# Electronic Supplementary Material (ESI) for Chemical Communications # 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_1DC96 _database_code_depnum_ccdc_archive 'CCDC 902705' #TrackingRef '14176_web_deposit_cif_file_0_SuzanneBart_1348421959.1dc96full.cif' # 5. CRYSTAL DATA _chemical_compound_source ? _exptl_crystal_description chunk _exptl_crystal_colour 1brown _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.23 _chemical_name_systematic ; ? ; _chemical_formula_sum 'C41 H54 N3 O1 U1' _chemical_formula_moiety 'C41 H54 N3 O1 U1' _chemical_formula_structural ? _chemical_formula_weight 842.94 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.08720(10) _cell_length_b 17.1526(3) _cell_length_c 20.6160(3) _cell_angle_alpha 69.3710(8) _cell_angle_beta 82.2600(8) _cell_angle_gamma 89.3760(6) _cell_volume 3632.99(9) _cell_measurement_reflns_used 72464 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27 _cell_formula_units_z 4 _exptl_crystal_density_diffrn 1.541 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' 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' U U -9.6767 9.6646 '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' _diffrn_radiation_type MO-K\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 4.503 _cell_measurement_temperature 150.00(2) _exptl_crystal_F_000 1684 # 6. DATA COLLECTION _diffrn_ambient_temperature 150.00(2) _diffrn_measurement_device_type Nonius_KappaCCD _diffrn_radiation_monochromator 'graphite 002' _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.1232 _exptl_absorpt_correction_T_max 0.3631 _diffrn_reflns_number 72464 _diffrn_measured_fraction_theta_max 0.9880 _diffrn_reflns_theta_full 25.0 _diffrn_measured_fraction_theta_full 0.9880 _reflns_number_total 17099 _reflns_number_gt 9935 _reflns_threshold_expression >2.0\s(I) _diffrn_reflns_av_sigmaI/netI 0.0515 _diffrn_reflns_av_R_equivalents 0.0460 _diffrn_reflns_theta_min 1.27 _diffrn_reflns_theta_max 27.86 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_max 27 _diffrn_special_details 'mosaicity from Denzo/Scalepack is 0.46' _diffrn_standards_number 0 _diffrn_standards_interval_time . _diffrn_standards_decay_% ? # 7. REFINEMENT DATA _refine_special_details ; Outlier data were removed using a local program based on the method of Prince and Nicholson. Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating R_factor_obs 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_R_factor_all 0.062 _refine_ls_R_factor_gt 0.023 _refine_ls_wR_factor_ref 0.046 _refine_ls_wR_factor_gt 0.042 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 17099 _refine_ls_number_parameters 854 _refine_ls_number_restraints 0 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_weighting_scheme 'calc ' _refine_ls_weighting_details '1/[\s^2^(Fo^2^)+(0.0082P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 ' _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.79 _refine_diff_density_min -0.75 _refine_ls_extinction_method none # 8. COMPUTING DATA _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _computing_structure_solution ; PATTY (DIRDIF, Beurskins, 2008) ; _computing_structure_refinement 'SHELX97 (Sheldrick, 2008)' _computing_molecular_graphics ; ORTEP (Johnson, 1976) PLATON (Spek, 2003) ; _computing_publication_material 'SHELX97(Sheldrick, 2008) and local programs' # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _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 0.203317(12) 0.475736(8) 0.197246(6) 0.01697(4) Uani 1 1 d . . . U2 -0.296884(12) -0.025263(8) 0.198637(6) 0.01600(4) Uani 1 1 d . . . O1 -0.1923(2) -0.12609(14) 0.29112(11) 0.0286(6) Uani 1 1 d . . . O2 0.0615(2) 0.37829(14) 0.29409(11) 0.0299(6) Uani 1 1 d . . . N1 -0.2234(2) 0.07215(16) 0.23820(12) 0.0205(6) Uani 1 1 d . . . N2 -0.4495(2) 0.05116(15) 0.21696(12) 0.0199(6) Uani 1 1 d . . . N3 -0.4659(2) -0.11195(15) 0.25689(12) 0.0201(6) Uani 1 1 d . . . N1B 0.1158(2) 0.57350(16) 0.23970(12) 0.0203(6) Uani 1 1 d . . . N2B 0.3504(2) 0.54519(16) 0.21780(13) 0.0227(6) Uani 1 1 d . . . N3B 0.3438(2) 0.38290(16) 0.25106(13) 0.0209(6) Uani 1 1 d . . . C1 -0.2139(3) 0.2255(2) 0.16778(17) 0.0307(8) Uani 1 1 d . . . C2 -0.2808(3) 0.1417(2) 0.19469(16) 0.0214(8) Uani 1 1 d . . . C3 -0.3934(3) 0.12978(19) 0.17899(15) 0.0205(7) Uani 1 1 d . . . C4 -0.4589(3) 0.1915(2) 0.12690(16) 0.0283(8) Uani 1 1 d . . . C5 -0.5648(3) 0.1607(2) 0.10969(17) 0.0326(9) Uani 1 1 d . . . C6 -0.6087(3) 0.0778(2) 0.13874(16) 0.0267(8) Uani 1 1 d . . . C7 -0.5394(3) 0.0187(2) 0.19062(15) 0.0214(7) Uani 1 1 d . . . C8 -0.5540(3) -0.0666(2) 0.21600(15) 0.0225(7) Uani 1 1 d . . . C9 -0.6569(3) -0.1127(2) 0.20346(17) 0.0330(9) Uani 1 1 d . . . C10 -0.5123(3) -0.1811(2) 0.31896(16) 0.0213(8) Uani 1 1 d . . . C11 -0.4766(3) -0.2615(2) 0.32669(16) 0.0252(8) Uani 1 1 d . . . C12 -0.5183(3) -0.3267(2) 0.38928(16) 0.0279(8) Uani 1 1 d . . . C13 -0.5937(3) -0.3144(2) 0.44241(16) 0.0320(9) Uani 1 1 d . . . C14 -0.6278(3) -0.2338(2) 0.43356(17) 0.0347(9) Uani 1 1 d . . . C15 -0.5892(3) -0.1664(2) 0.37269(17) 0.0283(9) Uani 1 1 d . . . C16 -0.1634(3) 0.08387(19) 0.29138(15) 0.0214(7) Uani 1 1 d . . . C17 -0.2329(3) 0.1038(2) 0.34549(16) 0.0246(8) Uani 1 1 d . . . C18 -0.1756(3) 0.1109(2) 0.39947(16) 0.0298(8) Uani 1 1 d . . . C19 -0.0525(4) 0.0975(2) 0.40221(16) 0.0341(9) Uani 1 1 d . . . C20 0.0132(3) 0.0775(2) 0.34971(17) 0.0307(8) Uani 1 1 d . . . C21 -0.0396(3) 0.0703(2) 0.29394(16) 0.0242(8) Uani 1 1 d . . . C22 -0.1815(3) -0.10236(19) 0.10543(15) 0.0201(7) Uani 1 1 d . . . C23 -0.2821(3) -0.0586(2) 0.07638(16) 0.0216(9) Uani 1 1 d . . . C24 -0.2533(3) 0.0280(2) 0.05579(15) 0.0206(8) Uani 1 1 d . . . C25 -0.1351(3) 0.03706(19) 0.07112(14) 0.0206(7) Uani 1 1 d . . . C26 -0.0909(3) -0.0430(2) 0.10176(14) 0.0210(7) Uani 1 1 d . . . C27 -0.0902(4) -0.1797(2) 0.29656(19) 0.0410(11) Uani 1 1 d . . . C28 -0.0310(4) -0.1719(3) 0.3564(2) 0.0554(13) Uani 1 1 d . . . C29 -0.1372(4) -0.1465(3) 0.40185(19) 0.0506(12) Uani 1 1 d . . . C2B 0.1963(3) 0.6410(2) 0.19834(17) 0.0227(9) Uani 1 1 d . . . C30 -0.2422(3) -0.1349(2) 0.36176(16) 0.0375(10) Uani 1 1 d . . . C3B 0.3159(3) 0.62712(19) 0.18259(15) 0.0203(7) Uani 1 1 d . . . C4B 0.4104(3) 0.6872(2) 0.13359(17) 0.0296(8) Uani 1 1 d . . . C5B 0.5244(3) 0.6546(2) 0.11716(17) 0.0327(9) Uani 1 1 d . . . C6B 0.5511(3) 0.5711(2) 0.14402(16) 0.0285(8) Uani 1 1 d . . . C7B 0.4537(3) 0.5121(2) 0.19247(16) 0.0228(7) Uani 1 1 d . . . C8B 0.4530(3) 0.4270(2) 0.21491(15) 0.0240(8) Uani 1 1 d . . . C9B 0.5630(3) 0.3787(2) 0.20235(18) 0.0341(9) Uani 1 1 d . . . C10B 0.3536(3) 0.3094(2) 0.31103(16) 0.0229(8) Uani 1 1 d . . . C11A -0.3986(3) -0.2806(2) 0.26878(16) 0.0320(9) Uani 1 1 d . . . C11B 0.3200(3) 0.2308(2) 0.31224(16) 0.0253(8) Uani 1 1 d . . . C11C 0.2757(3) 0.2186(2) 0.25080(16) 0.0332(9) Uani 1 1 d . . . C12B 0.3285(3) 0.1614(2) 0.37232(16) 0.0285(8) Uani 1 1 d . . . C13A -0.6426(3) -0.3858(2) 0.50841(17) 0.0472(11) Uani 1 1 d . . . C13B 0.3693(3) 0.1683(2) 0.43034(17) 0.0317(9) Uani 1 1 d . . . C13C 0.3818(4) 0.0899(2) 0.49385(17) 0.0474(11) Uani 1 1 d . . . C14B 0.4012(3) 0.2464(2) 0.42842(16) 0.0344(9) Uani 1 1 d . . . C15A -0.6276(3) -0.0803(2) 0.36680(18) 0.0404(10) Uani 1 1 d . . . C15B 0.3954(3) 0.3182(2) 0.36930(17) 0.0298(8) Uani 1 1 d . . . C15C 0.4296(4) 0.4023(2) 0.36970(18) 0.0393(10) Uani 1 1 d . . . C16B 0.0332(3) 0.58231(18) 0.29502(15) 0.0210(7) Uani 1 1 d . . . C17A -0.3663(3) 0.1172(2) 0.34687(17) 0.0346(9) Uani 1 1 d . . . C17B 0.0787(3) 0.5987(2) 0.35067(16) 0.0256(8) Uani 1 1 d . . . C17C 0.2125(3) 0.6115(2) 0.34844(18) 0.0361(10) Uani 1 1 d . . . C18B -0.0030(3) 0.6011(2) 0.40697(16) 0.0307(8) Uani 1 1 d . . . C19A 0.0086(4) 0.1083(2) 0.46064(18) 0.0481(12) Uani 1 1 d . . . C19B -0.1270(3) 0.5889(2) 0.41211(16) 0.0309(9) Uani 1 1 d . . . C19C -0.2129(4) 0.5932(2) 0.47418(18) 0.0452(10) Uani 1 1 d . . . C20B -0.1697(3) 0.5734(2) 0.35729(16) 0.0287(8) Uani 1 1 d . . . C21A 0.0378(3) 0.0516(2) 0.23644(18) 0.0362(9) Uani 1 1 d . . . C21B -0.0924(3) 0.57056(19) 0.29926(16) 0.0235(7) Uani 1 1 d . . . C21C -0.1458(3) 0.5561(2) 0.24072(16) 0.0295(8) Uani 1 1 d . . . C22A -0.1678(3) -0.1950(2) 0.12560(17) 0.0295(8) Uani 1 1 d . . . C22B 0.1322(3) 0.4056(2) 0.10035(15) 0.0231(8) Uani 1 1 d . . . C22C 0.1082(3) 0.3136(2) 0.11704(17) 0.0334(9) Uani 1 1 d . . . C23A -0.3951(3) -0.0964(2) 0.06424(17) 0.0343(9) Uani 1 1 d . . . C23B 0.2463(3) 0.4485(2) 0.07258(16) 0.0212(8) Uani 1 1 d . . . C23C 0.3651(3) 0.4120(2) 0.05761(17) 0.0315(8) Uani 1 1 d . . . C24A -0.3259(3) 0.0975(2) 0.01234(15) 0.0320(9) Uani 1 1 d . . . C24B 0.2260(3) 0.5350(2) 0.05480(16) 0.0229(9) Uani 1 1 d . . . C24C 0.3196(3) 0.6044(2) 0.01554(16) 0.0304(8) Uani 1 1 d . . . C25A -0.0636(3) 0.1187(2) 0.05110(16) 0.0300(8) Uani 1 1 d . . . C25B 0.1008(3) 0.5450(2) 0.07191(15) 0.0233(8) Uani 1 1 d . . . C25C 0.0377(3) 0.6265(2) 0.05624(17) 0.0366(9) Uani 1 1 d . . . C26A 0.0396(3) -0.0599(2) 0.11263(16) 0.0272(8) Uani 1 1 d . . . C26B 0.0427(3) 0.4651(2) 0.09972(15) 0.0236(8) Uani 1 1 d . . . C26C -0.0935(3) 0.4478(2) 0.11215(17) 0.0333(9) Uani 1 1 d . . . C27B -0.0431(4) 0.3260(2) 0.29918(19) 0.0383(10) Uani 1 1 d . . . C28B -0.1306(4) 0.3341(3) 0.3599(2) 0.0614(14) Uani 1 1 d . . . C29B -0.0430(4) 0.3557(3) 0.40678(19) 0.0504(11) Uani 1 1 d . . . C30B 0.0794(3) 0.3672(2) 0.36491(16) 0.0405(10) Uani 1 1 d . . . C999 0.1460(3) 0.72685(19) 0.17412(17) 0.0312(8) Uani 1 1 d . . . H4 -0.4326 0.2472 0.1065 0.034 Uiso 1 1 calc R . . H5 -0.6074 0.1982 0.0770 0.039 Uiso 1 1 calc R . . H6 -0.6782 0.0604 0.1261 0.032 Uiso 1 1 calc R . . H12 -0.4937 -0.3804 0.3947 0.034 Uiso 1 1 calc R . . H14 -0.6784 -0.2243 0.4696 0.042 Uiso 1 1 calc R . . H18 -0.2213 0.1251 0.4347 0.036 Uiso 1 1 calc R . . H1A -0.2567 0.2648 0.1337 0.046 Uiso 1 1 calc R . . H1B -0.1331 0.2205 0.1465 0.046 Uiso 1 1 calc R . . H1C -0.2094 0.2445 0.2060 0.046 Uiso 1 1 calc R . . H20 0.0958 0.0682 0.3510 0.037 Uiso 1 1 calc R . . H4B 0.3960 0.7437 0.1144 0.036 Uiso 1 1 calc R . . H5B 0.5847 0.6917 0.0865 0.039 Uiso 1 1 calc R . . H6B 0.6272 0.5527 0.1322 0.034 Uiso 1 1 calc R . . H9A -0.7093 -0.1393 0.2468 0.049 Uiso 1 1 calc R . . H9B -0.6250 -0.1541 0.1851 0.049 Uiso 1 1 calc R . . H9C -0.7025 -0.0742 0.1705 0.049 Uiso 1 1 calc R . . H11A 0.2944 0.1638 0.2509 0.050 Uiso 1 1 calc R . . H11B 0.3151 0.2595 0.2083 0.050 Uiso 1 1 calc R . . H11C 0.1892 0.2248 0.2538 0.050 Uiso 1 1 calc R . . H11D -0.4169 -0.2436 0.2243 0.048 Uiso 1 1 calc R . . H11E -0.4150 -0.3372 0.2732 0.048 Uiso 1 1 calc R . . H11F -0.3142 -0.2731 0.2720 0.048 Uiso 1 1 calc R . . H12B 0.3059 0.1089 0.3732 0.034 Uiso 1 1 calc R . . H13A 0.4348 0.1024 0.5224 0.071 Uiso 1 1 calc R . . H13B 0.4153 0.0467 0.4783 0.071 Uiso 1 1 calc R . . H13C 0.3031 0.0716 0.5208 0.071 Uiso 1 1 calc R . . H13D -0.7213 -0.4044 0.5038 0.071 Uiso 1 1 calc R . . H13E -0.6496 -0.3675 0.5477 0.071 Uiso 1 1 calc R . . H13F -0.5880 -0.4310 0.5156 0.071 Uiso 1 1 calc R . . H14B 0.4275 0.2518 0.4677 0.041 Uiso 1 1 calc R . . H15A 0.5119 0.4175 0.3473 0.059 Uiso 1 1 calc R . . H15B 0.4230 0.4004 0.4171 0.059 Uiso 1 1 calc R . . H15C 0.3758 0.4427 0.3449 0.059 Uiso 1 1 calc R . . H15D -0.6572 -0.0796 0.4125 0.061 Uiso 1 1 calc R . . H15E -0.6910 -0.0646 0.3378 0.061 Uiso 1 1 calc R . . H15F -0.5591 -0.0417 0.3463 0.061 Uiso 1 1 calc R . . H17A 0.2389 0.6655 0.3150 0.054 Uiso 1 1 calc R . . H17B 0.2552 0.5694 0.3350 0.054 Uiso 1 1 calc R . . H17C 0.2293 0.6078 0.3939 0.054 Uiso 1 1 calc R . . H17D -0.4020 0.1124 0.3933 0.052 Uiso 1 1 calc R . . H17E -0.4038 0.0760 0.3335 0.052 Uiso 1 1 calc R . . H17F -0.3791 0.1718 0.3147 0.052 Uiso 1 1 calc R . . H18B 0.0275 0.6116 0.4431 0.037 Uiso 1 1 calc R . . H19A -0.1952 0.5502 0.5160 0.068 Uiso 1 1 calc R . . H19B -0.2954 0.5855 0.4676 0.068 Uiso 1 1 calc R . . H19C -0.2026 0.6467 0.4783 0.068 Uiso 1 1 calc R . . H19D 0.0695 0.0676 0.4732 0.072 Uiso 1 1 calc R . . H19E -0.0514 0.1011 0.5007 0.072 Uiso 1 1 calc R . . H19F 0.0461 0.1632 0.4448 0.072 Uiso 1 1 calc R . . H20B -0.2530 0.5646 0.3595 0.034 Uiso 1 1 calc R . . H21A -0.2311 0.5416 0.2549 0.044 Uiso 1 1 calc R . . H21B -0.1052 0.5115 0.2300 0.044 Uiso 1 1 calc R . . H21C -0.1351 0.6060 0.2000 0.044 Uiso 1 1 calc R . . H21D 0.0558 0.1021 0.1966 0.054 Uiso 1 1 calc R . . H21E -0.0051 0.0122 0.2235 0.054 Uiso 1 1 calc R . . H21F 0.1124 0.0285 0.2523 0.054 Uiso 1 1 calc R . . H22A 0.0614 0.3060 0.0836 0.050 Uiso 1 1 calc R . . H22B 0.0635 0.2896 0.1632 0.050 Uiso 1 1 calc R . . H22C 0.1842 0.2867 0.1149 0.050 Uiso 1 1 calc R . . H22D -0.2440 -0.2210 0.1256 0.044 Uiso 1 1 calc R . . H22E -0.1440 -0.2172 0.1715 0.044 Uiso 1 1 calc R . . H22F -0.1065 -0.2058 0.0926 0.044 Uiso 1 1 calc R . . H23A 0.3735 0.4101 0.0112 0.047 Uiso 1 1 calc R . . H23B 0.3676 0.3566 0.0910 0.047 Uiso 1 1 calc R . . H23C 0.4306 0.4459 0.0610 0.047 Uiso 1 1 calc R . . H23D -0.4602 -0.0585 0.0616 0.051 Uiso 1 1 calc R . . H23E -0.4179 -0.1478 0.1022 0.051 Uiso 1 1 calc R . . H23F -0.3793 -0.1069 0.0212 0.051 Uiso 1 1 calc R . . H24A 0.3945 0.5918 0.0350 0.046 Uiso 1 1 calc R . . H24B 0.2905 0.6557 0.0195 0.046 Uiso 1 1 calc R . . H24C 0.3334 0.6100 -0.0329 0.046 Uiso 1 1 calc R . . H24D -0.3101 0.1019 -0.0358 0.048 Uiso 1 1 calc R . . H24E -0.3025 0.1492 0.0163 0.048 Uiso 1 1 calc R . . H24F -0.4112 0.0855 0.0290 0.048 Uiso 1 1 calc R . . H25A -0.0442 0.6189 0.0485 0.055 Uiso 1 1 calc R . . H25B 0.0810 0.6674 0.0151 0.055 Uiso 1 1 calc R . . H25C 0.0359 0.6451 0.0951 0.055 Uiso 1 1 calc R . . H25D -0.0144 0.1157 0.0867 0.045 Uiso 1 1 calc R . . H25E -0.1189 0.1632 0.0465 0.045 Uiso 1 1 calc R . . H25F -0.0121 0.1290 0.0074 0.045 Uiso 1 1 calc R . . H26A -0.1326 0.4825 0.1357 0.050 Uiso 1 1 calc R . . H26B -0.1114 0.3902 0.1405 0.050 Uiso 1 1 calc R . . H26C -0.1229 0.4596 0.0681 0.050 Uiso 1 1 calc R . . H26D 0.0901 -0.0443 0.0680 0.041 Uiso 1 1 calc R . . H26E 0.0470 -0.1182 0.1381 0.041 Uiso 1 1 calc R . . H26F 0.0651 -0.0280 0.1387 0.041 Uiso 1 1 calc R . . H27A -0.0208 0.2686 0.3088 0.046 Uiso 1 1 calc R . . H27B -0.0793 0.3453 0.2562 0.046 Uiso 1 1 calc R . . H27C -0.0336 -0.1616 0.2534 0.049 Uiso 1 1 calc R . . H27D -0.1173 -0.2369 0.3068 0.049 Uiso 1 1 calc R . . H28A -0.1771 0.2824 0.3858 0.074 Uiso 1 1 calc R . . H28B -0.1864 0.3785 0.3434 0.074 Uiso 1 1 calc R . . H28C 0.0343 -0.1294 0.3391 0.066 Uiso 1 1 calc R . . H28D 0.0014 -0.2244 0.3831 0.066 Uiso 1 1 calc R . . H29A -0.0666 0.4062 0.4153 0.060 Uiso 1 1 calc R . . H29B -0.0446 0.3104 0.4514 0.060 Uiso 1 1 calc R . . H29C -0.1562 -0.1900 0.4475 0.061 Uiso 1 1 calc R . . H29D -0.1159 -0.0952 0.4082 0.061 Uiso 1 1 calc R . . H30A 0.1220 0.4158 0.3659 0.049 Uiso 1 1 calc R . . H30B 0.1272 0.3188 0.3837 0.049 Uiso 1 1 calc R . . H30C -0.2988 -0.1828 0.3820 0.045 Uiso 1 1 calc R . . H30D -0.2851 -0.0855 0.3624 0.045 Uiso 1 1 calc R . . H99A 0.2028 0.7640 0.1371 0.047 Uiso 1 1 calc R . . H99B 0.1331 0.7467 0.2125 0.047 Uiso 1 1 calc R . . H99C 0.0700 0.7245 0.1573 0.047 Uiso 1 1 calc R . . H9B1 0.6239 0.4161 0.1685 0.051 Uiso 1 1 calc R . . H9B2 0.5394 0.3368 0.1851 0.051 Uiso 1 1 calc R . . H9B3 0.5954 0.3526 0.2455 0.051 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 U1 0.01792(8) 0.01743(8) 0.01531(7) 0.00225(7) -0.00362(6) -0.00506(6) U2 0.01486(8) 0.01724(8) 0.01588(7) -0.00056(6) -0.00185(6) -0.00591(6) O1 0.0312(15) 0.0306(14) 0.0237(12) 0.0063(11) -0.0092(11) -0.0074(11) O2 0.0340(15) 0.0262(13) 0.0227(12) -0.0038(11) 0.0016(10) -0.0020(11) N1 0.0185(15) 0.0226(15) 0.0233(13) 0.0014(12) -0.0068(11) -0.0103(12) N2 0.0158(14) 0.0205(14) 0.0246(13) -0.0019(12) -0.0047(11) -0.0087(12) N3 0.0205(15) 0.0188(14) 0.0191(13) -0.0011(12) -0.0006(11) -0.0053(12) N1B 0.0173(15) 0.0208(14) 0.0219(13) 0.0015(12) -0.0049(11) -0.0055(12) N2B 0.0181(15) 0.0200(14) 0.0283(14) 0.0004(12) -0.0026(12) -0.0065(12) N3B 0.0220(16) 0.0182(14) 0.0227(14) 0.0034(12) -0.0087(12) -0.0057(12) C1 0.028(2) 0.0234(19) 0.038(2) -0.0033(16) -0.0042(16) -0.0076(16) C2 0.024(2) 0.0161(19) 0.0222(17) -0.0046(16) 0.0010(15) -0.0065(15) C3 0.0207(18) 0.0219(17) 0.0230(16) 0.0030(14) -0.0027(13) -0.0131(14) C4 0.032(2) 0.0202(18) 0.0324(18) 0.0043(16) -0.0098(16) -0.0064(15) C5 0.035(2) 0.038(2) 0.0278(18) 0.0197(18) -0.0118(16) -0.0143(17) C6 0.0160(18) 0.037(2) 0.0288(17) 0.0021(16) -0.0082(14) -0.0122(16) C7 0.0156(17) 0.0283(18) 0.0224(16) 0.0029(14) -0.0022(13) -0.0119(14) C8 0.0183(18) 0.0280(18) 0.0241(16) -0.0020(15) 0.0015(13) -0.0144(14) C9 0.026(2) 0.038(2) 0.039(2) -0.0067(17) -0.0068(16) -0.0167(17) C10 0.0178(18) 0.0267(19) 0.0184(16) -0.0052(15) -0.0033(14) -0.0063(15) C11 0.0173(18) 0.032(2) 0.0247(17) -0.0062(15) -0.0040(14) -0.0073(15) C12 0.026(2) 0.0239(18) 0.0312(18) -0.0061(15) -0.0085(15) -0.0040(15) C13 0.026(2) 0.043(2) 0.0221(17) -0.0100(18) -0.0068(15) -0.0036(16) C14 0.028(2) 0.053(3) 0.0230(17) -0.0094(19) 0.0043(15) -0.0157(17) C15 0.024(2) 0.031(2) 0.0309(19) -0.0086(17) 0.0003(16) -0.0135(17) C16 0.0237(19) 0.0147(16) 0.0229(16) -0.0034(14) -0.0030(14) -0.0029(13) C17 0.025(2) 0.0190(18) 0.0282(17) -0.0073(16) -0.0031(15) -0.0071(15) C18 0.037(2) 0.031(2) 0.0220(17) -0.0035(17) -0.0011(15) -0.0103(15) C19 0.048(3) 0.030(2) 0.0214(17) -0.0122(18) -0.0126(17) -0.0021(16) C20 0.025(2) 0.030(2) 0.0359(19) -0.0011(16) -0.0124(16) -0.0070(16) C21 0.0240(19) 0.0218(18) 0.0249(17) -0.0032(15) -0.0051(14) -0.0052(14) C22 0.0196(18) 0.0240(18) 0.0179(16) 0.0003(14) 0.0036(13) -0.0109(14) C23 0.019(2) 0.028(2) 0.0173(16) -0.0023(16) 0.0003(14) -0.0084(15) C24 0.0182(19) 0.029(2) 0.0117(16) 0.0061(16) -0.0003(13) -0.0044(15) C25 0.0228(18) 0.0232(17) 0.0134(15) -0.0021(14) 0.0033(13) -0.0058(13) C26 0.0197(18) 0.0277(18) 0.0157(15) 0.0016(15) 0.0011(13) -0.0092(14) C27 0.047(3) 0.041(2) 0.040(2) 0.019(2) -0.014(2) -0.0179(19) C28 0.046(3) 0.052(3) 0.076(3) 0.010(2) -0.036(3) -0.023(2) C29 0.056(3) 0.060(3) 0.038(2) 0.000(2) -0.023(2) -0.014(2) C2B 0.028(2) 0.018(2) 0.0251(18) 0.0039(16) -0.0094(15) -0.0095(16) C30 0.041(2) 0.046(2) 0.0230(18) 0.0060(19) -0.0093(16) -0.0080(17) C3B 0.0204(19) 0.0202(17) 0.0217(16) -0.0012(14) -0.0039(13) -0.0087(14) C4B 0.026(2) 0.0197(18) 0.0372(19) -0.0009(15) 0.0009(16) -0.0052(15) C5B 0.025(2) 0.043(2) 0.0292(18) -0.0185(17) 0.0036(15) -0.0143(17) C6B 0.0164(18) 0.035(2) 0.0295(18) 0.0002(16) -0.0001(14) -0.0066(16) C7B 0.0164(18) 0.0288(19) 0.0264(17) 0.0006(15) -0.0065(14) -0.0123(15) C8B 0.0210(19) 0.0312(19) 0.0210(16) 0.0062(15) -0.0055(14) -0.0099(15) C9B 0.027(2) 0.035(2) 0.041(2) 0.0088(17) -0.0004(16) -0.0164(17) C10B 0.0169(19) 0.0265(19) 0.0233(17) 0.0092(16) -0.0039(14) -0.0063(15) C11A 0.035(2) 0.0252(19) 0.0338(19) 0.0026(17) -0.0042(16) -0.0080(16) C11B 0.0187(18) 0.0290(19) 0.0259(17) 0.0055(15) 0.0018(14) -0.0089(15) C11C 0.044(2) 0.028(2) 0.0278(18) 0.0022(17) -0.0018(16) -0.0108(16) C12B 0.025(2) 0.0221(18) 0.0321(18) 0.0076(15) -0.0012(15) -0.0037(15) C13A 0.040(3) 0.059(3) 0.0276(19) -0.017(2) -0.0052(17) 0.0034(19) C13B 0.023(2) 0.034(2) 0.0291(18) 0.0120(17) 0.0026(15) -0.0019(16) C13C 0.049(3) 0.048(3) 0.028(2) 0.017(2) -0.0011(18) 0.0064(18) C14B 0.030(2) 0.051(3) 0.0227(17) 0.0160(19) -0.0087(15) -0.0125(17) C15A 0.046(3) 0.045(2) 0.034(2) -0.003(2) 0.0085(17) -0.0220(18) C15B 0.027(2) 0.034(2) 0.0290(18) 0.0086(17) -0.0068(15) -0.0118(17) C15C 0.048(3) 0.044(2) 0.033(2) 0.009(2) -0.0168(18) -0.0182(18) C16B 0.0219(18) 0.0142(16) 0.0248(16) 0.0038(14) -0.0027(14) -0.0049(13) C17A 0.027(2) 0.047(2) 0.0335(19) -0.002(2) 0.0059(17) -0.0215(18) C17B 0.027(2) 0.0232(19) 0.0297(18) 0.0013(16) -0.0081(16) -0.0111(15) C17C 0.031(2) 0.052(3) 0.0312(19) 0.000(2) -0.0083(18) -0.0202(19) C18B 0.043(2) 0.029(2) 0.0250(17) 0.0014(17) -0.0082(16) -0.0135(15) C19A 0.060(3) 0.051(3) 0.035(2) -0.016(2) -0.022(2) -0.012(2) C19B 0.040(2) 0.0243(19) 0.0232(17) 0.0080(17) 0.0020(15) -0.0042(15) C19C 0.049(3) 0.048(3) 0.034(2) 0.000(2) 0.0090(18) -0.0151(19) C20B 0.0219(19) 0.0221(18) 0.0361(19) 0.0010(15) 0.0025(15) -0.0052(16) C21A 0.019(2) 0.050(2) 0.050(2) 0.0029(18) -0.0098(17) -0.028(2) C21B 0.0253(19) 0.0181(17) 0.0260(17) 0.0019(14) -0.0026(14) -0.0068(14) C21C 0.0228(19) 0.035(2) 0.0322(18) 0.0021(16) -0.0051(15) -0.0128(16) C22A 0.027(2) 0.0282(19) 0.0321(18) -0.0020(16) 0.0021(15) -0.0119(16) C22B 0.026(2) 0.0279(19) 0.0182(16) -0.0009(16) -0.0073(14) -0.0097(15) C22C 0.036(2) 0.035(2) 0.0356(19) -0.0024(18) -0.0109(17) -0.0179(17) C23A 0.030(2) 0.045(2) 0.0313(19) -0.0028(18) -0.0061(16) -0.0165(18) C23B 0.023(2) 0.030(2) 0.0132(16) 0.0001(16) -0.0046(14) -0.0096(15) C23C 0.031(2) 0.039(2) 0.0262(18) 0.0013(17) -0.0003(16) -0.0157(16) C24A 0.032(2) 0.040(2) 0.0204(17) 0.0099(17) -0.0053(15) -0.0050(16) C24B 0.024(2) 0.027(2) 0.0162(17) -0.0074(17) -0.0043(14) -0.0046(16) C24C 0.028(2) 0.034(2) 0.0229(17) -0.0059(17) -0.0009(15) -0.0039(15) C25A 0.032(2) 0.029(2) 0.0237(17) -0.0066(16) 0.0039(15) -0.0057(15) C25B 0.0267(19) 0.0280(19) 0.0153(15) 0.0046(15) -0.0087(14) -0.0057(14) C25C 0.041(2) 0.039(2) 0.0272(18) 0.0143(19) -0.0118(16) -0.0064(17) C26A 0.0208(19) 0.0306(19) 0.0297(18) 0.0020(15) -0.0009(14) -0.0111(15) C26B 0.0241(19) 0.0322(19) 0.0156(15) -0.0051(15) -0.0076(13) -0.0080(14) C26C 0.025(2) 0.047(2) 0.0309(18) -0.0010(18) -0.0069(15) -0.0163(17) C27B 0.040(3) 0.033(2) 0.038(2) -0.0077(19) 0.0041(19) -0.0106(19) C28B 0.046(3) 0.052(3) 0.072(3) -0.004(2) 0.015(2) -0.012(3) C29B 0.059(3) 0.046(3) 0.039(2) 0.008(2) 0.010(2) -0.012(2) C30B 0.043(2) 0.048(2) 0.0243(18) -0.005(2) -0.0010(17) -0.0073(18) C999 0.029(2) 0.0201(18) 0.041(2) 0.0031(16) -0.0071(16) -0.0056(16) # 10. MOLECULAR GEOMETRY _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_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag U1 N2B 2.201(3) . . ? U1 N1B 2.300(3) . . ? U1 N3B 2.315(2) . . ? U1 O2 2.472(2) . . ? U1 C24B 2.725(3) . . ? U1 C23B 2.750(3) . . ? U1 C3B 2.794(3) . . ? U1 C25B 2.825(3) . . ? U1 C7B 2.833(3) . . ? U1 C2B 2.842(3) . . ? U1 C22B 2.863(3) . . ? U1 C26B 2.912(3) . . ? U2 N2 2.203(3) . . ? U2 N1 2.300(3) . . ? U2 N3 2.315(2) . . ? U2 O1 2.490(2) . . ? U2 C24 2.733(3) . . ? U2 C23 2.759(3) . . ? U2 C3 2.771(3) . . ? U2 C7 2.796(3) . . ? U2 C25 2.839(3) . . ? U2 C2 2.843(3) . . ? U2 C22 2.858(3) . . ? U2 C8 2.889(3) . . ? O1 C30 1.442(4) . . ? O1 C27 1.442(4) . . ? O2 C27B 1.444(4) . . ? O2 C30B 1.445(4) . . ? N1 C2 1.420(4) . . ? N1 C16 1.428(4) . . ? N2 C3 1.400(4) . . ? N2 C7 1.404(4) . . ? N3 C8 1.419(4) . . ? N3 C10 1.441(4) . . ? N1B C2B 1.410(4) . . ? N1B C16B 1.414(4) . . ? N2B C7B 1.392(4) . . ? N2B C3B 1.412(4) . . ? N3B C8B 1.406(4) . . ? N3B C10B 1.437(4) . . ? C1 C2 1.508(4) . . ? C1 H1A 0.9600 . . ? C1 H1B 0.9600 . . ? C1 H1C 0.9600 . . ? C2 C3 1.366(4) . . ? C3 C4 1.481(4) . . ? C4 C5 1.429(5) . . ? C4 H4 0.9300 . . ? C5 C6 1.397(5) . . ? C5 H5 0.9300 . . ? C6 C7 1.483(4) . . ? C6 H6 0.9300 . . ? C7 C8 1.372(4) . . ? C8 C9 1.496(4) . . ? C9 H9A 0.9600 . . ? C9 H9B 0.9600 . . ? C9 H9C 0.9600 . . ? C10 C11 1.390(5) . . ? C10 C15 1.399(5) . . ? C11 C12 1.401(4) . . ? C11 C11A 1.508(5) . . ? C12 C13 1.362(5) . . ? C12 H12 0.9300 . . ? C13 C14 1.384(5) . . ? C13 C13A 1.513(4) . . ? C14 C15 1.392(4) . . ? C14 H14 0.9300 . . ? C15 C15A 1.500(5) . . ? C16 C21 1.394(4) . . ? C16 C17 1.409(5) . . ? C17 C18 1.395(4) . . ? C17 C17A 1.493(5) . . ? C18 C19 1.387(5) . . ? C18 H18 0.9300 . . ? C19 C20 1.365(5) . . ? C19 C19A 1.525(4) . . ? C20 C21 1.400(4) . . ? C20 H20 0.9300 . . ? C21 C21A 1.494(5) . . ? C22 C26 1.413(4) . . ? C22 C23 1.418(4) . . ? C22 C22A 1.505(4) . . ? C23 C24 1.421(5) . . ? C23 C23A 1.506(4) . . ? C24 C25 1.411(4) . . ? C24 C24A 1.514(4) . . ? C25 C26 1.409(4) . . ? C25 C25A 1.513(4) . . ? C26 C26A 1.504(4) . . ? C27 C28 1.520(5) . . ? C27 H27C 0.9700 . . ? C27 H27D 0.9700 . . ? C28 C29 1.559(6) . . ? C28 H28C 0.9700 . . ? C28 H28D 0.9700 . . ? C29 C30 1.489(4) . . ? C29 H29C 0.9700 . . ? C29 H29D 0.9700 . . ? C2B C3B 1.360(5) . . ? C2B C999 1.507(4) . . ? C30 H30C 0.9700 . . ? C30 H30D 0.9700 . . ? C3B C4B 1.478(4) . . ? C4B C5B 1.424(5) . . ? C4B H4B 0.9300 . . ? C5B C6B 1.386(5) . . ? C5B H5B 0.9300 . . ? C6B C7B 1.486(4) . . ? C6B H6B 0.9300 . . ? C7B C8B 1.367(4) . . ? C8B C9B 1.511(4) . . ? C9B H9B1 0.9600 . . ? C9B H9B2 0.9600 . . ? C9B H9B3 0.9600 . . ? C10B C11B 1.394(5) . . ? C10B C15B 1.399(4) . . ? C11A H11D 0.9600 . . ? C11A H11E 0.9600 . . ? C11A H11F 0.9600 . . ? C11B C12B 1.396(4) . . ? C11B C11C 1.499(4) . . ? C11C H11A 0.9600 . . ? C11C H11B 0.9600 . . ? C11C H11C 0.9600 . . ? C12B C13B 1.377(5) . . ? C12B H12B 0.9300 . . ? C13A H13D 0.9600 . . ? C13A H13E 0.9600 . . ? C13A H13F 0.9600 . . ? C13B C14B 1.376(5) . . ? C13B C13C 1.531(4) . . ? C13C H13A 0.9600 . . ? C13C H13B 0.9600 . . ? C13C H13C 0.9600 . . ? C14B C15B 1.402(4) . . ? C14B H14B 0.9300 . . ? C15A H15D 0.9600 . . ? C15A H15E 0.9600 . . ? C15A H15F 0.9600 . . ? C15B C15C 1.499(5) . . ? C15C H15A 0.9600 . . ? C15C H15B 0.9600 . . ? C15C H15C 0.9600 . . ? C16B C21B 1.396(4) . . ? C16B C17B 1.426(4) . . ? C17A H17D 0.9600 . . ? C17A H17E 0.9600 . . ? C17A H17F 0.9600 . . ? C17B C18B 1.385(5) . . ? C17B C17C 1.495(5) . . ? C17C H17A 0.9600 . . ? C17C H17B 0.9600 . . ? C17C H17C 0.9600 . . ? C18B C19B 1.377(5) . . ? C18B H18B 0.9300 . . ? C19A H19D 0.9600 . . ? C19A H19E 0.9600 . . ? C19A H19F 0.9600 . . ? C19B C20B 1.390(4) . . ? C19B C19C 1.512(5) . . ? C19C H19A 0.9600 . . ? C19C H19B 0.9600 . . ? C19C H19C 0.9600 . . ? C20B C21B 1.390(4) . . ? C20B H20B 0.9300 . . ? C21A H21D 0.9600 . . ? C21A H21E 0.9600 . . ? C21A H21F 0.9600 . . ? C21B C21C 1.508(4) . . ? C21C H21A 0.9600 . . ? C21C H21B 0.9600 . . ? C21C H21C 0.9600 . . ? C22A H22D 0.9600 . . ? C22A H22E 0.9600 . . ? C22A H22F 0.9600 . . ? C22B C23B 1.413(4) . . ? C22B C26B 1.414(5) . . ? C22B C22C 1.511(4) . . ? C22C H22A 0.9600 . . ? C22C H22B 0.9600 . . ? C22C H22C 0.9600 . . ? C23A H23D 0.9600 . . ? C23A H23E 0.9600 . . ? C23A H23F 0.9600 . . ? C23B C24B 1.420(5) . . ? C23B C23C 1.494(5) . . ? C23C H23A 0.9600 . . ? C23C H23B 0.9600 . . ? C23C H23C 0.9600 . . ? C24A H24D 0.9600 . . ? C24A H24E 0.9600 . . ? C24A H24F 0.9600 . . ? C24B C25B 1.410(5) . . ? C24B C24C 1.507(4) . . ? C24C H24A 0.9600 . . ? C24C H24B 0.9600 . . ? C24C H24C 0.9600 . . ? C25A H25D 0.9600 . . ? C25A H25E 0.9600 . . ? C25A H25F 0.9600 . . ? C25B C26B 1.411(4) . . ? C25B C25C 1.506(4) . . ? C25C H25A 0.9600 . . ? C25C H25B 0.9600 . . ? C25C H25C 0.9600 . . ? C26A H26D 0.9600 . . ? C26A H26E 0.9600 . . ? C26A H26F 0.9600 . . ? C26B C26C 1.511(4) . . ? C26C H26A 0.9600 . . ? C26C H26B 0.9600 . . ? C26C H26C 0.9600 . . ? C27B C28B 1.523(6) . . ? C27B H27A 0.9700 . . ? C27B H27B 0.9700 . . ? C28B C29B 1.590(6) . . ? C28B H28A 0.9700 . . ? C28B H28B 0.9700 . . ? C29B C30B 1.482(5) . . ? C29B H29A 0.9700 . . ? C29B H29B 0.9700 . . ? C30B H30A 0.9700 . . ? C30B H30B 0.9700 . . ? C999 H99A 0.9600 . . ? C999 H99B 0.9600 . . ? C999 H99C 0.9600 . . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2B U1 N1B 72.08(10) . . . ? N2B U1 N3B 70.92(9) . . . ? N1B U1 N3B 123.81(9) . . . ? N2B U1 O2 121.24(8) . . . ? N1B U1 O2 83.16(8) . . . ? N3B U1 O2 81.57(8) . . . ? N2B U1 C24B 102.66(10) . . . ? N1B U1 C24B 109.82(10) . . . ? N3B U1 C24B 118.46(10) . . . ? O2 U1 C24B 136.01(9) . . . ? N2B U1 C23B 115.00(10) . . . ? N1B U1 C23B 138.71(9) . . . ? N3B U1 C23B 95.32(10) . . . ? O2 U1 C23B 118.49(9) . . . ? C24B U1 C23B 30.07(10) . . . ? N2B U1 C3B 29.94(8) . . . ? N1B U1 C3B 55.04(9) . . . ? N3B U1 C3B 100.67(9) . . . ? O2 U1 C3B 131.40(8) . . . ? C24B U1 C3B 85.76(9) . . . ? C23B U1 C3B 109.69(10) . . . ? N2B U1 C25B 119.55(9) . . . ? N1B U1 C25B 91.36(9) . . . ? N3B U1 C25B 143.96(10) . . . ? O2 U1 C25B 113.28(8) . . . ? C24B U1 C25B 29.36(10) . . . ? C23B U1 C25B 48.64(10) . . . ? C3B U1 C25B 93.24(9) . . . ? N2B U1 C7B 28.76(10) . . . ? N1B U1 C7B 100.75(9) . . . ? N3B U1 C7B 53.78(9) . . . ? O2 U1 C7B 128.93(8) . . . ? C24B U1 C7B 90.95(9) . . . ? C23B U1 C7B 91.79(10) . . . ? C3B U1 C7B 51.61(9) . . . ? C25B U1 C7B 117.46(9) . . . ? N2B U1 C2B 53.25(10) . . . ? N1B U1 C2B 29.48(9) . . . ? N3B U1 C2B 121.84(9) . . . ? O2 U1 C2B 112.27(9) . . . ? C24B U1 C2B 90.68(10) . . . ? C23B U1 C2B 120.32(10) . . . ? C3B U1 C2B 27.91(9) . . . ? C25B U1 C2B 84.17(9) . . . ? C7B U1 C2B 78.87(10) . . . ? N2B U1 C22B 144.02(10) . . . ? N1B U1 C22B 131.76(9) . . . ? N3B U1 C22B 102.38(9) . . . ? O2 U1 C22B 91.32(8) . . . ? C24B U1 C22B 48.13(10) . . . ? C23B U1 C22B 29.07(9) . . . ? C3B U1 C22B 133.89(9) . . . ? C25B U1 C22B 47.43(9) . . . ? C7B U1 C22B 118.88(9) . . . ? C2B U1 C22B 131.60(9) . . . ? N2B U1 C26B 147.68(9) . . . ? N1B U1 C26B 103.46(9) . . . ? N3B U1 C26B 129.83(9) . . . ? O2 U1 C26B 88.98(8) . . . ? C24B U1 C26B 47.54(9) . . . ? C23B U1 C26B 47.63(10) . . . ? C3B U1 C26B 121.30(9) . . . ? C25B U1 C26B 28.42(9) . . . ? C7B U1 C26B 137.09(9) . . . ? C2B U1 C26B 107.39(9) . . . ? C22B U1 C26B 28.34(9) . . . ? N2 U2 N1 72.13(9) . . . ? N2 U2 N3 70.96(9) . . . ? N1 U2 N3 122.66(9) . . . ? N2 U2 O1 125.51(8) . . . ? N1 U2 O1 84.21(8) . . . ? N3 U2 O1 83.21(8) . . . ? N2 U2 C24 102.33(9) . . . ? N1 U2 C24 110.55(10) . . . ? N3 U2 C24 119.08(9) . . . ? O1 U2 C24 132.07(9) . . . ? N2 U2 C23 115.59(9) . . . ? N1 U2 C23 138.97(10) . . . ? N3 U2 C23 96.60(10) . . . ? O1 U2 C23 114.39(9) . . . ? C24 U2 C23 29.98(10) . . . ? N2 U2 C3 30.03(9) . . . ? N1 U2 C3 55.51(9) . . . ? N3 U2 C3 100.83(9) . . . ? O1 U2 C3 134.83(8) . . . ? C24 U2 C3 85.33(10) . . . ? C23 U2 C3 109.82(9) . . . ? N2 U2 C7 29.71(9) . . . ? N1 U2 C7 101.69(9) . . . ? N3 U2 C7 54.49(9) . . . ? O1 U2 C7 133.44(8) . . . ? C24 U2 C7 89.45(9) . . . ? C23 U2 C7 91.23(9) . . . ? C3 U2 C7 51.98(9) . . . ? N2 U2 C25 118.68(9) . . . ? N1 U2 C25 91.63(9) . . . ? N3 U2 C25 144.85(9) . . . ? O1 U2 C25 110.13(8) . . . ? C24 U2 C25 29.25(9) . . . ? C23 U2 C25 48.27(9) . . . ? C3 U2 C25 92.23(9) . . . ? C7 U2 C25 115.73(9) . . . ? N2 U2 C2 53.30(10) . . . ? N1 U2 C2 29.73(8) . . . ? N3 U2 C2 121.58(10) . . . ? O1 U2 C2 113.85(8) . . . ? C24 U2 C2 90.85(10) . . . ? C23 U2 C2 120.58(10) . . . ? C3 U2 C2 28.13(9) . . . ? C7 U2 C2 79.50(10) . . . ? C25 U2 C2 83.69(9) . . . ? N2 U2 C22 144.75(8) . . . ? N1 U2 C22 130.89(9) . . . ? N3 U2 C22 103.93(9) . . . ? O1 U2 C22 86.96(8) . . . ? C24 U2 C22 48.31(10) . . . ? C23 U2 C22 29.17(9) . . . ? C3 U2 C22 133.58(8) . . . ? C7 U2 C22 118.70(9) . . . ? C25 U2 C22 47.28(9) . . . ? C2 U2 C22 130.96(9) . . . ? N2 U2 C8 52.81(9) . . . ? N1 U2 C8 122.19(9) . . . ? N3 U2 C8 29.06(8) . . . ? O1 U2 C8 112.24(8) . . . ? C24 U2 C8 98.05(9) . . . ? C23 U2 C8 85.80(9) . . . ? C3 U2 C8 79.29(9) . . . ? C7 U2 C8 27.87(9) . . . ? C25 U2 C8 127.30(8) . . . ? C2 U2 C8 105.79(10) . . . ? C22 U2 C8 105.84(9) . . . ? C30 O1 C27 106.3(2) . . . ? C30 O1 U2 114.74(19) . . . ? C27 O1 U2 138.9(2) . . . ? C27B O2 C30B 106.7(2) . . . ? C27B O2 U1 135.40(19) . . . ? C30B O2 U1 117.90(19) . . . ? C2 N1 C16 117.5(3) . . . ? C2 N1 U2 96.84(18) . . . ? C16 N1 U2 144.76(19) . . . ? C3 N2 C7 120.9(2) . . . ? C3 N2 U2 98.05(18) . . . ? C7 N2 U2 99.24(19) . . . ? C8 N3 C10 116.1(3) . . . ? C8 N3 U2 98.50(17) . . . ? C10 N3 U2 144.57(19) . . . ? C2B N1B C16B 118.9(3) . . . ? C2B N1B U1 97.1(2) . . . ? C16B N1B U1 142.7(2) . . . ? C7B N2B C3B 121.8(3) . . . ? C7B N2B U1 101.7(2) . . . ? C3B N2B U1 98.99(17) . . . ? C8B N3B C10B 116.7(2) . . . ? C8B N3B U1 100.36(17) . . . ? C10B N3B U1 141.8(2) . . . ? C2 C1 H1A 109.50 . . . ? C2 C1 H1B 109.50 . . . ? H1A C1 H1B 109.50 . . . ? C2 C1 H1C 109.50 . . . ? H1A C1 H1C 109.50 . . . ? H1B C1 H1C 109.50 . . . ? C3 C2 N1 118.7(3) . . . ? C3 C2 C1 123.1(3) . . . ? N1 C2 C1 118.2(3) . . . ? C3 C2 U2 72.98(19) . . . ? N1 C2 U2 53.43(15) . . . ? C1 C2 U2 149.6(2) . . . ? C2 C3 N2 115.1(3) . . . ? C2 C3 C4 126.2(3) . . . ? N2 C3 C4 118.7(3) . . . ? C2 C3 U2 78.9(2) . . . ? N2 C3 U2 51.92(14) . . . ? C4 C3 U2 137.6(2) . . . ? C5 C4 C3 116.3(3) . . . ? C5 C4 H4 121.90 . . . ? C3 C4 H4 121.90 . . . ? C6 C5 C4 124.3(3) . . . ? C6 C5 H5 117.90 . . . ? C4 C5 H5 117.90 . . . ? C5 C6 C7 117.1(3) . . . ? C5 C6 H6 121.40 . . . ? C7 C6 H6 121.40 . . . ? C8 C7 N2 115.4(3) . . . ? C8 C7 C6 126.2(3) . . . ? N2 C7 C6 118.4(3) . . . ? C8 C7 U2 79.83(19) . . . ? N2 C7 U2 51.05(15) . . . ? C6 C7 U2 136.9(2) . . . ? C7 C8 N3 116.9(3) . . . ? C7 C8 C9 123.6(3) . . . ? N3 C8 C9 119.4(3) . . . ? C7 C8 U2 72.30(18) . . . ? N3 C8 U2 52.44(14) . . . ? C9 C8 U2 150.6(2) . . . ? C8 C9 H9A 109.50 . . . ? C8 C9 H9B 109.50 . . . ? H9A C9 H9B 109.50 . . . ? C8 C9 H9C 109.50 . . . ? H9A C9 H9C 109.50 . . . ? H9B C9 H9C 109.50 . . . ? C11 C10 C15 120.2(3) . . . ? C11 C10 N3 120.2(3) . . . ? C15 C10 N3 119.5(3) . . . ? C10 C11 C12 118.7(3) . . . ? C10 C11 C11A 121.9(3) . . . ? C12 C11 C11A 119.4(3) . . . ? C13 C12 C11 122.4(3) . . . ? C13 C12 H12 118.80 . . . ? C11 C12 H12 118.80 . . . ? C12 C13 C14 117.8(3) . . . ? C12 C13 C13A 121.9(4) . . . ? C14 C13 C13A 120.3(4) . . . ? C13 C14 C15 122.5(3) . . . ? C13 C14 H14 118.80 . . . ? C15 C14 H14 118.80 . . . ? C14 C15 C10 118.4(3) . . . ? C14 C15 C15A 119.9(3) . . . ? C10 C15 C15A 121.7(3) . . . ? C21 C16 C17 119.1(3) . . . ? C21 C16 N1 121.7(3) . . . ? C17 C16 N1 119.1(3) . . . ? C18 C17 C16 119.1(3) . . . ? C18 C17 C17A 119.0(3) . . . ? C16 C17 C17A 121.9(3) . . . ? C19 C18 C17 122.0(3) . . . ? C19 C18 H18 119.00 . . . ? C17 C18 H18 119.00 . . . ? C20 C19 C18 118.1(3) . . . ? C20 C19 C19A 121.0(4) . . . ? C18 C19 C19A 120.8(4) . . . ? C19 C20 C21 122.2(3) . . . ? C19 C20 H20 118.90 . . . ? C21 C20 H20 118.90 . . . ? C16 C21 C20 119.5(3) . . . ? C16 C21 C21A 120.6(3) . . . ? C20 C21 C21A 119.9(3) . . . ? C26 C22 C23 108.0(3) . . . ? C26 C22 C22A 126.5(3) . . . ? C23 C22 C22A 124.8(3) . . . ? C26 C22 U2 77.97(18) . . . ? C23 C22 U2 71.52(19) . . . ? C22A C22 U2 123.7(2) . . . ? C22 C23 C24 107.6(3) . . . ? C22 C23 C23A 126.5(3) . . . ? C24 C23 C23A 125.8(3) . . . ? C22 C23 U2 79.31(18) . . . ? C24 C23 U2 74.03(19) . . . ? C23A C23 U2 116.4(2) . . . ? C25 C24 C23 107.9(3) . . . ? C25 C24 C24A 125.6(3) . . . ? C23 C24 C24A 125.4(3) . . . ? C25 C24 U2 79.54(17) . . . ? C23 C24 U2 76.00(18) . . . ? C24A C24 U2 120.0(2) . . . ? C26 C25 C24 108.3(3) . . . ? C26 C25 C25A 125.9(3) . . . ? C24 C25 C25A 125.6(3) . . . ? C26 C25 U2 78.72(17) . . . ? C24 C25 U2 71.21(17) . . . ? C25A C25 U2 120.9(2) . . . ? C25 C26 C22 108.1(3) . . . ? C25 C26 C26A 124.2(3) . . . ? C22 C26 C26A 126.3(3) . . . ? C25 C26 U2 72.96(17) . . . ? C22 C26 U2 73.70(18) . . . ? C26A C26 U2 129.62(19) . . . ? O1 C27 C28 104.7(3) . . . ? O1 C27 H27C 110.80 . . . ? C28 C27 H27C 110.80 . . . ? O1 C27 H27D 110.80 . . . ? C28 C27 H27D 110.80 . . . ? H27C C27 H27D 108.90 . . . ? C27 C28 C29 103.8(3) . . . ? C27 C28 H28C 111.00 . . . ? C29 C28 H28C 111.00 . . . ? C27 C28 H28D 111.00 . . . ? C29 C28 H28D 111.00 . . . ? H28C C28 H28D 109.00 . . . ? C30 C29 C28 105.0(3) . . . ? C30 C29 H29C 110.80 . . . ? C28 C29 H29C 110.80 . . . ? C30 C29 H29D 110.80 . . . ? C28 C29 H29D 110.80 . . . ? H29C C29 H29D 108.80 . . . ? C3B C2B N1B 119.6(3) . . . ? C3B C2B C999 122.4(3) . . . ? N1B C2B C999 118.0(3) . . . ? C3B C2B U1 74.1(2) . . . ? N1B C2B U1 53.41(16) . . . ? C999 C2B U1 149.9(2) . . . ? O1 C30 C29 106.5(3) . . . ? O1 C30 H30C 110.40 . . . ? C29 C30 H30C 110.40 . . . ? O1 C30 H30D 110.40 . . . ? C29 C30 H30D 110.40 . . . ? H30C C30 H30D 108.60 . . . ? C2B C3B N2B 114.5(3) . . . ? C2B C3B C4B 127.5(3) . . . ? N2B C3B C4B 117.9(3) . . . ? C2B C3B U1 78.0(2) . . . ? N2B C3B U1 51.07(14) . . . ? C4B C3B U1 138.3(2) . . . ? C5B C4B C3B 117.0(3) . . . ? C5B C4B H4B 121.50 . . . ? C3B C4B H4B 121.50 . . . ? C6B C5B C4B 124.2(3) . . . ? C6B C5B H5B 117.90 . . . ? C4B C5B H5B 117.90 . . . ? C5B C6B C7B 117.6(3) . . . ? C5B C6B H6B 121.20 . . . ? C7B C6B H6B 121.20 . . . ? C8B C7B N2B 115.1(3) . . . ? C8B C7B C6B 126.8(3) . . . ? N2B C7B C6B 118.1(3) . . . ? C8B C7B U1 79.66(19) . . . ? N2B C7B U1 49.52(15) . . . ? C6B C7B U1 137.9(2) . . . ? C7B C8B N3B 117.7(3) . . . ? C7B C8B C9B 123.4(3) . . . ? N3B C8B C9B 118.9(3) . . . ? C7B C8B U1 72.88(18) . . . ? N3B C8B U1 51.33(14) . . . ? C9B C8B U1 151.4(2) . . . ? C8B C9B H9B1 109.50 . . . ? C8B C9B H9B2 109.50 . . . ? H9B1 C9B H9B2 109.50 . . . ? C8B C9B H9B3 109.50 . . . ? H9B1 C9B H9B3 109.50 . . . ? H9B2 C9B H9B3 109.50 . . . ? C11B C10B C15B 120.1(3) . . . ? C11B C10B N3B 121.1(3) . . . ? C15B C10B N3B 118.8(3) . . . ? C11 C11A H11D 109.50 . . . ? C11 C11A H11E 109.50 . . . ? H11D C11A H11E 109.50 . . . ? C11 C11A H11F 109.50 . . . ? H11D C11A H11F 109.50 . . . ? H11E C11A H11F 109.50 . . . ? C10B C11B C12B 119.0(3) . . . ? C10B C11B C11C 121.9(3) . . . ? C12B C11B C11C 119.1(3) . . . ? C11B C11C H11A 109.50 . . . ? C11B C11C H11B 109.50 . . . ? H11A C11C H11B 109.50 . . . ? C11B C11C H11C 109.50 . . . ? H11A C11C H11C 109.50 . . . ? H11B C11C H11C 109.50 . . . ? C13B C12B C11B 122.0(3) . . . ? C13B C12B H12B 119.00 . . . ? C11B C12B H12B 119.00 . . . ? C13 C13A H13D 109.50 . . . ? C13 C13A H13E 109.50 . . . ? H13D C13A H13E 109.50 . . . ? C13 C13A H13F 109.50 . . . ? H13D C13A H13F 109.50 . . . ? H13E C13A H13F 109.50 . . . ? C14B C13B C12B 118.2(3) . . . ? C14B C13B C13C 121.8(3) . . . ? C12B C13B C13C 120.0(3) . . . ? C13B C13C H13A 109.50 . . . ? C13B C13C H13B 109.50 . . . ? H13A C13C H13B 109.50 . . . ? C13B C13C H13C 109.50 . . . ? H13A C13C H13C 109.50 . . . ? H13B C13C H13C 109.50 . . . ? C13B C14B C15B 122.2(3) . . . ? C13B C14B H14B 118.90 . . . ? C15B C14B H14B 118.90 . . . ? C15 C15A H15D 109.50 . . . ? C15 C15A H15E 109.50 . . . ? H15D C15A H15E 109.50 . . . ? C15 C15A H15F 109.50 . . . ? H15D C15A H15F 109.50 . . . ? H15E C15A H15F 109.50 . . . ? C10B C15B C14B 118.4(3) . . . ? C10B C15B C15C 121.1(3) . . . ? C14B C15B C15C 120.5(3) . . . ? C15B C15C H15A 109.50 . . . ? C15B C15C H15B 109.50 . . . ? H15A C15C H15B 109.50 . . . ? C15B C15C H15C 109.50 . . . ? H15A C15C H15C 109.50 . . . ? H15B C15C H15C 109.50 . . . ? C21B C16B N1B 121.9(3) . . . ? C21B C16B C17B 118.3(3) . . . ? N1B C16B C17B 119.7(3) . . . ? C17 C17A H17D 109.50 . . . ? C17 C17A H17E 109.50 . . . ? H17D C17A H17E 109.50 . . . ? C17 C17A H17F 109.50 . . . ? H17D C17A H17F 109.50 . . . ? H17E C17A H17F 109.50 . . . ? C18B C17B C16B 118.9(3) . . . ? C18B C17B C17C 120.9(3) . . . ? C16B C17B C17C 120.2(3) . . . ? C17B C17C H17A 109.50 . . . ? C17B C17C H17B 109.50 . . . ? H17A C17C H17B 109.50 . . . ? C17B C17C H17C 109.50 . . . ? H17A C17C H17C 109.50 . . . ? H17B C17C H17C 109.50 . . . ? C19B C18B C17B 123.3(3) . . . ? C19B C18B H18B 118.30 . . . ? C17B C18B H18B 118.30 . . . ? C19 C19A H19D 109.50 . . . ? C19 C19A H19E 109.50 . . . ? H19D C19A H19E 109.50 . . . ? C19 C19A H19F 109.50 . . . ? H19D C19A H19F 109.50 . . . ? H19E C19A H19F 109.50 . . . ? C18B C19B C20B 117.0(3) . . . ? C18B C19B C19C 121.5(3) . . . ? C20B C19B C19C 121.5(3) . . . ? C19B C19C H19A 109.50 . . . ? C19B C19C H19B 109.50 . . . ? H19A C19C H19B 109.50 . . . ? C19B C19C H19C 109.50 . . . ? H19A C19C H19C 109.50 . . . ? H19B C19C H19C 109.50 . . . ? C19B C20B C21B 122.4(3) . . . ? C19B C20B H20B 118.80 . . . ? C21B C20B H20B 118.80 . . . ? C21 C21A H21D 109.50 . . . ? C21 C21A H21E 109.50 . . . ? H21D C21A H21E 109.50 . . . ? C21 C21A H21F 109.50 . . . ? H21D C21A H21F 109.50 . . . ? H21E C21A H21F 109.50 . . . ? C20B C21B C16B 120.0(3) . . . ? C20B C21B C21C 119.4(3) . . . ? C16B C21B C21C 120.6(3) . . . ? C21B C21C H21A 109.50 . . . ? C21B C21C H21B 109.50 . . . ? H21A C21C H21B 109.50 . . . ? C21B C21C H21C 109.50 . . . ? H21A C21C H21C 109.50 . . . ? H21B C21C H21C 109.50 . . . ? C22 C22A H22D 109.50 . . . ? C22 C22A H22E 109.50 . . . ? H22D C22A H22E 109.50 . . . ? C22 C22A H22F 109.50 . . . ? H22D C22A H22F 109.50 . . . ? H22E C22A H22F 109.50 . . . ? C23B C22B C26B 108.3(3) . . . ? C23B C22B C22C 125.3(3) . . . ? C26B C22B C22C 125.8(3) . . . ? C23B C22B U1 71.02(18) . . . ? C26B C22B U1 77.74(18) . . . ? C22C C22B U1 124.33(19) . . . ? C22B C22C H22A 109.50 . . . ? C22B C22C H22B 109.50 . . . ? H22A C22C H22B 109.50 . . . ? C22B C22C H22C 109.50 . . . ? H22A C22C H22C 109.50 . . . ? H22B C22C H22C 109.50 . . . ? C23 C23A H23D 109.50 . . . ? C23 C23A H23E 109.50 . . . ? H23D C23A H23E 109.50 . . . ? C23 C23A H23F 109.50 . . . ? H23D C23A H23F 109.50 . . . ? H23E C23A H23F 109.50 . . . ? C22B C23B C24B 107.3(3) . . . ? C22B C23B C23C 127.2(3) . . . ? C24B C23B C23C 125.2(3) . . . ? C22B C23B U1 79.92(19) . . . ? C24B C23B U1 73.98(19) . . . ? C23C C23B U1 116.7(2) . . . ? C23B C23C H23A 109.50 . . . ? C23B C23C H23B 109.50 . . . ? H23A C23C H23B 109.50 . . . ? C23B C23C H23C 109.50 . . . ? H23A C23C H23C 109.50 . . . ? H23B C23C H23C 109.50 . . . ? C24 C24A H24D 109.50 . . . ? C24 C24A H24E 109.50 . . . ? H24D C24A H24E 109.50 . . . ? C24 C24A H24F 109.50 . . . ? H24D C24A H24F 109.50 . . . ? H24E C24A H24F 109.50 . . . ? C25B C24B C23B 108.5(3) . . . ? C25B C24B C24C 125.6(3) . . . ? C23B C24B C24C 125.4(3) . . . ? C25B C24B U1 79.25(18) . . . ? C23B C24B U1 75.95(18) . . . ? C24C C24B U1 117.6(2) . . . ? C24B C24C H24A 109.50 . . . ? C24B C24C H24B 109.50 . . . ? H24A C24C H24B 109.50 . . . ? C24B C24C H24C 109.50 . . . ? H24A C24C H24C 109.50 . . . ? H24B C24C H24C 109.50 . . . ? C25 C25A H25D 109.50 . . . ? C25 C25A H25E 109.50 . . . ? H25D C25A H25E 109.50 . . . ? C25 C25A H25F 109.50 . . . ? H25D C25A H25F 109.50 . . . ? H25E C25A H25F 109.50 . . . ? C24B C25B C26B 107.8(3) . . . ? C24B C25B C25C 126.3(3) . . . ? C26B C25B C25C 125.6(3) . . . ? C24B C25B U1 71.39(17) . . . ? C26B C25B U1 79.22(16) . . . ? C25C C25B U1 120.4(2) . . . ? C25B C25C H25A 109.50 . . . ? C25B C25C H25B 109.50 . . . ? H25A C25C H25B 109.50 . . . ? C25B C25C H25C 109.50 . . . ? H25A C25C H25C 109.50 . . . ? H25B C25C H25C 109.50 . . . ? C26 C26A H26D 109.50 . . . ? C26 C26A H26E 109.50 . . . ? H26D C26A H26E 109.50 . . . ? C26 C26A H26F 109.50 . . . ? H26D C26A H26F 109.50 . . . ? H26E C26A H26F 109.50 . . . ? C25B C26B C22B 108.2(3) . . . ? C25B C26B C26C 125.2(3) . . . ? C22B C26B C26C 125.5(3) . . . ? C25B C26B U1 72.36(16) . . . ? C22B C26B U1 73.92(17) . . . ? C26C C26B U1 129.1(2) . . . ? C26B C26C H26A 109.50 . . . ? C26B C26C H26B 109.50 . . . ? H26A C26C H26B 109.50 . . . ? C26B C26C H26C 109.50 . . . ? H26A C26C H26C 109.50 . . . ? H26B C26C H26C 109.50 . . . ? O2 C27B C28B 104.2(3) . . . ? O2 C27B H27A 110.90 . . . ? C28B C27B H27A 110.90 . . . ? O2 C27B H27B 110.90 . . . ? C28B C27B H27B 110.90 . . . ? H27A C27B H27B 108.90 . . . ? C27B C28B C29B 103.5(3) . . . ? C27B C28B H28A 111.10 . . . ? C29B C28B H28A 111.10 . . . ? C27B C28B H28B 111.10 . . . ? C29B C28B H28B 111.10 . . . ? H28A C28B H28B 109.00 . . . ? C30B C29B C28B 104.3(3) . . . ? C30B C29B H29A 110.90 . . . ? C28B C29B H29A 110.90 . . . ? C30B C29B H29B 110.90 . . . ? C28B C29B H29B 110.90 . . . ? H29A C29B H29B 108.90 . . . ? O2 C30B C29B 107.1(3) . . . ? O2 C30B H30A 110.30 . . . ? C29B C30B H30A 110.30 . . . ? O2 C30B H30B 110.30 . . . ? C29B C30B H30B 110.30 . . . ? H30A C30B H30B 108.60 . . . ? C2B C999 H99A 109.50 . . . ? C2B C999 H99B 109.50 . . . ? H99A C999 H99B 109.50 . . . ? C2B C999 H99C 109.50 . . . ? H99A C999 H99C 109.50 . . . ? H99B C999 H99C 109.50 . . . ? 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 N2 U2 O1 C30 2.3(3) . . . . ? N1 U2 O1 C30 65.5(2) . . . . ? N3 U2 O1 C30 -58.5(2) . . . . ? C24 U2 O1 C30 178.0(2) . . . . ? C23 U2 O1 C30 -152.7(2) . . . . ? C3 U2 O1 C30 40.1(3) . . . . ? C7 U2 O1 C30 -35.2(3) . . . . ? C25 U2 O1 C30 155.1(2) . . . . ? C2 U2 O1 C30 63.1(2) . . . . ? C22 U2 O1 C30 -162.9(2) . . . . ? C8 U2 O1 C30 -57.0(2) . . . . ? N2 U2 O1 C27 -175.5(3) . . . . ? N1 U2 O1 C27 -112.3(3) . . . . ? N3 U2 O1 C27 123.7(3) . . . . ? C24 U2 O1 C27 0.2(4) . . . . ? C23 U2 O1 C27 29.5(3) . . . . ? C3 U2 O1 C27 -137.7(3) . . . . ? C7 U2 O1 C27 147.0(3) . . . . ? C25 U2 O1 C27 -22.7(3) . . . . ? C2 U2 O1 C27 -114.7(3) . . . . ? C22 U2 O1 C27 19.3(3) . . . . ? C8 U2 O1 C27 125.2(3) . . . . ? N2B U1 O2 C27B 178.3(3) . . . . ? N1B U1 O2 C27B 114.1(3) . . . . ? N3B U1 O2 C27B -120.2(3) . . . . ? C24B U1 O2 C27B 2.5(4) . . . . ? C23B U1 O2 C27B -28.7(3) . . . . ? C3B U1 O2 C27B 143.0(3) . . . . ? C25B U1 O2 C27B 25.5(3) . . . . ? C7B U1 O2 C27B -147.6(3) . . . . ? C2B U1 O2 C27B 118.8(3) . . . . ? C22B U1 O2 C27B -17.9(3) . . . . ? C26B U1 O2 C27B 10.4(3) . . . . ? N2B U1 O2 C30B -1.0(3) . . . . ? N1B U1 O2 C30B -65.2(2) . . . . ? N3B U1 O2 C30B 60.6(2) . . . . ? C24B U1 O2 C30B -176.7(2) . . . . ? C23B U1 O2 C30B 152.1(2) . . . . ? C3B U1 O2 C30B -36.3(3) . . . . ? C25B U1 O2 C30B -153.7(2) . . . . ? C7B U1 O2 C30B 33.1(3) . . . . ? C2B U1 O2 C30B -60.5(2) . . . . ? C22B U1 O2 C30B 162.9(2) . . . . ? C26B U1 O2 C30B -168.9(2) . . . . ? N2 U2 N1 C2 -45.44(18) . . . . ? N3 U2 N1 C2 -97.59(19) . . . . ? O1 U2 N1 C2 -175.69(19) . . . . ? C24 U2 N1 C2 51.4(2) . . . . ? C23 U2 N1 C2 63.3(2) . . . . ? C3 U2 N1 C2 -17.34(18) . . . . ? C7 U2 N1 C2 -42.5(2) . . . . ? C25 U2 N1 C2 74.24(19) . . . . ? C22 U2 N1 C2 103.4(2) . . . . ? C8 U2 N1 C2 -63.0(2) . . . . ? N2 U2 N1 C16 121.9(4) . . . . ? N3 U2 N1 C16 69.8(4) . . . . ? O1 U2 N1 C16 -8.3(4) . . . . ? C24 U2 N1 C16 -141.3(4) . . . . ? C23 U2 N1 C16 -129.4(3) . . . . ? C3 U2 N1 C16 150.0(4) . . . . ? C7 U2 N1 C16 124.9(4) . . . . ? C25 U2 N1 C16 -118.4(4) . . . . ? C2 U2 N1 C16 167.3(5) . . . . ? C22 U2 N1 C16 -89.2(4) . . . . ? C8 U2 N1 C16 104.3(4) . . . . ? N1 U2 N2 C3 50.87(17) . . . . ? N3 U2 N2 C3 -173.81(19) . . . . ? O1 U2 N2 C3 119.75(17) . . . . ? C24 U2 N2 C3 -57.01(18) . . . . ? C23 U2 N2 C3 -85.56(18) . . . . ? C7 U2 N2 C3 -123.3(3) . . . . ? C25 U2 N2 C3 -31.0(2) . . . . ? C2 U2 N2 C3 24.71(16) . . . . ? C22 U2 N2 C3 -86.5(2) . . . . ? C8 U2 N2 C3 -147.8(2) . . . . ? N1 U2 N2 C7 174.12(19) . . . . ? N3 U2 N2 C7 -50.56(17) . . . . ? O1 U2 N2 C7 -117.00(17) . . . . ? C24 U2 N2 C7 66.24(19) . . . . ? C23 U2 N2 C7 37.7(2) . . . . ? C3 U2 N2 C7 123.3(3) . . . . ? C25 U2 N2 C7 92.30(19) . . . . ? C2 U2 N2 C7 148.0(2) . . . . ? C22 U2 N2 C7 36.8(3) . . . . ? C8 U2 N2 C7 -24.57(16) . . . . ? N2 U2 N3 C8 45.94(17) . . . . ? N1 U2 N3 C8 98.59(18) . . . . ? O1 U2 N3 C8 177.23(19) . . . . ? C24 U2 N3 C8 -47.9(2) . . . . ? C23 U2 N3 C8 -68.90(19) . . . . ? C3 U2 N3 C8 42.79(19) . . . . ? C7 U2 N3 C8 17.89(17) . . . . ? C25 U2 N3 C8 -67.1(2) . . . . ? C2 U2 N3 C8 63.3(2) . . . . ? C22 U2 N3 C8 -97.62(18) . . . . ? N2 U2 N3 C10 -121.8(4) . . . . ? N1 U2 N3 C10 -69.1(4) . . . . ? O1 U2 N3 C10 9.5(4) . . . . ? C24 U2 N3 C10 144.4(4) . . . . ? C23 U2 N3 C10 123.4(4) . . . . ? C3 U2 N3 C10 -124.9(4) . . . . ? C7 U2 N3 C10 -149.8(4) . . . . ? C25 U2 N3 C10 125.2(4) . . . . ? C2 U2 N3 C10 -104.4(4) . . . . ? C22 U2 N3 C10 94.7(4) . . . . ? C8 U2 N3 C10 -167.7(5) . . . . ? N2B U1 N1B C2B 45.10(17) . . . . ? N3B U1 N1B C2B 96.06(18) . . . . ? O2 U1 N1B C2B 171.10(18) . . . . ? C24B U1 N1B C2B -52.26(19) . . . . ? C23B U1 N1B C2B -62.6(2) . . . . ? C3B U1 N1B C2B 17.38(16) . . . . ? C25B U1 N1B C2B -75.61(18) . . . . ? C7B U1 N1B C2B 42.69(18) . . . . ? C22B U1 N1B C2B -103.26(19) . . . . ? C26B U1 N1B C2B -101.60(18) . . . . ? N2B U1 N1B C16B -120.1(3) . . . . ? N3B U1 N1B C16B -69.1(3) . . . . ? O2 U1 N1B C16B 5.9(3) . . . . ? C24B U1 N1B C16B 142.5(3) . . . . ? C23B U1 N1B C16B 132.2(3) . . . . ? C3B U1 N1B C16B -147.8(4) . . . . ? C25B U1 N1B C16B 119.2(3) . . . . ? C7B U1 N1B C16B -122.5(3) . . . . ? C2B U1 N1B C16B -165.2(4) . . . . ? C22B U1 N1B C16B 91.6(3) . . . . ? C26B U1 N1B C16B 93.2(3) . . . . ? N1B U1 N2B C7B -175.06(19) . . . . ? N3B U1 N2B C7B 48.00(18) . . . . ? O2 U1 N2B C7B 114.97(18) . . . . ? C24B U1 N2B C7B -68.05(19) . . . . ? C23B U1 N2B C7B -39.0(2) . . . . ? C3B U1 N2B C7B -125.3(3) . . . . ? C25B U1 N2B C7B -93.95(19) . . . . ? C2B U1 N2B C7B -149.3(2) . . . . ? C22B U1 N2B C7B -36.8(3) . . . . ? C26B U1 N2B C7B -88.1(2) . . . . ? N1B U1 N2B C3B -49.81(18) . . . . ? N3B U1 N2B C3B 173.3(2) . . . . ? O2 U1 N2B C3B -119.77(17) . . . . ? C24B U1 N2B C3B 57.2(2) . . . . ? C23B U1 N2B C3B 86.3(2) . . . . ? C25B U1 N2B C3B 31.3(2) . . . . ? C7B U1 N2B C3B 125.3(3) . . . . ? C2B U1 N2B C3B -24.02(17) . . . . ? C22B U1 N2B C3B 88.4(2) . . . . ? C26B U1 N2B C3B 37.1(3) . . . . ? N2B U1 N3B C8B -42.65(19) . . . . ? N1B U1 N3B C8B -94.1(2) . . . . ? O2 U1 N3B C8B -170.0(2) . . . . ? C24B U1 N3B C8B 51.7(2) . . . . ? C23B U1 N3B C8B 72.0(2) . . . . ? C3B U1 N3B C8B -39.2(2) . . . . ? C25B U1 N3B C8B 71.7(2) . . . . ? C7B U1 N3B C8B -16.34(18) . . . . ? C2B U1 N3B C8B -58.9(2) . . . . ? C22B U1 N3B C8B 100.55(19) . . . . ? C26B U1 N3B C8B 108.5(2) . . . . ? N2B U1 N3B C10B 123.7(3) . . . . ? N1B U1 N3B C10B 72.2(4) . . . . ? O2 U1 N3B C10B -3.6(3) . . . . ? C24B U1 N3B C10B -141.9(3) . . . . ? C23B U1 N3B C10B -121.7(3) . . . . ? C3B U1 N3B C10B 127.1(3) . . . . ? C25B U1 N3B C10B -122.0(3) . . . . ? C7B U1 N3B C10B 150.0(4) . . . . ? C2B U1 N3B C10B 107.4(3) . . . . ? C22B U1 N3B C10B -93.1(3) . . . . ? C26B U1 N3B C10B -85.2(3) . . . . ? C16 N1 C2 C3 -137.2(3) . . . . ? U2 N1 C2 C3 34.6(3) . . . . ? C16 N1 C2 C1 43.1(4) . . . . ? U2 N1 C2 C1 -145.1(3) . . . . ? C16 N1 C2 U2 -171.8(3) . . . . ? N2 U2 C2 C3 -26.35(17) . . . . ? N1 U2 C2 C3 -148.6(3) . . . . ? N3 U2 C2 C3 -47.0(2) . . . . ? O1 U2 C2 C3 -143.89(17) . . . . ? C24 U2 C2 C3 78.44(19) . . . . ? C23 U2 C2 C3 74.3(2) . . . . ? C7 U2 C2 C3 -10.84(18) . . . . ? C25 U2 C2 C3 106.85(19) . . . . ? C22 U2 C2 C3 108.2(2) . . . . ? C8 U2 C2 C3 -20.2(2) . . . . ? N2 U2 C2 N1 122.2(2) . . . . ? N3 U2 C2 N1 101.59(19) . . . . ? O1 U2 C2 N1 4.7(2) . . . . ? C24 U2 C2 N1 -132.98(19) . . . . ? C23 U2 C2 N1 -137.08(18) . . . . ? C3 U2 C2 N1 148.6(3) . . . . ? C7 U2 C2 N1 137.74(19) . . . . ? C25 U2 C2 N1 -104.56(19) . . . . ? C22 U2 C2 N1 -103.19(19) . . . . ? C8 U2 C2 N1 128.41(18) . . . . ? N2 U2 C2 C1 -153.7(5) . . . . ? N1 U2 C2 C1 84.1(5) . . . . ? N3 U2 C2 C1 -174.3(4) . . . . ? O1 U2 C2 C1 88.8(4) . . . . ? C24 U2 C2 C1 -48.9(4) . . . . ? C23 U2 C2 C1 -53.0(5) . . . . ? C3 U2 C2 C1 -127.3(5) . . . . ? C7 U2 C2 C1 -138.2(4) . . . . ? C25 U2 C2 C1 -20.5(4) . . . . ? C22 U2 C2 C1 -19.1(5) . . . . ? C8 U2 C2 C1 -147.5(4) . . . . ? N1 C2 C3 N2 9.7(4) . . . . ? C1 C2 C3 N2 -170.6(3) . . . . ? U2 C2 C3 N2 38.2(2) . . . . ? N1 C2 C3 C4 -170.6(3) . . . . ? C1 C2 C3 C4 9.2(5) . . . . ? U2 C2 C3 C4 -142.1(3) . . . . ? N1 C2 C3 U2 -28.5(3) . . . . ? C1 C2 C3 U2 151.3(3) . . . . ? C7 N2 C3 C2 -156.3(3) . . . . ? U2 N2 C3 C2 -50.4(3) . . . . ? C7 N2 C3 C4 23.9(4) . . . . ? U2 N2 C3 C4 129.8(2) . . . . ? C7 N2 C3 U2 -105.9(3) . . . . ? N2 U2 C3 C2 134.7(3) . . . . ? N1 U2 C3 C2 18.28(17) . . . . ? N3 U2 C3 C2 140.63(18) . . . . ? O1 U2 C3 C2 49.5(2) . . . . ? C24 U2 C3 C2 -100.6(2) . . . . ? C23 U2 C3 C2 -118.22(19) . . . . ? C7 U2 C3 C2 166.4(2) . . . . ? C25 U2 C3 C2 -72.17(19) . . . . ? C22 U2 C3 C2 -98.0(2) . . . . ? C8 U2 C3 C2 160.3(2) . . . . ? N1 U2 C3 N2 -116.4(2) . . . . ? N3 U2 C3 N2 5.95(18) . . . . ? O1 U2 C3 N2 -85.2(2) . . . . ? C24 U2 C3 N2 124.70(18) . . . . ? C23 U2 C3 N2 107.10(18) . . . . ? C7 U2 C3 N2 31.74(16) . . . . ? C25 U2 C3 N2 153.15(17) . . . . ? C2 U2 C3 N2 -134.7(3) . . . . ? C22 U2 C3 N2 127.33(17) . . . . ? C8 U2 C3 N2 25.58(17) . . . . ? N2 U2 C3 C4 -92.7(4) . . . . ? N1 U2 C3 C4 150.9(4) . . . . ? N3 U2 C3 C4 -86.8(3) . . . . ? O1 U2 C3 C4 -177.9(3) . . . . ? C24 U2 C3 C4 32.0(3) . . . . ? C23 U2 C3 C4 14.4(3) . . . . ? C7 U2 C3 C4 -61.0(3) . . . . ? C25 U2 C3 C4 60.4(3) . . . . ? C2 U2 C3 C4 132.6(4) . . . . ? C22 U2 C3 C4 34.6(4) . . . . ? C8 U2 C3 C4 -67.1(3) . . . . ? C2 C3 C4 C5 168.6(3) . . . . ? N2 C3 C4 C5 -11.6(4) . . . . ? U2 C3 C4 C5 52.1(5) . . . . ? C3 C4 C5 C6 0.2(5) . . . . ? C4 C5 C6 C7 -0.2(5) . . . . ? C3 N2 C7 C8 155.8(3) . . . . ? U2 N2 C7 C8 50.6(3) . . . . ? C3 N2 C7 C6 -23.9(4) . . . . ? U2 N2 C7 C6 -129.1(2) . . . . ? C3 N2 C7 U2 105.2(3) . . . . ? C5 C6 C7 C8 -168.0(3) . . . . ? C5 C6 C7 N2 11.6(4) . . . . ? C5 C6 C7 U2 -50.5(5) . . . . ? N2 U2 C7 C8 -134.9(3) . . . . ? N1 U2 C7 C8 -140.58(18) . . . . ? N3 U2 C7 C8 -18.62(17) . . . . ? O1 U2 C7 C8 -47.5(2) . . . . ? C24 U2 C7 C8 108.54(19) . . . . ? C23 U2 C7 C8 78.61(19) . . . . ? C3 U2 C7 C8 -167.0(2) . . . . ? C25 U2 C7 C8 121.83(18) . . . . ? C2 U2 C7 C8 -160.49(19) . . . . ? C22 U2 C7 C8 68.32(19) . . . . ? N1 U2 C7 N2 -5.71(19) . . . . ? N3 U2 C7 N2 116.2(2) . . . . ? O1 U2 C7 N2 87.4(2) . . . . ? C24 U2 C7 N2 -116.60(19) . . . . ? C23 U2 C7 N2 -146.52(18) . . . . ? C3 U2 C7 N2 -32.09(16) . . . . ? C25 U2 C7 N2 -103.30(18) . . . . ? C2 U2 C7 N2 -25.63(17) . . . . ? C22 U2 C7 N2 -156.82(16) . . . . ? C8 U2 C7 N2 134.9(3) . . . . ? N2 U2 C7 C6 91.8(4) . . . . ? N1 U2 C7 C6 86.1(3) . . . . ? N3 U2 C7 C6 -152.0(4) . . . . ? O1 U2 C7 C6 179.2(3) . . . . ? C24 U2 C7 C6 -24.8(3) . . . . ? C23 U2 C7 C6 -54.7(3) . . . . ? C3 U2 C7 C6 59.7(3) . . . . ? C25 U2 C7 C6 -11.5(4) . . . . ? C2 U2 C7 C6 66.2(3) . . . . ? C22 U2 C7 C6 -65.0(3) . . . . ? C8 U2 C7 C6 -133.3(4) . . . . ? N2 C7 C8 N3 -9.2(4) . . . . ? C6 C7 C8 N3 170.4(3) . . . . ? U2 C7 C8 N3 28.4(2) . . . . ? N2 C7 C8 C9 170.1(3) . . . . ? C6 C7 C8 C9 -10.3(5) . . . . ? U2 C7 C8 C9 -152.3(3) . . . . ? N2 C7 C8 U2 -37.6(2) . . . . ? C6 C7 C8 U2 142.0(3) . . . . ? C10 N3 C8 C7 137.2(3) . . . . ? U2 N3 C8 C7 -34.9(3) . . . . ? C10 N3 C8 C9 -42.1(4) . . . . ? U2 N3 C8 C9 145.8(3) . . . . ? C10 N3 C8 U2 172.1(3) . . . . ? N2 U2 C8 C7 26.16(17) . . . . ? N1 U2 C8 C7 47.3(2) . . . . ? N3 U2 C8 C7 147.7(3) . . . . ? O1 U2 C8 C7 144.68(17) . . . . ? C24 U2 C8 C7 -73.24(19) . . . . ? C23 U2 C8 C7 -100.66(19) . . . . ? C3 U2 C8 C7 10.43(18) . . . . ? C25 U2 C8 C7 -74.2(2) . . . . ? C2 U2 C8 C7 20.0(2) . . . . ? C22 U2 C8 C7 -122.08(18) . . . . ? N2 U2 C8 N3 -121.5(2) . . . . ? N1 U2 C8 N3 -100.36(19) . . . . ? O1 U2 C8 N3 -3.0(2) . . . . ? C24 U2 C8 N3 139.11(18) . . . . ? C23 U2 C8 N3 111.68(19) . . . . ? C3 U2 C8 N3 -137.23(19) . . . . ? C7 U2 C8 N3 -147.7(3) . . . . ? C25 U2 C8 N3 138.18(17) . . . . ? C2 U2 C8 N3 -127.70(18) . . . . ? C22 U2 C8 N3 90.27(18) . . . . ? N2 U2 C8 C9 154.3(5) . . . . ? N1 U2 C8 C9 175.4(4) . . . . ? N3 U2 C8 C9 -84.2(5) . . . . ? O1 U2 C8 C9 -87.2(4) . . . . ? C24 U2 C8 C9 54.9(5) . . . . ? C23 U2 C8 C9 27.5(4) . . . . ? C3 U2 C8 C9 138.6(4) . . . . ? C7 U2 C8 C9 128.2(5) . . . . ? C25 U2 C8 C9 54.0(5) . . . . ? C2 U2 C8 C9 148.1(4) . . . . ? C22 U2 C8 C9 6.1(5) . . . . ? C8 N3 C10 C11 119.4(3) . . . . ? U2 N3 C10 C11 -74.2(5) . . . . ? C8 N3 C10 C15 -63.3(4) . . . . ? U2 N3 C10 C15 103.1(4) . . . . ? C15 C10 C11 C12 -0.6(5) . . . . ? N3 C10 C11 C12 176.7(3) . . . . ? C15 C10 C11 C11A 177.1(3) . . . . ? N3 C10 C11 C11A -5.7(5) . . . . ? C10 C11 C12 C13 0.8(5) . . . . ? C11A C11 C12 C13 -176.9(3) . . . . ? C11 C12 C13 C14 -0.9(5) . . . . ? C11 C12 C13 C13A 177.2(3) . . . . ? C12 C13 C14 C15 0.8(5) . . . . ? C13A C13 C14 C15 -177.4(3) . . . . ? C13 C14 C15 C10 -0.6(5) . . . . ? C13 C14 C15 C15A -178.9(3) . . . . ? C11 C10 C15 C14 0.4(5) . . . . ? N3 C10 C15 C14 -176.8(3) . . . . ? C11 C10 C15 C15A 178.8(3) . . . . ? N3 C10 C15 C15A 1.5(5) . . . . ? C2 N1 C16 C21 -121.1(3) . . . . ? U2 N1 C16 C21 73.1(5) . . . . ? C2 N1 C16 C17 63.5(4) . . . . ? U2 N1 C16 C17 -102.3(4) . . . . ? C21 C16 C17 C18 1.2(5) . . . . ? N1 C16 C17 C18 176.6(3) . . . . ? C21 C16 C17 C17A -178.7(3) . . . . ? N1 C16 C17 C17A -3.2(5) . . . . ? C16 C17 C18 C19 -1.2(5) . . . . ? C17A C17 C18 C19 178.6(3) . . . . ? C17 C18 C19 C20 0.6(5) . . . . ? C17 C18 C19 C19A 178.1(3) . . . . ? C18 C19 C20 C21 0.1(5) . . . . ? C19A C19 C20 C21 -177.4(3) . . . . ? C17 C16 C21 C20 -0.5(5) . . . . ? N1 C16 C21 C20 -175.9(3) . . . . ? C17 C16 C21 C21A -178.2(3) . . . . ? N1 C16 C21 C21A 6.5(5) . . . . ? C19 C20 C21 C16 -0.1(5) . . . . ? C19 C20 C21 C21A 177.6(3) . . . . ? N2 U2 C22 C26 115.61(19) . . . . ? N1 U2 C22 C26 -5.9(2) . . . . ? N3 U2 C22 C26 -167.76(16) . . . . ? O1 U2 C22 C26 -85.52(17) . . . . ? C24 U2 C22 C26 75.52(19) . . . . ? C23 U2 C22 C26 113.9(3) . . . . ? C3 U2 C22 C26 72.0(2) . . . . ? C7 U2 C22 C26 135.37(16) . . . . ? C25 U2 C22 C26 35.68(16) . . . . ? C2 U2 C22 C26 33.8(2) . . . . ? C8 U2 C22 C26 162.21(16) . . . . ? N2 U2 C22 C23 1.7(3) . . . . ? N1 U2 C22 C23 -119.7(2) . . . . ? N3 U2 C22 C23 78.4(2) . . . . ? O1 U2 C22 C23 160.6(2) . . . . ? C24 U2 C22 C23 -38.35(19) . . . . ? C3 U2 C22 C23 -41.9(2) . . . . ? C7 U2 C22 C23 21.5(2) . . . . ? C25 U2 C22 C23 -78.2(2) . . . . ? C2 U2 C22 C23 -80.0(2) . . . . ? C8 U2 C22 C23 48.3(2) . . . . ? N2 U2 C22 C22A -118.3(2) . . . . ? N1 U2 C22 C22A 120.2(2) . . . . ? N3 U2 C22 C22A -41.7(3) . . . . ? O1 U2 C22 C22A 40.5(2) . . . . ? C24 U2 C22 C22A -158.4(3) . . . . ? C23 U2 C22 C22A -120.1(3) . . . . ? C3 U2 C22 C22A -161.9(2) . . . . ? C7 U2 C22 C22A -98.6(2) . . . . ? C25 U2 C22 C22A 161.7(3) . . . . ? C2 U2 C22 C22A 159.9(2) . . . . ? C8 U2 C22 C22A -71.7(3) . . . . ? C26 C22 C23 C24 -0.9(4) . . . . ? C22A C22 C23 C24 -172.0(3) . . . . ? U2 C22 C23 C24 69.3(2) . . . . ? C26 C22 C23 C23A 174.9(3) . . . . ? C22A C22 C23 C23A 3.7(5) . . . . ? U2 C22 C23 C23A -115.0(3) . . . . ? C26 C22 C23 U2 -70.1(2) . . . . ? C22A C22 C23 U2 118.7(3) . . . . ? N2 U2 C23 C22 -178.89(18) . . . . ? N1 U2 C23 C22 89.3(2) . . . . ? N3 U2 C23 C22 -106.9(2) . . . . ? O1 U2 C23 C22 -21.4(2) . . . . ? C24 U2 C23 C22 112.0(3) . . . . ? C3 U2 C23 C22 149.08(18) . . . . ? C7 U2 C23 C22 -161.2(2) . . . . ? C25 U2 C23 C22 74.5(2) . . . . ? C2 U2 C23 C22 120.23(19) . . . . ? C8 U2 C23 C22 -133.9(2) . . . . ? N2 U2 C23 C24 69.1(2) . . . . ? N1 U2 C23 C24 -22.7(3) . . . . ? N3 U2 C23 C24 141.1(2) . . . . ? O1 U2 C23 C24 -133.35(19) . . . . ? C3 U2 C23 C24 37.1(2) . . . . ? C7 U2 C23 C24 86.8(2) . . . . ? C25 U2 C23 C24 -37.49(18) . . . . ? C2 U2 C23 C24 8.2(2) . . . . ? C22 U2 C23 C24 -112.0(3) . . . . ? C8 U2 C23 C24 114.1(2) . . . . ? N2 U2 C23 C23A -53.3(3) . . . . ? N1 U2 C23 C23A -145.2(2) . . . . ? N3 U2 C23 C23A 18.7(3) . . . . ? O1 U2 C23 C23A 104.2(2) . . . . ? C24 U2 C23 C23A -122.5(3) . . . . ? C3 U2 C23 C23A -85.4(3) . . . . ? C7 U2 C23 C23A -35.7(3) . . . . ? C25 U2 C23 C23A -160.0(3) . . . . ? C2 U2 C23 C23A -114.2(2) . . . . ? C22 U2 C23 C23A 125.5(4) . . . . ? C8 U2 C23 C23A -8.3(2) . . . . ? C22 C23 C24 C25 0.9(4) . . . . ? C23A C23 C24 C25 -174.8(3) . . . . ? U2 C23 C24 C25 73.9(2) . . . . ? C22 C23 C24 C24A 170.0(3) . . . . ? C23A C23 C24 C24A -5.8(6) . . . . ? U2 C23 C24 C24A -117.1(3) . . . . ? C22 C23 C24 U2 -72.9(2) . . . . ? C23A C23 C24 U2 111.3(3) . . . . ? N2 U2 C24 C25 127.9(2) . . . . ? N1 U2 C24 C25 52.6(2) . . . . ? N3 U2 C24 C25 -157.15(18) . . . . ? O1 U2 C24 C25 -48.5(2) . . . . ? C23 U2 C24 C25 -111.7(3) . . . . ? C3 U2 C24 C25 103.0(2) . . . . ? C7 U2 C24 C25 154.9(2) . . . . ? C2 U2 C24 C25 75.4(2) . . . . ? C22 U2 C24 C25 -74.4(2) . . . . ? C8 U2 C24 C25 -178.5(2) . . . . ? N2 U2 C24 C23 -120.4(2) . . . . ? N1 U2 C24 C23 164.29(19) . . . . ? N3 U2 C24 C23 -45.5(2) . . . . ? O1 U2 C24 C23 63.2(2) . . . . ? C3 U2 C24 C23 -145.3(2) . . . . ? C7 U2 C24 C23 -93.4(2) . . . . ? C25 U2 C24 C23 111.7(3) . . . . ? C2 U2 C24 C23 -172.9(2) . . . . ? C22 U2 C24 C23 37.25(19) . . . . ? C8 U2 C24 C23 -66.8(2) . . . . ? N2 U2 C24 C24A 2.7(3) . . . . ? N1 U2 C24 C24A -72.7(3) . . . . ? N3 U2 C24 C24A 77.6(3) . . . . ? O1 U2 C24 C24A -173.8(2) . . . . ? C23 U2 C24 C24A 123.1(4) . . . . ? C3 U2 C24 C24A -22.2(3) . . . . ? C7 U2 C24 C24A 29.6(3) . . . . ? C25 U2 C24 C24A -125.3(4) . . . . ? C2 U2 C24 C24A -49.9(3) . . . . ? C22 U2 C24 C24A 160.3(3) . . . . ? C8 U2 C24 C24A 56.2(3) . . . . ? C23 C24 C25 C26 -0.7(4) . . . . ? C24A C24 C25 C26 -169.7(3) . . . . ? U2 C24 C25 C26 70.7(2) . . . . ? C23 C24 C25 C25A 173.5(3) . . . . ? C24A C24 C25 C25A 4.5(5) . . . . ? U2 C24 C25 C25A -115.1(3) . . . . ? C23 C24 C25 U2 -71.4(2) . . . . ? C24A C24 C25 U2 119.6(3) . . . . ? N2 U2 C25 C26 -175.33(17) . . . . ? N1 U2 C25 C26 114.20(18) . . . . ? N3 U2 C25 C26 -77.8(2) . . . . ? O1 U2 C25 C26 29.8(2) . . . . ? C24 U2 C25 C26 -113.9(3) . . . . ? C23 U2 C25 C26 -75.4(2) . . . . ? C3 U2 C25 C26 169.74(18) . . . . ? C7 U2 C25 C26 -141.98(17) . . . . ? C2 U2 C25 C26 142.90(19) . . . . ? C22 U2 C25 C26 -35.70(17) . . . . ? C8 U2 C25 C26 -112.03(18) . . . . ? N2 U2 C25 C24 -61.4(2) . . . . ? N1 U2 C25 C24 -131.9(2) . . . . ? N3 U2 C25 C24 36.1(3) . . . . ? O1 U2 C25 C24 143.7(2) . . . . ? C23 U2 C25 C24 38.48(19) . . . . ? C3 U2 C25 C24 -76.3(2) . . . . ? C7 U2 C25 C24 -28.1(2) . . . . ? C2 U2 C25 C24 -103.2(2) . . . . ? C22 U2 C25 C24 78.2(2) . . . . ? C8 U2 C25 C24 1.9(2) . . . . ? N2 U2 C25 C25A 59.4(3) . . . . ? N1 U2 C25 C25A -11.0(2) . . . . ? N3 U2 C25 C25A 157.0(2) . . . . ? O1 U2 C25 C25A -95.5(2) . . . . ? C24 U2 C25 C25A 120.9(3) . . . . ? C23 U2 C25 C25A 159.3(3) . . . . ? C3 U2 C25 C25A 44.5(2) . . . . ? C7 U2 C25 C25A 92.8(2) . . . . ? C2 U2 C25 C25A 17.7(2) . . . . ? C22 U2 C25 C25A -160.9(3) . . . . ? C8 U2 C25 C25A 122.7(2) . . . . ? C24 C25 C26 C22 0.2(3) . . . . ? C25A C25 C26 C22 -174.0(3) . . . . ? U2 C25 C26 C22 65.8(2) . . . . ? C24 C25 C26 C26A 167.6(3) . . . . ? C25A C25 C26 C26A -6.6(5) . . . . ? U2 C25 C26 C26A -126.7(3) . . . . ? C24 C25 C26 U2 -65.7(2) . . . . ? C25A C25 C26 U2 120.2(3) . . . . ? C23 C22 C26 C25 0.4(3) . . . . ? C22A C22 C26 C25 171.4(3) . . . . ? U2 C22 C26 C25 -65.4(2) . . . . ? C23 C22 C26 C26A -166.7(3) . . . . ? C22A C22 C26 C26A 4.4(5) . . . . ? U2 C22 C26 C26A 127.6(3) . . . . ? C23 C22 C26 U2 65.8(2) . . . . ? C22A C22 C26 U2 -123.2(3) . . . . ? N2 U2 C26 C25 7.5(3) . . . . ? N1 U2 C26 C25 -69.15(18) . . . . ? N3 U2 C26 C25 131.33(18) . . . . ? O1 U2 C26 C25 -152.11(18) . . . . ? C24 U2 C26 C25 37.21(18) . . . . ? C23 U2 C26 C25 78.23(19) . . . . ? C3 U2 C26 C25 -11.9(2) . . . . ? C7 U2 C26 C25 53.0(2) . . . . ? C2 U2 C26 C25 -38.64(19) . . . . ? C22 U2 C26 C25 115.4(2) . . . . ? C8 U2 C26 C25 91.9(2) . . . . ? N2 U2 C26 C22 -107.9(2) . . . . ? N1 U2 C26 C22 175.46(16) . . . . ? N3 U2 C26 C22 15.9(2) . . . . ? O1 U2 C26 C22 92.50(17) . . . . ? C24 U2 C26 C22 -78.18(19) . . . . ? C23 U2 C26 C22 -37.16(17) . . . . ? C3 U2 C26 C22 -127.26(17) . . . . ? C7 U2 C26 C22 -62.4(2) . . . . ? C25 U2 C26 C22 -115.4(2) . . . . ? C2 U2 C26 C22 -154.03(16) . . . . ? C8 U2 C26 C22 -23.5(2) . . . . ? N2 U2 C26 C26A 128.1(3) . . . . ? N1 U2 C26 C26A 51.5(3) . . . . ? N3 U2 C26 C26A -108.1(3) . . . . ? O1 U2 C26 C26A -31.5(3) . . . . ? C24 U2 C26 C26A 157.8(3) . . . . ? C23 U2 C26 C26A -161.2(3) . . . . ? C3 U2 C26 C26A 108.7(3) . . . . ? C7 U2 C26 C26A 173.6(2) . . . . ? C25 U2 C26 C26A 120.6(4) . . . . ? C2 U2 C26 C26A 82.0(3) . . . . ? C22 U2 C26 C26A -124.0(3) . . . . ? C8 U2 C26 C26A -147.5(3) . . . . ? C30 O1 C27 C28 -37.8(4) . . . . ? U2 O1 C27 C28 140.1(3) . . . . ? O1 C27 C28 C29 25.4(4) . . . . ? C27 C28 C29 C30 -4.8(4) . . . . ? C16B N1B C2B C3B 134.4(3) . . . . ? U1 N1B C2B C3B -35.4(3) . . . . ? C16B N1B C2B C999 -44.6(4) . . . . ? U1 N1B C2B C999 145.6(2) . . . . ? C16B N1B C2B U1 169.8(3) . . . . ? N2B U1 C2B C3B 25.72(16) . . . . ? N1B U1 C2B C3B 148.5(3) . . . . ? N3B U1 C2B C3B 45.0(2) . . . . ? O2 U1 C2B C3B 138.91(17) . . . . ? C24B U1 C2B C3B -79.62(19) . . . . ? C23B U1 C2B C3B -74.3(2) . . . . ? C25B U1 C2B C3B -108.30(19) . . . . ? C7B U1 C2B C3B 11.21(18) . . . . ? C22B U1 C2B C3B -107.72(19) . . . . ? C26B U1 C2B C3B -124.89(18) . . . . ? N2B U1 C2B N1B -122.7(2) . . . . ? N3B U1 C2B N1B -103.45(19) . . . . ? O2 U1 C2B N1B -9.55(19) . . . . ? C24B U1 C2B N1B 131.92(18) . . . . ? C23B U1 C2B N1B 137.23(17) . . . . ? C3B U1 C2B N1B -148.5(3) . . . . ? C25B U1 C2B N1B 103.25(18) . . . . ? C7B U1 C2B N1B -137.24(18) . . . . ? C22B U1 C2B N1B 103.83(19) . . . . ? C26B U1 C2B N1B 86.65(18) . . . . ? N2B U1 C2B C999 153.9(5) . . . . ? N1B U1 C2B C999 -83.4(5) . . . . ? N3B U1 C2B C999 173.1(5) . . . . ? O2 U1 C2B C999 -93.0(5) . . . . ? C24B U1 C2B C999 48.5(5) . . . . ? C23B U1 C2B C999 53.8(5) . . . . ? C3B U1 C2B C999 128.1(6) . . . . ? C25B U1 C2B C999 19.8(5) . . . . ? C7B U1 C2B C999 139.3(5) . . . . ? C22B U1 C2B C999 20.4(6) . . . . ? C26B U1 C2B C999 3.2(5) . . . . ? C27 O1 C30 C29 35.0(4) . . . . ? U2 O1 C30 C29 -143.5(2) . . . . ? C28 C29 C30 O1 -17.6(4) . . . . ? N1B C2B C3B N2B -7.7(4) . . . . ? C999 C2B C3B N2B 171.3(3) . . . . ? U1 C2B C3B N2B -36.6(2) . . . . ? N1B C2B C3B C4B 172.0(3) . . . . ? C999 C2B C3B C4B -9.0(5) . . . . ? U1 C2B C3B C4B 143.1(3) . . . . ? N1B C2B C3B U1 28.9(3) . . . . ? C999 C2B C3B U1 -152.2(3) . . . . ? C7B N2B C3B C2B 158.4(3) . . . . ? U1 N2B C3B C2B 48.5(3) . . . . ? C7B N2B C3B C4B -21.3(4) . . . . ? U1 N2B C3B C4B -131.2(2) . . . . ? C7B N2B C3B U1 109.9(3) . . . . ? N2B U1 C3B C2B -135.8(3) . . . . ? N1B U1 C3B C2B -18.31(17) . . . . ? N3B U1 C3B C2B -142.31(18) . . . . ? O2 U1 C3B C2B -54.2(2) . . . . ? C24B U1 C3B C2B 99.51(19) . . . . ? C23B U1 C3B C2B 118.04(19) . . . . ? C25B U1 C3B C2B 71.09(19) . . . . ? C7B U1 C3B C2B -165.9(2) . . . . ? C22B U1 C3B C2B 98.8(2) . . . . ? C26B U1 C3B C2B 66.4(2) . . . . ? N1B U1 C3B N2B 117.5(2) . . . . ? N3B U1 C3B N2B -6.5(2) . . . . ? O2 U1 C3B N2B 81.6(2) . . . . ? C24B U1 C3B N2B -124.7(2) . . . . ? C23B U1 C3B N2B -106.14(19) . . . . ? C25B U1 C3B N2B -153.08(19) . . . . ? C7B U1 C3B N2B -30.09(17) . . . . ? C2B U1 C3B N2B 135.8(3) . . . . ? C22B U1 C3B N2B -125.42(19) . . . . ? C26B U1 C3B N2B -157.81(18) . . . . ? N2B U1 C3B C4B 89.9(4) . . . . ? N1B U1 C3B C4B -152.6(4) . . . . ? N3B U1 C3B C4B 83.4(3) . . . . ? O2 U1 C3B C4B 171.5(3) . . . . ? C24B U1 C3B C4B -34.8(3) . . . . ? C23B U1 C3B C4B -16.3(3) . . . . ? C25B U1 C3B C4B -63.2(3) . . . . ? C7B U1 C3B C4B 59.8(3) . . . . ? C2B U1 C3B C4B -134.3(4) . . . . ? C22B U1 C3B C4B -35.5(4) . . . . ? C26B U1 C3B C4B -67.9(3) . . . . ? C2B C3B C4B C5B -170.0(3) . . . . ? N2B C3B C4B C5B 9.7(4) . . . . ? U1 C3B C4B C5B -52.0(4) . . . . ? C3B C4B C5B C6B 0.1(5) . . . . ? C4B C5B C6B C7B 0.6(5) . . . . ? C3B N2B C7B C8B -157.1(3) . . . . ? U1 N2B C7B C8B -48.7(3) . . . . ? C3B N2B C7B C6B 22.1(4) . . . . ? U1 N2B C7B C6B 130.6(2) . . . . ? C3B N2B C7B U1 -108.4(3) . . . . ? C5B C6B C7B C8B 167.8(3) . . . . ? C5B C6B C7B N2B -11.3(4) . . . . ? C5B C6B C7B U1 48.2(5) . . . . ? N2B U1 C7B C8B 136.3(3) . . . . ? N1B U1 C7B C8B 141.08(19) . . . . ? N3B U1 C7B C8B 16.81(17) . . . . ? O2 U1 C7B C8B 51.2(2) . . . . ? C24B U1 C7B C8B -108.5(2) . . . . ? C23B U1 C7B C8B -78.5(2) . . . . ? C3B U1 C7B C8B 167.6(2) . . . . ? C25B U1 C7B C8B -121.68(19) . . . . ? C2B U1 C7B C8B 161.0(2) . . . . ? C22B U1 C7B C8B -67.4(2) . . . . ? C26B U1 C7B C8B -95.4(2) . . . . ? N1B U1 C7B N2B 4.78(19) . . . . ? N3B U1 C7B N2B -119.5(2) . . . . ? O2 U1 C7B N2B -85.1(2) . . . . ? C24B U1 C7B N2B 115.16(19) . . . . ? C23B U1 C7B N2B 145.23(19) . . . . ? C3B U1 C7B N2B 31.33(16) . . . . ? C25B U1 C7B N2B 102.02(19) . . . . ? C2B U1 C7B N2B 24.66(18) . . . . ? C22B U1 C7B N2B 156.29(17) . . . . ? C26B U1 C7B N2B 128.30(19) . . . . ? N2B U1 C7B C6B -88.7(4) . . . . ? N1B U1 C7B C6B -84.0(3) . . . . ? N3B U1 C7B C6B 151.8(4) . . . . ? O2 U1 C7B C6B -173.8(3) . . . . ? C24B U1 C7B C6B 26.4(4) . . . . ? C23B U1 C7B C6B 56.5(4) . . . . ? C3B U1 C7B C6B -57.4(3) . . . . ? C25B U1 C7B C6B 13.3(4) . . . . ? C2B U1 C7B C6B -64.1(3) . . . . ? C22B U1 C7B C6B 67.5(4) . . . . ? C26B U1 C7B C6B 39.5(4) . . . . ? N2B C7B C8B N3B 9.7(4) . . . . ? C6B C7B C8B N3B -169.4(3) . . . . ? U1 C7B C8B N3B -25.7(2) . . . . ? N2B C7B C8B C9B -170.7(3) . . . . ? C6B C7B C8B C9B 10.2(5) . . . . ? U1 C7B C8B C9B 153.8(3) . . . . ? N2B C7B C8B U1 35.5(2) . . . . ? C6B C7B C8B U1 -143.6(3) . . . . ? C10B N3B C8B C7B -138.5(3) . . . . ? U1 N3B C8B C7B 32.1(3) . . . . ? C10B N3B C8B C9B 41.9(4) . . . . ? U1 N3B C8B C9B -147.5(2) . . . . ? C10B N3B C8B U1 -170.6(3) . . . . ? N2B U1 C8B C7B -25.00(18) . . . . ? N1B U1 C8B C7B -46.2(2) . . . . ? N3B U1 C8B C7B -150.5(3) . . . . ? O2 U1 C8B C7B -139.97(18) . . . . ? C24B U1 C8B C7B 73.9(2) . . . . ? C23B U1 C8B C7B 101.1(2) . . . . ? C3B U1 C8B C7B -9.87(19) . . . . ? C25B U1 C8B C7B 75.1(2) . . . . ? C2B U1 C8B C7B -19.3(2) . . . . ? C22B U1 C8B C7B 122.81(19) . . . . ? C26B U1 C8B C7B 112.5(2) . . . . ? N2B U1 C8B N3B 125.5(2) . . . . ? N1B U1 C8B N3B 104.3(2) . . . . ? O2 U1 C8B N3B 10.5(2) . . . . ? C24B U1 C8B N3B -135.63(19) . . . . ? C23B U1 C8B N3B -108.4(2) . . . . ? C3B U1 C8B N3B 140.7(2) . . . . ? C25B U1 C8B N3B -134.38(18) . . . . ? C7B U1 C8B N3B 150.5(3) . . . . ? C2B U1 C8B N3B 131.18(19) . . . . ? C22B U1 C8B N3B -86.67(19) . . . . ? C26B U1 C8B N3B -97.0(2) . . . . ? N2B U1 C8B C9B -154.6(5) . . . . ? N1B U1 C8B C9B -175.8(4) . . . . ? N3B U1 C8B C9B 79.8(5) . . . . ? O2 U1 C8B C9B 90.4(5) . . . . ? C24B U1 C8B C9B -55.8(5) . . . . ? C23B U1 C8B C9B -28.6(5) . . . . ? C3B U1 C8B C9B -139.5(5) . . . . ? C25B U1 C8B C9B -54.5(5) . . . . ? C7B U1 C8B C9B -129.6(5) . . . . ? C2B U1 C8B C9B -149.0(5) . . . . ? C22B U1 C8B C9B -6.8(5) . . . . ? C26B U1 C8B C9B -17.1(5) . . . . ? C8B N3B C10B C11B -115.9(3) . . . . ? U1 N3B C10B C11B 79.2(4) . . . . ? C8B N3B C10B C15B 65.4(4) . . . . ? U1 N3B C10B C15B -99.5(4) . . . . ? C15B C10B C11B C12B 0.2(5) . . . . ? N3B C10B C11B C12B -178.5(3) . . . . ? C15B C10B C11B C11C -179.5(3) . . . . ? N3B C10B C11B C11C 1.8(5) . . . . ? C10B C11B C12B C13B -0.2(5) . . . . ? C11C C11B C12B C13B 179.5(3) . . . . ? C11B C12B C13B C14B 0.7(5) . . . . ? C11B C12B C13B C13C -177.6(3) . . . . ? C12B C13B C14B C15B -1.2(5) . . . . ? C13C C13B C14B C15B 177.0(3) . . . . ? C11B C10B C15B C14B -0.7(5) . . . . ? N3B C10B C15B C14B 178.1(3) . . . . ? C11B C10B C15B C15C -178.8(3) . . . . ? N3B C10B C15B C15C 0.0(5) . . . . ? C13B C14B C15B C10B 1.2(5) . . . . ? C13B C14B C15B C15C 179.3(4) . . . . ? C2B N1B C16B C21B 123.3(3) . . . . ? U1 N1B C16B C21B -73.6(4) . . . . ? C2B N1B C16B C17B -60.6(4) . . . . ? U1 N1B C16B C17B 102.5(4) . . . . ? C21B C16B C17B C18B 0.9(5) . . . . ? N1B C16B C17B C18B -175.4(3) . . . . ? C21B C16B C17B C17C 179.9(3) . . . . ? N1B C16B C17B C17C 3.6(5) . . . . ? C16B C17B C18B C19B -0.3(5) . . . . ? C17C C17B C18B C19B -179.3(3) . . . . ? C17B C18B C19B C20B 0.0(5) . . . . ? C17B C18B C19B C19C -179.2(3) . . . . ? C18B C19B C20B C21B -0.4(5) . . . . ? C19C C19B C20B C21B 178.9(3) . . . . ? C19B C20B C21B C16B 0.9(5) . . . . ? C19B C20B C21B C21C -178.1(3) . . . . ? N1B C16B C21B C20B 175.0(3) . . . . ? C17B C16B C21B C20B -1.2(5) . . . . ? N1B C16B C21B C21C -6.0(5) . . . . ? C17B C16B C21B C21C 177.8(3) . . . . ? N2B U1 C22B C23B -4.0(3) . . . . ? N1B U1 C22B C23B 117.8(2) . . . . ? N3B U1 C22B C23B -78.5(2) . . . . ? O2 U1 C22B C23B -160.17(19) . . . . ? C24B U1 C22B C23B 38.78(19) . . . . ? C3B U1 C22B C23B 39.8(2) . . . . ? C25B U1 C22B C23B 78.8(2) . . . . ? C7B U1 C22B C23B -23.2(2) . . . . ? C2B U1 C22B C23B 78.0(2) . . . . ? C26B U1 C22B C23B 114.4(3) . . . . ? N2B U1 C22B C26B -118.4(2) . . . . ? N1B U1 C22B C26B 3.4(2) . . . . ? N3B U1 C22B C26B 167.06(18) . . . . ? O2 U1 C22B C26B 85.40(19) . . . . ? C24B U1 C22B C26B -75.7(2) . . . . ? C23B U1 C22B C26B -114.4(3) . . . . ? C3B U1 C22B C26B -74.6(2) . . . . ? C25B U1 C22B C26B -35.64(17) . . . . ? C7B U1 C22B C26B -137.68(18) . . . . ? C2B U1 C22B C26B -36.4(2) . . . . ? N2B U1 C22B C22C 116.3(3) . . . . ? N1B U1 C22B C22C -121.8(3) . . . . ? N3B U1 C22B C22C 41.8(3) . . . . ? O2 U1 C22B C22C -39.8(3) . . . . ? C24B U1 C22B C22C 159.1(3) . . . . ? C23B U1 C22B C22C 120.3(4) . . . . ? C3B U1 C22B C22C 160.1(2) . . . . ? C25B U1 C22B C22C -160.9(3) . . . . ? C7B U1 C22B C22C 97.1(3) . . . . ? C2B U1 C22B C22C -161.7(2) . . . . ? C26B U1 C22B C22C -125.2(4) . . . . ? C26B C22B C23B C24B -0.1(3) . . . . ? C22C C22B C23B C24B 171.3(3) . . . . ? U1 C22B C23B C24B -69.6(2) . . . . ? C26B C22B C23B C23C -174.5(3) . . . . ? C22C C22B C23B C23C -3.2(5) . . . . ? U1 C22B C23B C23C 115.9(3) . . . . ? C26B C22B C23B U1 69.5(2) . . . . ? C22C C22B C23B U1 -119.2(3) . . . . ? N2B U1 C23B C22B 177.40(18) . . . . ? N1B U1 C23B C22B -91.7(2) . . . . ? N3B U1 C23B C22B 106.0(2) . . . . ? O2 U1 C23B C22B 22.7(2) . . . . ? C24B U1 C23B C22B -111.4(3) . . . . ? C3B U1 C23B C22B -150.67(18) . . . . ? C25B U1 C23B C22B -74.3(2) . . . . ? C7B U1 C23B C22B 159.78(19) . . . . ? C2B U1 C23B C22B -122.07(19) . . . . ? C26B U1 C23B C22B -35.80(18) . . . . ? N2B U1 C23B C24B -71.2(2) . . . . ? N1B U1 C23B C24B 19.8(3) . . . . ? N3B U1 C23B C24B -142.6(2) . . . . ? O2 U1 C23B C24B 134.13(19) . . . . ? C3B U1 C23B C24B -39.2(2) . . . . ? C25B U1 C23B C24B 37.16(19) . . . . ? C7B U1 C23B C24B -88.8(2) . . . . ? C2B U1 C23B C24B -10.6(2) . . . . ? C22B U1 C23B C24B 111.4(3) . . . . ? C26B U1 C23B C24B 75.6(2) . . . . ? N2B U1 C23B C23C 50.7(3) . . . . ? N1B U1 C23B C23C 141.6(2) . . . . ? N3B U1 C23B C23C -20.7(3) . . . . ? O2 U1 C23B C23C -104.0(3) . . . . ? C24B U1 C23B C23C 121.8(4) . . . . ? C3B U1 C23B C23C 82.6(3) . . . . ? C25B U1 C23B C23C 159.0(3) . . . . ? C7B U1 C23B C23C 33.0(3) . . . . ? C2B U1 C23B C23C 111.2(3) . . . . ? C22B U1 C23B C23C -126.7(4) . . . . ? C26B U1 C23B C23C -162.5(3) . . . . ? C22B C23B C24B C25B 0.4(4) . . . . ? C23C C23B C24B C25B 175.0(3) . . . . ? U1 C23B C24B C25B -73.4(2) . . . . ? C22B C23B C24B C24C -172.2(3) . . . . ? C23C C23B C24B C24C 2.4(5) . . . . ? U1 C23B C24B C24C 114.1(3) . . . . ? C22B C23B C24B U1 73.7(2) . . . . ? C23C C23B C24B U1 -111.7(3) . . . . ? N2B U1 C24B C25B -129.2(2) . . . . ? N1B U1 C24B C25B -53.9(2) . . . . ? N3B U1 C24B C25B 155.85(19) . . . . ? O2 U1 C24B C25B 47.1(3) . . . . ? C23B U1 C24B C25B 112.4(3) . . . . ? C3B U1 C24B C25B -104.3(2) . . . . ? C7B U1 C24B C25B -155.7(2) . . . . ? C2B U1 C24B C25B -76.8(2) . . . . ? C22B U1 C24B C25B 75.0(2) . . . . ? C26B U1 C24B C25B 36.41(19) . . . . ? N2B U1 C24B C23B 118.5(2) . . . . ? N1B U1 C24B C23B -166.27(19) . . . . ? N3B U1 C24B C23B 43.5(2) . . . . ? O2 U1 C24B C23B -65.3(2) . . . . ? C3B U1 C24B C23B 143.3(2) . . . . ? C25B U1 C24B C23B -112.4(3) . . . . ? C7B U1 C24B C23B 91.9(2) . . . . ? C2B U1 C24B C23B 170.8(2) . . . . ? C22B U1 C24B C23B -37.40(19) . . . . ? C26B U1 C24B C23B -76.0(2) . . . . ? N2B U1 C24B C24C -4.5(3) . . . . ? N1B U1 C24B C24C 70.8(3) . . . . ? N3B U1 C24B C24C -79.4(3) . . . . ? O2 U1 C24B C24C 171.8(2) . . . . ? C23B U1 C24B C24C -122.9(4) . . . . ? C3B U1 C24B C24C 20.4(3) . . . . ? C25B U1 C24B C24C 124.7(4) . . . . ? C7B U1 C24B C24C -31.0(3) . . . . ? C2B U1 C24B C24C 47.9(3) . . . . ? C22B U1 C24B C24C -160.3(3) . . . . ? C26B U1 C24B C24C 161.1(3) . . . . ? C23B C24B C25B C26B -0.5(4) . . . . ? C24C C24B C25B C26B 172.0(3) . . . . ? U1 C24B C25B C26B -71.6(2) . . . . ? C23B C24B C25B C25C -174.4(3) . . . . ? C24C C24B C25B C25C -1.9(5) . . . . ? U1 C24B C25B C25C 114.5(3) . . . . ? C23B C24B C25B U1 71.1(2) . . . . ? C24C C24B C25B U1 -116.4(3) . . . . ? N2B U1 C25B C24B 60.4(2) . . . . ? N1B U1 C25B C24B 130.5(2) . . . . ? N3B U1 C25B C24B -37.7(3) . . . . ? O2 U1 C25B C24B -146.4(2) . . . . ? C23B U1 C25B C24B -38.1(2) . . . . ? C3B U1 C25B C24B 75.4(2) . . . . ? C7B U1 C25B C24B 27.6(2) . . . . ? C2B U1 C25B C24B 101.9(2) . . . . ? C22B U1 C25B C24B -77.5(2) . . . . ? C26B U1 C25B C24B -113.1(3) . . . . ? N2B U1 C25B C26B 173.46(19) . . . . ? N1B U1 C25B C26B -116.4(2) . . . . ? N3B U1 C25B C26B 75.4(2) . . . . ? O2 U1 C25B C26B -33.3(2) . . . . ? C24B U1 C25B C26B 113.1(3) . . . . ? C23B U1 C25B C26B 74.9(2) . . . . ? C3B U1 C25B C26B -171.5(2) . . . . ? C7B U1 C25B C26B 140.71(19) . . . . ? C2B U1 C25B C26B -145.1(2) . . . . ? C22B U1 C25B C26B 35.53(19) . . . . ? N2B U1 C25B C25C -61.4(3) . . . . ? N1B U1 C25B C25C 8.7(3) . . . . ? N3B U1 C25B C25C -159.5(2) . . . . ? O2 U1 C25B C25C 91.8(3) . . . . ? C24B U1 C25B C25C -121.8(4) . . . . ? C23B U1 C25B C25C -159.9(3) . . . . ? C3B U1 C25B C25C -46.4(3) . . . . ? C7B U1 C25B C25C -94.2(3) . . . . ? C2B U1 C25B C25C -19.9(3) . . . . ? C22B U1 C25B C25C 160.6(3) . . . . ? C26B U1 C25B C25C 125.1(4) . . . . ? C24B C25B C26B C22B 0.5(3) . . . . ? C25C C25B C26B C22B 174.4(3) . . . . ? U1 C25B C26B C22B -65.8(2) . . . . ? C24B C25B C26B C26C -167.8(3) . . . . ? C25C C25B C26B C26C 6.1(5) . . . . ? U1 C25B C26B C26C 125.9(3) . . . . ? C24B C25B C26B U1 66.3(2) . . . . ? C25C C25B C26B U1 -119.8(3) . . . . ? C23B C22B C26B C25B -0.3(3) . . . . ? C22C C22B C26B C25B -171.5(3) . . . . ? U1 C22B C26B C25B 64.7(2) . . . . ? C23B C22B C26B C26C 168.0(3) . . . . ? C22C C22B C26B C26C -3.2(5) . . . . ? U1 C22B C26B C26C -127.0(3) . . . . ? C23B C22B C26B U1 -65.0(2) . . . . ? C22C C22B C26B U1 123.7(3) . . . . ? N2B U1 C26B C25B -10.7(3) . . . . ? N1B U1 C26B C25B 67.0(2) . . . . ? N3B U1 C26B C25B -132.16(19) . . . . ? O2 U1 C26B C25B 149.7(2) . . . . ? C24B U1 C26B C25B -37.69(19) . . . . ? C23B U1 C26B C25B -78.8(2) . . . . ? C3B U1 C26B C25B 10.0(2) . . . . ? C7B U1 C26B C25B -55.6(3) . . . . ? C2B U1 C26B C25B 36.7(2) . . . . ? C22B U1 C26B C25B -115.6(3) . . . . ? N2B U1 C26B C22B 104.9(2) . . . . ? N1B U1 C26B C22B -177.39(18) . . . . ? N3B U1 C26B C22B -16.5(2) . . . . ? O2 U1 C26B C22B -94.67(19) . . . . ? C24B U1 C26B C22B 77.9(2) . . . . ? C23B U1 C26B C22B 36.78(18) . . . . ? C3B U1 C26B C22B 125.57(19) . . . . ? C25B U1 C26B C22B 115.6(3) . . . . ? C7B U1 C26B C22B 60.0(2) . . . . ? C2B U1 C26B C22B 152.27(19) . . . . ? N2B U1 C26B C26C -132.1(3) . . . . ? N1B U1 C26B C26C -54.4(3) . . . . ? N3B U1 C26B C26C 106.4(3) . . . . ? O2 U1 C26B C26C 28.3(3) . . . . ? C24B U1 C26B C26C -159.1(4) . . . . ? C23B U1 C26B C26C 159.8(3) . . . . ? C3B U1 C26B C26C -111.5(3) . . . . ? C25B U1 C26B C26C -121.4(4) . . . . ? C7B U1 C26B C26C -177.0(3) . . . . ? C2B U1 C26B C26C -84.8(3) . . . . ? C22B U1 C26B C26C 123.0(4) . . . . ? C30B O2 C27B C28B 38.6(4) . . . . ? U1 O2 C27B C28B -140.7(3) . . . . ? O2 C27B C28B C29B -26.8(4) . . . . ? C27B C28B C29B C30B 6.4(4) . . . . ? C27B O2 C30B C29B -35.0(4) . . . . ? U1 O2 C30B C29B 144.4(2) . . . . ? C28B C29B C30B O2 16.4(4) . . . . ? _iucr_refine_instruction_details ; TITL XL IN P-1 CELL 0.71073 11.0872 17.1526 20.616 69.371 82.26 89.376 ZERR 4 0.0001 0.0003 0.0003 0.001 0.001 0.001 LATT 1 SFAC C H N U O UNIT 188 244 12 4 1 OMIT -1 -2 2 OMIT 1 -2 2 OMIT 0 -1 2 OMIT 1 2 2 OMIT 1 0 4 OMIT 3 3 9 OMIT 1 0 0 OMIT -1 1 0 OMIT 1 1 0 OMIT 0 2 0 OMIT 0 -2 1 OMIT -1 0 1 OMIT 0 0 1 OMIT 1 0 1 OMIT 1 1 1 OMIT -1 2 1 OMIT -1 0 2 OMIT 1 0 2 OMIT -1 2 2 OMIT 0 -1 4 OMIT 0 -11 15 rem dfix 1.54 c8b c7b c8b c9b L.S. 5 PLAN -20 SIZE 0.225 0.275 0.3 TEMP 24.85 BOND $H CONF FMAP 2 ACTA 50.0 WGHT 0.008200 FVAR 0.16369 U1 4 0.203317 0.475736 0.197246 11.00000 0.01792 0.01743 = 0.01531 -0.00506 -0.00362 0.00225 U2 4 -0.296884 -0.025263 0.198637 11.00000 0.01486 0.01724 = 0.01588 -0.00591 -0.00185 -0.00056 O1 5 -0.192337 -0.126090 0.291116 11.00000 0.03123 0.03061 = 0.02375 -0.00743 -0.00916 0.00626 O2 5 0.061536 0.378289 0.294091 11.00000 0.03405 0.02618 = 0.02267 -0.00198 0.00160 -0.00377 N1 3 -0.223369 0.072147 0.238197 11.00000 0.01846 0.02261 = 0.02332 -0.01031 -0.00675 0.00139 N2 3 -0.449494 0.051163 0.216955 11.00000 0.01583 0.02047 = 0.02458 -0.00872 -0.00474 -0.00191 N3 3 -0.465899 -0.111952 0.256891 11.00000 0.02052 0.01881 = 0.01911 -0.00529 -0.00057 -0.00111 N1B 3 0.115758 0.573496 0.239703 11.00000 0.01729 0.02080 = 0.02188 -0.00551 -0.00494 0.00149 N2B 3 0.350417 0.545188 0.217803 11.00000 0.01810 0.02001 = 0.02828 -0.00652 -0.00256 0.00042 N3B 3 0.343751 0.382902 0.251062 11.00000 0.02198 0.01820 = 0.02270 -0.00570 -0.00868 0.00338 C1 1 -0.213910 0.225485 0.167781 11.00000 0.02788 0.02337 = 0.03806 -0.00761 -0.00418 -0.00328 AFIX 137 H1A 2 -0.256686 0.264786 0.133722 11.00000 -1.50000 H1B 2 -0.133092 0.220504 0.146494 11.00000 -1.50000 H1C 2 -0.209351 0.244502 0.205990 11.00000 -1.50000 AFIX 0 C2 1 -0.280807 0.141724 0.194691 11.00000 0.02442 0.01609 = 0.02225 -0.00647 0.00103 -0.00463 C3 1 -0.393402 0.129781 0.178991 11.00000 0.02068 0.02193 = 0.02298 -0.01313 -0.00271 0.00303 C4 1 -0.458931 0.191481 0.126905 11.00000 0.03155 0.02019 = 0.03239 -0.00639 -0.00980 0.00433 AFIX 43 H4 2 -0.432616 0.247191 0.106533 11.00000 -1.20000 AFIX 0 C5 1 -0.564840 0.160661 0.109687 11.00000 0.03543 0.03836 = 0.02782 -0.01428 -0.01185 0.01973 AFIX 43 H5 2 -0.607380 0.198232 0.076998 11.00000 -1.20000 AFIX 0 C6 1 -0.608672 0.077791 0.138740 11.00000 0.01600 0.03709 = 0.02882 -0.01224 -0.00824 0.00205 AFIX 43 H6 2 -0.678221 0.060431 0.126104 11.00000 -1.20000 AFIX 0 C7 1 -0.539449 0.018703 0.190616 11.00000 0.01561 0.02827 = 0.02238 -0.01190 -0.00219 0.00285 C8 1 -0.553956 -0.066566 0.215996 11.00000 0.01833 0.02804 = 0.02405 -0.01438 0.00153 -0.00200 C9 1 -0.656907 -0.112668 0.203463 11.00000 0.02551 0.03789 = 0.03892 -0.01673 -0.00683 -0.00674 AFIX 137 H9A 2 -0.709257 -0.139259 0.246781 11.00000 -1.50000 H9B 2 -0.625049 -0.154097 0.185079 11.00000 -1.50000 H9C 2 -0.702479 -0.074233 0.170484 11.00000 -1.50000 AFIX 0 C10 1 -0.512252 -0.181105 0.318961 11.00000 0.01782 0.02673 = 0.01845 -0.00631 -0.00334 -0.00516 C11 1 -0.476615 -0.261456 0.326688 11.00000 0.01729 0.03172 = 0.02475 -0.00728 -0.00404 -0.00623 C12 1 -0.518342 -0.326692 0.389276 11.00000 0.02552 0.02391 = 0.03119 -0.00398 -0.00854 -0.00606 AFIX 43 H12 2 -0.493697 -0.380371 0.394730 11.00000 -1.20000 AFIX 0 C13 1 -0.593671 -0.314353 0.442410 11.00000 0.02599 0.04275 = 0.02208 -0.00363 -0.00682 -0.01003 C14 1 -0.627772 -0.233796 0.433562 11.00000 0.02834 0.05269 = 0.02299 -0.01575 0.00428 -0.00935 AFIX 43 H14 2 -0.678360 -0.224328 0.469639 11.00000 -1.20000 AFIX 0 C15 1 -0.589207 -0.166396 0.372695 11.00000 0.02421 0.03083 = 0.03093 -0.01347 0.00026 -0.00862 C16 1 -0.163395 0.083869 0.291378 11.00000 0.02365 0.01469 = 0.02285 -0.00293 -0.00296 -0.00343 C17 1 -0.232879 0.103762 0.345493 11.00000 0.02550 0.01901 = 0.02817 -0.00713 -0.00313 -0.00726 C18 1 -0.175573 0.110896 0.399469 11.00000 0.03685 0.03074 = 0.02196 -0.01031 -0.00114 -0.00346 AFIX 43 H18 2 -0.221251 0.125075 0.434667 11.00000 -1.20000 AFIX 0 C19 1 -0.052500 0.097472 0.402210 11.00000 0.04787 0.03004 = 0.02136 -0.00207 -0.01261 -0.01222 C20 1 0.013189 0.077462 0.349708 11.00000 0.02523 0.02955 = 0.03590 -0.00700 -0.01238 -0.00113 AFIX 43 H20 2 0.095787 0.068246 0.351024 11.00000 -1.20000 AFIX 0 C21 1 -0.039600 0.070345 0.293939 11.00000 0.02404 0.02181 = 0.02492 -0.00523 -0.00509 -0.00324 C22 1 -0.181489 -0.102357 0.105434 11.00000 0.01962 0.02401 = 0.01787 -0.01094 0.00359 0.00034 C23 1 -0.282063 -0.058629 0.076377 11.00000 0.01873 0.02829 = 0.01726 -0.00837 0.00032 -0.00235 C24 1 -0.253298 0.027977 0.055787 11.00000 0.01816 0.02919 = 0.01166 -0.00442 -0.00025 0.00608 C25 1 -0.135147 0.037064 0.071116 11.00000 0.02275 0.02325 = 0.01343 -0.00578 0.00333 -0.00206 C26 1 -0.090924 -0.043041 0.101759 11.00000 0.01967 0.02765 = 0.01572 -0.00919 0.00108 0.00159 C27 1 -0.090179 -0.179719 0.296564 11.00000 0.04659 0.04135 = 0.03996 -0.01790 -0.01437 0.01932 AFIX 23 H27C 2 -0.033614 -0.161637 0.253397 11.00000 -1.20000 H27D 2 -0.117298 -0.236924 0.306834 11.00000 -1.20000 AFIX 0 C28 1 -0.030990 -0.171855 0.356431 11.00000 0.04612 0.05167 = 0.07610 -0.02260 -0.03570 0.00976 AFIX 23 H28C 2 0.034311 -0.129386 0.339144 11.00000 -1.20000 H28D 2 0.001402 -0.224424 0.383080 11.00000 -1.20000 AFIX 0 C29 1 -0.137196 -0.146530 0.401847 11.00000 0.05644 0.05972 = 0.03797 -0.01427 -0.02296 0.00008 AFIX 23 H29C 2 -0.156222 -0.190001 0.447467 11.00000 -1.20000 H29D 2 -0.115927 -0.095217 0.408169 11.00000 -1.20000 AFIX 0 C2B 1 0.196343 0.640975 0.198340 11.00000 0.02810 0.01794 = 0.02512 -0.00947 -0.00938 0.00393 C30 1 -0.242248 -0.134940 0.361760 11.00000 0.04143 0.04616 = 0.02295 -0.00805 -0.00934 0.00595 AFIX 23 H30C 2 -0.298845 -0.182789 0.382014 11.00000 -1.20000 H30D 2 -0.285070 -0.085534 0.362374 11.00000 -1.20000 AFIX 0 C3B 1 0.315865 0.627122 0.182594 11.00000 0.02042 0.02019 = 0.02174 -0.00875 -0.00393 -0.00123 C4B 1 0.410384 0.687190 0.133592 11.00000 0.02639 0.01971 = 0.03723 -0.00518 0.00092 -0.00092 AFIX 43 H4B 2 0.396035 0.743702 0.114366 11.00000 -1.20000 AFIX 0 C5B 1 0.524364 0.654617 0.117164 11.00000 0.02507 0.04345 = 0.02918 -0.01428 0.00357 -0.01851 AFIX 43 H5B 2 0.584737 0.691707 0.086458 11.00000 -1.20000 AFIX 0 C6B 1 0.551065 0.571148 0.144023 11.00000 0.01638 0.03492 = 0.02947 -0.00659 -0.00012 0.00022 AFIX 43 H6B 2 0.627179 0.552721 0.132163 11.00000 -1.20000 AFIX 0 C7B 1 0.453667 0.512137 0.192470 11.00000 0.01635 0.02883 = 0.02637 -0.01228 -0.00647 0.00056 C8B 1 0.453047 0.427038 0.214912 11.00000 0.02096 0.03121 = 0.02103 -0.00987 -0.00553 0.00625 C9B 1 0.562977 0.378721 0.202345 11.00000 0.02653 0.03513 = 0.04144 -0.01637 -0.00041 0.00884 AFIX 137 H9B1 2 0.623947 0.416055 0.168490 11.00000 -1.50000 H9B2 2 0.539449 0.336770 0.185098 11.00000 -1.50000 H9B3 2 0.595368 0.352643 0.245465 11.00000 -1.50000 AFIX 0 C10B 1 0.353595 0.309443 0.311032 11.00000 0.01688 0.02653 = 0.02332 -0.00629 -0.00390 0.00919 C11A 1 -0.398581 -0.280585 0.268784 11.00000 0.03488 0.02521 = 0.03380 -0.00805 -0.00421 0.00262 AFIX 137 H11D 2 -0.416894 -0.243610 0.224314 11.00000 -1.50000 H11E 2 -0.414979 -0.337196 0.273176 11.00000 -1.50000 H11F 2 -0.314181 -0.273129 0.271990 11.00000 -1.50000 AFIX 0 C11B 1 0.320034 0.230775 0.312244 11.00000 0.01875 0.02895 = 0.02587 -0.00892 0.00176 0.00548 C11C 1 0.275705 0.218613 0.250801 11.00000 0.04409 0.02755 = 0.02777 -0.01085 -0.00185 0.00223 AFIX 137 H11A 2 0.294416 0.163788 0.250922 11.00000 -1.50000 H11B 2 0.315122 0.259499 0.208278 11.00000 -1.50000 H11C 2 0.189180 0.224761 0.253841 11.00000 -1.50000 AFIX 0 C12B 1 0.328527 0.161388 0.372317 11.00000 0.02548 0.02206 = 0.03206 -0.00367 -0.00119 0.00764 AFIX 43 H12B 2 0.305927 0.108946 0.373164 11.00000 -1.20000 AFIX 0 C13A 1 -0.642603 -0.385823 0.508410 11.00000 0.04019 0.05905 = 0.02757 0.00344 -0.00524 -0.01705 AFIX 137 H13D 2 -0.721333 -0.404385 0.503835 11.00000 -1.50000 H13E 2 -0.649564 -0.367470 0.547650 11.00000 -1.50000 H13F 2 -0.587960 -0.430965 0.515624 11.00000 -1.50000 AFIX 0 C13B 1 0.369345 0.168252 0.430335 11.00000 0.02263 0.03367 = 0.02914 -0.00187 0.00262 0.01199 C13C 1 0.381801 0.089919 0.493853 11.00000 0.04861 0.04824 = 0.02759 0.00637 -0.00115 0.01683 AFIX 137 H13A 2 0.434836 0.102409 0.522360 11.00000 -1.50000 H13B 2 0.415316 0.046672 0.478256 11.00000 -1.50000 H13C 2 0.303062 0.071558 0.520770 11.00000 -1.50000 AFIX 0 C14B 1 0.401199 0.246403 0.428424 11.00000 0.02971 0.05129 = 0.02274 -0.01249 -0.00870 0.01604 AFIX 43 H14B 2 0.427455 0.251838 0.467661 11.00000 -1.20000 AFIX 0 C15A 1 -0.627590 -0.080331 0.366805 11.00000 0.04552 0.04482 = 0.03365 -0.02205 0.00848 -0.00343 AFIX 137 H15D 2 -0.657187 -0.079581 0.412530 11.00000 -1.50000 H15E 2 -0.691049 -0.064637 0.337768 11.00000 -1.50000 H15F 2 -0.559106 -0.041681 0.346346 11.00000 -1.50000 AFIX 0 C15B 1 0.395409 0.318152 0.369300 11.00000 0.02693 0.03442 = 0.02905 -0.01179 -0.00677 0.00860 C15C 1 0.429612 0.402251 0.369701 11.00000 0.04794 0.04425 = 0.03267 -0.01819 -0.01682 0.00900 AFIX 137 H15A 2 0.511941 0.417542 0.347299 11.00000 -1.50000 H15B 2 0.422997 0.400381 0.417142 11.00000 -1.50000 H15C 2 0.375808 0.442703 0.344919 11.00000 -1.50000 AFIX 0 C16B 1 0.033212 0.582309 0.295020 11.00000 0.02191 0.01423 = 0.02484 -0.00490 -0.00273 0.00378 C17A 1 -0.366340 0.117221 0.346874 11.00000 0.02694 0.04656 = 0.03348 -0.02146 0.00591 -0.00239 AFIX 137 H17D 2 -0.401956 0.112449 0.393278 11.00000 -1.50000 H17E 2 -0.403801 0.076038 0.333517 11.00000 -1.50000 H17F 2 -0.379069 0.171830 0.314715 11.00000 -1.50000 AFIX 0 C17B 1 0.078652 0.598672 0.350673 11.00000 0.02667 0.02316 = 0.02970 -0.01111 -0.00813 0.00125 C17C 1 0.212481 0.611493 0.348441 11.00000 0.03076 0.05211 = 0.03121 -0.02022 -0.00834 0.00004 AFIX 137 H17A 2 0.238920 0.665539 0.315012 11.00000 -1.50000 H17B 2 0.255216 0.569381 0.334983 11.00000 -1.50000 H17C 2 0.229269 0.607794 0.393894 11.00000 -1.50000 AFIX 0 C18B 1 -0.002975 0.601141 0.406969 11.00000 0.04253 0.02875 = 0.02501 -0.01347 -0.00818 0.00140 AFIX 43 H18B 2 0.027499 0.611576 0.443124 11.00000 -1.20000 AFIX 0 C19A 1 0.008569 0.108347 0.460641 11.00000 0.06002 0.05097 = 0.03546 -0.01186 -0.02184 -0.01605 AFIX 137 H19D 2 0.069471 0.067558 0.473196 11.00000 -1.50000 H19E 2 -0.051430 0.101093 0.500704 11.00000 -1.50000 H19F 2 0.046114 0.163235 0.444808 11.00000 -1.50000 AFIX 0 C19B 1 -0.126958 0.588926 0.412108 11.00000 0.03979 0.02433 = 0.02324 -0.00423 0.00202 0.00796 C19C 1 -0.212868 0.593220 0.474182 11.00000 0.04893 0.04827 = 0.03440 -0.01505 0.00903 0.00050 AFIX 137 H19A 2 -0.195180 0.550196 0.516046 11.00000 -1.50000 H19B 2 -0.295356 0.585509 0.467556 11.00000 -1.50000 H19C 2 -0.202604 0.646680 0.478350 11.00000 -1.50000 AFIX 0 C20B 1 -0.169707 0.573412 0.357293 11.00000 0.02188 0.02212 = 0.03614 -0.00519 0.00248 0.00101 AFIX 43 H20B 2 -0.253025 0.564624 0.359520 11.00000 -1.20000 AFIX 0 C21A 1 0.037804 0.051613 0.236440 11.00000 0.01861 0.05044 = 0.04955 -0.02820 -0.00979 0.00289 AFIX 137 H21D 2 0.055834 0.102075 0.196637 11.00000 -1.50000 H21E 2 -0.005073 0.012243 0.223486 11.00000 -1.50000 H21F 2 0.112374 0.028488 0.252260 11.00000 -1.50000 AFIX 0 C21B 1 -0.092438 0.570556 0.299262 11.00000 0.02534 0.01812 = 0.02604 -0.00683 -0.00257 0.00194 C21C 1 -0.145824 0.556116 0.240717 11.00000 0.02279 0.03462 = 0.03220 -0.01283 -0.00511 0.00213 AFIX 137 H21A 2 -0.231137 0.541604 0.254932 11.00000 -1.50000 H21B 2 -0.105220 0.511519 0.229991 11.00000 -1.50000 H21C 2 -0.135096 0.606035 0.199962 11.00000 -1.50000 AFIX 0 C22A 1 -0.167758 -0.194965 0.125605 11.00000 0.02739 0.02822 = 0.03211 -0.01189 0.00207 -0.00196 AFIX 137 H22D 2 -0.243962 -0.220990 0.125579 11.00000 -1.50000 H22E 2 -0.144036 -0.217155 0.171535 11.00000 -1.50000 H22F 2 -0.106519 -0.205815 0.092565 11.00000 -1.50000 AFIX 0 C22B 1 0.132232 0.405590 0.100348 11.00000 0.02566 0.02786 = 0.01823 -0.00973 -0.00733 -0.00091 C22C 1 0.108152 0.313585 0.117039 11.00000 0.03600 0.03499 = 0.03559 -0.01792 -0.01089 -0.00241 AFIX 137 H22A 2 0.061426 0.306027 0.083584 11.00000 -1.50000 H22B 2 0.063508 0.289561 0.163197 11.00000 -1.50000 H22C 2 0.184219 0.286697 0.114943 11.00000 -1.50000 AFIX 0 C23A 1 -0.395111 -0.096368 0.064245 11.00000 0.02963 0.04499 = 0.03129 -0.01651 -0.00608 -0.00279 AFIX 137 H23D 2 -0.460180 -0.058459 0.061584 11.00000 -1.50000 H23E 2 -0.417931 -0.147850 0.102249 11.00000 -1.50000 H23F 2 -0.379274 -0.106851 0.021169 11.00000 -1.50000 AFIX 0 C23B 1 0.246268 0.448490 0.072583 11.00000 0.02303 0.02974 = 0.01323 -0.00961 -0.00458 0.00011 C23C 1 0.365131 0.412032 0.057612 11.00000 0.03107 0.03928 = 0.02622 -0.01565 -0.00027 0.00134 AFIX 137 H23A 2 0.373549 0.410125 0.011241 11.00000 -1.50000 H23B 2 0.367641 0.356596 0.090964 11.00000 -1.50000 H23C 2 0.430590 0.445946 0.061009 11.00000 -1.50000 AFIX 0 C24A 1 -0.325930 0.097500 0.012338 11.00000 0.03174 0.03963 = 0.02041 -0.00500 -0.00525 0.00989 AFIX 137 H24D 2 -0.310088 0.101897 -0.035789 11.00000 -1.50000 H24E 2 -0.302505 0.149176 0.016304 11.00000 -1.50000 H24F 2 -0.411237 0.085498 0.028957 11.00000 -1.50000 AFIX 0 C24B 1 0.226015 0.534984 0.054797 11.00000 0.02358 0.02700 = 0.01619 -0.00462 -0.00434 -0.00742 C24C 1 0.319589 0.604405 0.015541 11.00000 0.02844 0.03415 = 0.02287 -0.00388 -0.00087 -0.00594 AFIX 137 H24A 2 0.394462 0.591754 0.035000 11.00000 -1.50000 H24B 2 0.290500 0.655675 0.019517 11.00000 -1.50000 H24C 2 0.333414 0.610011 -0.032903 11.00000 -1.50000 AFIX 0 C25A 1 -0.063612 0.118690 0.051097 11.00000 0.03227 0.02895 = 0.02375 -0.00565 0.00386 -0.00664 AFIX 133 H25D 2 -0.014391 0.115716 0.086747 11.00000 -1.50000 H25E 2 -0.118938 0.163162 0.046482 11.00000 -1.50000 H25F 2 -0.012111 0.128991 0.007358 11.00000 -1.50000 AFIX 0 C25B 1 0.100815 0.545034 0.071909 11.00000 0.02665 0.02799 = 0.01525 -0.00565 -0.00871 0.00460 C25C 1 0.037655 0.626489 0.056240 11.00000 0.04053 0.03938 = 0.02719 -0.00644 -0.01179 0.01430 AFIX 137 H25A 2 -0.044166 0.618855 0.048520 11.00000 -1.50000 H25B 2 0.080993 0.667417 0.015077 11.00000 -1.50000 H25C 2 0.035881 0.645114 0.095137 11.00000 -1.50000 AFIX 0 C26A 1 0.039634 -0.059899 0.112633 11.00000 0.02076 0.03064 = 0.02966 -0.01106 -0.00085 0.00201 AFIX 137 H26D 2 0.090098 -0.044303 0.068027 11.00000 -1.50000 H26E 2 0.047004 -0.118185 0.138077 11.00000 -1.50000 H26F 2 0.065140 -0.027968 0.138737 11.00000 -1.50000 AFIX 0 C26B 1 0.042667 0.465096 0.099720 11.00000 0.02409 0.03222 = 0.01565 -0.00796 -0.00763 -0.00508 C26C 1 -0.093464 0.447777 0.112149 11.00000 0.02524 0.04677 = 0.03086 -0.01627 -0.00690 -0.00102 AFIX 137 H26A 2 -0.132624 0.482510 0.135739 11.00000 -1.50000 H26B 2 -0.111379 0.390249 0.140529 11.00000 -1.50000 H26C 2 -0.122864 0.459570 0.068076 11.00000 -1.50000 AFIX 0 C27B 1 -0.043110 0.326005 0.299177 11.00000 0.03983 0.03260 = 0.03832 -0.01057 0.00409 -0.00767 AFIX 23 H27A 2 -0.020763 0.268589 0.308802 11.00000 -1.20000 H27B 2 -0.079251 0.345289 0.256210 11.00000 -1.20000 AFIX 0 C28B 1 -0.130605 0.334148 0.359887 11.00000 0.04576 0.05208 = 0.07195 -0.01249 0.01501 -0.00415 AFIX 23 H28A 2 -0.177108 0.282388 0.385782 11.00000 -1.20000 H28B 2 -0.186448 0.378459 0.343409 11.00000 -1.20000 AFIX 0 C29B 1 -0.042982 0.355666 0.406780 11.00000 0.05875 0.04557 = 0.03934 -0.01206 0.01009 0.00782 AFIX 23 H29A 2 -0.066640 0.406207 0.415290 11.00000 -1.20000 H29B 2 -0.044575 0.310411 0.451365 11.00000 -1.20000 AFIX 0 C30B 1 0.079390 0.367204 0.364906 11.00000 0.04323 0.04847 = 0.02425 -0.00731 -0.00104 -0.00474 AFIX 23 H30A 2 0.122025 0.415767 0.365898 11.00000 -1.20000 H30B 2 0.127231 0.318751 0.383680 11.00000 -1.20000 AFIX 0 C999 1 0.145980 0.726850 0.174116 11.00000 0.02877 0.02011 = 0.04107 -0.00558 -0.00706 0.00309 AFIX 137 H99A 2 0.202758 0.764035 0.137113 11.00000 -1.50000 H99B 2 0.133120 0.746687 0.212528 11.00000 -1.50000 H99C 2 0.069968 0.724547 0.157272 11.00000 -1.50000 HKLF 4 REM XL IN P-1 REM R1 = 0.0226 for 9935 Fo > 4sig(Fo) and 0.0621 for all 17099 data REM 854 parameters refined using 0 restraints END WGHT 0.0180 0.0000 REM Highest difference peak 0.794, deepest hole -0.746, 1-sigma level 0.091 Q1 1 -0.1107 0.0726 0.4062 11.00000 0.05 0.79 Q2 1 -0.6116 -0.4277 0.4089 11.00000 0.05 0.72 Q3 1 0.1219 0.4556 0.1966 11.00000 0.05 0.48 Q4 1 -0.3269 -0.0325 0.2428 11.00000 0.05 0.48 Q5 1 0.2408 0.4917 0.1496 11.00000 0.05 0.45 Q6 1 0.0560 0.2959 0.4167 11.00000 0.05 0.44 Q7 1 -0.1718 0.3334 0.3100 11.00000 0.05 0.43 Q8 1 0.4215 0.7290 0.1612 11.00000 0.05 0.43 Q9 1 -0.6323 0.0584 0.0991 11.00000 0.05 0.42 Q10 1 -0.0420 0.0102 0.1861 11.00000 0.05 0.41 Q11 1 0.2301 0.4258 0.2564 11.00000 0.05 0.41 Q12 1 -0.2011 0.0240 0.2406 11.00000 0.05 0.40 Q13 1 0.2612 0.4275 0.2527 11.00000 0.05 0.40 Q14 1 0.3747 0.7127 0.1051 11.00000 0.05 0.39 Q15 1 0.5949 0.5558 0.1136 11.00000 0.05 0.39 Q16 1 -0.1979 0.1352 0.3401 11.00000 0.05 0.38 Q17 1 0.3205 0.1832 0.3365 11.00000 0.05 0.38 Q18 1 -0.4350 0.0146 0.2485 11.00000 0.05 0.37 Q19 1 0.1009 0.5552 0.2163 11.00000 0.05 0.37 Q20 1 -0.3185 0.0517 0.1625 11.00000 0.05 0.36 ; data_2DC96 _database_code_depnum_ccdc_archive 'CCDC 902706' #TrackingRef '14177_web_deposit_cif_file_1_SuzanneBart_1348421959.2dc96full.cif' # 5. CRYSTAL DATA _chemical_compound_source ? _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _chemical_name_systematic ; ? ; _chemical_formula_sum 'C60 H72 N5 O1 U1' _chemical_formula_moiety 'C49 H56 N5 U1,C4 H8 O1,C7 H8' _chemical_formula_structural ? _chemical_formula_weight 1117.31 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 18.6610(7) _cell_length_b 22.0109(8) _cell_length_c 26.2485(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.9021(18) _cell_angle_gamma 90.00 _cell_volume 10780.1(6) _cell_measurement_reflns_used 19956 _cell_measurement_theta_min 1 _cell_measurement_theta_max 70 _cell_formula_units_z 8 _exptl_crystal_density_diffrn 1.377 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _diffrn_radiation_type CU-K\a _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 8.802 _cell_measurement_temperature 150.0(2) _exptl_crystal_F_000 4536 # 6. DATA COLLECTION _diffrn_ambient_temperature 150.0(2) _diffrn_measurement_device_type Rigaku_Rapid_II _diffrn_radiation_monochromator 'confocal optics' _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.2977 _exptl_absorpt_correction_T_max 0.4147 _diffrn_reflns_number 112480 _diffrn_measured_fraction_theta_max 0.9460 _diffrn_reflns_theta_full 70.2 _diffrn_measured_fraction_theta_full 0.9460 _reflns_number_total 19423 _reflns_number_gt 16093 _reflns_threshold_expression >2.0\s(I) _diffrn_reflns_av_R_equivalents 0.0720 _diffrn_reflns_av_sigmaI/netI 0.0268 _diffrn_reflns_theta_min 2.88 _diffrn_reflns_theta_max 70.24 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_max 32 _diffrn_special_details 'mosaicity from Denzo/Scalepack is 0.60' _diffrn_standards_number 0 _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_measurement_details ; Data were collected on a Rigaku Rapid which has a quarter chi circle and a 200 degree curved image plate at a fixed distance of 127.4mm. Strategy was optimized using the CrystalClear software. The completeness is the best that can be obtained with this geometry. The missing data are not cusp data but mostly high angle data. Also the use of HKL2000/SCALEPACK lowers the number of observed data as inconsistent equivalents are removed from the data set and not included in the collected total ; # 7. REFINEMENT DATA _refine_special_details ; Residual electron density was adjusted using the SQUEEZE option in program PLATON (Spek, 2003). Outlier data were removed using a local program based on the method of Prince and Nicholson. Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating R_factor_obs 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_R_factor_all 0.067 _refine_ls_R_factor_gt 0.059 _refine_ls_wR_factor_ref 0.183 _refine_ls_wR_factor_gt 0.174 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 19423 _refine_ls_number_parameters 1234 _refine_ls_number_restraints 25 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_weighting_scheme 'calc ' _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+25.6386P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.002 _refine_diff_density_max 2.91 _refine_diff_density_min -1.95 _refine_ls_extinction_method none # 8. COMPUTING DATA _computing_data_collection 'CrystalClear(Rigaku, 2001)' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _computing_structure_solution ; PATTY (DIRDIF, Beurskins, 2008) ; _computing_structure_refinement 'SHELX97 (Sheldrick, 2008)' _computing_molecular_graphics ; ORTEP (Johnson, 1976) PLATON (Spek, 2003) ; _computing_publication_material 'SHELX97(Sheldrick, 2008) and local programs' loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.002 0.302 0.000 1607 333 ' ' 2 -0.023 0.471 0.500 1607 333 ' ' _platon_squeeze_details ; ; # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _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 0.252218(10) 0.001607(8) 0.257020(9) 0.04933(10) Uani 1 1 d . . . U2 -0.247310(10) -0.252172(8) 0.243378(8) 0.04764(10) Uani 1 1 d . . . O511 0.1894(14) -0.0603(7) 0.5139(5) 0.313(13) Uani 1 1 d D . . O611 0.3802(7) 0.2327(7) 0.4949(5) 0.240(7) Uani 1 1 d D . . N1 0.3562(2) 0.0464(2) 0.31278(19) 0.0521(11) Uani 1 1 d . . . N2 0.2788(3) 0.1137(2) 0.2455(2) 0.0519(11) Uani 1 1 d . . . N3 0.1737(2) 0.0579(2) 0.19055(19) 0.0543(12) Uani 1 1 d . . . N4 0.1882(3) 0.0428(2) 0.3087(2) 0.0597(13) Uani 1 1 d . . . N5 0.3276(3) 0.0002(2) 0.2040(2) 0.0594(14) Uani 1 1 d . . . N21 -0.3462(2) -0.2982(2) 0.18424(19) 0.0506(11) Uani 1 1 d . . . N23 -0.2751(3) -0.3648(2) 0.2547(2) 0.0537(12) Uani 1 1 d . . . N25 -0.1718(3) -0.3096(2) 0.3113(2) 0.0574(12) Uani 1 1 d . . . N280 -0.1798(3) -0.2936(2) 0.1941(2) 0.0576(12) Uani 1 1 d . . . N290 -0.3250(3) -0.2518(2) 0.2947(2) 0.0588(14) Uani 1 1 d . . . C1 0.4296(4) 0.1333(3) 0.3416(3) 0.0730(19) Uani 1 1 d . . . C2 0.3713(3) 0.1035(3) 0.3104(3) 0.0561(15) Uani 1 1 d . . . C3 0.3296(3) 0.1422(3) 0.2737(2) 0.0557(14) Uani 1 1 d . . . C4 0.3432(3) 0.2034(3) 0.2695(3) 0.0624(16) Uani 1 1 d . . . C5 0.3046(4) 0.2379(3) 0.2342(3) 0.0656(17) Uani 1 1 d . . . C6 0.2521(3) 0.2090(3) 0.2056(3) 0.0612(16) Uani 1 1 d . . . C7 0.2403(3) 0.1476(3) 0.2121(2) 0.0553(14) Uani 1 1 d . . . C8 0.1827(3) 0.1156(3) 0.1835(2) 0.0584(15) Uani 1 1 d . . . C9 0.1370(4) 0.1524(3) 0.1472(3) 0.0727(19) Uani 1 1 d . . . C10 0.1186(3) 0.0284(3) 0.1607(3) 0.0624(16) Uani 1 1 d . . . C11 0.0481(4) 0.0294(4) 0.1782(3) 0.0724(19) Uani 1 1 d . . . C12 -0.0050(4) 0.0026(4) 0.1472(4) 0.083(2) Uani 1 1 d . . . C13 0.0112(4) -0.0251(4) 0.1012(3) 0.082(2) Uani 1 1 d . . . C14 0.0820(4) -0.0245(4) 0.0861(3) 0.0740(19) Uani 1 1 d . . . C15 0.1369(5) 0.0009(3) 0.1141(3) 0.0616(19) Uani 1 1 d . . . C16 0.3991(4) 0.0101(3) 0.3476(3) 0.0583(16) Uani 1 1 d . . . C17 0.4617(4) -0.0178(3) 0.3318(3) 0.0614(16) Uani 1 1 d . . . C18 0.4999(4) -0.0526(3) 0.3668(3) 0.0654(17) Uani 1 1 d . . . C19 0.4799(4) -0.0593(3) 0.4165(3) 0.0629(16) Uani 1 1 d . . . C1B -0.1358(4) -0.4042(3) 0.3545(3) 0.084(2) Uani 1 1 d . . . C20 0.4171(4) -0.0303(3) 0.4319(3) 0.0650(17) Uani 1 1 d . . . C21 0.3760(5) 0.0049(3) 0.3981(3) 0.0595(18) Uani 1 1 d . . . C22 0.2532(4) -0.1249(3) 0.2333(3) 0.0679(19) Uani 1 1 d . . . C23 0.1798(4) -0.1093(3) 0.2343(3) 0.0620(16) Uani 1 1 d . . . C24 0.1620(3) -0.0970(3) 0.2852(3) 0.0608(16) Uani 1 1 d . . . C25 0.2244(4) -0.1038(3) 0.3155(3) 0.0665(17) Uani 1 1 d . . . C26 0.2807(4) -0.1203(3) 0.2835(3) 0.0691(19) Uani 1 1 d . . . C27 0.1528(3) 0.0802(3) 0.3422(3) 0.0613(16) Uani 1 1 d . . . C28 0.1290(4) 0.0604(4) 0.3890(3) 0.079(2) Uani 1 1 d . . . C29 0.0968(4) 0.0997(4) 0.4236(3) 0.083(2) Uani 1 1 d . . . C2B -0.1817(4) -0.3670(3) 0.3181(3) 0.0651(17) Uani 1 1 d . . . C30 0.0870(4) 0.1598(4) 0.4123(3) 0.082(2) Uani 1 1 d . . . C31 0.1105(4) 0.1811(4) 0.3660(3) 0.079(2) Uani 1 1 d . . . C32 0.1432(4) 0.1417(3) 0.3320(3) 0.0674(17) Uani 1 1 d . . . C33 0.3792(3) 0.0101(3) 0.1674(3) 0.0577(15) Uani 1 1 d . . . C34 0.3852(4) 0.0655(3) 0.1420(3) 0.0677(18) Uani 1 1 d . . . C35 0.4367(4) 0.0758(4) 0.1061(3) 0.0740(19) Uani 1 1 d . . . C36 0.4850(4) 0.0306(4) 0.0932(3) 0.0726(19) Uani 1 1 d . . . C37 0.4811(4) -0.0243(3) 0.1183(3) 0.0708(19) Uani 1 1 d . . . C38 0.4298(4) -0.0352(3) 0.1543(3) 0.0673(17) Uani 1 1 d . . . C3B -0.2381(3) -0.3990(3) 0.2888(3) 0.0576(15) Uani 1 1 d . . . C4B -0.2520(4) -0.4602(3) 0.2959(3) 0.0664(17) Uani 1 1 d . . . C5B -0.3039(4) -0.4884(3) 0.2669(3) 0.0668(18) Uani 1 1 d . . . C6B -0.3408(3) -0.4541(3) 0.2308(3) 0.0626(16) Uani 1 1 d . . . C7B -0.3255(3) -0.3928(3) 0.2259(2) 0.0527(14) Uani 1 1 d . . . C8B -0.3641(3) -0.3547(3) 0.1870(2) 0.0543(14) Uani 1 1 d . . . C9B -0.4198(4) -0.3852(3) 0.1538(3) 0.0720(19) Uani 1 1 d . . . C10B -0.3833(4) -0.2627(3) 0.1456(3) 0.0566(15) Uani 1 1 d . . . C11A 0.0292(4) 0.0624(4) 0.2272(3) 0.083(2) Uani 1 1 d . . . C11B -0.3548(4) -0.2588(3) 0.0967(3) 0.0623(18) Uani 1 1 d . . . C11C -0.2876(4) -0.2940(3) 0.0834(3) 0.0740(19) Uani 1 1 d . . . C12B -0.3898(4) -0.2240(3) 0.0603(3) 0.0723(19) Uani 1 1 d . . . C13A -0.0469(5) -0.0533(5) 0.0685(4) 0.111(3) Uani 1 1 d . . . C13B -0.4534(4) -0.1942(3) 0.0702(3) 0.0689(18) Uani 1 1 d . . . C13C -0.4918(5) -0.1582(4) 0.0287(3) 0.095(3) Uani 1 1 d . . . C14B -0.4808(4) -0.1984(3) 0.1182(3) 0.0655(17) Uani 1 1 d . . . C15A 0.2125(4) 0.0002(3) 0.0976(3) 0.075(2) Uani 1 1 d . . . C15B -0.4467(4) -0.2331(3) 0.1570(3) 0.0598(16) Uani 1 1 d . . . C15C -0.4789(4) -0.2388(3) 0.2089(3) 0.0692(18) Uani 1 1 d . . . C16B -0.1178(3) -0.2795(3) 0.3417(3) 0.0595(15) Uani 1 1 d . . . C17A 0.4889(4) -0.0087(3) 0.2789(3) 0.0727(19) Uani 1 1 d . . . C17B -0.1363(5) -0.2541(3) 0.3887(3) 0.065(2) Uani 1 1 d . . . C17C -0.2124(5) -0.2574(4) 0.4061(3) 0.086(2) Uani 1 1 d . . . C18B -0.0827(4) -0.2264(3) 0.4178(3) 0.0726(19) Uani 1 1 d . . . C19A 0.5251(4) -0.0942(3) 0.4547(3) 0.080(2) Uani 1 1 d . . . C19B -0.0127(4) -0.2228(3) 0.4018(3) 0.074(2) Uani 1 1 d . . . C19C 0.0430(4) -0.1920(4) 0.4346(4) 0.094(3) Uani 1 1 d . . . C20B 0.0046(4) -0.2494(3) 0.3556(4) 0.077(2) Uani 1 1 d . . . C21A 0.3121(4) 0.0396(4) 0.4165(3) 0.076(2) Uani 1 1 d . . . C21B -0.0474(4) -0.2788(3) 0.3251(3) 0.0712(19) Uani 1 1 d . . . C21C -0.0264(4) -0.3087(4) 0.2761(3) 0.085(2) Uani 1 1 d . . . C22A 0.2923(4) -0.1494(4) 0.1879(3) 0.088(2) Uani 1 1 d . . . C22B -0.2535(4) -0.1257(3) 0.2672(3) 0.0640(18) Uani 1 1 d . . . C22C -0.2963(4) -0.1033(3) 0.3111(3) 0.086(2) Uani 1 1 d . . . C23A 0.1269(4) -0.1201(3) 0.1915(3) 0.077(2) Uani 1 1 d . . . C23B -0.2774(3) -0.1299(3) 0.2164(3) 0.0631(17) Uani 1 1 d . . . C23C -0.3515(4) -0.1121(3) 0.1955(4) 0.084(3) Uani 1 1 d . . . C24A 0.0879(4) -0.0837(3) 0.3050(3) 0.081(2) Uani 1 1 d . . . C24B -0.2177(4) -0.1459(3) 0.1858(3) 0.0609(15) Uani 1 1 d . . . C24C -0.2167(4) -0.1512(4) 0.1281(3) 0.083(2) Uani 1 1 d . . . C25A 0.2284(5) -0.0968(4) 0.3729(3) 0.086(2) Uani 1 1 d . . . C25B -0.1575(3) -0.1512(3) 0.2185(3) 0.0562(14) Uani 1 1 d . . . C25C -0.0815(4) -0.1620(3) 0.2022(3) 0.078(2) Uani 1 1 d . . . C26A 0.3569(4) -0.1386(3) 0.3006(4) 0.090(3) Uani 1 1 d . . . C26B -0.1802(3) -0.1398(3) 0.2692(3) 0.0598(16) Uani 1 1 d . . . C26C -0.1316(5) -0.1290(4) 0.3139(3) 0.080(2) Uani 1 1 d . . . C27B -0.1450(3) -0.3309(3) 0.1606(2) 0.0586(15) Uani 1 1 d . . . C28B -0.1511(4) -0.3940(3) 0.1633(3) 0.0707(18) Uani 1 1 d . . . C29B -0.1195(4) -0.4316(4) 0.1282(3) 0.079(2) Uani 1 1 d . . . C30B -0.0806(4) -0.4078(4) 0.0879(3) 0.079(2) Uani 1 1 d . . . C311 0.2917(5) -0.0974(5) 0.0002(4) 0.105(3) Uani 1 1 d D . . C312 0.3384(5) -0.0493(4) 0.0001(4) 0.091(3) Uani 1 1 d D . . C313 0.3274(8) 0.0025(8) -0.0302(6) 0.198(11) Uani 1 1 d D . . C314 0.2640(11) -0.0006(6) -0.0558(7) 0.230(14) Uani 1 1 d D . . C315 0.2164(8) -0.0473(8) -0.0587(5) 0.204(11) Uani 1 1 d D . . C316 0.2274(5) -0.0980(6) -0.0297(5) 0.136(5) Uani 1 1 d D . . C317 0.3096(8) -0.1497(7) 0.0339(6) 0.220(8) Uani 1 1 d D . . C31B -0.0725(4) -0.3458(4) 0.0858(3) 0.080(2) Uani 1 1 d . . . C32B -0.1040(4) -0.3086(3) 0.1211(3) 0.0734(19) Uani 1 1 d . . . C33B -0.3794(3) -0.2623(3) 0.3288(3) 0.0559(14) Uani 1 1 d . . . C34B -0.4332(3) -0.2188(3) 0.3383(3) 0.0615(15) Uani 1 1 d . . . C35B -0.4864(4) -0.2293(4) 0.3721(3) 0.0676(17) Uani 1 1 d . . . C36B -0.4900(4) -0.2829(4) 0.3986(3) 0.0721(19) Uani 1 1 d . . . C37B -0.4376(4) -0.3271(3) 0.3902(3) 0.0720(19) Uani 1 1 d . . . C38B -0.3828(4) -0.3172(3) 0.3565(3) 0.0656(17) Uani 1 1 d . . . C411 0.1897(5) 0.2465(3) 0.0366(3) 0.080(2) Uani 1 1 d D . . C412 0.2546(5) 0.2440(4) 0.0647(4) 0.085(2) Uani 1 1 d D . . C413 0.2952(4) 0.1924(4) 0.0670(3) 0.085(2) Uani 1 1 d D . . C414 0.2724(5) 0.1423(4) 0.0405(3) 0.089(2) Uani 1 1 d D . . C415 0.2098(5) 0.1431(4) 0.0108(4) 0.098(3) Uani 1 1 d D . . C416 0.1693(5) 0.1949(4) 0.0097(3) 0.083(2) Uani 1 1 d D . . C417 0.1475(5) 0.3035(4) 0.0353(4) 0.107(3) Uani 1 1 d D . . C512 0.1028(9) -0.0473(9) 0.5274(6) 0.262(15) Uani 1 1 d D . . C513 0.0940(10) 0.0168(7) 0.5612(5) 0.276(14) Uani 1 1 d D . . C514 0.1761(9) 0.0308(7) 0.5654(5) 0.174(7) Uani 1 1 d D . . C515 0.2328(9) -0.0117(12) 0.5463(8) 0.31(2) Uani 1 1 d D . . C612 0.4002(10) 0.2757(6) 0.4446(7) 0.311(17) Uani 1 1 d D . . C613 0.3303(9) 0.2551(6) 0.4085(4) 0.178(8) Uani 1 1 d D . . C614 0.2803(5) 0.2047(6) 0.4370(7) 0.190(9) Uani 1 1 d D . . C615 0.3144(7) 0.1910(5) 0.4895(4) 0.111(3) Uani 1 1 d D . . H113 -0.0533 0.0033 0.1580 0.099 Uiso 1 1 calc R . . H115 0.0932 -0.0429 0.0545 0.089 Uiso 1 1 calc R . . H11A 0.0285 0.1063 0.2211 0.125 Uiso 1 1 calc R . . H11B 0.0651 0.0530 0.2537 0.125 Uiso 1 1 calc R . . H11C -0.0182 0.0491 0.2384 0.125 Uiso 1 1 calc R . . H11D -0.0448 -0.0367 0.0340 0.166 Uiso 1 1 calc R . . H11E -0.0937 -0.0442 0.0831 0.166 Uiso 1 1 calc R . . H11F -0.0399 -0.0974 0.0674 0.166 Uiso 1 1 calc R . . H11G 0.2418 -0.0223 0.1225 0.113 Uiso 1 1 calc R . . H11H 0.2302 0.0420 0.0952 0.113 Uiso 1 1 calc R . . H11I 0.2155 -0.0195 0.0642 0.113 Uiso 1 1 calc R . . H12A 0.0985 0.1268 0.1331 0.109 Uiso 1 1 calc R . . H12B 0.1666 0.1676 0.1194 0.109 Uiso 1 1 calc R . . H12C 0.1161 0.1869 0.1654 0.109 Uiso 1 1 calc R . . H132 0.2241 0.2313 0.1815 0.073 Uiso 1 1 calc R . . H133 0.3140 0.2800 0.2299 0.079 Uiso 1 1 calc R . . H134 0.3787 0.2220 0.2906 0.075 Uiso 1 1 calc R . . H14A 0.4086 0.1639 0.3640 0.110 Uiso 1 1 calc R . . H14B 0.4639 0.1528 0.3190 0.110 Uiso 1 1 calc R . . H14C 0.4544 0.1025 0.3623 0.110 Uiso 1 1 calc R . . H153 0.5420 -0.0728 0.3559 0.078 Uiso 1 1 calc R . . H155 0.4022 -0.0346 0.4661 0.078 Uiso 1 1 calc R . . H15A 0.4484 -0.0087 0.2546 0.109 Uiso 1 1 calc R . . H15B 0.5219 -0.0417 0.2704 0.109 Uiso 1 1 calc R . . H15C 0.5141 0.0303 0.2770 0.109 Uiso 1 1 calc R . . H15D 0.5606 -0.1186 0.4366 0.120 Uiso 1 1 calc R . . H15E 0.4943 -0.1211 0.4745 0.120 Uiso 1 1 calc R . . H15F 0.5497 -0.0657 0.4776 0.120 Uiso 1 1 calc R . . H15G 0.2928 0.0195 0.4466 0.114 Uiso 1 1 calc R . . H15H 0.2753 0.0409 0.3894 0.114 Uiso 1 1 calc R . . H15I 0.3266 0.0811 0.4253 0.114 Uiso 1 1 calc R . . H17A 0.3434 -0.1533 0.1965 0.131 Uiso 1 1 calc R . . H17B 0.2862 -0.1214 0.1591 0.131 Uiso 1 1 calc R . . H17C 0.2728 -0.1893 0.1787 0.131 Uiso 1 1 calc R . . H17D 0.3607 -0.1830 0.3014 0.135 Uiso 1 1 calc R . . H17E 0.3670 -0.1223 0.3347 0.135 Uiso 1 1 calc R . . H17F 0.3916 -0.1222 0.2766 0.135 Uiso 1 1 calc R . . H17G 0.1999 -0.1288 0.3888 0.129 Uiso 1 1 calc R . . H17H 0.2095 -0.0569 0.3824 0.129 Uiso 1 1 calc R . . H17I 0.2784 -0.1002 0.3845 0.129 Uiso 1 1 calc R . . H17J 0.0562 -0.0718 0.2766 0.122 Uiso 1 1 calc R . . H17K 0.0907 -0.0505 0.3299 0.122 Uiso 1 1 calc R . . H17L 0.0688 -0.1201 0.3215 0.122 Uiso 1 1 calc R . . H17M 0.1075 -0.1613 0.1940 0.116 Uiso 1 1 calc R . . H17N 0.1509 -0.1153 0.1588 0.116 Uiso 1 1 calc R . . H17O 0.0877 -0.0906 0.1937 0.116 Uiso 1 1 calc R . . H182 0.1596 0.1575 0.3005 0.081 Uiso 1 1 calc R . . H183 0.1044 0.2227 0.3573 0.095 Uiso 1 1 calc R . . H184 0.0646 0.1863 0.4358 0.098 Uiso 1 1 calc R . . H185 0.0814 0.0844 0.4555 0.100 Uiso 1 1 calc R . . H186 0.1347 0.0188 0.3979 0.095 Uiso 1 1 calc R . . H192 0.4282 -0.0737 0.1705 0.081 Uiso 1 1 calc R . . H193 0.5147 -0.0553 0.1107 0.085 Uiso 1 1 calc R . . H194 0.5197 0.0373 0.0677 0.087 Uiso 1 1 calc R . . H195 0.4393 0.1144 0.0900 0.089 Uiso 1 1 calc R . . H196 0.3525 0.0971 0.1498 0.081 Uiso 1 1 calc R . . H213 -0.3695 -0.2203 0.0274 0.087 Uiso 1 1 calc R . . H215 -0.5239 -0.1774 0.1256 0.079 Uiso 1 1 calc R . . H21A -0.2975 -0.3377 0.0852 0.111 Uiso 1 1 calc R . . H21B -0.2490 -0.2836 0.1076 0.111 Uiso 1 1 calc R . . H21C -0.2731 -0.2834 0.0488 0.111 Uiso 1 1 calc R . . H21D -0.5193 -0.1860 0.0067 0.143 Uiso 1 1 calc R . . H21E -0.4565 -0.1364 0.0083 0.143 Uiso 1 1 calc R . . H21F -0.5244 -0.1289 0.0443 0.143 Uiso 1 1 calc R . . H21G -0.5028 -0.2783 0.2118 0.104 Uiso 1 1 calc R . . H21H -0.5139 -0.2062 0.2138 0.104 Uiso 1 1 calc R . . H21I -0.4409 -0.2357 0.2350 0.104 Uiso 1 1 calc R . . H22A -0.4403 -0.3556 0.1299 0.108 Uiso 1 1 calc R . . H22B -0.4579 -0.4015 0.1752 0.108 Uiso 1 1 calc R . . H22C -0.3976 -0.4184 0.1349 0.108 Uiso 1 1 calc R . . H232 -0.3763 -0.4725 0.2096 0.075 Uiso 1 1 calc R . . H233 -0.3143 -0.5302 0.2714 0.080 Uiso 1 1 calc R . . H234 -0.2256 -0.4826 0.3208 0.080 Uiso 1 1 calc R . . H24A -0.0971 -0.3788 0.3685 0.126 Uiso 1 1 calc R . . H24B -0.1151 -0.4387 0.3363 0.126 Uiso 1 1 calc R . . H24C -0.1654 -0.4193 0.3823 0.126 Uiso 1 1 calc R . . H253 -0.0947 -0.2093 0.4498 0.087 Uiso 1 1 calc R . . H255 0.0527 -0.2477 0.3444 0.092 Uiso 1 1 calc R . . H25A -0.2177 -0.2330 0.4370 0.129 Uiso 1 1 calc R . . H25B -0.2249 -0.2998 0.4133 0.129 Uiso 1 1 calc R . . H25C -0.2444 -0.2416 0.3792 0.129 Uiso 1 1 calc R . . H25D 0.0425 -0.1483 0.4277 0.141 Uiso 1 1 calc R . . H25E 0.0904 -0.2086 0.4269 0.141 Uiso 1 1 calc R . . H25F 0.0325 -0.1991 0.4706 0.141 Uiso 1 1 calc R . . H25G -0.0144 -0.3513 0.2826 0.127 Uiso 1 1 calc R . . H25H 0.0153 -0.2878 0.2622 0.127 Uiso 1 1 calc R . . H25I -0.0664 -0.3064 0.2516 0.127 Uiso 1 1 calc R . . H27A -0.3885 -0.1296 0.2172 0.127 Uiso 1 1 calc R . . H27B -0.3574 -0.1276 0.1607 0.127 Uiso 1 1 calc R . . H27C -0.3559 -0.0678 0.1953 0.127 Uiso 1 1 calc R . . H27D -0.2889 -0.1304 0.3404 0.130 Uiso 1 1 calc R . . H27E -0.3473 -0.1027 0.3015 0.130 Uiso 1 1 calc R . . H27F -0.2808 -0.0621 0.3203 0.130 Uiso 1 1 calc R . . H27G -0.1170 -0.0862 0.3145 0.120 Uiso 1 1 calc R . . H27H -0.0891 -0.1549 0.3112 0.120 Uiso 1 1 calc R . . H27I -0.1568 -0.1387 0.3453 0.120 Uiso 1 1 calc R . . H27J -0.0802 -0.1964 0.1786 0.117 Uiso 1 1 calc R . . H27K -0.0515 -0.1710 0.2322 0.117 Uiso 1 1 calc R . . H27L -0.0634 -0.1256 0.1853 0.117 Uiso 1 1 calc R . . H27M -0.1977 -0.1136 0.1136 0.125 Uiso 1 1 calc R . . H27N -0.2655 -0.1581 0.1151 0.125 Uiso 1 1 calc R . . H27O -0.1861 -0.1855 0.1185 0.125 Uiso 1 1 calc R . . H282 -0.0975 -0.2659 0.1183 0.088 Uiso 1 1 calc R . . H283 -0.0446 -0.3284 0.0596 0.096 Uiso 1 1 calc R . . H284 -0.0604 -0.4335 0.0628 0.094 Uiso 1 1 calc R . . H285 -0.1243 -0.4743 0.1315 0.095 Uiso 1 1 calc R . . H286 -0.1779 -0.4116 0.1900 0.085 Uiso 1 1 calc R . . H292 -0.4322 -0.1812 0.3206 0.074 Uiso 1 1 calc R . . H293 -0.5216 -0.1989 0.3775 0.081 Uiso 1 1 calc R . . H294 -0.5273 -0.2899 0.4221 0.087 Uiso 1 1 calc R . . H295 -0.4397 -0.3646 0.4080 0.086 Uiso 1 1 calc R . . H296 -0.3472 -0.3475 0.3518 0.079 Uiso 1 1 calc R . . H312 0.3800 -0.0511 0.0214 0.109 Uiso 1 1 calc R . . H313 0.3602 0.0354 -0.0325 0.238 Uiso 1 1 calc R . . H314 0.2509 0.0349 -0.0743 0.276 Uiso 1 1 calc R . . H315 0.1758 -0.0446 -0.0808 0.245 Uiso 1 1 calc R . . H316 0.1947 -0.1311 -0.0294 0.163 Uiso 1 1 calc R . . H31A 0.3421 -0.1773 0.0163 0.331 Uiso 1 1 calc R . . H31B 0.2655 -0.1715 0.0425 0.331 Uiso 1 1 calc R . . H31C 0.3328 -0.1349 0.0653 0.331 Uiso 1 1 calc R . . H412 0.2705 0.2792 0.0825 0.102 Uiso 1 1 calc R . . H413 0.3384 0.1913 0.0867 0.103 Uiso 1 1 calc R . . H414 0.2999 0.1060 0.0424 0.107 Uiso 1 1 calc R . . H415 0.1956 0.1084 -0.0083 0.118 Uiso 1 1 calc R . . H416 0.1262 0.1955 -0.0100 0.100 Uiso 1 1 calc R . . H41A 0.1013 0.2962 0.0182 0.160 Uiso 1 1 calc R . . H41B 0.1739 0.3347 0.0167 0.160 Uiso 1 1 calc R . . H41C 0.1393 0.3175 0.0702 0.160 Uiso 1 1 calc R . . H51A 0.0745 -0.0440 0.4953 0.315 Uiso 1 1 calc R . . H51B 0.0838 -0.0819 0.5471 0.315 Uiso 1 1 calc R . . H51C 0.0671 0.0487 0.5424 0.331 Uiso 1 1 calc R . . H51D 0.0721 0.0098 0.5948 0.331 Uiso 1 1 calc R . . H51E 0.1836 0.0701 0.5480 0.209 Uiso 1 1 calc R . . H51F 0.1870 0.0377 0.6020 0.209 Uiso 1 1 calc R . . H51G 0.2590 -0.0313 0.5750 0.370 Uiso 1 1 calc R . . H51H 0.2676 0.0102 0.5248 0.370 Uiso 1 1 calc R . . H61A 0.3999 0.3196 0.4527 0.373 Uiso 1 1 calc R . . H61B 0.4465 0.2643 0.4294 0.373 Uiso 1 1 calc R . . H61C 0.3010 0.2914 0.4002 0.213 Uiso 1 1 calc R . . H61D 0.3477 0.2379 0.3761 0.213 Uiso 1 1 calc R . . H61E 0.2312 0.2208 0.4411 0.228 Uiso 1 1 calc R . . H61F 0.2774 0.1671 0.4164 0.228 Uiso 1 1 calc R . . H61G 0.2799 0.1993 0.5169 0.133 Uiso 1 1 calc R . . H61H 0.3291 0.1478 0.4916 0.133 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 U1 0.04145(17) 0.04938(16) 0.05720(15) 0.00177(7) 0.00176(9) 0.00189(8) U2 0.04267(17) 0.04641(15) 0.05390(14) 0.00144(7) 0.00279(9) 0.00302(8) O511 0.62(4) 0.224(15) 0.098(8) 0.08(2) 0.061(16) 0.067(9) O611 0.222(12) 0.264(14) 0.231(14) 0.136(11) -0.108(11) -0.099(12) N1 0.046(3) 0.056(3) 0.054(3) -0.002(2) -0.002(2) 0.001(2) N2 0.047(3) 0.054(3) 0.055(3) 0.004(2) 0.003(2) 0.004(2) N3 0.044(3) 0.069(3) 0.050(3) 0.007(2) 0.003(2) 0.006(2) N4 0.056(3) 0.063(3) 0.061(3) 0.008(2) 0.006(2) 0.006(3) N5 0.051(3) 0.070(4) 0.056(3) -0.002(2) -0.008(2) -0.001(2) N21 0.048(3) 0.053(3) 0.050(3) -0.001(2) 0.000(2) -0.001(2) N23 0.051(3) 0.058(3) 0.053(3) 0.001(2) 0.002(2) 0.005(2) N25 0.051(3) 0.063(3) 0.058(3) -0.002(2) -0.003(2) 0.005(2) N280 0.055(3) 0.055(3) 0.063(3) 0.009(2) 0.007(2) 0.002(2) N290 0.052(3) 0.066(3) 0.058(3) -0.002(2) -0.003(3) -0.006(2) C1 0.077(5) 0.058(4) 0.083(5) -0.004(3) -0.017(4) 0.004(3) C2 0.048(3) 0.062(4) 0.058(4) -0.001(3) -0.001(3) 0.001(3) C3 0.059(4) 0.052(3) 0.056(4) 0.002(3) 0.006(3) 0.001(3) C4 0.062(4) 0.059(4) 0.065(4) -0.001(3) -0.002(3) -0.002(3) C5 0.073(5) 0.053(3) 0.071(5) 0.005(3) -0.001(4) 0.001(3) C6 0.062(4) 0.058(4) 0.064(4) 0.010(3) -0.002(3) 0.009(3) C7 0.048(3) 0.060(4) 0.059(4) 0.006(3) 0.007(3) 0.005(3) C8 0.057(4) 0.061(4) 0.057(4) 0.012(3) 0.001(3) 0.014(3) C9 0.072(5) 0.073(4) 0.073(5) 0.008(3) -0.008(4) 0.017(4) C10 0.046(4) 0.064(4) 0.077(5) 0.001(3) -0.004(3) 0.012(3) C11 0.056(4) 0.088(5) 0.074(5) 0.001(4) 0.003(3) 0.009(4) C12 0.045(4) 0.108(7) 0.095(6) -0.004(3) -0.008(4) 0.012(5) C13 0.067(5) 0.096(6) 0.082(6) -0.010(4) -0.018(4) 0.003(5) C14 0.062(5) 0.088(5) 0.072(5) -0.006(4) -0.007(4) 0.012(4) C15 0.058(5) 0.060(4) 0.067(5) 0.000(3) 0.000(4) 0.002(3) C16 0.055(4) 0.053(3) 0.067(4) -0.003(3) -0.003(3) -0.002(3) C17 0.055(4) 0.059(4) 0.070(4) 0.000(3) -0.008(3) -0.001(3) C18 0.056(4) 0.058(4) 0.082(5) 0.003(3) -0.009(3) -0.005(3) C19 0.062(4) 0.060(4) 0.067(4) -0.001(3) -0.012(3) 0.003(3) C1B 0.077(5) 0.074(5) 0.099(6) -0.001(4) -0.031(4) 0.024(4) C20 0.073(4) 0.065(4) 0.057(4) -0.003(3) -0.004(3) 0.000(3) C21 0.064(5) 0.051(4) 0.064(4) -0.005(3) -0.003(3) 0.006(3) C22 0.059(5) 0.058(4) 0.087(5) -0.007(3) 0.006(4) -0.005(4) C23 0.062(4) 0.055(4) 0.069(4) -0.010(3) -0.004(3) 0.001(3) C24 0.052(4) 0.054(3) 0.077(4) -0.006(3) 0.000(3) 0.002(3) C25 0.071(4) 0.059(4) 0.070(4) 0.001(3) 0.002(3) 0.002(3) C26 0.059(4) 0.053(4) 0.095(6) -0.006(3) -0.012(4) 0.005(4) C27 0.052(4) 0.073(4) 0.060(4) 0.007(3) 0.004(3) 0.002(3) C28 0.074(5) 0.088(5) 0.076(5) 0.002(4) 0.014(4) 0.005(4) C29 0.071(5) 0.123(7) 0.056(4) 0.007(4) 0.013(3) 0.000(4) C2B 0.063(4) 0.069(4) 0.064(4) 0.004(3) -0.004(3) 0.011(3) C30 0.068(5) 0.113(6) 0.064(5) 0.021(4) 0.002(4) -0.010(4) C31 0.069(5) 0.093(5) 0.076(5) 0.020(4) 0.006(4) -0.007(4) C32 0.063(4) 0.074(4) 0.065(4) 0.012(3) 0.007(3) 0.004(3) C33 0.044(4) 0.077(4) 0.052(4) -0.004(3) 0.003(3) -0.002(3) C34 0.053(4) 0.073(4) 0.078(5) 0.001(3) 0.003(3) 0.013(4) C35 0.059(4) 0.084(5) 0.080(5) -0.002(4) 0.007(4) 0.008(4) C36 0.054(4) 0.095(5) 0.068(5) -0.012(4) 0.011(3) -0.005(4) C37 0.059(4) 0.074(5) 0.080(5) 0.000(3) 0.009(4) -0.013(4) C38 0.058(4) 0.068(4) 0.075(5) 0.000(3) 0.009(3) -0.003(3) C3B 0.057(4) 0.052(3) 0.064(4) 0.001(3) 0.004(3) 0.006(3) C4B 0.064(4) 0.061(4) 0.075(5) 0.005(3) 0.000(3) 0.005(3) C5B 0.068(4) 0.053(3) 0.079(5) 0.002(3) 0.006(4) 0.003(3) C6B 0.051(4) 0.058(4) 0.078(5) 0.003(3) -0.001(3) -0.004(3) C7B 0.053(4) 0.050(3) 0.056(3) -0.001(3) 0.004(3) 0.002(3) C8B 0.054(4) 0.061(4) 0.048(3) -0.002(3) 0.005(3) 0.000(3) C9B 0.077(5) 0.066(4) 0.072(5) -0.009(3) -0.014(4) -0.002(3) C10B 0.054(4) 0.051(3) 0.064(4) -0.004(3) -0.002(3) -0.004(3) C11A 0.050(4) 0.120(6) 0.081(5) 0.010(4) 0.013(4) -0.001(5) C11B 0.062(5) 0.066(4) 0.059(4) -0.006(3) -0.002(3) 0.002(3) C11C 0.073(5) 0.086(5) 0.063(4) 0.001(4) 0.007(3) 0.000(4) C12B 0.087(5) 0.070(4) 0.060(4) -0.015(4) -0.008(4) 0.006(3) C13A 0.079(6) 0.143(9) 0.109(8) -0.020(5) -0.032(5) 0.001(6) C13B 0.076(5) 0.065(4) 0.065(4) -0.006(3) -0.018(4) 0.003(3) C13C 0.120(7) 0.087(5) 0.078(6) 0.002(5) -0.031(5) 0.011(4) C14B 0.061(4) 0.062(4) 0.073(5) 0.000(3) -0.010(3) 0.004(3) C15A 0.060(5) 0.095(6) 0.071(5) -0.002(3) 0.006(4) -0.008(4) C15B 0.054(4) 0.061(4) 0.064(4) -0.006(3) -0.006(3) 0.000(3) C15C 0.064(4) 0.073(4) 0.070(5) 0.009(3) -0.004(3) -0.003(4) C16B 0.051(4) 0.063(4) 0.064(4) 0.005(3) 0.003(3) 0.009(3) C17A 0.060(4) 0.090(5) 0.068(5) 0.013(3) -0.002(3) 0.000(4) C17B 0.071(5) 0.069(5) 0.055(4) -0.004(3) 0.002(4) 0.011(3) C17C 0.077(6) 0.121(7) 0.060(5) -0.012(4) 0.008(4) -0.008(4) C18B 0.074(5) 0.073(5) 0.071(5) -0.003(4) -0.013(4) 0.008(4) C19A 0.078(5) 0.081(5) 0.079(5) 0.008(4) -0.017(4) 0.008(4) C19B 0.062(5) 0.077(5) 0.080(5) -0.003(3) -0.018(4) 0.008(4) C19C 0.076(5) 0.104(6) 0.102(7) -0.007(4) -0.033(5) 0.001(5) C20B 0.057(5) 0.087(6) 0.086(6) -0.005(3) -0.010(4) 0.006(4) C21A 0.078(5) 0.090(5) 0.060(4) 0.018(4) 0.008(4) 0.001(4) C21B 0.065(5) 0.075(5) 0.073(5) 0.006(3) -0.004(4) 0.007(4) C21C 0.058(4) 0.110(6) 0.086(6) 0.015(4) 0.011(4) -0.005(5) C22A 0.077(5) 0.079(5) 0.107(7) -0.014(4) 0.028(5) -0.021(5) C22B 0.066(5) 0.051(4) 0.075(5) -0.005(3) 0.008(3) -0.004(3) C22C 0.089(6) 0.068(4) 0.104(6) -0.007(4) 0.038(5) -0.015(4) C23A 0.077(5) 0.069(4) 0.085(5) -0.015(4) -0.023(4) 0.010(4) C23B 0.054(4) 0.048(3) 0.088(5) -0.002(3) -0.003(3) 0.006(3) C23C 0.067(5) 0.056(4) 0.130(8) 0.002(3) -0.017(5) 0.011(4) C24A 0.066(5) 0.075(5) 0.103(6) -0.005(4) 0.013(4) 0.004(4) C24B 0.064(4) 0.058(4) 0.061(4) -0.004(3) 0.003(3) 0.004(3) C24C 0.099(6) 0.082(5) 0.068(5) -0.014(4) -0.007(4) 0.009(4) C25A 0.107(6) 0.081(5) 0.068(5) -0.007(4) -0.012(4) 0.012(4) C25B 0.048(3) 0.053(3) 0.068(4) -0.003(2) 0.000(3) 0.000(3) C25C 0.058(4) 0.074(4) 0.102(6) -0.003(3) 0.015(4) 0.006(4) C26A 0.064(5) 0.064(4) 0.142(8) 0.006(4) -0.022(5) 0.015(5) C26B 0.061(4) 0.057(3) 0.062(4) -0.005(3) -0.010(3) -0.007(3) C26C 0.085(5) 0.079(5) 0.075(5) -0.015(4) -0.020(4) 0.002(4) C27B 0.049(4) 0.068(4) 0.058(4) 0.009(3) 0.002(3) -0.003(3) C28B 0.067(4) 0.065(4) 0.081(5) 0.010(3) 0.011(4) -0.011(4) C29B 0.072(5) 0.074(5) 0.092(6) 0.007(4) 0.007(4) -0.019(4) C30B 0.068(5) 0.101(6) 0.066(5) 0.017(4) 0.002(4) -0.019(4) C311 0.103(8) 0.115(8) 0.097(7) 0.009(6) 0.030(6) -0.015(6) C312 0.068(5) 0.109(7) 0.096(7) 0.006(5) 0.014(5) -0.015(5) C313 0.161(14) 0.33(3) 0.104(11) 0.134(15) -0.020(9) -0.084(13) C314 0.41(4) 0.112(12) 0.17(2) 0.039(15) 0.14(2) -0.020(11) C315 0.237(18) 0.26(2) 0.110(10) 0.201(18) -0.035(11) -0.038(13) C316 0.067(6) 0.183(12) 0.159(11) -0.006(7) 0.008(6) -0.091(10) C317 0.192(16) 0.26(2) 0.216(19) 0.003(14) 0.071(14) 0.040(17) C31B 0.069(5) 0.101(6) 0.071(5) 0.023(4) 0.016(4) 0.003(4) C32B 0.072(5) 0.073(4) 0.076(5) 0.012(3) 0.004(4) 0.008(4) C33B 0.050(4) 0.064(4) 0.053(4) -0.007(3) 0.000(3) -0.003(3) C34B 0.055(4) 0.068(4) 0.062(4) 0.004(3) 0.006(3) -0.002(3) C35B 0.053(4) 0.087(5) 0.063(4) 0.004(3) 0.003(3) -0.011(4) C36B 0.057(4) 0.098(5) 0.062(4) -0.016(4) 0.009(3) -0.012(4) C37B 0.070(5) 0.076(5) 0.071(5) -0.015(4) 0.005(4) 0.008(4) C38B 0.058(4) 0.069(4) 0.069(4) -0.003(3) 0.004(3) 0.005(3) C411 0.093(6) 0.084(6) 0.065(5) 0.008(4) 0.015(4) 0.012(4) C412 0.087(6) 0.084(6) 0.085(6) -0.004(4) 0.010(5) 0.012(4) C413 0.078(5) 0.086(5) 0.093(6) -0.008(4) 0.004(4) 0.019(5) C414 0.085(6) 0.085(5) 0.097(6) -0.004(4) 0.005(5) 0.009(5) C415 0.102(7) 0.105(7) 0.087(6) -0.009(5) 0.008(5) -0.006(5) C416 0.100(6) 0.085(5) 0.064(5) -0.004(5) 0.008(4) 0.000(4) C417 0.110(7) 0.102(7) 0.109(8) -0.011(6) 0.013(6) 0.007(6) C512 0.32(2) 0.31(3) 0.148(15) -0.23(2) -0.153(16) 0.124(16) C513 0.49(4) 0.215(16) 0.119(11) -0.18(2) -0.177(17) 0.113(12) C514 0.210(16) 0.199(15) 0.112(11) -0.089(13) -0.044(11) 0.017(10) C515 0.168(18) 0.60(6) 0.16(2) 0.06(3) 0.097(17) 0.16(3) C612 0.54(4) 0.25(2) 0.146(15) 0.32(3) 0.05(2) -0.001(15) C613 0.257(18) 0.207(15) 0.069(7) 0.169(14) 0.006(9) 0.020(8) C614 0.067(6) 0.188(13) 0.31(2) 0.029(7) -0.039(9) -0.183(15) C615 0.130(9) 0.096(7) 0.107(8) 0.037(6) 0.020(7) -0.028(6) # 10. MOLECULAR GEOMETRY _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_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag U1 N5 1.993(6) . . ? U1 N4 2.035(5) . . ? U1 N2 2.537(5) . . ? U1 N3 2.578(5) . . ? U1 N1 2.606(5) . . ? U1 C26 2.821(7) . . ? U1 C25 2.834(7) . . ? U1 C23 2.849(6) . . ? U1 C24 2.852(6) . . ? U1 C22 2.855(7) . . ? U2 N290 1.994(6) . . ? U2 N280 2.035(5) . . ? U2 N23 2.552(5) . . ? U2 N25 2.586(5) . . ? U2 N21 2.598(5) . . ? U2 C23B 2.836(6) . . ? U2 C24B 2.844(6) . . ? U2 C26B 2.849(6) . . ? U2 C22B 2.856(7) . . ? U2 C25B 2.865(6) . . ? N3 C8 1.295(8) . . ? N3 C10 1.439(8) . . ? N2 C3 1.348(8) . . ? N2 C7 1.350(8) . . ? N1 C2 1.291(8) . . ? N1 C16 1.447(8) . . ? N21 C8B 1.291(7) . . ? N21 C10B 1.448(8) . . ? N23 C7B 1.347(8) . . ? N23 C3B 1.351(8) . . ? N25 C2B 1.289(8) . . ? N25 C16B 1.437(8) . . ? N4 C27 1.379(8) . . ? N5 C33 1.388(8) . . ? N280 C27B 1.373(8) . . ? N290 C33B 1.384(9) . . ? C8 C7 1.478(9) . . ? C8 C9 1.507(8) . . ? C2 C3 1.494(8) . . ? C2 C1 1.504(9) . . ? C8B C7B 1.497(8) . . ? C8B C9B 1.503(8) . . ? C2B C3B 1.472(9) . . ? C2B C1B 1.515(9) . . ? C10 C11 1.401(10) . . ? C10 C15 1.409(11) . . ? C11 C12 1.402(11) . . ? C11 C11A 1.524(11) . . ? C12 C13 1.390(12) . . ? C12 H113 0.9500 . . ? C13 C14 1.385(11) . . ? C13 C13A 1.505(10) . . ? C14 C15 1.371(11) . . ? C14 H115 0.9500 . . ? C15 C15A 1.483(11) . . ? C11A H11A 0.9800 . . ? C11A H11B 0.9800 . . ? C11A H11C 0.9800 . . ? C13A H11D 0.9800 . . ? C13A H11E 0.9800 . . ? C13A H11F 0.9800 . . ? C15A H11G 0.9800 . . ? C15A H11H 0.9800 . . ? C15A H11I 0.9800 . . ? C9 H12A 0.9800 . . ? C9 H12B 0.9800 . . ? C9 H12C 0.9800 . . ? C7 C6 1.381(8) . . ? C6 C5 1.381(9) . . ? C6 H132 0.9500 . . ? C5 C4 1.389(9) . . ? C5 H133 0.9500 . . ? C4 C3 1.375(8) . . ? C4 H134 0.9500 . . ? C1 H14A 0.9800 . . ? C1 H14B 0.9800 . . ? C1 H14C 0.9800 . . ? C16 C17 1.391(9) . . ? C16 C21 1.405(11) . . ? C17 C18 1.385(9) . . ? C17 C17A 1.499(10) . . ? C18 C19 1.369(10) . . ? C18 H153 0.9500 . . ? C19 C20 1.399(9) . . ? C19 C19A 1.511(9) . . ? C20 C21 1.397(10) . . ? C20 H155 0.9500 . . ? C21 C21A 1.501(10) . . ? C17A H15A 0.9800 . . ? C17A H15B 0.9800 . . ? C17A H15C 0.9800 . . ? C19A H15D 0.9800 . . ? C19A H15E 0.9800 . . ? C19A H15F 0.9800 . . ? C21A H15G 0.9800 . . ? C21A H15H 0.9800 . . ? C21A H15I 0.9800 . . ? C22 C26 1.412(11) . . ? C22 C23 1.412(9) . . ? C22 C22A 1.505(10) . . ? C26 C25 1.404(10) . . ? C26 C26A 1.538(9) . . ? C25 C24 1.409(9) . . ? C25 C25A 1.513(10) . . ? C24 C23 1.409(9) . . ? C24 C24A 1.513(9) . . ? C23 C23A 1.503(9) . . ? C22A H17A 0.9800 . . ? C22A H17B 0.9800 . . ? C22A H17C 0.9800 . . ? C26A H17D 0.9800 . . ? C26A H17E 0.9800 . . ? C26A H17F 0.9800 . . ? C25A H17G 0.9800 . . ? C25A H17H 0.9800 . . ? C25A H17I 0.9800 . . ? C24A H17J 0.9800 . . ? C24A H17K 0.9800 . . ? C24A H17L 0.9800 . . ? C23A H17M 0.9800 . . ? C23A H17N 0.9800 . . ? C23A H17O 0.9800 . . ? C27 C28 1.385(10) . . ? C27 C32 1.390(9) . . ? C32 C31 1.393(9) . . ? C32 H182 0.9500 . . ? C31 C30 1.380(11) . . ? C31 H183 0.9500 . . ? C30 C29 1.368(11) . . ? C30 H184 0.9500 . . ? C29 C28 1.398(10) . . ? C29 H185 0.9500 . . ? C28 H186 0.9500 . . ? C33 C34 1.394(9) . . ? C33 C38 1.420(9) . . ? C38 C37 1.375(10) . . ? C38 H192 0.9500 . . ? C37 C36 1.379(10) . . ? C37 H193 0.9500 . . ? C36 C35 1.388(10) . . ? C36 H194 0.9500 . . ? C35 C34 1.376(10) . . ? C35 H195 0.9500 . . ? C34 H196 0.9500 . . ? C10B C15B 1.387(9) . . ? C10B C11B 1.399(10) . . ? C11B C12B 1.382(10) . . ? C11B C11C 1.519(10) . . ? C12B C13B 1.385(10) . . ? C12B H213 0.9500 . . ? C13B C14B 1.371(10) . . ? C13B C13C 1.516(9) . . ? C14B C15B 1.416(9) . . ? C14B H215 0.9500 . . ? C15B C15C 1.503(10) . . ? C11C H21A 0.9800 . . ? C11C H21B 0.9800 . . ? C11C H21C 0.9800 . . ? C13C H21D 0.9800 . . ? C13C H21E 0.9800 . . ? C13C H21F 0.9800 . . ? C15C H21G 0.9800 . . ? C15C H21H 0.9800 . . ? C15C H21I 0.9800 . . ? C9B H22A 0.9800 . . ? C9B H22B 0.9800 . . ? C9B H22C 0.9800 . . ? C7B C6B 1.386(8) . . ? C6B C5B 1.385(9) . . ? C6B H232 0.9500 . . ? C5B C4B 1.371(10) . . ? C5B H233 0.9500 . . ? C4B C3B 1.384(9) . . ? C4B H234 0.9500 . . ? C1B H24A 0.9800 . . ? C1B H24B 0.9800 . . ? C1B H24C 0.9800 . . ? C16B C21B 1.392(10) . . ? C16B C17B 1.402(11) . . ? C17B C18B 1.389(11) . . ? C17B C17C 1.500(13) . . ? C18B C19B 1.382(11) . . ? C18B H253 0.9500 . . ? C19B C20B 1.390(12) . . ? C19B C19C 1.500(10) . . ? C20B C21B 1.406(10) . . ? C20B H255 0.9500 . . ? C21B C21C 1.500(10) . . ? C17C H25A 0.9800 . . ? C17C H25B 0.9800 . . ? C17C H25C 0.9800 . . ? C19C H25D 0.9800 . . ? C19C H25E 0.9800 . . ? C19C H25F 0.9800 . . ? C21C H25G 0.9800 . . ? C21C H25H 0.9800 . . ? C21C H25I 0.9800 . . ? C23B C22B 1.404(10) . . ? C23B C24B 1.428(9) . . ? C23B C23C 1.529(9) . . ? C22B C26B 1.403(9) . . ? C22B C22C 1.497(10) . . ? C26B C25B 1.426(9) . . ? C26B C26C 1.489(9) . . ? C25B C24B 1.409(9) . . ? C25B C25C 1.505(9) . . ? C24B C24C 1.517(10) . . ? C23C H27A 0.9800 . . ? C23C H27B 0.9800 . . ? C23C H27C 0.9800 . . ? C22C H27D 0.9800 . . ? C22C H27E 0.9800 . . ? C22C H27F 0.9800 . . ? C26C H27G 0.9800 . . ? C26C H27H 0.9800 . . ? C26C H27I 0.9800 . . ? C25C H27J 0.9800 . . ? C25C H27K 0.9800 . . ? C25C H27L 0.9800 . . ? C24C H27M 0.9800 . . ? C24C H27N 0.9800 . . ? C24C H27O 0.9800 . . ? C27B C32B 1.387(9) . . ? C27B C28B 1.397(9) . . ? C32B C31B 1.376(10) . . ? C32B H282 0.9500 . . ? C31B C30B 1.373(11) . . ? C31B H283 0.9500 . . ? C30B C29B 1.395(11) . . ? C30B H284 0.9500 . . ? C29B C28B 1.376(9) . . ? C29B H285 0.9500 . . ? C28B H286 0.9500 . . ? C33B C34B 1.411(9) . . ? C33B C38B 1.413(9) . . ? C34B C35B 1.362(9) . . ? C34B H292 0.9500 . . ? C35B C36B 1.370(10) . . ? C35B H293 0.9500 . . ? C36B C37B 1.399(10) . . ? C36B H294 0.9500 . . ? C37B C38B 1.379(9) . . ? C37B H295 0.9500 . . ? C38B H296 0.9500 . . ? C311 C312 1.371(11) . . ? C311 C316 1.424(12) . . ? C311 C317 1.488(13) . . ? C312 C313 1.403(15) . . ? C312 H312 0.9500 . . ? C313 C314 1.353(18) . . ? C313 H313 0.9500 . . ? C314 C315 1.360(17) . . ? C314 H314 0.9500 . . ? C315 C316 1.365(15) . . ? C315 H315 0.9500 . . ? C316 H316 0.9500 . . ? C317 H31A 0.9800 . . ? C317 H31B 0.9800 . . ? C317 H31C 0.9800 . . ? C411 C416 1.387(10) . . ? C411 C412 1.409(11) . . ? C411 C417 1.482(11) . . ? C412 C413 1.368(10) . . ? C412 H412 0.9500 . . ? C413 C414 1.368(11) . . ? C413 H413 0.9500 . . ? C414 C415 1.395(11) . . ? C414 H414 0.9500 . . ? C415 C416 1.367(11) . . ? C415 H415 0.9500 . . ? C416 H416 0.9500 . . ? C417 H41A 0.9800 . . ? C417 H41B 0.9800 . . ? C417 H41C 0.9800 . . ? O511 C515 1.58(2) . . ? O511 C512 1.684(19) . . ? C512 C513 1.68(2) . . ? C512 H51A 0.9900 . . ? C512 H51B 0.9900 . . ? C513 C514 1.565(17) . . ? C513 H51C 0.9900 . . ? C513 H51D 0.9900 . . ? C514 C515 1.505(19) . . ? C514 H51E 0.9900 . . ? C514 H51F 0.9900 . . ? C515 H51G 0.9900 . . ? C515 H51H 0.9900 . . ? O611 C615 1.538(15) . . ? O611 C612 1.671(18) . . ? C612 C613 1.664(19) . . ? C612 H61A 0.9900 . . ? C612 H61B 0.9900 . . ? C613 C614 1.638(16) . . ? C613 H61C 0.9900 . . ? C613 H61D 0.9900 . . ? C614 C615 1.539(17) . . ? C614 H61E 0.9900 . . ? C614 H61F 0.9900 . . ? C615 H61G 0.9900 . . ? C615 H61H 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 U1 N4 154.2(2) . . . ? N5 U1 N2 77.91(18) . . . ? N4 U1 N2 76.35(19) . . . ? N5 U1 N3 86.27(19) . . . ? N4 U1 N3 84.48(18) . . . ? N2 U1 N3 64.01(16) . . . ? N5 U1 N1 82.55(19) . . . ? N4 U1 N1 84.09(19) . . . ? N2 U1 N1 63.48(16) . . . ? N3 U1 N1 127.49(16) . . . ? N5 U1 C26 91.4(2) . . . ? N4 U1 C26 111.7(2) . . . ? N2 U1 C26 156.73(18) . . . ? N3 U1 C26 136.64(19) . . . ? N1 U1 C26 94.92(18) . . . ? N5 U1 C25 120.2(2) . . . ? N4 U1 C25 83.6(2) . . . ? N2 U1 C25 153.98(19) . . . ? N3 U1 C25 130.80(18) . . . ? N1 U1 C25 98.40(18) . . . ? C26 U1 C25 28.7(2) . . . ? N5 U1 C23 100.3(2) . . . ? N4 U1 C23 103.9(2) . . . ? N2 U1 C23 154.42(18) . . . ? N3 U1 C23 90.44(18) . . . ? N1 U1 C23 142.02(17) . . . ? C26 U1 C23 47.40(19) . . . ? C25 U1 C23 47.3(2) . . . ? N5 U1 C24 126.5(2) . . . ? N4 U1 C24 79.1(2) . . . ? N2 U1 C24 152.72(17) . . . ? N3 U1 C24 102.12(17) . . . ? N1 U1 C24 125.43(18) . . . ? C26 U1 C24 47.30(19) . . . ? C25 U1 C24 28.70(19) . . . ? C23 U1 C24 28.62(19) . . . ? N5 U1 C22 80.0(2) . . . ? N4 U1 C22 125.9(2) . . . ? N2 U1 C22 157.2(2) . . . ? N3 U1 C22 109.1(2) . . . ? N1 U1 C22 118.99(18) . . . ? C26 U1 C22 28.8(2) . . . ? C25 U1 C22 47.3(2) . . . ? C23 U1 C22 28.67(19) . . . ? C24 U1 C22 47.2(2) . . . ? N290 U2 N280 153.4(2) . . . ? N290 U2 N23 76.92(18) . . . ? N280 U2 N23 76.55(19) . . . ? N290 U2 N25 86.00(19) . . . ? N280 U2 N25 83.30(19) . . . ? N23 U2 N25 63.50(16) . . . ? N290 U2 N21 83.53(18) . . . ? N280 U2 N21 83.49(18) . . . ? N23 U2 N21 63.08(16) . . . ? N25 U2 N21 126.56(15) . . . ? N290 U2 C23B 91.3(2) . . . ? N280 U2 C23B 112.9(2) . . . ? N23 U2 C23B 155.65(18) . . . ? N25 U2 C23B 137.74(19) . . . ? N21 U2 C23B 94.82(17) . . . ? N290 U2 C24B 120.4(2) . . . ? N280 U2 C24B 84.44(19) . . . ? N23 U2 C24B 154.50(18) . . . ? N25 U2 C24B 131.36(17) . . . ? N21 U2 C24B 98.32(17) . . . ? C23B U2 C24B 29.13(19) . . . ? N290 U2 C26B 99.1(2) . . . ? N280 U2 C26B 105.4(2) . . . ? N23 U2 C26B 154.84(18) . . . ? N25 U2 C26B 91.58(17) . . . ? N21 U2 C26B 141.81(17) . . . ? C23B U2 C26B 47.23(18) . . . ? C24B U2 C26B 47.51(19) . . . ? N290 U2 C22B 79.4(2) . . . ? N280 U2 C22B 127.1(2) . . . ? N23 U2 C22B 155.9(2) . . . ? N25 U2 C22B 110.43(19) . . . ? N21 U2 C22B 118.68(18) . . . ? C23B U2 C22B 28.6(2) . . . ? C24B U2 C22B 47.4(2) . . . ? C26B U2 C22B 28.47(18) . . . ? N290 U2 C25B 125.85(19) . . . ? N280 U2 C25B 80.35(19) . . . ? N23 U2 C25B 154.27(17) . . . ? N25 U2 C25B 102.85(17) . . . ? N21 U2 C25B 125.34(17) . . . ? C23B U2 C25B 47.30(18) . . . ? C24B U2 C25B 28.57(17) . . . ? C26B U2 C25B 28.90(18) . . . ? C22B U2 C25B 47.13(19) . . . ? C8 N3 C10 117.3(5) . . . ? C8 N3 U1 119.6(4) . . . ? C10 N3 U1 123.1(4) . . . ? C3 N2 C7 117.6(5) . . . ? C3 N2 U1 121.6(4) . . . ? C7 N2 U1 120.7(4) . . . ? C2 N1 C16 116.8(5) . . . ? C2 N1 U1 120.1(4) . . . ? C16 N1 U1 123.1(4) . . . ? C8B N21 C10B 116.0(5) . . . ? C8B N21 U2 121.6(4) . . . ? C10B N21 U2 122.4(4) . . . ? C7B N23 C3B 117.6(5) . . . ? C7B N23 U2 121.3(4) . . . ? C3B N23 U2 121.0(4) . . . ? C2B N25 C16B 118.4(5) . . . ? C2B N25 U2 119.8(4) . . . ? C16B N25 U2 121.8(4) . . . ? C27 N4 U1 169.1(5) . . . ? C33 N5 U1 170.1(5) . . . ? C27B N280 U2 168.1(5) . . . ? C33B N290 U2 170.1(4) . . . ? N3 C8 C7 119.3(5) . . . ? N3 C8 C9 123.0(6) . . . ? C7 C8 C9 117.7(6) . . . ? N1 C2 C3 118.4(5) . . . ? N1 C2 C1 123.6(6) . . . ? C3 C2 C1 117.9(6) . . . ? N21 C8B C7B 117.1(5) . . . ? N21 C8B C9B 125.1(6) . . . ? C7B C8B C9B 117.8(5) . . . ? N25 C2B C3B 120.0(6) . . . ? N25 C2B C1B 122.4(6) . . . ? C3B C2B C1B 117.6(6) . . . ? C11 C10 C15 122.2(7) . . . ? C11 C10 N3 118.7(7) . . . ? C15 C10 N3 119.1(6) . . . ? C10 C11 C12 117.5(8) . . . ? C10 C11 C11A 121.1(7) . . . ? C12 C11 C11A 121.3(7) . . . ? C13 C12 C11 121.8(8) . . . ? C13 C12 H113 119.10 . . . ? C11 C12 H113 119.10 . . . ? C14 C13 C12 117.8(7) . . . ? C14 C13 C13A 121.5(9) . . . ? C12 C13 C13A 120.7(8) . . . ? C15 C14 C13 123.9(8) . . . ? C15 C14 H115 118.10 . . . ? C13 C14 H115 118.10 . . . ? C14 C15 C10 116.9(8) . . . ? C14 C15 C15A 123.0(8) . . . ? C10 C15 C15A 120.1(7) . . . ? C11 C11A H11A 109.50 . . . ? C11 C11A H11B 109.50 . . . ? H11A C11A H11B 109.50 . . . ? C11 C11A H11C 109.50 . . . ? H11A C11A H11C 109.50 . . . ? H11B C11A H11C 109.50 . . . ? C13 C13A H11D 109.50 . . . ? C13 C13A H11E 109.50 . . . ? H11D C13A H11E 109.50 . . . ? C13 C13A H11F 109.50 . . . ? H11D C13A H11F 109.50 . . . ? H11E C13A H11F 109.50 . . . ? C15 C15A H11G 109.50 . . . ? C15 C15A H11H 109.50 . . . ? H11G C15A H11H 109.50 . . . ? C15 C15A H11I 109.50 . . . ? H11G C15A H11I 109.50 . . . ? H11H C15A H11I 109.50 . . . ? C8 C9 H12A 109.50 . . . ? C8 C9 H12B 109.50 . . . ? H12A C9 H12B 109.50 . . . ? C8 C9 H12C 109.50 . . . ? H12A C9 H12C 109.50 . . . ? H12B C9 H12C 109.50 . . . ? N2 C7 C6 122.4(6) . . . ? N2 C7 C8 116.3(5) . . . ? C6 C7 C8 121.3(6) . . . ? C7 C6 C5 119.8(6) . . . ? C7 C6 H132 120.10 . . . ? C5 C6 H132 120.10 . . . ? C6 C5 C4 117.9(6) . . . ? C6 C5 H133 121.10 . . . ? C4 C5 H133 121.10 . . . ? C3 C4 C5 119.6(6) . . . ? C3 C4 H134 120.20 . . . ? C5 C4 H134 120.20 . . . ? N2 C3 C4 122.7(6) . . . ? N2 C3 C2 116.3(5) . . . ? C4 C3 C2 121.1(6) . . . ? C2 C1 H14A 109.50 . . . ? C2 C1 H14B 109.50 . . . ? H14A C1 H14B 109.50 . . . ? C2 C1 H14C 109.50 . . . ? H14A C1 H14C 109.50 . . . ? H14B C1 H14C 109.50 . . . ? C17 C16 C21 121.2(7) . . . ? C17 C16 N1 121.0(6) . . . ? C21 C16 N1 117.8(6) . . . ? C18 C17 C16 118.1(7) . . . ? C18 C17 C17A 120.8(6) . . . ? C16 C17 C17A 121.0(6) . . . ? C19 C18 C17 123.1(7) . . . ? C19 C18 H153 118.40 . . . ? C17 C18 H153 118.40 . . . ? C18 C19 C20 117.9(6) . . . ? C18 C19 C19A 121.9(7) . . . ? C20 C19 C19A 120.1(7) . . . ? C21 C20 C19 121.6(7) . . . ? C21 C20 H155 119.20 . . . ? C19 C20 H155 119.20 . . . ? C20 C21 C16 118.0(7) . . . ? C20 C21 C21A 120.7(7) . . . ? C16 C21 C21A 121.2(7) . . . ? C17 C17A H15A 109.50 . . . ? C17 C17A H15B 109.50 . . . ? H15A C17A H15B 109.50 . . . ? C17 C17A H15C 109.50 . . . ? H15A C17A H15C 109.50 . . . ? H15B C17A H15C 109.50 . . . ? C19 C19A H15D 109.50 . . . ? C19 C19A H15E 109.50 . . . ? H15D C19A H15E 109.50 . . . ? C19 C19A H15F 109.50 . . . ? H15D C19A H15F 109.50 . . . ? H15E C19A H15F 109.50 . . . ? C21 C21A H15G 109.50 . . . ? C21 C21A H15H 109.50 . . . ? H15G C21A H15H 109.50 . . . ? C21 C21A H15I 109.50 . . . ? H15G C21A H15I 109.50 . . . ? H15H C21A H15I 109.50 . . . ? C26 C22 C23 107.7(7) . . . ? C26 C22 C22A 126.2(7) . . . ? C23 C22 C22A 125.8(7) . . . ? C26 C22 U1 74.3(4) . . . ? C23 C22 U1 75.4(4) . . . ? C22A C22 U1 121.7(5) . . . ? C25 C26 C22 108.3(6) . . . ? C25 C26 C26A 126.2(8) . . . ? C22 C26 C26A 125.1(8) . . . ? C25 C26 U1 76.1(4) . . . ? C22 C26 U1 76.9(4) . . . ? C26A C26 U1 119.4(4) . . . ? C26 C25 C24 108.0(7) . . . ? C26 C25 C25A 126.6(7) . . . ? C24 C25 C25A 125.3(7) . . . ? C26 C25 U1 75.1(4) . . . ? C24 C25 U1 76.3(4) . . . ? C25A C25 U1 116.7(5) . . . ? C23 C24 C25 108.0(6) . . . ? C23 C24 C24A 126.5(6) . . . ? C25 C24 C24A 125.3(7) . . . ? C23 C24 U1 75.6(4) . . . ? C25 C24 U1 75.0(4) . . . ? C24A C24 U1 119.2(4) . . . ? C24 C23 C22 108.0(6) . . . ? C24 C23 C23A 125.2(6) . . . ? C22 C23 C23A 125.0(7) . . . ? C24 C23 U1 75.8(4) . . . ? C22 C23 U1 75.9(4) . . . ? C23A C23 U1 126.5(4) . . . ? C22 C22A H17A 109.50 . . . ? C22 C22A H17B 109.50 . . . ? H17A C22A H17B 109.50 . . . ? C22 C22A H17C 109.50 . . . ? H17A C22A H17C 109.50 . . . ? H17B C22A H17C 109.50 . . . ? C26 C26A H17D 109.50 . . . ? C26 C26A H17E 109.50 . . . ? H17D C26A H17E 109.50 . . . ? C26 C26A H17F 109.50 . . . ? H17D C26A H17F 109.50 . . . ? H17E C26A H17F 109.50 . . . ? C25 C25A H17G 109.50 . . . ? C25 C25A H17H 109.50 . . . ? H17G C25A H17H 109.50 . . . ? C25 C25A H17I 109.50 . . . ? H17G C25A H17I 109.50 . . . ? H17H C25A H17I 109.50 . . . ? C24 C24A H17J 109.50 . . . ? C24 C24A H17K 109.50 . . . ? H17J C24A H17K 109.50 . . . ? C24 C24A H17L 109.50 . . . ? H17J C24A H17L 109.50 . . . ? H17K C24A H17L 109.50 . . . ? C23 C23A H17M 109.50 . . . ? C23 C23A H17N 109.50 . . . ? H17M C23A H17N 109.50 . . . ? C23 C23A H17O 109.50 . . . ? H17M C23A H17O 109.50 . . . ? H17N C23A H17O 109.50 . . . ? N4 C27 C28 122.7(6) . . . ? N4 C27 C32 121.4(6) . . . ? C28 C27 C32 115.8(7) . . . ? C27 C32 C31 122.6(7) . . . ? C27 C32 H182 118.70 . . . ? C31 C32 H182 118.70 . . . ? C30 C31 C32 120.1(8) . . . ? C30 C31 H183 119.90 . . . ? C32 C31 H183 119.90 . . . ? C29 C30 C31 118.5(7) . . . ? C29 C30 H184 120.80 . . . ? C31 C30 H184 120.80 . . . ? C30 C29 C28 121.0(8) . . . ? C30 C29 H185 119.50 . . . ? C28 C29 H185 119.50 . . . ? C27 C28 C29 122.0(8) . . . ? C27 C28 H186 119.00 . . . ? C29 C28 H186 119.00 . . . ? N5 C33 C34 122.0(6) . . . ? N5 C33 C38 122.0(6) . . . ? C34 C33 C38 116.0(6) . . . ? C37 C38 C33 121.1(7) . . . ? C37 C38 H192 119.50 . . . ? C33 C38 H192 119.50 . . . ? C38 C37 C36 121.6(7) . . . ? C38 C37 H193 119.20 . . . ? C36 C37 H193 119.20 . . . ? C37 C36 C35 118.2(7) . . . ? C37 C36 H194 120.90 . . . ? C35 C36 H194 120.90 . . . ? C34 C35 C36 120.8(7) . . . ? C34 C35 H195 119.60 . . . ? C36 C35 H195 119.60 . . . ? C35 C34 C33 122.3(7) . . . ? C35 C34 H196 118.90 . . . ? C33 C34 H196 118.90 . . . ? C15B C10B C11B 120.4(7) . . . ? C15B C10B N21 120.2(6) . . . ? C11B C10B N21 119.4(6) . . . ? C12B C11B C10B 119.1(7) . . . ? C12B C11B C11C 120.4(7) . . . ? C10B C11B C11C 120.5(6) . . . ? C11B C12B C13B 122.0(7) . . . ? C11B C12B H213 119.00 . . . ? C13B C12B H213 119.00 . . . ? C14B C13B C12B 118.3(6) . . . ? C14B C13B C13C 121.1(7) . . . ? C12B C13B C13C 120.6(7) . . . ? C13B C14B C15B 121.9(7) . . . ? C13B C14B H215 119.10 . . . ? C15B C14B H215 119.10 . . . ? C10B C15B C14B 118.3(7) . . . ? C10B C15B C15C 120.6(6) . . . ? C14B C15B C15C 121.1(6) . . . ? C11B C11C H21A 109.50 . . . ? C11B C11C H21B 109.50 . . . ? H21A C11C H21B 109.50 . . . ? C11B C11C H21C 109.50 . . . ? H21A C11C H21C 109.50 . . . ? H21B C11C H21C 109.50 . . . ? C13B C13C H21D 109.50 . . . ? C13B C13C H21E 109.50 . . . ? H21D C13C H21E 109.50 . . . ? C13B C13C H21F 109.50 . . . ? H21D C13C H21F 109.50 . . . ? H21E C13C H21F 109.50 . . . ? C15B C15C H21G 109.50 . . . ? C15B C15C H21H 109.50 . . . ? H21G C15C H21H 109.50 . . . ? C15B C15C H21I 109.50 . . . ? H21G C15C H21I 109.50 . . . ? H21H C15C H21I 109.50 . . . ? C8B C9B H22A 109.50 . . . ? C8B C9B H22B 109.50 . . . ? H22A C9B H22B 109.50 . . . ? C8B C9B H22C 109.50 . . . ? H22A C9B H22C 109.50 . . . ? H22B C9B H22C 109.50 . . . ? N23 C7B C6B 122.3(6) . . . ? N23 C7B C8B 116.9(5) . . . ? C6B C7B C8B 120.8(6) . . . ? C5B C6B C7B 119.6(6) . . . ? C5B C6B H232 120.20 . . . ? C7B C6B H232 120.20 . . . ? C4B C5B C6B 118.2(6) . . . ? C4B C5B H233 120.90 . . . ? C6B C5B H233 120.90 . . . ? C5B C4B C3B 119.9(7) . . . ? C5B C4B H234 120.10 . . . ? C3B C4B H234 120.10 . . . ? N23 C3B C4B 122.4(6) . . . ? N23 C3B C2B 115.7(6) . . . ? C4B C3B C2B 121.9(6) . . . ? C2B C1B H24A 109.50 . . . ? C2B C1B H24B 109.50 . . . ? H24A C1B H24B 109.50 . . . ? C2B C1B H24C 109.50 . . . ? H24A C1B H24C 109.50 . . . ? H24B C1B H24C 109.50 . . . ? C21B C16B C17B 121.2(7) . . . ? C21B C16B N25 119.2(6) . . . ? C17B C16B N25 119.5(6) . . . ? C18B C17B C16B 118.3(8) . . . ? C18B C17B C17C 122.1(8) . . . ? C16B C17B C17C 119.7(7) . . . ? C19B C18B C17B 122.3(8) . . . ? C19B C18B H253 118.80 . . . ? C17B C18B H253 118.80 . . . ? C18B C19B C20B 118.3(7) . . . ? C18B C19B C19C 120.2(8) . . . ? C20B C19B C19C 121.6(8) . . . ? C19B C20B C21B 121.7(8) . . . ? C19B C20B H255 119.10 . . . ? C21B C20B H255 119.10 . . . ? C16B C21B C20B 118.1(8) . . . ? C16B C21B C21C 121.7(7) . . . ? C20B C21B C21C 120.2(7) . . . ? C17B C17C H25A 109.50 . . . ? C17B C17C H25B 109.50 . . . ? H25A C17C H25B 109.50 . . . ? C17B C17C H25C 109.50 . . . ? H25A C17C H25C 109.50 . . . ? H25B C17C H25C 109.50 . . . ? C19B C19C H25D 109.50 . . . ? C19B C19C H25E 109.50 . . . ? H25D C19C H25E 109.50 . . . ? C19B C19C H25F 109.50 . . . ? H25D C19C H25F 109.50 . . . ? H25E C19C H25F 109.50 . . . ? C21B C21C H25G 109.50 . . . ? C21B C21C H25H 109.50 . . . ? H25G C21C H25H 109.50 . . . ? C21B C21C H25I 109.50 . . . ? H25G C21C H25I 109.50 . . . ? H25H C21C H25I 109.50 . . . ? C22B C23B C24B 108.1(6) . . . ? C22B C23B C23C 126.6(7) . . . ? C24B C23B C23C 124.8(7) . . . ? C22B C23B U2 76.5(4) . . . ? C24B C23B U2 75.7(4) . . . ? C23C C23B U2 120.5(4) . . . ? C26B C22B C23B 108.5(6) . . . ? C26B C22B C22C 125.2(7) . . . ? C23B C22B C22C 126.0(7) . . . ? C26B C22B U2 75.5(4) . . . ? C23B C22B U2 74.9(4) . . . ? C22C C22B U2 120.9(5) . . . ? C22B C26B C25B 107.9(6) . . . ? C22B C26B C26C 125.1(7) . . . ? C25B C26B C26C 125.3(6) . . . ? C22B C26B U2 76.1(4) . . . ? C25B C26B U2 76.2(3) . . . ? C26C C26B U2 125.9(5) . . . ? C24B C25B C26B 108.0(5) . . . ? C24B C25B C25C 125.9(6) . . . ? C26B C25B C25C 125.9(6) . . . ? C24B C25B U2 74.9(3) . . . ? C26B C25B U2 74.9(4) . . . ? C25C C25B U2 120.0(4) . . . ? C25B C24B C23B 107.5(6) . . . ? C25B C24B C24C 125.4(6) . . . ? C23B C24B C24C 127.0(7) . . . ? C25B C24B U2 76.6(4) . . . ? C23B C24B U2 75.1(4) . . . ? C24C C24B U2 118.2(4) . . . ? C23B C23C H27A 109.50 . . . ? C23B C23C H27B 109.50 . . . ? H27A C23C H27B 109.50 . . . ? C23B C23C H27C 109.50 . . . ? H27A C23C H27C 109.50 . . . ? H27B C23C H27C 109.50 . . . ? C22B C22C H27D 109.50 . . . ? C22B C22C H27E 109.50 . . . ? H27D C22C H27E 109.50 . . . ? C22B C22C H27F 109.50 . . . ? H27D C22C H27F 109.50 . . . ? H27E C22C H27F 109.50 . . . ? C26B C26C H27G 109.50 . . . ? C26B C26C H27H 109.50 . . . ? H27G C26C H27H 109.50 . . . ? C26B C26C H27I 109.50 . . . ? H27G C26C H27I 109.50 . . . ? H27H C26C H27I 109.50 . . . ? C25B C25C H27J 109.50 . . . ? C25B C25C H27K 109.50 . . . ? H27J C25C H27K 109.50 . . . ? C25B C25C H27L 109.50 . . . ? H27J C25C H27L 109.50 . . . ? H27K C25C H27L 109.50 . . . ? C24B C24C H27M 109.50 . . . ? C24B C24C H27N 109.50 . . . ? H27M C24C H27N 109.50 . . . ? C24B C24C H27O 109.50 . . . ? H27M C24C H27O 109.50 . . . ? H27N C24C H27O 109.50 . . . ? N280 C27B C32B 122.6(6) . . . ? N280 C27B C28B 121.5(6) . . . ? C32B C27B C28B 115.8(6) . . . ? C31B C32B C27B 122.6(7) . . . ? C31B C32B H282 118.70 . . . ? C27B C32B H282 118.70 . . . ? C30B C31B C32B 121.1(8) . . . ? C30B C31B H283 119.50 . . . ? C32B C31B H283 119.50 . . . ? C31B C30B C29B 117.5(7) . . . ? C31B C30B H284 121.20 . . . ? C29B C30B H284 121.20 . . . ? C28B C29B C30B 121.0(7) . . . ? C28B C29B H285 119.50 . . . ? C30B C29B H285 119.50 . . . ? C29B C28B C27B 121.9(7) . . . ? C29B C28B H286 119.10 . . . ? C27B C28B H286 119.10 . . . ? N290 C33B C34B 122.2(6) . . . ? N290 C33B C38B 120.9(6) . . . ? C34B C33B C38B 116.9(6) . . . ? C35B C34B C33B 121.9(7) . . . ? C35B C34B H292 119.10 . . . ? C33B C34B H292 119.10 . . . ? C34B C35B C36B 121.2(7) . . . ? C34B C35B H293 119.40 . . . ? C36B C35B H293 119.40 . . . ? C35B C36B C37B 118.6(7) . . . ? C35B C36B H294 120.70 . . . ? C37B C36B H294 120.70 . . . ? C38B C37B C36B 121.2(7) . . . ? C38B C37B H295 119.40 . . . ? C36B C37B H295 119.40 . . . ? C37B C38B C33B 120.3(7) . . . ? C37B C38B H296 119.90 . . . ? C33B C38B H296 119.90 . . . ? C312 C311 C316 122.5(10) . . . ? C312 C311 C317 117.6(11) . . . ? C316 C311 C317 119.9(11) . . . ? C311 C312 C313 122.7(11) . . . ? C311 C312 H312 118.60 . . . ? C313 C312 H312 118.60 . . . ? C314 C313 C312 111.1(15) . . . ? C314 C313 H313 124.40 . . . ? C312 C313 H313 124.40 . . . ? C313 C314 C315 129.1(17) . . . ? C313 C314 H314 115.40 . . . ? C315 C314 H314 115.40 . . . ? C314 C315 C316 119.7(13) . . . ? C314 C315 H315 120.10 . . . ? C316 C315 H315 120.20 . . . ? C315 C316 C311 114.6(11) . . . ? C315 C316 H316 122.70 . . . ? C311 C316 H316 122.70 . . . ? C311 C317 H31A 109.50 . . . ? C311 C317 H31B 109.50 . . . ? H31A C317 H31B 109.50 . . . ? C311 C317 H31C 109.50 . . . ? H31A C317 H31C 109.50 . . . ? H31B C317 H31C 109.50 . . . ? C416 C411 C412 117.4(8) . . . ? C416 C411 C417 122.8(8) . . . ? C412 C411 C417 119.8(8) . . . ? C413 C412 C411 121.9(8) . . . ? C413 C412 H412 119.00 . . . ? C411 C412 H412 119.00 . . . ? C412 C413 C414 118.6(8) . . . ? C412 C413 H413 120.70 . . . ? C414 C413 H413 120.70 . . . ? C413 C414 C415 121.7(8) . . . ? C413 C414 H414 119.20 . . . ? C415 C414 H414 119.20 . . . ? C416 C415 C414 118.7(9) . . . ? C416 C415 H415 120.70 . . . ? C414 C415 H415 120.70 . . . ? C415 C416 C411 121.7(8) . . . ? C415 C416 H416 119.10 . . . ? C411 C416 H416 119.10 . . . ? C411 C417 H41A 109.50 . . . ? C411 C417 H41B 109.50 . . . ? H41A C417 H41B 109.50 . . . ? C411 C417 H41C 109.50 . . . ? H41A C417 H41C 109.50 . . . ? H41B C417 H41C 109.50 . . . ? C515 O511 C512 104.9(11) . . . ? C513 C512 O511 110.9(11) . . . ? C513 C512 H51A 109.50 . . . ? O511 C512 H51A 109.50 . . . ? C513 C512 H51B 109.50 . . . ? O511 C512 H51B 109.50 . . . ? H51A C512 H51B 108.00 . . . ? C514 C513 C512 95.6(11) . . . ? C514 C513 H51C 112.60 . . . ? C512 C513 H51C 112.60 . . . ? C514 C513 H51D 112.60 . . . ? C512 C513 H51D 112.60 . . . ? H51C C513 H51D 110.10 . . . ? C515 C514 C513 123.2(13) . . . ? C515 C514 H51E 106.50 . . . ? C513 C514 H51E 106.50 . . . ? C515 C514 H51F 106.50 . . . ? C513 C514 H51F 106.50 . . . ? H51E C514 H51F 106.50 . . . ? C514 C515 O511 104.0(13) . . . ? C514 C515 H51G 111.00 . . . ? O511 C515 H51G 111.00 . . . ? C514 C515 H51H 111.00 . . . ? O511 C515 H51H 111.00 . . . ? H51G C515 H51H 109.00 . . . ? C615 O611 C612 116.9(10) . . . ? C613 C612 O611 96.5(11) . . . ? C613 C612 H61A 112.50 . . . ? O611 C612 H61A 112.50 . . . ? C613 C612 H61B 112.50 . . . ? O611 C612 H61B 112.50 . . . ? H61A C612 H61B 110.00 . . . ? C614 C613 C612 111.8(9) . . . ? C614 C613 H61C 109.30 . . . ? C612 C613 H61C 109.30 . . . ? C614 C613 H61D 109.30 . . . ? C612 C613 H61D 109.30 . . . ? H61C C613 H61D 107.90 . . . ? C615 C614 C613 108.2(8) . . . ? C615 C614 H61E 110.10 . . . ? C613 C614 H61E 110.10 . . . ? C615 C614 H61F 110.10 . . . ? C613 C614 H61F 110.10 . . . ? H61E C614 H61F 108.40 . . . ? O611 C615 C614 106.5(10) . . . ? O611 C615 H61G 110.40 . . . ? C614 C615 H61G 110.40 . . . ? O611 C615 H61H 110.40 . . . ? C614 C615 H61H 110.40 . . . ? H61G C615 H61H 108.60 . . . ? 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 N5 U1 N3 C8 -80.3(5) . . . . ? N4 U1 N3 C8 75.5(5) . . . . ? N2 U1 N3 C8 -1.9(4) . . . . ? N1 U1 N3 C8 -2.7(5) . . . . ? C26 U1 N3 C8 -168.4(5) . . . . ? C25 U1 N3 C8 152.2(5) . . . . ? C23 U1 N3 C8 179.4(5) . . . . ? C24 U1 N3 C8 153.1(5) . . . . ? C22 U1 N3 C8 -158.3(5) . . . . ? N5 U1 N3 C10 100.6(5) . . . . ? N4 U1 N3 C10 -103.5(5) . . . . ? N2 U1 N3 C10 179.0(5) . . . . ? N1 U1 N3 C10 178.3(4) . . . . ? C26 U1 N3 C10 12.5(6) . . . . ? C25 U1 N3 C10 -26.9(6) . . . . ? C23 U1 N3 C10 0.4(5) . . . . ? C24 U1 N3 C10 -26.0(5) . . . . ? C22 U1 N3 C10 22.6(5) . . . . ? N5 U1 N2 C3 -90.1(5) . . . . ? N4 U1 N2 C3 87.7(5) . . . . ? N3 U1 N2 C3 178.2(5) . . . . ? N1 U1 N2 C3 -2.5(4) . . . . ? C26 U1 N2 C3 -25.8(8) . . . . ? C25 U1 N2 C3 47.0(7) . . . . ? C23 U1 N2 C3 -178.6(5) . . . . ? C24 U1 N2 C3 114.0(5) . . . . ? C22 U1 N2 C3 -104.6(6) . . . . ? N5 U1 N2 C7 92.5(5) . . . . ? N4 U1 N2 C7 -89.7(5) . . . . ? N3 U1 N2 C7 0.8(4) . . . . ? N1 U1 N2 C7 -179.9(5) . . . . ? C26 U1 N2 C7 156.8(5) . . . . ? C25 U1 N2 C7 -130.4(5) . . . . ? C23 U1 N2 C7 4.0(7) . . . . ? C24 U1 N2 C7 -63.4(7) . . . . ? C22 U1 N2 C7 78.0(7) . . . . ? N5 U1 N1 C2 82.6(5) . . . . ? N4 U1 N1 C2 -75.3(5) . . . . ? N2 U1 N1 C2 2.4(5) . . . . ? N3 U1 N1 C2 3.1(6) . . . . ? C26 U1 N1 C2 173.4(5) . . . . ? C25 U1 N1 C2 -157.9(5) . . . . ? C23 U1 N1 C2 179.7(5) . . . . ? C24 U1 N1 C2 -147.4(5) . . . . ? C22 U1 N1 C2 156.7(5) . . . . ? N5 U1 N1 C16 -97.9(5) . . . . ? N4 U1 N1 C16 104.3(5) . . . . ? N2 U1 N1 C16 -178.1(5) . . . . ? N3 U1 N1 C16 -177.3(4) . . . . ? C26 U1 N1 C16 -7.1(5) . . . . ? C25 U1 N1 C16 21.6(5) . . . . ? C23 U1 N1 C16 -0.7(6) . . . . ? C24 U1 N1 C16 32.2(5) . . . . ? C22 U1 N1 C16 -23.8(5) . . . . ? N290 U2 N21 C8B -78.7(5) . . . . ? N280 U2 N21 C8B 78.1(5) . . . . ? N23 U2 N21 C8B -0.1(4) . . . . ? N25 U2 N21 C8B 1.5(5) . . . . ? C23B U2 N21 C8B -169.4(5) . . . . ? C24B U2 N21 C8B 161.5(5) . . . . ? C26B U2 N21 C8B -175.1(4) . . . . ? C22B U2 N21 C8B -152.8(5) . . . . ? C25B U2 N21 C8B 151.4(4) . . . . ? N290 U2 N21 C10B 102.8(5) . . . . ? N280 U2 N21 C10B -100.4(5) . . . . ? N23 U2 N21 C10B -178.6(5) . . . . ? N25 U2 N21 C10B -177.0(4) . . . . ? C23B U2 N21 C10B 12.1(5) . . . . ? C24B U2 N21 C10B -17.0(5) . . . . ? C26B U2 N21 C10B 6.4(6) . . . . ? C22B U2 N21 C10B 28.7(5) . . . . ? C25B U2 N21 C10B -27.1(5) . . . . ? N290 U2 N23 C7B 89.2(5) . . . . ? N280 U2 N23 C7B -89.6(5) . . . . ? N25 U2 N23 C7B -178.7(5) . . . . ? N21 U2 N23 C7B -0.1(4) . . . . ? C23B U2 N23 C7B 26.6(8) . . . . ? C24B U2 N23 C7B -46.6(7) . . . . ? C26B U2 N23 C7B 172.7(5) . . . . ? C22B U2 N23 C7B 100.5(6) . . . . ? C25B U2 N23 C7B -116.2(5) . . . . ? N290 U2 N23 C3B -92.8(5) . . . . ? N280 U2 N23 C3B 88.4(5) . . . . ? N25 U2 N23 C3B -0.7(5) . . . . ? N21 U2 N23 C3B 177.9(5) . . . . ? C23B U2 N23 C3B -155.5(5) . . . . ? C24B U2 N23 C3B 131.3(5) . . . . ? C26B U2 N23 C3B -9.3(8) . . . . ? C22B U2 N23 C3B -81.6(7) . . . . ? C25B U2 N23 C3B 61.7(7) . . . . ? N290 U2 N25 C2B 79.3(5) . . . . ? N280 U2 N25 C2B -76.4(5) . . . . ? N23 U2 N25 C2B 1.9(5) . . . . ? N21 U2 N25 C2B 0.4(6) . . . . ? C23B U2 N25 C2B 166.7(5) . . . . ? C24B U2 N25 C2B -152.9(5) . . . . ? C26B U2 N25 C2B 178.3(5) . . . . ? C22B U2 N25 C2B 156.4(5) . . . . ? C25B U2 N25 C2B -154.8(5) . . . . ? N290 U2 N25 C16B -101.7(5) . . . . ? N280 U2 N25 C16B 102.7(5) . . . . ? N23 U2 N25 C16B -179.1(5) . . . . ? N21 U2 N25 C16B 179.4(4) . . . . ? C23B U2 N25 C16B -14.2(6) . . . . ? C24B U2 N25 C16B 26.2(6) . . . . ? C26B U2 N25 C16B -2.7(5) . . . . ? C22B U2 N25 C16B -24.5(5) . . . . ? C25B U2 N25 C16B 24.2(5) . . . . ? N5 U1 N4 C27 -10(3) . . . . ? N2 U1 N4 C27 -15(2) . . . . ? N3 U1 N4 C27 -80(2) . . . . ? N1 U1 N4 C27 49(2) . . . . ? C26 U1 N4 C27 142(2) . . . . ? C25 U1 N4 C27 148(2) . . . . ? C23 U1 N4 C27 -169(2) . . . . ? C24 U1 N4 C27 177(2) . . . . ? C22 U1 N4 C27 171(2) . . . . ? N4 U1 N5 C33 -10(3) . . . . ? N2 U1 N5 C33 -5(3) . . . . ? N3 U1 N5 C33 60(3) . . . . ? N1 U1 N5 C33 -69(3) . . . . ? C26 U1 N5 C33 -164(3) . . . . ? C25 U1 N5 C33 -164(3) . . . . ? C23 U1 N5 C33 149(3) . . . . ? C24 U1 N5 C33 162(3) . . . . ? C22 U1 N5 C33 170(3) . . . . ? N290 U2 N280 C27B 24(2) . . . . ? N23 U2 N280 C27B 27(2) . . . . ? N25 U2 N280 C27B 91(2) . . . . ? N21 U2 N280 C27B -37(2) . . . . ? C23B U2 N280 C27B -129(2) . . . . ? C24B U2 N280 C27B -136(2) . . . . ? C26B U2 N280 C27B -179(100) . . . . ? C22B U2 N280 C27B -158(2) . . . . ? C25B U2 N280 C27B -164(2) . . . . ? N280 U2 N290 C33B -2(3) . . . . ? N23 U2 N290 C33B -5(3) . . . . ? N25 U2 N290 C33B -69(3) . . . . ? N21 U2 N290 C33B 59(3) . . . . ? C23B U2 N290 C33B 154(3) . . . . ? C24B U2 N290 C33B 155(3) . . . . ? C26B U2 N290 C33B -160(3) . . . . ? C22B U2 N290 C33B 180(100) . . . . ? C25B U2 N290 C33B -172(3) . . . . ? C10 N3 C8 C7 -178.0(6) . . . . ? U1 N3 C8 C7 2.9(8) . . . . ? C10 N3 C8 C9 1.9(9) . . . . ? U1 N3 C8 C9 -177.2(5) . . . . ? C16 N1 C2 C3 178.2(6) . . . . ? U1 N1 C2 C3 -2.2(8) . . . . ? C16 N1 C2 C1 -0.4(10) . . . . ? U1 N1 C2 C1 179.2(5) . . . . ? C10B N21 C8B C7B 178.8(5) . . . . ? U2 N21 C8B C7B 0.2(7) . . . . ? C10B N21 C8B C9B -0.5(9) . . . . ? U2 N21 C8B C9B -179.1(5) . . . . ? C16B N25 C2B C3B 178.0(6) . . . . ? U2 N25 C2B C3B -2.9(9) . . . . ? C16B N25 C2B C1B -3.5(10) . . . . ? U2 N25 C2B C1B 175.5(6) . . . . ? C8 N3 C10 C11 -85.1(8) . . . . ? U1 N3 C10 C11 93.9(7) . . . . ? C8 N3 C10 C15 93.0(7) . . . . ? U1 N3 C10 C15 -87.9(7) . . . . ? C15 C10 C11 C12 -0.8(11) . . . . ? N3 C10 C11 C12 177.3(6) . . . . ? C15 C10 C11 C11A -176.6(7) . . . . ? N3 C10 C11 C11A 1.5(11) . . . . ? C10 C11 C12 C13 1.0(12) . . . . ? C11A C11 C12 C13 176.8(8) . . . . ? C11 C12 C13 C14 -1.0(13) . . . . ? C11 C12 C13 C13A -179.7(8) . . . . ? C12 C13 C14 C15 0.8(13) . . . . ? C13A C13 C14 C15 179.5(8) . . . . ? C13 C14 C15 C10 -0.6(11) . . . . ? C13 C14 C15 C15A 179.1(8) . . . . ? C11 C10 C15 C14 0.6(10) . . . . ? N3 C10 C15 C14 -177.5(6) . . . . ? C11 C10 C15 C15A -179.1(7) . . . . ? N3 C10 C15 C15A 2.7(10) . . . . ? C3 N2 C7 C6 1.0(9) . . . . ? U1 N2 C7 C6 178.5(5) . . . . ? C3 N2 C7 C8 -177.2(5) . . . . ? U1 N2 C7 C8 0.3(7) . . . . ? N3 C8 C7 N2 -2.1(9) . . . . ? C9 C8 C7 N2 178.0(6) . . . . ? N3 C8 C7 C6 179.6(6) . . . . ? C9 C8 C7 C6 -0.3(9) . . . . ? N2 C7 C6 C5 -0.5(10) . . . . ? C8 C7 C6 C5 177.7(6) . . . . ? C7 C6 C5 C4 -1.0(10) . . . . ? C6 C5 C4 C3 1.9(10) . . . . ? C7 N2 C3 C4 -0.1(9) . . . . ? U1 N2 C3 C4 -177.5(5) . . . . ? C7 N2 C3 C2 179.9(6) . . . . ? U1 N2 C3 C2 2.5(7) . . . . ? C5 C4 C3 N2 -1.4(10) . . . . ? C5 C4 C3 C2 178.6(6) . . . . ? N1 C2 C3 N2 -0.1(9) . . . . ? C1 C2 C3 N2 178.6(6) . . . . ? N1 C2 C3 C4 179.9(6) . . . . ? C1 C2 C3 C4 -1.4(10) . . . . ? C2 N1 C16 C17 -90.0(8) . . . . ? U1 N1 C16 C17 90.5(7) . . . . ? C2 N1 C16 C21 89.0(8) . . . . ? U1 N1 C16 C21 -90.5(6) . . . . ? C21 C16 C17 C18 1.8(10) . . . . ? N1 C16 C17 C18 -179.2(6) . . . . ? C21 C16 C17 C17A -175.8(7) . . . . ? N1 C16 C17 C17A 3.2(10) . . . . ? C16 C17 C18 C19 -1.9(10) . . . . ? C17A C17 C18 C19 175.8(7) . . . . ? C17 C18 C19 C20 1.2(10) . . . . ? C17 C18 C19 C19A -176.0(6) . . . . ? C18 C19 C20 C21 -0.4(10) . . . . ? C19A C19 C20 C21 176.8(6) . . . . ? C19 C20 C21 C16 0.4(10) . . . . ? C19 C20 C21 C21A -175.1(7) . . . . ? C17 C16 C21 C20 -1.2(10) . . . . ? N1 C16 C21 C20 179.8(6) . . . . ? C17 C16 C21 C21A 174.4(7) . . . . ? N1 C16 C21 C21A -4.7(10) . . . . ? N5 U1 C22 C26 112.0(4) . . . . ? N4 U1 C22 C26 -68.4(5) . . . . ? N2 U1 C22 C26 126.4(5) . . . . ? N3 U1 C22 C26 -165.5(4) . . . . ? N1 U1 C22 C26 36.4(5) . . . . ? C25 U1 C22 C26 -37.1(4) . . . . ? C23 U1 C22 C26 -113.5(6) . . . . ? C24 U1 C22 C26 -76.5(5) . . . . ? N5 U1 C22 C23 -134.5(5) . . . . ? N4 U1 C22 C23 45.1(5) . . . . ? N2 U1 C22 C23 -120.1(5) . . . . ? N3 U1 C22 C23 -52.1(5) . . . . ? N1 U1 C22 C23 149.9(4) . . . . ? C26 U1 C22 C23 113.5(6) . . . . ? C25 U1 C22 C23 76.4(5) . . . . ? C24 U1 C22 C23 36.9(4) . . . . ? N5 U1 C22 C22A -11.2(6) . . . . ? N4 U1 C22 C22A 168.4(6) . . . . ? N2 U1 C22 C22A 3.2(9) . . . . ? N3 U1 C22 C22A 71.3(6) . . . . ? N1 U1 C22 C22A -86.8(6) . . . . ? C26 U1 C22 C22A -123.2(8) . . . . ? C25 U1 C22 C22A -160.3(7) . . . . ? C23 U1 C22 C22A 123.3(8) . . . . ? C24 U1 C22 C22A 160.3(7) . . . . ? C23 C22 C26 C25 1.7(8) . . . . ? C22A C22 C26 C25 -171.5(7) . . . . ? U1 C22 C26 C25 70.4(5) . . . . ? C23 C22 C26 C26A 174.4(6) . . . . ? C22A C22 C26 C26A 1.2(11) . . . . ? U1 C22 C26 C26A -116.9(7) . . . . ? C23 C22 C26 U1 -68.7(5) . . . . ? C22A C22 C26 U1 118.1(7) . . . . ? N5 U1 C26 C25 -178.8(4) . . . . ? N4 U1 C26 C25 12.9(5) . . . . ? N2 U1 C26 C25 119.4(5) . . . . ? N3 U1 C26 C25 -92.8(5) . . . . ? N1 U1 C26 C25 98.5(4) . . . . ? C23 U1 C26 C25 -76.2(4) . . . . ? C24 U1 C26 C25 -36.9(4) . . . . ? C22 U1 C26 C25 -112.9(6) . . . . ? N5 U1 C26 C22 -66.0(4) . . . . ? N4 U1 C26 C22 125.8(4) . . . . ? N2 U1 C26 C22 -127.7(5) . . . . ? N3 U1 C26 C22 20.1(6) . . . . ? N1 U1 C26 C22 -148.6(4) . . . . ? C25 U1 C26 C22 112.9(6) . . . . ? C23 U1 C26 C22 36.7(4) . . . . ? C24 U1 C26 C22 76.0(4) . . . . ? N5 U1 C26 C26A 57.2(7) . . . . ? N4 U1 C26 C26A -111.0(7) . . . . ? N2 U1 C26 C26A -4.6(10) . . . . ? N3 U1 C26 C26A 143.3(6) . . . . ? N1 U1 C26 C26A -25.5(7) . . . . ? C25 U1 C26 C26A -124.0(9) . . . . ? C23 U1 C26 C26A 159.8(8) . . . . ? C24 U1 C26 C26A -160.9(8) . . . . ? C22 U1 C26 C26A 123.1(9) . . . . ? C22 C26 C25 C24 -1.0(8) . . . . ? C26A C26 C25 C24 -173.6(6) . . . . ? U1 C26 C25 C24 69.9(5) . . . . ? C22 C26 C25 C25A 176.6(7) . . . . ? C26A C26 C25 C25A 4.0(11) . . . . ? U1 C26 C25 C25A -112.5(7) . . . . ? C22 C26 C25 U1 -70.9(5) . . . . ? C26A C26 C25 U1 116.4(7) . . . . ? N5 U1 C25 C26 1.3(5) . . . . ? N4 U1 C25 C26 -167.9(4) . . . . ? N2 U1 C25 C26 -128.3(5) . . . . ? N3 U1 C25 C26 115.0(4) . . . . ? N1 U1 C25 C26 -84.9(4) . . . . ? C23 U1 C25 C26 76.5(4) . . . . ? C24 U1 C25 C26 113.2(6) . . . . ? C22 U1 C25 C26 37.1(4) . . . . ? N5 U1 C25 C24 -111.9(4) . . . . ? N4 U1 C25 C24 78.9(4) . . . . ? N2 U1 C25 C24 118.5(5) . . . . ? N3 U1 C25 C24 1.9(5) . . . . ? N1 U1 C25 C24 161.9(4) . . . . ? C26 U1 C25 C24 -113.2(6) . . . . ? C23 U1 C25 C24 -36.7(4) . . . . ? C22 U1 C25 C24 -76.0(4) . . . . ? N5 U1 C25 C25A 125.2(5) . . . . ? N4 U1 C25 C25A -44.1(6) . . . . ? N2 U1 C25 C25A -4.4(8) . . . . ? N3 U1 C25 C25A -121.1(5) . . . . ? N1 U1 C25 C25A 39.0(6) . . . . ? C26 U1 C25 C25A 123.9(8) . . . . ? C23 U1 C25 C25A -159.6(7) . . . . ? C24 U1 C25 C25A -123.0(7) . . . . ? C22 U1 C25 C25A 161.0(7) . . . . ? C26 C25 C24 C23 -0.1(7) . . . . ? C25A C25 C24 C23 -177.8(6) . . . . ? U1 C25 C24 C23 69.0(5) . . . . ? C26 C25 C24 C24A 175.5(6) . . . . ? C25A C25 C24 C24A -2.2(11) . . . . ? U1 C25 C24 C24A -115.4(6) . . . . ? C26 C25 C24 U1 -69.1(5) . . . . ? C25A C25 C24 U1 113.2(7) . . . . ? N5 U1 C24 C23 -26.5(5) . . . . ? N4 U1 C24 C23 149.7(4) . . . . ? N2 U1 C24 C23 123.7(5) . . . . ? N3 U1 C24 C23 67.9(4) . . . . ? N1 U1 C24 C23 -135.7(4) . . . . ? C26 U1 C24 C23 -76.6(4) . . . . ? C25 U1 C24 C23 -113.6(6) . . . . ? C22 U1 C24 C23 -37.0(4) . . . . ? N5 U1 C24 C25 87.1(5) . . . . ? N4 U1 C24 C25 -96.7(4) . . . . ? N2 U1 C24 C25 -122.7(5) . . . . ? N3 U1 C24 C25 -178.6(4) . . . . ? N1 U1 C24 C25 -22.1(5) . . . . ? C26 U1 C24 C25 37.0(4) . . . . ? C23 U1 C24 C25 113.6(6) . . . . ? C22 U1 C24 C25 76.6(4) . . . . ? N5 U1 C24 C24A -150.5(5) . . . . ? N4 U1 C24 C24A 25.7(6) . . . . ? N2 U1 C24 C24A -0.3(8) . . . . ? N3 U1 C24 C24A -56.2(6) . . . . ? N1 U1 C24 C24A 100.3(6) . . . . ? C26 U1 C24 C24A 159.4(7) . . . . ? C25 U1 C24 C24A 122.4(8) . . . . ? C23 U1 C24 C24A -124.0(7) . . . . ? C22 U1 C24 C24A -161.0(7) . . . . ? C25 C24 C23 C22 1.2(7) . . . . ? C24A C24 C23 C22 -174.4(6) . . . . ? U1 C24 C23 C22 69.7(5) . . . . ? C25 C24 C23 C23A 166.5(6) . . . . ? C24A C24 C23 C23A -9.1(11) . . . . ? U1 C24 C23 C23A -125.0(7) . . . . ? C25 C24 C23 U1 -68.6(5) . . . . ? C24A C24 C23 U1 115.9(6) . . . . ? C26 C22 C23 C24 -1.8(8) . . . . ? C22A C22 C23 C24 171.5(7) . . . . ? U1 C22 C23 C24 -69.7(5) . . . . ? C26 C22 C23 C23A -167.1(6) . . . . ? C22A C22 C23 C23A 6.1(11) . . . . ? U1 C22 C23 C23A 125.0(7) . . . . ? C26 C22 C23 U1 67.9(5) . . . . ? C22A C22 C23 U1 -118.9(7) . . . . ? N5 U1 C23 C24 158.6(4) . . . . ? N4 U1 C23 C24 -30.7(4) . . . . ? N2 U1 C23 C24 -118.0(5) . . . . ? N3 U1 C23 C24 -115.1(4) . . . . ? N1 U1 C23 C24 67.6(5) . . . . ? C26 U1 C23 C24 76.2(4) . . . . ? C25 U1 C23 C24 36.8(4) . . . . ? C22 U1 C23 C24 113.1(6) . . . . ? N5 U1 C23 C22 45.5(5) . . . . ? N4 U1 C23 C22 -143.8(4) . . . . ? N2 U1 C23 C22 128.9(5) . . . . ? N3 U1 C23 C22 131.8(5) . . . . ? N1 U1 C23 C22 -45.5(6) . . . . ? C26 U1 C23 C22 -36.9(4) . . . . ? C25 U1 C23 C22 -76.3(5) . . . . ? C24 U1 C23 C22 -113.1(6) . . . . ? N5 U1 C23 C23A -77.8(7) . . . . ? N4 U1 C23 C23A 92.9(7) . . . . ? N2 U1 C23 C23A 5.6(9) . . . . ? N3 U1 C23 C23A 8.5(6) . . . . ? N1 U1 C23 C23A -168.8(5) . . . . ? C26 U1 C23 C23A -160.2(8) . . . . ? C25 U1 C23 C23A 160.4(8) . . . . ? C24 U1 C23 C23A 123.6(8) . . . . ? C22 U1 C23 C23A -123.3(9) . . . . ? U1 N4 C27 C28 -140(2) . . . . ? U1 N4 C27 C32 36(3) . . . . ? N4 C27 C32 C31 -177.2(6) . . . . ? C28 C27 C32 C31 -1.2(10) . . . . ? C27 C32 C31 C30 0.9(11) . . . . ? C32 C31 C30 C29 0.1(12) . . . . ? C31 C30 C29 C28 -0.8(12) . . . . ? N4 C27 C28 C29 176.4(7) . . . . ? C32 C27 C28 C29 0.5(11) . . . . ? C30 C29 C28 C27 0.5(12) . . . . ? U1 N5 C33 C34 -18(3) . . . . ? U1 N5 C33 C38 161(2) . . . . ? N5 C33 C38 C37 -179.2(6) . . . . ? C34 C33 C38 C37 -0.2(10) . . . . ? C33 C38 C37 C36 -0.9(11) . . . . ? C38 C37 C36 C35 1.8(11) . . . . ? C37 C36 C35 C34 -1.8(11) . . . . ? C36 C35 C34 C33 0.7(12) . . . . ? N5 C33 C34 C35 179.2(7) . . . . ? C38 C33 C34 C35 0.3(10) . . . . ? C8B N21 C10B C15B 89.9(7) . . . . ? U2 N21 C10B C15B -91.6(6) . . . . ? C8B N21 C10B C11B -89.7(7) . . . . ? U2 N21 C10B C11B 88.9(6) . . . . ? C15B C10B C11B C12B 1.5(10) . . . . ? N21 C10B C11B C12B -178.9(6) . . . . ? C15B C10B C11B C11C -176.6(6) . . . . ? N21 C10B C11B C11C 3.0(10) . . . . ? C10B C11B C12B C13B -2.0(11) . . . . ? C11C C11B C12B C13B 176.1(7) . . . . ? C11B C12B C13B C14B 1.9(11) . . . . ? C11B C12B C13B C13C -177.7(7) . . . . ? C12B C13B C14B C15B -1.3(10) . . . . ? C13C C13B C14B C15B 178.3(6) . . . . ? C11B C10B C15B C14B -1.0(10) . . . . ? N21 C10B C15B C14B 179.4(6) . . . . ? C11B C10B C15B C15C 177.8(6) . . . . ? N21 C10B C15B C15C -1.8(9) . . . . ? C13B C14B C15B C10B 0.9(10) . . . . ? C13B C14B C15B C15C -177.9(6) . . . . ? C3B N23 C7B C6B 1.0(9) . . . . ? U2 N23 C7B C6B 179.0(5) . . . . ? C3B N23 C7B C8B -177.8(6) . . . . ? U2 N23 C7B C8B 0.2(7) . . . . ? N21 C8B C7B N23 -0.3(9) . . . . ? C9B C8B C7B N23 179.1(6) . . . . ? N21 C8B C7B C6B -179.1(6) . . . . ? C9B C8B C7B C6B 0.2(9) . . . . ? N23 C7B C6B C5B 0.7(10) . . . . ? C8B C7B C6B C5B 179.5(6) . . . . ? C7B C6B C5B C4B -1.4(10) . . . . ? C6B C5B C4B C3B 0.4(11) . . . . ? C7B N23 C3B C4B -2.0(10) . . . . ? U2 N23 C3B C4B 179.9(5) . . . . ? C7B N23 C3B C2B 177.8(6) . . . . ? U2 N23 C3B C2B -0.3(8) . . . . ? C5B C4B C3B N23 1.4(11) . . . . ? C5B C4B C3B C2B -178.4(7) . . . . ? N25 C2B C3B N23 2.1(10) . . . . ? C1B C2B C3B N23 -176.4(6) . . . . ? N25 C2B C3B C4B -178.1(7) . . . . ? C1B C2B C3B C4B 3.4(10) . . . . ? C2B N25 C16B C21B 86.9(8) . . . . ? U2 N25 C16B C21B -92.1(7) . . . . ? C2B N25 C16B C17B -89.9(8) . . . . ? U2 N25 C16B C17B 91.1(7) . . . . ? C21B C16B C17B C18B 1.9(10) . . . . ? N25 C16B C17B C18B 178.7(6) . . . . ? C21B C16B C17B C17C -178.2(7) . . . . ? N25 C16B C17B C17C -1.4(10) . . . . ? C16B C17B C18B C19B 0.4(11) . . . . ? C17C C17B C18B C19B -179.5(7) . . . . ? C17B C18B C19B C20B -1.7(11) . . . . ? C17B C18B C19B C19C 179.7(7) . . . . ? C18B C19B C20B C21B 0.7(12) . . . . ? C19C C19B C20B C21B 179.3(7) . . . . ? C17B C16B C21B C20B -2.9(11) . . . . ? N25 C16B C21B C20B -179.6(6) . . . . ? C17B C16B C21B C21C 176.9(7) . . . . ? N25 C16B C21B C21C 0.1(10) . . . . ? C19B C20B C21B C16B 1.5(11) . . . . ? C19B C20B C21B C21C -178.2(7) . . . . ? N290 U2 C23B C22B 64.9(4) . . . . ? N280 U2 C23B C22B -126.5(4) . . . . ? N23 U2 C23B C22B 124.8(5) . . . . ? N25 U2 C23B C22B -20.5(5) . . . . ? N21 U2 C23B C22B 148.5(4) . . . . ? C24B U2 C23B C22B -113.0(6) . . . . ? C26B U2 C23B C22B -36.3(4) . . . . ? C25B U2 C23B C22B -76.1(4) . . . . ? N290 U2 C23B C24B 177.9(4) . . . . ? N280 U2 C23B C24B -13.5(4) . . . . ? N23 U2 C23B C24B -122.1(5) . . . . ? N25 U2 C23B C24B 92.5(5) . . . . ? N21 U2 C23B C24B -98.5(4) . . . . ? C26B U2 C23B C24B 76.7(4) . . . . ? C22B U2 C23B C24B 113.0(6) . . . . ? C25B U2 C23B C24B 37.0(4) . . . . ? N290 U2 C23B C23C -59.8(6) . . . . ? N280 U2 C23B C23C 108.7(6) . . . . ? N23 U2 C23B C23C 0.1(9) . . . . ? N25 U2 C23B C23C -145.2(6) . . . . ? N21 U2 C23B C23C 23.8(6) . . . . ? C24B U2 C23B C23C 122.2(8) . . . . ? C26B U2 C23B C23C -161.1(8) . . . . ? C22B U2 C23B C23C -124.7(8) . . . . ? C25B U2 C23B C23C 159.2(8) . . . . ? C24B C23B C22B C26B -1.1(7) . . . . ? C23C C23B C22B C26B -173.2(6) . . . . ? U2 C23B C22B C26B 68.7(5) . . . . ? C24B C23B C22B C22C 172.7(6) . . . . ? C23C C23B C22B C22C 0.7(11) . . . . ? U2 C23B C22B C22C -117.5(7) . . . . ? C24B C23B C22B U2 -69.8(4) . . . . ? C23C C23B C22B U2 118.1(6) . . . . ? N290 U2 C22B C26B 132.9(5) . . . . ? N280 U2 C22B C26B -45.9(5) . . . . ? N23 U2 C22B C26B 121.8(5) . . . . ? N25 U2 C22B C26B 51.3(5) . . . . ? N21 U2 C22B C26B -150.5(4) . . . . ? C23B U2 C22B C26B -114.1(6) . . . . ? C24B U2 C22B C26B -76.7(4) . . . . ? C25B U2 C22B C26B -37.4(4) . . . . ? N290 U2 C22B C23B -112.9(4) . . . . ? N280 U2 C22B C23B 68.2(5) . . . . ? N23 U2 C22B C23B -124.0(5) . . . . ? N25 U2 C22B C23B 165.4(4) . . . . ? N21 U2 C22B C23B -36.4(5) . . . . ? C24B U2 C22B C23B 37.5(4) . . . . ? C26B U2 C22B C23B 114.1(6) . . . . ? C25B U2 C22B C23B 76.7(4) . . . . ? N290 U2 C22B C22C 10.4(6) . . . . ? N280 U2 C22B C22C -168.5(6) . . . . ? N23 U2 C22B C22C -0.8(9) . . . . ? N25 U2 C22B C22C -71.3(6) . . . . ? N21 U2 C22B C22C 86.9(6) . . . . ? C23B U2 C22B C22C 123.3(8) . . . . ? C24B U2 C22B C22C 160.7(7) . . . . ? C26B U2 C22B C22C -122.6(8) . . . . ? C25B U2 C22B C22C -160.0(7) . . . . ? C23B C22B C26B C25B 1.9(7) . . . . ? C22C C22B C26B C25B -172.0(6) . . . . ? U2 C22B C26B C25B 70.2(4) . . . . ? C23B C22B C26B C26C 167.4(6) . . . . ? C22C C22B C26B C26C -6.5(11) . . . . ? U2 C22B C26B C26C -124.3(7) . . . . ? C23B C22B C26B U2 -68.3(5) . . . . ? C22C C22B C26B U2 117.8(7) . . . . ? N290 U2 C26B C22B -46.8(5) . . . . ? N280 U2 C26B C22B 143.5(4) . . . . ? N23 U2 C26B C22B -125.3(5) . . . . ? N25 U2 C26B C22B -133.0(4) . . . . ? N21 U2 C26B C22B 44.3(6) . . . . ? C23B U2 C26B C22B 36.5(4) . . . . ? C24B U2 C26B C22B 76.4(4) . . . . ? C25B U2 C26B C22B 112.8(6) . . . . ? N290 U2 C26B C25B -159.6(4) . . . . ? N280 U2 C26B C25B 30.7(4) . . . . ? N23 U2 C26B C25B 121.9(5) . . . . ? N25 U2 C26B C25B 114.2(4) . . . . ? N21 U2 C26B C25B -68.5(5) . . . . ? C23B U2 C26B C25B -76.3(4) . . . . ? C24B U2 C26B C25B -36.4(3) . . . . ? C22B U2 C26B C25B -112.8(6) . . . . ? N290 U2 C26B C26C 76.7(6) . . . . ? N280 U2 C26B C26C -93.0(6) . . . . ? N23 U2 C26B C26C -1.9(9) . . . . ? N25 U2 C26B C26C -9.5(6) . . . . ? N21 U2 C26B C26C 167.7(5) . . . . ? C23B U2 C26B C26C 159.9(7) . . . . ? C24B U2 C26B C26C -160.1(7) . . . . ? C22B U2 C26B C26C 123.4(8) . . . . ? C25B U2 C26B C26C -123.8(8) . . . . ? C22B C26B C25B C24B -1.9(7) . . . . ? C26C C26B C25B C24B -167.4(6) . . . . ? U2 C26B C25B C24B 68.2(4) . . . . ? C22B C26B C25B C25C 173.5(6) . . . . ? C26C C26B C25B C25C 8.1(11) . . . . ? U2 C26B C25B C25C -116.4(6) . . . . ? C22B C26B C25B U2 -70.1(5) . . . . ? C26C C26B C25B U2 124.4(7) . . . . ? N290 U2 C25B C24B -88.7(4) . . . . ? N280 U2 C25B C24B 96.1(4) . . . . ? N23 U2 C25B C24B 122.4(5) . . . . ? N25 U2 C25B C24B 176.9(4) . . . . ? N21 U2 C25B C24B 21.3(5) . . . . ? C23B U2 C25B C24B -37.7(4) . . . . ? C26B U2 C25B C24B -113.8(5) . . . . ? C22B U2 C25B C24B -77.0(4) . . . . ? N290 U2 C25B C26B 25.2(5) . . . . ? N280 U2 C25B C26B -150.0(4) . . . . ? N23 U2 C25B C26B -123.7(5) . . . . ? N25 U2 C25B C26B -69.2(4) . . . . ? N21 U2 C25B C26B 135.1(3) . . . . ? C23B U2 C25B C26B 76.1(4) . . . . ? C24B U2 C25B C26B 113.8(5) . . . . ? C22B U2 C25B C26B 36.8(4) . . . . ? N290 U2 C25B C25C 148.3(5) . . . . ? N280 U2 C25B C25C -26.9(5) . . . . ? N23 U2 C25B C25C -0.6(8) . . . . ? N25 U2 C25B C25C 53.9(6) . . . . ? N21 U2 C25B C25C -101.7(5) . . . . ? C23B U2 C25B C25C -160.8(7) . . . . ? C24B U2 C25B C25C -123.0(7) . . . . ? C26B U2 C25B C25C 123.1(7) . . . . ? C22B U2 C25B C25C 160.0(7) . . . . ? C26B C25B C24B C23B 1.2(7) . . . . ? C25C C25B C24B C23B -174.3(6) . . . . ? U2 C25B C24B C23B 69.4(4) . . . . ? C26B C25B C24B C24C 176.6(6) . . . . ? C25C C25B C24B C24C 1.1(10) . . . . ? U2 C25B C24B C24C -115.2(7) . . . . ? C26B C25B C24B U2 -68.2(4) . . . . ? C25C C25B C24B U2 116.3(6) . . . . ? C22B C23B C24B C25B -0.1(7) . . . . ? C23C C23B C24B C25B 172.2(6) . . . . ? U2 C23B C24B C25B -70.4(4) . . . . ? C22B C23B C24B C24C -175.3(6) . . . . ? C23C C23B C24B C24C -3.1(11) . . . . ? U2 C23B C24B C24C 114.3(7) . . . . ? C22B C23B C24B U2 70.3(5) . . . . ? C23C C23B C24B U2 -117.4(6) . . . . ? N290 U2 C24B C25B 110.1(4) . . . . ? N280 U2 C24B C25B -80.0(4) . . . . ? N23 U2 C24B C25B -121.7(5) . . . . ? N25 U2 C24B C25B -4.0(5) . . . . ? N21 U2 C24B C25B -162.6(4) . . . . ? C23B U2 C24B C25B 112.5(6) . . . . ? C26B U2 C24B C25B 36.8(4) . . . . ? C22B U2 C24B C25B 75.8(4) . . . . ? N290 U2 C24B C23B -2.4(5) . . . . ? N280 U2 C24B C23B 167.5(4) . . . . ? N23 U2 C24B C23B 125.8(5) . . . . ? N25 U2 C24B C23B -116.5(4) . . . . ? N21 U2 C24B C23B 85.0(4) . . . . ? C26B U2 C24B C23B -75.6(4) . . . . ? C22B U2 C24B C23B -36.7(4) . . . . ? C25B U2 C24B C23B -112.5(6) . . . . ? N290 U2 C24B C24C -126.7(5) . . . . ? N280 U2 C24B C24C 43.2(5) . . . . ? N23 U2 C24B C24C 1.5(8) . . . . ? N25 U2 C24B C24C 119.2(5) . . . . ? N21 U2 C24B C24C -39.4(5) . . . . ? C23B U2 C24B C24C -124.4(7) . . . . ? C26B U2 C24B C24C 160.0(6) . . . . ? C22B U2 C24B C24C -161.0(6) . . . . ? C25B U2 C24B C24C 123.2(7) . . . . ? U2 N280 C27B C32B 145.0(19) . . . . ? U2 N280 C27B C28B -32(3) . . . . ? N280 C27B C32B C31B -176.2(7) . . . . ? C28B C27B C32B C31B 1.4(10) . . . . ? C27B C32B C31B C30B 0.5(12) . . . . ? C32B C31B C30B C29B -2.5(12) . . . . ? C31B C30B C29B C28B 2.7(11) . . . . ? C30B C29B C28B C27B -0.9(12) . . . . ? N280 C27B C28B C29B 176.4(7) . . . . ? C32B C27B C28B C29B -1.1(10) . . . . ? U2 N290 C33B C34B -149(2) . . . . ? U2 N290 C33B C38B 32(3) . . . . ? N290 C33B C34B C35B -179.7(6) . . . . ? C38B C33B C34B C35B -0.7(10) . . . . ? C33B C34B C35B C36B 0.0(11) . . . . ? C34B C35B C36B C37B 0.0(11) . . . . ? C35B C36B C37B C38B 0.5(11) . . . . ? C36B C37B C38B C33B -1.2(11) . . . . ? N290 C33B C38B C37B -179.7(6) . . . . ? C34B C33B C38B C37B 1.2(10) . . . . ? C316 C311 C312 C313 -1.4(16) . . . . ? C317 C311 C312 C313 179.8(12) . . . . ? C311 C312 C313 C314 3.7(19) . . . . ? C312 C313 C314 C315 -6(3) . . . . ? C313 C314 C315 C316 6(3) . . . . ? C314 C315 C316 C311 -3(2) . . . . ? C312 C311 C316 C315 0.6(15) . . . . ? C317 C311 C316 C315 179.4(12) . . . . ? C416 C411 C412 C413 -2.1(14) . . . . ? C417 C411 C412 C413 180.0(9) . . . . ? C411 C412 C413 C414 1.1(14) . . . . ? C412 C413 C414 C415 1.1(13) . . . . ? C413 C414 C415 C416 -2.2(14) . . . . ? C414 C415 C416 C411 1.1(14) . . . . ? C412 C411 C416 C415 1.0(13) . . . . ? C417 C411 C416 C415 178.8(9) . . . . ? C515 O511 C512 C513 9.0(16) . . . . ? O511 C512 C513 C514 -2.9(13) . . . . ? C512 C513 C514 C515 -5.2(17) . . . . ? C513 C514 C515 O511 11(2) . . . . ? C512 O511 C515 C514 -11.0(17) . . . . ? C615 O611 C612 C613 3.4(11) . . . . ? O611 C612 C613 C614 -1.5(11) . . . . ? C612 C613 C614 C615 -0.6(12) . . . . ? C612 O611 C615 C614 -4.0(12) . . . . ? C613 C614 C615 O611 2.6(11) . . . . ? _iucr_refine_instruction_details ; TITL xl in P2(1)/n CELL 1.54178 18.661 22.0109 26.2485 90 90.895 90 ZERR 8 0.0007 0.0008 0.0007 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N U O UNIT 588 672 60 12 8 OMIT 0 3 2 OMIT 2 0 0 OMIT 0 4 0 OMIT 0 8 0 OMIT 2 8 0 OMIT 0 1 1 OMIT -1 2 1 OMIT 1 2 1 OMIT -2 0 2 OMIT 0 0 2 OMIT 8 0 2 OMIT 1 1 2 OMIT -4 4 2 OMIT 4 4 2 OMIT -2 8 2 OMIT 0 8 2 OMIT -5 2 3 OMIT -3 2 3 OMIT -1 2 3 OMIT 3 6 3 OMIT -2 0 4 OMIT 2 0 4 OMIT 4 0 4 OMIT 2 4 4 OMIT 3 2 5 OMIT 3 6 5 OMIT -4 0 6 OMIT -2 0 6 OMIT 4 0 6 OMIT 6 0 6 OMIT 0 4 6 OMIT 2 4 6 OMIT 4 4 6 OMIT 2 8 6 OMIT -1 2 7 OMIT -4 0 8 OMIT 1 1 0 OMIT 2 1 0 OMIT 0 26 0 OMIT 1 1 1 OMIT -2 1 2 OMIT -1 1 2 OMIT -1 4 2 OMIT 3 20 3 OMIT -20 7 10 OMIT -8 23 12 OMIT 6 15 24 L.S. 5 PLAN -20 SIZE 0.1 0.15 0.2 TEMP -123.15 BOND $H CONF FMAP 2 ACTA WGHT 0.103700 25.638613 FVAR 0.15575 U1 4 0.252218 0.001607 0.257020 11.00000 0.04145 0.04938 = 0.05720 0.00189 0.00176 0.00177 U2 4 -0.247310 -0.252172 0.243378 11.00000 0.04267 0.04641 = 0.05390 0.00302 0.00279 0.00144 N3 3 0.173747 0.057891 0.190546 11.00000 0.04441 0.06902 = 0.04953 0.00603 0.00300 0.00708 N2 3 0.278806 0.113747 0.245510 11.00000 0.04697 0.05361 = 0.05508 0.00408 0.00287 0.00389 N1 3 0.356191 0.046392 0.312776 11.00000 0.04625 0.05606 = 0.05392 0.00071 -0.00223 -0.00234 N21 3 -0.346224 -0.298161 0.184235 11.00000 0.04816 0.05347 = 0.05022 -0.00104 0.00021 -0.00065 N23 3 -0.275102 -0.364840 0.254701 11.00000 0.05062 0.05752 = 0.05314 0.00492 0.00249 0.00145 N25 3 -0.171820 -0.309649 0.311349 11.00000 0.05088 0.06307 = 0.05817 0.00471 -0.00338 -0.00217 N4 3 0.188162 0.042792 0.308702 11.00000 0.05550 0.06282 = 0.06097 0.00590 0.00642 0.00847 N5 3 0.327596 0.000208 0.204048 11.00000 0.05132 0.07022 = 0.05636 -0.00082 -0.00772 -0.00163 N280 3 -0.179822 -0.293602 0.194106 11.00000 0.05520 0.05526 = 0.06256 0.00246 0.00667 0.00854 N290 3 -0.325038 -0.251843 0.294661 11.00000 0.05203 0.06637 = 0.05782 -0.00583 -0.00332 -0.00159 C8 1 0.182721 0.115608 0.183531 11.00000 0.05698 0.06120 = 0.05687 0.01411 0.00070 0.01182 C2 1 0.371273 0.103532 0.310363 11.00000 0.04821 0.06218 = 0.05774 0.00084 -0.00121 -0.00136 C8B 1 -0.364122 -0.354728 0.186968 11.00000 0.05366 0.06107 = 0.04834 -0.00007 0.00536 -0.00215 C2B 1 -0.181693 -0.367018 0.318071 11.00000 0.06262 0.06876 = 0.06364 0.01110 -0.00439 0.00355 C10 1 0.118645 0.028371 0.160664 11.00000 0.04611 0.06367 = 0.07718 0.01175 -0.00389 0.00081 C11 1 0.048111 0.029441 0.178185 11.00000 0.05562 0.08772 = 0.07401 0.00878 0.00261 0.00142 C12 1 -0.004961 0.002577 0.147222 11.00000 0.04507 0.10771 = 0.09543 0.01208 -0.00844 -0.00449 AFIX 43 H113 2 -0.053314 0.003275 0.158005 11.00000 -1.20000 AFIX 0 C13 1 0.011207 -0.025053 0.101181 11.00000 0.06727 0.09576 = 0.08230 0.00342 -0.01750 -0.01032 C14 1 0.081993 -0.024546 0.086100 11.00000 0.06178 0.08768 = 0.07220 0.01175 -0.00651 -0.00579 AFIX 43 H115 2 0.093202 -0.042925 0.054461 11.00000 -1.20000 AFIX 0 C15 1 0.136865 0.000919 0.114139 11.00000 0.05798 0.06009 = 0.06663 0.00223 0.00039 -0.00029 C11A 1 0.029180 0.062414 0.227209 11.00000 0.05005 0.11961 = 0.08114 -0.00066 0.01302 0.00985 AFIX 137 H11A 2 0.028459 0.106326 0.221055 11.00000 -1.50000 H11B 2 0.065067 0.052982 0.253695 11.00000 -1.50000 H11C 2 -0.018164 0.049142 0.238408 11.00000 -1.50000 AFIX 0 C13A 1 -0.046874 -0.053316 0.068549 11.00000 0.07901 0.14349 = 0.10941 0.00148 -0.03181 -0.02011 AFIX 137 H11D 2 -0.044754 -0.036677 0.033975 11.00000 -1.50000 H11E 2 -0.093736 -0.044246 0.083076 11.00000 -1.50000 H11F 2 -0.039940 -0.097424 0.067355 11.00000 -1.50000 AFIX 0 C15A 1 0.212508 0.000219 0.097605 11.00000 0.06021 0.09490 = 0.07054 -0.00792 0.00649 -0.00218 AFIX 137 H11G 2 0.241786 -0.022319 0.122498 11.00000 -1.50000 H11H 2 0.230247 0.042008 0.095164 11.00000 -1.50000 H11I 2 0.215467 -0.019494 0.064227 11.00000 -1.50000 AFIX 0 C9 1 0.136976 0.152441 0.147177 11.00000 0.07224 0.07263 = 0.07294 0.01663 -0.00755 0.00759 AFIX 137 H12A 2 0.098530 0.126838 0.133108 11.00000 -1.50000 H12B 2 0.166597 0.167577 0.119408 11.00000 -1.50000 H12C 2 0.116053 0.186862 0.165374 11.00000 -1.50000 AFIX 0 C7 1 0.240257 0.147559 0.212078 11.00000 0.04757 0.05990 = 0.05857 0.00453 0.00742 0.00619 C6 1 0.252055 0.209006 0.205568 11.00000 0.06198 0.05766 = 0.06391 0.00893 -0.00163 0.01022 AFIX 43 H132 2 0.224122 0.231316 0.181474 11.00000 -1.20000 AFIX 0 C5 1 0.304603 0.237910 0.234205 11.00000 0.07302 0.05293 = 0.07069 0.00089 -0.00076 0.00508 AFIX 43 H133 2 0.314049 0.279997 0.229922 11.00000 -1.20000 AFIX 0 C4 1 0.343188 0.203443 0.269469 11.00000 0.06247 0.05907 = 0.06545 -0.00209 -0.00156 -0.00067 AFIX 43 H134 2 0.378735 0.222044 0.290555 11.00000 -1.20000 AFIX 0 C3 1 0.329643 0.142238 0.273688 11.00000 0.05877 0.05199 = 0.05639 0.00149 0.00561 0.00175 C1 1 0.429639 0.133253 0.341648 11.00000 0.07745 0.05797 = 0.08314 0.00393 -0.01655 -0.00359 AFIX 137 H14A 2 0.408616 0.163853 0.364046 11.00000 -1.50000 H14B 2 0.463895 0.152823 0.318971 11.00000 -1.50000 H14C 2 0.454447 0.102456 0.362319 11.00000 -1.50000 AFIX 0 C16 1 0.399084 0.010109 0.347632 11.00000 0.05501 0.05308 = 0.06670 -0.00206 -0.00291 -0.00346 C17 1 0.461749 -0.017848 0.331776 11.00000 0.05473 0.05907 = 0.07024 -0.00122 -0.00811 -0.00001 C18 1 0.499898 -0.052595 0.366819 11.00000 0.05588 0.05819 = 0.08184 -0.00549 -0.00884 0.00323 AFIX 43 H153 2 0.541959 -0.072765 0.355889 11.00000 -1.20000 AFIX 0 C19 1 0.479896 -0.059269 0.416458 11.00000 0.06160 0.05991 = 0.06682 0.00300 -0.01243 -0.00144 C20 1 0.417146 -0.030280 0.431879 11.00000 0.07282 0.06532 = 0.05663 -0.00036 -0.00437 -0.00302 AFIX 43 H155 2 0.402170 -0.034587 0.466116 11.00000 -1.20000 AFIX 0 C21 1 0.375967 0.004864 0.398118 11.00000 0.06381 0.05067 = 0.06383 0.00640 -0.00320 -0.00530 C17A 1 0.488900 -0.008701 0.278874 11.00000 0.06049 0.08978 = 0.06782 -0.00033 -0.00154 0.01309 AFIX 137 H15A 2 0.448434 -0.008748 0.254624 11.00000 -1.50000 H15B 2 0.521947 -0.041668 0.270417 11.00000 -1.50000 H15C 2 0.514069 0.030293 0.276998 11.00000 -1.50000 AFIX 0 C19A 1 0.525099 -0.094209 0.454657 11.00000 0.07844 0.08057 = 0.07943 0.00793 -0.01692 0.00848 AFIX 137 H15D 2 0.560619 -0.118580 0.436646 11.00000 -1.50000 H15E 2 0.494277 -0.121051 0.474496 11.00000 -1.50000 H15F 2 0.549727 -0.065663 0.477612 11.00000 -1.50000 AFIX 0 C21A 1 0.312121 0.039592 0.416457 11.00000 0.07794 0.09039 = 0.05955 0.00084 0.00845 0.01781 AFIX 137 H15G 2 0.292752 0.019489 0.446576 11.00000 -1.50000 H15H 2 0.275305 0.040854 0.389441 11.00000 -1.50000 H15I 2 0.326623 0.081106 0.425326 11.00000 -1.50000 AFIX 0 C22 1 0.253187 -0.124944 0.233260 11.00000 0.05927 0.05758 = 0.08694 -0.00515 0.00617 -0.00674 C26 1 0.280718 -0.120343 0.283505 11.00000 0.05916 0.05318 = 0.09465 0.00543 -0.01171 -0.00563 C25 1 0.224438 -0.103769 0.315547 11.00000 0.07067 0.05865 = 0.07023 0.00231 0.00228 0.00076 C24 1 0.161978 -0.096982 0.285218 11.00000 0.05157 0.05396 = 0.07683 0.00228 -0.00045 -0.00556 C23 1 0.179843 -0.109308 0.234299 11.00000 0.06187 0.05522 = 0.06866 0.00083 -0.00439 -0.01042 C22A 1 0.292293 -0.149355 0.187933 11.00000 0.07706 0.07942 = 0.10711 -0.02124 0.02829 -0.01424 AFIX 137 H17A 2 0.343389 -0.153337 0.196468 11.00000 -1.50000 H17B 2 0.286193 -0.121377 0.159147 11.00000 -1.50000 H17C 2 0.272765 -0.189251 0.178659 11.00000 -1.50000 AFIX 0 C26A 1 0.356934 -0.138609 0.300594 11.00000 0.06389 0.06402 = 0.14232 0.01483 -0.02249 0.00601 AFIX 137 H17D 2 0.360749 -0.183005 0.301380 11.00000 -1.50000 H17E 2 0.366971 -0.122296 0.334705 11.00000 -1.50000 H17F 2 0.391642 -0.122162 0.276587 11.00000 -1.50000 AFIX 0 C25A 1 0.228424 -0.096804 0.372856 11.00000 0.10727 0.08141 = 0.06791 0.01238 -0.01158 -0.00691 AFIX 137 H17G 2 0.199933 -0.128787 0.388802 11.00000 -1.50000 H17H 2 0.209487 -0.056947 0.382428 11.00000 -1.50000 H17I 2 0.278435 -0.100165 0.384465 11.00000 -1.50000 AFIX 0 C24A 1 0.087897 -0.083679 0.305045 11.00000 0.06577 0.07497 = 0.10265 0.00441 0.01308 -0.00519 AFIX 137 H17J 2 0.056208 -0.071827 0.276627 11.00000 -1.50000 H17K 2 0.090707 -0.050491 0.329884 11.00000 -1.50000 H17L 2 0.068802 -0.120106 0.321465 11.00000 -1.50000 AFIX 0 C23A 1 0.126897 -0.120053 0.191496 11.00000 0.07691 0.06950 = 0.08481 0.00997 -0.02318 -0.01502 AFIX 137 H17M 2 0.107546 -0.161313 0.194046 11.00000 -1.50000 H17N 2 0.150916 -0.115275 0.158802 11.00000 -1.50000 H17O 2 0.087714 -0.090577 0.193734 11.00000 -1.50000 AFIX 0 C27 1 0.152838 0.080233 0.342152 11.00000 0.05163 0.07274 = 0.05959 0.00171 0.00441 0.00715 C32 1 0.143233 0.141695 0.331974 11.00000 0.06278 0.07447 = 0.06527 0.00359 0.00747 0.01166 AFIX 43 H182 2 0.159643 0.157456 0.300547 11.00000 -1.20000 AFIX 0 C31 1 0.110515 0.181102 0.366004 11.00000 0.06855 0.09263 = 0.07582 -0.00746 0.00620 0.01954 AFIX 43 H183 2 0.104368 0.222701 0.357335 11.00000 -1.20000 AFIX 0 C30 1 0.087006 0.159823 0.412303 11.00000 0.06799 0.11271 = 0.06413 -0.00956 0.00234 0.02088 AFIX 43 H184 2 0.064574 0.186323 0.435757 11.00000 -1.20000 AFIX 0 C29 1 0.096755 0.099697 0.423635 11.00000 0.07055 0.12289 = 0.05584 0.00041 0.01310 0.00748 AFIX 43 H185 2 0.081395 0.084442 0.455511 11.00000 -1.20000 AFIX 0 C28 1 0.128982 0.060366 0.389007 11.00000 0.07408 0.08817 = 0.07621 0.00465 0.01369 0.00246 AFIX 43 H186 2 0.134691 0.018782 0.397870 11.00000 -1.20000 AFIX 0 C33 1 0.379188 0.010113 0.167424 11.00000 0.04365 0.07706 = 0.05242 -0.00159 0.00328 -0.00377 C38 1 0.429814 -0.035215 0.154258 11.00000 0.05839 0.06840 = 0.07544 -0.00321 0.00898 -0.00021 AFIX 43 H192 2 0.428213 -0.073730 0.170535 11.00000 -1.20000 AFIX 0 C37 1 0.481104 -0.024276 0.118344 11.00000 0.05921 0.07394 = 0.07953 -0.01314 0.00857 0.00045 AFIX 43 H193 2 0.514676 -0.055271 0.110665 11.00000 -1.20000 AFIX 0 C36 1 0.484973 0.030621 0.093207 11.00000 0.05448 0.09522 = 0.06836 -0.00504 0.01086 -0.01224 AFIX 43 H194 2 0.519730 0.037314 0.067748 11.00000 -1.20000 AFIX 0 C35 1 0.436697 0.075803 0.106127 11.00000 0.05908 0.08360 = 0.07963 0.00752 0.00748 -0.00202 AFIX 43 H195 2 0.439263 0.114357 0.089989 11.00000 -1.20000 AFIX 0 C34 1 0.385159 0.065459 0.142021 11.00000 0.05251 0.07303 = 0.07766 0.01288 0.00257 0.00068 AFIX 43 H196 2 0.352506 0.097132 0.149763 11.00000 -1.20000 AFIX 0 C10B 1 -0.383295 -0.262650 0.145606 11.00000 0.05432 0.05104 = 0.06423 -0.00390 -0.00209 -0.00383 C11B 1 -0.354819 -0.258817 0.096732 11.00000 0.06189 0.06587 = 0.05906 0.00228 -0.00152 -0.00592 C12B 1 -0.389767 -0.223965 0.060268 11.00000 0.08663 0.07007 = 0.05985 0.00564 -0.00815 -0.01486 AFIX 43 H213 2 -0.369510 -0.220338 0.027427 11.00000 -1.20000 AFIX 0 C13B 1 -0.453432 -0.194164 0.070157 11.00000 0.07635 0.06464 = 0.06504 0.00274 -0.01782 -0.00553 C14B 1 -0.480816 -0.198382 0.118174 11.00000 0.06090 0.06235 = 0.07285 0.00418 -0.01009 0.00045 AFIX 43 H215 2 -0.523914 -0.177443 0.125634 11.00000 -1.20000 AFIX 0 C15B 1 -0.446710 -0.233055 0.156977 11.00000 0.05425 0.06070 = 0.06409 0.00009 -0.00591 -0.00611 C11C 1 -0.287638 -0.293994 0.083386 11.00000 0.07344 0.08576 = 0.06299 -0.00006 0.00694 0.00109 AFIX 137 H21A 2 -0.297459 -0.337673 0.085180 11.00000 -1.50000 H21B 2 -0.249010 -0.283635 0.107574 11.00000 -1.50000 H21C 2 -0.273106 -0.283368 0.048793 11.00000 -1.50000 AFIX 0 C13C 1 -0.491804 -0.158205 0.028700 11.00000 0.12028 0.08669 = 0.07846 0.01150 -0.03123 0.00231 AFIX 137 H21D 2 -0.519264 -0.185999 0.006723 11.00000 -1.50000 H21E 2 -0.456522 -0.136438 0.008313 11.00000 -1.50000 H21F 2 -0.524425 -0.128937 0.044270 11.00000 -1.50000 AFIX 0 C15C 1 -0.478888 -0.238831 0.208891 11.00000 0.06401 0.07342 = 0.06992 -0.00345 -0.00381 0.00900 AFIX 137 H21G 2 -0.502805 -0.278294 0.211752 11.00000 -1.50000 H21H 2 -0.513900 -0.206244 0.213776 11.00000 -1.50000 H21I 2 -0.440940 -0.235719 0.234992 11.00000 -1.50000 AFIX 0 C9B 1 -0.419808 -0.385223 0.153846 11.00000 0.07675 0.06615 = 0.07249 -0.00233 -0.01401 -0.00890 AFIX 137 H22A 2 -0.440261 -0.355585 0.129852 11.00000 -1.50000 H22B 2 -0.457866 -0.401539 0.175215 11.00000 -1.50000 H22C 2 -0.397615 -0.418433 0.134870 11.00000 -1.50000 AFIX 0 C7B 1 -0.325545 -0.392758 0.225889 11.00000 0.05287 0.04966 = 0.05567 0.00236 0.00426 -0.00112 C6B 1 -0.340789 -0.454087 0.230841 11.00000 0.05132 0.05843 = 0.07795 -0.00368 -0.00052 0.00331 AFIX 43 H232 2 -0.376332 -0.472505 0.209638 11.00000 -1.20000 AFIX 0 C5B 1 -0.303880 -0.488354 0.266894 11.00000 0.06836 0.05277 = 0.07941 0.00299 0.00613 0.00243 AFIX 43 H233 2 -0.314256 -0.530246 0.271409 11.00000 -1.20000 AFIX 0 C4B 1 -0.251981 -0.460177 0.295875 11.00000 0.06406 0.06066 = 0.07460 0.00484 0.00032 0.00549 AFIX 43 H234 2 -0.225582 -0.482588 0.320756 11.00000 -1.20000 AFIX 0 C3B 1 -0.238101 -0.398989 0.288821 11.00000 0.05671 0.05244 = 0.06385 0.00568 0.00383 0.00099 C1B 1 -0.135774 -0.404229 0.354514 11.00000 0.07689 0.07381 = 0.09944 0.02400 -0.03070 -0.00077 AFIX 137 H24A 2 -0.097136 -0.378779 0.368512 11.00000 -1.50000 H24B 2 -0.115111 -0.438726 0.336267 11.00000 -1.50000 H24C 2 -0.165367 -0.419255 0.382339 11.00000 -1.50000 AFIX 0 C16B 1 -0.117804 -0.279545 0.341733 11.00000 0.05081 0.06331 = 0.06436 0.00925 0.00250 0.00468 C17B 1 -0.136303 -0.254130 0.388723 11.00000 0.07098 0.06917 = 0.05488 0.01089 0.00239 -0.00375 C18B 1 -0.082749 -0.226383 0.417798 11.00000 0.07378 0.07299 = 0.07064 0.00792 -0.01263 -0.00323 AFIX 43 H253 2 -0.094739 -0.209277 0.449782 11.00000 -1.20000 AFIX 0 C19B 1 -0.012677 -0.222791 0.401842 11.00000 0.06207 0.07744 = 0.08047 0.00768 -0.01777 -0.00289 C20B 1 0.004555 -0.249403 0.355616 11.00000 0.05671 0.08657 = 0.08608 0.00580 -0.00993 -0.00549 AFIX 43 H255 2 0.052651 -0.247660 0.344365 11.00000 -1.20000 AFIX 0 C21B 1 -0.047358 -0.278849 0.325060 11.00000 0.06484 0.07523 = 0.07342 0.00711 -0.00421 0.00601 C17C 1 -0.212411 -0.257419 0.406065 11.00000 0.07721 0.12101 = 0.06015 -0.00811 0.00764 -0.01245 AFIX 137 H25A 2 -0.217709 -0.233022 0.437009 11.00000 -1.50000 H25B 2 -0.224870 -0.299769 0.413298 11.00000 -1.50000 H25C 2 -0.244382 -0.241616 0.379217 11.00000 -1.50000 AFIX 0 C19C 1 0.042993 -0.192042 0.434614 11.00000 0.07595 0.10411 = 0.10174 0.00113 -0.03298 -0.00700 AFIX 137 H25D 2 0.042511 -0.148285 0.427722 11.00000 -1.50000 H25E 2 0.090365 -0.208602 0.426947 11.00000 -1.50000 H25F 2 0.032479 -0.199148 0.470589 11.00000 -1.50000 AFIX 0 C21C 1 -0.026383 -0.308666 0.276122 11.00000 0.05774 0.10986 = 0.08641 -0.00499 0.01099 0.01468 AFIX 137 H25G 2 -0.014351 -0.351344 0.282584 11.00000 -1.50000 H25H 2 0.015345 -0.287763 0.262203 11.00000 -1.50000 H25I 2 -0.066437 -0.306374 0.251603 11.00000 -1.50000 AFIX 0 C23B 1 -0.277437 -0.129943 0.216371 11.00000 0.05376 0.04784 = 0.08768 0.00625 -0.00260 -0.00195 C22B 1 -0.253452 -0.125670 0.267205 11.00000 0.06636 0.05107 = 0.07487 -0.00399 0.00790 -0.00486 C26B 1 -0.180161 -0.139825 0.269212 11.00000 0.06087 0.05663 = 0.06163 -0.00671 -0.00982 -0.00514 C25B 1 -0.157462 -0.151230 0.218468 11.00000 0.04757 0.05282 = 0.06826 -0.00032 -0.00031 -0.00314 C24B 1 -0.217702 -0.145933 0.185759 11.00000 0.06423 0.05786 = 0.06055 0.00385 0.00282 -0.00418 C23C 1 -0.351461 -0.112131 0.195535 11.00000 0.06730 0.05567 = 0.12986 0.01053 -0.01689 0.00183 AFIX 137 H27A 2 -0.388491 -0.129598 0.217181 11.00000 -1.50000 H27B 2 -0.357430 -0.127609 0.160720 11.00000 -1.50000 H27C 2 -0.355911 -0.067768 0.195348 11.00000 -1.50000 AFIX 0 C22C 1 -0.296299 -0.103285 0.311145 11.00000 0.08864 0.06817 = 0.10375 -0.01510 0.03783 -0.00713 AFIX 137 H27D 2 -0.288916 -0.130357 0.340400 11.00000 -1.50000 H27E 2 -0.347250 -0.102732 0.301528 11.00000 -1.50000 H27F 2 -0.280778 -0.062112 0.320272 11.00000 -1.50000 AFIX 0 C26C 1 -0.131627 -0.128986 0.313855 11.00000 0.08478 0.07919 = 0.07470 0.00178 -0.02030 -0.01472 AFIX 137 H27G 2 -0.116979 -0.086233 0.314491 11.00000 -1.50000 H27H 2 -0.089114 -0.154858 0.311166 11.00000 -1.50000 H27I 2 -0.156844 -0.138732 0.345289 11.00000 -1.50000 AFIX 0 C25C 1 -0.081503 -0.161978 0.202225 11.00000 0.05841 0.07357 = 0.10220 0.00553 0.01483 -0.00270 AFIX 133 H27J 2 -0.080213 -0.196428 0.178605 11.00000 -1.50000 H27K 2 -0.051461 -0.170951 0.232245 11.00000 -1.50000 H27L 2 -0.063383 -0.125552 0.185250 11.00000 -1.50000 AFIX 0 C24C 1 -0.216677 -0.151241 0.128148 11.00000 0.09924 0.08214 = 0.06833 0.00866 -0.00713 -0.01371 AFIX 137 H27M 2 -0.197705 -0.113634 0.113610 11.00000 -1.50000 H27N 2 -0.265519 -0.158066 0.115126 11.00000 -1.50000 H27O 2 -0.186145 -0.185454 0.118495 11.00000 -1.50000 AFIX 0 C27B 1 -0.144952 -0.330857 0.160634 11.00000 0.04920 0.06846 = 0.05806 -0.00327 0.00165 0.00863 C32B 1 -0.104029 -0.308570 0.121137 11.00000 0.07175 0.07255 = 0.07598 0.00760 0.00402 0.01220 AFIX 43 H282 2 -0.097521 -0.265901 0.118334 11.00000 -1.20000 AFIX 0 C31B 1 -0.072471 -0.345815 0.085836 11.00000 0.06878 0.10058 = 0.07089 0.00275 0.01596 0.02281 AFIX 43 H283 2 -0.044632 -0.328375 0.059605 11.00000 -1.20000 AFIX 0 C30B 1 -0.080569 -0.407770 0.087916 11.00000 0.06847 0.10112 = 0.06607 -0.01851 0.00240 0.01732 AFIX 43 H284 2 -0.060401 -0.433465 0.062840 11.00000 -1.20000 AFIX 0 C29B 1 -0.119504 -0.431561 0.128210 11.00000 0.07196 0.07350 = 0.09181 -0.01912 0.00705 0.00704 AFIX 43 H285 2 -0.124282 -0.474345 0.131513 11.00000 -1.20000 AFIX 0 C28B 1 -0.151116 -0.394024 0.163271 11.00000 0.06719 0.06460 = 0.08062 -0.01107 0.01141 0.01050 AFIX 43 H286 2 -0.177883 -0.411570 0.190018 11.00000 -1.20000 AFIX 0 C33B 1 -0.379426 -0.262276 0.328802 11.00000 0.04994 0.06447 = 0.05340 -0.00348 -0.00036 -0.00727 C34B 1 -0.433150 -0.218828 0.338327 11.00000 0.05468 0.06775 = 0.06223 -0.00171 0.00578 0.00421 AFIX 43 H292 2 -0.432184 -0.181183 0.320649 11.00000 -1.20000 AFIX 0 C35B 1 -0.486355 -0.229313 0.372140 11.00000 0.05287 0.08727 = 0.06267 -0.01134 0.00279 0.00394 AFIX 43 H293 2 -0.521605 -0.198938 0.377513 11.00000 -1.20000 AFIX 0 C36B 1 -0.489953 -0.282898 0.398553 11.00000 0.05680 0.09808 = 0.06168 -0.01182 0.00895 -0.01605 AFIX 43 H294 2 -0.527253 -0.289892 0.422065 11.00000 -1.20000 AFIX 0 C37B 1 -0.437562 -0.327092 0.390179 11.00000 0.06974 0.07581 = 0.07058 0.00770 0.00480 -0.01503 AFIX 43 H295 2 -0.439730 -0.364566 0.408045 11.00000 -1.20000 AFIX 0 C38B 1 -0.382814 -0.317245 0.356455 11.00000 0.05817 0.06923 = 0.06944 0.00474 0.00417 -0.00338 AFIX 43 H296 2 -0.347249 -0.347539 0.351805 11.00000 -1.20000 AFIX 0 C311 1 0.291720 -0.097379 0.000193 11.00000 0.10286 0.11470 = 0.09710 -0.01477 0.02997 0.00946 C312 1 0.338430 -0.049283 0.000094 11.00000 0.06823 0.10901 = 0.09582 -0.01477 0.01395 0.00556 AFIX 43 H312 2 0.379970 -0.051095 0.021428 11.00000 -1.20000 AFIX 0 C313 1 0.327414 0.002475 -0.030202 11.00000 0.16078 0.32926 = 0.10423 -0.08405 -0.02013 0.13358 AFIX 43 H313 2 0.360179 0.035362 -0.032464 11.00000 -1.20000 AFIX 0 C314 1 0.264018 -0.000578 -0.055775 11.00000 0.41221 0.11171 = 0.17046 -0.02004 0.13578 0.03910 AFIX 43 H314 2 0.250890 0.034899 -0.074300 11.00000 -1.20000 AFIX 0 C315 1 0.216440 -0.047285 -0.058694 11.00000 0.23656 0.26445 = 0.10963 -0.03839 -0.03490 0.20079 AFIX 43 H315 2 0.175788 -0.044623 -0.080821 11.00000 -1.20000 AFIX 0 C316 1 0.227358 -0.098023 -0.029681 11.00000 0.06656 0.18324 = 0.15869 -0.09062 0.00788 -0.00593 AFIX 43 H316 2 0.194656 -0.131096 -0.029440 11.00000 -1.20000 AFIX 0 C317 1 0.309575 -0.149744 0.033948 11.00000 0.19184 0.25594 = 0.21550 0.04031 0.07145 0.00301 AFIX 137 H31A 2 0.342140 -0.177319 0.016326 11.00000 -1.50000 H31B 2 0.265533 -0.171502 0.042455 11.00000 -1.50000 H31C 2 0.332808 -0.134892 0.065287 11.00000 -1.50000 AFIX 0 SAME c311 > c317 C411 1 0.189654 0.246513 0.036614 11.00000 0.09343 0.08365 = 0.06468 0.01156 0.01478 0.00809 C412 1 0.254555 0.243986 0.064687 11.00000 0.08657 0.08362 = 0.08463 0.01236 0.00981 -0.00356 AFIX 43 H412 2 0.270511 0.279161 0.082506 11.00000 -1.20000 AFIX 0 C413 1 0.295249 0.192355 0.067026 11.00000 0.07799 0.08576 = 0.09269 0.01863 0.00400 -0.00775 AFIX 43 H413 2 0.338439 0.191294 0.086651 11.00000 -1.20000 AFIX 0 C414 1 0.272441 0.142256 0.040503 11.00000 0.08476 0.08539 = 0.09684 0.00860 0.00542 -0.00441 AFIX 43 H414 2 0.299946 0.105984 0.042377 11.00000 -1.20000 AFIX 0 C415 1 0.209807 0.143104 0.010774 11.00000 0.10237 0.10523 = 0.08675 -0.00561 0.00784 -0.00867 AFIX 43 H415 2 0.195554 0.108386 -0.008349 11.00000 -1.20000 AFIX 0 C416 1 0.169349 0.194894 0.009712 11.00000 0.09989 0.08520 = 0.06401 0.00031 0.00819 -0.00416 AFIX 43 H416 2 0.126195 0.195547 -0.009966 11.00000 -1.20000 AFIX 0 C417 1 0.147484 0.303538 0.035305 11.00000 0.11007 0.10151 = 0.10865 0.00722 0.01259 -0.01077 AFIX 137 H41A 2 0.101282 0.296154 0.018150 11.00000 -1.50000 H41B 2 0.173927 0.334712 0.016698 11.00000 -1.50000 H41C 2 0.139349 0.317466 0.070202 11.00000 -1.50000 AFIX 0 O511 5 0.189359 -0.060318 0.513863 11.00000 0.61785 0.22437 = 0.09761 0.06659 0.06146 0.08352 C512 1 0.102796 -0.047323 0.527440 11.00000 0.32172 0.31179 = 0.14791 0.12402 -0.15307 -0.23334 AFIX 23 H51A 2 0.074494 -0.044038 0.495342 11.00000 -1.20000 H51B 2 0.083758 -0.081943 0.547143 11.00000 -1.20000 AFIX 0 C513 1 0.093981 0.016846 0.561225 11.00000 0.48826 0.21472 = 0.11897 0.11261 -0.17743 -0.17693 AFIX 23 H51C 2 0.067090 0.048675 0.542358 11.00000 -1.20000 H51D 2 0.072125 0.009807 0.594839 11.00000 -1.20000 AFIX 0 C514 1 0.176088 0.030778 0.565415 11.00000 0.21025 0.19862 = 0.11181 0.01672 -0.04397 -0.08935 AFIX 23 H51E 2 0.183589 0.070124 0.548020 11.00000 -1.20000 H51F 2 0.186983 0.037697 0.601990 11.00000 -1.20000 AFIX 0 C515 1 0.232847 -0.011719 0.546274 11.00000 0.16800 0.59697 = 0.16313 0.15779 0.09694 0.06380 AFIX 23 H51G 2 0.259017 -0.031288 0.574975 11.00000 -1.20000 H51H 2 0.267564 0.010160 0.524822 11.00000 -1.20000 AFIX 0 SAME o511 > c515 O611 5 0.380173 0.232735 0.494933 11.00000 0.22180 0.26406 = 0.23091 -0.09886 -0.10828 0.13604 C612 1 0.400199 0.275712 0.444632 11.00000 0.53585 0.25332 = 0.14586 -0.00100 0.04755 0.32109 AFIX 23 H61A 2 0.399933 0.319647 0.452702 11.00000 -1.20000 H61B 2 0.446505 0.264276 0.429427 11.00000 -1.20000 AFIX 0 C613 1 0.330314 0.255096 0.408468 11.00000 0.25748 0.20682 = 0.06878 0.02016 0.00577 0.16852 AFIX 23 H61C 2 0.301027 0.291387 0.400205 11.00000 -1.20000 H61D 2 0.347688 0.237870 0.376083 11.00000 -1.20000 AFIX 0 C614 1 0.280315 0.204717 0.437012 11.00000 0.06678 0.18827 = 0.31306 -0.18319 -0.03927 0.02884 AFIX 23 H61E 2 0.231194 0.220786 0.441130 11.00000 -1.20000 H61F 2 0.277419 0.167094 0.416413 11.00000 -1.20000 AFIX 0 C615 1 0.314414 0.190986 0.489505 11.00000 0.12997 0.09625 = 0.10660 -0.02791 0.02009 0.03711 AFIX 23 H61G 2 0.279891 0.199343 0.516892 11.00000 -1.20000 H61H 2 0.329059 0.147819 0.491636 11.00000 -1.20000 HKLF 4 REM xl in P2(1)/n REM R1 = 0.0587 for 16093 Fo > 4sig(Fo) and 0.0667 for all 19423 data REM 1234 parameters refined using 25 restraints END WGHT 0.1038 25.6628 REM Highest difference peak 2.907, deepest hole -1.951, 1-sigma level 0.126 Q1 1 0.2782 0.0290 0.2738 11.00000 0.05 1.72 Q2 1 0.3919 0.2575 0.4441 11.00000 0.05 1.30 Q3 1 0.1097 0.0058 0.5577 11.00000 0.05 1.27 Q4 1 0.2777 0.1459 0.5159 11.00000 0.05 1.24 Q5 1 0.0378 0.0414 0.5816 11.00000 0.05 1.14 Q6 1 0.4605 0.3054 0.4408 11.00000 0.05 0.96 Q7 1 0.3058 -0.0034 -0.0302 11.00000 0.05 0.86 Q8 1 0.2355 -0.0039 0.5588 11.00000 0.05 0.83 Q9 1 0.1575 -0.0787 0.5097 11.00000 0.05 0.79 Q10 1 -0.2083 -0.2152 0.2347 11.00000 0.05 0.79 Q11 1 0.1547 0.0025 0.2867 11.00000 0.05 0.73 Q12 1 0.2132 0.0026 0.2982 11.00000 0.05 0.73 Q13 1 0.3965 0.2808 0.4783 11.00000 0.05 0.71 Q14 1 -0.2071 -0.2548 0.2023 11.00000 0.05 0.71 Q15 1 0.2580 0.1875 0.4600 11.00000 0.05 0.70 Q16 1 0.2353 -0.0558 0.5249 11.00000 0.05 0.69 Q17 1 0.3535 -0.0013 0.2255 11.00000 0.05 0.68 Q18 1 0.2664 0.2413 0.4224 11.00000 0.05 0.68 Q19 1 -0.3458 -0.2525 0.2755 11.00000 0.05 0.64 Q20 1 -0.2757 -0.2183 0.2240 11.00000 0.05 0.64 ;