 0.3654 0.033 Uiso 1 1 calc R . . C78 C 0.5065(3) 0.4037(3) 0.2881(2) 0.028 Uani 1 1 d . . . H78 H 0.4852 0.4308 0.2579 0.034 Uiso 1 1 calc R . . C79 C 0.5440(3) 0.4014(3) 0.3841(2) 0.028 Uani 1 1 d . . . H79 H 0.5466 0.4271 0.4165 0.034 Uiso 1 1 calc R . . C80 C 0.5686(3) 0.2807(3) 0.3308(2) 0.024 Uani 1 1 d . . . H80A H 0.5889 0.2529 0.3604 0.028 Uiso 1 1 calc R . . H80B H 0.5657 0.2552 0.2988 0.028 Uiso 1 1 calc R . . C81 C 0.6161(3) 0.3643(3) 0.3621(2) 0.028 Uani 1 1 d . . . H81A H 0.6445 0.3930 0.3507 0.033 Uiso 1 1 calc R . . H81B H 0.6368 0.3380 0.3924 0.033 Uiso 1 1 calc R . . C82 C 0.4657(3) 0.3581(3) 0.3067(2) 0.025 Uani 1 1 d . . . H82A H 0.4189 0.3805 0.3198 0.030 Uiso 1 1 calc R . . H82B H 0.4637 0.3323 0.2746 0.030 Uiso 1 1 calc R . . C83 C 0.5134(3) 0.4422(3) 0.3378(3) 0.031 Uani 1 1 d . . . H83A H 0.5424 0.4702 0.3255 0.037 Uiso 1 1 calc R . . H83B H 0.4684 0.4676 0.3520 0.037 Uiso 1 1 calc R . . C84 C 0.5788(3) 0.3664(3) 0.2666(2) 0.031 Uani 1 1 d . . . H84A H 0.5761 0.3410 0.2345 0.037 Uiso 1 1 calc R . . H84B H 0.6065 0.3952 0.2534 0.037 Uiso 1 1 calc R . . C85 C 0.5018(3) 0.3566(3) 0.4022(2) 0.027 Uani 1 1 d . . . H85A H 0.4560 0.3795 0.4174 0.033 Uiso 1 1 calc R . . H85B H 0.5228 0.3297 0.4321 0.033 Uiso 1 1 calc R . . C86 C 0.7865(3) 0.2657(3) 0.1460(2) 0.044 Uani 1 1 d . . . H86A H 0.7659 0.2404 0.1243 0.066 Uiso 1 1 calc R . . H86B H 0.8358 0.2529 0.1383 0.066 Uiso 1 1 calc R . . H86C H 0.7705 0.3089 0.1356 0.066 Uiso 1 1 calc R . . C87 C 0.7901(3) 0.0107(2) 0.5689(2) 0.021 Uani 1 1 d . . . C88 C 0.7271(3) 0.0689(3) 0.6539(2) 0.031 Uani 1 1 d . . . H88 H 0.7241 0.1044 0.6788 0.037 Uiso 1 1 calc R . . C89 C 0.7443(3) -0.0445(3) 0.6503(2) 0.030 Uani 1 1 d . . . H89 H 0.7532 -0.0834 0.6724 0.036 Uiso 1 1 calc R . . C90 C 0.6644(3) 0.0236(3) 0.5905(2) 0.027 Uani 1 1 d . . . H90 H 0.6207 0.0295 0.5737 0.032 Uiso 1 1 calc R . . C91 C 0.7854(3) 0.0646(3) 0.6091(2) 0.028 Uani 1 1 d . . . H91A H 0.8281 0.0582 0.6266 0.033 Uiso 1 1 calc R . . H91B H 0.7789 0.1036 0.5878 0.033 Uiso 1 1 calc R . . C92 C 0.7221(3) 0.0194(2) 0.5443(2) 0.019 Uani 1 1 d . . . H92A H 0.7134 0.0574 0.5216 0.023 Uiso 1 1 calc R . . H92B H 0.7243 -0.0155 0.5196 0.023 Uiso 1 1 calc R . . C93 C 0.7401(3) 0.0093(3) 0.6884(2) 0.034 Uani 1 1 d . . . H93A H 0.7829 0.0037 0.7056 0.041 Uiso 1 1 calc R . . H93B H 0.7029 0.0117 0.7185 0.041 Uiso 1 1 calc R . . C94 C 0.6774(3) -0.0360(3) 0.6252(2) 0.029 Uani 1 1 d . . . H94A H 0.6402 -0.0335 0.6553 0.035 Uiso 1 1 calc R . . H94B H 0.6791 -0.0714 0.6012 0.035 Uiso 1 1 calc R . . C95 C 0.8015(3) -0.0478(3) 0.6045(2) 0.028 Uani 1 1 d . . . H95A H 0.8050 -0.0835 0.5803 0.033 Uiso 1 1 calc R . . H95B H 0.8446 -0.0537 0.6213 0.033 Uiso 1 1 calc R . . C96 C 0.6609(3) 0.0775(3) 0.6279(2) 0.027 Uani 1 1 d . . . H96A H 0.6232 0.0808 0.6577 0.032 Uiso 1 1 calc R . . H96B H 0.6523 0.1160 0.6059 0.032 Uiso 1 1 calc R . . C97 C 1.0082(3) -0.1076(3) 0.4632(3) 0.035 Uani 1 1 d . . . H97A H 0.9932 -0.1411 0.4476 0.053 Uiso 1 1 calc R . . H97B H 1.0229 -0.1194 0.5002 0.053 Uiso 1 1 calc R . . H97C H 1.0459 -0.0992 0.4386 0.053 Uiso 1 1 calc R . . C98 C 0.5441(3) 0.1334(3) 0.4268(2) 0.020 Uani 1 1 d . . . C99 C 0.4849(3) 0.1979(3) 0.5111(2) 0.026 Uani 1 1 d . . . H99 H 0.4847 0.2345 0.5337 0.031 Uiso 1 1 calc R . . C100 C 0.4994(3) 0.0852(3) 0.5133(2) 0.031 Uani 1 1 d . . . H100 H 0.5076 0.0481 0.5379 0.038 Uiso 1 1 calc R . . C101 C 0.4175(3) 0.1509(3) 0.4532(2) 0.028 Uani 1 1 d . . . H101 H 0.3732 0.1562 0.4375 0.034 Uiso 1 1 calc R . . C102 C 0.5411(3) 0.1904(3) 0.4625(2) 0.023 Uani 1 1 d . . . H10F H 0.5852 0.1860 0.4774 0.027 Uiso 1 1 calc R . . H10G H 0.5327 0.2275 0.4387 0.027 Uiso 1 1 calc R . . C103 C 0.4748(3) 0.1419(3) 0.4055(2) 0.026 Uani 1 1 d . . . H10D H 0.4748 0.1055 0.3834 0.032 Uiso 1 1 calc R . . H10E H 0.4664 0.1781 0.3805 0.032 Uiso 1 1 calc R . . C104 C 0.4983(3) 0.1413(3) 0.5473(2) 0.031 Uani 1 1 d . . . H10L H 0.4626 0.1460 0.5789 0.037 Uiso 1 1 calc R . . H10M H 0.5423 0.1361 0.5626 0.037 Uiso 1 1 calc R . . C105 C 0.4305(3) 0.0939(3) 0.4906(2) 0.032 Uani 1 1 d . . . H10P H 0.4300 0.0573 0.4689 0.039 Uiso 1 1 calc R . . H10Q H 0.3944 0.0988 0.5219 0.039 Uiso 1 1 calc R . . C106 C 0.5558(3) 0.0766(3) 0.4653(2) 0.026 Uani 1 1 d . . . H10J H 0.5568 0.0397 0.4436 0.031 Uiso 1 1 calc R . . H10K H 0.6000 0.0706 0.4805 0.031 Uiso 1 1 calc R . . C107 C 0.4164(3) 0.2074(3) 0.4874(2) 0.028 Uani 1 1 d . . . H10N H 0.3796 0.2133 0.5181 0.034 Uiso 1 1 calc R . . H10O H 0.4083 0.2445 0.4634 0.034 Uiso 1 1 calc R . . C108 C 0.6154(3) 0.1038(4) 0.2210(2) 0.048 Uani 1 1 d . . . H10A H 0.6555 0.0984 0.1939 0.073 Uiso 1 1 calc R . . H10B H 0.5824 0.1418 0.2127 0.073 Uiso 1 1 calc R . . H10C H 0.5954 0.0689 0.2186 0.073 Uiso 1 1 calc R . . U3 U 0.761364(10) 0.677168(9) -0.043158(7) 0.01390(5) Uani 1 1 d . . . U4 U 0.777138(11) 0.799266(9) 0.067648(8) 0.01848(5) Uani 1 1 d . . . S5 S 0.65916(8) 0.77855(8) -0.03298(6) 0.0333(4) Uani 1 1 d . . . S6 S 0.67641(7) 0.74692(7) 0.04607(5) 0.0240(3) Uani 1 1 d . . . S7 S 0.83755(8) 0.76611(7) -0.03940(6) 0.0281(4) Uani 1 1 d . . . S8 S 0.86594(8) 0.69803(7) 0.01756(6) 0.0279(3) Uani 1 1 d . . . O7 O 0.78186(17) 0.70138(16) -0.12682(13) 0.0162(8) Uani 1 1 d . . . O8 O 0.77330(17) 0.60571(16) 0.01651(13) 0.0160(8) Uani 1 1 d . . . O9 O 0.70761(17) 0.62295(16) -0.08051(13) 0.0167(8) Uani 1 1 d . . . O10 O 0.73852(18) 0.88423(17) 0.03107(14) 0.0208(9) Uani 1 1 d . . . O11 O 0.78126(18) 0.74256(16) 0.13780(13) 0.0179(8) Uani 1 1 d . . . O12 O 0.84706(18) 0.83484(16) 0.10470(14) 0.0207(9) Uani 1 1 d . . . N3 N 0.8579(2) 0.5889(2) -0.08403(16) 0.0149(10) Uani 1 1 d . . . N4 N 0.7007(2) 0.86524(19) 0.14486(16) 0.0163(10) Uani 1 1 d . . . C109 C 0.9028(2) 0.6168(2) -0.12525(19) 0.0158(12) Uani 1 1 d . . . H10H H 0.9134 0.6516 -0.1069 0.019 Uiso 1 1 calc R . . H10I H 0.9460 0.5857 -0.1341 0.019 Uiso 1 1 calc R . . C110 C 0.8743(3) 0.6396(2) -0.1790(2) 0.0160(12) Uani 1 1 d . . . C111 C 0.8135(3) 0.6841(3) -0.1775(2) 0.0182(12) Uani 1 1 d . . . C112 C 0.7853(3) 0.7089(2) -0.2270(2) 0.0155(12) Uani 1 1 d . . . C113 C 0.8224(3) 0.6834(3) -0.2770(2) 0.0204(13) Uani 1 1 d . . . H113 H 0.8053 0.6988 -0.3111 0.024 Uiso 1 1 calc R . . C114 C 0.8818(3) 0.6377(3) -0.2799(2) 0.0189(12) Uani 1 1 d . . . C115 C 0.9082(3) 0.6159(3) -0.2296(2) 0.0194(12) Uani 1 1 d . . . H115 H 0.9493 0.5849 -0.2302 0.023 Uiso 1 1 calc R . . C116 C 0.9019(3) 0.5574(3) -0.0417(2) 0.0195(12) Uani 1 1 d . . . H11A H 0.9214 0.5882 -0.0256 0.023 Uiso 1 1 calc R . . H11B H 0.9399 0.5268 -0.0614 0.023 Uiso 1 1 calc R . . C117 C 0.8719(3) 0.5249(2) 0.0060(2) 0.0164(12) Uani 1 1 d . . . C118 C 0.8099(3) 0.5514(2) 0.0366(2) 0.0159(11) Uani 1 1 d . . . C119 C 0.7869(3) 0.5218(2) 0.08482(19) 0.0134(11) Uani 1 1 d . . . C120 C 0.8284(3) 0.4656(2) 0.0981(2) 0.0180(12) Uani 1 1 d . . . H120 H 0.8147 0.4454 0.1307 0.022 Uiso 1 1 calc R . . C121 C 0.8882(3) 0.4367(2) 0.0676(2) 0.0187(12) Uani 1 1 d . . . C122 C 0.9092(3) 0.4676(2) 0.0212(2) 0.0179(12) Uani 1 1 d . . . H122 H 0.9501 0.4491 -0.0006 0.021 Uiso 1 1 calc R . . C123 C 0.8324(3) 0.5434(2) -0.1136(2) 0.0189(12) Uani 1 1 d . . . H12A H 0.8706 0.5071 -0.1219 0.023 Uiso 1 1 calc R . . H12B H 0.8189 0.5616 -0.1498 0.023 Uiso 1 1 calc R . . C124 C 0.7740(3) 0.5210(2) -0.08494(18) 0.0148(11) Uani 1 1 d . . . C125 C 0.7104(3) 0.5615(2) -0.07601(19) 0.0147(11) Uani 1 1 d . . . C126 C 0.6515(3) 0.5413(2) -0.06364(19) 0.0160(12) Uani 1 1 d . . . C127 C 0.6613(3) 0.4781(3) -0.0542(2) 0.0200(12) Uani 1 1 d . . . H127 H 0.6227 0.4624 -0.0449 0.024 Uiso 1 1 calc R . . C128 C 0.7248(3) 0.4371(3) -0.0579(2) 0.0210(13) Uani 1 1 d . . . C129 C 0.7807(3) 0.4596(3) -0.0753(2) 0.0210(13) Uani 1 1 d . . . H129 H 0.8241 0.4320 -0.0807 0.025 Uiso 1 1 calc R . . C130 C 0.7186(3) 0.7556(2) -0.2272(2) 0.0169(12) Uani 1 1 d . . . C131 C 0.5919(3) 0.7715(3) -0.2061(2) 0.0264(14) Uani 1 1 d . . . H131 H 0.5553 0.7510 -0.1924 0.032 Uiso 1 1 calc R . . C132 C 0.6361(3) 0.8282(3) -0.2850(2) 0.0235(13) Uani 1 1 d . . . H132 H 0.6292 0.8438 -0.3237 0.028 Uiso 1 1 calc R . . C133 C 0.6447(3) 0.8573(3) -0.1885(2) 0.0224(13) Uani 1 1 d . . . H133 H 0.6428 0.8922 -0.1632 0.027 Uiso 1 1 calc R . . C134 C 0.6604(3) 0.7255(3) -0.2059(2) 0.0212(13) Uani 1 1 d . . . H13K H 0.6617 0.6903 -0.2301 0.025 Uiso 1 1 calc R . . H13L H 0.6668 0.7098 -0.1676 0.025 Uiso 1 1 calc R . . C135 C 0.7143(3) 0.8118(2) -0.1897(2) 0.0191(12) Uani 1 1 d . . . H13C H 0.7228 0.7975 -0.1513 0.023 Uiso 1 1 calc R . . H13D H 0.7497 0.8327 -0.2040 0.023 Uiso 1 1 calc R . . C136 C 0.5808(3) 0.7961(3) -0.2650(2) 0.0258(14) Uani 1 1 d . . . H13I H 0.5824 0.7619 -0.2904 0.031 Uiso 1 1 calc R . . H13J H 0.5360 0.8254 -0.2649 0.031 Uiso 1 1 calc R . . C137 C 0.6324(3) 0.8817(3) -0.2474(2) 0.0239(13) Uani 1 1 d . . . H13E H 0.5874 0.9108 -0.2468 0.029 Uiso 1 1 calc R . . H13F H 0.6670 0.9036 -0.2614 0.029 Uiso 1 1 calc R . . C138 C 0.7048(3) 0.7815(3) -0.2860(2) 0.0211(13) Uani 1 1 d . . . H13A H 0.7409 0.8014 -0.3007 0.025 Uiso 1 1 calc R . . H13B H 0.7057 0.7473 -0.3113 0.025 Uiso 1 1 calc R . . C139 C 0.5892(3) 0.8251(3) -0.1679(2) 0.0241(14) Uani 1 1 d . . . H13G H 0.5955 0.8099 -0.1294 0.029 Uiso 1 1 calc R . . H13H H 0.5444 0.8547 -0.1673 0.029 Uiso 1 1 calc R . . C140 C 0.9160(3) 0.6106(3) -0.3355(2) 0.0270(14) Uani 1 1 d . . . H14I H 0.8828 0.6174 -0.3629 0.040 Uiso 1 1 calc R . . H14J H 0.9352 0.5665 -0.3311 0.040 Uiso 1 1 calc R . . H14K H 0.9522 0.6305 -0.3484 0.040 Uiso 1 1 calc R . . C141 C 0.7195(2) 0.5483(2) 0.12019(19) 0.0143(11) Uani 1 1 d . . . C142 C 0.6408(3) 0.6410(3) 0.1694(2) 0.0212(13) Uani 1 1 d . . . H142 H 0.6354 0.6853 0.1779 0.025 Uiso 1 1 calc R . . C143 C 0.6471(3) 0.5383(3) 0.2103(2) 0.0219(13) Uani 1 1 d . . . H143 H 0.6457 0.5144 0.2458 0.026 Uiso 1 1 calc R . . C144 C 0.5926(3) 0.5674(3) 0.1218(2) 0.0238(13) Uani 1 1 d . . . H144 H 0.5552 0.5631 0.1000 0.029 Uiso 1 1 calc R . . C145 C 0.7094(3) 0.6161(2) 0.1358(2) 0.0191(12) Uani 1 1 d . . . H14E H 0.7460 0.6200 0.1581 0.023 Uiso 1 1 calc R . . H14F H 0.7123 0.6407 0.1014 0.023 Uiso 1 1 calc R . . C146 C 0.6614(3) 0.5422(3) 0.0871(2) 0.0206(13) Uani 1 1 d . . . H14L H 0.6667 0.4986 0.0779 0.025 Uiso 1 1 calc R . . H14M H 0.6629 0.5654 0.0517 0.025 Uiso 1 1 calc R . . C147 C 0.6385(3) 0.6052(3) 0.2239(2) 0.0228(13) Uani 1 1 d . . . H14A H 0.6751 0.6097 0.2459 0.027 Uiso 1 1 calc R . . H14B H 0.5947 0.6212 0.2463 0.027 Uiso 1 1 calc R . . C148 C 0.5902(3) 0.5308(3) 0.1764(2) 0.0269(14) Uani 1 1 d . . . H14G H 0.5959 0.4869 0.1680 0.032 Uiso 1 1 calc R . . H14H H 0.5458 0.5460 0.1983 0.032 Uiso 1 1 calc R . . C149 C 0.7144(3) 0.5124(2) 0.1755(2) 0.0187(12) Uani 1 1 d . . . H14C H 0.7188 0.4687 0.1671 0.022 Uiso 1 1 calc R . . H14D H 0.7521 0.5148 0.1972 0.022 Uiso 1 1 calc R . . C150 C 0.5843(3) 0.6349(3) 0.1349(2) 0.0245(14) Uani 1 1 d . . . H15C H 0.5398 0.6516 0.1561 0.029 Uiso 1 1 calc R . . H15D H 0.5863 0.6585 0.0998 0.029 Uiso 1 1 calc R . . C151 C 0.9276(3) 0.3745(3) 0.0833(2) 0.0271(14) Uani 1 1 d . . . H15G H 0.9410 0.3759 0.1210 0.041 Uiso 1 1 calc R . . H15H H 0.9681 0.3617 0.0569 0.041 Uiso 1 1 calc R . . H15I H 0.8997 0.3452 0.0824 0.041 Uiso 1 1 calc R . . C152 C 0.5809(3) 0.5838(2) -0.0662(2) 0.0175(12) Uani 1 1 d . . . C153 C 0.4958(3) 0.6795(3) -0.0287(2) 0.0244(13) Uani 1 1 d . . . H153 H 0.4875 0.7135 -0.0011 0.029 Uiso 1 1 calc R . . C154 C 0.5050(3) 0.6549(3) -0.1296(2) 0.0209(13) Uani 1 1 d . . . H154 H 0.5029 0.6726 -0.1681 0.025 Uiso 1 1 calc R . . C155 C 0.4551(3) 0.5922(3) -0.0588(2) 0.0250(14) Uani 1 1 d . . . H155 H 0.4202 0.5683 -0.0510 0.030 Uiso 1 1 calc R . . C156 C 0.5650(3) 0.6370(3) -0.0237(2) 0.0209(13) Uani 1 1 d . . . H15E H 0.5668 0.6199 0.0145 0.025 Uiso 1 1 calc R . . H15F H 0.5998 0.6606 -0.0301 0.025 Uiso 1 1 calc R . . C157 C 0.5251(3) 0.5495(3) -0.0541(2) 0.0206(13) Uani 1 1 d . . . H15N H 0.5328 0.5152 -0.0808 0.025 Uiso 1 1 calc R . . H15O H 0.5270 0.5319 -0.0160 0.025 Uiso 1 1 calc R . . C158 C 0.4925(3) 0.7066(3) -0.0879(2) 0.0230(13) Uani 1 1 d . . . H15L H 0.4476 0.7348 -0.0910 0.028 Uiso 1 1 calc R . . H15M H 0.5271 0.7303 -0.0957 0.028 Uiso 1 1 calc R . . C159 C 0.4511(3) 0.6192(3) -0.1181(2) 0.0260(14) Uani 1 1 d . . . H15J H 0.4588 0.5857 -0.1457 0.031 Uiso 1 1 calc R . . H15K H 0.4058 0.6467 -0.1213 0.031 Uiso 1 1 calc R . . C160 C 0.5753(3) 0.6111(2) -0.1255(2) 0.0181(12) Uani 1 1 d . . . H16F H 0.6106 0.6337 -0.1346 0.022 Uiso 1 1 calc R . . H16G H 0.5827 0.5775 -0.1529 0.022 Uiso 1 1 calc R . . C161 C 0.4414(3) 0.6437(3) -0.0169(2) 0.0276(14) Uani 1 1 d . . . H16D H 0.4425 0.6268 0.0214 0.033 Uiso 1 1 calc R . . H16E H 0.3962 0.6714 -0.0201 0.033 Uiso 1 1 calc R . . C162 C 0.7320(3) 0.3691(3) -0.0454(3) 0.0348(16) Uani 1 1 d . . . H16A H 0.7312 0.3624 -0.0050 0.052 Uiso 1 1 calc R . . H16B H 0.7749 0.3452 -0.0638 0.052 Uiso 1 1 calc R . . H16C H 0.6945 0.3562 -0.0593 0.052 Uiso 1 1 calc R . . C163 C 0.6430(3) 0.9096(3) 0.1206(2) 0.0223(13) Uani 1 1 d . . . H16H H 0.6198 0.8858 0.0990 0.027 Uiso 1 1 calc R . . H16I H 0.6102 0.9291 0.1519 0.027 Uiso 1 1 calc R . . C164 C 0.6592(3) 0.9592(3) 0.0840(2) 0.0216(13) Uani 1 1 d . . . C165 C 0.7051(3) 0.9447(2) 0.0360(2) 0.0197(12) Uani 1 1 d . . . C166 C 0.7153(3) 0.9898(3) -0.0025(2) 0.0291(15) Uani 1 1 d . . . C167 C 0.6826(4) 1.0493(3) 0.0123(3) 0.057(2) Uani 1 1 d . . . H167 H 0.6910 1.0812 -0.0118 0.068 Uiso 1 1 calc R . . C168 C 0.6380(4) 1.0659(3) 0.0600(3) 0.057(2) Uani 1 1 d . . . C169 C 0.6264(3) 1.0195(3) 0.0952(2) 0.0349(16) Uani 1 1 d . . . H169 H 0.5954 1.0293 0.1276 0.042 Uiso 1 1 calc R . . C170 C 0.6668(3) 0.8250(2) 0.1829(2) 0.0184(12) Uani 1 1 d . . . H17C H 0.6305 0.8519 0.2076 0.022 Uiso 1 1 calc R . . H17D H 0.6451 0.8015 0.1596 0.022 Uiso 1 1 calc R . . C171 C 0.7118(3) 0.7803(2) 0.2188(2) 0.0183(12) Uani 1 1 d . . . C172 C 0.7704(3) 0.7390(2) 0.1944(2) 0.0165(12) Uani 1 1 d . . . C173 C 0.8138(3) 0.6987(2) 0.2270(2) 0.0177(12) Uani 1 1 d . . . C174 C 0.7922(3) 0.6975(3) 0.2839(2) 0.0244(13) Uani 1 1 d . . . H174 H 0.8198 0.6691 0.3069 0.029 Uiso 1 1 calc R . . C175 C 0.7332(3) 0.7350(3) 0.3087(2) 0.0293(15) Uani 1 1 d . . . C176 C 0.6941(3) 0.7778(3) 0.2757(2) 0.0247(13) Uani 1 1 d . . . H176 H 0.6547 0.8057 0.2922 0.030 Uiso 1 1 calc R . . C177 C 0.7383(3) 0.8980(2) 0.17822(19) 0.0188(12) Uani 1 1 d . . . H17A H 0.7638 0.8681 0.2039 0.023 Uiso 1 1 calc R . . H17B H 0.7048 0.9293 0.2014 0.023 Uiso 1 1 calc R . . C178 C 0.7874(3) 0.9297(2) 0.1454(2) 0.0177(12) Uani 1 1 d . . . C179 C 0.8441(3) 0.8950(2) 0.1131(2) 0.0184(12) Uani 1 1 d . . . C180 C 0.8957(3) 0.9213(2) 0.0890(2) 0.0192(12) Uani 1 1 d . . . C181 C 0.8845(3) 0.9849(3) 0.0959(2) 0.0214(13) Uani 1 1 d . . . H181 H 0.9180 1.0042 0.0795 0.026 Uiso 1 1 calc R . . C182 C 0.8269(3) 1.0214(3) 0.1256(2) 0.0253(13) Uani 1 1 d . . . C183 C 0.7794(3) 0.9918(3) 0.1511(2) 0.0218(13) Uani 1 1 d . . . H183 H 0.7407 1.0151 0.1729 0.026 Uiso 1 1 calc R . . C184 C 0.7602(3) 0.9791(3) -0.0587(2) 0.0253(14) Uani 1 1 d . . . C185 C 0.8727(4) 0.9886(5) -0.1110(3) 0.077(3) Uani 1 1 d . . . H185 H 0.9161 1.0001 -0.1074 0.092 Uiso 1 1 calc R . . C186 C 0.7703(4) 1.0120(3) -0.1600(3) 0.048(2) Uani 1 1 d . . . H186 H 0.7457 1.0398 -0.1882 0.058 Uiso 1 1 calc R . . C187 C 0.8210(3) 0.9049(3) -0.1367(2) 0.0310(15) Uani 1 1 d . . . H187 H 0.8311 0.8613 -0.1492 0.037 Uiso 1 1 calc R . . C188 C 0.8280(4) 0.9938(4) -0.0530(3) 0.060(2) Uani 1 1 d . . . H18C H 0.8528 0.9649 -0.0261 0.072 Uiso 1 1 calc R . . H18D H 0.8199 1.0358 -0.0382 0.072 Uiso 1 1 calc R . . C189 C 0.7769(4) 0.9126(3) -0.0806(2) 0.049(2) Uani 1 1 d . . . H18A H 0.8008 0.8845 -0.0528 0.059 Uiso 1 1 calc R . . H18B H 0.7343 0.9011 -0.0851 0.059 Uiso 1 1 calc R . . C190 C 0.8329(4) 1.0289(4) -0.1528(3) 0.070(2) Uani 1 1 d U . . H19A H 0.8221 1.0721 -0.1404 0.084 Uiso 1 1 calc R . . H19B H 0.8607 1.0258 -0.1892 0.084 Uiso 1 1 calc R . . C191 C 0.7850(3) 0.9462(3) -0.1796(2) 0.0363(16) Uani 1 1 d . . . H19C H 0.7422 0.9354 -0.1850 0.044 Uiso 1 1 calc R . . H19D H 0.8134 0.9412 -0.2157 0.044 Uiso 1 1 calc R . . C192 C 0.7264(4) 1.0202(3) -0.1037(2) 0.0448(19) Uani 1 1 d . . . H19E H 0.7170 1.0635 -0.0919 0.054 Uiso 1 1 calc R . . H19F H 0.6827 1.0109 -0.1084 0.054 Uiso 1 1 calc R . . C193 C 0.8857(4) 0.9215(4) -0.1288(3) 0.064(3) Uani 1 1 d . . . H19G H 0.9158 0.9146 -0.1640 0.077 Uiso 1 1 calc R . . H19H H 0.9089 0.8945 -0.0999 0.077 Uiso 1 1 calc R . . C194 C 0.6059(5) 1.1331(4) 0.0736(3) 0.090(3) Uani 1 1 d U . . H19I H 0.6202 1.1434 0.1089 0.134 Uiso 1 1 calc R . . H19J H 0.5566 1.1404 0.0769 0.134 Uiso 1 1 calc R . . H19K H 0.6202 1.1589 0.0437 0.134 Uiso 1 1 calc R . . C195 C 0.8837(3) 0.6600(2) 0.2037(2) 0.0176(12) Uani 1 1 d . . . C196 C 0.9486(3) 0.5791(2) 0.1332(2) 0.0188(12) Uani 1 1 d . . . H196 H 0.9440 0.5525 0.1020 0.023 Uiso 1 1 calc R . . C197 C 0.9900(3) 0.5806(3) 0.2268(2) 0.0202(12) Uani 1 1 d . . . H197 H 1.0118 0.5547 0.2574 0.024 Uiso 1 1 calc R . . C198 C 0.9990(3) 0.6640(2) 0.1583(2) 0.0189(12) Uani 1 1 d . . . H198 H 1.0277 0.6921 0.1436 0.023 Uiso 1 1 calc R . . C199 C 0.8780(3) 0.6170(2) 0.15622(19) 0.0162(12) Uani 1 1 d . . . H19L H 0.8499 0.5889 0.1706 0.019 Uiso 1 1 calc R . . H19M H 0.8555 0.6418 0.1258 0.019 Uiso 1 1 calc R . . C200 C 0.9292(3) 0.7021(2) 0.1804(2) 0.0201(12) Uani 1 1 d . . . H20A H 0.9080 0.7279 0.1500 0.024 Uiso 1 1 calc R . . H20B H 0.9338 0.7296 0.2103 0.024 Uiso 1 1 calc R . . C201 C 0.9825(3) 0.5388(2) 0.1794(2) 0.0178(12) Uani 1 1 d . . . H20C H 1.0275 0.5139 0.1646 0.021 Uiso 1 1 calc R . . H20D H 0.9547 0.5105 0.1939 0.021 Uiso 1 1 calc R . . C202 C 1.0334(3) 0.6233(3) 0.2049(2) 0.0213(13) Uani 1 1 d . . . H20G H 1.0786 0.5991 0.1900 0.026 Uiso 1 1 calc R . . H20H H 1.0390 0.6494 0.2355 0.026 Uiso 1 1 calc R . . C203 C 0.9198(3) 0.6196(2) 0.2499(2) 0.0191(12) Uani 1 1 d . . . H20E H 0.9252 0.6462 0.2802 0.023 Uiso 1 1 calc R . . H20F H 0.8918 0.5922 0.2657 0.023 Uiso 1 1 calc R . . C204 C 0.9922(3) 0.6226(3) 0.1112(2) 0.0202(12) Uani 1 1 d . . . H20L H 1.0375 0.5984 0.0963 0.024 Uiso 1 1 calc R . . H20M H 0.9711 0.6480 0.0806 0.024 Uiso 1 1 calc R . . C205 C 0.7137(3) 0.7304(3) 0.3707(2) 0.0437(19) Uani 1 1 d . . . H20I H 0.7115 0.6883 0.3801 0.066 Uiso 1 1 calc R . . H20J H 0.6694 0.7585 0.3807 0.066 Uiso 1 1 calc R . . H20K H 0.7475 0.7415 0.3914 0.066 Uiso 1 1 calc R . . C206 C 0.9624(3) 0.8827(2) 0.0601(2) 0.0174(12) Uani 1 1 d . . . C207 C 1.0178(3) 0.8044(3) -0.0155(2) 0.0234(13) Uani 1 1 d . . . H207 H 1.0086 0.7801 -0.0465 0.028 Uiso 1 1 calc R . . C208 C 1.0668(3) 0.7986(3) 0.0761(2) 0.0263(14) Uani 1 1 d . . . H208 H 1.0900 0.7701 0.1046 0.032 Uiso 1 1 calc R . . C209 C 1.0768(3) 0.8825(3) 0.0091(2) 0.0255(14) Uani 1 1 d . . . H209 H 1.1063 0.9098 -0.0057 0.031 Uiso 1 1 calc R . . C210 C 0.9511(3) 0.8444(3) 0.0119(2) 0.0240(13) Uani 1 1 d . . . H21C H 0.9280 0.8723 -0.0165 0.029 Uiso 1 1 calc R . . H21D H 0.9213 0.8178 0.0261 0.029 Uiso 1 1 calc R . . C211 C 1.0097(3) 0.9223(2) 0.0367(2) 0.0218(13) Uani 1 1 d . . . H21I H 1.0190 0.9465 0.0672 0.026 Uiso 1 1 calc R . . H21J H 0.9873 0.9514 0.0088 0.026 Uiso 1 1 calc R . . C212 C 1.0529(3) 0.7609(3) 0.0286(2) 0.0306(15) Uani 1 1 d . . . H21A H 1.0237 0.7340 0.0436 0.037 Uiso 1 1 calc R . . H21B H 1.0959 0.7346 0.0115 0.037 Uiso 1 1 calc R . . C213 C 1.1124(3) 0.8391(3) 0.0529(2) 0.0296(14) Uani 1 1 d . . . H21N H 1.1557 0.8133 0.0356 0.036 Uiso 1 1 calc R . . H21O H 1.1222 0.8631 0.0833 0.036 Uiso 1 1 calc R . . C214 C 1.0004(3) 0.8381(3) 0.1034(2) 0.0241(13) Uani 1 1 d . . . H21G H 1.0097 0.8622 0.1341 0.029 Uiso 1 1 calc R . . H21H H 0.9716 0.8114 0.1195 0.029 Uiso 1 1 calc R . . C215 C 1.0638(3) 0.8459(3) -0.0385(2) 0.0253(14) Uani 1 1 d . . . H21E H 1.1071 0.8205 -0.0562 0.030 Uiso 1 1 calc R . . H21F H 1.0416 0.8741 -0.0671 0.030 Uiso 1 1 calc R . . C216 C 0.8162(3) 1.0899(3) 0.1298(3) 0.0371(16) Uani 1 1 d . . . H21K H 0.7998 1.1094 0.0953 0.056 Uiso 1 1 calc R . . H21L H 0.8590 1.0995 0.1354 0.056 Uiso 1 1 calc R . . H21M H 0.7828 1.1054 0.1614 0.056 Uiso 1 1 calc R . . C301 C 0.6503(4) 0.9404(4) 0.3310(3) 0.073(3) Uani 1 1 d DU . . H30C H 0.6948 0.9120 0.3226 0.110 Uiso 1 1 calc R . . H30D H 0.6319 0.9327 0.3689 0.110 Uiso 1 1 calc R . . H30E H 0.6548 0.9827 0.3281 0.110 Uiso 1 1 calc R . . O302 O 0.6054(3) 0.9312(2) 0.2918(2) 0.0646(15) Uani 1 1 d DU . . C303 C 0.5389(4) 0.9635(4) 0.3071(3) 0.063(2) Uani 1 1 d DU . . H30F H 0.5364 1.0079 0.3095 0.076 Uiso 1 1 calc R . . H30G H 0.5231 0.9495 0.3442 0.076 Uiso 1 1 calc R . . C304 C 0.4934(4) 0.9527(4) 0.2635(3) 0.065(2) Uani 1 1 d DU . . H30H H 0.5016 0.9082 0.2568 0.078 Uiso 1 1 calc R . . H30I H 0.4454 0.9685 0.2779 0.078 Uiso 1 1 calc R . . O305 O 0.5066(3) 0.9821(3) 0.2137(2) 0.0651(15) Uani 1 1 d DU . . C306 C 0.4643(4) 0.9744(5) 0.1719(4) 0.087(3) Uani 1 1 d DU . . H30J H 0.4792 0.9916 0.1365 0.130 Uiso 1 1 calc R . . H30K H 0.4174 0.9957 0.1836 0.130 Uiso 1 1 calc R . . H30L H 0.4677 0.9306 0.1672 0.130 Uiso 1 1 calc R . . C401 C 0.9683(5) 1.0409(5) 0.2231(4) 0.092(3) Uani 1 1 d DU . . H40C H 0.9554 1.0855 0.2280 0.138 Uiso 1 1 calc R . . H40D H 0.9660 1.0311 0.1842 0.138 Uiso 1 1 calc R . . H40E H 1.0146 1.0245 0.2329 0.138 Uiso 1 1 calc R . . O402 O 0.9250(3) 1.0152(3) 0.2570(3) 0.1014(19) Uani 1 1 d DU B . C403 C 0.9212(5) 0.9566(4) 0.2447(4) 0.087(2) Uani 1 1 d DU . . H40F H 0.9677 0.9312 0.2352 0.104 Uiso 1 1 calc R A 1 H40G H 0.8969 0.9589 0.2111 0.104 Uiso 1 1 calc R A 1 C404 C 0.8870(12) 0.9243(8) 0.2899(7) 0.087(2) Uani 0.531(6) 1 d PDU B 1 H40H H 0.9141 0.9169 0.3222 0.104 Uiso 0.531(6) 1 calc PR B 1 H40I H 0.8420 0.9509 0.3025 0.104 Uiso 0.531(6) 1 calc PR B 1 O405 O 0.8795(7) 0.8700(5) 0.2720(5) 0.089(2) Uani 0.531(6) 1 d PDU B 1 C406 C 0.8573(9) 0.8323(7) 0.3101(7) 0.087(4) Uani 0.531(6) 1 d PDU B 1 H40J H 0.8486 0.7976 0.2909 0.130 Uiso 0.531(6) 1 calc PR B 1 H40K H 0.8155 0.8550 0.3311 0.130 Uiso 0.531(6) 1 calc PR B 1 H40L H 0.8918 0.8169 0.3358 0.130 Uiso 0.531(6) 1 calc PR B 1 C414 C 0.8737(13) 0.9362(11) 0.2744(6) 0.086(2) Uani 0.469(6) 1 d PDU B 2 H41C H 0.8721 0.8957 0.2603 0.103 Uiso 0.469(6) 1 calc PR B 2 H41D H 0.8290 0.9651 0.2719 0.103 Uiso 0.469(6) 1 calc PR B 2 O415 O 0.8893(7) 0.9311(6) 0.3287(5) 0.084(2) Uani 0.469(6) 1 d PDU B 2 C416 C 0.8426(10) 0.9095(9) 0.3666(7) 0.085(5) Uani 0.469(6) 1 d PDU B 2 H41E H 0.8652 0.8906 0.3989 0.128 Uiso 0.469(6) 1 calc PR B 2 H41F H 0.8258 0.8790 0.3480 0.128 Uiso 0.469(6) 1 calc PR B 2 H41G H 0.8047 0.9439 0.3790 0.128 Uiso 0.469(6) 1 calc PR B 2 C501 C 0.9738(4) 0.7892(4) 0.6078(3) 0.076(3) Uani 1 1 d DU . . H50C H 1.0076 0.7930 0.5770 0.113 Uiso 1 1 calc R . . H50D H 0.9289 0.7988 0.5944 0.113 Uiso 1 1 calc R . . H50E H 0.9845 0.7471 0.6223 0.113 Uiso 1 1 calc R . . O502 O 0.9744(3) 0.8293(3) 0.6497(2) 0.0955(18) Uani 1 1 d DU . . C503 C 0.9243(4) 0.8336(5) 0.6939(3) 0.090(2) Uani 1 1 d DU . . H50F H 0.8831 0.8279 0.6790 0.109 Uiso 1 1 calc R . . H50G H 0.9134 0.8758 0.7091 0.109 Uiso 1 1 calc R . . C504 C 0.9407(4) 0.7887(4) 0.7415(3) 0.0770(19) Uani 1 1 d DU . . H50H H 0.8996 0.7909 0.7675 0.092 Uiso 1 1 calc R . . H50I H 0.9569 0.7464 0.7268 0.092 Uiso 1 1 calc R . . O505 O 0.9910(3) 0.8037(3) 0.7696(2) 0.0641(14) Uani 1 1 d DU . . C506 C 1.0070(5) 0.7667(5) 0.8163(4) 0.103(3) Uani 1 1 d DU . . H50J H 1.0434 0.7781 0.8332 0.155 Uiso 1 1 calc R . . H50K H 1.0217 0.7236 0.8048 0.155 Uiso 1 1 calc R . . H50L H 0.9670 0.7724 0.8434 0.155 Uiso 1 1 calc R . . C601 C 0.7513(6) 0.6148(5) 0.5923(5) 0.150(5) Uani 1 1 d DU . . H60A H 0.7395 0.6055 0.6314 0.225 Uiso 1 1 calc R . . H60B H 0.7867 0.5806 0.5757 0.225 Uiso 1 1 calc R . . H60C H 0.7112 0.6209 0.5720 0.225 Uiso 1 1 calc R . . O602 O 0.7748(4) 0.6688(4) 0.5891(3) 0.115(2) Uani 1 1 d DU . . C603 C 0.7540(5) 0.6998(4) 0.5437(4) 0.081(2) Uani 1 1 d DU . . H60D H 0.7041 0.7090 0.5453 0.097 Uiso 1 1 calc R . . H60E H 0.7734 0.6749 0.5100 0.097 Uiso 1 1 calc R . . C604 C 0.7766(5) 0.7590(4) 0.5408(3) 0.077(2) Uani 1 1 d DU . . H60F H 0.7517 0.7875 0.5708 0.093 Uiso 1 1 calc R . . H60G H 0.8256 0.7509 0.5443 0.093 Uiso 1 1 calc R . . O605 O 0.7612(3) 0.7841(3) 0.4869(2) 0.0824(18) Uani 1 1 d DU . . C606 C 0.7788(6) 0.8417(4) 0.4770(5) 0.119(4) Uani 1 1 d DU . . H60H H 0.7658 0.8577 0.4404 0.178 Uiso 1 1 calc R . . H60I H 0.8276 0.8355 0.4776 0.178 Uiso 1 1 calc R . . H60J H 0.7549 0.8710 0.5060 0.178 Uiso 1 1 calc R . . C701 C 0.3368(12) 0.7856(9) 0.0981(8) 0.142(8) Uani 0.50 1 d PDU . . H70A H 0.3408 0.7478 0.0775 0.213 Uiso 0.50 1 calc PR . . H70B H 0.3611 0.8120 0.0760 0.213 Uiso 0.50 1 calc PR . . H70C H 0.2890 0.8072 0.1053 0.213 Uiso 0.50 1 calc PR . . O702 O 0.3657(8) 0.7709(6) 0.1505(6) 0.124(5) Uani 0.50 1 d PDU . . C703 C 0.3743(11) 0.8134(9) 0.1922(7) 0.132(5) Uani 0.50 1 d PDU . . H70D H 0.3299 0.8425 0.2016 0.159 Uiso 0.50 1 calc PR . . H70E H 0.4052 0.8374 0.1745 0.159 Uiso 0.50 1 calc PR . . C704 C 0.4013(10) 0.7871(9) 0.2466(8) 0.119(5) Uani 0.50 1 d PDU . . H70F H 0.3667 0.8038 0.2776 0.143 Uiso 0.50 1 calc PR . . H70G H 0.4070 0.7421 0.2461 0.143 Uiso 0.50 1 calc PR . . O705 O 0.4556(8) 0.7973(7) 0.2566(6) 0.134(5) Uani 0.50 1 d PDU . . C706 C 0.4905(11) 0.7603(10) 0.2982(9) 0.151(9) Uani 0.50 1 d PDU . . H70H H 0.5378 0.7625 0.2943 0.227 Uiso 0.50 1 calc PR . . H70I H 0.4884 0.7177 0.2938 0.227 Uiso 0.50 1 calc PR . . H70J H 0.4693 0.7751 0.3352 0.227 Uiso 0.50 1 calc PR . . C801 C 0.4900(9) 0.8075(6) 0.0951(6) 0.064(4) Uani 0.50 1 d PDU . . H80C H 0.5281 0.7755 0.1067 0.096 Uiso 0.50 1 calc PR . . H80D H 0.4712 0.7922 0.0643 0.096 Uiso 0.50 1 calc PR . . H80E H 0.4551 0.8183 0.1266 0.096 Uiso 0.50 1 calc PR . . O802 O 0.5120(6) 0.8587(6) 0.0778(5) 0.084(3) Uani 0.50 1 d PDU . . C803 C 0.4909(9) 0.8819(7) 0.0280(6) 0.086(4) Uani 0.50 1 d PDU . . H80F H 0.4423 0.8832 0.0286 0.103 Uiso 0.50 1 calc PR . . H80G H 0.5154 0.8529 -0.0017 0.103 Uiso 0.50 1 calc PR . . C804 C 0.5001(9) 0.9452(7) 0.0120(7) 0.090(4) Uani 0.50 1 d PDU . . H80H H 0.5464 0.9474 0.0181 0.108 Uiso 0.50 1 calc PR . . H80I H 0.4941 0.9529 -0.0280 0.108 Uiso 0.50 1 calc PR . . O805 O 0.4534(7) 0.9889(6) 0.0439(5) 0.096(4) Uani 0.50 1 d PDU . . C806 C 0.4503(10) 1.0497(7) 0.0285(8) 0.097(6) Uani 0.50 1 d PDU . . H80J H 0.4046 1.0751 0.0388 0.146 Uiso 0.50 1 calc PR . . H80K H 0.4614 1.0520 -0.0119 0.146 Uiso 0.50 1 calc PR . . H80L H 0.4827 1.0648 0.0478 0.146 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 0.01314(10) 0.01343(11) 0.01175(9) -0.00111(7) -0.00266(7) -0.00212(8) U2 0.01653(11) 0.01318(11) 0.01399(9) -0.00113(8) -0.00108(8) -0.00210(9) S1 0.0195(8) 0.0204(8) 0.0218(7) -0.0039(6) -0.0012(6) -0.0059(6) S2 0.0271(8) 0.0234(8) 0.0183(6) 0.0005(6) 0.0017(6) -0.0047(7) S3 0.0231(8) 0.0205(8) 0.0254(7) -0.0020(6) 0.0034(6) -0.0054(7) S4 0.0213(8) 0.0203(8) 0.0270(7) 0.0014(6) -0.0060(6) -0.0009(7) O1 0.0129(19) 0.014(2) 0.0148(17) -0.0016(15) -0.0022(14) -0.0021(16) O2 0.017(2) 0.015(2) 0.0177(18) -0.0012(15) -0.0041(15) -0.0003(17) O3 0.0147(19) 0.021(2) 0.0139(17) -0.0030(15) -0.0026(14) -0.0039(17) O4 0.018(2) 0.020(2) 0.0144(17) -0.0036(15) -0.0013(15) 0.0011(17) O5 0.020(2) 0.013(2) 0.0217(18) 0.0027(16) -0.0028(15) -0.0006(17) O6 0.019(2) 0.024(2) 0.0177(18) -0.0010(16) -0.0043(15) -0.0055(18) N1 0.013(2) 0.016(2) 0.0119(19) 0.0018(17) -0.0029(17) -0.004(2) N2 0.017(2) 0.018(3) 0.019(2) 0.0021(19) -0.0022(18) -0.004(2) C1 0.012(3) 0.014(3) 0.021(3) -0.007(2) -0.004(2) 0.002(2) C2 0.015(3) 0.021(3) 0.012(2) -0.004(2) -0.006(2) -0.008(2) C3 0.014(3) 0.012(3) 0.015(2) 0.003(2) -0.009(2) -0.003(2) C4 0.013(3) 0.012(3) 0.015(2) -0.002(2) -0.006(2) -0.002(2) C5 0.019(3) 0.024(3) 0.019(3) 0.004(2) -0.002(2) -0.009(3) C6 0.016(3) 0.020(3) 0.031(3) -0.001(2) -0.009(2) -0.004(3) C7 0.011(3) 0.018(3) 0.019(3) -0.008(2) -0.005(2) 0.000(2) C8 0.013(3) 0.017(3) 0.017(2) -0.004(2) 0.001(2) -0.004(2) C9 0.018(3) 0.025(3) 0.015(2) 0.000(2) -0.002(2) -0.011(3) C10 0.022(3) 0.024(3) 0.010(2) 0.000(2) -0.002(2) -0.015(3) C11 0.020(3) 0.027(3) 0.016(2) 0.000(2) -0.002(2) -0.013(3) C12 0.029(4) 0.052(4) 0.012(3) 0.004(3) -0.006(2) -0.016(3) C13 0.023(3) 0.048(4) 0.016(3) -0.006(3) 0.001(2) -0.010(3) C14 0.015(3) 0.037(4) 0.018(3) -0.005(2) 0.002(2) -0.006(3) C15 0.012(3) 0.017(3) 0.017(2) -0.007(2) -0.002(2) -0.004(2) C16 0.018(3) 0.020(3) 0.017(3) -0.003(2) -0.001(2) -0.009(3) C17 0.025(3) 0.015(3) 0.013(2) -0.001(2) -0.006(2) -0.009(3) C18 0.015(3) 0.020(3) 0.017(2) 0.007(2) -0.003(2) -0.004(2) C19 0.016(3) 0.022(3) 0.017(3) 0.000(2) -0.010(2) -0.004(3) C20 0.022(3) 0.019(3) 0.017(3) -0.003(2) -0.003(2) -0.007(3) C21 0.019(3) 0.020(3) 0.015(2) -0.003(2) -0.001(2) -0.005(3) C22 0.017(3) 0.020(3) 0.016(2) 0.000(2) 0.000(2) -0.007(2) C23 0.015(3) 0.024(3) 0.018(3) 0.007(2) -0.005(2) -0.004(3) C24 0.020(3) 0.025(3) 0.014(2) 0.005(2) 0.001(2) -0.006(3) C25 0.022(3) 0.019(3) 0.018(3) -0.005(2) 0.005(2) -0.003(3) C26 0.019(3) 0.016(3) 0.014(2) 0.002(2) -0.004(2) -0.004(2) C27 0.018(3) 0.018(3) 0.015(2) -0.003(2) -0.004(2) -0.003(2) C28 0.018(3) 0.024(3) 0.020(3) 0.004(2) -0.002(2) -0.006(3) C29 0.022(3) 0.030(4) 0.016(3) -0.004(2) 0.002(2) -0.003(3) C30 0.014(3) 0.021(3) 0.016(2) 0.005(2) -0.004(2) -0.002(2) C31 0.016(3) 0.020(3) 0.019(3) 0.003(2) 0.005(2) 0.001(2) C32 0.021(3) 0.016(3) 0.050(4) 0.004(3) -0.004(3) 0.007(3) C33 0.026(3) 0.023(3) 0.018(3) 0.007(2) -0.007(2) -0.011(3) C34 0.036(4) 0.018(3) 0.034(3) 0.000(3) -0.018(3) -0.006(3) C35 0.038(4) 0.041(4) 0.026(3) 0.019(3) -0.019(3) -0.014(3) C36 0.028(3) 0.026(4) 0.027(3) 0.005(3) -0.008(3) -0.007(3) C37 0.030(4) 0.027(4) 0.034(3) 0.000(3) -0.016(3) -0.010(3) C38 0.020(3) 0.027(3) 0.021(3) 0.005(2) -0.004(2) -0.010(3) C39 0.040(4) 0.027(4) 0.054(4) 0.019(3) -0.027(3) -0.013(3) C40 0.026(3) 0.032(4) 0.028(3) 0.004(3) -0.013(3) -0.008(3) C41 0.033(4) 0.048(4) 0.024(3) 0.016(3) -0.010(3) -0.015(3) C42 0.029(4) 0.026(4) 0.033(3) 0.002(3) -0.016(3) 0.001(3) C43 0.031(4) 0.088(6) 0.017(3) -0.013(3) 0.002(3) -0.008(4) C44 0.012(3) 0.019(3) 0.019(3) 0.001(2) -0.005(2) -0.003(2) C45 0.019(3) 0.020(3) 0.024(3) -0.003(2) 0.003(2) 0.003(3) C46 0.013(3) 0.030(4) 0.023(3) 0.003(2) -0.007(2) -0.003(3) C47 0.015(3) 0.027(3) 0.020(3) 0.008(2) -0.003(2) -0.003(3) C48 0.014(3) 0.015(3) 0.020(3) -0.002(2) -0.001(2) -0.001(2) C49 0.014(3) 0.020(3) 0.019(3) 0.002(2) -0.005(2) -0.004(2) C50 0.023(3) 0.028(4) 0.021(3) 0.008(2) -0.004(2) -0.003(3) C51 0.018(3) 0.028(4) 0.027(3) 0.005(3) -0.001(2) -0.006(3) C52 0.014(3) 0.030(3) 0.019(3) 0.002(2) -0.008(2) -0.006(3) C53 0.014(3) 0.028(3) 0.021(3) 0.001(2) -0.004(2) -0.004(3) C54 0.027(3) 0.043(4) 0.020(3) -0.008(3) -0.006(2) -0.011(3) C55 0.019(3) 0.027(3) 0.016(3) 0.004(2) -0.001(2) -0.003(3) C56 0.018(3) 0.018(3) 0.020(3) -0.001(2) 0.000(2) -0.003(3) C57 0.018(3) 0.017(3) 0.013(2) 0.000(2) -0.002(2) -0.005(2) C58 0.017(3) 0.015(3) 0.017(2) -0.001(2) -0.005(2) -0.003(2) C59 0.027(3) 0.026(3) 0.016(3) 0.002(2) -0.001(2) 0.003(3) C60 0.033(4) 0.027(4) 0.015(3) 0.001(2) 0.000(2) 0.005(3) C61 0.019(3) 0.023(3) 0.018(3) -0.003(2) 0.003(2) 0.002(3) C62 0.017(3) 0.022(3) 0.021(3) 0.005(2) -0.005(2) 0.000(3) C63 0.022(3) 0.018(3) 0.019(3) 0.002(2) -0.005(2) -0.004(3) C64 0.022(3) 0.016(3) 0.024(3) 0.002(2) -0.009(2) -0.005(3) C65 0.024(3) 0.014(3) 0.023(3) 0.001(2) -0.008(2) -0.001(3) C66 0.025(3) 0.020(3) 0.036(3) 0.004(3) -0.004(3) -0.002(3) C67 0.023(3) 0.018(3) 0.035(3) -0.004(3) -0.001(3) 0.001(3) C68 0.018(3) 0.025(3) 0.021(3) -0.004(2) 0.002(2) 0.001(3) C69 0.020(3) 0.019(3) 0.021(3) -0.007(2) -0.001(2) 0.000(3) C70 0.014(3) 0.015(3) 0.028(3) -0.003(2) -0.001(2) 0.001(2) C71 0.025(3) 0.016(3) 0.021(3) -0.004(2) -0.006(2) -0.008(3) C72 0.016(3) 0.014(3) 0.024(3) -0.004(2) -0.006(2) 0.002(2) C73 0.019(3) 0.024(3) 0.030(3) -0.008(3) -0.008(2) 0.000(3) C74 0.027(4) 0.035(4) 0.022(3) -0.009(3) -0.004(2) -0.001(3) C75 0.026(3) 0.026(4) 0.020(3) -0.008(2) 0.002(2) -0.001(3) C76 0.020 0.017 0.012 -0.001 0.000 -0.003 C77 0.033 0.027 0.026 0.001 -0.006 -0.014 C78 0.035 0.022 0.023 0.003 -0.001 -0.002 C79 0.030 0.038 0.019 -0.013 -0.001 -0.010 C80 0.025 0.021 0.024 0.002 -0.002 -0.002 C81 0.018 0.035 0.026 -0.004 -0.001 0.000 C82 0.026 0.028 0.025 0.000 -0.009 -0.012 C83 0.030 0.012 0.050 -0.003 0.002 -0.005 C84 0.027 0.038 0.027 0.011 -0.010 -0.006 C85 0.030 0.024 0.027 -0.002 -0.007 -0.003 C86 0.043 0.050 0.023 0.009 0.009 0.013 C87 0.028 0.012 0.023 0.004 -0.006 -0.003 C88 0.052 0.026 0.019 -0.001 -0.001 -0.016 C89 0.034 0.024 0.031 0.018 -0.007 -0.006 C90 0.031 0.026 0.025 0.009 -0.006 -0.009 C91 0.038 0.030 0.022 0.004 -0.005 -0.022 C92 0.020 0.015 0.023 0.002 -0.007 -0.005 C93 0.041 0.048 0.016 0.009 -0.006 -0.018 C94 0.034 0.024 0.031 0.011 -0.003 -0.010 C95 0.029 0.020 0.033 0.013 -0.009 -0.004 C96 0.036 0.017 0.022 0.006 0.005 -0.003 C97 0.039 0.019 0.040 -0.001 -0.008 0.009 C98 0.019 0.017 0.024 0.000 -0.001 -0.002 C99 0.022 0.027 0.025 -0.003 0.007 -0.003 C100 0.034 0.027 0.033 0.015 -0.004 -0.009 C101 0.017 0.040 0.029 0.004 -0.003 -0.007 C102 0.023 0.023 0.022 0.001 -0.001 -0.005 C103 0.024 0.031 0.026 0.003 -0.007 -0.010 C104 0.025 0.039 0.027 -0.003 -0.001 -0.003 C105 0.029 0.031 0.038 0.003 -0.003 -0.009 C106 0.025 0.021 0.027 0.001 -0.005 0.001 C107 0.019 0.036 0.025 0.005 -0.001 0.000 C108 0.037 0.072 0.030 -0.028 -0.009 0.004 U3 0.01488(10) 0.01499(11) 0.01207(9) 0.00042(8) -0.00257(7) -0.00371(9) U4 0.02479(12) 0.01532(11) 0.01300(9) 0.00064(8) 0.00182(8) -0.00225(9) S5 0.0318(9) 0.0316(10) 0.0258(7) 0.0068(7) 0.0023(7) 0.0091(8) S6 0.0237(8) 0.0265(9) 0.0183(6) -0.0029(6) -0.0030(6) 0.0008(7) S7 0.0330(9) 0.0319(9) 0.0209(7) 0.0001(6) -0.0007(6) -0.0117(8) S8 0.0241(8) 0.0334(9) 0.0262(7) -0.0078(7) -0.0012(6) -0.0069(7) O7 0.019(2) 0.017(2) 0.0129(16) 0.0007(15) -0.0017(14) -0.0050(17) O8 0.016(2) 0.017(2) 0.0147(17) 0.0005(15) -0.0021(14) -0.0024(17) O9 0.015(2) 0.017(2) 0.0182(17) 0.0025(15) -0.0026(15) -0.0040(17) O10 0.026(2) 0.020(2) 0.0163(18) 0.0021(16) -0.0014(16) -0.0046(18) O11 0.024(2) 0.017(2) 0.0113(16) 0.0002(15) 0.0010(15) -0.0045(17) O12 0.020(2) 0.015(2) 0.0250(19) 0.0034(16) 0.0011(16) -0.0016(17) N3 0.010(2) 0.019(3) 0.014(2) 0.0037(18) -0.0028(17) 0.000(2) N4 0.019(2) 0.013(2) 0.016(2) -0.0002(18) -0.0003(18) -0.002(2) C109 0.013(3) 0.019(3) 0.017(2) 0.003(2) 0.000(2) -0.006(2) C110 0.015(3) 0.017(3) 0.018(2) 0.002(2) 0.001(2) -0.008(2) C111 0.015(3) 0.024(3) 0.019(3) -0.002(2) 0.000(2) -0.011(3) C112 0.017(3) 0.018(3) 0.016(2) 0.004(2) -0.006(2) -0.010(2) C113 0.022(3) 0.023(3) 0.018(3) 0.005(2) -0.004(2) -0.010(3) C114 0.017(3) 0.022(3) 0.019(3) -0.001(2) 0.000(2) -0.010(3) C115 0.018(3) 0.021(3) 0.021(3) 0.003(2) -0.004(2) -0.008(3) C116 0.018(3) 0.020(3) 0.020(3) 0.002(2) -0.005(2) -0.003(3) C117 0.018(3) 0.018(3) 0.016(2) 0.000(2) -0.005(2) -0.008(2) C118 0.018(3) 0.017(3) 0.016(2) -0.003(2) -0.006(2) -0.008(2) C119 0.017(3) 0.015(3) 0.011(2) -0.003(2) -0.004(2) -0.007(2) C120 0.021(3) 0.020(3) 0.015(2) 0.005(2) -0.006(2) -0.009(3) C121 0.021(3) 0.018(3) 0.019(3) 0.002(2) -0.006(2) -0.006(3) C122 0.017(3) 0.020(3) 0.018(3) -0.007(2) -0.004(2) -0.005(3) C123 0.024(3) 0.017(3) 0.017(3) -0.001(2) -0.001(2) -0.008(3) C124 0.017(3) 0.021(3) 0.008(2) 0.001(2) -0.003(2) -0.007(2) C125 0.025(3) 0.012(3) 0.009(2) 0.000(2) -0.006(2) -0.007(2) C126 0.018(3) 0.022(3) 0.010(2) 0.002(2) -0.002(2) -0.009(3) C127 0.023(3) 0.023(3) 0.017(3) 0.005(2) -0.004(2) -0.012(3) C128 0.025(3) 0.018(3) 0.022(3) 0.003(2) -0.008(2) -0.007(3) C129 0.020(3) 0.022(3) 0.021(3) 0.000(2) -0.005(2) -0.003(3) C130 0.017(3) 0.019(3) 0.016(2) 0.004(2) -0.002(2) -0.007(2) C131 0.021(3) 0.034(4) 0.027(3) 0.015(3) -0.008(2) -0.013(3) C132 0.024(3) 0.028(4) 0.019(3) 0.010(2) -0.004(2) -0.007(3) C133 0.020(3) 0.020(3) 0.027(3) 0.002(2) -0.003(2) -0.004(3) C134 0.021(3) 0.027(3) 0.019(3) 0.008(2) -0.003(2) -0.013(3) C135 0.017(3) 0.022(3) 0.021(3) 0.005(2) -0.004(2) -0.011(3) C136 0.020(3) 0.032(4) 0.027(3) 0.009(3) -0.010(2) -0.007(3) C137 0.019(3) 0.018(3) 0.030(3) 0.010(3) 0.000(2) 0.002(3) C138 0.027(3) 0.020(3) 0.017(3) 0.006(2) -0.004(2) -0.006(3) C139 0.015(3) 0.033(4) 0.020(3) 0.010(3) -0.004(2) 0.002(3) C140 0.027(3) 0.039(4) 0.013(3) 0.000(3) -0.004(2) -0.003(3) C141 0.012(3) 0.019(3) 0.012(2) 0.001(2) -0.003(2) -0.004(2) C142 0.021(3) 0.022(3) 0.019(3) -0.002(2) 0.001(2) -0.003(3) C143 0.023(3) 0.032(4) 0.013(2) 0.006(2) -0.003(2) -0.009(3) C144 0.018(3) 0.038(4) 0.019(3) 0.001(3) -0.007(2) -0.012(3) C145 0.021(3) 0.024(3) 0.014(2) 0.004(2) -0.006(2) -0.008(3) C146 0.022(3) 0.025(3) 0.015(2) 0.000(2) -0.002(2) -0.006(3) C147 0.020(3) 0.034(4) 0.014(2) -0.006(2) -0.001(2) -0.006(3) C148 0.024(3) 0.034(4) 0.025(3) 0.000(3) 0.001(2) -0.013(3) C149 0.021(3) 0.020(3) 0.017(3) 0.004(2) -0.006(2) -0.006(3) C150 0.017(3) 0.037(4) 0.017(3) 0.001(3) -0.002(2) -0.002(3) C151 0.031(4) 0.022(3) 0.027(3) 0.005(3) -0.004(3) -0.005(3) C152 0.018(3) 0.021(3) 0.016(2) 0.006(2) -0.006(2) -0.009(3) C153 0.020(3) 0.029(4) 0.024(3) -0.003(3) -0.002(2) -0.007(3) C154 0.019(3) 0.029(3) 0.018(3) 0.010(2) -0.006(2) -0.012(3) C155 0.018(3) 0.035(4) 0.029(3) 0.013(3) -0.006(2) -0.021(3) C156 0.019(3) 0.032(4) 0.015(2) 0.001(2) -0.003(2) -0.010(3) C157 0.018(3) 0.027(3) 0.020(3) 0.005(2) -0.003(2) -0.012(3) C158 0.017(3) 0.022(3) 0.032(3) 0.007(3) -0.005(2) -0.006(3) C159 0.022(3) 0.029(4) 0.030(3) 0.009(3) -0.010(2) -0.009(3) C160 0.022(3) 0.020(3) 0.015(2) 0.002(2) -0.001(2) -0.010(3) C161 0.017(3) 0.040(4) 0.027(3) 0.004(3) -0.004(2) -0.009(3) C162 0.027(4) 0.023(4) 0.054(4) 0.011(3) -0.005(3) -0.007(3) C163 0.019(3) 0.020(3) 0.024(3) 0.000(2) -0.006(2) 0.004(3) C164 0.025(3) 0.017(3) 0.021(3) 0.005(2) -0.010(2) 0.001(3) C165 0.025(3) 0.016(3) 0.019(3) 0.000(2) -0.007(2) -0.006(3) C166 0.048(4) 0.017(3) 0.020(3) 0.002(2) 0.000(3) -0.006(3) C167 0.100(7) 0.026(4) 0.033(4) 0.011(3) 0.015(4) -0.006(4) C168 0.105(7) 0.014(4) 0.039(4) 0.004(3) 0.011(4) 0.003(4) C169 0.050(4) 0.025(4) 0.022(3) 0.005(3) 0.001(3) 0.002(3) C170 0.015(3) 0.021(3) 0.017(3) -0.001(2) 0.005(2) -0.002(2) C171 0.020(3) 0.014(3) 0.019(3) 0.001(2) 0.002(2) -0.001(2) C172 0.021(3) 0.013(3) 0.016(2) -0.001(2) 0.002(2) -0.006(2) C173 0.024(3) 0.013(3) 0.015(2) -0.005(2) 0.004(2) -0.004(2) C174 0.034(4) 0.021(3) 0.017(3) 0.005(2) -0.006(2) -0.003(3) C175 0.036(4) 0.035(4) 0.014(3) 0.004(3) 0.001(2) -0.004(3) C176 0.028(3) 0.020(3) 0.020(3) -0.002(2) 0.008(2) 0.001(3) C177 0.022(3) 0.021(3) 0.012(2) -0.001(2) 0.003(2) -0.005(3) C178 0.019(3) 0.020(3) 0.017(3) 0.002(2) -0.007(2) -0.009(3) C179 0.024(3) 0.015(3) 0.016(2) 0.005(2) -0.005(2) -0.005(3) C180 0.024(3) 0.018(3) 0.013(2) -0.001(2) -0.003(2) 0.000(3) C181 0.022(3) 0.023(3) 0.020(3) 0.000(2) -0.001(2) -0.008(3) C182 0.035(4) 0.019(3) 0.022(3) 0.000(2) -0.005(3) -0.007(3) C183 0.025(3) 0.018(3) 0.021(3) -0.004(2) -0.002(2) -0.002(3) C184 0.040(4) 0.020(3) 0.017(3) 0.008(2) -0.004(2) -0.009(3) C185 0.031(4) 0.130(9) 0.080(6) -0.079(6) 0.018(4) -0.041(5) C186 0.078(6) 0.031(4) 0.024(3) 0.010(3) 0.002(3) 0.004(4) C187 0.051(4) 0.023(4) 0.017(3) -0.001(2) 0.004(3) -0.008(3) C188 0.045(5) 0.097(7) 0.039(4) -0.030(4) -0.012(3) -0.013(5) C189 0.096(6) 0.020(4) 0.027(3) 0.000(3) 0.019(4) -0.019(4) C190 0.091(5) 0.061(4) 0.063(4) -0.008(3) 0.017(3) -0.037(4) C191 0.039(4) 0.042(4) 0.026(3) -0.004(3) -0.006(3) -0.004(3) C192 0.054(5) 0.040(4) 0.026(3) 0.000(3) -0.007(3) 0.015(4) C193 0.038(5) 0.107(8) 0.035(4) -0.015(4) -0.012(3) 0.010(5) C194 0.144(7) 0.042(5) 0.059(5) 0.008(4) 0.031(5) 0.004(5) C195 0.020(3) 0.016(3) 0.016(2) 0.001(2) -0.001(2) -0.004(2) C196 0.018(3) 0.018(3) 0.021(3) -0.004(2) -0.003(2) -0.006(3) C197 0.020(3) 0.020(3) 0.021(3) 0.005(2) -0.008(2) -0.003(3) C198 0.022(3) 0.020(3) 0.018(3) 0.006(2) -0.003(2) -0.012(3) C199 0.018(3) 0.016(3) 0.014(2) 0.003(2) -0.003(2) -0.003(2) C200 0.027(3) 0.017(3) 0.019(3) -0.001(2) -0.005(2) -0.008(3) C201 0.014(3) 0.017(3) 0.023(3) 0.001(2) 0.000(2) -0.005(2) C202 0.019(3) 0.023(3) 0.024(3) 0.000(2) -0.008(2) -0.007(3) C203 0.024(3) 0.017(3) 0.017(3) 0.002(2) -0.003(2) -0.005(3) C204 0.019(3) 0.024(3) 0.016(3) 0.000(2) -0.003(2) -0.003(3) C205 0.046(4) 0.050(5) 0.020(3) 0.003(3) 0.010(3) 0.010(4) C206 0.020(3) 0.015(3) 0.017(2) 0.002(2) -0.002(2) -0.005(2) C207 0.025(3) 0.024(3) 0.021(3) -0.002(2) 0.004(2) -0.008(3) C208 0.024(3) 0.023(3) 0.028(3) 0.008(3) 0.000(2) -0.001(3) C209 0.019(3) 0.029(4) 0.031(3) 0.006(3) -0.002(2) -0.011(3) C210 0.021(3) 0.029(4) 0.022(3) 0.000(2) 0.001(2) -0.005(3) C211 0.027(3) 0.020(3) 0.021(3) 0.005(2) -0.003(2) -0.011(3) C212 0.026(3) 0.021(3) 0.040(3) 0.001(3) 0.009(3) -0.002(3) C213 0.021(3) 0.034(4) 0.032(3) 0.001(3) -0.002(3) -0.004(3) C214 0.025(3) 0.025(3) 0.022(3) 0.007(2) -0.005(2) -0.005(3) C215 0.024(3) 0.027(4) 0.023(3) 0.002(3) 0.003(2) -0.005(3) C216 0.041(4) 0.020(4) 0.048(4) -0.010(3) 0.009(3) -0.010(3) C301 0.103(7) 0.059(6) 0.050(5) 0.006(4) -0.020(5) -0.002(5) O302 0.068(4) 0.053(3) 0.062(3) -0.015(3) 0.013(3) 0.000(3) C303 0.066(5) 0.043(4) 0.064(4) -0.004(4) 0.032(4) 0.001(4) C304 0.059(4) 0.041(4) 0.087(5) -0.001(4) 0.028(4) -0.014(4) O305 0.053(3) 0.070(4) 0.068(3) -0.013(3) 0.015(3) -0.016(3) C306 0.044(5) 0.116(8) 0.105(7) -0.049(6) -0.014(5) -0.021(5) C401 0.070(6) 0.110(7) 0.093(6) -0.036(5) 0.039(5) -0.031(5) O402 0.105(4) 0.092(4) 0.107(4) -0.048(3) 0.042(3) -0.041(3) C403 0.103(4) 0.077(4) 0.083(4) -0.033(4) 0.005(3) -0.026(4) C404 0.108(4) 0.076(4) 0.080(4) -0.027(4) -0.001(4) -0.028(4) O405 0.113(5) 0.077(5) 0.080(5) -0.023(4) -0.004(4) -0.031(4) C406 0.106(9) 0.078(9) 0.088(9) -0.006(8) 0.005(8) -0.049(8) C414 0.108(4) 0.075(4) 0.078(4) -0.026(4) -0.003(4) -0.027(4) O415 0.106(5) 0.075(5) 0.074(5) -0.016(4) -0.005(4) -0.028(4) C416 0.110(10) 0.079(9) 0.075(9) -0.003(8) -0.004(8) -0.041(8) C501 0.065(5) 0.099(7) 0.062(5) -0.021(5) -0.015(4) -0.014(5) O502 0.082(4) 0.147(5) 0.064(3) -0.008(3) 0.000(3) -0.041(4) C503 0.074(4) 0.133(5) 0.063(4) -0.001(4) 0.000(3) -0.027(4) C504 0.063(4) 0.104(4) 0.067(4) 0.005(3) -0.001(3) -0.030(3) O505 0.058(3) 0.082(4) 0.062(3) 0.021(3) -0.023(2) -0.031(3) C506 0.080(6) 0.131(7) 0.094(6) 0.060(6) -0.013(5) -0.021(6) C601 0.157(10) 0.128(10) 0.201(12) 0.066(9) -0.036(9) -0.102(8) O602 0.114(5) 0.123(6) 0.111(5) 0.043(4) -0.046(4) -0.025(5) C603 0.068(5) 0.080(6) 0.095(5) 0.030(5) -0.032(4) -0.014(4) C604 0.070(5) 0.073(5) 0.083(5) 0.018(4) -0.018(4) -0.004(4) O605 0.091(4) 0.073(4) 0.083(4) 0.005(3) -0.016(3) -0.019(4) C606 0.154(10) 0.062(7) 0.154(10) -0.015(7) -0.011(8) -0.053(7) C701 0.208(18) 0.063(12) 0.147(16) 0.055(12) 0.039(15) -0.049(13) O702 0.171(11) 0.057(8) 0.145(11) 0.032(7) 0.031(9) -0.053(8) C703 0.167(11) 0.071(9) 0.156(11) 0.012(8) 0.052(10) -0.051(8) C704 0.136(11) 0.073(8) 0.154(11) -0.011(8) 0.044(10) -0.058(8) O705 0.145(11) 0.082(8) 0.173(11) 0.019(8) 0.063(9) -0.059(8) C706 0.174(17) 0.086(13) 0.160(16) 0.095(12) 0.042(14) -0.002(13) C801 0.120(11) 0.025(7) 0.050(8) -0.022(6) 0.002(8) -0.024(8) O802 0.070(6) 0.098(6) 0.070(5) -0.024(5) -0.013(5) 0.012(5) C803 0.074(6) 0.096(7) 0.079(6) -0.024(6) -0.018(6) -0.001(6) C804 0.079(7) 0.098(7) 0.089(7) -0.008(6) -0.013(6) -0.012(6) O805 0.091(6) 0.099(7) 0.099(6) -0.010(6) -0.021(5) -0.018(6) C806 0.096(11) 0.100(12) 0.101(11) 0.006(10) -0.040(9) -0.022(10) _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 2.097(3) . ? U1 O3 2.104(3) . ? U1 O1 2.112(3) . ? U1 N1 2.550(4) . ? U1 S1 2.7411(14) . ? U1 S4 2.7672(15) . ? U1 S3 2.8085(14) . ? U1 S2 3.0203(15) . ? U1 U2 3.8164(3) . ? U2 O5 2.092(3) . ? U2 O6 2.107(4) . ? U2 O4 2.119(3) . ? U2 N2 2.529(4) . ? U2 S2 2.7631(13) . ? U2 S3 2.7657(14) . ? U2 S1 2.8584(14) . ? U2 S4 2.9235(15) . ? S1 S2 2.0499(19) . ? S3 S4 2.0527(19) . ? O1 C3 1.359(6) . ? O2 C10 1.368(6) . ? O3 C17 1.374(6) . ? O4 C57 1.364(5) . ? O5 C64 1.362(6) . ? O6 C71 1.366(6) . ? N1 C15 1.486(6) . ? N1 C1 1.489(6) . ? N1 C8 1.509(6) . ? N2 C55 1.495(6) . ? N2 C69 1.507(7) . ? N2 C62 1.512(6) . ? C1 C2 1.509(7) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C7 1.382(7) . ? C2 C3 1.402(7) . ? C3 C4 1.416(6) . ? C4 C5 1.394(7) . ? C4 C22 1.534(7) . ? C5 C6 1.398(7) . ? C5 H5 0.9500 . ? C6 C7 1.388(7) . ? C6 C32 1.496(7) . ? C7 H7 0.9500 . ? C8 C9 1.501(7) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.383(8) . ? C9 C14 1.395(7) . ? C10 C11 1.421(7) . ? C11 C12 1.395(7) . ? C11 C33 1.508(8) . ? C12 C13 1.392(8) . ? C12 H12 0.9500 . ? C13 C14 1.374(7) . ? C13 C43 1.521(7) . ? C14 H14 0.9500 . ? C15 C16 1.517(7) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C21 1.383(7) . ? C16 C17 1.408(7) . ? C17 C18 1.400(7) . ? C18 C19 1.391(7) . ? C18 C44 1.554(7) . ? C19 C20 1.384(7) . ? C19 H19 0.9500 . ? C20 C21 1.393(7) . ? C20 C54 1.511(7) . ? C21 H21 0.9500 . ? C22 C27 1.544(7) . ? C22 C26 1.548(7) . ? C22 C30 1.549(6) . ? C23 C31 1.521(7) . ? C23 C28 1.537(7) . ? C23 C26 1.553(7) . ? C23 H23 1.0000 . ? C24 C29 1.523(8) . ? C24 C30 1.528(7) . ? C24 C28 1.535(7) . ? C24 H24 1.0000 . ? C25 C31 1.533(7) . ? C25 C29 1.538(7) . ? C25 C27 1.546(7) . ? C25 H25 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 C41 1.541(7) . ? C33 C37 1.553(8) . ? C33 C38 1.554(7) . ? C34 C42 1.514(8) . ? C34 C39 1.532(8) . ? C34 C37 1.553(8) . ? C34 H34 1.0000 . ? C35 C41 1.514(9) . ? C35 C40 1.521(8) . ? C35 C39 1.540(9) . ? C35 H35 1.0000 . ? C36 C42 1.503(8) . ? C36 C38 1.523(8) . ? C36 C40 1.527(7) . ? C36 H36 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 C48 1.548(7) . ? C44 C52 1.549(7) . ? C44 C49 1.552(6) . ? C45 C53 1.526(7) . ? C45 C48 1.537(7) . ? C45 C50 1.542(8) . ? C45 H45 1.0000 . ? C46 C50 1.521(8) . ? C46 C52 1.537(7) . ? C46 C51 1.540(7) . ? C46 H46 1.0000 . ? C47 C51 1.525(7) . ? C47 C53 1.525(8) . ? C47 C49 1.547(7) . ? C47 H47 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(7) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C61 1.378(7) . ? C56 C57 1.408(7) . ? C57 C58 1.423(7) . ? C58 C59 1.404(7) . ? C58 C76 1.529(7) . ? C59 C60 1.379(8) . ? C59 H59 0.9500 . ? C60 C61 1.392(7) . ? C60 C86 1.506(7) . ? C61 H61 0.9500 . ? C62 C63 1.499(7) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C68 1.373(8) . ? C63 C64 1.407(7) . ? C64 C65 1.407(7) . ? C65 C66 1.402(8) . ? C65 C87 1.525(7) . ? C66 C67 1.395(7) . ? C66 H66 0.9500 . ? C67 C68 1.379(7) . ? C67 C97 1.509(8) . ? C68 H68 0.9500 . ? C69 C70 1.516(7) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C75 1.381(7) . ? C70 C71 1.417(7) . ? C71 C72 1.405(7) . ? C72 C73 1.395(7) . ? C72 C98 1.534(7) . ? C73 C74 1.388(7) . ? C73 H73 0.9500 . ? C74 C75 1.392(8) . ? C74 C108 1.497(8) . ? C75 H75 0.9500 . ? C76 C81 1.532(7) . ? C76 C80 1.541(7) . ? C76 C84 1.552(7) . ? C77 C82 1.512(7) . ? C77 C85 1.524(8) . ? C77 C80 1.556(8) . ? C77 H77 1.0000 . ? C78 C82 1.512(7) . ? C78 C83 1.540(8) . ? C78 C84 1.556(8) . ? C78 H78 1.0000 . ? C79 C83 1.511(8) . ? C79 C85 1.513(8) . ? C79 C81 1.554(8) . ? C79 H79 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 C95 1.534(7) . ? C87 C92 1.539(7) . ? C87 C91 1.552(8) . ? C88 C91 1.515(7) . ? C88 C96 1.521(8) . ? C88 C93 1.538(8) . ? C88 H88 1.0000 . ? C89 C95 1.516(8) . ? C89 C93 1.521(8) . ? C89 C94 1.525(8) . ? C89 H89 1.0000 . ? C90 C96 1.515(8) . ? C90 C92 1.529(7) . ? C90 C94 1.541(7) . ? C90 H90 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 C103 1.529(8) . ? C98 C106 1.542(7) . ? C98 C102 1.549(8) . ? C99 C104 1.507(8) . ? C99 C107 1.537(8) . ? C99 C102 1.540(7) . ? C99 H99 1.0000 . ? C100 C104 1.521(8) . ? C100 C106 1.532(7) . ? C100 C105 1.536(8) . ? C100 H100 1.0000 . ? C101 C107 1.531(8) . ? C101 C105 1.532(8) . ? C101 C103 1.537(7) . ? C101 H101 1.0000 . ? C102 H10F 0.9900 . ? C102 H10G 0.9900 . ? C103 H10D 0.9900 . ? C103 H10E 0.9900 . ? C104 H10L 0.9900 . ? C104 H10M 0.9900 . ? C105 H10P 0.9900 . ? C105 H10Q 0.9900 . ? C106 H10J 0.9900 . ? C106 H10K 0.9900 . ? C107 H10N 0.9900 . ? C107 H10O 0.9900 . ? C108 H10A 0.9800 . ? C108 H10B 0.9800 . ? C108 H10C 0.9800 . ? U3 O7 2.103(3) . ? U3 O9 2.113(3) . ? U3 O8 2.113(3) . ? U3 N3 2.566(4) . ? U3 S5 2.6842(16) . ? U3 S7 2.8420(15) . ? U3 S8 2.8593(15) . ? U3 S6 2.8603(14) . ? U3 U4 3.9797(3) . ? U4 O11 2.087(3) . ? U4 O10 2.088(3) . ? U4 O12 2.094(4) . ? U4 N4 2.554(4) . ? U4 S6 2.7240(15) . ? U4 S8 2.7565(16) . ? U4 S7 2.7826(14) . ? S5 S6 2.0507(19) . ? S7 S8 2.044(2) . ? O7 C111 1.343(6) . ? O8 C118 1.370(6) . ? O9 C125 1.371(6) . ? O10 C165 1.366(6) . ? O11 C172 1.363(6) . ? O12 C179 1.361(6) . ? N3 C116 1.481(6) . ? N3 C123 1.490(7) . ? N3 C109 1.517(6) . ? N4 C177 1.496(7) . ? N4 C163 1.505(7) . ? N4 C170 1.511(6) . ? C109 C110 1.503(7) . ? C109 H10H 0.9900 . ? C109 H10I 0.9900 . ? C110 C115 1.390(7) . ? C110 C111 1.390(7) . ? C111 C112 1.420(7) . ? C112 C113 1.411(7) . ? C112 C130 1.503(7) . ? C113 C114 1.383(8) . ? C113 H113 0.9500 . ? C114 C115 1.407(7) . ? C114 C140 1.516(7) . ? C115 H115 0.9500 . ? C116 C117 1.507(7) . ? C116 H11A 0.9900 . ? C116 H11B 0.9900 . ? C117 C122 1.386(7) . ? C117 C118 1.404(7) . ? C118 C119 1.422(6) . ? C119 C120 1.387(7) . ? C119 C141 1.539(7) . ? C120 C121 1.383(7) . ? C120 H120 0.9500 . ? C121 C122 1.388(7) . ? C121 C151 1.493(7) . ? C122 H122 0.9500 . ? C123 C124 1.511(6) . ? C123 H12A 0.9900 . ? C123 H12B 0.9900 . ? C124 C129 1.371(7) . ? C124 C125 1.393(7) . ? C125 C126 1.397(7) . ? C126 C127 1.403(7) . ? C126 C152 1.531(7) . ? C127 C128 1.392(8) . ? C127 H127 0.9500 . ? C128 C129 1.390(7) . ? C128 C162 1.524(7) . ? C129 H129 0.9500 . ? C130 C138 1.545(6) . ? C130 C134 1.553(7) . ? C130 C135 1.554(7) . ? C131 C134 1.526(8) . ? C131 C139 1.526(8) . ? C131 C136 1.529(7) . ? C131 H131 1.0000 . ? C132 C137 1.511(8) . ? C132 C136 1.523(7) . ? C132 C138 1.532(8) . ? C132 H132 1.0000 . ? C133 C137 1.530(7) . ? C133 C135 1.535(7) . ? C133 C139 1.533(7) . ? C133 H133 1.0000 . ? C134 H13K 0.9900 . ? C134 H13L 0.9900 . ? C135 H13C 0.9900 . ? C135 H13D 0.9900 . ? C136 H13I 0.9900 . ? C136 H13J 0.9900 . ? C137 H13E 0.9900 . ? C137 H13F 0.9900 . ? C138 H13A 0.9900 . ? C138 H13B 0.9900 . ? C139 H13G 0.9900 . ? C139 H13H 0.9900 . ? C140 H14I 0.9800 . ? C140 H14J 0.9800 . ? C140 H14K 0.9800 . ? C141 C146 1.539(7) . ? C141 C145 1.539(7) . ? C141 C149 1.548(6) . ? C142 C147 1.527(7) . ? C142 C150 1.532(7) . ? C142 C145 1.532(7) . ? C142 H142 1.0000 . ? C143 C147 1.512(8) . ? C143 C149 1.530(7) . ? C143 C148 1.541(7) . ? C143 H143 1.0000 . ? C144 C150 1.524(8) . ? C144 C148 1.535(7) . ? C144 C146 1.550(7) . ? C144 H144 1.0000 . ? C145 H14E 0.9900 . ? C145 H14F 0.9900 . ? C146 H14L 0.9900 . ? C146 H14M 0.9900 . ? C147 H14A 0.9900 . ? C147 H14B 0.9900 . ? C148 H14G 0.9900 . ? C148 H14H 0.9900 . ? C149 H14C 0.9900 . ? C149 H14D 0.9900 . ? C150 H15C 0.9900 . ? C150 H15D 0.9900 . ? C151 H15G 0.9800 . ? C151 H15H 0.9800 . ? C151 H15I 0.9800 . ? C152 C157 1.535(7) . ? C152 C160 1.545(6) . ? C152 C156 1.548(7) . ? C153 C156 1.517(8) . ? C153 C161 1.533(7) . ? C153 C158 1.537(7) . ? C153 H153 1.0000 . ? C154 C158 1.515(8) . ? C154 C159 1.524(7) . ? C154 C160 1.542(7) . ? C154 H154 1.0000 . ? C155 C161 1.513(8) . ? C155 C157 1.529(8) . ? C155 C159 1.541(7) . ? C155 H155 1.0000 . ? C156 H15E 0.9900 . ? C156 H15F 0.9900 . ? C157 H15N 0.9900 . ? C157 H15O 0.9900 . ? C158 H15L 0.9900 . ? C158 H15M 0.9900 . ? C159 H15J 0.9900 . ? C159 H15K 0.9900 . ? C160 H16F 0.9900 . ? C160 H16G 0.9900 . ? C161 H16D 0.9900 . ? C161 H16E 0.9900 . ? C162 H16A 0.9800 . ? C162 H16B 0.9800 . ? C162 H16C 0.9800 . ? C163 C164 1.485(7) . ? C163 H16H 0.9900 . ? C163 H16I 0.9900 . ? C164 C169 1.377(8) . ? C164 C165 1.404(7) . ? C165 C166 1.396(7) . ? C166 C167 1.379(9) . ? C166 C184 1.546(7) . ? C167 C168 1.391(9) . ? C167 H167 0.9500 . ? C168 C169 1.381(8) . ? C168 C194 1.522(10) . ? C169 H169 0.9500 . ? C170 C171 1.507(7) . ? C170 H17C 0.9900 . ? C170 H17D 0.9900 . ? C171 C176 1.386(7) . ? C171 C172 1.408(7) . ? C172 C173 1.393(7) . ? C173 C174 1.398(7) . ? C173 C195 1.540(7) . ? C174 C175 1.381(8) . ? C174 H174 0.9500 . ? C175 C176 1.380(8) . ? C175 C205 1.515(7) . ? C176 H176 0.9500 . ? C177 C178 1.522(7) . ? C177 H17A 0.9900 . ? C177 H17B 0.9900 . ? C178 C183 1.375(7) . ? C178 C179 1.402(7) . ? C179 C180 1.405(7) . ? C180 C181 1.405(7) . ? C180 C206 1.537(7) . ? C181 C182 1.400(8) . ? C181 H181 0.9500 . ? C182 C183 1.398(7) . ? C182 C216 1.508(8) . ? C183 H183 0.9500 . ? C184 C192 1.516(8) . ? C184 C188 1.530(9) . ? C184 C189 1.544(8) . ? C185 C190 1.502(12) . ? C185 C193 1.534(11) . ? C185 C188 1.582(9) . ? C185 H185 1.0000 . ? C186 C190 1.457(10) . ? C186 C191 1.516(9) . ? C186 C192 1.537(8) . ? C186 H186 1.0000 . ? C187 C191 1.498(8) . ? C187 C193 1.499(9) . ? C187 C189 1.538(7) . ? C187 H187 1.0000 . ? C188 H18C 0.9900 . ? C188 H18D 0.9900 . ? C189 H18A 0.9900 . ? C189 H18B 0.9900 . ? C190 H19A 0.9900 . ? C190 H19B 0.9900 . ? C191 H19C 0.9900 . ? C191 H19D 0.9900 . ? C192 H19E 0.9900 . ? C192 H19F 0.9900 . ? C193 H19G 0.9900 . ? C193 H19H 0.9900 . ? C194 H19I 0.9800 . ? C194 H19J 0.9800 . ? C194 H19K 0.9800 . ? C195 C203 1.547(7) . ? C195 C200 1.549(7) . ? C195 C199 1.552(7) . ? C196 C201 1.531(7) . ? C196 C204 1.534(7) . ? C196 C199 1.544(7) . ? C196 H196 1.0000 . ? C197 C202 1.516(7) . ? C197 C201 1.544(7) . ? C197 C203 1.545(7) . ? C197 H197 1.0000 . ? C198 C200 1.525(7) . ? C198 C204 1.529(7) . ? C198 C202 1.545(7) . ? C198 H198 1.0000 . ? C199 H19L 0.9900 . ? C199 H19M 0.9900 . ? C200 H20A 0.9900 . ? C200 H20B 0.9900 . ? C201 H20C 0.9900 . ? C201 H20D 0.9900 . ? C202 H20G 0.9900 . ? C202 H20H 0.9900 . ? C203 H20E 0.9900 . ? C203 H20F 0.9900 . ? C204 H20L 0.9900 . ? C204 H20M 0.9900 . ? C205 H20I 0.9800 . ? C205 H20J 0.9800 . ? C205 H20K 0.9800 . ? C206 C210 1.536(7) . ? C206 C211 1.534(7) . ? C206 C214 1.558(7) . ? C207 C210 1.534(7) . ? C207 C212 1.537(8) . ? C207 C215 1.543(7) . ? C207 H207 1.0000 . ? C208 C213 1.519(7) . ? C208 C214 1.525(7) . ? C208 C212 1.536(8) . ? C208 H208 1.0000 . ? C209 C215 1.516(8) . ? C209 C213 1.533(8) . ? C209 C211 1.538(8) . ? C209 H209 1.0000 . ? C210 H21C 0.9900 . ? C210 H21D 0.9900 . ? C211 H21I 0.9900 . ? C211 H21J 0.9900 . ? C212 H21A 0.9900 . ? C212 H21B 0.9900 . ? C213 H21N 0.9900 . ? C213 H21O 0.9900 . ? C214 H21G 0.9900 . ? C214 H21H 0.9900 . ? C215 H21E 0.9900 . ? C215 H21F 0.9900 . ? C216 H21K 0.9800 . ? C216 H21L 0.9800 . ? C216 H21M 0.9800 . ? C301 O302 1.440(8) . ? C301 H30C 0.9800 . ? C301 H30D 0.9800 . ? C301 H30E 0.9800 . ? O302 C303 1.396(7) . ? C303 C304 1.540(9) . ? C303 H30F 0.9900 . ? C303 H30G 0.9900 . ? C304 O305 1.390(7) . ? C304 H30H 0.9900 . ? C304 H30I 0.9900 . ? O305 C306 1.437(8) . ? C306 H30J 0.9800 . ? C306 H30K 0.9800 . ? C306 H30L 0.9800 . ? C401 O402 1.369(8) . ? C401 H40C 0.9800 . ? C401 H40D 0.9800 . ? C401 H40E 0.9800 . ? O402 C403 1.381(8) . ? C403 C414 1.32(2) . ? C403 C404 1.506(13) . ? C403 H40F 0.9900 . ? C403 H40G 0.9900 . ? C404 O405 1.357(13) . ? C404 H40H 0.9900 . ? C404 H40I 0.9900 . ? O405 C406 1.355(12) . ? C406 H40J 0.9800 . ? C406 H40K 0.9800 . ? C406 H40L 0.9800 . ? C414 O415 1.377(13) . ? C414 H41C 0.9900 . ? C414 H41D 0.9900 . ? O415 C416 1.421(13) . ? C416 H41E 0.9800 . ? C416 H41F 0.9800 . ? C416 H41G 0.9800 . ? C501 O502 1.377(8) . ? C501 H50C 0.9800 . ? C501 H50D 0.9800 . ? C501 H50E 0.9800 . ? O502 C503 1.391(8) . ? C503 C504 1.517(10) . ? C503 H50F 0.9900 . ? C503 H50G 0.9900 . ? C504 O505 1.405(8) . ? C504 H50H 0.9900 . ? C504 H50I 0.9900 . ? O505 C506 1.399(8) . ? C506 H50J 0.9800 . ? C506 H50K 0.9800 . ? C506 H50L 0.9800 . ? C601 O602 1.413(9) . ? C601 H60A 0.9800 . ? C601 H60B 0.9800 . ? C601 H60C 0.9800 . ? O602 C603 1.332(8) . ? C603 C604 1.514(10) . ? C603 H60D 0.9900 . ? C603 H60E 0.9900 . ? C604 O605 1.437(8) . ? C604 H60F 0.9900 . ? C604 H60G 0.9900 . ? O605 C606 1.437(8) . ? C606 H60H 0.9800 . ? C606 H60I 0.9800 . ? C606 H60J 0.9800 . ? C701 O702 1.447(14) . ? C701 H70A 0.9800 . ? C701 H70B 0.9800 . ? C701 H70C 0.9800 . ? O702 C703 1.460(13) . ? C703 C704 1.523(14) . ? C703 H70D 0.9900 . ? C703 H70E 0.9900 . ? C704 O705 1.243(13) . ? C704 H70F 0.9900 . ? C704 H70G 0.9900 . ? O705 C706 1.420(13) . ? C706 H70H 0.9800 . ? C706 H70I 0.9800 . ? C706 H70J 0.9800 . ? C801 O802 1.380(12) . ? C801 H80C 0.9800 . ? C801 H80D 0.9800 . ? C801 H80E 0.9800 . ? O802 C803 1.363(12) . ? C803 C804 1.517(14) . ? C803 H80F 0.9900 . ? C803 H80G 0.9900 . ? C804 O805 1.379(13) . ? C804 H80H 0.9900 . ? C804 H80I 0.9900 . ? O805 C806 1.397(13) . ? C806 H80J 0.9800 . ? C806 H80K 0.9800 . ? C806 H80L 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 O2 U1 O3 83.89(13) . . ? O2 U1 O1 146.12(13) . . ? O3 U1 O1 81.93(13) . . ? O2 U1 N1 73.66(13) . . ? O3 U1 N1 79.88(13) . . ? O1 U1 N1 73.64(12) . . ? O2 U1 S1 106.59(10) . . ? O3 U1 S1 159.72(10) . . ? O1 U1 S1 79.89(9) . . ? N1 U1 S1 86.40(10) . . ? O2 U1 S4 89.90(10) . . ? O3 U1 S4 101.28(10) . . ? O1 U1 S4 122.99(9) . . ? N1 U1 S4 163.37(9) . . ? S1 U1 S4 96.14(4) . . ? O2 U1 S3 132.78(10) . . ? O3 U1 S3 98.17(9) . . ? O1 U1 S3 79.82(9) . . ? N1 U1 S3 153.41(9) . . ? S1 U1 S3 87.43(4) . . ? S4 U1 S3 43.20(4) . . ? O2 U1 S2 74.30(10) . . ? O3 U1 S2 156.66(9) . . ? O1 U1 S2 121.00(9) . . ? N1 U1 S2 101.36(9) . . ? S1 U1 S2 41.33(4) . . ? S4 U1 S2 70.97(4) . . ? S3 U1 S2 90.81(4) . . ? O2 U1 U2 113.09(10) . . ? O3 U1 U2 143.62(9) . . ? O1 U1 U2 96.22(9) . . ? N1 U1 U2 134.71(9) . . ? S1 U1 U2 48.34(3) . . ? S4 U1 U2 49.65(3) . . ? S3 U1 U2 46.33(3) . . ? S2 U1 U2 45.87(3) . . ? O5 U2 O6 79.60(14) . . ? O5 U2 O4 145.25(13) . . ? O6 U2 O4 85.71(13) . . ? O5 U2 N2 73.78(13) . . ? O6 U2 N2 82.30(13) . . ? O4 U2 N2 73.14(13) . . ? O5 U2 S2 91.02(10) . . ? O6 U2 S2 96.09(10) . . ? O4 U2 S2 121.94(10) . . ? N2 U2 S2 164.78(10) . . ? O5 U2 S3 108.18(10) . . ? O6 U2 S3 164.27(9) . . ? O4 U2 S3 80.29(10) . . ? N2 U2 S3 86.78(10) . . ? S2 U2 S3 97.38(4) . . ? O5 U2 S1 133.60(10) . . ? O6 U2 S1 98.55(10) . . ? O4 U2 S1 79.48(10) . . ? N2 U2 S1 152.49(10) . . ? S2 U2 S1 42.73(4) . . ? S3 U2 S1 85.98(4) . . ? O5 U2 S4 75.06(10) . . ? O6 U2 S4 151.84(10) . . ? O4 U2 S4 122.29(10) . . ? N2 U2 S4 101.92(10) . . ? S2 U2 S4 72.53(4) . . ? S3 U2 S4 42.19(4) . . ? S1 U2 S4 90.26(4) . . ? O5 U2 U1 114.82(10) . . ? O6 U2 U1 142.55(10) . . ? O4 U2 U1 95.89(10) . . ? N2 U2 U1 134.03(10) . . ? S2 U2 U1 51.68(3) . . ? S3 U2 U1 47.26(3) . . ? S1 U2 U1 45.76(3) . . ? S4 U2 U1 46.17(3) . . ? S2 S1 U1 76.66(6) . . ? S2 S1 U2 66.15(5) . . ? U1 S1 U2 85.90(4) . . ? S1 S2 U2 71.12(5) . . ? S1 S2 U1 62.01(5) . . ? U2 S2 U1 82.45(3) . . ? S4 S3 U2 73.02(6) . . ? S4 S3 U1 67.33(5) . . ? U2 S3 U1 86.41(4) . . ? S3 S4 U1 69.47(6) . . ? S3 S4 U2 64.79(6) . . ? U1 S4 U2 84.18(4) . . ? C3 O1 U1 148.4(3) . . ? C10 O2 U1 150.9(3) . . ? C17 O3 U1 129.4(3) . . ? C57 O4 U2 150.7(3) . . ? C64 O5 U2 150.1(3) . . ? C71 O6 U2 128.7(3) . . ? C15 N1 C1 109.0(4) . . ? C15 N1 C8 112.4(4) . . ? C1 N1 C8 104.2(4) . . ? C15 N1 U1 111.9(3) . . ? C1 N1 U1 111.7(3) . . ? C8 N1 U1 107.5(3) . . ? C55 N2 C69 111.9(4) . . ? C55 N2 C62 103.0(4) . . ? C69 N2 C62 109.7(4) . . ? C55 N2 U2 113.0(3) . . ? C69 N2 U2 109.7(3) . . ? C62 N2 U2 109.3(3) . . ? N1 C1 C2 116.8(4) . . ? 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 120.5(4) . . ? C7 C2 C1 119.1(5) . . ? C3 C2 C1 120.3(5) . . ? O1 C3 C2 116.7(4) . . ? O1 C3 C4 122.5(4) . . ? C2 C3 C4 120.8(5) . . ? C5 C4 C3 115.9(5) . . ? C5 C4 C22 121.0(4) . . ? C3 C4 C22 123.0(4) . . ? C4 C5 C6 124.2(5) . . ? C4 C5 H5 117.9 . . ? C6 C5 H5 117.9 . . ? C7 C6 C5 117.8(5) . . ? C7 C6 C32 122.0(5) . . ? C5 C6 C32 120.2(5) . . ? C2 C7 C6 120.6(5) . . ? C2 C7 H7 119.7 . . ? C6 C7 H7 119.7 . . ? C9 C8 N1 117.8(4) . . ? C9 C8 H8A 107.9 . . ? N1 C8 H8A 107.9 . . ? C9 C8 H8B 107.9 . . ? N1 C8 H8B 107.9 . . ? H8A C8 H8B 107.2 . . ? C10 C9 C14 120.4(5) . . ? C10 C9 C8 120.5(4) . . ? C14 C9 C8 119.1(5) . . ? O2 C10 C9 115.5(4) . . ? O2 C10 C11 122.8(5) . . ? C9 C10 C11 121.7(5) . . ? C12 C11 C10 114.4(5) . . ? C12 C11 C33 121.3(5) . . ? C10 C11 C33 124.3(5) . . ? C13 C12 C11 125.0(5) . . ? C13 C12 H12 117.5 . . ? C11 C12 H12 117.5 . . ? C14 C13 C12 118.0(5) . . ? C14 C13 C43 121.1(6) . . ? C12 C13 C43 120.9(5) . . ? C13 C14 C9 120.2(5) . . ? C13 C14 H14 119.9 . . ? C9 C14 H14 119.9 . . ? N1 C15 C16 119.3(4) . . ? N1 C15 H15A 107.5 . . ? C16 C15 H15A 107.5 . . ? N1 C15 H15B 107.5 . . ? C16 C15 H15B 107.5 . . ? H15A C15 H15B 107.0 . . ? C21 C16 C17 118.9(5) . . ? C21 C16 C15 119.4(5) . . ? C17 C16 C15 121.3(4) . . ? O3 C17 C18 122.2(5) . . ? O3 C17 C16 116.2(4) . . ? C18 C17 C16 121.6(5) . . ? C19 C18 C17 116.3(5) . . ? C19 C18 C44 121.5(5) . . ? C17 C18 C44 122.2(5) . . ? C20 C19 C18 123.6(5) . . ? C20 C19 H19 118.2 . . ? C18 C19 H19 118.2 . . ? C19 C20 C21 118.2(5) . . ? C19 C20 C54 121.3(5) . . ? C21 C20 C54 120.5(5) . . ? C16 C21 C20 120.9(5) . . ? C16 C21 H21 119.6 . . ? C20 C21 H21 119.6 . . ? C4 C22 C27 112.5(4) . . ? C4 C22 C26 109.3(4) . . ? C27 C22 C26 109.1(4) . . ? C4 C22 C30 111.2(4) . . ? C27 C22 C30 107.1(4) . . ? C26 C22 C30 107.6(4) . . ? C31 C23 C28 109.6(4) . . ? C31 C23 C26 109.5(4) . . ? C28 C23 C26 109.2(4) . . ? C31 C23 H23 109.5 . . ? C28 C23 H23 109.5 . . ? C26 C23 H23 109.5 . . ? C29 C24 C30 110.6(4) . . ? C29 C24 C28 109.5(5) . . ? C30 C24 C28 108.8(4) . . ? C29 C24 H24 109.3 . . ? C30 C24 H24 109.3 . . ? C28 C24 H24 109.3 . . ? C31 C25 C29 108.4(4) . . ? C31 C25 C27 110.7(4) . . ? C29 C25 C27 108.4(4) . . ? C31 C25 H25 109.8 . . ? C29 C25 H25 109.8 . . ? C27 C25 H25 109.8 . . ? C22 C26 C23 110.6(4) . . ? C22 C26 H26A 109.5 . . ? C23 C26 H26A 109.5 . . ? C22 C26 H26B 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 108.1 . . ? C22 C27 C25 111.0(4) . . ? C22 C27 H27A 109.4 . . ? C25 C27 H27A 109.4 . . ? C22 C27 H27B 109.4 . . ? C25 C27 H27B 109.4 . . ? H27A C27 H27B 108.0 . . ? C24 C28 C23 109.0(4) . . ? C24 C28 H28A 109.9 . . ? C23 C28 H28A 109.9 . . ? C24 C28 H28B 109.9 . . ? C23 C28 H28B 109.9 . . ? H28A C28 H28B 108.3 . . ? C24 C29 C25 109.6(4) . . ? C24 C29 H29A 109.7 . . ? C25 C29 H29A 109.7 . . ? C24 C29 H29B 109.7 . . ? C25 C29 H29B 109.7 . . ? H29A C29 H29B 108.2 . . ? C24 C30 C22 111.4(4) . . ? C24 C30 H30A 109.4 . . ? C22 C30 H30A 109.4 . . ? C24 C30 H30B 109.4 . . ? C22 C30 H30B 109.4 . . ? H30A C30 H30B 108.0 . . ? C23 C31 C25 110.1(4) . . ? C23 C31 H31A 109.6 . . ? C25 C31 H31A 109.6 . . ? C23 C31 H31B 109.6 . . ? C25 C31 H31B 109.6 . . ? 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 . . ? C11 C33 C41 113.7(5) . . ? C11 C33 C37 112.4(4) . . ? C41 C33 C37 107.0(5) . . ? C11 C33 C38 109.4(4) . . ? C41 C33 C38 106.6(4) . . ? C37 C33 C38 107.4(4) . . ? C42 C34 C39 110.9(5) . . ? C42 C34 C37 109.7(5) . . ? C39 C34 C37 107.9(5) . . ? C42 C34 H34 109.4 . . ? C39 C34 H34 109.4 . . ? C37 C34 H34 109.4 . . ? C41 C35 C40 109.4(5) . . ? C41 C35 C39 110.1(5) . . ? C40 C35 C39 109.3(5) . . ? C41 C35 H35 109.3 . . ? C40 C35 H35 109.3 . . ? C39 C35 H35 109.3 . . ? C42 C36 C38 110.0(5) . . ? C42 C36 C40 109.4(5) . . ? C38 C36 C40 110.3(5) . . ? C42 C36 H36 109.0 . . ? C38 C36 H36 109.0 . . ? C40 C36 H36 109.0 . . ? C33 C37 C34 111.2(5) . . ? C33 C37 H37A 109.4 . . ? C34 C37 H37A 109.4 . . ? C33 C37 H37B 109.4 . . ? C34 C37 H37B 109.4 . . ? H37A C37 H37B 108.0 . . ? C36 C38 C33 111.1(5) . . ? C36 C38 H38A 109.4 . . ? C33 C38 H38A 109.4 . . ? C36 C38 H38B 109.4 . . ? C33 C38 H38B 109.4 . . ? H38A C38 H38B 108.0 . . ? C34 C39 C35 108.4(5) . . ? C34 C39 H39A 110.0 . . ? C35 C39 H39A 110.0 . . ? C34 C39 H39B 110.0 . . ? C35 C39 H39B 110.0 . . ? H39A C39 H39B 108.4 . . ? C35 C40 C36 109.1(5) . . ? C35 C40 H40A 109.9 . . ? C36 C40 H40A 109.9 . . ? C35 C40 H40B 109.9 . . ? C36 C40 H40B 109.9 . . ? H40A C40 H40B 108.3 . . ? C35 C41 C33 112.5(5) . . ? C35 C41 H41A 109.1 . . ? C33 C41 H41A 109.1 . . ? C35 C41 H41B 109.1 . . ? C33 C41 H41B 109.1 . . ? H41A C41 H41B 107.8 . . ? C36 C42 C34 109.8(5) . . ? C36 C42 H42A 109.7 . . ? C34 C42 H42A 109.7 . . ? C36 C42 H42B 109.7 . . ? C34 C42 H42B 109.7 . . ? H42A C42 H42B 108.2 . . ? 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 . . ? C48 C44 C52 107.2(4) . . ? C48 C44 C49 109.3(4) . . ? C52 C44 C49 107.7(4) . . ? C48 C44 C18 112.7(4) . . ? C52 C44 C18 111.0(4) . . ? C49 C44 C18 108.7(4) . . ? C53 C45 C48 109.8(4) . . ? C53 C45 C50 109.5(4) . . ? C48 C45 C50 109.1(4) . . ? C53 C45 H45 109.5 . . ? C48 C45 H45 109.5 . . ? C50 C45 H45 109.5 . . ? C50 C46 C52 110.0(5) . . ? C50 C46 C51 109.4(4) . . ? C52 C46 C51 109.1(4) . . ? C50 C46 H46 109.5 . . ? C52 C46 H46 109.5 . . ? C51 C46 H46 109.5 . . ? C51 C47 C53 109.9(4) . . ? C51 C47 C49 109.9(4) . . ? C53 C47 C49 109.5(4) . . ? C51 C47 H47 109.2 . . ? C53 C47 H47 109.2 . . ? C49 C47 H47 109.2 . . ? C45 C48 C44 110.7(4) . . ? 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 . . ? C47 C49 C44 109.9(4) . . ? C47 C49 H49A 109.7 . . ? C44 C49 H49A 109.7 . . ? C47 C49 H49B 109.7 . . ? C44 C49 H49B 109.7 . . ? H49A C49 H49B 108.2 . . ? C46 C50 C45 109.3(4) . . ? C46 C50 H50A 109.8 . . ? C45 C50 H50A 109.8 . . ? C46 C50 H50B 109.8 . . ? C45 C50 H50B 109.8 . . ? H50A C50 H50B 108.3 . . ? C47 C51 C46 109.2(4) . . ? C47 C51 H51A 109.8 . . ? C46 C51 H51A 109.8 . . ? C47 C51 H51B 109.8 . . ? C46 C51 H51B 109.8 . . ? H51A C51 H51B 108.3 . . ? C46 C52 C44 111.2(4) . . ? C46 C52 H52A 109.4 . . ? C44 C52 H52A 109.4 . . ? C46 C52 H52B 109.4 . . ? C44 C52 H52B 109.4 . . ? H52A C52 H52B 108.0 . . ? C47 C53 C45 109.7(4) . . ? C47 C53 H53A 109.7 . . ? C45 C53 H53A 109.7 . . ? C47 C53 H53B 109.7 . . ? C45 C53 H53B 109.7 . . ? 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 . . ? N2 C55 C56 119.3(4) . . ? N2 C55 H55A 107.5 . . ? C56 C55 H55A 107.5 . . ? N2 C55 H55B 107.5 . . ? C56 C55 H55B 107.5 . . ? H55A C55 H55B 107.0 . . ? C61 C56 C57 121.1(5) . . ? C61 C56 C55 116.8(5) . . ? C57 C56 C55 121.8(4) . . ? O4 C57 C56 116.3(4) . . ? O4 C57 C58 124.0(5) . . ? C56 C57 C58 119.7(4) . . ? C59 C58 C57 115.9(5) . . ? C59 C58 C76 119.5(5) . . ? C57 C58 C76 124.7(4) . . ? C60 C59 C58 125.0(5) . . ? C60 C59 H59 117.5 . . ? C58 C59 H59 117.5 . . ? C59 C60 C61 117.4(5) . . ? C59 C60 C86 121.4(5) . . ? C61 C60 C86 121.3(5) . . ? C56 C61 C60 120.8(5) . . ? C56 C61 H61 119.6 . . ? C60 C61 H61 119.6 . . ? C63 C62 N2 118.4(4) . . ? C63 C62 H62A 107.7 . . ? N2 C62 H62A 107.7 . . ? C63 C62 H62B 107.7 . . ? N2 C62 H62B 107.7 . . ? H62A C62 H62B 107.1 . . ? C68 C63 C64 119.3(5) . . ? C68 C63 C62 120.7(5) . . ? C64 C63 C62 119.8(5) . . ? O5 C64 C63 116.0(4) . . ? O5 C64 C65 122.5(5) . . ? C63 C64 C65 121.6(5) . . ? C66 C65 C64 115.7(5) . . ? C66 C65 C87 121.9(5) . . ? C64 C65 C87 122.2(5) . . ? C67 C66 C65 123.5(5) . . ? C67 C66 H66 118.2 . . ? C65 C66 H66 118.2 . . ? C68 C67 C66 118.0(5) . . ? C68 C67 C97 122.2(5) . . ? C66 C67 C97 119.8(5) . . ? C63 C68 C67 121.6(5) . . ? C63 C68 H68 119.2 . . ? C67 C68 H68 119.2 . . ? N2 C69 C70 119.0(5) . . ? N2 C69 H69A 107.6 . . ? C70 C69 H69A 107.6 . . ? N2 C69 H69B 107.6 . . ? C70 C69 H69B 107.6 . . ? H69A C69 H69B 107.0 . . ? C75 C70 C71 118.0(5) . . ? C75 C70 C69 120.5(5) . . ? C71 C70 C69 121.1(5) . . ? O6 C71 C72 121.0(5) . . ? O6 C71 C70 116.6(5) . . ? C72 C71 C70 122.4(5) . . ? C73 C72 C71 115.5(5) . . ? C73 C72 C98 120.7(5) . . ? C71 C72 C98 123.7(5) . . ? C74 C73 C72 124.3(5) . . ? C74 C73 H73 117.8 . . ? C72 C73 H73 117.8 . . ? C73 C74 C75 117.5(5) . . ? C73 C74 C108 120.4(6) . . ? C75 C74 C108 122.0(5) . . ? C70 C75 C74 122.0(5) . . ? C70 C75 H75 119.0 . . ? C74 C75 H75 119.0 . . ? C58 C76 C81 112.6(4) . . ? C58 C76 C80 109.7(4) . . ? C81 C76 C80 108.5(4) . . ? C58 C76 C84 111.2(4) . . ? C81 C76 C84 108.2(5) . . ? C80 C76 C84 106.5(4) . . ? C82 C77 C85 110.2(5) . . ? C82 C77 C80 108.5(4) . . ? C85 C77 C80 108.8(5) . . ? C82 C77 H77 109.7 . . ? C85 C77 H77 109.7 . . ? C80 C77 H77 109.7 . . ? C82 C78 C83 110.4(4) . . ? C82 C78 C84 107.4(5) . . ? C83 C78 C84 107.2(5) . . ? C82 C78 H78 110.6 . . ? C83 C78 H78 110.6 . . ? C84 C78 H78 110.6 . . ? C83 C79 C85 110.5(5) . . ? C83 C79 C81 108.9(4) . . ? C85 C79 C81 108.5(5) . . ? C83 C79 H79 109.6 . . ? C85 C79 H79 109.6 . . ? C81 C79 H79 109.6 . . ? C76 C80 C77 110.8(5) . . ? C76 C80 H80A 109.5 . . ? C77 C80 H80A 109.5 . . ? C76 C80 H80B 109.5 . . ? C77 C80 H80B 109.5 . . ? H80A C80 H80B 108.1 . . ? C76 C81 C79 111.1(5) . . ? C76 C81 H81A 109.4 . . ? C79 C81 H81A 109.4 . . ? C76 C81 H81B 109.4 . . ? C79 C81 H81B 109.4 . . ? H81A C81 H81B 108.0 . . ? C77 C82 C78 111.2(5) . . ? C77 C82 H82A 109.4 . . ? C78 C82 H82A 109.4 . . ? C77 C82 H82B 109.4 . . ? C78 C82 H82B 109.4 . . ? H82A C82 H82B 108.0 . . ? C79 C83 C78 110.7(5) . . ? C79 C83 H83A 109.5 . . ? C78 C83 H83A 109.5 . . ? C79 C83 H83B 109.5 . . ? C78 C83 H83B 109.5 . . ? H83A C83 H83B 108.1 . . ? C76 C84 C78 112.2(4) . . ? C76 C84 H84A 109.2 . . ? C78 C84 H84A 109.2 . . ? C76 C84 H84B 109.2 . . ? C78 C84 H84B 109.2 . . ? H84A C84 H84B 107.9 . . ? C79 C85 C77 110.4(4) . . ? C79 C85 H85A 109.6 . . ? C77 C85 H85A 109.6 . . ? C79 C85 H85B 109.6 . . ? C77 C85 H85B 109.6 . . ? H85A C85 H85B 108.1 . . ? 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 C95 112.1(5) . . ? C65 C87 C92 109.8(4) . . ? C95 C87 C92 108.1(4) . . ? C65 C87 C91 111.1(4) . . ? C95 C87 C91 106.5(4) . . ? C92 C87 C91 109.1(5) . . ? C91 C88 C96 110.6(5) . . ? C91 C88 C93 108.7(5) . . ? C96 C88 C93 109.5(5) . . ? C91 C88 H88 109.3 . . ? C96 C88 H88 109.3 . . ? C93 C88 H88 109.3 . . ? C95 C89 C93 109.4(5) . . ? C95 C89 C94 110.3(5) . . ? C93 C89 C94 109.3(5) . . ? C95 C89 H89 109.3 . . ? C93 C89 H89 109.3 . . ? C94 C89 H89 109.3 . . ? C96 C90 C92 109.3(5) . . ? C96 C90 C94 109.3(5) . . ? C92 C90 C94 109.4(5) . . ? C96 C90 H90 109.6 . . ? C92 C90 H90 109.6 . . ? C94 C90 H90 109.6 . . ? C88 C91 C87 110.4(5) . . ? C88 C91 H91A 109.6 . . ? C87 C91 H91A 109.6 . . ? C88 C91 H91B 109.6 . . ? C87 C91 H91B 109.6 . . ? H91A C91 H91B 108.1 . . ? C90 C92 C87 110.9(4) . . ? 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 . . ? C89 C93 C88 109.0(4) . . ? C89 C93 H93A 109.9 . . ? C88 C93 H93A 109.9 . . ? C89 C93 H93B 109.9 . . ? C88 C93 H93B 109.9 . . ? H93A C93 H93B 108.3 . . ? C89 C94 C90 109.0(5) . . ? C89 C94 H94A 109.9 . . ? C90 C94 H94A 109.9 . . ? C89 C94 H94B 109.9 . . ? C90 C94 H94B 109.9 . . ? H94A C94 H94B 108.3 . . ? C89 C95 C87 111.5(5) . . ? C89 C95 H95A 109.3 . . ? C87 C95 H95A 109.3 . . ? C89 C95 H95B 109.3 . . ? C87 C95 H95B 109.3 . . ? H95A C95 H95B 108.0 . . ? C90 C96 C88 110.0(5) . . ? C90 C96 H96A 109.7 . . ? C88 C96 H96A 109.7 . . ? C90 C96 H96B 109.7 . . ? C88 C96 H96B 109.7 . . ? H96A C96 H96B 108.2 . . ? 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 . . ? C103 C98 C72 111.4(4) . . ? C103 C98 C106 107.9(4) . . ? C72 C98 C106 110.2(4) . . ? C103 C98 C102 107.4(5) . . ? C72 C98 C102 111.6(4) . . ? C106 C98 C102 108.1(4) . . ? C104 C99 C107 110.6(5) . . ? C104 C99 C102 109.2(5) . . ? C107 C99 C102 109.0(5) . . ? C104 C99 H99 109.4 . . ? C107 C99 H99 109.4 . . ? C102 C99 H99 109.4 . . ? C104 C100 C106 109.9(5) . . ? C104 C100 C105 108.8(5) . . ? C106 C100 C105 110.4(5) . . ? C104 C100 H100 109.2 . . ? C106 C100 H100 109.2 . . ? C105 C100 H100 109.2 . . ? C107 C101 C105 109.5(5) . . ? C107 C101 C103 109.8(5) . . ? C105 C101 C103 108.4(5) . . ? C107 C101 H101 109.7 . . ? C105 C101 H101 109.7 . . ? C103 C101 H101 109.7 . . ? C99 C102 C98 111.1(5) . . ? C99 C102 H10F 109.4 . . ? C98 C102 H10F 109.4 . . ? C99 C102 H10G 109.4 . . ? C98 C102 H10G 109.4 . . ? H10F C102 H10G 108.0 . . ? C98 C103 C101 112.3(4) . . ? C98 C103 H10D 109.1 . . ? C101 C103 H10D 109.1 . . ? C98 C103 H10E 109.1 . . ? C101 C103 H10E 109.1 . . ? H10D C103 H10E 107.9 . . ? C99 C104 C100 110.0(5) . . ? C99 C104 H10L 109.7 . . ? C100 C104 H10L 109.7 . . ? C99 C104 H10M 109.7 . . ? C100 C104 H10M 109.7 . . ? H10L C104 H10M 108.2 . . ? C101 C105 C100 109.3(5) . . ? C101 C105 H10P 109.8 . . ? C100 C105 H10P 109.8 . . ? C101 C105 H10Q 109.8 . . ? C100 C105 H10Q 109.8 . . ? H10P C105 H10Q 108.3 . . ? C100 C106 C98 110.1(5) . . ? C100 C106 H10J 109.6 . . ? C98 C106 H10J 109.6 . . ? C100 C106 H10K 109.6 . . ? C98 C106 H10K 109.6 . . ? H10J C106 H10K 108.2 . . ? C101 C107 C99 108.6(5) . . ? C101 C107 H10N 110.0 . . ? C99 C107 H10N 110.0 . . ? C101 C107 H10O 110.0 . . ? C99 C107 H10O 110.0 . . ? H10N C107 H10O 108.3 . . ? C74 C108 H10A 109.5 . . ? C74 C108 H10B 109.5 . . ? H10A C108 H10B 109.5 . . ? C74 C108 H10C 109.5 . . ? H10A C108 H10C 109.5 . . ? H10B C108 H10C 109.5 . . ? O7 U3 O9 81.53(13) . . ? O7 U3 O8 146.11(13) . . ? O9 U3 O8 82.66(13) . . ? O7 U3 N3 74.51(13) . . ? O9 U3 N3 78.52(13) . . ? O8 U3 N3 73.07(12) . . ? O7 U3 S5 88.54(10) . . ? O9 U3 S5 95.83(10) . . ? O8 U3 S5 122.82(10) . . ? N3 U3 S5 162.70(9) . . ? O7 U3 S7 74.89(10) . . ? O9 U3 S7 156.26(9) . . ? O8 U3 S7 118.91(10) . . ? N3 U3 S7 97.50(10) . . ? S5 U3 S7 81.03(5) . . ? O7 U3 S8 107.82(10) . . ? O9 U3 S8 155.13(10) . . ? O8 U3 S8 77.07(10) . . ? N3 U3 S8 81.89(10) . . ? S5 U3 S8 107.18(5) . . ? S7 U3 S8 42.02(4) . . ? O7 U3 S6 130.29(10) . . ? O9 U3 S6 109.58(9) . . ? O8 U3 S6 83.33(10) . . ? N3 U3 S6 154.01(9) . . ? S5 U3 S6 43.27(4) . . ? S7 U3 S6 84.31(4) . . ? S8 U3 S6 82.38(4) . . ? O7 U3 U4 114.63(10) . . ? O9 U3 U4 152.76(9) . . ? O8 U3 U4 92.41(9) . . ? N3 U3 U4 125.70(9) . . ? S5 U3 U4 64.45(4) . . ? S7 U3 U4 44.36(3) . . ? S8 U3 U4 43.84(3) . . ? S6 U3 U4 43.19(3) . . ? O11 U4 O10 148.97(13) . . ? O11 U4 O12 84.30(13) . . ? O10 U4 O12 90.57(14) . . ? O11 U4 N4 74.78(13) . . ? O10 U4 N4 74.21(13) . . ? O12 U4 N4 78.93(14) . . ? O11 U4 S6 83.12(10) . . ? O10 U4 S6 96.84(11) . . ? O12 U4 S6 165.80(9) . . ? N4 U4 S6 91.42(10) . . ? O11 U4 S8 83.67(10) . . ? O10 U4 S8 127.36(10) . . ? O12 U4 S8 98.30(10) . . ? N4 U4 S8 158.43(10) . . ? S6 U4 S8 86.83(4) . . ? O11 U4 S7 126.71(10) . . ? O10 U4 S7 84.20(10) . . ? O12 U4 S7 104.79(10) . . ? N4 U4 S7 158.18(10) . . ? S6 U4 S7 88.05(4) . . ? S8 U4 S7 43.31(4) . . ? O11 U4 U3 97.67(10) . . ? O10 U4 U3 104.49(10) . . ? O12 U4 U3 143.10(10) . . ? N4 U4 U3 137.32(10) . . ? S6 U4 U3 45.94(3) . . ? S8 U4 U3 45.93(3) . . ? S7 U4 U3 45.57(3) . . ? S6 S5 U3 72.94(6) . . ? S5 S6 U4 101.38(7) . . ? S5 S6 U3 63.79(6) . . ? U4 S6 U3 90.87(4) . . ? S8 S7 U4 67.67(6) . . ? S8 S7 U3 69.44(6) . . ? U4 S7 U3 90.07(4) . . ? S7 S8 U4 69.02(6) . . ? S7 S8 U3 68.54(6) . . ? U4 S8 U3 90.23(4) . . ? C111 O7 U3 147.8(3) . . ? C118 O8 U3 150.7(3) . . ? C125 O9 U3 131.1(3) . . ? C165 O10 U4 150.1(3) . . ? C172 O11 U4 146.9(3) . . ? C179 O12 U4 127.1(3) . . ? C116 N3 C123 109.8(4) . . ? C116 N3 C109 105.7(4) . . ? C123 N3 C109 109.1(4) . . ? C116 N3 U3 112.8(3) . . ? C123 N3 U3 111.9(3) . . ? C109 N3 U3 107.2(3) . . ? C177 N4 C163 111.1(4) . . ? C177 N4 C170 109.6(4) . . ? C163 N4 C170 104.0(4) . . ? C177 N4 U4 112.6(3) . . ? C163 N4 U4 110.1(3) . . ? C170 N4 U4 109.1(3) . . ? C110 C109 N3 115.9(4) . . ? C110 C109 H10H 108.3 . . ? N3 C109 H10H 108.3 . . ? C110 C109 H10I 108.3 . . ? N3 C109 H10I 108.3 . . ? H10H C109 H10I 107.4 . . ? C115 C110 C111 120.6(5) . . ? C115 C110 C109 120.2(5) . . ? C111 C110 C109 119.2(4) . . ? O7 C111 C110 116.6(4) . . ? O7 C111 C112 121.6(5) . . ? C110 C111 C112 121.8(5) . . ? C113 C112 C111 115.0(5) . . ? C113 C112 C130 121.5(4) . . ? C111 C112 C130 123.4(4) . . ? C114 C113 C112 124.7(5) . . ? C114 C113 H113 117.7 . . ? C112 C113 H113 117.7 . . ? C113 C114 C115 117.8(5) . . ? C113 C114 C140 120.9(5) . . ? C115 C114 C140 121.2(5) . . ? C110 C115 C114 120.1(5) . . ? C110 C115 H115 120.0 . . ? C114 C115 H115 120.0 . . ? N3 C116 C117 119.0(4) . . ? N3 C116 H11A 107.6 . . ? C117 C116 H11A 107.6 . . ? N3 C116 H11B 107.6 . . ? C117 C116 H11B 107.6 . . ? H11A C116 H11B 107.0 . . ? C122 C117 C118 119.6(5) . . ? C122 C117 C116 117.7(5) . . ? C118 C117 C116 122.7(5) . . ? O8 C118 C117 116.3(4) . . ? O8 C118 C119 123.0(5) . . ? C117 C118 C119 120.7(5) . . ? C120 C119 C118 115.8(5) . . ? C120 C119 C141 120.8(4) . . ? C118 C119 C141 123.4(5) . . ? C121 C120 C119 125.1(5) . . ? C121 C120 H120 117.4 . . ? C119 C120 H120 117.4 . . ? C120 C121 C122 117.1(5) . . ? C120 C121 C151 121.3(5) . . ? C122 C121 C151 121.6(5) . . ? C117 C122 C121 121.6(5) . . ? C117 C122 H122 119.2 . . ? C121 C122 H122 119.2 . . ? N3 C123 C124 118.3(4) . . ? N3 C123 H12A 107.7 . . ? C124 C123 H12A 107.7 . . ? N3 C123 H12B 107.7 . . ? C124 C123 H12B 107.7 . . ? H12A C123 H12B 107.1 . . ? C129 C124 C125 119.5(5) . . ? C129 C124 C123 120.2(5) . . ? C125 C124 C123 119.7(5) . . ? O9 C125 C124 117.0(4) . . ? O9 C125 C126 120.8(5) . . ? C124 C125 C126 122.3(5) . . ? C125 C126 C127 115.5(5) . . ? C125 C126 C152 122.5(5) . . ? C127 C126 C152 121.7(5) . . ? C128 C127 C126 123.3(5) . . ? C128 C127 H127 118.3 . . ? C126 C127 H127 118.3 . . ? C129 C128 C127 118.1(5) . . ? C129 C128 C162 121.3(5) . . ? C127 C128 C162 120.6(5) . . ? C124 C129 C128 120.9(5) . . ? C124 C129 H129 119.6 . . ? C128 C129 H129 119.6 . . ? C112 C130 C138 112.6(4) . . ? C112 C130 C134 109.6(4) . . ? C138 C130 C134 107.3(4) . . ? C112 C130 C135 112.4(4) . . ? C138 C130 C135 106.2(4) . . ? C134 C130 C135 108.5(4) . . ? C134 C131 C139 109.5(5) . . ? C134 C131 C136 110.4(5) . . ? C139 C131 C136 108.8(5) . . ? C134 C131 H131 109.4 . . ? C139 C131 H131 109.4 . . ? C136 C131 H131 109.4 . . ? C137 C132 C136 110.0(5) . . ? C137 C132 C138 111.4(5) . . ? C136 C132 C138 108.7(5) . . ? C137 C132 H132 108.9 . . ? C136 C132 H132 108.9 . . ? C138 C132 H132 108.9 . . ? C137 C133 C135 109.7(4) . . ? C137 C133 C139 108.3(4) . . ? C135 C133 C139 110.0(4) . . ? C137 C133 H133 109.6 . . ? C135 C133 H133 109.6 . . ? C139 C133 H133 109.6 . . ? C131 C134 C130 110.9(4) . . ? C131 C134 H13K 109.4 . . ? C130 C134 H13K 109.4 . . ? C131 C134 H13L 109.4 . . ? C130 C134 H13L 109.4 . . ? H13K C134 H13L 108.0 . . ? C133 C135 C130 111.3(4) . . ? C133 C135 H13C 109.4 . . ? C130 C135 H13C 109.4 . . ? C133 C135 H13D 109.4 . . ? C130 C135 H13D 109.4 . . ? H13C C135 H13D 108.0 . . ? C132 C136 C131 108.9(4) . . ? C132 C136 H13I 109.9 . . ? C131 C136 H13I 109.9 . . ? C132 C136 H13J 109.9 . . ? C131 C136 H13J 109.9 . . ? H13I C136 H13J 108.3 . . ? C132 C137 C133 108.7(4) . . ? C132 C137 H13E 109.9 . . ? C133 C137 H13E 109.9 . . ? C132 C137 H13F 109.9 . . ? C133 C137 H13F 109.9 . . ? H13E C137 H13F 108.3 . . ? C132 C138 C130 111.5(4) . . ? C132 C138 H13A 109.3 . . ? C130 C138 H13A 109.3 . . ? C132 C138 H13B 109.3 . . ? C130 C138 H13B 109.3 . . ? H13A C138 H13B 108.0 . . ? C131 C139 C133 110.0(4) . . ? C131 C139 H13G 109.7 . . ? C133 C139 H13G 109.7 . . ? C131 C139 H13H 109.7 . . ? C133 C139 H13H 109.7 . . ? H13G C139 H13H 108.2 . . ? C114 C140 H14I 109.5 . . ? C114 C140 H14J 109.5 . . ? H14I C140 H14J 109.5 . . ? C114 C140 H14K 109.5 . . ? H14I C140 H14K 109.5 . . ? H14J C140 H14K 109.5 . . ? C146 C141 C119 108.4(4) . . ? C146 C141 C145 109.1(4) . . ? C119 C141 C145 113.2(4) . . ? C146 C141 C149 107.8(4) . . ? C119 C141 C149 111.3(4) . . ? C145 C141 C149 106.8(4) . . ? C147 C142 C150 110.7(4) . . ? C147 C142 C145 109.0(4) . . ? C150 C142 C145 109.4(4) . . ? C147 C142 H142 109.2 . . ? C150 C142 H142 109.2 . . ? C145 C142 H142 109.2 . . ? C147 C143 C149 111.0(4) . . ? C147 C143 C148 110.3(5) . . ? C149 C143 C148 107.7(4) . . ? C147 C143 H143 109.3 . . ? C149 C143 H143 109.3 . . ? C148 C143 H143 109.3 . . ? C150 C144 C148 109.7(4) . . ? C150 C144 C146 109.4(4) . . ? C148 C144 C146 109.5(5) . . ? C150 C144 H144 109.4 . . ? C148 C144 H144 109.4 . . ? C146 C144 H144 109.4 . . ? C142 C145 C141 111.3(4) . . ? C142 C145 H14E 109.4 . . ? C141 C145 H14E 109.4 . . ? C142 C145 H14F 109.4 . . ? C141 C145 H14F 109.4 . . ? H14E C145 H14F 108.0 . . ? C141 C146 C144 110.1(4) . . ? C141 C146 H14L 109.6 . . ? C144 C146 H14L 109.6 . . ? C141 C146 H14M 109.6 . . ? C144 C146 H14M 109.6 . . ? H14L C146 H14M 108.2 . . ? C143 C147 C142 108.6(4) . . ? C143 C147 H14A 110.0 . . ? C142 C147 H14A 110.0 . . ? C143 C147 H14B 110.0 . . ? C142 C147 H14B 110.0 . . ? H14A C147 H14B 108.3 . . ? C144 C148 C143 109.3(4) . . ? C144 C148 H14G 109.8 . . ? C143 C148 H14G 109.8 . . ? C144 C148 H14H 109.8 . . ? C143 C148 H14H 109.8 . . ? H14G C148 H14H 108.3 . . ? C143 C149 C141 111.4(4) . . ? C143 C149 H14C 109.4 . . ? C141 C149 H14C 109.4 . . ? C143 C149 H14D 109.4 . . ? C141 C149 H14D 109.4 . . ? H14C C149 H14D 108.0 . . ? C144 C150 C142 109.3(5) . . ? C144 C150 H15C 109.8 . . ? C142 C150 H15C 109.8 . . ? C144 C150 H15D 109.8 . . ? C142 C150 H15D 109.8 . . ? H15C C150 H15D 108.3 . . ? C121 C151 H15G 109.5 . . ? C121 C151 H15H 109.5 . . ? H15G C151 H15H 109.5 . . ? C121 C151 H15I 109.5 . . ? H15G C151 H15I 109.5 . . ? H15H C151 H15I 109.5 . . ? C126 C152 C157 112.1(4) . . ? C126 C152 C160 109.0(4) . . ? C157 C152 C160 107.5(4) . . ? C126 C152 C156 112.7(4) . . ? C157 C152 C156 106.5(4) . . ? C160 C152 C156 108.8(4) . . ? C156 C153 C161 109.7(5) . . ? C156 C153 C158 109.9(4) . . ? C161 C153 C158 109.4(5) . . ? C156 C153 H153 109.3 . . ? C161 C153 H153 109.3 . . ? C158 C153 H153 109.3 . . ? C158 C154 C159 109.8(4) . . ? C158 C154 C160 110.4(4) . . ? C159 C154 C160 109.2(5) . . ? C158 C154 H154 109.1 . . ? C159 C154 H154 109.1 . . ? C160 C154 H154 109.1 . . ? C161 C155 C157 110.1(5) . . ? C161 C155 C159 109.5(5) . . ? C157 C155 C159 109.9(4) . . ? C161 C155 H155 109.1 . . ? C157 C155 H155 109.1 . . ? C159 C155 H155 109.1 . . ? C153 C156 C152 111.4(4) . . ? C153 C156 H15E 109.3 . . ? C152 C156 H15E 109.3 . . ? C153 C156 H15F 109.3 . . ? C152 C156 H15F 109.3 . . ? H15E C156 H15F 108.0 . . ? C155 C157 C152 111.3(4) . . ? C155 C157 H15N 109.4 . . ? C152 C157 H15N 109.4 . . ? C155 C157 H15O 109.4 . . ? C152 C157 H15O 109.4 . . ? H15N C157 H15O 108.0 . . ? C154 C158 C153 109.1(4) . . ? C154 C158 H15L 109.9 . . ? C153 C158 H15L 109.9 . . ? C154 C158 H15M 109.9 . . ? C153 C158 H15M 109.9 . . ? H15L C158 H15M 108.3 . . ? C154 C159 C155 108.6(4) . . ? C154 C159 H15J 110.0 . . ? C155 C159 H15J 110.0 . . ? C154 C159 H15K 110.0 . . ? C155 C159 H15K 110.0 . . ? H15J C159 H15K 108.4 . . ? C154 C160 C152 110.6(4) . . ? C154 C160 H16F 109.5 . . ? C152 C160 H16F 109.5 . . ? C154 C160 H16G 109.5 . . ? C152 C160 H16G 109.5 . . ? H16F C160 H16G 108.1 . . ? C155 C161 C153 108.6(4) . . ? C155 C161 H16D 110.0 . . ? C153 C161 H16D 110.0 . . ? C155 C161 H16E 110.0 . . ? C153 C161 H16E 110.0 . . ? H16D C161 H16E 108.4 . . ? C128 C162 H16A 109.5 . . ? C128 C162 H16B 109.5 . . ? H16A C162 H16B 109.5 . . ? C128 C162 H16C 109.5 . . ? H16A C162 H16C 109.5 . . ? H16B C162 H16C 109.5 . . ? C164 C163 N4 117.5(5) . . ? C164 C163 H16H 107.9 . . ? N4 C163 H16H 107.9 . . ? C164 C163 H16I 107.9 . . ? N4 C163 H16I 107.9 . . ? H16H C163 H16I 107.2 . . ? C169 C164 C165 119.5(5) . . ? C169 C164 C163 120.0(5) . . ? C165 C164 C163 120.4(5) . . ? O10 C165 C166 123.8(5) . . ? O10 C165 C164 114.7(4) . . ? C166 C165 C164 121.5(5) . . ? C167 C166 C165 115.7(5) . . ? C167 C166 C184 118.0(5) . . ? C165 C166 C184 126.4(5) . . ? C166 C167 C168 124.6(6) . . ? C166 C167 H167 117.7 . . ? C168 C167 H167 117.7 . . ? C169 C168 C167 117.5(6) . . ? C169 C168 C194 121.7(6) . . ? C167 C168 C194 120.7(6) . . ? C164 C169 C168 120.9(6) . . ? C164 C169 H169 119.6 . . ? C168 C169 H169 119.6 . . ? C171 C170 N4 116.3(4) . . ? C171 C170 H17C 108.2 . . ? N4 C170 H17C 108.2 . . ? C171 C170 H17D 108.2 . . ? N4 C170 H17D 108.2 . . ? H17C C170 H17D 107.4 . . ? C176 C171 C172 119.7(5) . . ? C176 C171 C170 120.1(5) . . ? C172 C171 C170 120.1(4) . . ? O11 C172 C173 123.7(5) . . ? O11 C172 C171 115.4(5) . . ? C173 C172 C171 120.9(4) . . ? C172 C173 C174 116.2(5) . . ? C172 C173 C195 123.0(4) . . ? C174 C173 C195 120.7(5) . . ? C175 C174 C173 124.0(5) . . ? C175 C174 H174 118.0 . . ? C173 C174 H174 118.0 . . ? C174 C175 C176 118.0(5) . . ? C174 C175 C205 120.4(5) . . ? C176 C175 C205 121.5(5) . . ? C175 C176 C171 120.7(5) . . ? C175 C176 H176 119.7 . . ? C171 C176 H176 119.7 . . ? N4 C177 C178 116.5(4) . . ? N4 C177 H17A 108.2 . . ? C178 C177 H17A 108.2 . . ? N4 C177 H17B 108.2 . . ? C178 C177 H17B 108.2 . . ? H17A C177 H17B 107.3 . . ? C183 C178 C179 119.7(5) . . ? C183 C178 C177 120.0(5) . . ? C179 C178 C177 120.1(5) . . ? O12 C179 C178 117.6(5) . . ? O12 C179 C180 120.7(5) . . ? C178 C179 C180 121.7(5) . . ? C181 C180 C179 116.0(5) . . ? C181 C180 C206 121.4(5) . . ? C179 C180 C206 122.5(5) . . ? C182 C181 C180 123.6(5) . . ? C182 C181 H181 118.2 . . ? C180 C181 H181 118.2 . . ? C183 C182 C181 117.3(5) . . ? C183 C182 C216 121.2(5) . . ? C181 C182 C216 121.5(5) . . ? C178 C183 C182 121.4(5) . . ? C178 C183 H183 119.3 . . ? C182 C183 H183 119.3 . . ? C192 C184 C188 108.0(5) . . ? C192 C184 C166 110.7(5) . . ? C188 C184 C166 110.2(5) . . ? C192 C184 C189 106.9(5) . . ? C188 C184 C189 106.4(6) . . ? C166 C184 C189 114.4(4) . . ? C190 C185 C193 109.0(6) . . ? C190 C185 C188 109.1(7) . . ? C193 C185 C188 105.4(7) . . ? C190 C185 H185 111.1 . . ? C193 C185 H185 111.1 . . ? C188 C185 H185 111.1 . . ? C190 C186 C191 110.6(6) . . ? C190 C186 C192 108.2(6) . . ? C191 C186 C192 110.4(6) . . ? C190 C186 H186 109.2 . . ? C191 C186 H186 109.2 . . ? C192 C186 H186 109.2 . . ? C191 C187 C193 109.8(5) . . ? C191 C187 C189 110.0(5) . . ? C193 C187 C189 108.3(5) . . ? C191 C187 H187 109.6 . . ? C193 C187 H187 109.6 . . ? C189 C187 H187 109.6 . . ? C184 C188 C185 111.3(5) . . ? C184 C188 H18C 109.4 . . ? C185 C188 H18C 109.4 . . ? C184 C188 H18D 109.4 . . ? C185 C188 H18D 109.4 . . ? H18C C188 H18D 108.0 . . ? C187 C189 C184 112.1(5) . . ? C187 C189 H18A 109.2 . . ? C184 C189 H18A 109.2 . . ? C187 C189 H18B 109.2 . . ? C184 C189 H18B 109.2 . . ? H18A C189 H18B 107.9 . . ? C186 C190 C185 112.0(6) . . ? C186 C190 H19A 109.2 . . ? C185 C190 H19A 109.2 . . ? C186 C190 H19B 109.2 . . ? C185 C190 H19B 109.2 . . ? H19A C190 H19B 107.9 . . ? C187 C191 C186 108.8(5) . . ? C187 C191 H19C 109.9 . . ? C186 C191 H19C 109.9 . . ? C187 C191 H19D 109.9 . . ? C186 C191 H19D 109.9 . . ? H19C C191 H19D 108.3 . . ? C184 C192 C186 112.3(5) . . ? C184 C192 H19E 109.1 . . ? C186 C192 H19E 109.1 . . ? C184 C192 H19F 109.1 . . ? C186 C192 H19F 109.1 . . ? H19E C192 H19F 107.9 . . ? C187 C193 C185 111.3(6) . . ? C187 C193 H19G 109.4 . . ? C185 C193 H19G 109.4 . . ? C187 C193 H19H 109.4 . . ? C185 C193 H19H 109.4 . . ? H19G C193 H19H 108.0 . . ? C168 C194 H19I 109.5 . . ? C168 C194 H19J 109.5 . . ? H19I C194 H19J 109.5 . . ? C168 C194 H19K 109.5 . . ? H19I C194 H19K 109.5 . . ? H19J C194 H19K 109.5 . . ? C173 C195 C203 111.0(4) . . ? C173 C195 C200 110.4(4) . . ? C203 C195 C200 107.5(4) . . ? C173 C195 C199 111.5(4) . . ? C203 C195 C199 107.9(4) . . ? C200 C195 C199 108.4(4) . . ? C201 C196 C204 109.4(4) . . ? C201 C196 C199 109.8(4) . . ? C204 C196 C199 109.5(4) . . ? C201 C196 H196 109.4 . . ? C204 C196 H196 109.4 . . ? C199 C196 H196 109.4 . . ? C202 C197 C201 110.0(4) . . ? C202 C197 C203 108.7(4) . . ? C201 C197 C203 110.0(4) . . ? C202 C197 H197 109.4 . . ? C201 C197 H197 109.4 . . ? C203 C197 H197 109.4 . . ? C200 C198 C204 109.6(4) . . ? C200 C198 C202 110.6(4) . . ? C204 C198 C202 108.6(4) . . ? C200 C198 H198 109.3 . . ? C204 C198 H198 109.3 . . ? C202 C198 H198 109.3 . . ? C196 C199 C195 110.6(4) . . ? C196 C199 H19L 109.5 . . ? C195 C199 H19L 109.5 . . ? C196 C199 H19M 109.5 . . ? C195 C199 H19M 109.5 . . ? H19L C199 H19M 108.1 . . ? C198 C200 C195 110.6(4) . . ? C198 C200 H20A 109.5 . . ? C195 C200 H20A 109.5 . . ? C198 C200 H20B 109.5 . . ? C195 C200 H20B 109.5 . . ? H20A C200 H20B 108.1 . . ? C196 C201 C197 108.6(4) . . ? C196 C201 H20C 110.0 . . ? C197 C201 H20C 110.0 . . ? C196 C201 H20D 110.0 . . ? C197 C201 H20D 110.0 . . ? H20C C201 H20D 108.3 . . ? C197 C202 C198 109.2(4) . . ? C197 C202 H20G 109.8 . . ? C198 C202 H20G 109.8 . . ? C197 C202 H20H 109.8 . . ? C198 C202 H20H 109.8 . . ? H20G C202 H20H 108.3 . . ? C197 C203 C195 111.3(4) . . ? C197 C203 H20E 109.4 . . ? C195 C203 H20E 109.4 . . ? C197 C203 H20F 109.4 . . ? C195 C203 H20F 109.4 . . ? H20E C203 H20F 108.0 . . ? C198 C204 C196 109.9(4) . . ? C198 C204 H20L 109.7 . . ? C196 C204 H20L 109.7 . . ? C198 C204 H20M 109.7 . . ? C196 C204 H20M 109.7 . . ? H20L C204 H20M 108.2 . . ? C175 C205 H20I 109.5 . . ? C175 C205 H20J 109.5 . . ? H20I C205 H20J 109.5 . . ? C175 C205 H20K 109.5 . . ? H20I C205 H20K 109.5 . . ? H20J C205 H20K 109.5 . . ? C210 C206 C211 107.7(4) . . ? C210 C206 C180 112.2(4) . . ? C211 C206 C180 112.2(4) . . ? C210 C206 C214 108.4(4) . . ? C211 C206 C214 106.8(4) . . ? C180 C206 C214 109.2(4) . . ? C210 C207 C212 108.9(4) . . ? C210 C207 C215 109.2(5) . . ? C212 C207 C215 109.3(5) . . ? C210 C207 H207 109.8 . . ? C212 C207 H207 109.8 . . ? C215 C207 H207 109.8 . . ? C213 C208 C214 110.0(5) . . ? C213 C208 C212 109.4(5) . . ? C214 C208 C212 109.9(5) . . ? C213 C208 H208 109.2 . . ? C214 C208 H208 109.2 . . ? C212 C208 H208 109.2 . . ? C215 C209 C213 110.0(5) . . ? C215 C209 C211 110.3(5) . . ? C213 C209 C211 109.2(4) . . ? C215 C209 H209 109.1 . . ? C213 C209 H209 109.1 . . ? C211 C209 H209 109.1 . . ? C206 C210 C207 111.9(5) . . ? C206 C210 H21C 109.2 . . ? C207 C210 H21C 109.2 . . ? C206 C210 H21D 109.2 . . ? C207 C210 H21D 109.2 . . ? H21C C210 H21D 107.9 . . ? C206 C211 C209 111.3(5) . . ? C206 C211 H21I 109.4 . . ? C209 C211 H21I 109.4 . . ? C206 C211 H21J 109.4 . . ? C209 C211 H21J 109.4 . . ? H21I C211 H21J 108.0 . . ? C208 C212 C207 109.5(5) . . ? C208 C212 H21A 109.8 . . ? C207 C212 H21A 109.8 . . ? C208 C212 H21B 109.8 . . ? C207 C212 H21B 109.8 . . ? H21A C212 H21B 108.2 . . ? C208 C213 C209 109.0(5) . . ? C208 C213 H21N 109.9 . . ? C209 C213 H21N 109.9 . . ? C208 C213 H21O 109.9 . . ? C209 C213 H21O 109.9 . . ? H21N C213 H21O 108.3 . . ? C208 C214 C206 110.7(4) . . ? C208 C214 H21G 109.5 . . ? C206 C214 H21G 109.5 . . ? C208 C214 H21H 109.5 . . ? C206 C214 H21H 109.5 . . ? H21G C214 H21H 108.1 . . ? C209 C215 C207 108.9(4) . . ? C209 C215 H21E 109.9 . . ? C207 C215 H21E 109.9 . . ? C209 C215 H21F 109.9 . . ? C207 C215 H21F 109.9 . . ? H21E C215 H21F 108.3 . . ? C182 C216 H21K 109.5 . . ? C182 C216 H21L 109.5 . . ? H21K C216 H21L 109.5 . . ? C182 C216 H21M 109.5 . . ? H21K C216 H21M 109.5 . . ? H21L C216 H21M 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 111.6(6) . . ? O302 C303 C304 109.3(6) . . ? O302 C303 H30F 109.8 . . ? C304 C303 H30F 109.8 . . ? O302 C303 H30G 109.8 . . ? C304 C303 H30G 109.8 . . ? H30F C303 H30G 108.3 . . ? O305 C304 C303 110.6(6) . . ? 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 . . ? C304 O305 C306 112.7(6) . . ? 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 . . ? C401 O402 C403 118.1(7) . . ? C414 C403 O402 116.2(13) . . ? C414 C403 C404 19.7(15) . . ? O402 C403 C404 116.2(9) . . ? C414 C403 H40F 123.4 . . ? O402 C403 H40F 108.2 . . ? C404 C403 H40F 108.3 . . ? C414 C403 H40G 90.5 . . ? O402 C403 H40G 108.2 . . ? C404 C403 H40G 108.2 . . ? H40F C403 H40G 107.4 . . ? O405 C404 C403 111.7(12) . . ? O405 C404 H40H 109.3 . . ? C403 C404 H40H 109.3 . . ? O405 C404 H40I 109.3 . . ? C403 C404 H40I 109.3 . . ? H40H C404 H40I 107.9 . . ? C406 O405 C404 118.2(12) . . ? C403 C414 O415 107.2(16) . . ? C403 C414 H41C 110.3 . . ? O415 C414 H41C 110.3 . . ? C403 C414 H41D 110.3 . . ? O415 C414 H41D 110.3 . . ? H41C C414 H41D 108.5 . . ? C414 O415 C416 114.5(14) . . ? O415 C416 H41E 109.5 . . ? O415 C416 H41F 109.5 . . ? H41E C416 H41F 109.5 . . ? O415 C416 H41G 109.5 . . ? H41E C416 H41G 109.5 . . ? H41F C416 H41G 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 116.1(8) . . ? O502 C503 C504 116.3(8) . . ? O502 C503 H50F 108.2 . . ? C504 C503 H50F 108.2 . . ? O502 C503 H50G 108.2 . . ? C504 C503 H50G 108.2 . . ? H50F C503 H50G 107.4 . . ? O505 C504 C503 108.9(7) . . ? O505 C504 H50H 109.9 . . ? C503 C504 H50H 109.9 . . ? O505 C504 H50I 109.9 . . ? C503 C504 H50I 109.9 . . ? H50H C504 H50I 108.3 . . ? C506 O505 C504 113.1(7) . . ? 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 . . ? O602 C601 H60A 109.5 . . ? O602 C601 H60B 109.5 . . ? H60A C601 H60B 109.5 . . ? O602 C601 H60C 109.5 . . ? H60A C601 H60C 109.5 . . ? H60B C601 H60C 109.5 . . ? C603 O602 C601 108.4(8) . . ? O602 C603 C604 109.1(7) . . ? O602 C603 H60D 109.9 . . ? C604 C603 H60D 109.9 . . ? O602 C603 H60E 109.9 . . ? C604 C603 H60E 109.9 . . ? H60D C603 H60E 108.3 . . ? O605 C604 C603 104.6(7) . . ? O605 C604 H60F 110.8 . . ? C603 C604 H60F 110.8 . . ? O605 C604 H60G 110.8 . . ? C603 C604 H60G 110.8 . . ? H60F C604 H60G 108.9 . . ? C604 O605 C606 112.4(7) . . ? O605 C606 H60H 109.5 . . ? O605 C606 H60I 109.5 . . ? H60H C606 H60I 109.5 . . ? O605 C606 H60J 109.5 . . ? H60H C606 H60J 109.5 . . ? H60I C606 H60J 109.5 . . ? O702 C701 H70A 109.5 . . ? O702 C701 H70B 109.4 . . ? H70A C701 H70B 109.5 . . ? O702 C701 H70C 109.5 . . ? H70A C701 H70C 109.5 . . ? H70B C701 H70C 109.5 . . ? C701 O702 C703 127.7(14) . . ? O702 C703 C704 118.4(15) . . ? O702 C703 H70D 107.7 . . ? C704 C703 H70D 107.7 . . ? O702 C703 H70E 107.7 . . ? C704 C703 H70E 107.7 . . ? H70D C703 H70E 107.1 . . ? O705 C704 C703 116.2(15) . . ? O705 C704 H70F 108.2 . . ? C703 C704 H70F 108.2 . . ? O705 C704 H70G 108.2 . . ? C703 C704 H70G 108.2 . . ? H70F C704 H70G 107.4 . . ? C704 O705 C706 116.7(14) . . ? O705 C706 H70H 109.5 . . ? O705 C706 H70I 109.5 . . ? H70H C706 H70I 109.5 . . ? O705 C706 H70J 109.5 . . ? H70H C706 H70J 109.5 . . ? H70I C706 H70J 109.5 . . ? O802 C801 H80C 109.5 . . ? O802 C801 H80D 109.5 . . ? H80C C801 H80D 109.5 . . ? O802 C801 H80E 109.5 . . ? H80C C801 H80E 109.5 . . ? H80D C801 H80E 109.5 . . ? C803 O802 C801 113.8(12) . . ? O802 C803 C804 116.9(14) . . ? O802 C803 H80F 108.1 . . ? C804 C803 H80F 108.1 . . ? O802 C803 H80G 108.1 . . ? C804 C803 H80G 108.1 . . ? H80F C803 H80G 107.3 . . ? O805 C804 C803 109.6(14) . . ? O805 C804 H80H 109.7 . . ? C803 C804 H80H 109.7 . . ? O805 C804 H80I 109.7 . . ? C803 C804 H80I 109.7 . . ? H80H C804 H80I 108.2 . . ? C804 O805 C806 115.5(13) . . ? O805 C806 H80J 109.5 . . ? O805 C806 H80K 109.5 . . ? H80J C806 H80K 109.5 . . ? O805 C806 H80L 109.5 . . ? H80J C806 H80L 109.5 . . ? H80K C806 H80L 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 O2 U1 U2 O5 -35.52(14) . . . . ? O3 U1 U2 O5 77.03(18) . . . . ? O1 U1 U2 O5 161.87(14) . . . . ? N1 U1 U2 O5 -125.04(16) . . . . ? S1 U1 U2 O5 -127.60(11) . . . . ? S4 U1 U2 O5 33.10(11) . . . . ? S3 U1 U2 O5 92.34(11) . . . . ? S2 U1 U2 O5 -70.10(11) . . . . ? O2 U1 U2 O6 70.54(18) . . . . ? O3 U1 U2 O6 -176.9(2) . . . . ? O1 U1 U2 O6 -92.07(18) . . . . ? N1 U1 U2 O6 -18.98(19) . . . . ? S1 U1 U2 O6 -21.54(16) . . . . ? S4 U1 U2 O6 139.16(16) . . . . ? S3 U1 U2 O6 -161.60(16) . . . . ? S2 U1 U2 O6 35.97(16) . . . . ? O2 U1 U2 O4 161.18(14) . . . . ? O3 U1 U2 O4 -86.26(18) . . . . ? O1 U1 U2 O4 -1.43(13) . . . . ? N1 U1 U2 O4 71.66(15) . . . . ? S1 U1 U2 O4 69.10(10) . . . . ? S4 U1 U2 O4 -130.19(10) . . . . ? S3 U1 U2 O4 -70.95(10) . . . . ? S2 U1 U2 O4 126.61(10) . . . . ? O2 U1 U2 N2 -126.62(17) . . . . ? O3 U1 U2 N2 -14.1(2) . . . . ? O1 U1 U2 N2 70.77(16) . . . . ? N1 U1 U2 N2 143.86(18) . . . . ? S1 U1 U2 N2 141.30(14) . . . . ? S4 U1 U2 N2 -58.00(14) . . . . ? S3 U1 U2 N2 1.24(14) . . . . ? S2 U1 U2 N2 -161.19(14) . . . . ? O2 U1 U2 S2 34.57(11) . . . . ? O3 U1 U2 S2 147.13(16) . . . . ? O1 U1 U2 S2 -128.04(10) . . . . ? N1 U1 U2 S2 -54.95(12) . . . . ? S1 U1 U2 S2 -57.51(5) . . . . ? S4 U1 U2 S2 103.19(5) . . . . ? S3 U1 U2 S2 162.43(6) . . . . ? O2 U1 U2 S3 -127.86(11) . . . . ? O3 U1 U2 S3 -15.31(16) . . . . ? O1 U1 U2 S3 69.53(10) . . . . ? N1 U1 U2 S3 142.62(12) . . . . ? S1 U1 U2 S3 140.06(6) . . . . ? S4 U1 U2 S3 -59.24(5) . . . . ? S2 U1 U2 S3 -162.43(6) . . . . ? O2 U1 U2 S1 92.08(11) . . . . ? O3 U1 U2 S1 -155.36(16) . . . . ? O1 U1 U2 S1 -70.53(10) . . . . ? N1 U1 U2 S1 2.56(12) . . . . ? S4 U1 U2 S1 160.70(5) . . . . ? S3 U1 U2 S1 -140.06(6) . . . . ? S2 U1 U2 S1 57.51(5) . . . . ? O2 U1 U2 S4 -68.62(11) . . . . ? O3 U1 U2 S4 43.93(15) . . . . ? O1 U1 U2 S4 128.77(10) . . . . ? N1 U1 U2 S4 -158.14(12) . . . . ? S1 U1 U2 S4 -160.70(5) . . . . ? S3 U1 U2 S4 59.24(5) . . . . ? S2 U1 U2 S4 -103.19(5) . . . . ? O2 U1 S1 S2 -39.97(11) . . . . ? O3 U1 S1 S2 -159.1(3) . . . . ? O1 U1 S1 S2 174.26(11) . . . . ? N1 U1 S1 S2 -111.73(10) . . . . ? S4 U1 S1 S2 51.77(6) . . . . ? S3 U1 S1 S2 94.14(6) . . . . ? U2 U1 S1 S2 66.45(5) . . . . ? O2 U1 S1 U2 -106.41(10) . . . . ? O3 U1 S1 U2 134.5(3) . . . . ? O1 U1 S1 U2 107.81(9) . . . . ? N1 U1 S1 U2 -178.18(9) . . . . ? S4 U1 S1 U2 -14.68(4) . . . . ? S3 U1 S1 U2 27.70(4) . . . . ? S2 U1 S1 U2 -66.45(5) . . . . ? O5 U2 S1 S2 5.99(15) . . . . ? O6 U2 S1 S2 89.74(11) . . . . ? O4 U2 S1 S2 173.73(11) . . . . ? N2 U2 S1 S2 179.5(2) . . . . ? S3 U2 S1 S2 -105.42(6) . . . . ? S4 U2 S1 S2 -63.42(6) . . . . ? U1 U2 S1 S2 -77.21(6) . . . . ? O5 U2 S1 U1 83.21(14) . . . . ? O6 U2 S1 U1 166.95(9) . . . . ? O4 U2 S1 U1 -109.06(10) . . . . ? N2 U2 S1 U1 -103.3(2) . . . . ? S2 U2 S1 U1 77.21(6) . . . . ? S3 U2 S1 U1 -28.21(4) . . . . ? S4 U2 S1 U1 13.79(4) . . . . ? U1 S1 S2 U2 -91.41(3) . . . . ? U2 S1 S2 U1 91.41(3) . . . . ? O5 U2 S2 S1 -175.66(11) . . . . ? O6 U2 S2 S1 -96.01(11) . . . . ? O4 U2 S2 S1 -7.27(13) . . . . ? N2 U2 S2 S1 -179.1(4) . . . . ? S3 U2 S2 S1 75.85(6) . . . . ? S4 U2 S2 S1 110.35(6) . . . . ? U1 U2 S2 S1 62.94(5) . . . . ? O5 U2 S2 U1 121.40(10) . . . . ? O6 U2 S2 U1 -158.95(10) . . . . ? O4 U2 S2 U1 -70.21(12) . . . . ? N2 U2 S2 U1 118.0(4) . . . . ? S3 U2 S2 U1 12.92(4) . . . . ? S1 U2 S2 U1 -62.94(5) . . . . ? S4 U2 S2 U1 47.42(4) . . . . ? O2 U1 S2 S1 140.25(11) . . . . ? O3 U1 S2 S1 161.8(2) . . . . ? O1 U1 S2 S1 -6.60(12) . . . . ? N1 U1 S2 S1 71.01(10) . . . . ? S4 U1 S2 S1 -124.29(6) . . . . ? S3 U1 S2 S1 -85.19(6) . . . . ? U2 U1 S2 S1 -72.58(5) . . . . ? O2 U1 S2 U2 -147.16(10) . . . . ? O3 U1 S2 U2 -125.6(2) . . . . ? O1 U1 S2 U2 65.99(11) . . . . ? N1 U1 S2 U2 143.60(9) . . . . ? S1 U1 S2 U2 72.58(5) . . . . ? S4 U1 S2 U2 -51.71(4) . . . . ? S3 U1 S2 U2 -12.61(4) . . . . ? O5 U2 S3 S4 -39.96(11) . . . . ? O6 U2 S3 S4 -157.7(4) . . . . ? O4 U2 S3 S4 174.84(11) . . . . ? N2 U2 S3 S4 -111.73(11) . . . . ? S2 U2 S3 S4 53.57(6) . . . . ? S1 U2 S3 S4 94.83(6) . . . . ? U1 U2 S3 S4 67.38(5) . . . . ? O5 U2 S3 U1 -107.34(10) . . . . ? O6 U2 S3 U1 134.9(4) . . . . ? O4 U2 S3 U1 107.46(10) . . . . ? N2 U2 S3 U1 -179.10(10) . . . . ? S2 U2 S3 U1 -13.81(4) . . . . ? S1 U2 S3 U1 27.46(4) . . . . ? S4 U2 S3 U1 -67.38(5) . . . . ? O2 U1 S3 S4 8.59(15) . . . . ? O3 U1 S3 S4 97.81(11) . . . . ? O1 U1 S3 S4 178.03(11) . . . . ? N1 U1 S3 S4 -178.5(2) . . . . ? S1 U1 S3 S4 -101.78(6) . . . . ? S2 U1 S3 S4 -60.58(6) . . . . ? U2 U1 S3 S4 -73.09(6) . . . . ? O2 U1 S3 U2 81.68(14) . . . . ? O3 U1 S3 U2 170.90(10) . . . . ? O1 U1 S3 U2 -108.88(10) . . . . ? N1 U1 S3 U2 -105.4(2) . . . . ? S1 U1 S3 U2 -28.69(4) . . . . ? S4 U1 S3 U2 73.09(6) . . . . ? S2 U1 S3 U2 12.51(4) . . . . ? U2 S3 S4 U1 -93.25(3) . . . . ? U1 S3 S4 U2 93.25(3) . . . . ? O2 U1 S4 S3 -173.71(11) . . . . ? O3 U1 S4 S3 -89.95(10) . . . . ? O1 U1 S4 S3 -2.31(13) . . . . ? N1 U1 S4 S3 177.6(3) . . . . ? S1 U1 S4 S3 79.61(6) . . . . ? S2 U1 S4 S3 112.89(6) . . . . ? U2 U1 S4 S3 65.23(5) . . . . ? O2 U1 S4 U2 121.06(10) . . . . ? O3 U1 S4 U2 -155.18(9) . . . . ? O1 U1 S4 U2 -67.54(11) . . . . ? N1 U1 S4 U2 112.4(3) . . . . ? S1 U1 S4 U2 14.38(4) . . . . ? S3 U1 S4 U2 -65.23(5) . . . . ? S2 U1 S4 U2 47.66(3) . . . . ? O5 U2 S4 S3 140.84(11) . . . . ? O6 U2 S4 S3 167.4(2) . . . . ? O4 U2 S4 S3 -6.02(13) . . . . ? N2 U2 S4 S3 71.43(11) . . . . ? S2 U2 S4 S3 -123.23(7) . . . . ? S1 U2 S4 S3 -83.72(6) . . . . ? U1 U2 S4 S3 -70.03(6) . . . . ? O5 U2 S4 U1 -149.14(10) . . . . ? O6 U2 S4 U1 -122.6(2) . . . . ? O4 U2 S4 U1 64.00(11) . . . . ? N2 U2 S4 U1 141.45(10) . . . . ? S2 U2 S4 U1 -53.20(4) . . . . ? S3 U2 S4 U1 70.03(6) . . . . ? S1 U2 S4 U1 -13.70(4) . . . . ? O2 U1 O1 C3 -5.7(7) . . . . ? O3 U1 O1 C3 -71.9(6) . . . . ? N1 U1 O1 C3 9.8(6) . . . . ? S1 U1 O1 C3 99.0(6) . . . . ? S4 U1 O1 C3 -170.2(5) . . . . ? S3 U1 O1 C3 -171.8(6) . . . . ? S2 U1 O1 C3 103.4(6) . . . . ? U2 U1 O1 C3 144.7(6) . . . . ? O3 U1 O2 C10 91.5(7) . . . . ? O1 U1 O2 C10 25.9(8) . . . . ? N1 U1 O2 C10 10.3(6) . . . . ? S1 U1 O2 C10 -70.7(7) . . . . ? S4 U1 O2 C10 -167.1(7) . . . . ? S3 U1 O2 C10 -173.0(6) . . . . ? S2 U1 O2 C10 -96.9(7) . . . . ? U2 U1 O2 C10 -121.9(6) . . . . ? O2 U1 O3 C17 -21.3(4) . . . . ? O1 U1 O3 C17 127.9(4) . . . . ? N1 U1 O3 C17 53.2(4) . . . . ? S1 U1 O3 C17 101.3(4) . . . . ? S4 U1 O3 C17 -110.0(4) . . . . ? S3 U1 O3 C17 -153.7(4) . . . . ? S2 U1 O3 C17 -42.1(5) . . . . ? U2 U1 O3 C17 -142.6(3) . . . . ? O5 U2 O4 C57 -29.7(8) . . . . ? O6 U2 O4 C57 -94.5(7) . . . . ? N2 U2 O4 C57 -11.3(7) . . . . ? S2 U2 O4 C57 170.9(6) . . . . ? S3 U2 O4 C57 78.2(7) . . . . ? S1 U2 O4 C57 165.9(7) . . . . ? S4 U2 O4 C57 82.3(7) . . . . ? U1 U2 O4 C57 123.0(7) . . . . ? O6 U2 O5 C64 83.8(7) . . . . ? O4 U2 O5 C64 17.2(8) . . . . ? N2 U2 O5 C64 -1.1(7) . . . . ? S2 U2 O5 C64 179.8(7) . . . . ? S3 U2 O5 C64 -82.1(7) . . . . ? S1 U2 O5 C64 175.7(6) . . . . ? S4 U2 O5 C64 -108.6(7) . . . . ? U1 U2 O5 C64 -132.6(6) . . . . ? O5 U2 O6 C71 -125.0(4) . . . . ? O4 U2 O6 C71 23.4(4) . . . . ? N2 U2 O6 C71 -50.1(4) . . . . ? S2 U2 O6 C71 145.1(4) . . . . ? S3 U2 O6 C71 -3.7(7) . . . . ? S1 U2 O6 C71 102.1(4) . . . . ? S4 U2 O6 C71 -151.0(3) . . . . ? U1 U2 O6 C71 117.5(4) . . . . ? O2 U1 N1 C15 83.6(3) . . . . ? O3 U1 N1 C15 -2.9(3) . . . . ? O1 U1 N1 C15 -87.4(3) . . . . ? S1 U1 N1 C15 -167.9(3) . . . . ? S4 U1 N1 C15 92.6(4) . . . . ? S3 U1 N1 C15 -91.0(3) . . . . ? S2 U1 N1 C15 153.3(3) . . . . ? U2 U1 N1 C15 -169.8(2) . . . . ? O2 U1 N1 C1 -153.9(3) . . . . ? O3 U1 N1 C1 119.6(3) . . . . ? O1 U1 N1 C1 35.1(3) . . . . ? S1 U1 N1 C1 -45.4(3) . . . . ? S4 U1 N1 C1 -144.9(3) . . . . ? S3 U1 N1 C1 31.5(4) . . . . ? S2 U1 N1 C1 -84.2(3) . . . . ? U2 U1 N1 C1 -47.3(3) . . . . ? O2 U1 N1 C8 -40.2(3) . . . . ? O3 U1 N1 C8 -126.8(3) . . . . ? O1 U1 N1 C8 148.7(3) . . . . ? S1 U1 N1 C8 68.2(3) . . . . ? S4 U1 N1 C8 -31.2(5) . . . . ? S3 U1 N1 C8 145.2(2) . . . . ? S2 U1 N1 C8 29.5(3) . . . . ? U2 U1 N1 C8 66.3(3) . . . . ? O5 U2 N2 C55 -152.5(4) . . . . ? O6 U2 N2 C55 126.1(3) . . . . ? O4 U2 N2 C55 38.3(3) . . . . ? S2 U2 N2 C55 -149.0(3) . . . . ? S3 U2 N2 C55 -42.6(3) . . . . ? S1 U2 N2 C55 32.4(5) . . . . ? S4 U2 N2 C55 -82.2(3) . . . . ? U1 U2 N2 C55 -43.5(4) . . . . ? O5 U2 N2 C69 81.9(3) . . . . ? O6 U2 N2 C69 0.5(3) . . . . ? O4 U2 N2 C69 -87.3(3) . . . . ? S2 U2 N2 C69 85.4(5) . . . . ? S3 U2 N2 C69 -168.1(3) . . . . ? S1 U2 N2 C69 -93.2(3) . . . . ? S4 U2 N2 C69 152.3(3) . . . . ? U1 U2 N2 C69 -169.0(2) . . . . ? O5 U2 N2 C62 -38.4(3) . . . . ? O6 U2 N2 C62 -119.8(3) . . . . ? O4 U2 N2 C62 152.4(3) . . . . ? S2 U2 N2 C62 -34.9(6) . . . . ? S3 U2 N2 C62 71.6(3) . . . . ? S1 U2 N2 C62 146.5(3) . . . . ? S4 U2 N2 C62 32.0(3) . . . . ? U1 U2 N2 C62 70.7(3) . . . . ? C15 N1 C1 C2 56.3(5) . . . . ? C8 N1 C1 C2 176.4(4) . . . . ? U1 N1 C1 C2 -67.9(5) . . . . ? N1 C1 C2 C7 -131.1(5) . . . . ? N1 C1 C2 C3 51.5(7) . . . . ? U1 O1 C3 C2 -28.3(8) . . . . ? U1 O1 C3 C4 150.0(4) . . . . ? C7 C2 C3 O1 -179.5(4) . . . . ? C1 C2 C3 O1 -2.2(7) . . . . ? C7 C2 C3 C4 2.1(8) . . . . ? C1 C2 C3 C4 179.5(5) . . . . ? O1 C3 C4 C5 177.7(5) . . . . ? C2 C3 C4 C5 -4.0(7) . . . . ? O1 C3 C4 C22 -5.1(8) . . . . ? C2 C3 C4 C22 173.1(5) . . . . ? C3 C4 C5 C6 3.0(8) . . . . ? C22 C4 C5 C6 -174.2(5) . . . . ? C4 C5 C6 C7 0.0(8) . . . . ? C4 C5 C6 C32 179.2(5) . . . . ? C3 C2 C7 C6 1.1(8) . . . . ? C1 C2 C7 C6 -176.3(5) . . . . ? C5 C6 C7 C2 -2.2(8) . . . . ? C32 C6 C7 C2 178.7(5) . . . . ? C15 N1 C8 C9 -52.2(6) . . . . ? C1 N1 C8 C9 -170.0(5) . . . . ? U1 N1 C8 C9 71.4(5) . . . . ? N1 C8 C9 C10 -55.7(7) . . . . ? N1 C8 C9 C14 127.8(5) . . . . ? U1 O2 C10 C9 5.4(9) . . . . ? U1 O2 C10 C11 -174.0(4) . . . . ? C14 C9 C10 O2 -173.7(5) . . . . ? C8 C9 C10 O2 9.8(7) . . . . ? C14 C9 C10 C11 5.7(8) . . . . ? C8 C9 C10 C11 -170.8(5) . . . . ? O2 C10 C11 C12 173.8(5) . . . . ? C9 C10 C11 C12 -5.5(8) . . . . ? O2 C10 C11 C33 -5.0(8) . . . . ? C9 C10 C11 C33 175.6(5) . . . . ? C10 C11 C12 C13 1.6(9) . . . . ? C33 C11 C12 C13 -179.6(6) . . . . ? C11 C12 C13 C14 2.3(10) . . . . ? C11 C12 C13 C43 -177.3(6) . . . . ? C12 C13 C14 C9 -2.3(9) . . . . ? C43 C13 C14 C9 177.2(6) . . . . ? C10 C9 C14 C13 -1.6(8) . . . . ? C8 C9 C14 C13 175.0(5) . . . . ? C1 N1 C15 C16 -166.6(4) . . . . ? C8 N1 C15 C16 78.5(5) . . . . ? U1 N1 C15 C16 -42.6(5) . . . . ? N1 C15 C16 C21 -123.6(5) . . . . ? N1 C15 C16 C17 64.1(6) . . . . ? U1 O3 C17 C18 127.9(4) . . . . ? U1 O3 C17 C16 -52.8(6) . . . . ? C21 C16 C17 O3 172.9(4) . . . . ? C15 C16 C17 O3 -14.7(7) . . . . ? C21 C16 C17 C18 -7.7(8) . . . . ? C15 C16 C17 C18 164.6(5) . . . . ? O3 C17 C18 C19 -173.2(4) . . . . ? C16 C17 C18 C19 7.5(7) . . . . ? O3 C17 C18 C44 8.8(7) . . . . ? C16 C17 C18 C44 -170.5(5) . . . . ? C17 C18 C19 C20 -2.2(8) . . . . ? C44 C18 C19 C20 175.8(5) . . . . ? C18 C19 C20 C21 -2.9(8) . . . . ? C18 C19 C20 C54 178.3(5) . . . . ? C17 C16 C21 C20 2.3(8) . . . . ? C15 C16 C21 C20 -170.2(5) . . . . ? C19 C20 C21 C16 2.8(8) . . . . ? C54 C20 C21 C16 -178.4(5) . . . . ? C5 C4 C22 C27 -124.2(5) . . . . ? C3 C4 C22 C27 58.9(6) . . . . ? C5 C4 C22 C26 114.5(5) . . . . ? C3 C4 C22 C26 -62.5(6) . . . . ? C5 C4 C22 C30 -4.1(7) . . . . ? C3 C4 C22 C30 178.9(5) . . . . ? C4 C22 C26 C23 -178.7(4) . . . . ? C27 C22 C26 C23 57.9(5) . . . . ? C30 C22 C26 C23 -57.9(5) . . . . ? C31 C23 C26 C22 -60.1(5) . . . . ? C28 C23 C26 C22 60.0(6) . . . . ? C4 C22 C27 C25 -177.7(4) . . . . ? C26 C22 C27 C25 -56.3(5) . . . . ? C30 C22 C27 C25 59.8(5) . . . . ? C31 C25 C27 C22 57.1(5) . . . . ? C29 C25 C27 C22 -61.7(5) . . . . ? C29 C24 C28 C23 -59.8(5) . . . . ? C30 C24 C28 C23 61.2(6) . . . . ? C31 C23 C28 C24 59.3(6) . . . . ? C26 C23 C28 C24 -60.6(6) . . . . ? C30 C24 C29 C25 -59.0(6) . . . . ? C28 C24 C29 C25 61.0(5) . . . . ? C31 C25 C29 C24 -60.6(6) . . . . ? C27 C25 C29 C24 59.7(6) . . . . ? C29 C24 C30 C22 58.9(6) . . . . ? C28 C24 C30 C22 -61.5(6) . . . . ? C4 C22 C30 C24 178.9(4) . . . . ? C27 C22 C30 C24 -57.9(6) . . . . ? C26 C22 C30 C24 59.2(6) . . . . ? C28 C23 C31 C25 -60.3(5) . . . . ? C26 C23 C31 C25 59.6(5) . . . . ? C29 C25 C31 C23 60.3(5) . . . . ? C27 C25 C31 C23 -58.4(5) . . . . ? C12 C11 C33 C41 14.7(8) . . . . ? C10 C11 C33 C41 -166.5(5) . . . . ? C12 C11 C33 C37 136.5(5) . . . . ? C10 C11 C33 C37 -44.7(7) . . . . ? C12 C11 C33 C38 -104.3(6) . . . . ? C10 C11 C33 C38 74.5(6) . . . . ? C11 C33 C37 C34 176.5(4) . . . . ? C41 C33 C37 C34 -58.0(6) . . . . ? C38 C33 C37 C34 56.1(6) . . . . ? C42 C34 C37 C33 -58.5(6) . . . . ? C39 C34 C37 C33 62.4(6) . . . . ? C42 C36 C38 C33 60.9(6) . . . . ? C40 C36 C38 C33 -59.8(6) . . . . ? C11 C33 C38 C36 -179.6(4) . . . . ? C41 C33 C38 C36 57.1(6) . . . . ? C37 C33 C38 C36 -57.3(5) . . . . ? C42 C34 C39 C35 58.3(7) . . . . ? C37 C34 C39 C35 -61.8(6) . . . . ? C41 C35 C39 C34 60.9(6) . . . . ? C40 C35 C39 C34 -59.3(6) . . . . ? C41 C35 C40 C36 -59.3(6) . . . . ? C39 C35 C40 C36 61.4(6) . . . . ? C42 C36 C40 C35 -61.6(6) . . . . ? C38 C36 C40 C35 59.6(7) . . . . ? C40 C35 C41 C33 60.8(7) . . . . ? C39 C35 C41 C33 -59.4(7) . . . . ? C11 C33 C41 C35 -178.8(5) . . . . ? C37 C33 C41 C35 56.5(6) . . . . ? C38 C33 C41 C35 -58.2(7) . . . . ? C38 C36 C42 C34 -61.3(6) . . . . ? C40 C36 C42 C34 60.1(6) . . . . ? C39 C34 C42 C36 -59.3(7) . . . . ? C37 C34 C42 C36 59.8(6) . . . . ? C19 C18 C44 C48 122.0(5) . . . . ? C17 C18 C44 C48 -60.1(6) . . . . ? C19 C18 C44 C52 1.7(7) . . . . ? C17 C18 C44 C52 179.6(5) . . . . ? C19 C18 C44 C49 -116.6(5) . . . . ? C17 C18 C44 C49 61.3(6) . . . . ? C53 C45 C48 C44 -58.7(6) . . . . ? C50 C45 C48 C44 61.3(5) . . . . ? C52 C44 C48 C45 -59.4(5) . . . . ? C49 C44 C48 C45 57.1(5) . . . . ? C18 C44 C48 C45 178.1(4) . . . . ? C51 C47 C49 C44 -60.9(6) . . . . ? C53 C47 C49 C44 59.9(5) . . . . ? C48 C44 C49 C47 -57.5(5) . . . . ? C52 C44 C49 C47 58.7(6) . . . . ? C18 C44 C49 C47 179.1(4) . . . . ? C52 C46 C50 C45 59.5(5) . . . . ? C51 C46 C50 C45 -60.3(5) . . . . ? C53 C45 C50 C46 59.9(6) . . . . ? C48 C45 C50 C46 -60.2(5) . . . . ? C53 C47 C51 C46 -59.8(6) . . . . ? C49 C47 C51 C46 60.8(6) . . . . ? C50 C46 C51 C47 60.4(6) . . . . ? C52 C46 C51 C47 -59.9(6) . . . . ? C50 C46 C52 C44 -59.8(6) . . . . ? C51 C46 C52 C44 60.2(6) . . . . ? C48 C44 C52 C46 58.3(5) . . . . ? C49 C44 C52 C46 -59.2(6) . . . . ? C18 C44 C52 C46 -178.1(4) . . . . ? C51 C47 C53 C45 59.7(5) . . . . ? C49 C47 C53 C45 -61.2(5) . . . . ? C48 C45 C53 C47 60.4(6) . . . . ? C50 C45 C53 C47 -59.3(6) . . . . ? C69 N2 C55 C56 60.8(6) . . . . ? C62 N2 C55 C56 178.5(5) . . . . ? U2 N2 C55 C56 -63.6(5) . . . . ? N2 C55 C56 C61 -141.1(5) . . . . ? N2 C55 C56 C57 45.3(8) . . . . ? U2 O4 C57 C56 -4.0(10) . . . . ? U2 O4 C57 C58 176.5(4) . . . . ? C61 C56 C57 O4 -179.6(5) . . . . ? C55 C56 C57 O4 -6.2(8) . . . . ? C61 C56 C57 C58 0.0(8) . . . . ? C55 C56 C57 C58 173.4(5) . . . . ? O4 C57 C58 C59 178.1(5) . . . . ? C56 C57 C58 C59 -1.5(8) . . . . ? O4 C57 C58 C76 -3.2(8) . . . . ? C56 C57 C58 C76 177.3(5) . . . . ? C57 C58 C59 C60 1.3(9) . . . . ? C76 C58 C59 C60 -177.5(6) . . . . ? C58 C59 C60 C61 0.3(10) . . . . ? C58 C59 C60 C86 -179.6(6) . . . . ? C57 C56 C61 C60 1.8(9) . . . . ? C55 C56 C61 C60 -171.9(5) . . . . ? C59 C60 C61 C56 -1.9(9) . . . . ? C86 C60 C61 C56 178.0(6) . . . . ? C55 N2 C62 C63 -170.0(5) . . . . ? C69 N2 C62 C63 -50.8(6) . . . . ? U2 N2 C62 C63 69.5(5) . . . . ? N2 C62 C63 C68 134.7(5) . . . . ? N2 C62 C63 C64 -49.1(7) . . . . ? U2 O5 C64 C63 21.9(10) . . . . ? U2 O5 C64 C65 -158.5(5) . . . . ? C68 C63 C64 O5 176.4(5) . . . . ? C62 C63 C64 O5 0.1(8) . . . . ? C68 C63 C64 C65 -3.2(8) . . . . ? C62 C63 C64 C65 -179.4(5) . . . . ? O5 C64 C65 C66 -175.1(5) . . . . ? C63 C64 C65 C66 4.5(8) . . . . ? O5 C64 C65 C87 8.1(8) . . . . ? C63 C64 C65 C87 -172.3(5) . . . . ? C64 C65 C66 C67 -1.7(9) . . . . ? C87 C65 C66 C67 175.1(6) . . . . ? C65 C66 C67 C68 -2.5(9) . . . . ? C65 C66 C67 C97 177.6(6) . . . . ? C64 C63 C68 C67 -1.3(9) . . . . ? C62 C63 C68 C67 175.0(5) . . . . ? C66 C67 C68 C63 4.0(9) . . . . ? C97 C67 C68 C63 -176.1(6) . . . . ? C55 N2 C69 C70 -80.4(6) . . . . ? C62 N2 C69 C70 166.0(4) . . . . ? U2 N2 C69 C70 45.9(5) . . . . ? N2 C69 C70 C75 120.6(6) . . . . ? N2 C69 C70 C71 -67.6(7) . . . . ? U2 O6 C71 C72 -128.5(4) . . . . ? U2 O6 C71 C70 49.6(7) . . . . ? C75 C70 C71 O6 -172.0(5) . . . . ? C69 C70 C71 O6 16.0(8) . . . . ? C75 C70 C71 C72 6.1(8) . . . . ? C69 C70 C71 C72 -166.0(5) . . . . ? O6 C71 C72 C73 172.6(5) . . . . ? C70 C71 C72 C73 -5.4(8) . . . . ? O6 C71 C72 C98 -10.6(8) . . . . ? C70 C71 C72 C98 171.5(5) . . . . ? C71 C72 C73 C74 0.1(9) . . . . ? C98 C72 C73 C74 -176.8(5) . . . . ? C72 C73 C74 C75 4.2(9) . . . . ? C72 C73 C74 C108 -176.7(6) . . . . ? C71 C70 C75 C74 -1.4(9) . . . . ? C69 C70 C75 C74 170.7(5) . . . . ? C73 C74 C75 C70 -3.5(9) . . . . ? C108 C74 C75 C70 177.5(6) . . . . ? C59 C58 C76 C81 -125.8(5) . . . . ? C57 C58 C76 C81 55.5(7) . . . . ? C59 C58 C76 C80 113.3(5) . . . . ? C57 C58 C76 C80 -65.4(6) . . . . ? C59 C58 C76 C84 -4.2(7) . . . . ? C57 C58 C76 C84 177.1(5) . . . . ? C58 C76 C80 C77 -179.1(4) . . . . ? C81 C76 C80 C77 57.5(6) . . . . ? C84 C76 C80 C77 -58.7(6) . . . . ? C82 C77 C80 C76 61.0(6) . . . . ? C85 C77 C80 C76 -59.0(6) . . . . ? C58 C76 C81 C79 -179.8(4) . . . . ? C80 C76 C81 C79 -58.1(6) . . . . ? C84 C76 C81 C79 57.0(6) . . . . ? C83 C79 C81 C76 -60.2(6) . . . . ? C85 C79 C81 C76 60.1(6) . . . . ? C85 C77 C82 C78 57.5(6) . . . . ? C80 C77 C82 C78 -61.6(6) . . . . ? C83 C78 C82 C77 -56.2(7) . . . . ? C84 C78 C82 C77 60.4(6) . . . . ? C85 C79 C83 C78 -57.1(6) . . . . ? C81 C79 C83 C78 62.0(6) . . . . ? C82 C78 C83 C79 55.9(6) . . . . ? C84 C78 C83 C79 -60.8(6) . . . . ? C58 C76 C84 C78 178.5(5) . . . . ? C81 C76 C84 C78 -57.4(6) . . . . ? C80 C76 C84 C78 59.0(6) . . . . ? C82 C78 C84 C76 -59.9(6) . . . . ? C83 C78 C84 C76 58.8(6) . . . . ? C83 C79 C85 C77 58.3(6) . . . . ? C81 C79 C85 C77 -61.0(6) . . . . ? C82 C77 C85 C79 -58.1(6) . . . . ? C80 C77 C85 C79 60.8(6) . . . . ? C66 C65 C87 C95 1.9(8) . . . . ? C64 C65 C87 C95 178.5(5) . . . . ? C66 C65 C87 C92 -118.3(6) . . . . ? C64 C65 C87 C92 58.3(7) . . . . ? C66 C65 C87 C91 121.0(6) . . . . ? C64 C65 C87 C91 -62.4(7) . . . . ? C96 C88 C91 C87 -58.1(6) . . . . ? C93 C88 C91 C87 62.2(6) . . . . ? C65 C87 C91 C88 177.4(5) . . . . ? C95 C87 C91 C88 -60.2(6) . . . . ? C92 C87 C91 C88 56.2(6) . . . . ? C96 C90 C92 C87 59.6(6) . . . . ? C94 C90 C92 C87 -60.1(6) . . . . ? C65 C87 C92 C90 -179.2(4) . . . . ? C95 C87 C92 C90 58.2(6) . . . . ? C91 C87 C92 C90 -57.2(6) . . . . ? C95 C89 C93 C88 59.7(6) . . . . ? C94 C89 C93 C88 -61.0(6) . . . . ? C91 C88 C93 C89 -60.9(6) . . . . ? C96 C88 C93 C89 60.0(6) . . . . ? C95 C89 C94 C90 -59.1(6) . . . . ? C93 C89 C94 C90 61.1(6) . . . . ? C96 C90 C94 C89 -60.2(6) . . . . ? C92 C90 C94 C89 59.4(6) . . . . ? C93 C89 C95 C87 -60.6(6) . . . . ? C94 C89 C95 C87 59.5(7) . . . . ? C65 C87 C95 C89 -179.0(5) . . . . ? C92 C87 C95 C89 -57.8(6) . . . . ? C91 C87 C95 C89 59.3(6) . . . . ? C92 C90 C96 C88 -60.0(6) . . . . ? C94 C90 C96 C88 59.7(6) . . . . ? C91 C88 C96 C90 60.1(6) . . . . ? C93 C88 C96 C90 -59.7(6) . . . . ? C73 C72 C98 C103 -7.9(7) . . . . ? C71 C72 C98 C103 175.5(5) . . . . ? C73 C72 C98 C106 111.9(6) . . . . ? C71 C72 C98 C106 -64.7(7) . . . . ? C73 C72 C98 C102 -128.0(6) . . . . ? C71 C72 C98 C102 55.4(7) . . . . ? C104 C99 C102 C98 59.4(6) . . . . ? C107 C99 C102 C98 -61.5(6) . . . . ? C103 C98 C102 C99 58.2(6) . . . . ? C72 C98 C102 C99 -179.3(4) . . . . ? C106 C98 C102 C99 -58.0(6) . . . . ? C72 C98 C103 C101 -179.7(5) . . . . ? C106 C98 C103 C101 59.2(6) . . . . ? C102 C98 C103 C101 -57.1(6) . . . . ? C107 C101 C103 C98 59.4(6) . . . . ? C105 C101 C103 C98 -60.2(6) . . . . ? C107 C99 C104 C100 60.0(6) . . . . ? C102 C99 C104 C100 -59.9(6) . . . . ? C106 C100 C104 C99 60.9(6) . . . . ? C105 C100 C104 C99 -60.1(6) . . . . ? C107 C101 C105 C100 -60.9(6) . . . . ? C103 C101 C105 C100 58.8(6) . . . . ? C104 C100 C105 C101 60.5(6) . . . . ? C106 C100 C105 C101 -60.2(7) . . . . ? C104 C100 C106 C98 -60.2(6) . . . . ? C105 C100 C106 C98 59.9(6) . . . . ? C103 C98 C106 C100 -57.9(6) . . . . ? C72 C98 C106 C100 -179.8(5) . . . . ? C102 C98 C106 C100 57.9(6) . . . . ? C105 C101 C107 C99 59.3(6) . . . . ? C103 C101 C107 C99 -59.5(6) . . . . ? C104 C99 C107 C101 -59.2(6) . . . . ? C102 C99 C107 C101 60.9(6) . . . . ? O7 U3 U4 O11 -163.93(14) . . . . ? O9 U3 U4 O11 73.6(2) . . . . ? O8 U3 U4 O11 -4.97(13) . . . . ? N3 U3 U4 O11 -75.78(14) . . . . ? S5 U3 U4 O11 120.57(10) . . . . ? S7 U3 U4 O11 -135.45(11) . . . . ? S8 U3 U4 O11 -73.43(11) . . . . ? S6 U3 U4 O11 72.63(11) . . . . ? O7 U3 U4 O10 37.97(14) . . . . ? O9 U3 U4 O10 -84.5(2) . . . . ? O8 U3 U4 O10 -163.08(13) . . . . ? N3 U3 U4 O10 126.12(14) . . . . ? S5 U3 U4 O10 -37.54(10) . . . . ? S7 U3 U4 O10 66.45(11) . . . . ? S8 U3 U4 O10 128.47(11) . . . . ? S6 U3 U4 O10 -85.47(11) . . . . ? O7 U3 U4 O12 -73.22(18) . . . . ? O9 U3 U4 O12 164.3(2) . . . . ? O8 U3 U4 O12 85.74(18) . . . . ? N3 U3 U4 O12 14.93(18) . . . . ? S5 U3 U4 O12 -148.73(16) . . . . ? S7 U3 U4 O12 -44.74(16) . . . . ? S8 U3 U4 O12 17.28(16) . . . . ? S6 U3 U4 O12 163.34(16) . . . . ? O7 U3 U4 N4 120.24(17) . . . . ? O9 U3 U4 N4 -2.2(2) . . . . ? O8 U3 U4 N4 -80.80(16) . . . . ? N3 U3 U4 N4 -151.61(17) . . . . ? S5 U3 U4 N4 44.74(14) . . . . ? S7 U3 U4 N4 148.73(14) . . . . ? S8 U3 U4 N4 -149.26(14) . . . . ? S6 U3 U4 N4 -3.20(14) . . . . ? O7 U3 U4 S6 123.44(11) . . . . ? O9 U3 U4 S6 1.0(2) . . . . ? O8 U3 U4 S6 -77.60(10) . . . . ? N3 U3 U4 S6 -148.41(11) . . . . ? S5 U3 U4 S6 47.93(5) . . . . ? S7 U3 U4 S6 151.92(6) . . . . ? S8 U3 U4 S6 -146.06(6) . . . . ? O7 U3 U4 S8 -90.50(11) . . . . ? O9 U3 U4 S8 147.0(2) . . . . ? O8 U3 U4 S8 68.46(10) . . . . ? N3 U3 U4 S8 -2.35(11) . . . . ? S5 U3 U4 S8 -166.01(6) . . . . ? S7 U3 U4 S8 -62.02(6) . . . . ? S6 U3 U4 S8 146.06(6) . . . . ? O7 U3 U4 S7 -28.48(11) . . . . ? O9 U3 U4 S7 -150.9(2) . . . . ? O8 U3 U4 S7 130.48(10) . . . . ? N3 U3 U4 S7 59.67(12) . . . . ? S5 U3 U4 S7 -103.99(6) . . . . ? S8 U3 U4 S7 62.02(6) . . . . ? S6 U3 U4 S7 -151.92(6) . . . . ? O7 U3 S5 S6 -166.15(11) . . . . ? O9 U3 S5 S6 112.52(10) . . . . ? O8 U3 S5 S6 27.51(14) . . . . ? N3 U3 S5 S6 -177.6(3) . . . . ? S7 U3 S5 S6 -91.22(7) . . . . ? S8 U3 S5 S6 -57.93(7) . . . . ? U4 U3 S5 S6 -47.84(5) . . . . ? U3 S5 S6 U4 85.31(5) . . . . ? O11 U4 S6 S5 -171.10(12) . . . . ? O10 U4 S6 S5 40.16(12) . . . . ? O12 U4 S6 S5 161.2(4) . . . . ? N4 U4 S6 S5 114.42(11) . . . . ? S8 U4 S6 S5 -87.10(7) . . . . ? S7 U4 S6 S5 -43.76(7) . . . . ? U3 U4 S6 S5 -63.41(6) . . . . ? O11 U4 S6 U3 -107.69(10) . . . . ? O10 U4 S6 U3 103.57(10) . . . . ? O12 U4 S6 U3 -135.4(4) . . . . ? N4 U4 S6 U3 177.83(10) . . . . ? S8 U4 S6 U3 -23.69(4) . . . . ? S7 U4 S6 U3 19.65(4) . . . . ? O7 U3 S6 S5 18.29(15) . . . . ? O9 U3 S6 S5 -77.26(12) . . . . ? O8 U3 S6 S5 -156.99(11) . . . . ? N3 U3 S6 S5 178.4(2) . . . . ? S7 U3 S6 S5 82.95(7) . . . . ? S8 U3 S6 S5 125.23(7) . . . . ? U4 U3 S6 S5 102.26(7) . . . . ? O7 U3 S6 U4 -83.98(13) . . . . ? O9 U3 S6 U4 -179.52(10) . . . . ? O8 U3 S6 U4 100.74(10) . . . . ? N3 U3 S6 U4 76.1(2) . . . . ? S5 U3 S6 U4 -102.26(7) . . . . ? S7 U3 S6 U4 -19.31(4) . . . . ? S8 U3 S6 U4 22.97(4) . . . . ? O11 U4 S7 S8 -7.51(14) . . . . ? O10 U4 S7 S8 175.48(12) . . . . ? O12 U4 S7 S8 86.42(11) . . . . ? N4 U4 S7 S8 -176.4(3) . . . . ? S6 U4 S7 S8 -87.44(7) . . . . ? U3 U4 S7 S8 -67.66(6) . . . . ? O11 U4 S7 U3 60.15(13) . . . . ? O10 U4 S7 U3 -116.86(11) . . . . ? O12 U4 S7 U3 154.08(10) . . . . ? N4 U4 S7 U3 -108.7(3) . . . . ? S6 U4 S7 U3 -19.78(4) . . . . ? S8 U4 S7 U3 67.66(6) . . . . ? O7 U3 S7 S8 -140.65(12) . . . . ? O9 U3 S7 S8 -147.5(2) . . . . ? O8 U3 S7 S8 5.77(12) . . . . ? N3 U3 S7 S8 -68.98(10) . . . . ? S5 U3 S7 S8 128.44(7) . . . . ? S6 U3 S7 S8 84.92(6) . . . . ? U4 U3 S7 S8 66.03(5) . . . . ? O7 U3 S7 U4 153.32(11) . . . . ? O9 U3 S7 U4 146.5(2) . . . . ? O8 U3 S7 U4 -60.26(11) . . . . ? N3 U3 S7 U4 -135.01(9) . . . . ? S5 U3 S7 U4 62.41(4) . . . . ? S8 U3 S7 U4 -66.03(5) . . . . ? S6 U3 S7 U4 18.89(4) . . . . ? U3 S7 S8 U4 -98.94(4) . . . . ? U4 S7 S8 U3 98.94(4) . . . . ? O11 U4 S8 S7 173.95(11) . . . . ? O10 U4 S8 S7 -5.66(15) . . . . ? O12 U4 S8 S7 -102.79(11) . . . . ? N4 U4 S8 S7 176.4(3) . . . . ? S6 U4 S8 S7 90.53(6) . . . . ? U3 U4 S8 S7 66.83(6) . . . . ? O11 U4 S8 U3 107.11(10) . . . . ? O10 U4 S8 U3 -72.49(13) . . . . ? O12 U4 S8 U3 -169.62(9) . . . . ? N4 U4 S8 U3 109.5(3) . . . . ? S6 U4 S8 U3 23.69(4) . . . . ? S7 U4 S8 U3 -66.83(6) . . . . ? O7 U3 S8 S7 40.01(12) . . . . ? O9 U3 S8 S7 149.0(2) . . . . ? O8 U3 S8 S7 -174.82(11) . . . . ? N3 U3 S8 S7 110.80(10) . . . . ? S5 U3 S8 S7 -54.08(7) . . . . ? S6 U3 S8 S7 -89.95(6) . . . . ? U4 U3 S8 S7 -67.28(6) . . . . ? O7 U3 S8 U4 107.29(10) . . . . ? O9 U3 S8 U4 -143.7(2) . . . . ? O8 U3 S8 U4 -107.54(10) . . . . ? N3 U3 S8 U4 178.07(9) . . . . ? S5 U3 S8 U4 13.20(5) . . . . ? S7 U3 S8 U4 67.28(6) . . . . ? S6 U3 S8 U4 -22.68(4) . . . . ? O9 U3 O7 C111 -68.7(6) . . . . ? O8 U3 O7 C111 -5.7(7) . . . . ? N3 U3 O7 C111 11.7(6) . . . . ? S5 U3 O7 C111 -164.8(6) . . . . ? S7 U3 O7 C111 114.1(6) . . . . ? S8 U3 O7 C111 87.6(6) . . . . ? S6 U3 O7 C111 -177.2(5) . . . . ? U4 U3 O7 C111 134.3(6) . . . . ? O7 U3 O8 C118 31.5(8) . . . . ? O9 U3 O8 C118 94.2(7) . . . . ? N3 U3 O8 C118 14.0(6) . . . . ? S5 U3 O8 C118 -173.6(6) . . . . ? S7 U3 O8 C118 -75.3(7) . . . . ? S8 U3 O8 C118 -71.3(6) . . . . ? S6 U3 O8 C118 -155.0(7) . . . . ? U4 U3 O8 C118 -112.7(6) . . . . ? O7 U3 O9 C125 127.0(4) . . . . ? O8 U3 O9 C125 -22.9(4) . . . . ? N3 U3 O9 C125 51.2(4) . . . . ? S5 U3 O9 C125 -145.3(4) . . . . ? S7 U3 O9 C125 133.7(3) . . . . ? S8 U3 O9 C125 12.5(5) . . . . ? S6 U3 O9 C125 -103.1(4) . . . . ? U4 U3 O9 C125 -103.8(4) . . . . ? O11 U4 O10 C165 13.9(8) . . . . ? O12 U4 O10 C165 -66.0(7) . . . . ? N4 U4 O10 C165 12.3(7) . . . . ? S6 U4 O10 C165 101.9(7) . . . . ? S8 U4 O10 C165 -166.9(6) . . . . ? S7 U4 O10 C165 -170.8(7) . . . . ? U3 U4 O10 C165 148.0(7) . . . . ? O10 U4 O11 C172 -19.7(7) . . . . ? O12 U4 O11 C172 61.8(6) . . . . ? N4 U4 O11 C172 -18.2(6) . . . . ? S6 U4 O11 C172 -111.6(6) . . . . ? S8 U4 O11 C172 160.9(6) . . . . ? S7 U4 O11 C172 166.1(5) . . . . ? U3 U4 O11 C172 -155.3(6) . . . . ? O11 U4 O12 C179 -130.6(4) . . . . ? O10 U4 O12 C179 18.8(4) . . . . ? N4 U4 O12 C179 -55.0(4) . . . . ? S6 U4 O12 C179 -102.9(5) . . . . ? S8 U4 O12 C179 146.7(4) . . . . ? S7 U4 O12 C179 102.9(4) . . . . ? U3 U4 O12 C179 134.2(3) . . . . ? O7 U3 N3 C116 151.5(3) . . . . ? O9 U3 N3 C116 -124.2(3) . . . . ? O8 U3 N3 C116 -38.5(3) . . . . ? S5 U3 N3 C116 163.4(3) . . . . ? S7 U3 N3 C116 79.5(3) . . . . ? S8 U3 N3 C116 40.4(3) . . . . ? S6 U3 N3 C116 -12.9(5) . . . . ? U4 U3 N3 C116 42.0(3) . . . . ? O7 U3 N3 C123 -84.0(3) . . . . ? O9 U3 N3 C123 0.2(3) . . . . ? O8 U3 N3 C123 86.0(3) . . . . ? S5 U3 N3 C123 -72.1(5) . . . . ? S7 U3 N3 C123 -156.0(3) . . . . ? S8 U3 N3 C123 164.8(3) . . . . ? S6 U3 N3 C123 111.6(3) . . . . ? U4 U3 N3 C123 166.5(2) . . . . ? O7 U3 N3 C109 35.5(3) . . . . ? O9 U3 N3 C109 119.8(3) . . . . ? O8 U3 N3 C109 -154.5(3) . . . . ? S5 U3 N3 C109 47.4(5) . . . . ? S7 U3 N3 C109 -36.5(3) . . . . ? S8 U3 N3 C109 -75.6(3) . . . . ? S6 U3 N3 C109 -128.9(3) . . . . ? U4 U3 N3 C109 -74.0(3) . . . . ? O11 U4 N4 C177 88.2(3) . . . . ? O10 U4 N4 C177 -92.6(3) . . . . ? O12 U4 N4 C177 1.2(3) . . . . ? S6 U4 N4 C177 170.7(3) . . . . ? S8 U4 N4 C177 85.7(4) . . . . ? S7 U4 N4 C177 -101.0(4) . . . . ? U3 U4 N4 C177 173.0(2) . . . . ? O11 U4 N4 C163 -147.2(3) . . . . ? O10 U4 N4 C163 31.9(3) . . . . ? O12 U4 N4 C163 125.7(3) . . . . ? S6 U4 N4 C163 -64.8(3) . . . . ? S8 U4 N4 C163 -149.7(3) . . . . ? S7 U4 N4 C163 23.5(5) . . . . ? U3 U4 N4 C163 -62.5(4) . . . . ? O11 U4 N4 C170 -33.7(3) . . . . ? O10 U4 N4 C170 145.5(3) . . . . ? O12 U4 N4 C170 -120.7(3) . . . . ? S6 U4 N4 C170 48.8(3) . . . . ? S8 U4 N4 C170 -36.2(5) . . . . ? S7 U4 N4 C170 137.1(3) . . . . ? U3 U4 N4 C170 51.1(4) . . . . ? C116 N3 C109 C110 167.0(4) . . . . ? C123 N3 C109 C110 49.0(6) . . . . ? U3 N3 C109 C110 -72.4(5) . . . . ? N3 C109 C110 C115 -121.2(5) . . . . ? N3 C109 C110 C111 58.4(7) . . . . ? U3 O7 C111 C110 -30.7(9) . . . . ? U3 O7 C111 C112 147.5(5) . . . . ? C115 C110 C111 O7 175.6(4) . . . . ? C109 C110 C111 O7 -4.1(7) . . . . ? C115 C110 C111 C112 -2.6(8) . . . . ? C109 C110 C111 C112 177.8(5) . . . . ? O7 C111 C112 C113 -176.2(5) . . . . ? C110 C111 C112 C113 1.9(7) . . . . ? O7 C111 C112 C130 -0.2(8) . . . . ? C110 C111 C112 C130 177.9(5) . . . . ? C111 C112 C113 C114 0.2(8) . . . . ? C130 C112 C113 C114 -175.8(5) . . . . ? C112 C113 C114 C115 -1.6(8) . . . . ? C112 C113 C114 C140 176.4(5) . . . . ? C111 C110 C115 C114 1.1(8) . . . . ? C109 C110 C115 C114 -179.3(5) . . . . ? C113 C114 C115 C110 1.0(8) . . . . ? C140 C114 C115 C110 -177.1(5) . . . . ? C123 N3 C116 C117 -62.9(6) . . . . ? C109 N3 C116 C117 179.6(5) . . . . ? U3 N3 C116 C117 62.7(5) . . . . ? N3 C116 C117 C122 137.1(5) . . . . ? N3 C116 C117 C118 -45.9(7) . . . . ? U3 O8 C118 C117 -0.2(9) . . . . ? U3 O8 C118 C119 -178.4(4) . . . . ? C122 C117 C118 O8 -174.9(4) . . . . ? C116 C117 C118 O8 8.1(7) . . . . ? C122 C117 C118 C119 3.5(8) . . . . ? C116 C117 C118 C119 -173.6(5) . . . . ? O8 C118 C119 C120 176.8(5) . . . . ? C117 C118 C119 C120 -1.4(7) . . . . ? O8 C118 C119 C141 -1.8(8) . . . . ? C117 C118 C119 C141 -180.0(5) . . . . ? C118 C119 C120 C121 -1.6(8) . . . . ? C141 C119 C120 C121 177.0(5) . . . . ? C119 C120 C121 C122 2.4(8) . . . . ? C119 C120 C121 C151 -176.5(5) . . . . ? C118 C117 C122 C121 -2.7(8) . . . . ? C116 C117 C122 C121 174.5(5) . . . . ? C120 C121 C122 C117 -0.1(8) . . . . ? C151 C121 C122 C117 178.8(5) . . . . ? C116 N3 C123 C124 79.2(6) . . . . ? C109 N3 C123 C124 -165.4(4) . . . . ? U3 N3 C123 C124 -47.0(5) . . . . ? N3 C123 C124 C129 -122.6(5) . . . . ? N3 C123 C124 C125 67.2(6) . . . . ? U3 O9 C125 C124 -51.6(6) . . . . ? U3 O9 C125 C126 129.1(4) . . . . ? C129 C124 C125 O9 173.3(4) . . . . ? C123 C124 C125 O9 -16.5(6) . . . . ? C129 C124 C125 C126 -7.5(7) . . . . ? C123 C124 C125 C126 162.8(4) . . . . ? O9 C125 C126 C127 -173.5(4) . . . . ? C124 C125 C126 C127 7.3(7) . . . . ? O9 C125 C126 C152 12.8(7) . . . . ? C124 C125 C126 C152 -166.4(4) . . . . ? C125 C126 C127 C128 -1.3(7) . . . . ? C152 C126 C127 C128 172.4(5) . . . . ? C126 C127 C128 C129 -4.4(8) . . . . ? C126 C127 C128 C162 178.1(5) . . . . ? C125 C124 C129 C128 1.3(7) . . . . ? C123 C124 C129 C128 -168.9(5) . . . . ? C127 C128 C129 C124 4.4(8) . . . . ? C162 C128 C129 C124 -178.1(5) . . . . ? C113 C112 C130 C138 -12.5(7) . . . . ? C111 C112 C130 C138 171.8(5) . . . . ? C113 C112 C130 C134 106.9(5) . . . . ? C111 C112 C130 C134 -68.8(6) . . . . ? C113 C112 C130 C135 -132.4(5) . . . . ? C111 C112 C130 C135 51.9(6) . . . . ? C139 C131 C134 C130 -60.4(5) . . . . ? C136 C131 C134 C130 59.4(6) . . . . ? C112 C130 C134 C131 -179.4(4) . . . . ? C138 C130 C134 C131 -56.9(6) . . . . ? C135 C130 C134 C131 57.5(5) . . . . ? C137 C133 C135 C130 -61.4(6) . . . . ? C139 C133 C135 C130 57.6(5) . . . . ? C112 C130 C135 C133 -177.5(4) . . . . ? C138 C130 C135 C133 59.0(5) . . . . ? C134 C130 C135 C133 -56.1(5) . . . . ? C137 C132 C136 C131 -61.4(6) . . . . ? C138 C132 C136 C131 60.8(6) . . . . ? C134 C131 C136 C132 -60.6(6) . . . . ? C139 C131 C136 C132 59.6(6) . . . . ? C136 C132 C137 C133 62.1(6) . . . . ? C138 C132 C137 C133 -58.5(5) . . . . ? C135 C133 C137 C132 59.1(6) . . . . ? C139 C133 C137 C132 -61.0(6) . . . . ? C137 C132 C138 C130 59.7(6) . . . . ? C136 C132 C138 C130 -61.7(6) . . . . ? C112 C130 C138 C132 179.2(4) . . . . ? C134 C130 C138 C132 58.5(6) . . . . ? C135 C130 C138 C132 -57.4(5) . . . . ? C134 C131 C139 C133 60.5(5) . . . . ? C136 C131 C139 C133 -60.3(6) . . . . ? C137 C133 C139 C131 60.8(6) . . . . ? C135 C133 C139 C131 -59.1(6) . . . . ? C120 C119 C141 C146 -106.3(5) . . . . ? C118 C119 C141 C146 72.2(6) . . . . ? C120 C119 C141 C145 132.5(5) . . . . ? C118 C119 C141 C145 -49.0(6) . . . . ? C120 C119 C141 C149 12.1(7) . . . . ? C118 C119 C141 C149 -169.4(5) . . . . ? C147 C142 C145 C141 62.3(6) . . . . ? C150 C142 C145 C141 -58.9(5) . . . . ? C146 C141 C145 C142 57.3(5) . . . . ? C119 C141 C145 C142 178.2(4) . . . . ? C149 C141 C145 C142 -59.0(5) . . . . ? C119 C141 C146 C144 178.9(4) . . . . ? C145 C141 C146 C144 -57.4(5) . . . . ? C149 C141 C146 C144 58.3(6) . . . . ? C150 C144 C146 C141 60.2(5) . . . . ? C148 C144 C146 C141 -60.0(6) . . . . ? C149 C143 C147 C142 59.4(6) . . . . ? C148 C143 C147 C142 -59.9(5) . . . . ? C150 C142 C147 C143 59.9(6) . . . . ? C145 C142 C147 C143 -60.5(6) . . . . ? C150 C144 C148 C143 -59.0(6) . . . . ? C146 C144 C148 C143 61.0(6) . . . . ? C147 C143 C148 C144 60.0(6) . . . . ? C149 C143 C148 C144 -61.2(6) . . . . ? C147 C143 C149 C141 -59.0(6) . . . . ? C148 C143 C149 C141 61.9(6) . . . . ? C146 C141 C149 C143 -60.4(6) . . . . ? C119 C141 C149 C143 -179.3(4) . . . . ? C145 C141 C149 C143 56.7(5) . . . . ? C148 C144 C150 C142 58.8(6) . . . . ? C146 C144 C150 C142 -61.3(5) . . . . ? C147 C142 C150 C144 -59.7(6) . . . . ? C145 C142 C150 C144 60.5(5) . . . . ? C125 C126 C152 C157 176.7(4) . . . . ? C127 C126 C152 C157 3.4(6) . . . . ? C125 C126 C152 C160 57.7(6) . . . . ? C127 C126 C152 C160 -115.6(5) . . . . ? C125 C126 C152 C156 -63.1(6) . . . . ? C127 C126 C152 C156 123.6(5) . . . . ? C161 C153 C156 C152 60.9(5) . . . . ? C158 C153 C156 C152 -59.4(6) . . . . ? C126 C152 C156 C153 177.9(4) . . . . ? C157 C152 C156 C153 -58.7(5) . . . . ? C160 C152 C156 C153 56.9(5) . . . . ? C161 C155 C157 C152 -60.9(5) . . . . ? C159 C155 C157 C152 59.9(6) . . . . ? C126 C152 C157 C155 -178.1(4) . . . . ? C160 C152 C157 C155 -58.3(6) . . . . ? C156 C152 C157 C155 58.2(5) . . . . ? C159 C154 C158 C153 60.3(6) . . . . ? C160 C154 C158 C153 -60.1(5) . . . . ? C156 C153 C158 C154 60.2(6) . . . . ? C161 C153 C158 C154 -60.3(6) . . . . ? C158 C154 C159 C155 -60.4(6) . . . . ? C160 C154 C159 C155 60.7(6) . . . . ? C161 C155 C159 C154 61.2(6) . . . . ? C157 C155 C159 C154 -59.9(6) . . . . ? C158 C154 C160 C152 59.1(5) . . . . ? C159 C154 C160 C152 -61.7(6) . . . . ? C126 C152 C160 C154 -179.2(4) . . . . ? C157 C152 C160 C154 59.1(6) . . . . ? C156 C152 C160 C154 -56.0(6) . . . . ? C157 C155 C161 C153 59.6(6) . . . . ? C159 C155 C161 C153 -61.4(6) . . . . ? C156 C153 C161 C155 -59.7(6) . . . . ? C158 C153 C161 C155 60.8(6) . . . . ? C177 N4 C163 C164 57.7(6) . . . . ? C170 N4 C163 C164 175.6(5) . . . . ? U4 N4 C163 C164 -67.7(5) . . . . ? N4 C163 C164 C169 -126.2(6) . . . . ? N4 C163 C164 C165 57.4(7) . . . . ? U4 O10 C165 C166 152.4(5) . . . . ? U4 O10 C165 C164 -26.9(10) . . . . ? C169 C164 C165 O10 175.3(5) . . . . ? C163 C164 C165 O10 -8.3(8) . . . . ? C169 C164 C165 C166 -4.0(9) . . . . ? C163 C164 C165 C166 172.3(5) . . . . ? O10 C165 C166 C167 -173.3(6) . . . . ? C164 C165 C166 C167 6.0(9) . . . . ? O10 C165 C166 C184 5.4(10) . . . . ? C164 C165 C166 C184 -175.3(6) . . . . ? C165 C166 C167 C168 -4.4(12) . . . . ? C184 C166 C167 C168 176.8(8) . . . . ? C166 C167 C168 C169 0.7(13) . . . . ? C166 C167 C168 C194 178.2(8) . . . . ? C165 C164 C169 C168 0.0(10) . . . . ? C163 C164 C169 C168 -176.4(7) . . . . ? C167 C168 C169 C164 1.6(12) . . . . ? C194 C168 C169 C164 -175.9(8) . . . . ? C177 N4 C170 C171 -54.0(6) . . . . ? C163 N4 C170 C171 -172.8(4) . . . . ? U4 N4 C170 C171 69.7(5) . . . . ? N4 C170 C171 C176 128.9(5) . . . . ? N4 C170 C171 C172 -54.0(7) . . . . ? U4 O11 C172 C173 -139.5(5) . . . . ? U4 O11 C172 C171 39.2(8) . . . . ? C176 C171 C172 O11 176.2(5) . . . . ? C170 C171 C172 O11 -0.9(7) . . . . ? C176 C171 C172 C173 -5.1(8) . . . . ? C170 C171 C172 C173 177.8(5) . . . . ? O11 C172 C173 C174 -175.0(5) . . . . ? C171 C172 C173 C174 6.4(8) . . . . ? O11 C172 C173 C195 8.6(8) . . . . ? C171 C172 C173 C195 -170.1(5) . . . . ? C172 C173 C174 C175 -2.9(9) . . . . ? C195 C173 C174 C175 173.7(5) . . . . ? C173 C174 C175 C176 -2.1(9) . . . . ? C173 C174 C175 C205 179.8(6) . . . . ? C174 C175 C176 C171 3.7(9) . . . . ? C205 C175 C176 C171 -178.3(6) . . . . ? C172 C171 C176 C175 -0.2(9) . . . . ? C170 C171 C176 C175 176.9(5) . . . . ? C163 N4 C177 C178 -78.3(6) . . . . ? C170 N4 C177 C178 167.3(4) . . . . ? U4 N4 C177 C178 45.7(5) . . . . ? N4 C177 C178 C183 121.3(5) . . . . ? N4 C177 C178 C179 -64.2(7) . . . . ? U4 O12 C179 C178 58.7(6) . . . . ? U4 O12 C179 C180 -119.9(5) . . . . ? C183 C178 C179 O12 -174.5(5) . . . . ? C177 C178 C179 O12 11.0(7) . . . . ? C183 C178 C179 C180 4.2(8) . . . . ? C177 C178 C179 C180 -170.4(5) . . . . ? O12 C179 C180 C181 174.2(5) . . . . ? C178 C179 C180 C181 -4.4(7) . . . . ? O12 C179 C180 C206 -9.7(7) . . . . ? C178 C179 C180 C206 171.7(5) . . . . ? C179 C180 C181 C182 1.1(8) . . . . ? C206 C180 C181 C182 -175.0(5) . . . . ? C180 C181 C182 C183 2.3(8) . . . . ? C180 C181 C182 C216 -177.6(5) . . . . ? C179 C178 C183 C182 -0.4(8) . . . . ? C177 C178 C183 C182 174.1(5) . . . . ? C181 C182 C183 C178 -2.7(8) . . . . ? C216 C182 C183 C178 177.2(5) . . . . ? C167 C166 C184 C192 -41.3(8) . . . . ? C165 C166 C184 C192 140.0(6) . . . . ? C167 C166 C184 C188 78.1(8) . . . . ? C165 C166 C184 C188 -100.6(7) . . . . ? C167 C166 C184 C189 -162.1(7) . . . . ? C165 C166 C184 C189 19.2(9) . . . . ? C192 C184 C188 C185 -54.1(8) . . . . ? C166 C184 C188 C185 -175.2(6) . . . . ? C189 C184 C188 C185 60.3(8) . . . . ? C190 C185 C188 C184 54.8(9) . . . . ? C193 C185 C188 C184 -62.1(9) . . . . ? C191 C187 C189 C184 -60.1(8) . . . . ? C193 C187 C189 C184 59.9(8) . . . . ? C192 C184 C189 C187 56.5(8) . . . . ? C188 C184 C189 C187 -58.7(7) . . . . ? C166 C184 C189 C187 179.4(5) . . . . ? C191 C186 C190 C185 -59.5(8) . . . . ? C192 C186 C190 C185 61.6(8) . . . . ? C193 C185 C190 C186 55.7(8) . . . . ? C188 C185 C190 C186 -58.9(9) . . . . ? C193 C187 C191 C186 -59.5(7) . . . . ? C189 C187 C191 C186 59.5(7) . . . . ? C190 C186 C191 C187 60.5(7) . . . . ? C192 C186 C191 C187 -59.3(7) . . . . ? C188 C184 C192 C186 57.9(8) . . . . ? C166 C184 C192 C186 178.7(6) . . . . ? C189 C184 C192 C186 -56.1(8) . . . . ? C190 C186 C192 C184 -61.7(8) . . . . ? C191 C186 C192 C184 59.5(8) . . . . ? C191 C187 C193 C185 58.1(7) . . . . ? C189 C187 C193 C185 -62.0(8) . . . . ? C190 C185 C193 C187 -54.8(8) . . . . ? C188 C185 C193 C187 62.2(8) . . . . ? C172 C173 C195 C203 -179.8(5) . . . . ? C174 C173 C195 C203 3.9(7) . . . . ? C172 C173 C195 C200 61.2(7) . . . . ? C174 C173 C195 C200 -115.2(5) . . . . ? C172 C173 C195 C199 -59.4(6) . . . . ? C174 C173 C195 C199 124.2(5) . . . . ? C201 C196 C199 C195 61.4(5) . . . . ? C204 C196 C199 C195 -58.8(5) . . . . ? C173 C195 C199 C196 179.5(4) . . . . ? C203 C195 C199 C196 -58.4(5) . . . . ? C200 C195 C199 C196 57.7(5) . . . . ? C204 C198 C200 C195 60.5(5) . . . . ? C202 C198 C200 C195 -59.2(6) . . . . ? C173 C195 C200 C198 178.9(4) . . . . ? C203 C195 C200 C198 57.8(5) . . . . ? C199 C195 C200 C198 -58.6(5) . . . . ? C204 C196 C201 C197 59.6(5) . . . . ? C199 C196 C201 C197 -60.6(5) . . . . ? C202 C197 C201 C196 -60.4(5) . . . . ? C203 C197 C201 C196 59.4(5) . . . . ? C201 C197 C202 C198 60.9(6) . . . . ? C203 C197 C202 C198 -59.7(5) . . . . ? C200 C198 C202 C197 59.8(6) . . . . ? C204 C198 C202 C197 -60.5(5) . . . . ? C202 C197 C203 C195 61.4(6) . . . . ? C201 C197 C203 C195 -59.1(6) . . . . ? C173 C195 C203 C197 180.0(4) . . . . ? C200 C195 C203 C197 -59.3(6) . . . . ? C199 C195 C203 C197 57.5(5) . . . . ? C200 C198 C204 C196 -60.4(5) . . . . ? C202 C198 C204 C196 60.5(5) . . . . ? C201 C196 C204 C198 -60.9(6) . . . . ? C199 C196 C204 C198 59.5(5) . . . . ? C181 C180 C206 C210 -126.3(5) . . . . ? C179 C180 C206 C210 57.8(6) . . . . ? C181 C180 C206 C211 -4.8(7) . . . . ? C179 C180 C206 C211 179.3(5) . . . . ? C181 C180 C206 C214 113.5(5) . . . . ? C179 C180 C206 C214 -62.4(6) . . . . ? C211 C206 C210 C207 57.9(6) . . . . ? C180 C206 C210 C207 -178.1(4) . . . . ? C214 C206 C210 C207 -57.4(5) . . . . ? C212 C207 C210 C206 59.5(6) . . . . ? C215 C207 C210 C206 -59.8(6) . . . . ? C210 C206 C211 C209 -57.2(6) . . . . ? C180 C206 C211 C209 178.7(4) . . . . ? C214 C206 C211 C209 59.1(6) . . . . ? C215 C209 C211 C206 60.1(6) . . . . ? C213 C209 C211 C206 -60.9(6) . . . . ? C213 C208 C212 C207 -60.1(6) . . . . ? C214 C208 C212 C207 60.7(6) . . . . ? C210 C207 C212 C208 -59.8(6) . . . . ? C215 C207 C212 C208 59.5(6) . . . . ? C214 C208 C213 C209 -60.3(6) . . . . ? C212 C208 C213 C209 60.4(6) . . . . ? C215 C209 C213 C208 -61.4(6) . . . . ? C211 C209 C213 C208 59.7(6) . . . . ? C213 C208 C214 C206 60.9(6) . . . . ? C212 C208 C214 C206 -59.5(6) . . . . ? C210 C206 C214 C208 57.0(6) . . . . ? C211 C206 C214 C208 -58.8(6) . . . . ? C180 C206 C214 C208 179.6(5) . . . . ? C213 C209 C215 C207 60.8(6) . . . . ? C211 C209 C215 C207 -59.7(6) . . . . ? C210 C207 C215 C209 59.3(6) . . . . ? C212 C207 C215 C209 -59.7(6) . . . . ? C301 O302 C303 C304 179.3(6) . . . . ? O302 C303 C304 O305 -70.5(8) . . . . ? C303 C304 O305 C306 -178.9(6) . . . . ? C401 O402 C403 C414 -172.6(13) . . . . ? C401 O402 C403 C404 165.4(14) . . . . ? C414 C403 C404 O405 79(4) . . . . ? O402 C403 C404 O405 173.6(14) . . . . ? C403 C404 O405 C406 171.8(16) . . . . ? O402 C403 C414 O415 -65(2) . . . . ? C404 C403 C414 O415 29(3) . . . . ? C403 C414 O415 C416 179.9(17) . . . . ? C501 O502 C503 C504 88.4(10) . . . . ? O502 C503 C504 O505 68.9(11) . . . . ? C503 C504 O505 C506 176.8(8) . . . . ? C601 O602 C603 C604 177.9(9) . . . . ? O602 C603 C604 O605 171.4(8) . . . . ? C603 C604 O605 C606 179.3(8) . . . . ? C701 O702 C703 C704 175.4(18) . . . . ? O702 C703 C704 O705 119(2) . . . . ? C703 C704 O705 C706 -163.4(19) . . . . ? C801 O802 C803 C804 167.5(14) . . . . ? O802 C803 C804 O805 -74(2) . . . . ? C803 C804 O805 C806 -171.9(14) . . . . ? _diffrn_measured_fraction_theta_max 0.911 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 2.790 _refine_diff_density_min -1.539 _refine_diff_density_rms 0.143 _iucr_refine_instructions_details ; TITL SF1117 in P-1, FRANKE/MEYER, 2[Bis-mu-S2-{U((Ad_ArO)3N)}2].5 DME CELL 0.71073 20.5440 22.5155 24.1171 88.407 84.055 75.504 ZERR 2.00 0.0003 0.0003 0.0003 0.001 0.001 0.001 LATT 1 SFAC C H N O S U UNIT 472 628 8 44 16 8 TEMP -173.000 ACTA 50 SIZE 0.48 0.46 0.32 SHEL 8.0 0.78 L.S. 24 BLOC 1 BLOC -2 U1 > C75 BLOC -3 U3 > C806 SIMU 0.01 0.02 C301 > C306 SIMU 0.005 0.01 C401 > C416 SIMU 0.005 0.01 C501 > C506 SIMU 0.01 0.02 C601 > C606 SIMU 0.01 0.02 C701 > C706 SIMU 0.01 0.02 C801 > C806 ISOR 0.01 0.02 C801 > C806 ISOR 0.005 0.01 C194 C190 EQIV $1 -x+1, -y+2, -z FREE C804 C806_$1 FREE C806 C804_$1 BOND .5 $H HTAB CONF WPDB -1 LIST 4 FMAP 2 PLAN 20 WGHT 0.041000 3.730400 FVAR 0.02782 0.53068 U1 6 0.742832 0.337477 0.533080 11.00000 0.01314 0.01343 = 0.01175 -0.00111 -0.00266 -0.00212 U2 6 0.747283 0.192267 0.453284 11.00000 0.01653 0.01318 = 0.01399 -0.00113 -0.00108 -0.00210 S1 5 0.641901 0.293798 0.496122 11.00000 0.01952 0.02036 = 0.02182 -0.00389 -0.00121 -0.00588 S2 5 0.678674 0.231167 0.555691 11.00000 0.02713 0.02342 = 0.01830 0.00047 0.00169 -0.00472 S3 5 0.829182 0.273330 0.444633 11.00000 0.02311 0.02051 = 0.02540 -0.00203 0.00342 -0.00544 S4 5 0.842036 0.228793 0.519647 11.00000 0.02131 0.02028 = 0.02697 0.00137 -0.00604 -0.00094 O1 4 0.716012 0.399218 0.466852 11.00000 0.01286 0.01399 = 0.01479 -0.00161 -0.00221 -0.00205 O2 4 0.736954 0.324790 0.619747 11.00000 0.01730 0.01495 = 0.01765 -0.00122 -0.00408 -0.00033 O3 4 0.800227 0.399344 0.549103 11.00000 0.01469 0.02083 = 0.01388 -0.00301 -0.00265 -0.00394 O4 4 0.718327 0.237427 0.378145 11.00000 0.01782 0.01978 = 0.01435 -0.00360 -0.00134 0.00111 O5 4 0.800025 0.110713 0.488527 11.00000 0.02014 0.01303 = 0.02167 0.00269 -0.00279 -0.00063 O6 4 0.687200 0.133037 0.435938 11.00000 0.01935 0.02409 = 0.01771 -0.00103 -0.00425 -0.00551 N1 3 0.649287 0.426589 0.574506 11.00000 0.01308 0.01604 = 0.01188 0.00182 -0.00287 -0.00419 N2 3 0.825714 0.133037 0.374758 11.00000 0.01662 0.01775 = 0.01938 0.00213 -0.00217 -0.00433 C1 1 0.598762 0.451349 0.534319 11.00000 0.01164 0.01376 = 0.02090 -0.00677 -0.00351 0.00235 AFIX 23 H1A 2 0.559860 0.480406 0.554555 11.00000 -1.20000 H1B 2 0.582056 0.416927 0.521639 11.00000 -1.20000 AFIX 0 C2 1 0.622428 0.483683 0.483396 11.00000 0.01496 0.02126 = 0.01152 -0.00352 -0.00599 -0.00845 C3 1 0.681324 0.455237 0.449900 11.00000 0.01450 0.01174 = 0.01512 0.00257 -0.00939 -0.00345 C4 1 0.703715 0.484906 0.401772 11.00000 0.01287 0.01206 = 0.01506 -0.00203 -0.00578 -0.00194 C5 1 0.661558 0.541163 0.388514 11.00000 0.01877 0.02436 = 0.01865 0.00417 -0.00249 -0.00900 AFIX 43 H5 2 0.674096 0.561264 0.355457 11.00000 -1.20000 AFIX 0 C6 1 0.601998 0.569917 0.420743 11.00000 0.01614 0.01974 = 0.03077 -0.00085 -0.00860 -0.00445 C7 1 0.583807 0.540488 0.469040 11.00000 0.01123 0.01802 = 0.01918 -0.00794 -0.00453 0.00010 AFIX 43 H7 2 0.544435 0.559575 0.492448 11.00000 -1.20000 AFIX 0 C8 1 0.609802 0.401292 0.621602 11.00000 0.01317 0.01657 = 0.01739 -0.00379 0.00136 -0.00372 AFIX 23 H8A 2 0.567287 0.432758 0.631726 11.00000 -1.20000 H8B 2 0.597266 0.365310 0.607295 11.00000 -1.20000 AFIX 0 C9 1 0.643189 0.382085 0.673977 11.00000 0.01791 0.02501 = 0.01488 -0.00002 -0.00245 -0.01064 C10 1 0.705039 0.339649 0.671992 11.00000 0.02237 0.02376 = 0.01022 0.00010 -0.00161 -0.01480 C11 1 0.733309 0.313964 0.721264 11.00000 0.01957 0.02708 = 0.01594 0.00046 -0.00213 -0.01331 C12 1 0.696686 0.339195 0.770637 11.00000 0.02921 0.05223 = 0.01232 0.00447 -0.00563 -0.01643 AFIX 43 H12 2 0.714236 0.324204 0.804669 11.00000 -1.20000 AFIX 0 C13 1 0.636392 0.384657 0.773896 11.00000 0.02311 0.04801 = 0.01565 -0.00577 0.00147 -0.00974 C14 1 0.609293 0.405112 0.725027 11.00000 0.01538 0.03654 = 0.01807 -0.00484 0.00170 -0.00559 AFIX 43 H14 2 0.567357 0.435021 0.726006 11.00000 -1.20000 AFIX 0 C15 1 0.676496 0.477261 0.592862 11.00000 0.01181 0.01720 = 0.01700 -0.00726 -0.00232 -0.00362 AFIX 23 H15A 2 0.640103 0.504615 0.617144 11.00000 -1.20000 H15B 2 0.685899 0.501328 0.559344 11.00000 -1.20000 AFIX 0 C16 1 0.739425 0.462027 0.623631 11.00000 0.01782 0.01969 = 0.01743 -0.00274 -0.00103 -0.00913 C17 1 0.802109 0.428948 0.597731 11.00000 0.02502 0.01513 = 0.01252 -0.00095 -0.00642 -0.00876 C18 1 0.862756 0.427069 0.620161 11.00000 0.01506 0.01987 = 0.01705 0.00698 -0.00349 -0.00371 C19 1 0.857042 0.453251 0.672554 11.00000 0.01610 0.02191 = 0.01713 -0.00020 -0.01043 -0.00358 AFIX 43 H19 2 0.897296 0.451383 0.689424 11.00000 -1.20000 AFIX 0 C20 1 0.795980 0.481868 0.701472 11.00000 0.02196 0.01946 = 0.01669 -0.00326 -0.00341 -0.00727 C21 1 0.737143 0.487128 0.675706 11.00000 0.01876 0.02003 = 0.01460 -0.00293 -0.00132 -0.00546 AFIX 43 H21 2 0.694891 0.508237 0.694152 11.00000 -1.20000 AFIX 0 C22 1 0.771596 0.459219 0.367265 11.00000 0.01721 0.01971 = 0.01566 0.00042 -0.00043 -0.00662 C23 1 0.899427 0.431989 0.369782 11.00000 0.01546 0.02357 = 0.01799 0.00656 -0.00535 -0.00434 AFIX 13 H23 2 0.936391 0.430604 0.394069 11.00000 -1.20000 AFIX 0 C24 1 0.849662 0.476287 0.282784 11.00000 0.02013 0.02539 = 0.01369 0.00475 0.00101 -0.00619 AFIX 13 H24 2 0.854140 0.503939 0.250203 11.00000 -1.20000 AFIX 0 C25 1 0.847727 0.369125 0.311677 11.00000 0.02164 0.01908 = 0.01841 -0.00528 0.00528 -0.00257 AFIX 13 H25 2 0.851136 0.326819 0.298021 11.00000 -1.20000 AFIX 0 C26 1 0.829847 0.456473 0.403918 11.00000 0.01924 0.01631 = 0.01407 0.00173 -0.00413 -0.00388 AFIX 23 H26A 2 0.825526 0.429246 0.436307 11.00000 -1.20000 H26B 2 0.826842 0.497988 0.418160 11.00000 -1.20000 AFIX 0 C27 1 0.777709 0.394573 0.344205 11.00000 0.01776 0.01807 = 0.01494 -0.00272 -0.00382 -0.00276 AFIX 23 H27A 2 0.741934 0.396462 0.319208 11.00000 -1.20000 H27B 2 0.771039 0.366567 0.375462 11.00000 -1.20000 AFIX 0 C28 1 0.906210 0.474985 0.320052 11.00000 0.01790 0.02446 = 0.01997 0.00436 -0.00171 -0.00592 AFIX 23 H28A 2 0.902832 0.516852 0.333614 11.00000 -1.20000 H28B 2 0.950805 0.460215 0.298427 11.00000 -1.20000 AFIX 0 C29 1 0.855439 0.411785 0.261856 11.00000 0.02238 0.02968 = 0.01572 -0.00358 0.00180 -0.00285 AFIX 23 H29A 2 0.899930 0.396207 0.240291 11.00000 -1.20000 H29B 2 0.819821 0.412655 0.236941 11.00000 -1.20000 AFIX 0 C30 1 0.781494 0.501021 0.316604 11.00000 0.01411 0.02054 = 0.01595 0.00493 -0.00400 -0.00202 AFIX 23 H30A 2 0.744761 0.503737 0.292402 11.00000 -1.20000 H30B 2 0.778777 0.542859 0.329902 11.00000 -1.20000 AFIX 0 C31 1 0.904415 0.367794 0.348674 11.00000 0.01580 0.01990 = 0.01900 0.00339 0.00479 0.00088 AFIX 23 H31A 2 0.900826 0.339935 0.380706 11.00000 -1.20000 H31B 2 0.948819 0.351997 0.327044 11.00000 -1.20000 AFIX 0 C32 1 0.560632 0.630813 0.403351 11.00000 0.02085 0.01552 = 0.04991 0.00440 -0.00406 0.00694 AFIX 137 H32A 2 0.544369 0.626764 0.367193 11.00000 -1.50000 H32B 2 0.588463 0.660540 0.400214 11.00000 -1.50000 H32C 2 0.521959 0.645039 0.431250 11.00000 -1.50000 AFIX 0 C33 1 0.798058 0.264450 0.721877 11.00000 0.02600 0.02319 = 0.01841 0.00670 -0.00695 -0.01146 C34 1 0.871424 0.163894 0.678960 11.00000 0.03634 0.01790 = 0.03434 0.00022 -0.01830 -0.00581 AFIX 13 H34 2 0.873265 0.131384 0.651007 11.00000 -1.20000 AFIX 0 C35 1 0.875013 0.185782 0.779093 11.00000 0.03823 0.04071 = 0.02594 0.01855 -0.01906 -0.01361 AFIX 13 H35 2 0.879425 0.167481 0.817197 11.00000 -1.20000 AFIX 0 C36 1 0.925739 0.243862 0.704897 11.00000 0.02773 0.02611 = 0.02655 0.00542 -0.00843 -0.00713 AFIX 13 H36 2 0.963878 0.263494 0.694328 11.00000 -1.20000 AFIX 0 C37 1 0.802404 0.212109 0.680006 11.00000 0.03007 0.02691 = 0.03404 0.00031 -0.01570 -0.00969 AFIX 23 H37A 2 0.796525 0.229677 0.642226 11.00000 -1.20000 H37B 2 0.765419 0.191791 0.690717 11.00000 -1.20000 AFIX 0 C38 1 0.859154 0.292535 0.705192 11.00000 0.02029 0.02678 = 0.02084 0.00481 -0.00426 -0.00968 AFIX 23 H38A 2 0.855152 0.311218 0.667657 11.00000 -1.20000 H38B 2 0.858623 0.325314 0.731882 11.00000 -1.20000 AFIX 0 C39 1 0.876911 0.134985 0.737079 11.00000 0.03987 0.02719 = 0.05386 0.01930 -0.02662 -0.01318 AFIX 23 H39A 2 0.919711 0.102826 0.737470 11.00000 -1.20000 H39B 2 0.838877 0.115816 0.747230 11.00000 -1.20000 AFIX 0 C40 1 0.933441 0.214983 0.762656 11.00000 0.02647 0.03195 = 0.02812 0.00380 -0.01341 -0.00802 AFIX 23 H40A 2 0.976839 0.183468 0.762157 11.00000 -1.20000 H40B 2 0.933503 0.246791 0.790165 11.00000 -1.20000 AFIX 0 C41 1 0.808913 0.234323 0.779479 11.00000 0.03275 0.04799 = 0.02392 0.01608 -0.00960 -0.01486 AFIX 23 H41A 2 0.808288 0.266374 0.806951 11.00000 -1.20000 H41B 2 0.771133 0.215393 0.791484 11.00000 -1.20000 AFIX 0 C42 1 0.928251 0.194782 0.663166 11.00000 0.02912 0.02650 = 0.03335 0.00179 -0.01601 0.00057 AFIX 23 H42A 2 0.972237 0.164021 0.662220 11.00000 -1.20000 H42B 2 0.923851 0.213180 0.625550 11.00000 -1.20000 AFIX 0 C43 1 0.601951 0.411140 0.829859 11.00000 0.03133 0.08790 = 0.01665 -0.01338 0.00202 -0.00752 AFIX 137 H43A 2 0.560849 0.442867 0.823998 11.00000 -1.50000 H43B 2 0.632724 0.429201 0.848323 11.00000 -1.50000 H43C 2 0.590088 0.378416 0.853314 11.00000 -1.50000 AFIX 0 C44 1 0.932821 0.399358 0.587826 11.00000 0.01223 0.01906 = 0.01918 0.00135 -0.00512 -0.00256 C45 1 1.012221 0.306273 0.539504 11.00000 0.01914 0.02026 = 0.02380 -0.00269 0.00290 0.00284 AFIX 13 H45 2 1.017643 0.262295 0.529794 11.00000 -1.20000 AFIX 0 C46 1 1.060233 0.378400 0.589790 11.00000 0.01271 0.03046 = 0.02276 0.00319 -0.00695 -0.00263 AFIX 13 H46 2 1.096666 0.381884 0.613054 11.00000 -1.20000 AFIX 0 C47 1 1.009227 0.410717 0.500692 11.00000 0.01456 0.02671 = 0.02011 0.00813 -0.00313 -0.00312 AFIX 13 H47 2 1.012694 0.434788 0.465510 11.00000 -1.20000 AFIX 0 C48 1 0.943338 0.330900 0.573097 11.00000 0.01428 0.01497 = 0.02038 -0.00220 -0.00140 -0.00092 AFIX 23 H48A 2 0.940867 0.306705 0.607815 11.00000 -1.20000 H48B 2 0.906897 0.326249 0.551011 11.00000 -1.20000 AFIX 0 C49 1 0.939375 0.436690 0.533365 11.00000 0.01377 0.02040 = 0.01920 0.00175 -0.00502 -0.00431 AFIX 23 H49A 2 0.903170 0.434343 0.510053 11.00000 -1.20000 H49B 2 0.934224 0.480309 0.542557 11.00000 -1.20000 AFIX 0 C50 1 1.068702 0.311444 0.575154 11.00000 0.02255 0.02761 = 0.02074 0.00834 -0.00448 -0.00297 AFIX 23 H50A 2 1.066279 0.286955 0.609696 11.00000 -1.20000 H50B 2 1.113405 0.295174 0.554132 11.00000 -1.20000 AFIX 0 C51 1 1.065156 0.415881 0.535827 11.00000 0.01766 0.02834 = 0.02694 0.00516 -0.00143 -0.00557 AFIX 23 H51A 2 1.060438 0.459421 0.545061 11.00000 -1.20000 H51B 2 1.109807 0.400116 0.514564 11.00000 -1.20000 AFIX 0 C52 1 0.990859 0.403829 0.622430 11.00000 0.01425 0.02955 = 0.01895 0.00184 -0.00777 -0.00584 AFIX 23 H52A 2 0.986032 0.447247 0.632171 11.00000 -1.20000 H52B 2 0.987798 0.380415 0.657552 11.00000 -1.20000 AFIX 0 C53 1 1.016637 0.343698 0.486132 11.00000 0.01442 0.02838 = 0.02118 0.00107 -0.00434 -0.00444 AFIX 23 H53A 2 1.060695 0.327293 0.464185 11.00000 -1.20000 H53B 2 0.980397 0.340525 0.463176 11.00000 -1.20000 AFIX 0 C54 1 0.792771 0.507988 0.759022 11.00000 0.02660 0.04329 = 0.02048 -0.00841 -0.00572 -0.01117 AFIX 137 H54A 2 0.775373 0.481697 0.786773 11.00000 -1.50000 H54B 2 0.762712 0.549380 0.760920 11.00000 -1.50000 H54C 2 0.838146 0.509825 0.766697 11.00000 -1.50000 AFIX 0 C55 1 0.845627 0.173510 0.329350 11.00000 0.01892 0.02682 = 0.01602 0.00414 -0.00098 -0.00263 AFIX 23 H55A 2 0.879962 0.147130 0.302732 11.00000 -1.20000 H55B 2 0.868189 0.201565 0.346255 11.00000 -1.20000 AFIX 0 C56 1 0.792439 0.211914 0.296336 11.00000 0.01799 0.01787 = 0.02026 -0.00132 0.00010 -0.00270 C57 1 0.730173 0.245989 0.322175 11.00000 0.01828 0.01747 = 0.01312 0.00008 -0.00238 -0.00451 C58 1 0.684180 0.286802 0.289788 11.00000 0.01747 0.01501 = 0.01731 -0.00092 -0.00480 -0.00260 C59 1 0.706091 0.290938 0.233014 11.00000 0.02672 0.02596 = 0.01553 0.00185 -0.00067 0.00331 AFIX 43 H59 2 0.676706 0.318547 0.210657 11.00000 -1.20000 AFIX 0 C60 1 0.766981 0.258001 0.207223 11.00000 0.03291 0.02667 = 0.01495 0.00071 -0.00031 0.00452 C61 1 0.809806 0.217315 0.240000 11.00000 0.01913 0.02331 = 0.01777 -0.00311 0.00306 0.00227 AFIX 43 H61 2 0.851527 0.192966 0.223328 11.00000 -1.20000 AFIX 0 C62 1 0.892405 0.101570 0.396180 11.00000 0.01686 0.02172 = 0.02145 0.00524 -0.00467 0.00015 AFIX 23 H62A 2 0.925131 0.086333 0.363516 11.00000 -1.20000 H62B 2 0.908931 0.133057 0.414416 11.00000 -1.20000 AFIX 0 C63 1 0.894301 0.049175 0.436234 11.00000 0.02236 0.01833 = 0.01940 0.00160 -0.00497 -0.00398 C64 1 0.846250 0.055550 0.483076 11.00000 0.02172 0.01622 = 0.02403 0.00157 -0.00936 -0.00475 C65 1 0.846652 0.007664 0.521914 11.00000 0.02435 0.01363 = 0.02287 0.00069 -0.00766 -0.00063 C66 1 0.900573 -0.044516 0.513037 11.00000 0.02488 0.01983 = 0.03640 0.00428 -0.00379 -0.00237 AFIX 43 H66 2 0.903293 -0.077393 0.538953 11.00000 -1.20000 AFIX 0 C67 1 0.950437 -0.050725 0.468179 11.00000 0.02255 0.01779 = 0.03491 -0.00358 -0.00113 0.00102 C68 1 0.944792 -0.003883 0.429538 11.00000 0.01829 0.02498 = 0.02134 -0.00425 0.00150 0.00070 AFIX 43 H68 2 0.976637 -0.008434 0.397475 11.00000 -1.20000 AFIX 0 C69 1 0.794383 0.085799 0.352793 11.00000 0.01997 0.01930 = 0.02087 -0.00685 -0.00095 -0.00049 AFIX 23 H69A 2 0.799695 0.051332 0.379718 11.00000 -1.20000 H69B 2 0.821305 0.069617 0.317548 11.00000 -1.20000 AFIX 0 C70 1 0.720750 0.104444 0.341562 11.00000 0.01391 0.01516 = 0.02751 -0.00318 -0.00117 0.00129 C71 1 0.668516 0.120326 0.385750 11.00000 0.02480 0.01558 = 0.02133 -0.00401 -0.00597 -0.00809 C72 1 0.600436 0.124897 0.378588 11.00000 0.01631 0.01401 = 0.02360 -0.00426 -0.00567 0.00156 C73 1 0.586840 0.118012 0.323997 11.00000 0.01929 0.02433 = 0.03020 -0.00841 -0.00821 -0.00043 AFIX 43 H73 2 0.541316 0.120899 0.317525 11.00000 -1.20000 AFIX 0 C74 1 0.635435 0.107219 0.278492 11.00000 0.02716 0.03463 = 0.02193 -0.00865 -0.00364 -0.00082 C75 1 0.702588 0.098939 0.288762 11.00000 0.02569 0.02617 = 0.02014 -0.00780 0.00180 -0.00129 AFIX 43 H75 2 0.736940 0.089210 0.258532 11.00000 -1.20000 AFIX 0 C76 1 0.614014 0.324169 0.312399 11.00000 0.01973 0.01712 = 0.01192 -0.00140 -0.00009 -0.00278 C77 1 0.496444 0.317591 0.353127 11.00000 0.03311 0.02675 = 0.02577 0.00061 -0.00576 -0.01405 AFIX 13 H77 2 0.467921 0.288666 0.365445 11.00000 -1.20000 AFIX 0 C78 1 0.506497 0.403685 0.288053 11.00000 0.03499 0.02200 = 0.02338 0.00256 -0.00061 -0.00169 AFIX 13 H78 2 0.485227 0.430790 0.257896 11.00000 -1.20000 AFIX 0 C79 1 0.543959 0.401370 0.384074 11.00000 0.02959 0.03753 = 0.01870 -0.01258 -0.00108 -0.01049 AFIX 13 H79 2 0.546611 0.427064 0.416527 11.00000 -1.20000 AFIX 0 C80 1 0.568618 0.280662 0.330833 11.00000 0.02458 0.02089 = 0.02358 0.00189 -0.00189 -0.00203 AFIX 23 H80A 2 0.588874 0.252893 0.360432 11.00000 -1.20000 H80B 2 0.565692 0.255199 0.298812 11.00000 -1.20000 AFIX 0 C81 1 0.616074 0.364304 0.362147 11.00000 0.01762 0.03528 = 0.02641 -0.00376 -0.00115 -0.00020 AFIX 23 H81A 2 0.644484 0.393021 0.350746 11.00000 -1.20000 H81B 2 0.636810 0.337994 0.392436 11.00000 -1.20000 AFIX 0 C82 1 0.465686 0.358102 0.306677 11.00000 0.02598 0.02815 = 0.02538 0.00007 -0.00888 -0.01176 AFIX 23 H82A 2 0.418918 0.380466 0.319760 11.00000 -1.20000 H82B 2 0.463697 0.332268 0.274648 11.00000 -1.20000 AFIX 0 C83 1 0.513427 0.442240 0.337837 11.00000 0.02950 0.01244 = 0.05031 -0.00266 0.00183 -0.00541 AFIX 23 H83A 2 0.542431 0.470184 0.325486 11.00000 -1.20000 H83B 2 0.468353 0.467589 0.351958 11.00000 -1.20000 AFIX 0 C84 1 0.578844 0.366392 0.266593 11.00000 0.02733 0.03751 = 0.02742 0.01056 -0.00956 -0.00629 AFIX 23 H84A 2 0.576067 0.340988 0.234486 11.00000 -1.20000 H84B 2 0.606529 0.395181 0.253436 11.00000 -1.20000 AFIX 0 C85 1 0.501809 0.356630 0.402240 11.00000 0.02956 0.02433 = 0.02682 -0.00168 -0.00686 -0.00250 AFIX 23 H85A 2 0.456047 0.379501 0.417436 11.00000 -1.20000 H85B 2 0.522793 0.329747 0.432096 11.00000 -1.20000 AFIX 0 C86 1 0.786482 0.265741 0.146009 11.00000 0.04347 0.04978 = 0.02297 0.00886 0.00899 0.01259 AFIX 137 H86A 2 0.765882 0.240447 0.124311 11.00000 -1.50000 H86B 2 0.835761 0.252890 0.138336 11.00000 -1.50000 H86C 2 0.770494 0.308921 0.135551 11.00000 -1.50000 AFIX 0 C87 1 0.790117 0.010749 0.568850 11.00000 0.02806 0.01248 = 0.02320 0.00423 -0.00563 -0.00324 C88 1 0.727056 0.068882 0.653871 11.00000 0.05157 0.02575 = 0.01867 -0.00130 -0.00058 -0.01620 AFIX 13 H88 2 0.724077 0.104445 0.678768 11.00000 -1.20000 AFIX 0 C89 1 0.744273 -0.044506 0.650271 11.00000 0.03389 0.02437 = 0.03141 0.01782 -0.00743 -0.00584 AFIX 13 H89 2 0.753223 -0.083395 0.672436 11.00000 -1.20000 AFIX 0 C90 1 0.664377 0.023628 0.590529 11.00000 0.03081 0.02584 = 0.02525 0.00911 -0.00603 -0.00903 AFIX 13 H90 2 0.620718 0.029494 0.573691 11.00000 -1.20000 AFIX 0 C91 1 0.785425 0.064635 0.609053 11.00000 0.03783 0.02997 = 0.02226 0.00362 -0.00536 -0.02190 AFIX 23 H91A 2 0.828147 0.058221 0.626589 11.00000 -1.20000 H91B 2 0.778871 0.103564 0.587767 11.00000 -1.20000 AFIX 0 C92 1 0.722147 0.019438 0.544269 11.00000 0.02037 0.01494 = 0.02284 0.00163 -0.00745 -0.00499 AFIX 23 H92A 2 0.713431 0.057396 0.521560 11.00000 -1.20000 H92B 2 0.724313 -0.015541 0.519570 11.00000 -1.20000 AFIX 0 C93 1 0.740061 0.009330 0.688359 11.00000 0.04068 0.04816 = 0.01625 0.00913 -0.00607 -0.01756 AFIX 23 H93A 2 0.782875 0.003657 0.705629 11.00000 -1.20000 H93B 2 0.702928 0.011684 0.718497 11.00000 -1.20000 AFIX 0 C94 1 0.677365 -0.035954 0.625213 11.00000 0.03391 0.02373 = 0.03123 0.01129 -0.00271 -0.00952 AFIX 23 H94A 2 0.640188 -0.033543 0.655322 11.00000 -1.20000 H94B 2 0.679142 -0.071365 0.601166 11.00000 -1.20000 AFIX 0 C95 1 0.801459 -0.047764 0.604451 11.00000 0.02940 0.01982 = 0.03323 0.01325 -0.00888 -0.00423 AFIX 23 H95A 2 0.805030 -0.083538 0.580333 11.00000 -1.20000 H95B 2 0.844568 -0.053696 0.621320 11.00000 -1.20000 AFIX 0 C96 1 0.660900 0.077510 0.627948 11.00000 0.03595 0.01745 = 0.02243 0.00590 0.00463 -0.00304 AFIX 23 H96A 2 0.623201 0.080793 0.657726 11.00000 -1.20000 H96B 2 0.652262 0.115951 0.605914 11.00000 -1.20000 AFIX 0 C97 1 1.008166 -0.107577 0.463233 11.00000 0.03945 0.01872 = 0.03969 -0.00104 -0.00780 0.00857 AFIX 137 H97A 2 0.993182 -0.141060 0.447643 11.00000 -1.50000 H97B 2 1.022911 -0.119426 0.500209 11.00000 -1.50000 H97C 2 1.045886 -0.099154 0.438637 11.00000 -1.50000 AFIX 0 C98 1 0.544054 0.133401 0.426816 11.00000 0.01862 0.01693 = 0.02358 -0.00047 -0.00080 -0.00224 C99 1 0.484918 0.197888 0.511098 11.00000 0.02160 0.02741 = 0.02534 -0.00291 0.00685 -0.00343 AFIX 13 H99 2 0.484708 0.234481 0.533748 11.00000 -1.20000 AFIX 0 C100 1 0.499354 0.085171 0.513306 11.00000 0.03448 0.02652 = 0.03326 0.01477 -0.00404 -0.00859 AFIX 13 H100 2 0.507648 0.048079 0.537884 11.00000 -1.20000 AFIX 0 C101 1 0.417494 0.150858 0.453165 11.00000 0.01658 0.03976 = 0.02854 0.00416 -0.00328 -0.00742 AFIX 13 H101 2 0.373185 0.156217 0.437483 11.00000 -1.20000 AFIX 0 C102 1 0.541133 0.190369 0.462476 11.00000 0.02250 0.02286 = 0.02229 0.00130 -0.00109 -0.00503 AFIX 23 H10F 2 0.585193 0.185977 0.477436 11.00000 -1.20000 H10G 2 0.532668 0.227535 0.438712 11.00000 -1.20000 AFIX 0 C103 1 0.474779 0.141906 0.405490 11.00000 0.02424 0.03114 = 0.02628 0.00293 -0.00677 -0.01005 AFIX 23 H10D 2 0.474762 0.105471 0.383444 11.00000 -1.20000 H10E 2 0.466383 0.178068 0.380491 11.00000 -1.20000 AFIX 0 C104 1 0.498289 0.141346 0.547294 11.00000 0.02529 0.03877 = 0.02663 -0.00329 -0.00052 -0.00309 AFIX 23 H10L 2 0.462593 0.146019 0.578906 11.00000 -1.20000 H10M 2 0.542260 0.136088 0.562632 11.00000 -1.20000 AFIX 0 C105 1 0.430451 0.093861 0.490593 11.00000 0.02906 0.03106 = 0.03767 0.00347 -0.00279 -0.00926 AFIX 23 H10P 2 0.430033 0.057269 0.468934 11.00000 -1.20000 H10Q 2 0.394361 0.098821 0.521916 11.00000 -1.20000 AFIX 0 C106 1 0.555843 0.076631 0.465280 11.00000 0.02455 0.02124 = 0.02731 0.00056 -0.00453 0.00141 AFIX 23 H10J 2 0.556804 0.039661 0.443616 11.00000 -1.20000 H10K 2 0.600010 0.070631 0.480451 11.00000 -1.20000 AFIX 0 C107 1 0.416431 0.207427 0.487354 11.00000 0.01852 0.03592 = 0.02546 0.00457 -0.00056 0.00038 AFIX 23 H10N 2 0.379607 0.213273 0.518139 11.00000 -1.20000 H10O 2 0.408299 0.244461 0.463410 11.00000 -1.20000 AFIX 0 C108 1 0.615448 0.103775 0.220963 11.00000 0.03719 0.07175 = 0.02994 -0.02847 -0.00947 0.00410 AFIX 137 H10A 2 0.655483 0.098442 0.193908 11.00000 -1.50000 H10B 2 0.582397 0.141759 0.212668 11.00000 -1.50000 H10C 2 0.595374 0.068868 0.218640 11.00000 -1.50000 AFIX 0 U3 6 0.761364 0.677168 -0.043158 11.00000 0.01488 0.01499 = 0.01207 0.00042 -0.00257 -0.00371 U4 6 0.777138 0.799266 0.067648 11.00000 0.02479 0.01532 = 0.01300 0.00064 0.00182 -0.00225 S5 5 0.659158 0.778554 -0.032978 11.00000 0.03183 0.03164 = 0.02582 0.00679 0.00232 0.00907 S6 5 0.676412 0.746923 0.046071 11.00000 0.02374 0.02654 = 0.01828 -0.00288 -0.00301 0.00083 S7 5 0.837546 0.766114 -0.039404 11.00000 0.03304 0.03192 = 0.02090 0.00008 -0.00068 -0.01174 S8 5 0.865943 0.698026 0.017556 11.00000 0.02410 0.03338 = 0.02616 -0.00778 -0.00120 -0.00694 O7 4 0.781858 0.701376 -0.126817 11.00000 0.01857 0.01722 = 0.01293 0.00067 -0.00168 -0.00496 O8 4 0.773296 0.605714 0.016506 11.00000 0.01591 0.01676 = 0.01465 0.00047 -0.00206 -0.00239 O9 4 0.707606 0.622950 -0.080512 11.00000 0.01462 0.01737 = 0.01819 0.00254 -0.00265 -0.00404 O10 4 0.738519 0.884228 0.031072 11.00000 0.02590 0.01951 = 0.01628 0.00207 -0.00140 -0.00462 O11 4 0.781262 0.742564 0.137797 11.00000 0.02414 0.01744 = 0.01129 0.00021 0.00097 -0.00454 O12 4 0.847056 0.834844 0.104701 11.00000 0.01994 0.01476 = 0.02498 0.00344 0.00113 -0.00160 N3 3 0.857879 0.588910 -0.084032 11.00000 0.01000 0.01899 = 0.01427 0.00373 -0.00285 -0.00040 N4 3 0.700684 0.865238 0.144861 11.00000 0.01919 0.01278 = 0.01576 -0.00023 -0.00033 -0.00207 C109 1 0.902820 0.616847 -0.125254 11.00000 0.01252 0.01872 = 0.01692 0.00342 -0.00048 -0.00619 AFIX 23 H10H 2 0.913354 0.651602 -0.106852 11.00000 -1.20000 H10I 2 0.945952 0.585734 -0.134140 11.00000 -1.20000 AFIX 0 C110 1 0.874264 0.639564 -0.179048 11.00000 0.01509 0.01703 = 0.01761 0.00192 0.00051 -0.00810 C111 1 0.813518 0.684124 -0.177528 11.00000 0.01480 0.02358 = 0.01935 -0.00180 0.00024 -0.01094 C112 1 0.785285 0.708889 -0.227019 11.00000 0.01677 0.01765 = 0.01591 0.00433 -0.00578 -0.01029 C113 1 0.822352 0.683449 -0.277012 11.00000 0.02249 0.02280 = 0.01835 0.00499 -0.00414 -0.00982 AFIX 43 H113 2 0.805261 0.698844 -0.311104 11.00000 -1.20000 AFIX 0 C114 1 0.881788 0.637703 -0.279931 11.00000 0.01742 0.02246 = 0.01908 -0.00086 0.00029 -0.00966 C115 1 0.908208 0.615885 -0.229601 11.00000 0.01799 0.02066 = 0.02138 0.00304 -0.00395 -0.00796 AFIX 43 H115 2 0.949308 0.584925 -0.230176 11.00000 -1.20000 AFIX 0 C116 1 0.901860 0.557357 -0.041696 11.00000 0.01805 0.01983 = 0.02021 0.00200 -0.00533 -0.00271 AFIX 23 H11A 2 0.921373 0.588182 -0.025576 11.00000 -1.20000 H11B 2 0.939859 0.526827 -0.061385 11.00000 -1.20000 AFIX 0 C117 1 0.871884 0.524870 0.006016 11.00000 0.01796 0.01801 = 0.01566 -0.00028 -0.00487 -0.00760 C118 1 0.809925 0.551449 0.036629 11.00000 0.01754 0.01718 = 0.01590 -0.00257 -0.00597 -0.00766 C119 1 0.786856 0.521802 0.084823 11.00000 0.01678 0.01500 = 0.01070 -0.00309 -0.00364 -0.00699 C120 1 0.828386 0.465602 0.098077 11.00000 0.02120 0.02046 = 0.01502 0.00467 -0.00564 -0.00887 AFIX 43 H120 2 0.814668 0.445377 0.130653 11.00000 -1.20000 AFIX 0 C121 1 0.888168 0.436723 0.067595 11.00000 0.02123 0.01752 = 0.01877 0.00213 -0.00625 -0.00609 C122 1 0.909175 0.467608 0.021240 11.00000 0.01695 0.01959 = 0.01812 -0.00677 -0.00385 -0.00485 AFIX 43 H122 2 0.950087 0.449059 -0.000573 11.00000 -1.20000 AFIX 0 C123 1 0.832377 0.543366 -0.113578 11.00000 0.02399 0.01696 = 0.01688 -0.00106 -0.00060 -0.00789 AFIX 23 H12A 2 0.870622 0.507081 -0.121891 11.00000 -1.20000 H12B 2 0.818866 0.561567 -0.149768 11.00000 -1.20000 AFIX 0 C124 1 0.773964 0.521006 -0.084943 11.00000 0.01709 0.02084 = 0.00833 0.00071 -0.00327 -0.00747 C125 1 0.710373 0.561532 -0.076010 11.00000 0.02502 0.01191 = 0.00949 0.00003 -0.00604 -0.00738 C126 1 0.651493 0.541315 -0.063637 11.00000 0.01826 0.02152 = 0.01036 0.00174 -0.00235 -0.00864 C127 1 0.661308 0.478077 -0.054245 11.00000 0.02260 0.02349 = 0.01729 0.00454 -0.00403 -0.01191 AFIX 43 H127 2 0.622700 0.462428 -0.044901 11.00000 -1.20000 AFIX 0 C128 1 0.724759 0.437098 -0.057924 11.00000 0.02523 0.01821 = 0.02167 0.00252 -0.00822 -0.00724 C129 1 0.780685 0.459558 -0.075336 11.00000 0.01974 0.02242 = 0.02054 -0.00014 -0.00525 -0.00342 AFIX 43 H129 2 0.824146 0.431973 -0.080652 11.00000 -1.20000 AFIX 0 C130 1 0.718624 0.755565 -0.227181 11.00000 0.01724 0.01873 = 0.01569 0.00352 -0.00208 -0.00660 C131 1 0.591884 0.771532 -0.206079 11.00000 0.02113 0.03391 = 0.02747 0.01491 -0.00770 -0.01270 AFIX 13 H131 2 0.555343 0.751017 -0.192365 11.00000 -1.20000 AFIX 0 C132 1 0.636096 0.828168 -0.285017 11.00000 0.02390 0.02790 = 0.01871 0.01039 -0.00439 -0.00692 AFIX 13 H132 2 0.629201 0.843844 -0.323722 11.00000 -1.20000 AFIX 0 C133 1 0.644700 0.857314 -0.188524 11.00000 0.01971 0.02032 = 0.02669 0.00208 -0.00337 -0.00365 AFIX 13 H133 2 0.642833 0.892234 -0.163180 11.00000 -1.20000 AFIX 0 C134 1 0.660429 0.725458 -0.205899 11.00000 0.02101 0.02712 = 0.01911 0.00785 -0.00300 -0.01336 AFIX 23 H13K 2 0.661742 0.690254 -0.230055 11.00000 -1.20000 H13L 2 0.666752 0.709788 -0.167560 11.00000 -1.20000 AFIX 0 C135 1 0.714288 0.811751 -0.189697 11.00000 0.01710 0.02245 = 0.02112 0.00533 -0.00396 -0.01082 AFIX 23 H13C 2 0.722800 0.797490 -0.151300 11.00000 -1.20000 H13D 2 0.749675 0.832680 -0.204001 11.00000 -1.20000 AFIX 0 C136 1 0.580845 0.796104 -0.264994 11.00000 0.02028 0.03219 = 0.02661 0.00899 -0.00985 -0.00749 AFIX 23 H13I 2 0.582382 0.761873 -0.290386 11.00000 -1.20000 H13J 2 0.535961 0.825376 -0.264910 11.00000 -1.20000 AFIX 0 C137 1 0.632395 0.881688 -0.247358 11.00000 0.01903 0.01787 = 0.03011 0.00971 -0.00030 0.00196 AFIX 23 H13E 2 0.587366 0.910805 -0.246823 11.00000 -1.20000 H13F 2 0.666989 0.903635 -0.261358 11.00000 -1.20000 AFIX 0 C138 1 0.704756 0.781455 -0.285983 11.00000 0.02666 0.01988 = 0.01694 0.00642 -0.00403 -0.00635 AFIX 23 H13A 2 0.740858 0.801385 -0.300653 11.00000 -1.20000 H13B 2 0.705695 0.747334 -0.311317 11.00000 -1.20000 AFIX 0 C139 1 0.589191 0.825150 -0.167864 11.00000 0.01501 0.03305 = 0.02018 0.01025 -0.00405 0.00155 AFIX 23 H13G 2 0.595494 0.809948 -0.129386 11.00000 -1.20000 H13H 2 0.544424 0.854687 -0.167327 11.00000 -1.20000 AFIX 0 C140 1 0.915987 0.610630 -0.335500 11.00000 0.02658 0.03946 = 0.01264 0.00028 -0.00385 -0.00326 AFIX 137 H14I 2 0.882756 0.617389 -0.362861 11.00000 -1.50000 H14J 2 0.935153 0.566496 -0.331148 11.00000 -1.50000 H14K 2 0.952164 0.630501 -0.348420 11.00000 -1.50000 AFIX 0 C141 1 0.719546 0.548341 0.120192 11.00000 0.01205 0.01944 = 0.01170 0.00111 -0.00253 -0.00401 C142 1 0.640841 0.641037 0.169365 11.00000 0.02076 0.02231 = 0.01852 -0.00213 0.00086 -0.00278 AFIX 13 H142 2 0.635367 0.685327 0.177910 11.00000 -1.20000 AFIX 0 C143 1 0.647117 0.538302 0.210336 11.00000 0.02265 0.03190 = 0.01261 0.00619 -0.00329 -0.00940 AFIX 13 H143 2 0.645655 0.514366 0.245800 11.00000 -1.20000 AFIX 0 C144 1 0.592579 0.567380 0.121816 11.00000 0.01805 0.03821 = 0.01871 0.00098 -0.00733 -0.01178 AFIX 13 H144 2 0.555195 0.563147 0.099963 11.00000 -1.20000 AFIX 0 C145 1 0.709429 0.616060 0.135831 11.00000 0.02110 0.02391 = 0.01413 0.00433 -0.00550 -0.00773 AFIX 23 H14E 2 0.745956 0.619992 0.158144 11.00000 -1.20000 H14F 2 0.712276 0.640705 0.101434 11.00000 -1.20000 AFIX 0 C146 1 0.661420 0.542241 0.087072 11.00000 0.02192 0.02488 = 0.01527 -0.00007 -0.00204 -0.00598 AFIX 23 H14L 2 0.666708 0.498586 0.077936 11.00000 -1.20000 H14M 2 0.662865 0.565441 0.051678 11.00000 -1.20000 AFIX 0 C147 1 0.638490 0.605158 0.223915 11.00000 0.01982 0.03431 = 0.01384 -0.00648 -0.00064 -0.00579 AFIX 23 H14A 2 0.675092 0.609684 0.245873 11.00000 -1.20000 H14B 2 0.594693 0.621215 0.246346 11.00000 -1.20000 AFIX 0 C148 1 0.590170 0.530810 0.176362 11.00000 0.02388 0.03446 = 0.02493 -0.00024 0.00129 -0.01344 AFIX 23 H14G 2 0.595904 0.486901 0.167972 11.00000 -1.20000 H14H 2 0.545821 0.545977 0.198254 11.00000 -1.20000 AFIX 0 C149 1 0.714450 0.512449 0.175483 11.00000 0.02121 0.01953 = 0.01659 0.00357 -0.00564 -0.00646 AFIX 23 H14C 2 0.718834 0.468737 0.167143 11.00000 -1.20000 H14D 2 0.752077 0.514794 0.197187 11.00000 -1.20000 AFIX 0 C150 1 0.584278 0.634856 0.134893 11.00000 0.01719 0.03692 = 0.01704 0.00061 -0.00163 -0.00229 AFIX 23 H15C 2 0.539773 0.651592 0.156061 11.00000 -1.20000 H15D 2 0.586327 0.658457 0.099779 11.00000 -1.20000 AFIX 0 C151 1 0.927644 0.374542 0.083342 11.00000 0.03073 0.02236 = 0.02733 0.00522 -0.00387 -0.00517 AFIX 137 H15G 2 0.941026 0.375892 0.121036 11.00000 -1.50000 H15H 2 0.968117 0.361724 0.056944 11.00000 -1.50000 H15I 2 0.899707 0.345183 0.082385 11.00000 -1.50000 AFIX 0 C152 1 0.580860 0.583764 -0.066213 11.00000 0.01792 0.02123 = 0.01595 0.00607 -0.00578 -0.00861 C153 1 0.495840 0.679496 -0.028742 11.00000 0.02044 0.02911 = 0.02387 -0.00266 -0.00186 -0.00666 AFIX 13 H153 2 0.487518 0.713535 -0.001106 11.00000 -1.20000 AFIX 0 C154 1 0.505029 0.654935 -0.129597 11.00000 0.01919 0.02915 = 0.01822 0.00970 -0.00608 -0.01243 AFIX 13 H154 2 0.502853 0.672585 -0.168069 11.00000 -1.20000 AFIX 0 C155 1 0.455133 0.592196 -0.058786 11.00000 0.01847 0.03492 = 0.02931 0.01298 -0.00608 -0.02111 AFIX 13 H155 2 0.420194 0.568286 -0.051045 11.00000 -1.20000 AFIX 0 C156 1 0.565032 0.636971 -0.023698 11.00000 0.01851 0.03158 = 0.01503 0.00131 -0.00251 -0.01037 AFIX 23 H15E 2 0.566819 0.619886 0.014542 11.00000 -1.20000 H15F 2 0.599806 0.660597 -0.030138 11.00000 -1.20000 AFIX 0 C157 1 0.525051 0.549470 -0.054065 11.00000 0.01773 0.02741 = 0.02010 0.00462 -0.00329 -0.01171 AFIX 23 H15N 2 0.532782 0.515213 -0.080772 11.00000 -1.20000 H15O 2 0.526994 0.531877 -0.016014 11.00000 -1.20000 AFIX 0 C158 1 0.492549 0.706642 -0.087871 11.00000 0.01658 0.02154 = 0.03152 0.00682 -0.00533 -0.00574 AFIX 23 H15L 2 0.447570 0.734797 -0.091022 11.00000 -1.20000 H15M 2 0.527146 0.730287 -0.095655 11.00000 -1.20000 AFIX 0 C159 1 0.451142 0.619159 -0.118110 11.00000 0.02217 0.02895 = 0.02965 0.00858 -0.00992 -0.00933 AFIX 23 H15J 2 0.458788 0.585716 -0.145660 11.00000 -1.20000 H15K 2 0.405816 0.646667 -0.121303 11.00000 -1.20000 AFIX 0 C160 1 0.575276 0.611072 -0.125536 11.00000 0.02190 0.01965 = 0.01499 0.00185 -0.00135 -0.00962 AFIX 23 H16F 2 0.610632 0.633659 -0.134638 11.00000 -1.20000 H16G 2 0.582716 0.577493 -0.152919 11.00000 -1.20000 AFIX 0 C161 1 0.441449 0.643745 -0.016912 11.00000 0.01691 0.04016 = 0.02680 0.00406 -0.00360 -0.00883 AFIX 23 H16D 2 0.442521 0.626799 0.021398 11.00000 -1.20000 H16E 2 0.396177 0.671360 -0.020088 11.00000 -1.20000 AFIX 0 C162 1 0.732000 0.369148 -0.045403 11.00000 0.02742 0.02258 = 0.05435 0.01125 -0.00540 -0.00675 AFIX 137 H16A 2 0.731157 0.362357 -0.005049 11.00000 -1.50000 H16B 2 0.774947 0.345233 -0.063843 11.00000 -1.50000 H16C 2 0.694549 0.356170 -0.059267 11.00000 -1.50000 AFIX 0 C163 1 0.642953 0.909641 0.120610 11.00000 0.01885 0.02025 = 0.02400 -0.00009 -0.00609 0.00358 AFIX 23 H16H 2 0.619837 0.885782 0.099006 11.00000 -1.20000 H16I 2 0.610214 0.929145 0.151900 11.00000 -1.20000 AFIX 0 C164 1 0.659222 0.959167 0.083979 11.00000 0.02471 0.01735 = 0.02070 0.00450 -0.01028 0.00144 C165 1 0.705098 0.944747 0.036036 11.00000 0.02506 0.01622 = 0.01927 -0.00008 -0.00718 -0.00578 C166 1 0.715295 0.989755 -0.002532 11.00000 0.04803 0.01718 = 0.02011 0.00158 -0.00025 -0.00578 C167 1 0.682571 1.049296 0.012258 11.00000 0.10049 0.02587 = 0.03266 0.01114 0.01476 -0.00574 AFIX 43 H167 2 0.691036 1.081203 -0.011840 11.00000 -1.20000 AFIX 0 C168 1 0.638044 1.065940 0.059964 11.00000 0.10489 0.01397 = 0.03917 0.00408 0.01086 0.00349 C169 1 0.626433 1.019498 0.095199 11.00000 0.04989 0.02546 = 0.02185 0.00488 0.00125 0.00214 AFIX 43 H169 2 0.595405 1.029288 0.127626 11.00000 -1.20000 AFIX 0 C170 1 0.666805 0.825011 0.182886 11.00000 0.01481 0.02068 = 0.01709 -0.00145 0.00494 -0.00175 AFIX 23 H17C 2 0.630492 0.851897 0.207600 11.00000 -1.20000 H17D 2 0.645066 0.801521 0.159640 11.00000 -1.20000 AFIX 0 C171 1 0.711813 0.780268 0.218830 11.00000 0.01994 0.01356 = 0.01892 0.00135 0.00184 -0.00127 C172 1 0.770361 0.738972 0.194356 11.00000 0.02066 0.01312 = 0.01618 -0.00078 0.00203 -0.00642 C173 1 0.813776 0.698690 0.227031 11.00000 0.02370 0.01274 = 0.01514 -0.00457 0.00377 -0.00354 C174 1 0.792190 0.697472 0.283888 11.00000 0.03360 0.02075 = 0.01718 0.00542 -0.00550 -0.00291 AFIX 43 H174 2 0.819821 0.669053 0.306870 11.00000 -1.20000 AFIX 0 C175 1 0.733172 0.735043 0.308690 11.00000 0.03554 0.03515 = 0.01368 0.00435 0.00059 -0.00404 C176 1 0.694121 0.777761 0.275712 11.00000 0.02802 0.02037 = 0.01999 -0.00221 0.00802 0.00076 AFIX 43 H176 2 0.654697 0.805741 0.292183 11.00000 -1.20000 AFIX 0 C177 1 0.738297 0.898045 0.178219 11.00000 0.02193 0.02091 = 0.01247 -0.00072 0.00318 -0.00493 AFIX 23 H17A 2 0.763813 0.868075 0.203882 11.00000 -1.20000 H17B 2 0.704835 0.929263 0.201424 11.00000 -1.20000 AFIX 0 C178 1 0.787412 0.929716 0.145421 11.00000 0.01941 0.01976 = 0.01714 0.00153 -0.00678 -0.00893 C179 1 0.844137 0.895041 0.113094 11.00000 0.02404 0.01502 = 0.01623 0.00482 -0.00508 -0.00453 C180 1 0.895654 0.921278 0.088998 11.00000 0.02413 0.01807 = 0.01319 -0.00094 -0.00262 -0.00046 C181 1 0.884547 0.984898 0.095901 11.00000 0.02247 0.02293 = 0.01969 0.00027 -0.00101 -0.00800 AFIX 43 H181 2 0.918022 1.004234 0.079525 11.00000 -1.20000 AFIX 0 C182 1 0.826892 1.021391 0.125569 11.00000 0.03456 0.01945 = 0.02231 0.00026 -0.00457 -0.00699 C183 1 0.779359 0.991787 0.151104 11.00000 0.02490 0.01785 = 0.02082 -0.00368 -0.00160 -0.00204 AFIX 43 H183 2 0.740658 1.015082 0.172852 11.00000 -1.20000 AFIX 0 C184 1 0.760232 0.979067 -0.058676 11.00000 0.03994 0.01952 = 0.01681 0.00765 -0.00442 -0.00851 C185 1 0.872686 0.988649 -0.111045 11.00000 0.03119 0.13001 = 0.07991 -0.07902 0.01830 -0.04126 AFIX 13 H185 2 0.916078 1.000053 -0.107448 11.00000 -1.20000 AFIX 0 C186 1 0.770283 1.011996 -0.159969 11.00000 0.07758 0.03091 = 0.02417 0.01014 0.00230 0.00441 AFIX 13 H186 2 0.745703 1.039780 -0.188221 11.00000 -1.20000 AFIX 0 C187 1 0.821018 0.904903 -0.136712 11.00000 0.05084 0.02251 = 0.01723 -0.00059 0.00435 -0.00789 AFIX 13 H187 2 0.831071 0.861285 -0.149209 11.00000 -1.20000 AFIX 0 C188 1 0.828045 0.993754 -0.053000 11.00000 0.04462 0.09656 = 0.03908 -0.02958 -0.01232 -0.01335 AFIX 23 H18C 2 0.852793 0.964913 -0.026117 11.00000 -1.20000 H18D 2 0.819920 1.035831 -0.038198 11.00000 -1.20000 AFIX 0 C189 1 0.776882 0.912637 -0.080582 11.00000 0.09650 0.02040 = 0.02693 -0.00041 0.01945 -0.01942 AFIX 23 H18A 2 0.800823 0.884488 -0.052830 11.00000 -1.20000 H18B 2 0.734253 0.901150 -0.085061 11.00000 -1.20000 AFIX 0 C190 1 0.832856 1.028920 -0.152839 11.00000 0.09083 0.06103 = 0.06262 -0.00819 0.01731 -0.03743 AFIX 23 H19A 2 0.822112 1.072129 -0.140408 11.00000 -1.20000 H19B 2 0.860737 1.025768 -0.189173 11.00000 -1.20000 AFIX 0 C191 1 0.784965 0.946193 -0.179641 11.00000 0.03942 0.04170 = 0.02561 -0.00437 -0.00581 -0.00441 AFIX 23 H19C 2 0.742190 0.935383 -0.184960 11.00000 -1.20000 H19D 2 0.813437 0.941216 -0.215748 11.00000 -1.20000 AFIX 0 C192 1 0.726429 1.020212 -0.103734 11.00000 0.05428 0.04022 = 0.02598 0.00033 -0.00725 0.01536 AFIX 23 H19E 2 0.716962 1.063533 -0.091869 11.00000 -1.20000 H19F 2 0.682717 1.010877 -0.108407 11.00000 -1.20000 AFIX 0 C193 1 0.885709 0.921452 -0.128756 11.00000 0.03829 0.10733 = 0.03542 -0.01507 -0.01226 0.01011 AFIX 23 H19G 2 0.915771 0.914628 -0.164041 11.00000 -1.20000 H19H 2 0.908901 0.894491 -0.099905 11.00000 -1.20000 AFIX 0 C194 1 0.605894 1.133148 0.073567 11.00000 0.14363 0.04181 = 0.05915 0.00829 0.03082 0.00427 AFIX 137 H19I 2 0.620179 1.143392 0.108861 11.00000 -1.50000 H19J 2 0.556583 1.140411 0.076899 11.00000 -1.50000 H19K 2 0.620217 1.158918 0.043700 11.00000 -1.50000 AFIX 0 C195 1 0.883663 0.659986 0.203704 11.00000 0.02047 0.01555 = 0.01623 0.00051 -0.00057 -0.00392 C196 1 0.948613 0.579095 0.133155 11.00000 0.01793 0.01850 = 0.02103 -0.00415 -0.00305 -0.00577 AFIX 13 H196 2 0.943958 0.552480 0.102037 11.00000 -1.20000 AFIX 0 C197 1 0.990000 0.580632 0.226781 11.00000 0.01994 0.01971 = 0.02067 0.00540 -0.00769 -0.00274 AFIX 13 H197 2 1.011760 0.554741 0.257428 11.00000 -1.20000 AFIX 0 C198 1 0.998999 0.664042 0.158261 11.00000 0.02200 0.02020 = 0.01784 0.00576 -0.00299 -0.01167 AFIX 13 H198 2 1.027656 0.692077 0.143646 11.00000 -1.20000 AFIX 0 C199 1 0.877958 0.616966 0.156218 11.00000 0.01818 0.01628 = 0.01387 0.00303 -0.00339 -0.00349 AFIX 23 H19L 2 0.849912 0.588922 0.170644 11.00000 -1.20000 H19M 2 0.855525 0.641762 0.125817 11.00000 -1.20000 AFIX 0 C200 1 0.929240 0.702123 0.180434 11.00000 0.02656 0.01693 = 0.01873 -0.00096 -0.00520 -0.00772 AFIX 23 H20A 2 0.908020 0.727907 0.150043 11.00000 -1.20000 H20B 2 0.933808 0.729636 0.210323 11.00000 -1.20000 AFIX 0 C201 1 0.982521 0.538772 0.179429 11.00000 0.01367 0.01709 = 0.02294 0.00105 0.00010 -0.00527 AFIX 23 H20C 2 1.027523 0.513903 0.164567 11.00000 -1.20000 H20D 2 0.954716 0.510530 0.193861 11.00000 -1.20000 AFIX 0 C202 1 1.033354 0.623326 0.204903 11.00000 0.01872 0.02293 = 0.02424 -0.00034 -0.00757 -0.00674 AFIX 23 H20G 2 1.078649 0.599057 0.190048 11.00000 -1.20000 H20H 2 1.038983 0.649403 0.235547 11.00000 -1.20000 AFIX 0 C203 1 0.919842 0.619648 0.249859 11.00000 0.02436 0.01652 = 0.01672 0.00217 -0.00309 -0.00533 AFIX 23 H20E 2 0.925196 0.646241 0.280201 11.00000 -1.20000 H20F 2 0.891757 0.592213 0.265704 11.00000 -1.20000 AFIX 0 C204 1 0.992188 0.622576 0.111203 11.00000 0.01907 0.02394 = 0.01627 -0.00019 -0.00253 -0.00283 AFIX 23 H20L 2 1.037503 0.598420 0.096275 11.00000 -1.20000 H20M 2 0.971084 0.647971 0.080552 11.00000 -1.20000 AFIX 0 C205 1 0.713666 0.730431 0.370677 11.00000 0.04616 0.04981 = 0.02002 0.00311 0.01032 0.01041 AFIX 137 H20I 2 0.711488 0.688299 0.380065 11.00000 -1.50000 H20J 2 0.669388 0.758503 0.380689 11.00000 -1.50000 H20K 2 0.747502 0.741509 0.391383 11.00000 -1.50000 AFIX 0 C206 1 0.962388 0.882656 0.060067 11.00000 0.02023 0.01548 = 0.01673 0.00180 -0.00184 -0.00529 C207 1 1.017782 0.804423 -0.015520 11.00000 0.02482 0.02408 = 0.02069 -0.00166 0.00443 -0.00763 AFIX 13 H207 2 1.008600 0.780075 -0.046550 11.00000 -1.20000 AFIX 0 C208 1 1.066832 0.798623 0.076087 11.00000 0.02396 0.02287 = 0.02844 0.00792 0.00032 -0.00091 AFIX 13 H208 2 1.089978 0.770124 0.104566 11.00000 -1.20000 AFIX 0 C209 1 1.076759 0.882539 0.009125 11.00000 0.01901 0.02886 = 0.03096 0.00566 -0.00200 -0.01138 AFIX 13 H209 2 1.106271 0.909773 -0.005667 11.00000 -1.20000 AFIX 0 C210 1 0.951093 0.844433 0.011856 11.00000 0.02058 0.02856 = 0.02166 0.00010 0.00147 -0.00509 AFIX 23 H21C 2 0.928004 0.872281 -0.016495 11.00000 -1.20000 H21D 2 0.921304 0.817828 0.026116 11.00000 -1.20000 AFIX 0 C211 1 1.009729 0.922276 0.036666 11.00000 0.02674 0.02025 = 0.02119 0.00479 -0.00259 -0.01148 AFIX 23 H21I 2 1.019035 0.946463 0.067231 11.00000 -1.20000 H21J 2 0.987303 0.951361 0.008837 11.00000 -1.20000 AFIX 0 C212 1 1.052889 0.760887 0.028619 11.00000 0.02576 0.02140 = 0.03987 0.00055 0.00899 -0.00216 AFIX 23 H21A 2 1.023677 0.734047 0.043579 11.00000 -1.20000 H21B 2 1.095936 0.734558 0.011464 11.00000 -1.20000 AFIX 0 C213 1 1.112386 0.839054 0.052856 11.00000 0.02071 0.03387 = 0.03245 0.00133 -0.00185 -0.00377 AFIX 23 H21N 2 1.155713 0.813291 0.035604 11.00000 -1.20000 H21O 2 1.122199 0.863069 0.083319 11.00000 -1.20000 AFIX 0 C214 1 1.000449 0.838143 0.103405 11.00000 0.02521 0.02492 = 0.02169 0.00685 -0.00481 -0.00489 AFIX 23 H21G 2 1.009713 0.862154 0.134118 11.00000 -1.20000 H21H 2 0.971643 0.811420 0.119467 11.00000 -1.20000 AFIX 0 C215 1 1.063780 0.845944 -0.038537 11.00000 0.02420 0.02699 = 0.02270 0.00203 0.00250 -0.00456 AFIX 23 H21E 2 1.107096 0.820542 -0.056166 11.00000 -1.20000 H21F 2 1.041645 0.874107 -0.067114 11.00000 -1.20000 AFIX 0 C216 1 0.816190 1.089930 0.129804 11.00000 0.04134 0.02045 = 0.04845 -0.01003 0.00931 -0.00992 AFIX 137 H21K 2 0.799782 1.109409 0.095344 11.00000 -1.50000 H21L 2 0.859043 1.099472 0.135408 11.00000 -1.50000 H21M 2 0.782791 1.105447 0.161412 11.00000 -1.50000 AFIX 0 C301 1 0.650316 0.940369 0.330973 11.00000 0.10334 0.05906 = 0.05002 0.00625 -0.01981 -0.00234 AFIX 137 H30C 2 0.694769 0.911971 0.322581 11.00000 -1.50000 H30D 2 0.631890 0.932711 0.368865 11.00000 -1.50000 H30E 2 0.654839 0.982684 0.328142 11.00000 -1.50000 AFIX 0 O302 4 0.605413 0.931170 0.291776 11.00000 0.06807 0.05266 = 0.06165 -0.01526 0.01283 0.00020 C303 1 0.538881 0.963538 0.307139 11.00000 0.06624 0.04324 = 0.06433 -0.00450 0.03178 0.00150 AFIX 23 H30F 2 0.536437 1.007880 0.309528 11.00000 -1.20000 H30G 2 0.523132 0.949499 0.344225 11.00000 -1.20000 AFIX 0 C304 1 0.493401 0.952741 0.263502 11.00000 0.05892 0.04126 = 0.08724 -0.00076 0.02835 -0.01419 AFIX 23 H30H 2 0.501576 0.908178 0.256797 11.00000 -1.20000 H30I 2 0.445376 0.968524 0.277854 11.00000 -1.20000 AFIX 0 O305 4 0.506566 0.982145 0.213718 11.00000 0.05307 0.06994 = 0.06847 -0.01300 0.01540 -0.01566 C306 1 0.464345 0.974376 0.171933 11.00000 0.04362 0.11588 = 0.10545 -0.04851 -0.01381 -0.02129 AFIX 137 H30J 2 0.479220 0.991559 0.136491 11.00000 -1.50000 H30K 2 0.417354 0.995684 0.183571 11.00000 -1.50000 H30L 2 0.467669 0.930587 0.167245 11.00000 -1.50000 AFIX 0 SAME C301 > C306 C401 1 0.968329 1.040885 0.223124 11.00000 0.07032 0.11034 = 0.09285 -0.03563 0.03881 -0.03125 AFIX 137 H40C 2 0.955445 1.085504 0.228045 11.00000 -1.50000 H40D 2 0.965955 1.031065 0.184168 11.00000 -1.50000 H40E 2 1.014568 1.024500 0.232916 11.00000 -1.50000 AFIX 0 O402 4 0.925049 1.015161 0.256994 11.00000 0.10536 0.09231 = 0.10667 -0.04765 0.04234 -0.04087 C403 1 0.921237 0.956632 0.244734 11.00000 0.10256 0.07671 = 0.08260 -0.03262 0.00538 -0.02592 AFIX 23 H40F 2 0.967728 0.931241 0.235241 11.00000 -1.20000 H40G 2 0.896905 0.958859 0.211087 11.00000 -1.20000 AFIX 0 PART 1 C404 1 0.886991 0.924278 0.289949 21.00000 0.10830 0.07567 = 0.07959 -0.02676 -0.00124 -0.02821 AFIX 23 H40H 2 0.914089 0.916867 0.322235 21.00000 -1.20000 H40I 2 0.842009 0.950915 0.302513 21.00000 -1.20000 AFIX 0 O405 4 0.879519 0.869976 0.272037 21.00000 0.11286 0.07658 = 0.08004 -0.02269 -0.00394 -0.03058 C406 1 0.857321 0.832257 0.310101 21.00000 0.10589 0.07783 = 0.08760 -0.00577 0.00484 -0.04916 AFIX 137 H40J 2 0.848642 0.797610 0.290948 21.00000 -1.50000 H40K 2 0.815493 0.854953 0.331099 21.00000 -1.50000 H40L 2 0.891770 0.816926 0.335786 21.00000 -1.50000 AFIX 0 PART 2 SAME C404 > C406 C414 1 0.873663 0.936165 0.274354 -21.00000 0.10803 0.07510 = 0.07757 -0.02551 -0.00297 -0.02668 AFIX 23 H41C 2 0.872129 0.895708 0.260259 -21.00000 -1.20000 H41D 2 0.828984 0.965079 0.271857 -21.00000 -1.20000 AFIX 0 O415 4 0.889316 0.931113 0.328722 -21.00000 0.10602 0.07545 = 0.07407 -0.01589 -0.00452 -0.02793 C416 1 0.842617 0.909486 0.366565 -21.00000 0.11038 0.07898 = 0.07490 -0.00251 -0.00397 -0.04078 AFIX 137 H41E 2 0.865176 0.890613 0.398876 -21.00000 -1.50000 H41F 2 0.825782 0.878997 0.347957 -21.00000 -1.50000 H41G 2 0.804678 0.943931 0.378967 -21.00000 -1.50000 AFIX 0 PART 0 SAME C301 > C306 C501 1 0.973805 0.789168 0.607816 11.00000 0.06514 0.09886 = 0.06216 -0.02093 -0.01471 -0.01359 AFIX 137 H50C 2 1.007580 0.793022 0.577020 11.00000 -1.50000 H50D 2 0.928919 0.798811 0.594370 11.00000 -1.50000 H50E 2 0.984470 0.747094 0.622263 11.00000 -1.50000 AFIX 0 O502 4 0.974430 0.829317 0.649671 11.00000 0.08187 0.14659 = 0.06362 -0.00849 0.00050 -0.04096 C503 1 0.924305 0.833642 0.693853 11.00000 0.07399 0.13346 = 0.06285 -0.00068 -0.00033 -0.02651 AFIX 23 H50F 2 0.883129 0.827900 0.679028 11.00000 -1.20000 H50G 2 0.913387 0.875750 0.709093 11.00000 -1.20000 AFIX 0 C504 1 0.940723 0.788736 0.741472 11.00000 0.06306 0.10374 = 0.06744 0.00450 -0.00094 -0.02978 AFIX 23 H50H 2 0.899649 0.790868 0.767503 11.00000 -1.20000 H50I 2 0.956899 0.746408 0.726781 11.00000 -1.20000 AFIX 0 O505 4 0.990975 0.803732 0.769613 11.00000 0.05829 0.08242 = 0.06170 0.02105 -0.02342 -0.03148 C506 1 1.006978 0.766681 0.816256 11.00000 0.07972 0.13136 = 0.09383 0.05962 -0.01313 -0.02062 AFIX 137 H50J 2 1.043423 0.778107 0.833242 11.00000 -1.50000 H50K 2 1.021722 0.723580 0.804790 11.00000 -1.50000 H50L 2 0.967002 0.772399 0.843414 11.00000 -1.50000 AFIX 0 SAME C301 > C306 C601 1 0.751261 0.614788 0.592287 11.00000 0.15683 0.12830 = 0.20097 0.06616 -0.03551 -0.10189 AFIX 137 H60A 2 0.739540 0.605457 0.631427 11.00000 -1.50000 H60B 2 0.786750 0.580585 0.575691 11.00000 -1.50000 H60C 2 0.711180 0.620895 0.571961 11.00000 -1.50000 AFIX 0 O602 4 0.774784 0.668753 0.589087 11.00000 0.11439 0.12340 = 0.11091 0.04270 -0.04580 -0.02545 C603 1 0.754008 0.699833 0.543726 11.00000 0.06803 0.08009 = 0.09492 0.02989 -0.03232 -0.01448 AFIX 23 H60D 2 0.704141 0.709017 0.545294 11.00000 -1.20000 H60E 2 0.773382 0.674902 0.510038 11.00000 -1.20000 AFIX 0 C604 1 0.776567 0.759022 0.540789 11.00000 0.06970 0.07297 = 0.08272 0.01779 -0.01827 -0.00402 AFIX 23 H60F 2 0.751664 0.787471 0.570776 11.00000 -1.20000 H60G 2 0.825602 0.750924 0.544305 11.00000 -1.20000 AFIX 0 O605 4 0.761160 0.784137 0.486895 11.00000 0.09125 0.07317 = 0.08326 0.00483 -0.01578 -0.01881 C606 1 0.778758 0.841664 0.476964 11.00000 0.15403 0.06247 = 0.15355 -0.01527 -0.01105 -0.05323 AFIX 137 H60H 2 0.765791 0.857742 0.440443 11.00000 -1.50000 H60I 2 0.827613 0.835504 0.477637 11.00000 -1.50000 H60J 2 0.754873 0.870976 0.506040 11.00000 -1.50000 AFIX 0 SAME C301 > C306 C701 1 0.336818 0.785648 0.098104 10.50000 0.20751 0.06306 = 0.14732 0.05459 0.03907 -0.04889 AFIX 33 H70A 2 0.340799 0.747761 0.077546 10.50000 -1.50000 H70B 2 0.361065 0.811988 0.075952 10.50000 -1.50000 H70C 2 0.289035 0.807216 0.105314 10.50000 -1.50000 AFIX 0 O702 4 0.365691 0.770854 0.150515 10.50000 0.17126 0.05743 = 0.14543 0.03203 0.03093 -0.05304 C703 1 0.374317 0.813356 0.192194 10.50000 0.16661 0.07066 = 0.15597 0.01219 0.05176 -0.05102 AFIX 23 H70D 2 0.329926 0.842509 0.201650 10.50000 -1.20000 H70E 2 0.405167 0.837420 0.174517 10.50000 -1.20000 AFIX 0 C704 1 0.401271 0.787086 0.246556 10.50000 0.13591 0.07252 = 0.15387 -0.01066 0.04409 -0.05821 AFIX 23 H70F 2 0.366653 0.803780 0.277630 10.50000 -1.20000 H70G 2 0.407030 0.742106 0.246120 10.50000 -1.20000 AFIX 0 O705 4 0.455603 0.797315 0.256633 10.50000 0.14474 0.08231 = 0.17282 0.01941 0.06328 -0.05948 C706 1 0.490482 0.760262 0.298170 10.50000 0.17383 0.08596 = 0.15993 0.09489 0.04164 -0.00196 AFIX 33 H70H 2 0.537782 0.762457 0.294256 10.50000 -1.50000 H70I 2 0.488431 0.717651 0.293757 10.50000 -1.50000 H70J 2 0.469307 0.775102 0.335167 10.50000 -1.50000 AFIX 0 SAME C301 > C306 C801 1 0.490014 0.807477 0.095097 10.50000 0.11975 0.02535 = 0.04991 -0.02240 0.00194 -0.02417 AFIX 33 H80C 2 0.528141 0.775544 0.106660 10.50000 -1.50000 H80D 2 0.471150 0.792191 0.064312 10.50000 -1.50000 H80E 2 0.455139 0.818306 0.126609 10.50000 -1.50000 AFIX 0 O802 4 0.512002 0.858732 0.077783 10.50000 0.06985 0.09756 = 0.07044 -0.02354 -0.01325 0.01161 C803 1 0.490947 0.881888 0.028035 10.50000 0.07421 0.09649 = 0.07909 -0.02420 -0.01751 -0.00131 AFIX 23 H80F 2 0.442348 0.883202 0.028649 10.50000 -1.20000 H80G 2 0.515434 0.852866 -0.001671 10.50000 -1.20000 AFIX 0 C804 1 0.500131 0.945152 0.012013 10.50000 0.07950 0.09788 = 0.08897 -0.00790 -0.01270 -0.01212 AFIX 23 H80H 2 0.546368 0.947448 0.018073 10.50000 -1.20000 H80I 2 0.494149 0.952875 -0.027979 10.50000 -1.20000 AFIX 0 O805 4 0.453357 0.988921 0.043914 10.50000 0.09147 0.09898 = 0.09907 -0.01024 -0.02141 -0.01789 C806 1 0.450269 1.049737 0.028485 10.50000 0.09555 0.09991 = 0.10104 0.00640 -0.03964 -0.02167 AFIX 33 H80J 2 0.404564 1.075094 0.038771 10.50000 -1.50000 H80K 2 0.461362 1.052039 -0.011900 10.50000 -1.50000 H80L 2 0.482714 1.064753 0.047759 10.50000 -1.50000 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM SF1117 in P-1, FRANKE/MEYER, 2[Bis-mu-S2-{U((Ad_ArO)3N)}2].5 DME REM R1 = 0.0428 for 32834 Fo > 4sig(Fo) and 0.0680 for all 43190 data REM 2570 parameters refined using 417 restraints END WGHT 0.0413 32.5944 REM Highest difference peak 2.790, deepest hole -1.539, 1-sigma level 0.143 Q1 1 0.8000 0.8051 0.0331 11.00000 0.05 2.79 Q2 1 0.4247 0.8229 0.0817 11.00000 0.05 2.43 Q3 1 0.9963 0.7814 0.6591 11.00000 0.05 2.42 Q4 1 0.4591 0.7733 0.2292 11.00000 0.05 1.87 Q5 1 0.7408 0.2123 0.4222 11.00000 0.05 1.64 Q6 1 0.8524 0.7279 -0.0083 11.00000 0.05 1.57 Q7 1 0.4176 0.8188 0.2255 11.00000 0.05 1.53 Q8 1 0.7994 0.7218 0.5898 11.00000 0.05 1.51 Q9 1 0.3633 0.8607 0.2103 11.00000 0.05 1.49 Q10 1 0.6825 0.7974 -0.0108 11.00000 0.05 1.43 Q11 1 0.7405 0.7943 0.0568 11.00000 0.05 1.43 Q12 1 0.8365 0.2553 0.4797 11.00000 0.05 1.43 Q13 1 0.5247 0.7388 0.2861 11.00000 0.05 1.39 Q14 1 0.3450 0.7781 0.0140 11.00000 0.05 1.36 Q15 1 0.7012 0.6183 0.5539 11.00000 0.05 1.34 Q16 1 0.4026 0.7775 0.2758 11.00000 0.05 1.32 Q17 1 0.9397 0.7851 0.6965 11.00000 0.05 1.19 Q18 1 0.4606 0.7290 0.2857 11.00000 0.05 1.18 Q19 1 0.4889 0.7951 0.1435 11.00000 0.05 1.17 Q20 1 0.7397 0.6715 -0.0148 11.00000 0.05 1.15 ; #===END OF ALL DATA _database_code_depnum_ccdc_archive 'CCDC 965199'