data_MY666 _publ_contact_author 'Michito Yoshizawa' _publ_contact_author_email 'yoshizawa.m.ac@m.titech.ac.jp' _publ_author_address '4259 Nagatsuta, Midori-ku, Yokohama 226-8503, Japan' loop_ _publ_author_name ; M. Yamashina, Y. Sei, M. Akita, M. Yoshizawa ; _journal_name_full 'undecided' _publ_section_title 'undecided' _audit_creation_method 'SHELXL-2016/6' _shelx_SHELXL_version_number '2016/6' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C231 H216 N11 O43 Pd2' _chemical_formula_weight 4046.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 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' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pd' 'Pd' 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_H-M_alt 'P 1' _space_group_name_Hall 'P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' _cell_length_a 21.3972(17) _cell_length_b 21.4356(15) _cell_length_c 27.389(2) _cell_angle_alpha 71.570(4) _cell_angle_beta 70.980(4) _cell_angle_gamma 60.886(4) _cell_volume 10185.4(14) _cell_formula_units_Z 2 _cell_measurement_temperature 273 _cell_measurement_reflns_used 9879 _cell_measurement_theta_min 2.67 _cell_measurement_theta_max 66.53 _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.320 _exptl_crystal_F_000 4230 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.030 _exptl_absorpt_coefficient_mu 2.087 _shelx_estimated_absorpt_T_min 0.773 _shelx_estimated_absorpt_T_max 0.940 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.722 _exptl_absorpt_correction_T_max 0.940 _exptl_absorpt_process_details ; SADABS Sheldrick 1996 ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 273 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_source 'rotating anode' _diffrn_measurement_device_type 'Bruker D8 goniometer' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 10.4167 _diffrn_reflns_number 64183 _diffrn_reflns_av_unetI/netI 0.1813 _diffrn_reflns_av_R_equivalents 0.1179 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.403 _diffrn_reflns_theta_max 56.920 _diffrn_reflns_theta_full 56.920 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_point_group_measured_fraction_full 0.992 _reflns_number_total 39375 _reflns_number_gt 24143 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 1.000 _reflns_Friedel_fraction_max 0.992 _reflns_Friedel_fraction_full 0.992 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker Instrument Service V4.2.9 (Bruker AXS Inc., 2015)' _computing_cell_refinement 'APEX3 v2015.9 (Bruker AXS)' _computing_data_reduction 'SAINT V8.35A (Bruker AXS' _computing_structure_solution 'SHELXT (Sheldrick, 2013)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_molecular_graphics 'XSHELL V6.3.1 (Bruker AXS Inc., 2004)' _diffrn_source_type 'Bruker Turbo X-ray Source' _diffrn_radiation_monochromator 'multilayered conforcal mirror' _computing_publication_material 'Generate Report V2014.1 (Bruker AXS Inc., 2014)' _refine_special_details ; Refined as a 2-component inversion twin. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1400P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.36(2) _chemical_absolute_configuration syn _refine_ls_number_reflns 39375 _refine_ls_number_parameters 4808 _refine_ls_number_restraints 9856 _refine_ls_R_factor_all 0.1716 _refine_ls_R_factor_gt 0.1043 _refine_ls_wR_factor_ref 0.2934 _refine_ls_wR_factor_gt 0.2494 _refine_ls_goodness_of_fit_ref 1.185 _refine_ls_restrained_S_all 1.088 _refine_ls_shift/su_max 0.084 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N1A N 0.1620(8) 1.0329(8) 0.6802(4) 0.023(3) Uani 1 1 d G U . . . C1A C 0.1993(8) 1.0766(8) 0.6600(5) 0.025(3) Uani 1 1 d G U . . . H1A H 0.210302 1.092460 0.682773 0.030 Uiso 1 1 calc R U . . . C2A C 0.2201(8) 1.0967(8) 0.6059(5) 0.031(4) Uani 1 1 d G U . . . H2A H 0.245090 1.125942 0.592485 0.037 Uiso 1 1 calc R U . . . C3A C 0.2037(9) 1.0731(9) 0.5720(4) 0.029(3) Uani 1 1 d G U . . . H3A H 0.217645 1.086483 0.535767 0.034 Uiso 1 1 calc R U . . . C4A C 0.1664(9) 1.0294(9) 0.5921(6) 0.027(3) Uani 1 1 d G U . . . C5A C 0.1456(9) 1.0093(8) 0.6462(6) 0.021(3) Uani 1 1 d G U . . . H5A H 0.120623 0.980057 0.659624 0.025 Uiso 1 1 calc R U . . . C6A C 0.2803(15) 0.9145(14) 0.5362(11) 0.025(4) Uani 1 1 d . U . . . H6A H 0.290336 0.930981 0.559023 0.030 Uiso 1 1 calc R U . . . C7A C 0.3395(16) 0.8561(15) 0.5089(11) 0.025(4) Uani 1 1 d . U . . . H7A H 0.387542 0.840111 0.511121 0.030 Uiso 1 1 calc R U . . . C8A C 0.3241(16) 0.8247(16) 0.4798(12) 0.029(4) Uani 1 1 d . U . . . H8A H 0.361241 0.786599 0.463538 0.035 Uiso 1 1 calc R U . . . C9A C 0.2536(15) 0.8507(15) 0.4756(11) 0.024(4) Uani 1 1 d . U . . . H9A H 0.243243 0.828180 0.457226 0.029 Uiso 1 1 calc R U . . . C10A C 0.1894(15) 0.9162(15) 0.5000(11) 0.025(3) Uani 1 1 d . U . . . C11A C 0.1224(15) 0.9349(14) 0.4935(11) 0.026(3) Uani 1 1 d . U . . . C12A C 0.0645(16) 0.9950(16) 0.5195(11) 0.025(3) Uani 1 1 d . U . . . C13A C -0.0118(16) 1.0260(15) 0.5181(11) 0.028(4) Uani 1 1 d . U . . . H13A H -0.025219 1.008801 0.497838 0.033 Uiso 1 1 calc R U . . . C14A C -0.0655(17) 1.0793(15) 0.5449(12) 0.030(4) Uani 1 1 d . U . . . H14A H -0.114411 1.097807 0.543656 0.036 Uiso 1 1 calc R U . . . C15A C -0.0425(15) 1.1051(16) 0.5751(11) 0.031(4) Uani 1 1 d . U . . . H15A H -0.078900 1.138757 0.595510 0.037 Uiso 1 1 calc R U . . . C16A C 0.0209(17) 1.0866(15) 0.5763(12) 0.031(4) Uani 1 1 d . U . . . H16A H 0.031995 1.110133 0.593273 0.037 Uiso 1 1 calc R U . . . C17A C 0.0794(16) 1.0264(16) 0.5502(11) 0.027(3) Uani 1 1 d . U . . . C18A C 0.1501(15) 0.9990(15) 0.5583(11) 0.024(3) Uani 1 1 d . U . . . C19A C 0.2149(14) 0.9429(15) 0.5286(11) 0.025(3) Uani 1 1 d . U . . . N2A N 0.0369(9) 0.4575(8) 0.6565(6) 0.030(3) Uani 1 1 d G U . . . C20A C -0.0071(9) 0.4362(7) 0.6442(6) 0.034(4) Uani 1 1 d G U . . . H20A H -0.013345 0.394795 0.664107 0.040 Uiso 1 1 calc R U . . . C21A C -0.0418(9) 0.4767(9) 0.6021(6) 0.032(4) Uani 1 1 d G U . . . H21A H -0.071210 0.462449 0.593829 0.038 Uiso 1 1 calc R U . . . C22A C -0.0324(9) 0.5386(8) 0.5722(6) 0.029(4) Uani 1 1 d G U . . . H22A H -0.055635 0.565713 0.544075 0.035 Uiso 1 1 calc R U . . . C23A C 0.0116(10) 0.5599(8) 0.5845(6) 0.026(3) Uani 1 1 d G U . . . C24A C 0.0462(9) 0.5194(9) 0.6266(7) 0.026(3) Uani 1 1 d G U . . . H24A H 0.075672 0.533670 0.634877 0.031 Uiso 1 1 calc R U . . . O23W O -0.2313(16) 0.5698(16) 0.3011(11) 0.103(8) Uiso 1 1 d . . . . . O22W O -0.4424(16) 0.5822(15) 0.4668(11) 0.097(8) Uiso 1 1 d . . . . . C25A C -0.0995(16) 0.7057(16) 0.5945(12) 0.027(4) Uani 1 1 d . U . . . H25A H -0.110462 0.666240 0.611928 0.032 Uiso 1 1 calc R U . . . O24W O 0.114(3) 0.289(3) 0.567(2) 0.23(2) Uiso 1 1 d . . . . . C26A C -0.1515(16) 0.7799(15) 0.6002(11) 0.028(4) Uani 1 1 d . U . . . H26A H -0.196195 0.790121 0.623955 0.033 Uiso 1 1 calc R U . . . C27A C -0.1310(14) 0.8359(16) 0.5680(11) 0.025(4) Uani 1 1 d . U . . . H27A H -0.164851 0.883817 0.569619 0.030 Uiso 1 1 calc R U . . . C28A C -0.0708(15) 0.8252(15) 0.5376(11) 0.023(4) Uani 1 1 d . U . . . H28A H -0.062343 0.865542 0.517921 0.028 Uiso 1 1 calc R U . . . C29A C -0.0167(15) 0.7586(16) 0.5312(11) 0.023(3) Uani 1 1 d . U . . . C30A C 0.0550(15) 0.7464(15) 0.4959(11) 0.022(3) Uani 1 1 d . U . . . C31A C 0.1092(16) 0.6789(15) 0.4876(11) 0.022(3) Uani 1 1 d . U . . . C32A C 0.1728(15) 0.6658(16) 0.4552(11) 0.023(3) Uani 1 1 d . U . . . H32A H 0.182081 0.706025 0.436638 0.028 Uiso 1 1 calc R U . . . C33A C 0.2231(15) 0.6042(13) 0.4462(11) 0.025(4) Uani 1 1 d . U . . . H33A H 0.267579 0.599927 0.423605 0.030 Uiso 1 1 calc R U . . . C34A C 0.2072(15) 0.5335(14) 0.4755(10) 0.026(4) Uani 1 1 d . U . . . H34A H 0.239716 0.487019 0.469109 0.031 Uiso 1 1 calc R U . . . C35A C 0.1506(15) 0.5461(15) 0.5057(11) 0.024(3) Uani 1 1 d . U . . . H35A H 0.143194 0.504818 0.523947 0.029 Uiso 1 1 calc R U . . . C36A C 0.0904(15) 0.6130(15) 0.5202(10) 0.022(3) Uani 1 1 d . U . . . C37A C 0.0235(16) 0.6269(15) 0.5511(11) 0.022(3) Uani 1 1 d . U . . . C38A C -0.0262(14) 0.6971(15) 0.5584(11) 0.022(3) Uani 1 1 d . U . . . C39A C 0.1009(11) 0.9062(10) 0.4644(7) 0.026(3) Uani 1 1 d G U . . . C40A C 0.0889(12) 0.9383(9) 0.4136(7) 0.026(3) Uani 1 1 d G U . . . C41A C 0.0668(12) 0.9077(10) 0.3884(6) 0.026(3) Uani 1 1 d G U . . . C42A C 0.0566(11) 0.8450(10) 0.4140(7) 0.026(3) Uani 1 1 d G U . . . C43A C 0.0686(11) 0.8130(9) 0.4648(7) 0.023(3) Uani 1 1 d G U . . . C44A C 0.0907(11) 0.8436(10) 0.4900(5) 0.022(3) Uani 1 1 d G U . . . H44A H 0.098690 0.822132 0.524050 0.027 Uiso 1 1 calc R U . . . Pd01 Pd 0.11538(12) 1.01270(11) 0.75858(8) 0.0243(6) Uani 1 1 d . U . . . N1B N 0.0161(8) 1.0604(9) 0.7389(7) 0.028(3) Uani 1 1 d G U . . . C1B C -0.0093(9) 1.1278(9) 0.7059(7) 0.026(4) Uani 1 1 d G U . . . H1B H 0.018662 1.154188 0.692971 0.031 Uiso 1 1 calc R U . . . C2B C -0.0764(9) 1.1559(8) 0.6922(7) 0.026(4) Uani 1 1 d G U . . . H2B H -0.093355 1.201025 0.670138 0.031 Uiso 1 1 calc R U . . . C3B C -0.1181(8) 1.1165(10) 0.7116(7) 0.028(4) Uani 1 1 d G U . . . H3B H -0.162989 1.135309 0.702418 0.034 Uiso 1 1 calc R U . . . C4B C -0.0927(9) 1.0491(9) 0.7446(8) 0.029(3) Uani 1 1 d G U . . . C5B C -0.0256(10) 1.0210(8) 0.7583(7) 0.030(4) Uani 1 1 d G U . . . H5B H -0.008587 0.975915 0.780362 0.036 Uiso 1 1 calc R U . . . C6B C -0.0882(16) 0.9528(16) 0.6886(12) 0.029(4) Uani 1 1 d . U . . . H6B H -0.059696 0.978520 0.673493 0.034 Uiso 1 1 calc R U . . . C7B C -0.0896(17) 0.9114(17) 0.6613(12) 0.031(4) Uani 1 1 d . U . . . H7B H -0.064692 0.910104 0.626544 0.037 Uiso 1 1 calc R U . . . C9B C -0.1740(16) 0.8691(14) 0.7366(11) 0.027(4) Uani 1 1 d . U . . . H9B H -0.199899 0.840791 0.749427 0.033 Uiso 1 1 calc R U . . . C10B C -0.1753(16) 0.9206(15) 0.7685(11) 0.027(3) Uani 1 1 d . U . . . C11B C -0.2158(16) 0.9183(16) 0.8175(11) 0.024(3) Uani 1 1 d . U . . . C12B C -0.2124(16) 0.9633(16) 0.8469(12) 0.023(3) Uani 1 1 d . U . . . C13B C -0.2469(15) 0.9594(15) 0.9010(11) 0.024(3) Uani 1 1 d . U . . . H13B H -0.271930 0.930481 0.917899 0.028 Uiso 1 1 calc R U . . . C14B C -0.2401(14) 1.0065(14) 0.9296(11) 0.023(4) Uani 1 1 d . U . . . H14B H -0.264749 1.008344 0.964472 0.027 Uiso 1 1 calc R U . . . C15B C -0.2050(15) 1.0406(15) 0.9095(11) 0.024(4) Uani 1 1 d . U . . . H15B H -0.197941 1.062289 0.930554 0.029 Uiso 1 1 calc R U . . . C16B C -0.1730(14) 1.0499(14) 0.8547(11) 0.023(3) Uani 1 1 d . U . . . H16B H -0.152983 1.083271 0.838893 0.027 Uiso 1 1 calc R U . . . C17B C -0.1731(16) 1.0033(15) 0.8235(11) 0.022(3) Uani 1 1 d . U . . . C18B C -0.1313(15) 1.0064(16) 0.7704(11) 0.025(3) Uani 1 1 d . U . . . C19B C -0.1317(16) 0.9571(15) 0.7419(12) 0.025(3) Uani 1 1 d . U . . . N2B N 0.0089(7) 0.3965(8) 0.7679(6) 0.027(3) Uani 1 1 d G U . . . C20B C -0.0041(8) 0.3353(7) 0.7929(7) 0.033(4) Uani 1 1 d G U . . . H20B H 0.027402 0.291063 0.782115 0.040 Uiso 1 1 calc R U . . . C21B C -0.0643(9) 0.3401(8) 0.8339(7) 0.037(4) Uani 1 1 d G U . . . H21B H -0.073048 0.299171 0.850587 0.044 Uiso 1 1 calc R U . . . C22B C -0.1115(8) 0.4062(9) 0.8500(6) 0.034(4) Uani 1 1 d G U . . . H22B H -0.151733 0.409461 0.877413 0.041 Uiso 1 1 calc R U . . . C23B C -0.0984(9) 0.4674(7) 0.8250(7) 0.029(3) Uani 1 1 d G U . . . C24B C -0.0382(9) 0.4626(7) 0.7840(7) 0.027(3) Uani 1 1 d G U . . . H24B H -0.029517 0.503539 0.767294 0.032 Uiso 1 1 calc R U . . . C25B C -0.1203(17) 0.4986(18) 0.9290(12) 0.034(4) Uani 1 1 d . U . . . H25B H -0.095056 0.450853 0.923774 0.041 Uiso 1 1 calc R U . . . C26B C -0.1243(16) 0.5090(16) 0.9712(11) 0.036(4) Uani 1 1 d . U . . . H26B H -0.097846 0.470303 0.994727 0.043 Uiso 1 1 calc R U . . . C27B C -0.1724(16) 0.5853(17) 0.9876(12) 0.036(4) Uani 1 1 d . U . . . H27B H -0.178788 0.593423 1.020695 0.044 Uiso 1 1 calc R U . . . C28B C -0.2048(16) 0.6399(17) 0.9473(12) 0.031(4) Uani 1 1 d . U . . . H28B H -0.234309 0.686847 0.953745 0.037 Uiso 1 1 calc R U . . . C29B C -0.1947(17) 0.6268(17) 0.8987(12) 0.028(3) Uani 1 1 d . U . . . C30B C -0.2252(17) 0.6809(17) 0.8592(13) 0.028(3) Uani 1 1 d . U . . . C31B C -0.2182(16) 0.6680(16) 0.8088(12) 0.027(3) Uani 1 1 d . U . . . C32B C -0.2556(16) 0.7239(16) 0.7725(11) 0.027(4) Uani 1 1 d . U . . . H32B H -0.286214 0.770193 0.780058 0.032 Uiso 1 1 calc R U . . . C33B C -0.2454(16) 0.7078(16) 0.7218(12) 0.029(4) Uani 1 1 d . U . . . H33B H -0.266806 0.745065 0.695457 0.035 Uiso 1 1 calc R U . . . C34B C -0.2073(16) 0.6426(16) 0.7133(12) 0.028(4) Uani 1 1 d . U . . . H34B H -0.202195 0.635141 0.680306 0.034 Uiso 1 1 calc R U . . . C35B C -0.1726(16) 0.5818(17) 0.7497(12) 0.028(4) Uani 1 1 d . U . . . H35B H -0.146737 0.535439 0.741778 0.034 Uiso 1 1 calc R U . . . C36B C -0.1789(16) 0.5946(16) 0.8000(12) 0.026(3) Uani 1 1 d . U . . . C37B C -0.1433(17) 0.5385(16) 0.8380(12) 0.025(3) Uani 1 1 d . U . . . C38B C -0.1498(17) 0.5515(16) 0.8880(13) 0.029(3) Uani 1 1 d . U . . . C39B C -0.2602(9) 0.8776(9) 0.8448(8) 0.028(3) Uani 1 1 d G U . . . C40B C -0.3359(9) 0.9119(7) 0.8600(9) 0.030(3) Uani 1 1 d G U . . . C41B C -0.3764(7) 0.8714(10) 0.8778(9) 0.036(3) Uani 1 1 d G U . . . C42B C -0.3412(10) 0.7965(10) 0.8804(9) 0.037(3) Uani 1 1 d G U . . . C43B C -0.2655(10) 0.7622(7) 0.8652(9) 0.031(3) Uani 1 1 d G U . . . C44B C -0.2250(7) 0.8027(9) 0.8473(9) 0.028(3) Uani 1 1 d G U . . . H44B H -0.174404 0.779793 0.837164 0.034 Uiso 1 1 calc R U . . . Pd02 Pd 0.10134(11) 0.39081(12) 0.70953(8) 0.0232(5) Uani 1 1 d . U . . . N1C N 0.0661(9) 0.9934(9) 0.8350(5) 0.029(4) Uani 1 1 d G U . . . C1C C 0.0069(10) 1.0510(7) 0.8566(6) 0.031(4) Uani 1 1 d G U . . . H1C H -0.005303 1.098362 0.837779 0.037 Uiso 1 1 calc R U . . . C2C C -0.0342(9) 1.0377(8) 0.9065(7) 0.031(4) Uani 1 1 d G U . . . H2C H -0.073850 1.076245 0.920962 0.038 Uiso 1 1 calc R U . . . C3C C -0.0160(10) 0.9669(9) 0.9347(5) 0.031(4) Uani 1 1 d G U . . . H3C H -0.043527 0.958035 0.968000 0.037 Uiso 1 1 calc R U . . . C4C C 0.0432(10) 0.9093(7) 0.9130(6) 0.027(3) Uani 1 1 d G U . . . C5C C 0.0843(9) 0.9226(8) 0.8632(6) 0.027(4) Uani 1 1 d G U . . . H5C H 0.123892 0.884056 0.848673 0.032 Uiso 1 1 calc R U . . . C6C C -0.0599(15) 0.8381(16) 0.9424(11) 0.026(4) Uani 1 1 d . U . . . H6C H -0.074708 0.884934 0.922413 0.031 Uiso 1 1 calc R U . . . C7C C -0.1018(16) 0.8102(15) 0.9586(11) 0.027(4) Uani 1 1 d . U . . . H7C H -0.149622 0.840056 0.954371 0.032 Uiso 1 1 calc R U . . . C8C C -0.0849(14) 0.7312(13) 0.9854(10) 0.021(4) Uani 1 1 d . U . . . H8C H -0.116557 0.709834 0.992619 0.025 Uiso 1 1 calc R U . . . C9C C -0.0164(15) 0.6957(16) 0.9974(11) 0.020(3) Uani 1 1 d . U . . . H9C H -0.003991 0.648870 1.017273 0.025 Uiso 1 1 calc R U . . . C10C C 0.0423(13) 0.7254(14) 0.9815(10) 0.020(3) Uani 1 1 d . U . . . C11C C 0.1064(15) 0.6825(14) 0.9913(11) 0.020(3) Uani 1 1 d . U . . . C12C C 0.1562(16) 0.7186(15) 0.9831(11) 0.023(3) Uani 1 1 d . U . . . C13C C 0.2279(14) 0.6815(16) 0.9972(11) 0.025(4) Uani 1 1 d . U . . . H13C H 0.244308 0.632478 1.012938 0.031 Uiso 1 1 calc R U . . . C14C C 0.2696(15) 0.7131(15) 0.9891(11) 0.028(4) Uani 1 1 d . U . . . H14C H 0.314170 0.689407 0.999616 0.033 Uiso 1 1 calc R U . . . C15C C 0.2419(15) 0.7878(14) 0.9625(10) 0.024(4) Uani 1 1 d . U . . . H15C H 0.273454 0.809147 0.955825 0.029 Uiso 1 1 calc R U . . . C16C C 0.1821(14) 0.8310(15) 0.9462(11) 0.025(4) Uani 1 1 d . U . . . H16C H 0.170774 0.879264 0.929527 0.030 Uiso 1 1 calc R U . . . C17C C 0.1301(16) 0.7931(16) 0.9574(11) 0.025(3) Uani 1 1 d . U . . . C18C C 0.0663(15) 0.8311(15) 0.9383(11) 0.024(3) Uani 1 1 d . U . . . C19C C 0.0138(16) 0.8000(16) 0.9534(12) 0.025(3) Uani 1 1 d . U . . . N2C N 0.1659(9) 0.3302(8) 0.7627(6) 0.028(3) Uani 1 1 d G U . . . C20C C 0.2124(9) 0.2569(8) 0.7633(6) 0.028(4) Uani 1 1 d G U . . . H20C H 0.214785 0.234216 0.738426 0.033 Uiso 1 1 calc R U . . . C21C C 0.2553(8) 0.2176(6) 0.8009(6) 0.029(4) Uani 1 1 d G U . . . H21C H 0.286428 0.168584 0.801274 0.035 Uiso 1 1 calc R U . . . C22C C 0.2517(9) 0.2516(8) 0.8380(6) 0.029(4) Uani 1 1 d G U . . . H22C H 0.280439 0.225271 0.863224 0.035 Uiso 1 1 calc R U . . . C23C C 0.2052(10) 0.3249(8) 0.8375(6) 0.028(3) Uani 1 1 d G U . . . C24C C 0.1623(9) 0.3642(6) 0.7998(7) 0.028(3) Uani 1 1 d G U . . . H24C H 0.131165 0.413225 0.799478 0.034 Uiso 1 1 calc R U . . . C25C C 0.2740(15) 0.4238(14) 0.8019(12) 0.027(4) Uani 1 1 d D U . . . H25C H 0.281568 0.394213 0.779977 0.032 Uiso 1 1 calc R U . . . C26C C 0.3025(15) 0.4744(13) 0.7859(10) 0.031(4) Uani 1 1 d D U . . . H26C H 0.328040 0.480045 0.751338 0.037 Uiso 1 1 calc R U . . . C27C C 0.2956(13) 0.5176(14) 0.8177(8) 0.028(4) Uani 1 1 d D U . . . H27C H 0.316348 0.550413 0.806534 0.034 Uiso 1 1 calc R U . . . C28C C 0.2546(14) 0.5065(13) 0.8678(9) 0.025(4) Uani 1 1 d D U . . . H28C H 0.247346 0.535224 0.890230 0.030 Uiso 1 1 calc R U . . . C29C C 0.2229(14) 0.4579(14) 0.8888(9) 0.021(3) Uani 1 1 d D U . . . C30C C 0.1815(14) 0.4516(14) 0.9395(8) 0.020(3) Uani 1 1 d D U . . . C31C C 0.1450(13) 0.4073(14) 0.9591(9) 0.023(3) Uani 1 1 d D U . . . C32C C 0.0974(13) 0.4044(14) 1.0075(9) 0.028(4) Uani 1 1 d D U . . . H32C H 0.088291 0.432277 1.031163 0.033 Uiso 1 1 calc R U . . . C33C C 0.0637(13) 0.3583(12) 1.0193(9) 0.029(4) Uani 1 1 d D U . . . H33C H 0.035927 0.352165 1.053011 0.035 Uiso 1 1 calc R U . . . C34C C 0.0691(14) 0.3208(14) 0.9837(8) 0.029(4) Uani 1 1 d D U . . . H34C H 0.040561 0.295508 0.993020 0.035 Uiso 1 1 calc R U . . . C35C C 0.1159(13) 0.3204(14) 0.9348(8) 0.029(4) Uani 1 1 d D U . . . H35C H 0.122512 0.293654 0.911118 0.034 Uiso 1 1 calc R U . . . C36C C 0.1517(13) 0.3637(14) 0.9247(8) 0.024(3) Uani 1 1 d D U . . . C37C C 0.1964(14) 0.3653(15) 0.8751(8) 0.024(3) Uani 1 1 d D U . . . C38C C 0.2325(15) 0.4202(14) 0.8541(11) 0.021(3) Uani 1 1 d . U . . . C39C C 0.1370(9) 0.6011(6) 1.0095(7) 0.021(3) Uani 1 1 d G U . . . C40C C 0.1674(9) 0.5619(8) 1.0537(6) 0.023(3) Uani 1 1 d G U . . . C41C C 0.2027(9) 0.4864(8) 1.0619(5) 0.026(3) Uani 1 1 d G U . . . C42C C 0.2076(10) 0.4501(6) 1.0258(6) 0.022(3) Uani 1 1 d G U . . . C43C C 0.1773(10) 0.4893(8) 0.9816(6) 0.020(3) Uani 1 1 d G U . . . C44C C 0.1420(10) 0.5648(8) 0.9734(5) 0.020(3) Uani 1 1 d G U . . . H44C H 0.121665 0.591054 0.943865 0.023 Uiso 1 1 calc R U . . . Pd03 Pd 0.64123(12) 0.46645(11) 0.29863(9) 0.0252(6) Uani 1 1 d . U . . . N1D N 0.2110(6) 0.9560(7) 0.7795(5) 0.023(3) Uani 1 1 d G U . . . C1D C 0.2246(6) 0.9714(6) 0.8196(5) 0.025(3) Uani 1 1 d G U . . . H1D H 0.191376 1.013069 0.833373 0.031 Uiso 1 1 calc R U . . . C2D C 0.2878(7) 0.9247(7) 0.8391(5) 0.029(3) Uani 1 1 d G U . . . H2D H 0.296899 0.935039 0.865883 0.035 Uiso 1 1 calc R U . . . C3D C 0.3374(6) 0.8625(6) 0.8185(5) 0.027(3) Uani 1 1 d G U . . . H3D H 0.379718 0.831177 0.831504 0.032 Uiso 1 1 calc R U . . . C4D C 0.3238(7) 0.8470(6) 0.7784(5) 0.025(3) Uani 1 1 d G U . . . C5D C 0.2606(7) 0.8937(7) 0.7589(5) 0.021(3) Uani 1 1 d G U . . . H5D H 0.251493 0.883373 0.732103 0.025 Uiso 1 1 calc R U . . . C6D C 0.3412(15) 0.7147(12) 0.8338(10) 0.034(4) Uani 1 1 d D U . . . H6D H 0.316033 0.758263 0.845997 0.040 Uiso 1 1 calc R U . . . C7D C 0.3393(14) 0.6506(9) 0.8686(10) 0.035(4) Uani 1 1 d D U . . . H7D H 0.308360 0.651127 0.901599 0.043 Uiso 1 1 calc R U . . . C8D C 0.3882(15) 0.5853(13) 0.8493(9) 0.035(4) Uani 1 1 d D U . . . H8D H 0.393708 0.541850 0.873137 0.042 Uiso 1 1 calc R U . . . C9D C 0.4294(15) 0.5798(13) 0.7974(8) 0.027(4) Uani 1 1 d D U . . . H9D H 0.457084 0.535876 0.785623 0.032 Uiso 1 1 calc R U . . . C10D C 0.4246(14) 0.6478(12) 0.7649(8) 0.023(3) Uani 1 1 d D U . . . C11D C 0.4578(16) 0.6505(13) 0.7107(8) 0.024(3) Uani 1 1 d D U . . . C12D C 0.4509(16) 0.7187(13) 0.6775(8) 0.026(3) Uani 1 1 d D U . . . C13D C 0.4853(15) 0.7205(11) 0.6233(8) 0.028(4) Uani 1 1 d D U . . . H13D H 0.513999 0.679955 0.607541 0.034 Uiso 1 1 calc R U . . . C14D C 0.4693(12) 0.7938(9) 0.5968(9) 0.029(4) Uani 1 1 d D U . . . H14D H 0.485671 0.801069 0.560475 0.035 Uiso 1 1 calc R U . . . C15D C 0.4312(12) 0.8573(11) 0.6195(9) 0.029(4) Uani 1 1 d D U . . . H15D H 0.428483 0.901900 0.598804 0.035 Uiso 1 1 calc R U . . . C16D C 0.3989(13) 0.8526(11) 0.6709(8) 0.027(3) Uani 1 1 d D U . . . H16D H 0.371812 0.894229 0.685521 0.032 Uiso 1 1 calc R U . . . C17D C 0.4068(14) 0.7832(11) 0.7026(7) 0.025(3) Uani 1 1 d D U . . . C18D C 0.3702(14) 0.7846(12) 0.7557(7) 0.024(3) Uani 1 1 d D U . . . C19D C 0.3776(17) 0.7146(12) 0.7846(11) 0.026(3) Uani 1 1 d D U . . . N2D N 0.1919(7) 0.3884(9) 0.6523(6) 0.024(3) Uani 1 1 d G U . . . C20D C 0.2000(8) 0.3667(10) 0.6070(7) 0.026(4) Uani 1 1 d G U . . . H20D H 0.165167 0.354787 0.604037 0.031 Uiso 1 1 calc R U . . . C21D C 0.2601(9) 0.3628(10) 0.5661(6) 0.029(4) Uani 1 1 d G U . . . H21D H 0.265523 0.348290 0.535783 0.034 Uiso 1 1 calc R U . . . C22D C 0.3122(8) 0.3807(10) 0.5705(5) 0.029(4) Uani 1 1 d G U . . . H22D H 0.352421 0.378050 0.543102 0.035 Uiso 1 1 calc R U . . . C23D C 0.3041(8) 0.4024(10) 0.6157(6) 0.026(3) Uani 1 1 d G U . . . C24D C 0.2440(9) 0.4063(10) 0.6566(5) 0.027(3) Uani 1 1 d G U . . . H24D H 0.238607 0.420804 0.686931 0.032 Uiso 1 1 calc R U . . . C25D C 0.3224(15) 0.5328(15) 0.5584(11) 0.026(3) Uani 1 1 d . U . . . H25D H 0.294174 0.516652 0.550668 0.031 Uiso 1 1 calc R U . . . C26D C 0.3200(13) 0.5915(14) 0.5330(9) 0.025(4) Uani 1 1 d . U . . . H26D H 0.285431 0.621488 0.512238 0.031 Uiso 1 1 calc R U . . . C27D C 0.3740(13) 0.6138(15) 0.5364(11) 0.028(4) Uani 1 1 d . U . . . H27E H 0.374574 0.657633 0.516312 0.033 Uiso 1 1 calc R U . . . C28D C 0.4261(16) 0.5678(15) 0.5708(12) 0.027(4) Uani 1 1 d . U . . . H28D H 0.464656 0.576929 0.570089 0.032 Uiso 1 1 calc R U . . . C29D C 0.4127(16) 0.5048(15) 0.6073(11) 0.025(3) Uani 1 1 d . U . . . C30D C 0.4527(16) 0.4613(15) 0.6440(12) 0.026(3) Uani 1 1 d . U . . . C31D C 0.4460(16) 0.4034(16) 0.6740(12) 0.025(3) Uani 1 1 d . U . . . C32D C 0.4831(16) 0.3564(16) 0.7204(11) 0.026(4) Uani 1 1 d . U . . . H32D H 0.513052 0.368906 0.729757 0.032 Uiso 1 1 calc R U . . . C33D C 0.4719(16) 0.2937(15) 0.7491(12) 0.028(4) Uani 1 1 d . U . . . H33D H 0.497531 0.265781 0.775920 0.033 Uiso 1 1 calc R U . . . C34D C 0.4288(16) 0.2703(15) 0.7418(11) 0.028(4) Uani 1 1 d . U . . . H34D H 0.421692 0.229604 0.762546 0.034 Uiso 1 1 calc R U . . . C35D C 0.3953(15) 0.3148(15) 0.6989(11) 0.025(4) Uani 1 1 d . U . . . H35D H 0.366501 0.299518 0.690876 0.030 Uiso 1 1 calc R U . . . C36D C 0.3991(14) 0.3817(15) 0.6651(11) 0.023(3) Uani 1 1 d . U . . . C37D C 0.3560(16) 0.4236(16) 0.6292(12) 0.024(3) Uani 1 1 d . U . . . C38D C 0.3630(16) 0.4849(16) 0.5987(12) 0.025(3) Uani 1 1 d . U . . . C39D C 0.4969(10) 0.5838(9) 0.6891(8) 0.029(3) Uani 1 1 d G U . . . C40D C 0.5723(10) 0.5466(11) 0.6844(9) 0.033(3) Uani 1 1 d G U . . . C41D C 0.6106(7) 0.4822(11) 0.6652(9) 0.037(3) Uani 1 1 d G U . . . C42D C 0.5736(10) 0.4550(9) 0.6507(9) 0.034(3) Uani 1 1 d G U . . . C43D C 0.4982(10) 0.4921(10) 0.6553(8) 0.029(3) Uani 1 1 d G U . . . C44D C 0.4599(7) 0.5565(10) 0.6746(8) 0.029(3) Uani 1 1 d G U . . . H44D H 0.409432 0.581426 0.677687 0.035 Uiso 1 1 calc R U . . . Pd04 Pd 0.62914(11) -0.15578(12) 0.24856(8) 0.0214(5) Uani 1 1 d . U . . . N1E N 0.7250(8) 0.4636(8) 0.2392(6) 0.026(3) Uani 1 1 d G U . . . C1E C 0.7349(8) 0.5262(7) 0.2127(7) 0.033(4) Uani 1 1 d G U . . . H1E H 0.701843 0.570487 0.222829 0.039 Uiso 1 1 calc R U . . . C2E C 0.7941(9) 0.5225(7) 0.1711(7) 0.036(4) Uani 1 1 d G U . . . H2E H 0.800758 0.564366 0.153325 0.043 Uiso 1 1 calc R U . . . C3E C 0.8435(8) 0.4562(9) 0.1559(6) 0.033(4) Uani 1 1 d G U . . . H3E H 0.883156 0.453782 0.128039 0.039 Uiso 1 1 calc R U . . . C4E C 0.8336(9) 0.3936(7) 0.1824(7) 0.028(3) Uani 1 1 d G U . . . C5E C 0.7743(9) 0.3973(7) 0.2240(7) 0.026(3) Uani 1 1 d G U . . . H5E H 0.767723 0.355437 0.241763 0.031 Uiso 1 1 calc R U . . . C6E C 0.9210(16) 0.2722(17) 0.2571(12) 0.027(4) Uani 1 1 d . U . . . H6E H 0.895567 0.319642 0.262938 0.032 Uiso 1 1 calc R U . . . C7E C 0.9552(15) 0.2190(15) 0.2944(12) 0.025(4) Uani 1 1 d . U . . . H7E H 0.955214 0.229246 0.324982 0.030 Uiso 1 1 calc R U . . . C8E C 0.9932(16) 0.1428(16) 0.2845(12) 0.028(4) Uani 1 1 d . U . . . H8E H 1.015184 0.104181 0.310046 0.034 Uiso 1 1 calc R U . . . C9E C 0.9955(15) 0.1310(16) 0.2412(11) 0.027(4) Uani 1 1 d . U . . . H9E H 1.016749 0.082913 0.237101 0.032 Uiso 1 1 calc R U . . . C10E C 0.9663(16) 0.1889(16) 0.1969(12) 0.025(3) Uani 1 1 d . U . . . C11E C 0.9709(16) 0.1731(16) 0.1497(12) 0.026(3) Uani 1 1 d . U . . . C12E C 0.9362(17) 0.2325(17) 0.1105(12) 0.028(3) Uani 1 1 d . U . . . C13E C 0.9417(16) 0.2172(17) 0.0601(12) 0.029(4) Uani 1 1 d . U . . . H13F H 0.968578 0.170382 0.053009 0.035 Uiso 1 1 calc R U . . . C14E C 0.9061(15) 0.2738(16) 0.0245(12) 0.031(4) Uani 1 1 d . U . . . H14E H 0.911079 0.263487 -0.007487 0.037 Uiso 1 1 calc R U . . . C15E C 0.8672(15) 0.3387(15) 0.0301(11) 0.031(4) Uani 1 1 d . U . . . H15E H 0.845179 0.373686 0.003100 0.038 Uiso 1 1 calc R U . . . C16E C 0.8562(16) 0.3596(17) 0.0810(12) 0.032(4) Uani 1 1 d . U . . . H16F H 0.825530 0.406433 0.087377 0.039 Uiso 1 1 calc R U . . . C17E C 0.8971(17) 0.3013(16) 0.1197(12) 0.029(3) Uani 1 1 d . U . . . C18E C 0.8878(17) 0.3172(16) 0.1678(12) 0.025(3) Uani 1 1 d . U . . . C19E C 0.9220(16) 0.2584(16) 0.2077(12) 0.025(3) Uani 1 1 d . U . . . N2E N 0.7256(7) -0.2023(8) 0.2666(6) 0.022(3) Uani 1 1 d G U . . . C20E C 0.7508(8) -0.2702(8) 0.2991(7) 0.021(3) Uani 1 1 d G U . . . H20E H 0.722210 -0.295910 0.312293 0.026 Uiso 1 1 calc R U . . . C21E C 0.8187(9) -0.2998(7) 0.3120(7) 0.023(4) Uani 1 1 d G U . . . H21E H 0.835522 -0.345192 0.333728 0.028 Uiso 1 1 calc R U . . . C22E C 0.8614(7) -0.2614(9) 0.2923(7) 0.023(3) Uani 1 1 d G U . . . H22E H 0.906799 -0.281146 0.300885 0.027 Uiso 1 1 calc R U . . . C23E C 0.8362(8) -0.1935(9) 0.2598(7) 0.023(3) Uani 1 1 d G U . . . C24E C 0.7683(9) -0.1640(7) 0.2469(7) 0.022(3) Uani 1 1 d G U . . . H24E H 0.751453 -0.118533 0.225170 0.026 Uiso 1 1 calc R U . . . C25E C 0.9077(13) -0.1838(13) 0.1533(10) 0.019(3) Uani 1 1 d . U . . . H25E H 0.875404 -0.205352 0.168026 0.023 Uiso 1 1 calc R U . . . C26E C 0.9447(14) -0.1890(14) 0.1029(10) 0.021(3) Uani 1 1 d . U . . . H26E H 0.943230 -0.217483 0.084083 0.025 Uiso 1 1 calc R U . . . C27E C 0.9914(13) -0.1415(13) 0.0783(10) 0.019(4) Uani 1 1 d . U . . . H27F H 1.016008 -0.139031 0.043284 0.023 Uiso 1 1 calc R U . . . C29E C 0.9574(15) -0.1048(15) 0.1587(11) 0.020(3) Uani 1 1 d . U . . . C30E C 0.9567(14) -0.0626(15) 0.1870(10) 0.018(3) Uani 1 1 d . U . . . C31E C 0.9178(15) -0.0588(14) 0.2435(10) 0.019(3) Uani 1 1 d . U . . . C32E C 0.9168(15) -0.0215(14) 0.2738(10) 0.023(3) Uani 1 1 d . U . . . H32E H 0.948174 0.001133 0.259147 0.027 Uiso 1 1 calc R U . . . C33E C 0.8805(14) -0.0111(15) 0.3197(11) 0.026(4) Uani 1 1 d . U . . . H33E H 0.882015 0.018866 0.337091 0.032 Uiso 1 1 calc R U . . . C34E C 0.8350(17) -0.0524(16) 0.3425(12) 0.029(4) Uani 1 1 d . U . . . H34E H 0.803360 -0.045843 0.375018 0.035 Uiso 1 1 calc R U . . . C35E C 0.8385(15) -0.0995(16) 0.3170(11) 0.027(4) Uani 1 1 d . U . . . H35E H 0.813342 -0.128262 0.333875 0.032 Uiso 1 1 calc R U . . . C36E C 0.8798(15) -0.1054(15) 0.2653(11) 0.023(3) Uani 1 1 d . U . . . C37E C 0.8802(14) -0.1454(15) 0.2355(11) 0.020(3) Uani 1 1 d . U . . . C38E C 0.9149(15) -0.1492(15) 0.1835(11) 0.020(3) Uani 1 1 d . U . . . C39E C 1.0116(9) 0.0954(7) 0.1414(8) 0.027(3) Uani 1 1 d G U . . . C40E C 1.0870(9) 0.0590(9) 0.1260(9) 0.033(3) Uani 1 1 d G U . . . C41E C 1.1201(7) -0.0161(9) 0.1301(9) 0.032(3) Uani 1 1 d G U . . . C42E C 1.0776(9) -0.0547(7) 0.1496(8) 0.027(3) Uani 1 1 d G U . . . C43E C 1.0021(9) -0.0183(8) 0.1650(8) 0.021(3) Uani 1 1 d G U . . . C44E C 0.9691(7) 0.0568(8) 0.1609(8) 0.023(3) Uani 1 1 d G U . . . H44E H 0.918636 0.081182 0.171135 0.027 Uiso 1 1 calc R U . . . O1W O -0.041(2) 0.6143(19) 0.3801(14) 0.096(11) Uiso 1 1 d . . . . . N1F N 0.5767(8) 0.5288(8) 0.2481(6) 0.025(3) Uani 1 1 d G U . . . C1F C 0.5219(9) 0.5985(8) 0.2520(6) 0.027(3) Uani 1 1 d G U . . . H1F H 0.516973 0.621131 0.277800 0.033 Uiso 1 1 calc R U . . . C2F C 0.4746(8) 0.6344(7) 0.2172(6) 0.031(4) Uani 1 1 d G U . . . H2F H 0.438013 0.681095 0.219725 0.037 Uiso 1 1 calc R U . . . C3F C 0.4820(8) 0.6006(8) 0.1786(6) 0.030(4) Uani 1 1 d G U . . . H3F H 0.450385 0.624672 0.155278 0.037 Uiso 1 1 calc R U . . . C4F C 0.5368(9) 0.5309(9) 0.1747(6) 0.027(3) Uani 1 1 d G U . . . C5F C 0.5841(8) 0.4950(7) 0.2095(7) 0.024(3) Uani 1 1 d G U . . . H5F H 0.620677 0.448320 0.206979 0.029 Uiso 1 1 calc R U . . . C6F C 0.6333(15) 0.5341(15) 0.0645(10) 0.032(4) Uani 1 1 d . U . . . H6F H 0.630010 0.563281 0.085011 0.038 Uiso 1 1 calc R U . . . C7F C 0.6792(17) 0.5353(17) 0.0169(11) 0.037(4) Uani 1 1 d . U . . . H7F H 0.701397 0.566954 0.004794 0.045 Uiso 1 1 calc R U . . . C8F C 0.6919(15) 0.4861(14) -0.0138(11) 0.037(4) Uani 1 1 d . U . . . H8F H 0.728247 0.479161 -0.044197 0.045 Uiso 1 1 calc R U . . . C9F C 0.6529(15) 0.4526(16) 0.0013(11) 0.032(4) Uani 1 1 d . U . . . H9F H 0.657424 0.425828 -0.021546 0.039 Uiso 1 1 calc R U . . . C10F C 0.5997(15) 0.4513(16) 0.0525(11) 0.027(3) Uani 1 1 d . U . . . C11F C 0.5618(15) 0.4059(15) 0.0657(10) 0.025(3) Uani 1 1 d . U . . . C12F C 0.5225(15) 0.3972(15) 0.1175(10) 0.023(3) Uani 1 1 d . U . . . C13F C 0.4892(15) 0.3449(14) 0.1371(10) 0.025(4) Uani 1 1 d . U . . . H13G H 0.488488 0.320477 0.114799 0.030 Uiso 1 1 calc R U . . . C14F C 0.4608(13) 0.3351(15) 0.1879(10) 0.028(4) Uani 1 1 d . U . . . H14F H 0.448720 0.295836 0.201634 0.034 Uiso 1 1 calc R U . . . C15F C 0.4458(15) 0.3799(15) 0.2256(11) 0.029(4) Uani 1 1 d . U . . . H15F H 0.420052 0.373998 0.260039 0.034 Uiso 1 1 calc R U . . . C16F C 0.4734(16) 0.4309(16) 0.2049(12) 0.029(4) Uani 1 1 d . U . . . H16E H 0.465254 0.459753 0.227547 0.034 Uiso 1 1 calc R U . . . C17F C 0.5133(15) 0.4448(15) 0.1525(11) 0.025(3) Uani 1 1 d . U . . . C18F C 0.5427(15) 0.4871(15) 0.1370(10) 0.026(3) Uani 1 1 d . U . . . C19F C 0.5876(15) 0.4938(15) 0.0891(10) 0.027(3) Uani 1 1 d . U . . . N2F N 0.6782(8) -0.1383(8) 0.1731(5) 0.022(3) Uani 1 1 d G U . . . C20F C 0.7315(9) -0.1966(6) 0.1492(6) 0.023(4) Uani 1 1 d G U . . . H20F H 0.740812 -0.243981 0.167154 0.028 Uiso 1 1 calc R U . . . C21F C 0.7708(8) -0.1840(7) 0.0985(6) 0.022(4) Uani 1 1 d G U . . . H21F H 0.806394 -0.222933 0.082503 0.026 Uiso 1 1 calc R U . . . C22F C 0.7568(9) -0.1131(8) 0.0717(5) 0.024(3) Uani 1 1 d G U . . . H22F H 0.783084 -0.104659 0.037736 0.029 Uiso 1 1 calc R U . . . C23F C 0.7035(10) -0.0548(6) 0.0956(6) 0.022(3) Uani 1 1 d G U . . . C24F C 0.6642(9) -0.0675(7) 0.1463(6) 0.022(3) Uani 1 1 d G U . . . H24F H 0.628608 -0.028479 0.162270 0.026 Uiso 1 1 calc R U . . . C25F C 0.5701(14) 0.0307(15) 0.0569(10) 0.026(4) Uani 1 1 d . U . . . H25F H 0.587879 -0.018369 0.072282 0.031 Uiso 1 1 calc R U . . . C26F C 0.5001(15) 0.0604(14) 0.0412(10) 0.027(4) Uani 1 1 d . U . . . H26F H 0.472985 0.035682 0.044139 0.032 Uiso 1 1 calc R U . . . C27F C 0.4821(15) 0.1382(15) 0.0199(11) 0.027(4) Uani 1 1 d . U . . . H27G H 0.437590 0.166398 0.009398 0.032 Uiso 1 1 calc R U . . . C28F C 0.5241(14) 0.1737(15) 0.0138(10) 0.023(3) Uani 1 1 d . U . . . H28F H 0.506725 0.223268 -0.000116 0.027 Uiso 1 1 calc R U . . . C29F C 0.5911(15) 0.1375(15) 0.0279(10) 0.021(3) Uani 1 1 d . U . . . C30F C 0.6356(15) 0.1688(14) 0.0166(11) 0.021(3) Uani 1 1 d . U . . . C31F C 0.7117(13) 0.1329(14) 0.0263(10) 0.020(3) Uani 1 1 d . U . . . C32F C 0.7568(15) 0.1610(16) 0.0105(11) 0.022(3) Uani 1 1 d . U . . . H32F H 0.743941 0.208622 -0.007886 0.027 Uiso 1 1 calc R U . . . C33F C 0.8211(14) 0.1210(14) 0.0210(11) 0.025(4) Uani 1 1 d . U . . . H33F H 0.854857 0.140758 0.005363 0.030 Uiso 1 1 calc R U . . . C34F C 0.8461(16) 0.0540(15) 0.0517(11) 0.026(4) Uani 1 1 d . U . . . H34F H 0.890570 0.032080 0.062131 0.032 Uiso 1 1 calc R U . . . C35F C 0.7959(15) 0.0196(16) 0.0671(11) 0.026(4) Uani 1 1 d . U . . . H35F H 0.810253 -0.028085 0.085654 0.032 Uiso 1 1 calc R U . . . C36F C 0.7280(16) 0.0567(16) 0.0543(11) 0.022(3) Uani 1 1 d . U . . . C37F C 0.6845(14) 0.0222(15) 0.0655(10) 0.022(3) Uani 1 1 d . U . . . C38F C 0.6112(16) 0.0614(16) 0.0529(11) 0.023(3) Uani 1 1 d . U . . . C39F C 0.5677(10) 0.3634(8) 0.0300(6) 0.024(3) Uani 1 1 d G U . . . C40F C 0.5422(10) 0.4038(6) -0.0160(6) 0.025(3) Uani 1 1 d G U . . . C41F C 0.5517(9) 0.3688(8) -0.0545(5) 0.022(3) Uani 1 1 d G U . . . C42F C 0.5867(10) 0.2933(8) -0.0471(6) 0.022(3) Uani 1 1 d G U . . . C43F C 0.6121(10) 0.2529(6) -0.0011(7) 0.022(3) Uani 1 1 d G U . . . C44F C 0.6027(10) 0.2879(8) 0.0374(5) 0.024(3) Uani 1 1 d G U . . . H44F H 0.619705 0.260800 0.068174 0.029 Uiso 1 1 calc R U . . . C8M C -0.1275(15) 0.8724(16) 0.6854(12) 0.031(4) Uani 1 1 d . U . . . H8M H -0.123196 0.841808 0.665602 0.037 Uiso 1 1 calc R U . . . N1G N 0.5541(7) 0.4709(9) 0.3556(6) 0.021(3) Uani 1 1 d G U . . . C1G C 0.5388(8) 0.4943(9) 0.4018(6) 0.024(3) Uani 1 1 d G U . . . H1G H 0.570743 0.507808 0.407552 0.029 Uiso 1 1 calc R U . . . C2G C 0.4759(9) 0.4975(10) 0.4395(5) 0.023(3) Uani 1 1 d G U . . . H2G H 0.465671 0.513176 0.470407 0.028 Uiso 1 1 calc R U . . . C3G C 0.4282(7) 0.4774(9) 0.4309(5) 0.021(3) Uani 1 1 d G U . . . H3G H 0.386067 0.479522 0.456137 0.026 Uiso 1 1 calc R U . . . C4G C 0.4434(8) 0.4540(10) 0.3847(6) 0.021(3) Uani 1 1 d G U . . . C5G C 0.5064(8) 0.4508(9) 0.3471(5) 0.024(3) Uani 1 1 d G U . . . H5G H 0.516606 0.435129 0.316155 0.028 Uiso 1 1 calc R U . . . C6G C 0.3544(14) 0.5447(14) 0.3105(11) 0.021(3) Uani 1 1 d . U . . . H6G H 0.381936 0.562718 0.317124 0.026 Uiso 1 1 calc R U . . . C7G C 0.3142(14) 0.5793(14) 0.2725(10) 0.021(4) Uani 1 1 d . U . . . H7G H 0.315164 0.623063 0.252624 0.025 Uiso 1 1 calc R U . . . C8G C 0.2688(14) 0.5543(14) 0.2594(11) 0.021(4) Uani 1 1 d . U . . . H8G H 0.245756 0.578469 0.230967 0.025 Uiso 1 1 calc R U . . . C9G C 0.2636(15) 0.4968(15) 0.2903(11) 0.021(3) Uani 1 1 d . U . . . H9G H 0.233351 0.480873 0.284894 0.026 Uiso 1 1 calc R U . . . C10G C 0.3001(16) 0.4577(15) 0.3308(11) 0.024(3) Uani 1 1 d . U . . . C11G C 0.2905(16) 0.3903(15) 0.3626(11) 0.023(3) Uani 1 1 d . U . . . C12G C 0.3299(16) 0.3496(15) 0.4054(11) 0.024(3) Uani 1 1 d . U . . . C13G C 0.3251(16) 0.2869(16) 0.4375(12) 0.027(4) Uani 1 1 d . U . . . H13H H 0.295404 0.272248 0.430037 0.032 Uiso 1 1 calc R U . . . C14G C 0.3552(13) 0.2482(15) 0.4747(11) 0.028(4) Uani 1 1 d . U . . . H14G H 0.341885 0.211730 0.497063 0.034 Uiso 1 1 calc R U . . . C15G C 0.4084(13) 0.2595(13) 0.4828(9) 0.025(4) Uani 1 1 d . U . . . H15G H 0.431970 0.229380 0.510359 0.030 Uiso 1 1 calc R U . . . C16G C 0.4306(15) 0.3197(14) 0.4481(11) 0.024(3) Uani 1 1 d . U . . . H16G H 0.470209 0.324931 0.450332 0.029 Uiso 1 1 calc R U . . . C17G C 0.3833(16) 0.3680(15) 0.4115(11) 0.022(3) Uani 1 1 d . U . . . C18G C 0.3887(16) 0.4360(15) 0.3802(11) 0.022(3) Uani 1 1 d . U . . . C19G C 0.3504(14) 0.4799(14) 0.3384(10) 0.022(3) Uani 1 1 d . U . . . N2G N 0.5277(7) -0.1029(9) 0.2309(7) 0.042(4) Uani 1 1 d G U . . . C20G C 0.4958(8) -0.1342(7) 0.2148(7) 0.049(4) Uani 1 1 d G U . . . H20G H 0.523715 -0.179849 0.205747 0.059 Uiso 1 1 calc R U . . . C21G C 0.4222(8) -0.0972(9) 0.2124(7) 0.052(4) Uani 1 1 d G U . . . H21G H 0.400904 -0.118151 0.201690 0.063 Uiso 1 1 calc R U . . . C22G C 0.3805(7) -0.0290(8) 0.2260(7) 0.049(4) Uani 1 1 d G U . . . H22G H 0.331259 -0.004261 0.224379 0.059 Uiso 1 1 calc R U . . . C23G C 0.4123(9) 0.0023(7) 0.2420(7) 0.041(3) Uani 1 1 d G U . . . C24G C 0.4859(9) -0.0347(9) 0.2445(7) 0.038(4) Uani 1 1 d G U . . . H24G H 0.507235 -0.013764 0.255183 0.046 Uiso 1 1 calc R U . . . C25G C 0.3351(13) 0.0092(13) 0.3499(7) 0.029(4) Uani 1 1 d D U . . . H25G H 0.360464 -0.035265 0.338995 0.035 Uiso 1 1 calc R U . . . C26G C 0.3024(12) 0.0100(12) 0.4022(7) 0.029(4) Uani 1 1 d D U . . . H26G H 0.309107 -0.033622 0.426036 0.035 Uiso 1 1 calc R U . . . C27G C 0.2597(12) 0.0749(11) 0.4195(9) 0.027(4) Uani 1 1 d D U . . . H27D H 0.230875 0.079147 0.453170 0.033 Uiso 1 1 calc R U . . . C28G C 0.2645(15) 0.1296(14) 0.3832(10) 0.025(3) Uani 1 1 d . U . . . H28G H 0.242728 0.172762 0.395629 0.030 Uiso 1 1 calc R U . . . C29G C 0.2956(16) 0.1375(15) 0.3293(10) 0.024(3) Uani 1 1 d . U . . . C30G C 0.2877(15) 0.2053(14) 0.2955(10) 0.022(3) Uani 1 1 d . U . . . C31G C 0.3247(15) 0.2063(14) 0.2436(10) 0.025(3) Uani 1 1 d . U . . . C32G C 0.3188(15) 0.2724(14) 0.2066(10) 0.026(4) Uani 1 1 d . U . . . H32G H 0.284545 0.314606 0.219268 0.031 Uiso 1 1 calc R U . . . C33G C 0.3543(15) 0.2835(14) 0.1567(10) 0.030(4) Uani 1 1 d . U . . . H33G H 0.349831 0.329179 0.137132 0.036 Uiso 1 1 calc R U . . . C34G C 0.3966(15) 0.2221(13) 0.1382(11) 0.032(4) Uani 1 1 d . U . . . H34G H 0.418753 0.226711 0.102665 0.039 Uiso 1 1 calc R U . . . C35G C 0.4106(14) 0.1533(14) 0.1660(10) 0.029(4) Uani 1 1 d . U . . . H35G H 0.446234 0.113329 0.151023 0.035 Uiso 1 1 calc R U . . . C36G C 0.3665(17) 0.1426(15) 0.2228(12) 0.029(3) Uani 1 1 d . U . . . C37G C 0.3694(16) 0.0780(15) 0.2588(10) 0.030(3) Uani 1 1 d . U . . . C38G C 0.3323(15) 0.0713(13) 0.3127(9) 0.027(3) Uani 1 1 d D U . . . C39G C 0.2454(9) 0.3664(10) 0.3491(8) 0.026(3) Uani 1 1 d G U . . . C40G C 0.1695(9) 0.4018(9) 0.3581(8) 0.029(3) Uani 1 1 d G U . . . C41G C 0.1305(7) 0.3745(10) 0.3458(8) 0.032(3) Uani 1 1 d G U . . . C42G C 0.1675(9) 0.3119(10) 0.3244(8) 0.027(3) Uani 1 1 d G U . . . C43G C 0.2434(9) 0.2766(8) 0.3153(7) 0.023(3) Uani 1 1 d G U . . . C44G C 0.2823(7) 0.3038(9) 0.3277(7) 0.021(3) Uani 1 1 d G U . . . H44G H 0.333112 0.280183 0.321632 0.025 Uiso 1 1 calc R U . . . C1M C 0.9939(14) -0.1096(14) 0.1057(11) 0.021(3) Uani 1 1 d . U . . . H1M H 1.023396 -0.084961 0.090510 0.025 Uiso 1 1 calc R U . . . N1H N 0.7044(8) 0.3998(8) 0.3509(6) 0.025(3) Uani 1 1 d G U . . . C1H C 0.7574(8) 0.4154(7) 0.3563(6) 0.026(3) Uani 1 1 d G U . . . H1H H 0.765189 0.455198 0.334344 0.031 Uiso 1 1 calc R U . . . C2H C 0.7988(8) 0.3716(8) 0.3944(6) 0.028(3) Uani 1 1 d G U . . . H2H H 0.834253 0.382032 0.398042 0.034 Uiso 1 1 calc R U . . . C3H C 0.7871(8) 0.3121(8) 0.4272(6) 0.028(3) Uani 1 1 d G U . . . H3H H 0.814798 0.282797 0.452731 0.034 Uiso 1 1 calc R U . . . C4H C 0.7341(9) 0.2965(8) 0.4218(6) 0.024(3) Uani 1 1 d G U . . . C5H C 0.6927(8) 0.3403(9) 0.3836(7) 0.025(3) Uani 1 1 d G U . . . H5H H 0.657215 0.329892 0.380024 0.030 Uiso 1 1 calc R U . . . C6H C 0.5994(15) 0.3138(16) 0.4970(11) 0.028(4) Uani 1 1 d . U . . . H6H H 0.608693 0.354065 0.478723 0.034 Uiso 1 1 calc R U . . . C7H C 0.5292(15) 0.3157(15) 0.5370(10) 0.027(4) Uani 1 1 d . U . . . H7H H 0.492010 0.361671 0.541017 0.033 Uiso 1 1 calc R U . . . C8H C 0.5161(16) 0.2637(14) 0.5646(11) 0.027(4) Uani 1 1 d . U . . . H8H H 0.473772 0.271648 0.590633 0.033 Uiso 1 1 calc R U . . . C9H C 0.5656(15) 0.1915(16) 0.5565(11) 0.026(4) Uani 1 1 d . U . . . H9H H 0.554273 0.152190 0.573845 0.031 Uiso 1 1 calc R U . . . C10H C 0.6381(16) 0.1821(16) 0.5180(12) 0.024(3) Uani 1 1 d . U . . . C11H C 0.6925(16) 0.1094(15) 0.5111(11) 0.022(3) Uani 1 1 d . U . . . C12H C 0.7558(15) 0.0992(15) 0.4794(11) 0.021(3) Uani 1 1 d . U . . . C13H C 0.8145(15) 0.0256(14) 0.4733(10) 0.019(3) Uani 1 1 d . U . . . H13I H 0.806182 -0.015458 0.490828 0.022 Uiso 1 1 calc R U . . . C14H C 0.8844(14) 0.0182(15) 0.4401(10) 0.022(4) Uani 1 1 d . U . . . H14H H 0.922515 -0.027546 0.436743 0.026 Uiso 1 1 calc R U . . . C15H C 0.8938(15) 0.0811(15) 0.4131(10) 0.023(4) Uani 1 1 d . U . . . H15H H 0.939728 0.075578 0.392632 0.028 Uiso 1 1 calc R U . . . C16H C 0.8447(15) 0.1448(15) 0.4145(12) 0.025(4) Uani 1 1 d . U . . . H16K H 0.854059 0.182829 0.390776 0.030 Uiso 1 1 calc R U . . . C17H C 0.7775(14) 0.1618(15) 0.4491(11) 0.023(3) Uani 1 1 d . U . . . C18H C 0.7185(16) 0.2344(15) 0.4521(11) 0.022(3) Uani 1 1 d . U . . . C19H C 0.6480(15) 0.2402(15) 0.4926(11) 0.027(3) Uani 1 1 d . U . . . N2H N 0.5814(8) -0.1682(8) 0.3243(4) 0.023(3) Uani 1 1 d G U . . . C20H C 0.5367(8) -0.2042(8) 0.3411(5) 0.023(3) Uani 1 1 d G U . . . H20H H 0.525597 -0.217068 0.316673 0.028 Uiso 1 1 calc R U . . . C21H C 0.5086(8) -0.2210(8) 0.3945(5) 0.025(3) Uani 1 1 d G U . . . H21H H 0.478659 -0.245145 0.405716 0.030 Uiso 1 1 calc R U . . . C22H C 0.5252(8) -0.2018(9) 0.4310(4) 0.027(3) Uani 1 1 d G U . . . H22H H 0.506387 -0.213084 0.466696 0.032 Uiso 1 1 calc R U . . . C23H C 0.5699(9) -0.1658(9) 0.4142(5) 0.024(3) Uani 1 1 d G U . . . C24H C 0.5981(8) -0.1490(9) 0.3608(6) 0.023(3) Uani 1 1 d G U . . . H24H H 0.627993 -0.124868 0.349591 0.027 Uiso 1 1 calc R U . . . C25H C 0.7195(15) -0.2217(14) 0.4281(11) 0.024(3) Uani 1 1 d . U . . . H25H H 0.709341 -0.241149 0.407274 0.028 Uiso 1 1 calc R U . . . C26H C 0.7974(14) -0.2526(15) 0.4334(11) 0.028(4) Uani 1 1 d . U . . . H26I H 0.834753 -0.293007 0.419703 0.033 Uiso 1 1 calc R U . . . C27H C 0.8089(17) -0.2137(15) 0.4618(11) 0.028(4) Uani 1 1 d . U . . . H27J H 0.856621 -0.226557 0.463198 0.034 Uiso 1 1 calc R U . . . C28H C 0.7542(15) -0.1600(14) 0.4865(11) 0.025(3) Uani 1 1 d . U . . . H28H H 0.764318 -0.136907 0.504549 0.030 Uiso 1 1 calc R U . . . C29H C 0.6788(16) -0.1383(15) 0.4844(11) 0.021(3) Uani 1 1 d . U . . . C30H C 0.6262(14) -0.0864(13) 0.5113(10) 0.017(3) Uani 1 1 d . U . . . C31H C 0.5477(14) -0.0515(14) 0.5097(10) 0.019(3) Uani 1 1 d . U . . . C32H C 0.4970(14) 0.0004(14) 0.5336(11) 0.020(3) Uani 1 1 d . U . . . H32H H 0.508116 0.018112 0.554964 0.024 Uiso 1 1 calc R U . . . C33H C 0.4277(15) 0.0286(15) 0.5273(11) 0.025(4) Uani 1 1 d . U . . . H33H H 0.391037 0.065833 0.544613 0.029 Uiso 1 1 calc R U . . . C34H C 0.4105(15) 0.0025(15) 0.4948(11) 0.022(4) Uani 1 1 d . U . . . H34H H 0.362710 0.024260 0.490089 0.027 Uiso 1 1 calc R U . . . C35H C 0.4570(14) -0.0489(14) 0.4722(11) 0.020(3) Uani 1 1 d . U . . . H35H H 0.442251 -0.066654 0.453168 0.024 Uiso 1 1 calc R U . . . C36H C 0.5386(13) -0.0840(14) 0.4749(10) 0.020(3) Uani 1 1 d . U . . . C37H C 0.5853(14) -0.1387(15) 0.4509(11) 0.021(3) Uani 1 1 d . U . . . C38H C 0.6616(15) -0.1656(15) 0.4523(10) 0.022(3) Uani 1 1 d . U . . . C39H C 0.6761(11) 0.0438(8) 0.5407(6) 0.022(3) Uani 1 1 d G U . . . C40H C 0.6889(11) 0.0131(10) 0.5914(7) 0.024(3) Uani 1 1 d G U . . . C41H C 0.6782(11) -0.0489(9) 0.6186(5) 0.020(3) Uani 1 1 d G U . . . C42H C 0.6547(10) -0.0802(8) 0.5950(6) 0.017(3) Uani 1 1 d G U . . . C43H C 0.6419(10) -0.0494(9) 0.5443(6) 0.018(3) Uani 1 1 d G U . . . C44H C 0.6527(10) 0.0126(9) 0.5171(5) 0.019(3) Uani 1 1 d G U . . . H44H H 0.644125 0.033151 0.483194 0.022 Uiso 1 1 calc R U . . . O1A O 0.0909(10) 1.0023(10) 0.3833(8) 0.029(3) Uani 1 1 d D U . . . C45A C 0.1473(14) 1.0194(15) 0.3843(9) 0.033(4) Uani 1 1 d D U . . . H45A H 0.193917 0.976936 0.381409 0.040 Uiso 1 1 calc R U . . . H45B H 0.136858 1.033989 0.417219 0.040 Uiso 1 1 calc R U . . . C46A C 0.1507(17) 1.0797(12) 0.3394(7) 0.037(4) Uani 1 1 d D U . . . H46A H 0.102344 1.119502 0.338996 0.045 Uiso 1 1 calc R U . . . H46B H 0.182618 1.097714 0.342613 0.045 Uiso 1 1 calc R U . . . O2A O 0.1783(12) 1.0514(10) 0.2925(6) 0.043(4) Uani 1 1 d D U . . . C47A C 0.1839(18) 1.1063(15) 0.2477(9) 0.049(6) Uani 1 1 d D U . . . H47A H 0.206787 1.085281 0.216630 0.073 Uiso 1 1 calc R U . . . H47B H 0.212670 1.126602 0.251832 0.073 Uiso 1 1 calc R U . . . H47C H 0.135848 1.143879 0.244430 0.073 Uiso 1 1 calc R U . . . O3A O 0.0529(10) 0.9351(11) 0.3392(7) 0.030(3) Uani 1 1 d D U . . . C48A C 0.1098(11) 0.9443(13) 0.2967(10) 0.039(4) Uani 1 1 d D U . . . H48A H 0.107464 0.991585 0.293853 0.047 Uiso 1 1 calc R U . . . H48B H 0.100171 0.944465 0.264414 0.047 Uiso 1 1 calc R U . . . C49A C 0.1853(11) 0.8885(10) 0.3009(14) 0.043(4) Uani 1 1 d D U . . . H49A H 0.219569 0.898821 0.269889 0.051 Uiso 1 1 calc R U . . . H49B H 0.197369 0.890313 0.331405 0.051 Uiso 1 1 calc R U . . . O4A O 0.1916(11) 0.8176(10) 0.3054(9) 0.046(4) Uani 1 1 d D U . . . C50A C 0.2625(14) 0.7626(15) 0.3121(15) 0.054(7) Uani 1 1 d D U . . . H50A H 0.259024 0.718258 0.332155 0.080 Uiso 1 1 calc R U . . . H50B H 0.282505 0.777882 0.330367 0.080 Uiso 1 1 calc R U . . . H50C H 0.293833 0.754452 0.278254 0.080 Uiso 1 1 calc R U . . . O5A O 0.0277(9) 0.8137(9) 0.3974(6) 0.034(3) Uani 1 1 d D U . . . C51A C 0.0442(15) 0.8065(13) 0.3441(7) 0.039(4) Uani 1 1 d D U . . . H51A H 0.096615 0.785411 0.330814 0.047 Uiso 1 1 calc R U . . . H51B H 0.022305 0.853532 0.322076 0.047 Uiso 1 1 calc R U . . . C52A C 0.0128(14) 0.7578(10) 0.3446(11) 0.042(4) Uani 1 1 d D U . . . H52A H -0.039329 0.779292 0.358973 0.051 Uiso 1 1 calc R U . . . H52B H 0.019660 0.753846 0.308730 0.051 Uiso 1 1 calc R U . . . O6A O 0.0453(11) 0.6868(10) 0.3747(8) 0.049(4) Uani 1 1 d D U . . . C53A C 0.1176(12) 0.6444(15) 0.3493(13) 0.047(6) Uani 1 1 d D U . . . H53A H 0.127634 0.593845 0.359976 0.070 Uiso 1 1 calc R U . . . H53B H 0.152020 0.652454 0.358956 0.070 Uiso 1 1 calc R U . . . H53C H 0.121743 0.658515 0.311857 0.070 Uiso 1 1 calc R U . . . O1B O -0.3702(11) 0.9869(10) 0.8538(7) 0.031(3) Uani 1 1 d D U . . . C45B C -0.4014(14) 1.0191(11) 0.8080(9) 0.034(4) Uani 1 1 d D U . . . H45C H -0.430631 0.995741 0.808469 0.041 Uiso 1 1 calc R U . . . H45D H -0.362633 1.011872 0.776779 0.041 Uiso 1 1 calc R U . . . C46B C -0.4479(9) 1.0982(11) 0.8064(9) 0.038(4) Uani 1 1 d D U . . . H46C H -0.427923 1.116955 0.822471 0.046 Uiso 1 1 calc R U . . . H46D H -0.447112 1.123250 0.769989 0.046 Uiso 1 1 calc R U . . . O2B O -0.5216(7) 1.1127(9) 0.8332(5) 0.038(3) Uani 1 1 d D U . . . C47B C -0.5303(14) 1.1106(15) 0.8875(6) 0.049(6) Uani 1 1 d D U . . . H47D H -0.581214 1.135950 0.902392 0.074 Uiso 1 1 calc R U . . . H47E H -0.503440 1.133568 0.890940 0.074 Uiso 1 1 calc R U . . . H47F H -0.512217 1.060962 0.905752 0.074 Uiso 1 1 calc R U . . . O3B O -0.4498(11) 0.9144(11) 0.8895(6) 0.043(3) Uani 1 1 d D U . . . C48B C -0.4842(12) 0.9086(16) 0.9437(7) 0.056(4) Uani 1 1 d D U . . . H48C H -0.493331 0.865575 0.954676 0.068 Uiso 1 1 calc R U . . . H48D H -0.531206 0.950398 0.947703 0.068 Uiso 1 1 calc R U . . . C49B C -0.4425(13) 0.9042(12) 0.9795(10) 0.062(4) Uani 1 1 d D U . . . H49C H -0.424664 0.941519 0.964858 0.074 Uiso 1 1 calc R U . . . H49D H -0.475140 0.914076 1.013119 0.074 Uiso 1 1 calc R U . . . O4B O -0.3821(10) 0.8351(10) 0.9879(8) 0.066(4) Uani 1 1 d D U . . . C50B C -0.3428(18) 0.834(2) 1.0214(14) 0.070(7) Uani 1 1 d D U . . . H50D H -0.299275 0.789504 1.023132 0.106 Uiso 1 1 calc R U . . . H50E H -0.372944 0.838408 1.055993 0.106 Uiso 1 1 calc R U . . . H50F H -0.329720 0.874452 1.007608 0.106 Uiso 1 1 calc R U . . . O5B O -0.3896(12) 0.7649(10) 0.8960(8) 0.051(4) Uani 1 1 d D U . . . C51B C -0.3756(13) 0.6912(11) 0.9210(12) 0.059(4) Uani 1 1 d D U . . . H51C H -0.357279 0.678673 0.952538 0.070 Uiso 1 1 calc R U . . . H51D H -0.338992 0.658631 0.897459 0.070 Uiso 1 1 calc R U . . . C52B C -0.4451(16) 0.684(2) 0.9349(9) 0.062(5) Uani 1 1 d D U . . . H52C H -0.438130 0.635881 0.956409 0.074 Uiso 1 1 calc R U . . . H52D H -0.482680 0.719768 0.955520 0.074 Uiso 1 1 calc R U . . . O6B O -0.4686(11) 0.6923(13) 0.8892(9) 0.068(5) Uani 1 1 d D U . . . C53B C -0.5332(16) 0.682(2) 0.8996(16) 0.080(8) Uani 1 1 d D U . . . H53D H -0.520317 0.631601 0.903515 0.121 Uiso 1 1 calc R U . . . H53E H -0.557938 0.709566 0.870814 0.121 Uiso 1 1 calc R U . . . H53F H -0.564918 0.698942 0.931366 0.121 Uiso 1 1 calc R U . . . O1C O 0.1635(9) 0.5941(9) 1.0916(7) 0.024(3) Uani 1 1 d D U . . . C45C C 0.1007(9) 0.6545(10) 1.1103(8) 0.025(3) Uani 1 1 d D U . . . H45E H 0.061291 0.640207 1.129239 0.030 Uiso 1 1 calc R U . . . H45F H 0.084565 0.693316 1.080817 0.030 Uiso 1 1 calc R U . . . C46C C 0.1186(13) 0.6809(10) 1.1457(6) 0.029(4) Uani 1 1 d D U . . . H46E H 0.162116 0.688926 1.128134 0.034 Uiso 1 1 calc R U . . . H46F H 0.078698 0.727066 1.153152 0.034 Uiso 1 1 calc R U . . . O2C O 0.1306(9) 0.6303(10) 1.1941(6) 0.039(4) Uani 1 1 d D U . . . C47C C 0.0630(12) 0.6450(15) 1.2314(9) 0.046(6) Uani 1 1 d D U . . . H47G H 0.070739 0.608929 1.263021 0.068 Uiso 1 1 calc R U . . . H47H H 0.028474 0.643546 1.216976 0.068 Uiso 1 1 calc R U . . . H47I H 0.044302 0.692277 1.239210 0.068 Uiso 1 1 calc R U . . . O3C O 0.2265(10) 0.4476(11) 1.1060(7) 0.031(3) Uani 1 1 d D U . . . C48C C 0.1783(13) 0.4441(14) 1.1561(8) 0.043(4) Uani 1 1 d D U . . . H48E H 0.134997 0.489948 1.157048 0.051 Uiso 1 1 calc R U . . . H48F H 0.202444 0.436256 1.183375 0.051 Uiso 1 1 calc R U . . . C49C C 0.1567(14) 0.3843(14) 1.1664(11) 0.054(4) Uani 1 1 d D U . . . H49E H 0.199069 0.342276 1.154414 0.065 Uiso 1 1 calc R U . . . H49F H 0.140934 0.370796 1.204092 0.065 Uiso 1 1 calc R U . . . O4C O 0.0996(12) 0.4031(11) 1.1413(9) 0.063(5) Uani 1 1 d D U . . . C50C C 0.0687(19) 0.3522(17) 1.1551(15) 0.076(8) Uani 1 1 d D U . . . H50G H 0.021308 0.376345 1.146386 0.115 Uiso 1 1 calc R U . . . H50H H 0.064151 0.332666 1.192118 0.115 Uiso 1 1 calc R U . . . H50I H 0.099974 0.313361 1.135862 0.115 Uiso 1 1 calc R U . . . O5C O 0.2413(8) 0.3775(10) 1.0331(7) 0.024(3) Uani 1 1 d D U . . . C51C C 0.3184(9) 0.3486(14) 1.0281(7) 0.025(4) Uani 1 1 d D U . . . H51E H 0.336921 0.296941 1.042781 0.030 Uiso 1 1 calc R U . . . H51F H 0.327794 0.371451 1.048623 0.030 Uiso 1 1 calc R U . . . C52C C 0.3591(14) 0.3593(13) 0.9730(7) 0.029(4) Uani 1 1 d D U . . . H52E H 0.334153 0.408783 0.955227 0.035 Uiso 1 1 calc R U . . . H52F H 0.407843 0.351207 0.972905 0.035 Uiso 1 1 calc R U . . . O6C O 0.3638(10) 0.3096(9) 0.9461(6) 0.034(4) Uani 1 1 d D U . . . C53C C 0.4025(15) 0.3119(16) 0.8929(7) 0.040(6) Uani 1 1 d D U . . . H53G H 0.415118 0.268018 0.882134 0.059 Uiso 1 1 calc R U . . . H53H H 0.446226 0.316402 0.889660 0.059 Uiso 1 1 calc R U . . . H53I H 0.372168 0.352983 0.870880 0.059 Uiso 1 1 calc R U . . . O1D O 0.6023(9) 0.5774(11) 0.6996(8) 0.036(3) Uani 1 1 d D U . . . C45D C 0.6739(11) 0.5742(18) 0.6787(9) 0.042(4) Uani 1 1 d D U . . . H45G H 0.709937 0.524122 0.685086 0.050 Uiso 1 1 calc R U . . . H45H H 0.681533 0.602009 0.696292 0.050 Uiso 1 1 calc R U . . . C46D C 0.6839(13) 0.604(2) 0.6212(9) 0.050(4) Uani 1 1 d D U . . . H46G H 0.680075 0.574169 0.602991 0.061 Uiso 1 1 calc R U . . . H46H H 0.646251 0.653085 0.614317 0.061 Uiso 1 1 calc R U . . . O2D O 0.7543(10) 0.6040(11) 0.6030(7) 0.057(4) Uani 1 1 d D U . . . C47D C 0.7606(18) 0.6393(18) 0.5492(8) 0.060(7) Uani 1 1 d D U . . . H47J H 0.801570 0.651131 0.538618 0.091 Uiso 1 1 calc R U . . . H47K H 0.716706 0.683056 0.544835 0.091 Uiso 1 1 calc R U . . . H47L H 0.767767 0.607446 0.527897 0.091 Uiso 1 1 calc R U . . . O3D O 0.6882(12) 0.4462(11) 0.6554(9) 0.046(3) Uani 1 1 d D U . . . C48D C 0.7129(14) 0.3752(12) 0.6872(11) 0.059(4) Uani 1 1 d D U . . . H48G H 0.722521 0.339712 0.667594 0.071 Uiso 1 1 calc R U . . . H48H H 0.675373 0.373006 0.718313 0.071 Uiso 1 1 calc R U . . . C49D C 0.7809(13) 0.3577(15) 0.7028(11) 0.071(4) Uani 1 1 d D U . . . H49G H 0.803551 0.306491 0.718258 0.085 Uiso 1 1 calc R U . . . H49H H 0.815513 0.368625 0.672398 0.085 Uiso 1 1 calc R U . . . O4D O 0.7601(11) 0.4014(12) 0.7403(8) 0.081(4) Uani 1 1 d D U . . . C50D C 0.8177(17) 0.405(2) 0.7526(15) 0.087(8) Uani 1 1 d D U . . . H50J H 0.799709 0.424766 0.783768 0.131 Uiso 1 1 calc R U . . . H50K H 0.836492 0.434646 0.723857 0.131 Uiso 1 1 calc R U . . . H50L H 0.856094 0.356414 0.758511 0.131 Uiso 1 1 calc R U . . . O5D O 0.6100(12) 0.3917(12) 0.6295(7) 0.039(3) Uani 1 1 d D U . . . C51D C 0.6239(14) 0.3990(16) 0.5739(8) 0.045(4) Uani 1 1 d D U . . . H51G H 0.578266 0.429956 0.561945 0.054 Uiso 1 1 calc R U . . . H51H H 0.642410 0.351529 0.565523 0.054 Uiso 1 1 calc R U . . . C52D C 0.6773(10) 0.4303(13) 0.5453(12) 0.049(4) Uani 1 1 d D U . . . H52G H 0.672980 0.449177 0.508810 0.058 Uiso 1 1 calc R U . . . H52H H 0.666754 0.470277 0.560711 0.058 Uiso 1 1 calc R U . . . O6D O 0.7501(10) 0.3759(11) 0.5482(9) 0.052(4) Uani 1 1 d D U . . . C53D C 0.8020(15) 0.4061(18) 0.5299(15) 0.060(7) Uani 1 1 d D U . . . H53J H 0.849850 0.369046 0.519442 0.090 Uiso 1 1 calc R U . . . H53K H 0.802073 0.424426 0.557664 0.090 Uiso 1 1 calc R U . . . H53L H 0.789132 0.445016 0.500404 0.090 Uiso 1 1 calc R U . . . O1E O 1.1351(11) 0.0882(10) 0.1216(7) 0.040(3) Uani 1 1 d D U . . . C45E C 1.1272(13) 0.1503(12) 0.0803(9) 0.050(4) Uani 1 1 d D U . . . H45I H 1.081571 0.191415 0.090001 0.060 Uiso 1 1 calc R U . . . H45J H 1.126728 0.140291 0.048349 0.060 Uiso 1 1 calc R U . . . C46E C 1.1899(15) 0.1671(18) 0.0719(9) 0.055(4) Uani 1 1 d D U . . . H46I H 1.234997 0.126590 0.060502 0.066 Uiso 1 1 calc R U . . . H46J H 1.185418 0.209647 0.044210 0.066 Uiso 1 1 calc R U . . . O2E O 1.1931(10) 0.1802(12) 0.1186(8) 0.060(4) Uani 1 1 d D U . . . C47E C 1.2569(14) 0.1911(19) 0.1095(14) 0.063(7) Uani 1 1 d D U . . . H47M H 1.261925 0.194753 0.141967 0.094 Uiso 1 1 calc R U . . . H47N H 1.252472 0.235195 0.084319 0.094 Uiso 1 1 calc R U . . . H47O H 1.299103 0.150792 0.096229 0.094 Uiso 1 1 calc R U . . . O3E O 1.1945(10) -0.0452(10) 0.1069(6) 0.037(3) Uani 1 1 d D U . . . C48E C 1.2150(14) -0.0246(15) 0.0515(6) 0.053(4) Uani 1 1 d D U . . . H48I H 1.268015 -0.046901 0.042238 0.064 Uiso 1 1 calc R U . . . H48J H 1.199417 0.027604 0.043625 0.064 Uiso 1 1 calc R U . . . C49E C 1.1888(10) -0.0411(17) 0.0156(9) 0.061(4) Uani 1 1 d D U . . . H49I H 1.201100 -0.015599 -0.019594 0.074 Uiso 1 1 calc R U . . . H49J H 1.215865 -0.092793 0.015276 0.074 Uiso 1 1 calc R U . . . O4E O 1.1131(9) -0.0236(11) 0.0267(7) 0.065(4) Uani 1 1 d D U . . . C50E C 1.0776(18) 0.0347(16) -0.0117(12) 0.066(7) Uani 1 1 d D U . . . H50M H 1.026426 0.046135 -0.002766 0.099 Uiso 1 1 calc R U . . . H50N H 1.098593 0.020834 -0.045514 0.099 Uiso 1 1 calc R U . . . H50O H 1.083820 0.076606 -0.012790 0.099 Uiso 1 1 calc R U . . . O5E O 1.1154(11) -0.1290(11) 0.1531(7) 0.031(3) Uani 1 1 d D U . . . C51E C 1.1408(16) -0.1634(12) 0.2012(9) 0.043(4) Uani 1 1 d D U . . . H51I H 1.098647 -0.154216 0.230162 0.052 Uiso 1 1 calc R U . . . H51J H 1.168902 -0.140747 0.203959 0.052 Uiso 1 1 calc R U . . . C52E C 1.1863(13) -0.2427(12) 0.2074(9) 0.056(4) Uani 1 1 d D U . . . H52I H 1.205784 -0.258780 0.238828 0.067 Uiso 1 1 calc R U . . . H52J H 1.154702 -0.266137 0.213349 0.067 Uiso 1 1 calc R U . . . O6E O 1.2455(11) -0.2679(11) 0.1651(8) 0.074(4) Uani 1 1 d D U . . . C53E C 1.3029(15) -0.246(2) 0.1487(15) 0.096(8) Uani 1 1 d D U . . . H53M H 1.344634 -0.283776 0.162585 0.144 Uiso 1 1 calc R U . . . H53N H 1.287059 -0.202474 0.161494 0.144 Uiso 1 1 calc R U . . . H53O H 1.316009 -0.236189 0.110988 0.144 Uiso 1 1 calc R U . . . O1F O 0.4964(8) 0.4813(10) -0.0203(7) 0.028(3) Uani 1 1 d D U . . . C45F C 0.4200(9) 0.5059(15) -0.0162(7) 0.028(4) Uani 1 1 d D U . . . H45K H 0.413622 0.480457 -0.036531 0.034 Uiso 1 1 calc R U . . . H45L H 0.399026 0.557398 -0.031305 0.034 Uiso 1 1 calc R U . . . C46F C 0.3801(14) 0.4941(14) 0.0388(7) 0.032(4) Uani 1 1 d D U . . . H46K H 0.330676 0.504061 0.039094 0.038 Uiso 1 1 calc R U . . . H46L H 0.404294 0.443796 0.055550 0.038 Uiso 1 1 calc R U . . . O2F O 0.3779(11) 0.5407(10) 0.0673(6) 0.036(4) Uani 1 1 d D U . . . C47F C 0.3342(15) 0.5320(16) 0.1187(8) 0.040(6) Uani 1 1 d D U . . . H47P H 0.326943 0.567473 0.136794 0.061 Uiso 1 1 calc R U . . . H47Q H 0.358465 0.484065 0.137927 0.061 Uiso 1 1 calc R U . . . H47R H 0.287625 0.538756 0.115850 0.061 Uiso 1 1 calc R U . . . O3F O 0.5229(10) 0.4109(10) -0.0996(7) 0.030(3) Uani 1 1 d D U . . . C48F C 0.5776(12) 0.4083(13) -0.1466(8) 0.040(4) Uani 1 1 d D U . . . H48K H 0.561392 0.404623 -0.174323 0.048 Uiso 1 1 calc R U . . . H48L H 0.621873 0.364501 -0.140818 0.048 Uiso 1 1 calc R U . . . C49F C 0.5957(14) 0.4714(13) -0.1649(11) 0.051(4) Uani 1 1 d D U . . . H49K H 0.611283 0.479235 -0.202869 0.061 Uiso 1 1 calc R U . . . H49L H 0.552128 0.514553 -0.155786 0.061 Uiso 1 1 calc R U . . . O4F O 0.6518(12) 0.4615(11) -0.1423(9) 0.063(5) Uani 1 1 d D U . . . C50F C 0.662(2) 0.5261(14) -0.1565(15) 0.074(7) Uani 1 1 d D U . . . H50P H 0.662112 0.538229 -0.125514 0.111 Uiso 1 1 calc R U . . . H50Q H 0.623829 0.565290 -0.173047 0.111 Uiso 1 1 calc R U . . . H50R H 0.708616 0.518337 -0.180516 0.111 Uiso 1 1 calc R U . . . O5F O 0.5880(9) 0.2651(9) -0.0861(7) 0.026(3) Uani 1 1 d D U . . . C51F C 0.6562(9) 0.2111(12) -0.1070(9) 0.032(4) Uani 1 1 d D U . . . H51K H 0.679703 0.175703 -0.078709 0.039 Uiso 1 1 calc R U . . . H51L H 0.688318 0.233387 -0.129740 0.039 Uiso 1 1 calc R U . . . C52F C 0.6415(13) 0.1750(10) -0.1374(7) 0.037(4) Uani 1 1 d D U . . . H52K H 0.686481 0.133711 -0.147574 0.045 Uiso 1 1 calc R U . . . H52L H 0.606420 0.156467 -0.114504 0.045 Uiso 1 1 calc R U . . . O6F O 0.6142(10) 0.2202(11) -0.1834(6) 0.041(4) Uani 1 1 d D U . . . C53F C 0.6654(13) 0.2408(15) -0.2247(9) 0.047(6) Uani 1 1 d D U . . . H53P H 0.646320 0.262658 -0.256315 0.071 Uiso 1 1 calc R U . . . H53Q H 0.710649 0.198519 -0.230637 0.071 Uiso 1 1 calc R U . . . H53R H 0.673752 0.275108 -0.215194 0.071 Uiso 1 1 calc R U . . . O1G O 0.1299(11) 0.4635(11) 0.3787(7) 0.035(3) Uani 1 1 d D U . . . C45G C 0.1186(13) 0.4493(16) 0.4346(8) 0.041(4) Uani 1 1 d D U . . . H45M H 0.109051 0.492414 0.445609 0.050 Uiso 1 1 calc R U . . . H45N H 0.163168 0.410475 0.445090 0.050 Uiso 1 1 calc R U . . . C46G C 0.0577(10) 0.4285(13) 0.4622(12) 0.046(4) Uani 1 1 d D U . . . H46M H 0.065573 0.386346 0.450659 0.055 Uiso 1 1 calc R U . . . H46N H 0.055657 0.415636 0.499804 0.055 Uiso 1 1 calc R U . . . O2G O -0.0095(10) 0.4875(10) 0.4514(9) 0.050(4) Uani 1 1 d D U . . . C47G C -0.0671(14) 0.4650(18) 0.4697(14) 0.060(7) Uani 1 1 d D U . . . H47S H -0.112199 0.505961 0.463209 0.091 Uiso 1 1 calc R U . . . H47T H -0.071602 0.445621 0.506773 0.091 Uiso 1 1 calc R U . . . H47U H -0.056411 0.428234 0.451463 0.091 Uiso 1 1 calc R U . . . O3G O 0.0578(11) 0.4117(10) 0.3502(8) 0.035(3) Uani 1 1 d D U . . . C48G C 0.0290(10) 0.4734(12) 0.3107(8) 0.044(4) Uani 1 1 d D U . . . H48M H 0.047984 0.459318 0.276621 0.053 Uiso 1 1 calc R U . . . H48N H 0.043794 0.510251 0.309302 0.053 Uiso 1 1 calc R U . . . C49G C -0.0521(10) 0.5032(11) 0.3234(11) 0.053(4) Uani 1 1 d D U . . . H49M H -0.070287 0.512493 0.359019 0.063 Uiso 1 1 calc R U . . . H49N H -0.072035 0.549185 0.299713 0.063 Uiso 1 1 calc R U . . . O4G O -0.0763(10) 0.4545(10) 0.3189(7) 0.060(4) Uani 1 1 d D U . . . C50G C -0.1033(19) 0.4765(19) 0.2724(10) 0.073(7) Uani 1 1 d D U . . . H50S H -0.123456 0.444813 0.272941 0.110 Uiso 1 1 calc R U . . . H50T H -0.064077 0.474016 0.242267 0.110 Uiso 1 1 calc R U . . . H50U H -0.140686 0.525546 0.270517 0.110 Uiso 1 1 calc R U . . . O5G O 0.1353(9) 0.2835(11) 0.3038(7) 0.030(3) Uani 1 1 d D U . . . C51G C 0.0637(10) 0.2884(16) 0.3288(8) 0.033(4) Uani 1 1 d D U . . . H51M H 0.051251 0.264585 0.311149 0.040 Uiso 1 1 calc R U . . . H51N H 0.029147 0.339305 0.324726 0.040 Uiso 1 1 calc R U . . . C52G C 0.0556(13) 0.2554(18) 0.3857(8) 0.039(4) Uani 1 1 d D U . . . H52M H 0.100068 0.212565 0.392399 0.047 Uiso 1 1 calc R U . . . H52N H 0.045687 0.289927 0.406238 0.047 Uiso 1 1 calc R U . . . O6G O -0.0040(9) 0.2363(10) 0.3997(6) 0.042(4) Uani 1 1 d D U . . . C53G C -0.0184(17) 0.2006(16) 0.4527(7) 0.050(6) Uani 1 1 d D U . . . H53S H -0.039263 0.168962 0.454364 0.075 Uiso 1 1 calc R U . . . H53T H -0.052136 0.236193 0.474169 0.075 Uiso 1 1 calc R U . . . H53U H 0.026391 0.172532 0.465186 0.075 Uiso 1 1 calc R U . . . O1H O 0.7337(9) 0.0351(10) 0.6057(6) 0.037(3) Uani 1 1 d D U . . . C45H C 0.7131(14) 0.0467(13) 0.6582(7) 0.038(4) Uani 1 1 d D U . . . H45O H 0.736183 0.001209 0.681248 0.046 Uiso 1 1 calc R U . . . H45P H 0.660497 0.063948 0.670110 0.046 Uiso 1 1 calc R U . . . C46H C 0.7353(14) 0.1008(10) 0.6606(11) 0.042(4) Uani 1 1 d D U . . . H46O H 0.731909 0.098667 0.697195 0.050 Uiso 1 1 calc R U . . . H46P H 0.786327 0.086575 0.643101 0.050 Uiso 1 1 calc R U . . . O2H O 0.6948(11) 0.1741(9) 0.6379(8) 0.046(4) Uani 1 1 d D U . . . C47H C 0.6193(11) 0.2039(17) 0.6623(14) 0.053(7) Uani 1 1 d D U . . . H47V H 0.595909 0.253829 0.645666 0.080 Uiso 1 1 calc R U . . . H47W H 0.614371 0.201189 0.698915 0.080 Uiso 1 1 calc R U . . . H47X H 0.596655 0.176827 0.658707 0.080 Uiso 1 1 calc R U . . . O3H O 0.6895(9) -0.0797(10) 0.6692(7) 0.024(3) Uani 1 1 d D U . . . C48H C 0.6319(10) -0.0885(12) 0.7110(9) 0.033(4) Uani 1 1 d D U . . . H48O H 0.640384 -0.087907 0.743479 0.040 Uiso 1 1 calc R U . . . H48P H 0.635085 -0.136273 0.714024 0.040 Uiso 1 1 calc R U . . . C49H C 0.5563(11) -0.0340(10) 0.7063(13) 0.038(4) Uani 1 1 d D U . . . H49O H 0.546285 -0.034274 0.674331 0.046 Uiso 1 1 calc R U . . . H49P H 0.521811 -0.046601 0.735932 0.046 Uiso 1 1 calc R U . . . O4H O 0.5475(10) 0.0367(9) 0.7053(9) 0.041(4) Uani 1 1 d D U . . . C50H C 0.4826(13) 0.0931(13) 0.6891(13) 0.043(6) Uani 1 1 d D U . . . H50V H 0.480513 0.139463 0.687670 0.065 Uiso 1 1 calc R U . . . H50W H 0.440877 0.088121 0.713851 0.065 Uiso 1 1 calc R U . . . H50X H 0.482605 0.090023 0.654934 0.065 Uiso 1 1 calc R U . . . O5H O 0.6543(8) -0.1489(9) 0.6216(6) 0.014(3) Uani 1 1 d D U . . . C51H C 0.5956(11) -0.1644(12) 0.6238(8) 0.018(3) Uani 1 1 d D U . . . H51O H 0.601260 -0.175918 0.590635 0.022 Uiso 1 1 calc R U . . . H51P H 0.549399 -0.122209 0.629838 0.022 Uiso 1 1 calc R U . . . C52H C 0.5957(14) -0.2270(10) 0.6671(6) 0.022(3) Uani 1 1 d D U . . . H52O H 0.564365 -0.245352 0.663390 0.027 Uiso 1 1 calc R U . . . H52P H 0.644913 -0.265783 0.664862 0.027 Uiso 1 1 calc R U . . . O6H O 0.5708(10) -0.2067(8) 0.7169(5) 0.026(3) Uani 1 1 d D U . . . C53H C 0.5678(14) -0.2652(11) 0.7593(8) 0.026(5) Uani 1 1 d D U . . . H53V H 0.554978 -0.250304 0.792151 0.039 Uiso 1 1 calc R U . . . H53W H 0.614763 -0.306290 0.756606 0.039 Uiso 1 1 calc R U . . . H53X H 0.531735 -0.278458 0.757733 0.039 Uiso 1 1 calc R U . . . C1T C 0.4519(15) 0.0884(18) 0.3613(13) 0.075(4) Uani 1 1 d D U . . . H1TA H 0.417856 0.066973 0.380316 0.090 Uiso 1 1 calc R U . . . H1TB H 0.431645 0.126253 0.332535 0.090 Uiso 1 1 calc R U . . . C2T C 0.5254(15) 0.0306(15) 0.3399(13) 0.071(4) Uani 1 1 d D U . . . H2TA H 0.520122 0.002601 0.320975 0.086 Uiso 1 1 calc R U . . . H2TB H 0.551786 -0.002021 0.367517 0.086 Uiso 1 1 calc R U . . . C3T C 0.5620(18) 0.0793(17) 0.3029(12) 0.071(4) Uani 1 1 d D U . . . H3T H 0.525717 0.115106 0.281795 0.085 Uiso 1 1 calc R U . . . C4T C 0.6269(18) 0.0404(17) 0.2627(12) 0.070(4) Uani 1 1 d D U . . . H4TA H 0.611856 0.017556 0.246081 0.084 Uiso 1 1 calc R U . . . H4TB H 0.664776 0.002029 0.280997 0.084 Uiso 1 1 calc R U . . . C5T C 0.6600(19) 0.0878(16) 0.2197(11) 0.068(4) Uani 1 1 d D U . . . H5TA H 0.708580 0.057085 0.202817 0.082 Uiso 1 1 calc R U . . . H5TB H 0.630250 0.114116 0.193245 0.082 Uiso 1 1 calc R U . . . C6T C 0.6648(16) 0.1418(13) 0.2418(9) 0.064(3) Uani 1 1 d D U . . . H6T H 0.708264 0.112325 0.257274 0.077 Uiso 1 1 calc R U . . . C7T C 0.6847(16) 0.1991(13) 0.1993(9) 0.061(3) Uani 1 1 d D U . . . H7T H 0.638363 0.232444 0.187916 0.073 Uiso 1 1 calc R U . . . C8T C 0.7387(16) 0.1840(14) 0.1473(10) 0.062(4) Uani 1 1 d D U . . . H8TA H 0.719099 0.173850 0.124886 0.074 Uiso 1 1 calc R U . . . H8TB H 0.784737 0.142917 0.153194 0.074 Uiso 1 1 calc R U . . . C9T C 0.7490(18) 0.2540(13) 0.1226(10) 0.058(4) Uani 1 1 d D U . . . H9TA H 0.800645 0.242518 0.109575 0.069 Uiso 1 1 calc R U . . . H9TB H 0.724424 0.280421 0.093241 0.069 Uiso 1 1 calc R U . . . C10T C 0.7167(18) 0.3003(14) 0.1648(8) 0.056(4) Uani 1 1 d D U . . . H10A H 0.671671 0.342318 0.157995 0.067 Uiso 1 1 calc R U . . . H10B H 0.750963 0.316725 0.166106 0.067 Uiso 1 1 calc R U . . . C11T C 0.7022(11) 0.2493(11) 0.2161(7) 0.056(3) Uani 1 1 d D U . . . C12T C 0.6412(14) 0.2805(13) 0.2616(8) 0.056(4) Uani 1 1 d D U . . . H12A H 0.655948 0.306290 0.275884 0.067 Uiso 1 1 calc R U . . . H12B H 0.598039 0.316074 0.247721 0.067 Uiso 1 1 calc R U . . . C13T C 0.6200(18) 0.2263(14) 0.3068(10) 0.060(4) Uani 1 1 d D U . . . H13J H 0.576419 0.252603 0.330718 0.072 Uiso 1 1 calc R U . . . H13K H 0.659080 0.197039 0.326105 0.072 Uiso 1 1 calc R U . . . C14T C 0.6056(15) 0.1766(14) 0.2868(9) 0.061(3) Uani 1 1 d D U . . . H14T H 0.564720 0.211219 0.269294 0.073 Uiso 1 1 calc R U . . . C15T C 0.5743(15) 0.1260(13) 0.3275(10) 0.067(4) Uani 1 1 d D U . . . C16T C 0.5047(18) 0.1656(18) 0.3618(13) 0.072(4) Uani 1 1 d D U . . . H16L H 0.472715 0.205605 0.339693 0.086 Uiso 1 1 calc R U . . . H16M H 0.514808 0.186430 0.383407 0.086 Uiso 1 1 calc R U . . . C17T C 0.4638(18) 0.1206(17) 0.3979(11) 0.075(4) Uani 1 1 d D U . . . H17A H 0.492643 0.082327 0.422648 0.089 Uiso 1 1 calc R U . . . H17B H 0.417443 0.151009 0.417395 0.089 Uiso 1 1 calc R U . . . C18T C 0.6276(18) 0.0672(18) 0.3622(13) 0.080(7) Uani 1 1 d D U . . . H18A H 0.610616 0.077295 0.397077 0.121 Uiso 1 1 calc R U . . . H18B H 0.675153 0.066773 0.347732 0.121 Uiso 1 1 calc R U . . . H18C H 0.630596 0.020563 0.363418 0.121 Uiso 1 1 calc R U . . . C19T C 0.7722(14) 0.2050(16) 0.2376(12) 0.055(6) Uani 1 1 d D U . . . H19A H 0.782024 0.236376 0.249500 0.083 Uiso 1 1 calc R U . . . H19B H 0.812303 0.183405 0.210387 0.083 Uiso 1 1 calc R U . . . H19C H 0.766329 0.167461 0.266524 0.083 Uiso 1 1 calc R U . . . C1S C 0.0023(13) 0.5791(9) 0.8919(8) 0.034(3) Uani 1 1 d D U . . . H1SA H 0.041969 0.569039 0.907155 0.041 Uiso 1 1 calc R U . . . H1SB H -0.031921 0.562728 0.919017 0.041 Uiso 1 1 calc R U . . . C2S C -0.0363(10) 0.6607(9) 0.8715(8) 0.034(3) Uani 1 1 d D U . . . H2SA H -0.055970 0.686900 0.900111 0.041 Uiso 1 1 calc R U . . . H2SB H -0.076451 0.671129 0.856465 0.041 Uiso 1 1 calc R U . . . C3S C 0.0196(11) 0.6844(12) 0.8295(7) 0.038(3) Uani 1 1 d D U . . . H3S H 0.058831 0.670736 0.847205 0.046 Uiso 1 1 calc R U . . . C4S C -0.0108(12) 0.7678(13) 0.8119(9) 0.043(3) Uani 1 1 d D U . . . H4SA H -0.047680 0.785081 0.791527 0.052 Uiso 1 1 calc R U . . . H4SB H -0.033185 0.790876 0.842346 0.052 Uiso 1 1 calc R U . . . C5S C 0.0528(11) 0.7862(13) 0.7784(8) 0.041(3) Uani 1 1 d D U . . . H5SA H 0.033441 0.838031 0.764201 0.049 Uiso 1 1 calc R U . . . H5SB H 0.084650 0.775856 0.801086 0.049 Uiso 1 1 calc R U . . . C6S C 0.0987(10) 0.7458(9) 0.7329(8) 0.039(3) Uani 1 1 d D U . . . H6S H 0.070349 0.765411 0.705436 0.047 Uiso 1 1 calc R U . . . C7S C 0.1690(10) 0.7564(10) 0.7099(8) 0.040(3) Uani 1 1 d D U . . . H7S H 0.198790 0.730336 0.736745 0.048 Uiso 1 1 calc R U . . . C8S C 0.1667(10) 0.8325(10) 0.6922(9) 0.041(3) Uani 1 1 d D U . . . H8SA H 0.156636 0.854226 0.721667 0.049 Uiso 1 1 calc R U . . . H8SB H 0.131900 0.864948 0.669742 0.049 Uiso 1 1 calc R U . . . C9S C 0.2461(10) 0.8107(12) 0.6616(10) 0.040(4) Uani 1 1 d D U . . . H9SA H 0.248062 0.849501 0.631889 0.048 Uiso 1 1 calc R U . . . H9SB H 0.275622 0.805605 0.684310 0.048 Uiso 1 1 calc R U . . . C10S C 0.2796(11) 0.7400(11) 0.6415(10) 0.044(4) Uani 1 1 d D U . . . H10C H 0.320984 0.702891 0.656939 0.052 Uiso 1 1 calc R U . . . H10D H 0.294246 0.747446 0.603487 0.052 Uiso 1 1 calc R U . . . C11S C 0.2137(10) 0.7214(9) 0.6615(7) 0.043(3) Uani 1 1 d D U . . . C12S C 0.2317(11) 0.6404(10) 0.6767(10) 0.043(3) Uani 1 1 d D U . . . H12C H 0.266323 0.616843 0.699703 0.052 Uiso 1 1 calc R U . . . H12D H 0.255560 0.619755 0.645058 0.052 Uiso 1 1 calc R U . . . C13S C 0.1659(11) 0.6229(13) 0.7041(8) 0.042(3) Uani 1 1 d D U . . . H13L H 0.182580 0.570966 0.717429 0.050 Uiso 1 1 calc R U . . . H13M H 0.135853 0.636891 0.679097 0.050 Uiso 1 1 calc R U . . . C14S C 0.1209(11) 0.6640(9) 0.7494(8) 0.040(3) Uani 1 1 d D U . . . H14S H 0.154252 0.646436 0.773221 0.048 Uiso 1 1 calc R U . . . C15S C 0.0568(10) 0.6460(13) 0.7825(7) 0.040(3) Uani 1 1 d D U . . . C16S C 0.0845(12) 0.5667(13) 0.8046(9) 0.039(3) Uani 1 1 d D U . . . H16N H 0.126185 0.552735 0.819229 0.047 Uiso 1 1 calc R U . . . H16O H 0.102579 0.541555 0.775587 0.047 Uiso 1 1 calc R U . . . C17S C 0.0323(13) 0.5381(12) 0.8468(7) 0.036(4) Uani 1 1 d D U . . . H17C H -0.007327 0.546044 0.832382 0.043 Uiso 1 1 calc R U . . . H17D H 0.058124 0.486333 0.859360 0.043 Uiso 1 1 calc R U . . . C18S C 0.0045(13) 0.6642(15) 0.7478(10) 0.048(6) Uani 1 1 d D U . . . H18D H 0.031983 0.644923 0.716271 0.072 Uiso 1 1 calc R U . . . H18E H -0.021987 0.716040 0.738853 0.072 Uiso 1 1 calc R U . . . H18F H -0.029276 0.643056 0.766585 0.072 Uiso 1 1 calc R U . . . C19S C 0.1746(14) 0.7530(14) 0.6155(9) 0.048(5) Uani 1 1 d D U . . . H19D H 0.207380 0.731034 0.585803 0.072 Uiso 1 1 calc R U . . . H19E H 0.159548 0.804595 0.606143 0.072 Uiso 1 1 calc R U . . . H19F H 0.132509 0.743033 0.625564 0.072 Uiso 1 1 calc R U . . . N1N N -0.5893(10) 0.6690(18) 0.3821(11) 0.084(6) Uani 1 1 d D U . . . O1N O -0.5308(11) 0.6584(15) 0.3888(11) 0.100(7) Uani 1 1 d D U . . . O2N O -0.6459(11) 0.6998(15) 0.4124(9) 0.100(7) Uani 1 1 d D U . . . O3N O -0.5903(13) 0.6395(15) 0.3510(10) 0.078(7) Uani 1 1 d D U . . . N1O N 0.1414(11) 1.1475(12) 0.8875(9) 0.080(5) Uani 1 1 d D U . . . O1O O 0.1474(12) 1.1618(11) 0.9251(7) 0.080(5) Uani 1 1 d D U . . . O2O O 0.0881(11) 1.1874(13) 0.8674(9) 0.105(7) Uani 1 1 d D U . . . O3O O 0.1919(10) 1.0973(10) 0.8673(7) 0.071(5) Uani 1 1 d D U . . . N1P N -0.1627(13) 1.2195(18) 0.8421(10) 0.114(7) Uani 1 1 d D U . . . O1P O -0.1467(17) 1.2135(19) 0.8829(9) 0.115(9) Uani 1 1 d D U . . . O2P O -0.1140(15) 1.1941(17) 0.8055(10) 0.125(8) Uani 1 1 d D U . . . O3P O -0.2227(13) 1.2661(17) 0.8330(12) 0.120(8) Uani 1 1 d D U . . . N1Q N -0.1141(9) 0.6395(15) 0.1779(6) 0.061(5) Uani 1 1 d D U . . . O1Q O -0.0675(10) 0.6254(13) 0.2014(7) 0.077(5) Uani 1 1 d D U . . . O2Q O -0.1015(11) 0.6519(13) 0.1301(6) 0.073(6) Uani 1 1 d D U . . . O3Q O -0.1746(8) 0.6432(11) 0.2029(7) 0.061(5) Uani 1 1 d D U . . . N1R N -0.2711(10) 0.5844(14) 0.4195(7) 0.095(6) Uani 1 1 d D U . . . O1R O -0.2108(11) 0.5545(14) 0.3922(9) 0.112(7) Uani 1 1 d D U . . . O2R O -0.3210(12) 0.6317(14) 0.3975(9) 0.103(7) Uani 1 1 d D U . . . O3R O -0.2752(12) 0.5847(13) 0.4652(7) 0.093(6) Uani 1 1 d D U . . . N1M N 0.3208(10) 0.1882(14) 0.6342(8) 0.059(5) Uani 1 1 d D U . . . O1M O 0.3539(12) 0.1635(13) 0.5941(7) 0.079(6) Uani 1 1 d D U . . . O2M O 0.3440(11) 0.2181(12) 0.6505(8) 0.055(5) Uani 1 1 d D U . . . O3M O 0.2640(9) 0.1823(12) 0.6588(8) 0.069(5) Uani 1 1 d D U . . . O2W O 0.7865(12) 0.2351(12) 0.6257(9) 0.046(6) Uiso 1 1 d . . . . . O3W O 0.1101(8) 1.1446(8) 0.7698(6) 0.034(4) Uiso 1 1 d . . . . . O4W O -0.3816(16) 0.6015(16) 0.3235(11) 0.081(9) Uiso 1 1 d . . . . . O6W O -0.0178(8) 0.5088(8) 0.0967(6) 0.036(4) Uiso 1 1 d . . . . . O7W O 0.3816(16) -0.0182(16) 0.0777(12) 0.086(9) Uiso 1 1 d . . . . . O8W O 1.338(4) -0.173(4) 0.181(3) 0.24(3) Uiso 1 1 d . . . . . O9W O 1.2752(18) -0.0309(18) 0.1662(13) 0.100(10) Uiso 1 1 d . . . . . O10W O 0.1069(16) 1.2580(15) 0.6881(11) 0.080(8) Uiso 1 1 d . . . . . O11W O 0.3566(17) 0.8867(16) 0.9404(12) 0.088(9) Uiso 1 1 d . . . . . O15W O -0.5286(14) 0.8643(14) 0.8501(10) 0.074(7) Uiso 1 1 d . . . . . O16W O -0.383(4) 0.684(4) 1.134(3) 0.24(3) Uiso 1 1 d . . . . . O17W O -0.663(3) 1.068(3) 0.9827(19) 0.154(17) Uiso 1 1 d . . . . . O18W O -0.6143(16) 0.7879(15) 1.0225(11) 0.088(8) Uiso 1 1 d . . . . . O19W O -0.4201(12) 0.6349(12) 0.5288(8) 0.070(6) Uiso 1 1 d . . . . . O20W O -0.5887(13) 1.0302(13) 0.8289(9) 0.063(6) Uiso 1 1 d . . . . . O21W O 0.4429(8) 0.6351(8) 0.0461(6) 0.038(4) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1A 0.021(4) 0.023(4) 0.023(4) -0.002(4) -0.007(4) -0.008(3) C1A 0.024(5) 0.027(5) 0.025(5) -0.005(4) -0.007(4) -0.011(4) C2A 0.029(5) 0.030(5) 0.029(5) -0.003(4) -0.005(4) -0.013(4) C3A 0.029(5) 0.027(5) 0.029(5) -0.004(4) -0.005(4) -0.013(4) C4A 0.025(4) 0.026(4) 0.025(4) -0.003(3) -0.006(3) -0.009(3) C5A 0.022(4) 0.021(4) 0.023(4) -0.004(4) -0.006(4) -0.010(4) C6A 0.027(5) 0.025(5) 0.024(5) -0.002(4) -0.004(4) -0.014(4) C7A 0.025(5) 0.026(5) 0.025(5) -0.001(4) -0.004(4) -0.014(4) C8A 0.027(5) 0.028(5) 0.027(5) -0.001(4) -0.004(4) -0.011(4) C9A 0.026(5) 0.025(5) 0.023(5) -0.005(4) -0.005(4) -0.012(4) C10A 0.026(4) 0.025(4) 0.021(4) -0.004(3) -0.005(3) -0.011(3) C11A 0.026(4) 0.026(4) 0.022(4) -0.003(3) -0.005(3) -0.010(3) C12A 0.027(4) 0.025(4) 0.023(4) -0.003(3) -0.007(3) -0.011(3) C13A 0.028(5) 0.028(5) 0.026(5) -0.004(4) -0.007(4) -0.010(4) C14A 0.028(5) 0.029(5) 0.028(5) -0.004(4) -0.005(4) -0.010(4) C15A 0.031(5) 0.028(5) 0.028(5) -0.005(4) -0.004(4) -0.009(4) C16A 0.032(5) 0.027(5) 0.027(5) -0.004(4) -0.004(4) -0.009(4) C17A 0.027(4) 0.026(4) 0.023(4) -0.003(3) -0.006(3) -0.009(3) C18A 0.025(4) 0.024(4) 0.022(4) -0.002(3) -0.006(3) -0.010(3) C19A 0.027(4) 0.024(4) 0.022(4) -0.002(3) -0.005(3) -0.012(3) N2A 0.029(5) 0.028(5) 0.030(5) -0.004(4) -0.002(4) -0.014(4) C20A 0.033(5) 0.032(5) 0.035(5) -0.002(4) -0.008(4) -0.015(4) C21A 0.032(5) 0.031(5) 0.035(5) -0.002(4) -0.010(4) -0.016(4) C22A 0.029(5) 0.028(5) 0.030(5) -0.001(4) -0.010(4) -0.013(4) C23A 0.028(4) 0.024(4) 0.027(4) 0.000(3) -0.008(3) -0.012(3) C24A 0.026(5) 0.025(5) 0.026(5) -0.003(4) -0.004(4) -0.012(4) C25A 0.025(5) 0.026(5) 0.023(5) 0.002(4) -0.008(4) -0.009(4) C26A 0.026(5) 0.026(5) 0.023(5) -0.001(4) -0.006(4) -0.007(4) C27A 0.025(5) 0.024(5) 0.023(5) -0.001(4) -0.007(4) -0.009(4) C28A 0.025(5) 0.024(5) 0.020(5) -0.002(4) -0.007(4) -0.010(4) C29A 0.024(4) 0.024(4) 0.020(4) 0.000(3) -0.007(3) -0.011(3) C30A 0.024(4) 0.022(4) 0.020(4) -0.002(3) -0.007(3) -0.010(3) C31A 0.024(4) 0.022(4) 0.020(4) -0.001(3) -0.009(3) -0.009(3) C32A 0.024(5) 0.022(5) 0.021(5) -0.002(4) -0.006(4) -0.009(4) C33A 0.027(5) 0.022(5) 0.023(5) -0.003(4) -0.007(4) -0.008(4) C34A 0.028(5) 0.022(5) 0.023(5) -0.004(4) -0.007(4) -0.007(4) C35A 0.026(5) 0.022(5) 0.023(5) -0.002(4) -0.009(4) -0.008(4) C36A 0.024(4) 0.021(4) 0.023(4) -0.001(3) -0.009(3) -0.011(3) C37A 0.026(4) 0.021(4) 0.023(4) -0.001(3) -0.010(3) -0.011(3) C38A 0.024(4) 0.023(4) 0.021(4) 0.000(3) -0.009(3) -0.011(3) C39A 0.025(4) 0.026(4) 0.023(4) -0.003(3) -0.005(3) -0.011(3) C40A 0.027(4) 0.026(4) 0.025(4) -0.004(3) -0.006(3) -0.011(3) C41A 0.029(4) 0.027(4) 0.023(4) -0.004(3) -0.010(3) -0.010(3) C42A 0.031(4) 0.025(4) 0.025(4) -0.005(3) -0.009(3) -0.013(3) C43A 0.026(4) 0.022(4) 0.022(4) -0.003(3) -0.006(3) -0.010(3) C44A 0.024(4) 0.023(4) 0.021(4) -0.003(4) -0.004(4) -0.012(3) Pd01 0.0282(11) 0.0112(10) 0.0237(12) -0.0095(9) -0.0128(9) 0.0073(9) N1B 0.031(5) 0.025(5) 0.024(5) -0.005(4) -0.005(4) -0.010(4) C1B 0.030(5) 0.024(5) 0.025(5) -0.005(4) -0.005(4) -0.012(4) C2B 0.029(5) 0.024(5) 0.024(5) -0.005(4) -0.006(4) -0.010(4) C3B 0.029(5) 0.027(5) 0.024(5) -0.004(4) -0.006(4) -0.009(4) C4B 0.030(4) 0.027(4) 0.024(4) -0.003(3) -0.005(3) -0.008(3) C5B 0.032(5) 0.029(5) 0.024(5) -0.005(4) -0.006(4) -0.009(4) C6B 0.029(5) 0.027(5) 0.027(5) -0.005(4) -0.004(4) -0.012(4) C7B 0.032(5) 0.031(5) 0.027(5) -0.007(4) -0.004(4) -0.012(4) C9B 0.030(5) 0.026(5) 0.026(5) -0.005(4) -0.007(4) -0.011(4) C10B 0.027(4) 0.026(4) 0.025(4) -0.003(3) -0.007(3) -0.009(3) C11B 0.024(4) 0.024(4) 0.023(4) -0.004(3) -0.006(3) -0.008(3) C12B 0.022(4) 0.023(4) 0.021(4) -0.003(3) -0.005(3) -0.008(3) C13B 0.022(5) 0.023(5) 0.022(5) -0.002(4) -0.005(4) -0.008(4) C14B 0.022(5) 0.023(5) 0.019(5) -0.003(4) -0.004(4) -0.008(4) C15B 0.024(5) 0.025(5) 0.021(5) -0.004(4) -0.005(4) -0.009(4) C16B 0.024(5) 0.024(5) 0.020(5) -0.003(4) -0.006(4) -0.009(4) C17B 0.022(4) 0.024(4) 0.020(4) -0.003(3) -0.006(3) -0.009(3) C18B 0.025(4) 0.025(4) 0.022(4) -0.002(3) -0.006(3) -0.009(3) C19B 0.026(4) 0.025(4) 0.024(4) -0.004(3) -0.007(3) -0.011(3) N2B 0.030(5) 0.026(4) 0.029(5) -0.002(4) -0.010(4) -0.013(4) C20B 0.034(5) 0.028(5) 0.034(5) -0.001(4) -0.009(4) -0.013(4) C21B 0.035(5) 0.033(5) 0.039(5) 0.000(4) -0.008(4) -0.015(4) C22B 0.033(5) 0.031(5) 0.036(5) -0.002(4) -0.007(4) -0.013(4) C23B 0.030(4) 0.028(4) 0.030(4) -0.003(3) -0.007(3) -0.013(3) C24B 0.030(5) 0.025(5) 0.030(5) -0.005(4) -0.008(4) -0.014(4) C25B 0.035(5) 0.031(5) 0.032(5) -0.001(4) -0.007(4) -0.013(4) C26B 0.037(5) 0.032(5) 0.034(5) -0.003(4) -0.006(4) -0.015(4) C27B 0.036(5) 0.034(5) 0.032(5) -0.004(4) -0.004(4) -0.013(4) C28B 0.031(5) 0.029(5) 0.031(5) -0.003(4) -0.005(4) -0.014(4) C29B 0.027(4) 0.027(4) 0.029(4) -0.002(3) -0.005(3) -0.013(3) C30B 0.027(4) 0.027(4) 0.029(4) -0.003(3) -0.004(3) -0.013(3) C31B 0.025(4) 0.026(4) 0.028(4) -0.003(3) -0.004(3) -0.012(3) C32B 0.025(5) 0.026(5) 0.027(5) -0.003(4) -0.003(4) -0.011(4) C33B 0.026(5) 0.030(5) 0.027(5) -0.003(4) -0.005(4) -0.010(4) C34B 0.026(5) 0.030(5) 0.027(5) -0.004(4) -0.005(4) -0.012(4) C35B 0.026(5) 0.029(5) 0.028(5) -0.004(4) -0.004(4) -0.013(4) C36B 0.026(4) 0.026(4) 0.028(4) -0.004(3) -0.005(3) -0.013(3) C37B 0.027(4) 0.026(4) 0.029(4) -0.004(3) -0.007(3) -0.016(3) C38B 0.030(4) 0.027(4) 0.030(4) -0.003(3) -0.006(3) -0.013(3) C39B 0.027(4) 0.026(4) 0.025(4) -0.004(3) -0.004(3) -0.009(3) C40B 0.029(4) 0.028(4) 0.029(4) -0.007(3) -0.006(3) -0.009(3) C41B 0.033(4) 0.035(4) 0.037(4) -0.008(3) -0.004(3) -0.014(3) C42B 0.036(4) 0.035(4) 0.040(4) -0.007(3) -0.005(3) -0.018(3) C43B 0.031(4) 0.029(4) 0.030(4) -0.003(3) -0.004(3) -0.013(3) C44B 0.027(4) 0.027(4) 0.027(4) -0.003(4) -0.005(4) -0.010(4) Pd02 0.0278(12) 0.0186(11) 0.0217(12) 0.0031(9) -0.0080(9) -0.0113(10) N1C 0.033(5) 0.026(5) 0.026(5) -0.005(4) -0.008(4) -0.009(4) C1C 0.037(5) 0.026(5) 0.029(5) -0.008(4) -0.010(4) -0.011(4) C2C 0.036(5) 0.028(5) 0.030(5) -0.007(4) -0.009(4) -0.012(4) C3C 0.035(5) 0.027(5) 0.028(5) -0.005(4) -0.008(4) -0.011(4) C4C 0.031(4) 0.026(4) 0.024(4) -0.004(3) -0.008(3) -0.009(3) C5C 0.031(5) 0.026(5) 0.023(5) -0.005(4) -0.010(4) -0.009(4) C6C 0.025(5) 0.023(5) 0.022(5) -0.002(4) -0.004(4) -0.007(4) C7C 0.026(5) 0.023(5) 0.022(5) -0.001(4) -0.004(4) -0.006(4) C8C 0.023(5) 0.018(5) 0.020(5) -0.001(4) -0.005(4) -0.009(4) C9C 0.022(4) 0.020(4) 0.016(4) -0.001(4) -0.005(4) -0.006(4) C10C 0.023(4) 0.019(4) 0.014(4) -0.001(3) -0.004(3) -0.007(3) C11C 0.022(4) 0.018(4) 0.015(4) -0.003(3) -0.004(3) -0.006(3) C12C 0.025(4) 0.021(4) 0.018(4) -0.004(3) -0.005(3) -0.007(3) C13C 0.026(5) 0.024(5) 0.020(5) -0.003(4) -0.005(4) -0.006(4) C14C 0.028(5) 0.026(5) 0.024(5) -0.004(4) -0.006(4) -0.008(4) C15C 0.026(5) 0.023(5) 0.024(5) -0.004(4) -0.005(4) -0.012(4) C16C 0.027(5) 0.022(5) 0.022(5) -0.003(4) -0.005(4) -0.009(4) C17C 0.027(4) 0.022(4) 0.020(4) -0.003(3) -0.005(3) -0.007(3) C18C 0.027(4) 0.023(4) 0.020(4) -0.004(3) -0.007(3) -0.008(3) C19C 0.026(4) 0.023(4) 0.018(4) -0.003(3) -0.005(3) -0.005(3) N2C 0.032(4) 0.024(4) 0.024(5) -0.003(4) -0.006(4) -0.010(4) C20C 0.031(5) 0.024(5) 0.027(5) -0.004(4) -0.006(4) -0.012(4) C21C 0.031(5) 0.026(5) 0.029(5) -0.003(4) -0.005(4) -0.012(4) C22C 0.030(5) 0.027(5) 0.028(5) -0.003(4) -0.008(4) -0.010(4) C23C 0.029(4) 0.025(4) 0.027(4) -0.004(3) -0.008(3) -0.010(3) C24C 0.030(5) 0.025(5) 0.026(5) -0.001(4) -0.007(4) -0.010(4) C25C 0.025(5) 0.027(5) 0.025(5) -0.004(4) -0.005(4) -0.009(4) C26C 0.027(5) 0.031(5) 0.027(5) -0.003(4) -0.003(4) -0.009(4) C27C 0.026(5) 0.028(5) 0.026(5) -0.005(4) -0.004(4) -0.008(4) C28C 0.024(5) 0.025(5) 0.025(5) -0.006(4) -0.007(4) -0.008(4) C29C 0.021(4) 0.020(4) 0.021(4) -0.003(3) -0.006(3) -0.007(3) C30C 0.021(4) 0.019(4) 0.020(4) -0.001(3) -0.007(3) -0.008(3) C31C 0.023(4) 0.023(4) 0.021(4) -0.001(3) -0.007(3) -0.008(3) C32C 0.027(5) 0.027(5) 0.025(5) -0.001(4) -0.005(4) -0.011(4) C33C 0.028(5) 0.026(5) 0.027(5) 0.002(4) -0.002(4) -0.013(4) C34C 0.029(5) 0.026(5) 0.031(5) 0.001(4) -0.004(4) -0.015(4) C35C 0.030(5) 0.025(5) 0.028(5) 0.000(4) -0.007(4) -0.012(4) C36C 0.025(4) 0.020(4) 0.023(4) 0.001(3) -0.005(3) -0.010(3) C37C 0.025(4) 0.021(4) 0.024(4) -0.002(3) -0.007(3) -0.009(3) C38C 0.022(4) 0.021(4) 0.022(4) -0.003(3) -0.007(3) -0.009(3) C39C 0.020(4) 0.020(4) 0.018(4) -0.002(3) -0.005(3) -0.005(3) C40C 0.024(4) 0.022(4) 0.019(4) -0.004(3) -0.006(3) -0.006(3) C41C 0.026(4) 0.023(4) 0.021(4) -0.001(3) -0.008(3) -0.005(3) C42C 0.022(4) 0.018(4) 0.022(4) 0.000(3) -0.008(3) -0.005(3) C43C 0.019(4) 0.017(4) 0.019(4) 0.000(3) -0.004(3) -0.007(3) C44C 0.018(4) 0.019(4) 0.017(4) -0.001(4) -0.005(4) -0.005(3) Pd03 0.0296(12) 0.0124(11) 0.0286(12) -0.0007(9) -0.0173(10) -0.0002(9) N1D 0.029(4) 0.017(4) 0.023(4) -0.009(3) -0.010(3) -0.005(3) C1D 0.031(4) 0.021(4) 0.027(4) -0.008(4) -0.010(4) -0.009(3) C2D 0.032(4) 0.025(4) 0.030(4) -0.009(4) -0.011(4) -0.007(4) C3D 0.029(4) 0.025(4) 0.029(4) -0.008(4) -0.011(4) -0.008(3) C4D 0.026(4) 0.022(4) 0.025(4) -0.004(3) -0.010(3) -0.007(3) C5D 0.023(4) 0.018(4) 0.020(4) -0.004(4) -0.007(4) -0.007(3) C6D 0.031(5) 0.034(5) 0.029(5) -0.006(4) -0.006(4) -0.009(4) C7D 0.033(5) 0.036(5) 0.030(5) -0.006(4) -0.006(4) -0.011(4) C8D 0.033(5) 0.034(5) 0.029(5) -0.002(4) -0.005(4) -0.011(4) C9D 0.028(5) 0.027(5) 0.023(5) -0.004(4) -0.006(4) -0.011(4) C10D 0.024(4) 0.025(4) 0.022(4) -0.003(3) -0.007(3) -0.010(3) C11D 0.023(4) 0.024(4) 0.025(4) -0.001(3) -0.007(3) -0.012(3) C12D 0.023(4) 0.027(4) 0.026(4) 0.001(3) -0.009(3) -0.011(3) C13D 0.026(5) 0.030(5) 0.027(5) 0.002(4) -0.011(4) -0.013(4) C14D 0.025(5) 0.032(5) 0.028(5) 0.001(4) -0.010(4) -0.013(4) C15D 0.026(5) 0.028(5) 0.031(5) 0.002(4) -0.010(4) -0.011(4) C16D 0.026(5) 0.025(5) 0.030(5) 0.000(4) -0.011(4) -0.011(4) C17D 0.024(4) 0.025(4) 0.027(4) 0.000(3) -0.011(3) -0.010(3) C18D 0.025(4) 0.024(4) 0.024(4) -0.004(3) -0.011(3) -0.008(3) C19D 0.025(4) 0.027(4) 0.024(4) -0.005(3) -0.008(3) -0.009(3) N2D 0.026(4) 0.022(4) 0.024(4) -0.005(4) -0.009(4) -0.008(4) C20D 0.027(5) 0.024(5) 0.027(5) -0.005(4) -0.009(4) -0.009(4) C21D 0.030(5) 0.026(5) 0.028(5) -0.005(4) -0.008(4) -0.009(4) C22D 0.029(5) 0.027(5) 0.027(5) -0.006(4) -0.007(4) -0.007(4) C23D 0.025(4) 0.024(4) 0.025(4) -0.003(3) -0.007(3) -0.008(3) C24D 0.028(5) 0.024(5) 0.025(5) -0.005(4) -0.008(4) -0.007(4) C25D 0.029(5) 0.024(5) 0.025(5) -0.007(4) -0.007(4) -0.010(4) C26D 0.028(5) 0.025(5) 0.024(5) -0.005(4) -0.009(4) -0.010(4) C27D 0.030(5) 0.025(5) 0.026(5) -0.003(4) -0.005(4) -0.012(4) C28D 0.030(5) 0.025(5) 0.026(5) -0.006(4) -0.006(4) -0.011(4) C29D 0.027(4) 0.023(4) 0.024(4) -0.005(3) -0.003(3) -0.010(3) C30D 0.027(4) 0.026(4) 0.025(4) -0.008(3) -0.004(3) -0.010(3) C31D 0.024(4) 0.025(4) 0.024(4) -0.006(3) -0.004(3) -0.009(3) C32D 0.025(5) 0.026(5) 0.026(5) -0.006(4) -0.005(4) -0.009(4) C33D 0.026(5) 0.025(5) 0.027(5) -0.004(4) -0.006(4) -0.008(4) C34D 0.026(5) 0.025(5) 0.029(5) -0.003(4) -0.005(4) -0.008(4) C35D 0.024(5) 0.022(5) 0.027(5) -0.006(4) -0.005(4) -0.009(4) C36D 0.022(4) 0.022(4) 0.025(4) -0.005(3) -0.005(3) -0.009(3) C37D 0.024(4) 0.023(4) 0.025(4) -0.004(3) -0.005(3) -0.009(3) C38D 0.026(4) 0.024(4) 0.025(4) -0.006(3) -0.005(3) -0.009(3) C39D 0.029(4) 0.028(4) 0.028(4) -0.005(3) -0.005(3) -0.011(3) C40D 0.032(4) 0.034(4) 0.035(4) -0.007(3) -0.008(3) -0.014(3) C41D 0.034(4) 0.037(4) 0.039(4) -0.008(3) -0.007(3) -0.014(3) C42D 0.034(4) 0.033(4) 0.035(4) -0.010(3) -0.006(3) -0.014(3) C43D 0.029(4) 0.029(4) 0.029(4) -0.007(3) -0.005(3) -0.012(3) C44D 0.028(4) 0.028(4) 0.027(4) -0.005(4) -0.006(4) -0.010(4) Pd04 0.0269(11) 0.0189(11) 0.0137(11) 0.0084(8) -0.0057(9) -0.0122(9) N1E 0.030(4) 0.020(4) 0.028(4) 0.000(3) -0.012(3) -0.009(3) C1E 0.035(5) 0.027(5) 0.034(5) -0.002(4) -0.009(4) -0.013(4) C2E 0.035(5) 0.032(5) 0.037(5) -0.001(4) -0.007(4) -0.015(4) C3E 0.032(5) 0.028(5) 0.034(5) 0.000(4) -0.005(4) -0.015(4) C4E 0.029(4) 0.025(4) 0.029(4) -0.002(3) -0.005(3) -0.014(3) C5E 0.029(4) 0.020(4) 0.029(4) -0.002(4) -0.008(4) -0.011(4) C6E 0.025(5) 0.026(5) 0.028(5) -0.003(4) -0.006(4) -0.011(4) C7E 0.023(5) 0.027(5) 0.026(5) -0.001(4) -0.007(4) -0.013(4) C8E 0.024(5) 0.028(5) 0.026(5) -0.001(4) -0.005(4) -0.009(4) C9E 0.025(5) 0.025(5) 0.027(5) -0.001(4) -0.004(4) -0.010(4) C10E 0.024(4) 0.023(4) 0.027(4) -0.002(3) -0.003(3) -0.012(3) C11E 0.025(4) 0.025(4) 0.027(4) 0.000(3) -0.003(3) -0.013(3) C12E 0.026(4) 0.027(4) 0.028(4) -0.001(3) -0.004(3) -0.013(3) C13E 0.029(5) 0.028(5) 0.030(5) -0.003(4) -0.004(4) -0.015(4) C14E 0.033(5) 0.030(5) 0.029(5) -0.005(4) -0.006(4) -0.014(4) C15E 0.034(5) 0.029(5) 0.029(5) -0.003(4) -0.007(4) -0.013(4) C16E 0.033(5) 0.028(5) 0.028(5) -0.001(4) -0.005(4) -0.011(4) C17E 0.029(4) 0.026(4) 0.028(4) -0.002(3) -0.004(3) -0.013(3) C18E 0.026(4) 0.024(4) 0.028(4) -0.003(3) -0.004(3) -0.015(3) C19E 0.025(4) 0.023(4) 0.027(4) -0.003(3) -0.004(3) -0.012(3) N2E 0.024(4) 0.018(4) 0.017(4) 0.002(3) -0.003(3) -0.009(3) C20E 0.024(4) 0.018(4) 0.017(4) 0.000(4) -0.005(4) -0.006(4) C21E 0.024(5) 0.020(5) 0.018(5) -0.001(4) -0.007(4) -0.005(4) C22E 0.023(4) 0.021(4) 0.019(5) -0.002(4) -0.006(4) -0.006(4) C23E 0.023(4) 0.021(4) 0.018(4) -0.001(3) -0.003(3) -0.008(3) C24E 0.023(4) 0.021(4) 0.020(4) -0.001(4) -0.003(4) -0.010(3) C25E 0.020(4) 0.020(5) 0.017(4) -0.001(4) -0.004(4) -0.009(4) C26E 0.020(5) 0.021(5) 0.016(5) 0.000(4) -0.005(4) -0.007(4) C27E 0.018(5) 0.019(5) 0.015(5) 0.002(4) -0.004(4) -0.006(4) C29E 0.018(4) 0.019(4) 0.016(4) 0.001(3) -0.005(3) -0.005(3) C30E 0.018(4) 0.018(4) 0.017(4) -0.001(3) -0.004(3) -0.007(3) C31E 0.020(4) 0.020(4) 0.019(4) -0.003(3) -0.006(3) -0.009(3) C32E 0.025(5) 0.023(5) 0.022(4) -0.005(4) -0.006(4) -0.011(4) C33E 0.028(5) 0.027(5) 0.024(5) -0.005(4) -0.005(4) -0.011(4) C34E 0.029(5) 0.029(5) 0.023(5) -0.005(4) -0.004(4) -0.009(4) C35E 0.027(5) 0.027(5) 0.024(5) -0.004(4) -0.004(4) -0.010(4) C36E 0.023(4) 0.023(4) 0.020(4) -0.003(3) -0.005(3) -0.008(3) C37E 0.019(4) 0.021(4) 0.018(4) 0.000(3) -0.005(3) -0.009(3) C38E 0.019(4) 0.020(4) 0.017(4) 0.001(3) -0.005(3) -0.008(3) C39E 0.027(4) 0.026(4) 0.026(4) -0.002(3) -0.005(3) -0.011(3) C40E 0.030(4) 0.032(4) 0.034(4) -0.004(3) -0.005(3) -0.015(3) C41E 0.028(4) 0.033(4) 0.034(4) -0.007(3) -0.003(3) -0.012(3) C42E 0.026(4) 0.027(4) 0.025(4) -0.006(3) -0.006(3) -0.008(3) C43E 0.019(4) 0.022(4) 0.019(4) -0.002(3) -0.004(3) -0.008(3) C44E 0.021(4) 0.023(4) 0.022(4) 0.000(4) -0.005(4) -0.010(3) N1F 0.031(4) 0.021(4) 0.024(4) -0.005(3) -0.012(3) -0.007(3) C1F 0.032(5) 0.023(4) 0.026(5) -0.003(4) -0.010(4) -0.009(4) C2F 0.033(5) 0.025(5) 0.029(5) -0.003(4) -0.007(4) -0.009(4) C3F 0.031(5) 0.028(5) 0.028(5) -0.002(4) -0.007(4) -0.010(4) C4F 0.029(4) 0.024(4) 0.026(4) -0.004(3) -0.008(3) -0.010(3) C5F 0.027(4) 0.023(4) 0.024(4) -0.005(4) -0.010(4) -0.009(3) C6F 0.033(5) 0.029(5) 0.032(5) -0.002(4) -0.007(4) -0.014(4) C7F 0.035(5) 0.035(5) 0.036(5) -0.001(4) -0.005(4) -0.015(4) C8F 0.034(5) 0.035(5) 0.034(5) -0.001(4) -0.004(4) -0.014(4) C9F 0.032(5) 0.031(5) 0.029(5) -0.003(4) -0.006(4) -0.012(4) C10F 0.026(4) 0.027(4) 0.026(4) -0.002(3) -0.008(3) -0.009(3) C11F 0.023(4) 0.023(4) 0.024(4) -0.001(3) -0.006(3) -0.008(3) C12F 0.021(4) 0.022(4) 0.024(4) -0.001(3) -0.006(3) -0.009(3) C13F 0.024(5) 0.025(5) 0.027(5) -0.003(4) -0.007(4) -0.011(4) C14F 0.025(5) 0.028(5) 0.028(5) -0.002(4) -0.006(4) -0.011(4) C15F 0.026(5) 0.029(5) 0.027(5) -0.003(4) -0.006(4) -0.011(4) C16F 0.027(5) 0.027(5) 0.026(5) -0.005(4) -0.006(4) -0.008(4) C17F 0.023(4) 0.024(4) 0.024(4) -0.003(3) -0.006(3) -0.007(3) C18F 0.027(4) 0.024(4) 0.025(4) -0.003(3) -0.008(3) -0.008(3) C19F 0.028(4) 0.025(4) 0.027(4) -0.003(3) -0.009(3) -0.011(3) N2F 0.023(4) 0.018(4) 0.019(4) 0.001(4) -0.008(4) -0.004(3) C20F 0.025(5) 0.020(5) 0.021(5) -0.001(4) -0.008(4) -0.006(4) C21F 0.024(5) 0.021(5) 0.019(5) -0.001(4) -0.009(4) -0.008(4) C22F 0.026(5) 0.022(5) 0.019(4) 0.001(4) -0.007(4) -0.007(4) C23F 0.024(4) 0.020(4) 0.018(4) 0.000(3) -0.008(3) -0.007(3) C24F 0.023(4) 0.018(4) 0.020(4) 0.000(4) -0.008(4) -0.006(4) C25F 0.027(5) 0.023(5) 0.022(5) -0.002(4) -0.007(4) -0.007(4) C26F 0.029(5) 0.025(5) 0.024(5) -0.003(4) -0.007(4) -0.009(4) C27F 0.026(5) 0.026(5) 0.023(5) -0.003(4) -0.008(4) -0.006(4) C28F 0.022(5) 0.024(5) 0.019(5) -0.003(4) -0.007(4) -0.006(4) C29F 0.022(4) 0.021(4) 0.017(4) -0.003(3) -0.008(3) -0.005(3) C30F 0.023(4) 0.019(4) 0.016(4) -0.001(3) -0.006(3) -0.005(3) C31F 0.022(4) 0.019(4) 0.015(4) -0.001(3) -0.006(3) -0.004(3) C32F 0.021(4) 0.021(5) 0.017(5) -0.001(4) -0.005(4) -0.005(4) C33F 0.025(5) 0.023(5) 0.021(5) -0.002(4) -0.007(4) -0.006(4) C34F 0.025(5) 0.026(5) 0.021(5) -0.003(4) -0.007(4) -0.005(4) C35F 0.025(5) 0.025(5) 0.020(5) -0.002(4) -0.005(4) -0.005(4) C36F 0.023(4) 0.022(4) 0.017(4) -0.002(3) -0.007(3) -0.005(3) C37F 0.025(4) 0.020(4) 0.017(4) -0.001(3) -0.007(3) -0.006(3) C38F 0.026(4) 0.021(4) 0.018(4) -0.001(3) -0.007(3) -0.007(3) C39F 0.023(4) 0.023(4) 0.022(4) -0.001(3) -0.004(3) -0.007(3) C40F 0.024(4) 0.021(4) 0.023(4) -0.001(3) -0.006(3) -0.006(3) C41F 0.024(4) 0.020(4) 0.020(4) -0.003(3) -0.006(3) -0.007(3) C42F 0.024(4) 0.021(4) 0.019(4) -0.004(3) -0.006(3) -0.006(3) C43F 0.023(4) 0.019(4) 0.019(4) -0.001(3) -0.005(3) -0.007(3) C44F 0.023(4) 0.022(4) 0.022(4) -0.001(4) -0.005(4) -0.007(3) C8M 0.033(5) 0.030(5) 0.029(5) -0.007(4) -0.005(4) -0.012(4) N1G 0.024(4) 0.017(4) 0.025(4) -0.003(3) -0.012(3) -0.006(3) C1G 0.025(4) 0.020(4) 0.026(4) -0.003(4) -0.011(4) -0.007(4) C2G 0.026(5) 0.022(5) 0.022(5) -0.006(4) -0.012(4) -0.005(4) C3G 0.022(4) 0.021(4) 0.021(4) -0.004(4) -0.010(4) -0.005(4) C4G 0.021(4) 0.019(4) 0.022(4) -0.004(3) -0.009(3) -0.005(3) C5G 0.023(4) 0.021(4) 0.024(4) -0.001(4) -0.009(4) -0.006(3) C6G 0.022(5) 0.019(4) 0.023(4) -0.005(4) -0.006(4) -0.006(4) C7G 0.021(5) 0.018(5) 0.021(5) -0.003(4) -0.005(4) -0.006(4) C8G 0.020(5) 0.020(5) 0.022(5) -0.003(4) -0.006(4) -0.007(4) C9G 0.020(4) 0.020(4) 0.023(5) -0.003(4) -0.005(4) -0.009(4) C10G 0.022(4) 0.021(4) 0.021(4) -0.003(3) -0.002(3) -0.006(3) C11G 0.024(4) 0.020(4) 0.022(4) -0.007(3) -0.003(3) -0.007(3) C12G 0.025(4) 0.021(4) 0.021(4) -0.006(3) -0.004(3) -0.007(3) C13G 0.029(5) 0.024(5) 0.025(5) -0.005(4) -0.005(4) -0.010(4) C14G 0.031(5) 0.024(5) 0.026(5) -0.003(4) -0.004(4) -0.011(4) C15G 0.028(5) 0.023(5) 0.024(5) -0.004(4) -0.005(4) -0.010(4) C16G 0.026(5) 0.022(5) 0.021(5) -0.003(4) -0.005(4) -0.007(4) C17G 0.024(4) 0.020(4) 0.020(4) -0.005(3) -0.005(3) -0.006(3) C18G 0.023(4) 0.021(4) 0.020(4) -0.005(3) -0.006(3) -0.006(3) C19G 0.022(4) 0.020(4) 0.021(4) -0.004(3) -0.004(3) -0.007(3) N2G 0.044(5) 0.040(5) 0.044(5) -0.009(4) -0.011(4) -0.018(4) C20G 0.048(5) 0.047(5) 0.050(5) -0.011(4) -0.012(4) -0.016(4) C21G 0.050(5) 0.050(5) 0.052(5) -0.012(4) -0.014(4) -0.015(4) C22G 0.047(5) 0.046(5) 0.049(5) -0.011(4) -0.013(4) -0.013(4) C23G 0.040(4) 0.039(4) 0.042(4) -0.010(3) -0.012(3) -0.013(3) C24G 0.039(5) 0.038(5) 0.039(5) -0.009(4) -0.009(4) -0.016(4) C25G 0.026(5) 0.030(5) 0.031(5) 0.001(4) -0.011(4) -0.014(4) C26G 0.026(5) 0.032(5) 0.029(5) 0.003(4) -0.009(4) -0.015(4) C27G 0.025(5) 0.030(5) 0.025(5) 0.002(4) -0.007(4) -0.015(4) C28G 0.026(5) 0.028(5) 0.025(4) 0.002(4) -0.011(4) -0.015(4) C29G 0.023(4) 0.025(4) 0.025(4) 0.001(3) -0.010(3) -0.012(3) C30G 0.021(4) 0.023(4) 0.022(4) -0.001(3) -0.009(3) -0.010(3) C31G 0.024(4) 0.025(4) 0.024(4) -0.001(3) -0.008(3) -0.010(3) C32G 0.026(5) 0.025(5) 0.023(5) -0.001(4) -0.007(4) -0.011(4) C33G 0.029(5) 0.030(5) 0.025(5) -0.001(4) -0.007(4) -0.011(4) C34G 0.032(5) 0.033(5) 0.028(5) -0.003(4) -0.007(4) -0.012(4) C35G 0.029(5) 0.030(5) 0.027(5) -0.005(4) -0.007(4) -0.012(4) C36G 0.028(4) 0.030(4) 0.028(4) -0.005(3) -0.009(3) -0.010(3) C37G 0.031(4) 0.031(4) 0.033(4) -0.007(3) -0.013(3) -0.012(3) C38G 0.026(4) 0.028(4) 0.030(4) -0.001(3) -0.012(3) -0.012(3) C39G 0.026(4) 0.024(4) 0.024(4) -0.006(3) -0.004(3) -0.007(3) C40G 0.029(4) 0.027(4) 0.031(4) -0.008(3) -0.005(3) -0.011(3) C41G 0.029(4) 0.029(4) 0.033(4) -0.005(3) -0.005(3) -0.010(3) C42G 0.026(4) 0.027(4) 0.028(4) -0.006(3) -0.005(3) -0.011(3) C43G 0.023(4) 0.023(4) 0.022(4) -0.003(3) -0.005(3) -0.009(3) C44G 0.023(4) 0.021(4) 0.019(4) -0.005(4) -0.006(4) -0.008(3) C1M 0.019(4) 0.019(5) 0.017(4) 0.003(4) -0.005(4) -0.005(4) N1H 0.028(4) 0.020(4) 0.026(4) -0.004(3) -0.008(3) -0.009(3) C1H 0.029(4) 0.023(4) 0.030(5) -0.004(4) -0.010(4) -0.012(4) C2H 0.030(5) 0.026(5) 0.030(5) -0.002(4) -0.009(4) -0.013(4) C3H 0.029(5) 0.028(5) 0.029(5) -0.003(4) -0.010(4) -0.012(4) C4H 0.025(4) 0.023(4) 0.025(4) -0.001(3) -0.008(3) -0.011(3) C5H 0.026(4) 0.023(4) 0.024(4) -0.003(4) -0.007(4) -0.009(3) C6H 0.027(5) 0.027(5) 0.027(5) -0.002(4) -0.008(4) -0.009(4) C7H 0.027(5) 0.025(5) 0.026(5) -0.003(4) -0.006(4) -0.010(4) C8H 0.028(5) 0.026(5) 0.025(5) -0.003(4) -0.007(4) -0.009(4) C9H 0.025(5) 0.024(5) 0.025(5) -0.001(4) -0.005(4) -0.011(4) C10H 0.024(4) 0.023(4) 0.024(4) 0.000(3) -0.006(3) -0.010(3) C11H 0.024(4) 0.020(4) 0.020(4) -0.002(3) -0.007(3) -0.009(3) C12H 0.023(4) 0.021(4) 0.018(4) 0.000(3) -0.008(3) -0.007(3) C13H 0.021(4) 0.017(5) 0.017(5) 0.001(4) -0.007(4) -0.008(4) C14H 0.022(5) 0.019(5) 0.019(5) 0.001(4) -0.007(4) -0.006(4) C15H 0.022(5) 0.022(5) 0.020(5) 0.001(4) -0.005(4) -0.008(4) C16H 0.022(4) 0.023(5) 0.022(5) 0.003(4) -0.006(4) -0.008(4) C17H 0.023(4) 0.022(4) 0.020(4) 0.000(3) -0.009(3) -0.008(3) C18H 0.024(4) 0.023(4) 0.023(4) -0.002(3) -0.009(3) -0.010(3) C19H 0.025(4) 0.026(4) 0.025(4) -0.003(3) -0.008(3) -0.008(3) N2H 0.023(4) 0.022(4) 0.020(4) 0.001(3) -0.006(3) -0.009(3) C20H 0.025(4) 0.023(4) 0.023(4) -0.003(4) -0.005(4) -0.011(4) C21H 0.027(5) 0.024(5) 0.025(5) -0.003(4) -0.005(4) -0.012(4) C22H 0.027(5) 0.026(5) 0.025(4) -0.002(4) -0.005(4) -0.012(4) C23H 0.024(4) 0.023(4) 0.022(4) -0.002(3) -0.006(3) -0.009(3) C24H 0.024(4) 0.021(4) 0.021(4) -0.001(4) -0.007(4) -0.009(3) C25H 0.025(5) 0.023(5) 0.019(5) -0.002(4) -0.008(4) -0.008(4) C26H 0.026(5) 0.027(5) 0.023(5) -0.002(4) -0.008(4) -0.006(4) C27H 0.027(5) 0.028(5) 0.024(5) -0.002(4) -0.007(4) -0.008(4) C28H 0.026(5) 0.024(5) 0.022(5) -0.001(4) -0.007(4) -0.010(4) C29H 0.023(4) 0.021(4) 0.019(4) 0.001(3) -0.006(3) -0.010(3) C30H 0.020(4) 0.018(4) 0.016(4) 0.001(3) -0.006(3) -0.011(3) C31H 0.021(4) 0.019(4) 0.017(4) 0.003(3) -0.005(3) -0.011(3) C32H 0.023(4) 0.018(4) 0.018(4) 0.000(4) -0.005(4) -0.009(4) C33H 0.024(5) 0.022(5) 0.022(5) 0.000(4) -0.004(4) -0.008(4) C34H 0.022(5) 0.021(5) 0.023(5) -0.001(4) -0.006(4) -0.010(4) C35H 0.022(5) 0.021(5) 0.020(4) -0.002(4) -0.006(4) -0.011(4) C36H 0.022(4) 0.021(4) 0.017(4) 0.001(3) -0.008(3) -0.009(3) C37H 0.022(4) 0.021(4) 0.018(4) 0.001(3) -0.007(3) -0.009(3) C38H 0.023(4) 0.021(4) 0.018(4) 0.000(3) -0.006(3) -0.009(3) C39H 0.023(4) 0.021(4) 0.020(4) -0.001(3) -0.005(3) -0.009(3) C40H 0.027(4) 0.024(4) 0.022(4) -0.003(3) -0.008(3) -0.011(3) C41H 0.023(4) 0.021(4) 0.015(4) 0.001(3) -0.008(3) -0.008(3) C42H 0.017(4) 0.016(4) 0.013(4) 0.002(3) -0.005(3) -0.006(3) C43H 0.017(4) 0.019(4) 0.017(4) 0.001(3) -0.005(3) -0.008(3) C44H 0.018(4) 0.018(4) 0.017(4) 0.001(4) -0.004(4) -0.009(3) O1A 0.029(4) 0.030(4) 0.032(4) -0.005(4) -0.009(4) -0.014(3) C45A 0.034(5) 0.035(5) 0.034(5) -0.005(4) -0.010(4) -0.015(4) C46A 0.038(5) 0.040(5) 0.036(5) -0.006(4) -0.009(4) -0.018(4) O2A 0.043(5) 0.047(5) 0.037(5) -0.006(4) -0.008(4) -0.020(4) C47A 0.047(9) 0.053(9) 0.044(9) -0.001(8) -0.012(8) -0.024(7) O3A 0.035(4) 0.031(4) 0.024(4) -0.003(4) -0.011(4) -0.012(3) C48A 0.043(5) 0.038(5) 0.032(5) -0.004(4) -0.009(4) -0.014(4) C49A 0.047(5) 0.039(5) 0.038(5) -0.007(4) -0.009(4) -0.016(4) O4A 0.050(5) 0.039(5) 0.043(5) -0.006(4) -0.011(4) -0.015(4) C50A 0.053(9) 0.046(9) 0.046(9) -0.009(8) -0.013(8) -0.008(7) O5A 0.039(4) 0.031(4) 0.033(4) -0.003(4) -0.012(4) -0.016(3) C51A 0.042(5) 0.036(5) 0.039(5) -0.005(4) -0.013(4) -0.016(4) C52A 0.046(5) 0.039(5) 0.043(5) -0.008(4) -0.014(4) -0.017(4) O6A 0.052(5) 0.042(5) 0.049(5) -0.007(4) -0.012(4) -0.017(4) C53A 0.053(9) 0.043(9) 0.052(9) -0.012(7) -0.019(8) -0.019(7) O1B 0.029(4) 0.027(4) 0.031(4) -0.005(4) -0.007(4) -0.008(3) C45B 0.034(5) 0.031(5) 0.034(5) -0.005(4) -0.009(4) -0.011(4) C46B 0.036(5) 0.036(5) 0.036(5) -0.005(4) -0.007(4) -0.012(4) O2B 0.034(5) 0.038(5) 0.043(5) -0.008(4) -0.009(4) -0.016(4) C47B 0.040(8) 0.044(8) 0.046(8) -0.007(7) -0.002(7) -0.010(7) O3B 0.039(4) 0.043(5) 0.045(5) -0.008(4) -0.008(4) -0.016(4) C48B 0.053(5) 0.055(5) 0.052(5) -0.008(4) -0.009(4) -0.019(4) C49B 0.060(5) 0.063(5) 0.057(5) -0.012(4) -0.010(4) -0.024(4) O4B 0.068(5) 0.064(5) 0.060(5) -0.011(4) -0.014(4) -0.024(4) C50B 0.071(10) 0.070(10) 0.066(10) -0.014(8) -0.016(8) -0.025(8) O5B 0.049(5) 0.048(5) 0.052(5) -0.008(4) -0.002(4) -0.022(4) C51B 0.056(5) 0.056(5) 0.059(5) -0.007(4) -0.009(4) -0.025(4) C52B 0.060(5) 0.061(5) 0.064(6) -0.006(4) -0.011(4) -0.031(4) O6B 0.064(6) 0.067(6) 0.071(6) -0.003(4) -0.012(4) -0.033(4) C53B 0.073(10) 0.078(10) 0.083(10) -0.003(8) -0.015(8) -0.035(8) O1C 0.028(4) 0.022(4) 0.019(4) -0.003(3) -0.008(3) -0.006(3) C45C 0.029(5) 0.026(5) 0.020(4) -0.004(4) -0.010(4) -0.008(4) C46C 0.032(5) 0.030(5) 0.025(5) -0.006(4) -0.011(4) -0.010(4) O2C 0.041(5) 0.037(5) 0.031(5) -0.004(4) -0.012(4) -0.009(4) C47C 0.050(9) 0.043(9) 0.034(8) -0.005(7) -0.006(7) -0.016(7) O3C 0.033(4) 0.029(4) 0.023(4) -0.003(3) -0.011(3) -0.006(3) C48C 0.042(5) 0.040(5) 0.037(5) -0.003(4) -0.009(4) -0.013(4) C49C 0.051(5) 0.054(5) 0.051(5) -0.005(4) -0.012(4) -0.019(4) O4C 0.061(6) 0.064(6) 0.059(6) -0.006(4) -0.014(4) -0.024(4) C50C 0.075(10) 0.073(10) 0.074(10) -0.002(8) -0.013(8) -0.034(8) O5C 0.025(4) 0.018(4) 0.021(4) -0.001(3) -0.009(3) -0.003(3) C51C 0.026(5) 0.022(5) 0.025(5) -0.002(4) -0.009(4) -0.007(4) C52C 0.028(5) 0.027(5) 0.029(5) -0.002(4) -0.008(4) -0.010(4) O6C 0.033(5) 0.032(5) 0.029(5) -0.004(4) -0.009(4) -0.008(4) C53C 0.031(8) 0.042(9) 0.030(8) -0.007(7) -0.011(7) -0.001(7) O1D 0.036(4) 0.036(4) 0.039(4) -0.011(4) -0.010(4) -0.015(3) C45D 0.042(5) 0.042(5) 0.044(5) -0.008(4) -0.010(4) -0.019(4) C46D 0.047(5) 0.052(5) 0.050(5) -0.007(4) -0.011(4) -0.021(4) O2D 0.051(5) 0.058(6) 0.054(6) -0.002(4) -0.010(4) -0.024(4) C47D 0.054(9) 0.059(10) 0.053(9) 0.003(8) -0.008(8) -0.023(8) O3D 0.042(5) 0.045(5) 0.048(5) -0.009(4) -0.010(4) -0.015(4) C48D 0.057(5) 0.058(5) 0.060(5) -0.010(4) -0.014(4) -0.021(4) C49D 0.070(5) 0.069(5) 0.070(5) -0.013(4) -0.017(4) -0.026(4) O4D 0.083(6) 0.075(6) 0.079(6) -0.013(4) -0.019(4) -0.030(4) C50D 0.092(10) 0.081(10) 0.082(10) -0.016(8) -0.023(8) -0.029(8) O5D 0.038(4) 0.037(4) 0.040(4) -0.011(4) -0.005(4) -0.015(3) C51D 0.044(5) 0.042(5) 0.044(5) -0.010(4) -0.006(4) -0.015(4) C52D 0.047(5) 0.048(5) 0.047(5) -0.010(4) -0.007(4) -0.018(4) O6D 0.047(5) 0.051(6) 0.053(6) -0.009(4) -0.005(4) -0.022(4) C53D 0.053(9) 0.061(10) 0.070(10) -0.009(8) -0.004(8) -0.035(8) O1E 0.036(4) 0.040(4) 0.040(5) -0.003(4) -0.006(4) -0.017(3) C45E 0.047(5) 0.048(5) 0.049(5) -0.004(4) -0.010(4) -0.018(4) C46E 0.052(5) 0.053(5) 0.057(5) -0.004(4) -0.009(4) -0.025(4) O2E 0.056(5) 0.057(6) 0.063(6) -0.002(4) -0.010(4) -0.028(4) C47E 0.056(9) 0.064(10) 0.070(10) -0.004(8) -0.015(8) -0.031(8) O3E 0.030(4) 0.038(4) 0.042(4) -0.010(4) -0.003(4) -0.016(3) C48E 0.047(5) 0.052(5) 0.054(5) -0.010(4) -0.005(4) -0.020(4) C49E 0.056(5) 0.063(5) 0.059(5) -0.012(4) -0.007(4) -0.024(4) O4E 0.061(5) 0.069(5) 0.062(5) -0.012(4) -0.009(4) -0.028(4) C50E 0.065(10) 0.067(10) 0.065(10) -0.013(8) -0.011(8) -0.030(8) O5E 0.032(4) 0.031(4) 0.030(4) -0.005(4) -0.011(4) -0.009(3) C51E 0.044(5) 0.041(5) 0.041(5) -0.006(4) -0.012(4) -0.014(4) C52E 0.054(5) 0.053(5) 0.053(5) -0.009(4) -0.010(4) -0.017(4) O6E 0.069(6) 0.065(6) 0.069(6) -0.010(4) -0.010(4) -0.017(4) C53E 0.092(10) 0.078(10) 0.089(10) -0.007(8) -0.009(9) -0.025(8) O1F 0.028(4) 0.023(4) 0.024(4) -0.002(3) -0.007(3) -0.005(3) C45F 0.029(5) 0.025(5) 0.027(5) -0.005(4) -0.008(4) -0.007(4) C46F 0.032(5) 0.029(5) 0.030(5) -0.006(4) -0.006(4) -0.009(4) O2F 0.037(5) 0.033(5) 0.031(5) -0.010(4) -0.005(4) -0.010(4) C47F 0.035(9) 0.040(9) 0.037(9) -0.012(7) -0.004(7) -0.009(7) O3F 0.031(4) 0.026(4) 0.024(4) -0.002(3) -0.009(3) -0.006(3) C48F 0.040(5) 0.037(5) 0.036(5) -0.003(4) -0.008(4) -0.013(4) C49F 0.049(5) 0.049(5) 0.050(5) -0.004(4) -0.012(4) -0.020(4) O4F 0.059(6) 0.059(6) 0.063(6) -0.005(4) -0.013(4) -0.024(4) C50F 0.068(10) 0.068(10) 0.079(10) -0.004(8) -0.020(8) -0.026(8) O5F 0.028(4) 0.024(4) 0.022(4) -0.005(3) -0.009(3) -0.005(3) C51F 0.034(5) 0.032(5) 0.026(5) -0.006(4) -0.011(4) -0.007(4) C52F 0.040(5) 0.035(5) 0.030(5) -0.008(4) -0.011(4) -0.007(4) O6F 0.044(5) 0.038(5) 0.033(5) -0.006(4) -0.013(4) -0.009(4) C53F 0.050(9) 0.040(9) 0.036(9) -0.003(7) -0.007(7) -0.011(7) O1G 0.035(4) 0.032(4) 0.037(4) -0.011(4) -0.004(4) -0.013(3) C45G 0.042(5) 0.038(5) 0.043(5) -0.010(4) -0.005(4) -0.017(4) C46G 0.045(5) 0.044(5) 0.046(5) -0.008(4) -0.008(4) -0.018(4) O2G 0.045(5) 0.050(6) 0.049(6) -0.006(4) -0.008(4) -0.019(4) C47G 0.051(9) 0.065(10) 0.057(10) -0.002(8) -0.009(8) -0.026(8) O3G 0.031(4) 0.032(4) 0.039(4) -0.006(4) -0.008(4) -0.012(3) C48G 0.041(5) 0.042(5) 0.045(5) -0.007(4) -0.011(4) -0.014(4) C49G 0.050(5) 0.052(5) 0.053(5) -0.008(4) -0.016(4) -0.018(4) O4G 0.056(5) 0.059(5) 0.061(5) -0.007(4) -0.018(4) -0.021(4) C50G 0.073(10) 0.072(10) 0.073(10) -0.015(8) -0.016(8) -0.028(8) O5G 0.028(4) 0.031(4) 0.033(4) -0.007(4) -0.006(4) -0.013(3) C51G 0.032(5) 0.033(5) 0.036(5) -0.005(4) -0.006(4) -0.017(4) C52G 0.037(5) 0.040(5) 0.041(5) -0.005(4) -0.007(4) -0.018(4) O6G 0.042(5) 0.041(5) 0.044(5) -0.002(4) -0.009(4) -0.022(4) C53G 0.051(9) 0.049(9) 0.050(9) -0.008(8) -0.008(7) -0.023(7) O1H 0.037(4) 0.034(4) 0.031(4) -0.001(4) -0.007(4) -0.012(3) C45H 0.041(5) 0.037(5) 0.035(5) -0.004(4) -0.011(4) -0.015(4) C46H 0.045(5) 0.040(5) 0.040(5) -0.008(4) -0.011(4) -0.017(4) O2H 0.051(5) 0.042(5) 0.045(5) -0.009(4) -0.007(4) -0.020(4) C47H 0.056(9) 0.051(9) 0.053(9) -0.008(8) -0.009(8) -0.025(7) O3H 0.030(4) 0.024(4) 0.015(4) 0.003(3) -0.010(3) -0.011(3) C48H 0.036(5) 0.032(5) 0.025(5) 0.001(4) -0.007(4) -0.013(4) C49H 0.041(5) 0.034(5) 0.033(5) -0.006(4) -0.006(4) -0.013(4) O4H 0.044(5) 0.034(5) 0.037(5) -0.005(4) -0.008(4) -0.011(4) C50H 0.044(9) 0.034(9) 0.034(9) 0.000(7) -0.009(7) -0.007(7) O5H 0.014(4) 0.014(4) 0.013(4) 0.003(3) -0.005(3) -0.007(3) C51H 0.018(4) 0.017(4) 0.017(4) 0.003(4) -0.004(4) -0.009(3) C52H 0.021(5) 0.022(5) 0.020(4) 0.003(4) -0.002(4) -0.010(4) O6H 0.026(5) 0.025(5) 0.020(5) 0.003(4) 0.000(4) -0.012(4) C53H 0.031(8) 0.026(8) 0.020(8) 0.009(7) -0.004(7) -0.020(7) C1T 0.075(5) 0.072(5) 0.073(5) -0.011(4) -0.014(4) -0.030(4) C2T 0.073(5) 0.071(5) 0.071(5) -0.013(4) -0.015(4) -0.031(4) C3T 0.072(5) 0.069(5) 0.071(5) -0.014(4) -0.013(4) -0.031(3) C4T 0.071(5) 0.070(5) 0.070(5) -0.014(4) -0.013(4) -0.031(4) C5T 0.069(5) 0.068(5) 0.069(5) -0.014(4) -0.013(4) -0.030(4) C6T 0.066(4) 0.062(4) 0.064(4) -0.013(4) -0.012(4) -0.028(3) C7T 0.062(4) 0.060(4) 0.061(4) -0.013(4) -0.012(4) -0.026(3) C8T 0.061(5) 0.062(5) 0.060(5) -0.014(4) -0.014(4) -0.022(4) C9T 0.057(5) 0.061(5) 0.057(5) -0.013(4) -0.013(4) -0.024(4) C10T 0.056(5) 0.056(5) 0.057(5) -0.014(4) -0.012(4) -0.023(4) C11T 0.059(4) 0.056(4) 0.056(4) -0.013(3) -0.012(3) -0.023(3) C12T 0.058(5) 0.054(5) 0.057(5) -0.012(4) -0.010(4) -0.026(4) C13T 0.063(5) 0.057(5) 0.060(5) -0.012(4) -0.011(4) -0.027(4) C14T 0.063(4) 0.059(4) 0.063(4) -0.013(4) -0.011(4) -0.029(3) C15T 0.069(4) 0.066(4) 0.068(4) -0.013(3) -0.012(3) -0.032(3) C16T 0.072(5) 0.069(5) 0.072(5) -0.012(4) -0.011(4) -0.031(4) C17T 0.074(5) 0.071(5) 0.073(5) -0.012(4) -0.011(4) -0.030(4) C18T 0.075(9) 0.079(10) 0.074(10) -0.004(8) -0.013(8) -0.031(8) C19T 0.054(9) 0.060(9) 0.053(9) -0.009(8) -0.021(7) -0.021(7) C1S 0.033(5) 0.034(5) 0.035(5) -0.004(4) -0.006(4) -0.016(4) C2S 0.033(4) 0.034(5) 0.038(5) -0.006(4) -0.007(4) -0.017(4) C3S 0.036(4) 0.038(4) 0.040(4) -0.004(3) -0.008(3) -0.017(3) C4S 0.042(5) 0.040(5) 0.042(5) -0.007(4) -0.009(4) -0.014(4) C5S 0.041(5) 0.039(5) 0.041(5) -0.007(4) -0.009(4) -0.015(4) C6S 0.038(4) 0.039(4) 0.041(4) -0.007(3) -0.006(3) -0.017(3) C7S 0.040(4) 0.039(4) 0.041(4) -0.006(3) -0.008(3) -0.019(3) C8S 0.041(5) 0.040(5) 0.042(5) -0.007(4) -0.008(4) -0.019(4) C9S 0.041(5) 0.042(5) 0.041(5) -0.008(4) -0.011(4) -0.020(4) C10S 0.042(5) 0.043(5) 0.045(5) -0.005(4) -0.011(4) -0.019(4) C11S 0.043(4) 0.041(4) 0.044(4) -0.007(3) -0.010(3) -0.018(3) C12S 0.045(5) 0.040(5) 0.042(5) -0.008(4) -0.008(4) -0.017(4) C13S 0.042(5) 0.039(5) 0.041(5) -0.007(4) -0.007(4) -0.016(4) C14S 0.039(4) 0.039(4) 0.041(4) -0.007(3) -0.008(3) -0.016(3) C15S 0.037(4) 0.041(4) 0.039(4) -0.006(3) -0.007(3) -0.016(3) C16S 0.036(4) 0.040(5) 0.038(5) -0.006(4) -0.006(4) -0.017(4) C17S 0.035(5) 0.035(5) 0.035(5) -0.006(4) -0.005(4) -0.014(4) C18S 0.046(8) 0.045(8) 0.040(8) -0.008(7) -0.005(7) -0.013(7) C19S 0.047(8) 0.044(8) 0.046(8) -0.004(7) -0.014(7) -0.013(7) N1N 0.087(7) 0.085(7) 0.084(7) -0.020(5) -0.023(5) -0.033(5) O1N 0.101(10) 0.097(10) 0.104(10) -0.013(8) -0.031(8) -0.041(8) O2N 0.098(10) 0.103(10) 0.084(9) -0.025(8) -0.027(8) -0.023(8) O3N 0.081(9) 0.078(9) 0.079(9) -0.029(8) -0.026(8) -0.023(7) N1O 0.087(7) 0.073(7) 0.073(7) -0.016(5) -0.011(5) -0.032(5) O1O 0.113(9) 0.067(8) 0.073(9) -0.017(7) -0.017(8) -0.047(7) O2O 0.090(9) 0.099(10) 0.077(9) 0.000(8) -0.009(8) -0.018(8) O3O 0.085(9) 0.060(8) 0.067(8) -0.030(7) 0.003(7) -0.031(7) N1P 0.114(8) 0.110(8) 0.115(8) -0.020(5) -0.024(5) -0.047(5) O1P 0.122(11) 0.098(11) 0.104(11) -0.010(8) -0.019(8) -0.040(8) O2P 0.125(11) 0.116(11) 0.120(11) -0.016(8) -0.020(9) -0.048(8) O3P 0.110(11) 0.124(11) 0.127(11) -0.022(8) -0.026(8) -0.050(8) N1Q 0.065(6) 0.060(6) 0.059(6) -0.007(5) -0.016(5) -0.028(5) O1Q 0.078(9) 0.076(8) 0.073(9) -0.003(7) -0.016(7) -0.038(7) O2Q 0.084(9) 0.057(8) 0.050(8) 0.000(7) -0.017(7) -0.014(7) O3Q 0.065(8) 0.055(8) 0.063(8) -0.009(7) -0.019(7) -0.023(7) N1R 0.090(7) 0.095(7) 0.095(7) -0.012(5) -0.017(5) -0.040(5) O1R 0.094(10) 0.107(10) 0.102(10) 0.000(8) -0.006(8) -0.040(8) O2R 0.096(10) 0.108(10) 0.098(10) -0.011(8) -0.024(8) -0.040(8) O3R 0.090(9) 0.091(9) 0.101(10) -0.011(8) -0.018(8) -0.046(7) N1M 0.063(6) 0.056(6) 0.059(6) -0.014(5) -0.015(5) -0.023(5) O1M 0.086(9) 0.076(9) 0.070(9) -0.020(7) -0.004(8) -0.035(7) O2M 0.059(8) 0.049(8) 0.060(8) -0.018(7) -0.026(7) -0.011(7) O3M 0.071(8) 0.070(8) 0.076(9) -0.018(7) -0.010(7) -0.038(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1A C1A 1.3900 . ? N1A C5A 1.3900 . ? N1A Pd01 2.057(11) . ? C1A C2A 1.3900 . ? C1A H1A 0.9300 . ? C2A C3A 1.3900 . ? C2A H2A 0.9300 . ? C3A C4A 1.3900 . ? C3A H3A 0.9300 . ? C4A C5A 1.3900 . ? C4A C18A 1.49(3) . ? C5A H5A 0.9300 . ? C6A C19A 1.29(4) . ? C6A C7A 1.47(4) . ? C6A H6A 0.9300 . ? C7A C8A 1.38(4) . ? C7A H7A 0.9300 . ? C8A C9A 1.36(4) . ? C8A H8A 0.9300 . ? C9A C10A 1.56(4) . ? C9A H9A 0.9300 . ? C10A C11A 1.35(4) . ? C10A C19A 1.45(4) . ? C11A C39A 1.43(3) . ? C11A C12A 1.47(4) . ? C12A C17A 1.42(4) . ? C12A C13A 1.44(4) . ? C13A C14A 1.37(4) . ? C13A H13A 0.9300 . ? C14A C15A 1.43(5) . ? C14A H14A 0.9300 . ? C15A C16A 1.22(4) . ? C15A H15A 0.9300 . ? C16A C17A 1.47(4) . ? C16A H16A 0.9300 . ? C17A C18A 1.40(4) . ? C18A C19A 1.51(4) . ? N2A C20A 1.3900 . ? N2A C24A 1.3900 . ? N2A Pd02 2.033(12) . ? C20A C21A 1.3900 . ? C20A H20A 0.9300 . ? C21A C22A 1.3900 . ? C21A H21A 0.9300 . ? C22A C23A 1.3900 . ? C22A H22A 0.9300 . ? C23A C24A 1.3900 . ? C23A C37A 1.53(3) . ? C24A H24A 0.9300 . ? C25A C26A 1.45(4) . ? C25A C38A 1.51(4) . ? C25A H25A 0.9300 . ? C26A C27A 1.42(4) . ? C26A H26A 0.9300 . ? C27A C28A 1.24(4) . ? C27A H27A 0.9300 . ? C28A C29A 1.35(4) . ? C28A H28A 0.9300 . ? C29A C38A 1.37(4) . ? C29A C30A 1.47(4) . ? C30A C31A 1.38(4) . ? C30A C43A 1.52(3) . ? C31A C32A 1.31(4) . ? C31A C36A 1.57(4) . ? C32A C33A 1.27(4) . ? C32A H32A 0.9300 . ? C33A C34A 1.62(4) . ? C33A H33A 0.9300 . ? C34A C35A 1.18(4) . ? C34A H34A 0.9300 . ? C35A C36A 1.45(4) . ? C35A H35A 0.9300 . ? C36A C37A 1.34(4) . ? C37A C38A 1.39(4) . ? C39A C40A 1.3900 . ? C39A C44A 1.3900 . ? C40A O1A 1.37(2) . ? C40A C41A 1.3900 . ? C41A O3A 1.35(2) . ? C41A C42A 1.3900 . ? C42A O5A 1.35(2) . ? C42A C43A 1.3900 . ? C43A C44A 1.3900 . ? C44A H44A 0.9300 . ? Pd01 N1D 1.973(9) . ? Pd01 N1C 2.025(12) . ? Pd01 N1B 2.032(13) . ? N1B C1B 1.3900 . ? N1B C5B 1.3900 . ? C1B C2B 1.3900 . ? C1B H1B 0.9300 . ? C2B C3B 1.3900 . ? C2B H2B 0.9300 . ? C3B C4B 1.3900 . ? C3B H3B 0.9300 . ? C4B C5B 1.3900 . ? C4B C18B 1.40(3) . ? C5B H5B 0.9300 . ? C6B C7B 1.34(5) . ? C6B C19B 1.46(4) . ? C6B H6B 0.9300 . ? C7B C8M 1.32(4) . ? C7B H7B 0.9300 . ? C9B C8M 1.43(4) . ? C9B C10B 1.60(4) . ? C9B H9B 0.9300 . ? C10B C11B 1.34(4) . ? C10B C19B 1.39(4) . ? C11B C39B 1.47(3) . ? C11B C12B 1.48(4) . ? C12B C17B 1.36(4) . ? C12B C13B 1.42(4) . ? C13B C14B 1.54(4) . ? C13B H13B 0.9300 . ? C14B C15B 1.19(4) . ? C14B H14B 0.9300 . ? C15B C16B 1.43(4) . ? C15B H15B 0.9300 . ? C16B C17B 1.51(4) . ? C16B H16B 0.9300 . ? C17B C18B 1.44(4) . ? C18B C19B 1.50(4) . ? N2B C20B 1.3900 . ? N2B C24B 1.3900 . ? N2B Pd02 2.076(12) . ? C20B C21B 1.3900 . ? C20B H20B 0.9300 . ? C21B C22B 1.3900 . ? C21B H21B 0.9300 . ? C22B C23B 1.3900 . ? C22B H22B 0.9300 . ? C23B C24B 1.3900 . ? C23B C37B 1.44(3) . ? C24B H24B 0.9300 . ? C25B C26B 1.21(4) . ? C25B C38B 1.38(5) . ? C25B H25B 0.9300 . ? C26B C27B 1.57(4) . ? C26B H26B 0.9300 . ? C27B C28B 1.40(4) . ? C27B H27B 0.9300 . ? C28B C29B 1.37(5) . ? C28B H28B 0.9300 . ? C29B C30B 1.37(4) . ? C29B C38B 1.49(4) . ? C30B C31B 1.44(5) . ? C30B C43B 1.56(3) . ? C31B C32B 1.38(4) . ? C31B C36B 1.44(4) . ? C32B C33B 1.46(4) . ? C32B H32B 0.9300 . ? C33B C34B 1.28(4) . ? C33B H33B 0.9300 . ? C34B C35B 1.40(4) . ? C34B H34B 0.9300 . ? C35B C36B 1.44(5) . ? C35B H35B 0.9300 . ? C36B C37B 1.39(4) . ? C37B C38B 1.43(5) . ? C39B C40B 1.3900 . ? C39B C44B 1.3900 . ? C40B C41B 1.3900 . ? C40B O1B 1.38(2) . ? C41B O3B 1.37(2) . ? C41B C42B 1.3900 . ? C42B O5B 1.39(3) . ? C42B C43B 1.3900 . ? C43B C44B 1.3900 . ? C44B H44B 0.9300 . ? Pd02 N2C 2.021(11) . ? Pd02 N2D 2.048(12) . ? N1C C1C 1.3900 . ? N1C C5C 1.3900 . ? C1C C2C 1.3900 . ? C1C H1C 0.9300 . ? C2C C3C 1.3900 . ? C2C H2C 0.9300 . ? C3C C4C 1.3900 . ? C3C H3C 0.9300 . ? C4C C5C 1.3900 . ? C4C C18C 1.49(3) . ? C5C H5C 0.9300 . ? C6C C7C 1.21(4) . ? C6C C19C 1.46(4) . ? C6C H6C 0.9300 . ? C7C C8C 1.52(4) . ? C7C H7C 0.9300 . ? C8C C9C 1.38(4) . ? C8C H8C 0.9300 . ? C9C C10C 1.55(4) . ? C9C H9C 0.9300 . ? C10C C11C 1.29(4) . ? C10C C19C 1.45(4) . ? C11C C39C 1.51(3) . ? C11C C12C 1.52(4) . ? C12C C17C 1.42(4) . ? C12C C13C 1.46(4) . ? C13C C14C 1.29(4) . ? C13C H13C 0.9300 . ? C14C C15C 1.44(4) . ? C14C H14C 0.9300 . ? C15C C16C 1.29(4) . ? C15C H15C 0.9300 . ? C16C C17C 1.58(4) . ? C16C H16C 0.9300 . ? C17C C18C 1.38(4) . ? C18C C19C 1.46(4) . ? N2C C20C 1.3900 . ? N2C C24C 1.3900 . ? C20C C21C 1.3900 . ? C20C H20C 0.9300 . ? C21C C22C 1.3900 . ? C21C H21C 0.9300 . ? C22C C23C 1.3900 . ? C22C H22C 0.9300 . ? C23C C24C 1.3900 . ? C23C C37C 1.46(3) . ? C24C H24C 0.9300 . ? C25C C26C 1.382(12) . ? C25C C38C 1.42(4) . ? C25C H25C 0.9300 . ? C26C C27C 1.389(12) . ? C26C H26C 0.9300 . ? C27C C28C 1.388(12) . ? C27C H27C 0.9300 . ? C28C C29C 1.388(12) . ? C28C H28C 0.9300 . ? C29C C38C 1.34(4) . ? C29C C30C 1.388(12) . ? C30C C31C 1.388(12) . ? C30C C43C 1.56(3) . ? C31C C32C 1.388(12) . ? C31C C36C 1.46(4) . ? C32C C33C 1.393(12) . ? C32C H32C 0.9300 . ? C33C C34C 1.393(12) . ? C33C H33C 0.9300 . ? C34C C35C 1.386(12) . ? C34C H34C 0.9300 . ? C35C C36C 1.385(13) . ? C35C H35C 0.9300 . ? C36C C37C 1.386(12) . ? C37C C38C 1.57(4) . ? C39C C40C 1.3900 . ? C39C C44C 1.3900 . ? C40C O1C 1.38(2) . ? C40C C41C 1.3900 . ? C41C O3C 1.33(2) . ? C41C C42C 1.3900 . ? C42C O5C 1.34(2) . ? C42C C43C 1.3900 . ? C43C C44C 1.3900 . ? C44C H44C 0.9300 . ? Pd03 N1F 1.971(11) . ? Pd03 N1E 1.980(12) . ? Pd03 N1G 1.986(11) . ? Pd03 N1H 2.001(11) . ? N1D C1D 1.3900 . ? N1D C5D 1.3900 . ? C1D C2D 1.3900 . ? C1D H1D 0.9300 . ? C2D C3D 1.3900 . ? C2D H2D 0.9300 . ? C3D C4D 1.3900 . ? C3D H3D 0.9300 . ? C4D C5D 1.3900 . ? C4D C18D 1.41(2) . ? C5D H5D 0.9300 . ? C6D C19D 1.32(4) . ? C6D C7D 1.414(13) . ? C6D H6D 0.9300 . ? C7D C8D 1.420(12) . ? C7D H7D 0.9300 . ? C8D C9D 1.415(12) . ? C8D H8D 0.9300 . ? C9D C10D 1.421(12) . ? C9D H9D 0.9300 . ? C10D C11D 1.417(13) . ? C10D C19D 1.44(4) . ? C11D C12D 1.422(12) . ? C11D C39D 1.47(3) . ? C12D C13D 1.423(13) . ? C12D C17D 1.48(4) . ? C13D C14D 1.425(12) . ? C13D H13D 0.9300 . ? C14D C15D 1.422(12) . ? C14D H14D 0.9300 . ? C15D C16D 1.35(3) . ? C15D H15D 0.9300 . ? C16D C17D 1.424(12) . ? C16D H16D 0.9300 . ? C17D C18D 1.413(12) . ? C18D C19D 1.416(13) . ? N2D C20D 1.3900 . ? N2D C24D 1.3900 . ? C20D C21D 1.3900 . ? C20D H20D 0.9300 . ? C21D C22D 1.3900 . ? C21D H21D 0.9300 . ? C22D C23D 1.3900 . ? C22D H22D 0.9300 . ? C23D C24D 1.3900 . ? C23D C37D 1.56(3) . ? C24D H24D 0.9300 . ? C25D C26D 1.21(4) . ? C25D C38D 1.44(4) . ? C25D H25D 0.9300 . ? C26D C27D 1.49(4) . ? C26D H26D 0.9300 . ? C27D C28D 1.46(4) . ? C27D H27E 0.9300 . ? C28D C29D 1.50(4) . ? C28D H28D 0.9300 . ? C29D C30D 1.34(4) . ? C29D C38D 1.42(5) . ? C30D C31D 1.30(4) . ? C30D C43D 1.56(3) . ? C31D C36D 1.40(4) . ? C31D C32D 1.53(4) . ? C32D C33D 1.42(4) . ? C32D H32D 0.9300 . ? C33D C34D 1.33(4) . ? C33D H33D 0.9300 . ? C34D C35D 1.41(4) . ? C34D H34D 0.9300 . ? C35D C36D 1.47(4) . ? C35D H35D 0.9300 . ? C36D C37D 1.36(4) . ? C37D C38D 1.37(4) . ? C39D C40D 1.3900 . ? C39D C44D 1.3900 . ? C40D O1D 1.34(2) . ? C40D C41D 1.3900 . ? C41D C42D 1.3900 . ? C41D O3D 1.42(3) . ? C42D C43D 1.3900 . ? C42D O5D 1.40(3) . ? C43D C44D 1.3900 . ? C44D H44D 0.9300 . ? Pd04 N2E 1.962(12) . ? Pd04 N2H 1.988(11) . ? Pd04 N2F 1.998(11) . ? Pd04 N2G 2.044(12) . ? N1E C1E 1.3900 . ? N1E C5E 1.3900 . ? C1E C2E 1.3900 . ? C1E H1E 0.9300 . ? C2E C3E 1.3900 . ? C2E H2E 0.9300 . ? C3E C4E 1.3900 . ? C3E H3E 0.9300 . ? C4E C5E 1.3900 . ? C4E C18E 1.57(3) . ? C5E H5E 0.9300 . ? C6E C7E 1.35(4) . ? C6E C19E 1.46(5) . ? C6E H6E 0.9300 . ? C7E C8E 1.50(4) . ? C7E H7E 0.9300 . ? C8E C9E 1.27(4) . ? C8E H8E 0.9300 . ? C9E C10E 1.48(4) . ? C9E H9E 0.9300 . ? C10E C19E 1.39(4) . ? C10E C11E 1.40(5) . ? C11E C12E 1.44(4) . ? C11E C39E 1.51(3) . ? C12E C17E 1.36(4) . ? C12E C13E 1.47(5) . ? C13E C14E 1.36(4) . ? C13E H13F 0.9300 . ? C14E C15E 1.26(4) . ? C14E H14E 0.9300 . ? C15E C16E 1.51(4) . ? C15E H15E 0.9300 . ? C16E C17E 1.47(4) . ? C16E H16F 0.9300 . ? C17E C18E 1.39(5) . ? C18E C19E 1.44(4) . ? N2E C20E 1.3900 . ? N2E C24E 1.3900 . ? C20E C21E 1.3900 . ? C20E H20E 0.9300 . ? C21E C22E 1.3900 . ? C21E H21E 0.9300 . ? C22E C23E 1.3900 . ? C22E H22E 0.9300 . ? C23E C24E 1.3900 . ? C23E C37E 1.58(3) . ? C24E H24E 0.9300 . ? C25E C26E 1.36(4) . ? C25E C38E 1.36(4) . ? C25E H25E 0.9300 . ? C26E C27E 1.62(4) . ? C26E H26E 0.9300 . ? C27E C1M 1.19(4) . ? C27E H27F 0.9300 . ? C29E C30E 1.36(4) . ? C29E C1M 1.42(4) . ? C29E C38E 1.49(4) . ? C30E C31E 1.51(4) . ? C30E C43E 1.54(3) . ? C31E C32E 1.31(4) . ? C31E C36E 1.45(4) . ? C32E C33E 1.27(4) . ? C32E H32E 0.9300 . ? C33E C34E 1.49(4) . ? C33E H33E 0.9300 . ? C34E C35E 1.36(4) . ? C34E H34E 0.9300 . ? C35E C36E 1.41(4) . ? C35E H35E 0.9300 . ? C36E C37E 1.36(4) . ? C37E C38E 1.38(4) . ? C39E C40E 1.3900 . ? C39E C44E 1.3900 . ? C40E C41E 1.3900 . ? C40E O1E 1.40(3) . ? C41E C42E 1.3900 . ? C41E O3E 1.40(2) . ? C42E O5E 1.38(2) . ? C42E C43E 1.3900 . ? C43E C44E 1.3900 . ? C44E H44E 0.9300 . ? N1F C1F 1.3900 . ? N1F C5F 1.3900 . ? C1F C2F 1.3900 . ? C1F H1F 0.9300 . ? C2F C3F 1.3900 . ? C2F H2F 0.9300 . ? C3F C4F 1.3900 . ? C3F H3F 0.9300 . ? C4F C5F 1.3900 . ? C4F C18F 1.54(3) . ? C5F H5F 0.9300 . ? C6F C7F 1.35(3) . ? C6F C19F 1.48(3) . ? C6F H6F 0.9300 . ? C7F C8F 1.42(4) . ? C7F H7F 0.9300 . ? C8F C9F 1.25(3) . ? C8F H8F 0.9300 . ? C9F C10F 1.49(3) . ? C9F H9F 0.9300 . ? C10F C19F 1.44(4) . ? C10F C11F 1.45(3) . ? C11F C12F 1.40(3) . ? C11F C39F 1.48(3) . ? C12F C13F 1.48(3) . ? C12F C17F 1.52(4) . ? C13F C14F 1.32(3) . ? C13F H13G 0.9300 . ? C14F C15F 1.48(3) . ? C14F H14F 0.9300 . ? C15F C16F 1.37(3) . ? C15F H15F 0.9300 . ? C16F C17F 1.43(4) . ? C16F H16E 0.9300 . ? C17F C18F 1.24(4) . ? C18F C19F 1.36(3) . ? N2F C20F 1.3900 . ? N2F C24F 1.3900 . ? C20F C21F 1.3900 . ? C20F H20F 0.9300 . ? C21F C22F 1.3900 . ? C21F H21F 0.9300 . ? C22F C23F 1.3900 . ? C22F H22F 0.9300 . ? C23F C24F 1.3900 . ? C23F C37F 1.51(3) . ? C24F H24F 0.9300 . ? C25F C38F 1.29(4) . ? C25F C26F 1.47(4) . ? C25F H25F 0.9300 . ? C26F C27F 1.48(4) . ? C26F H26F 0.9300 . ? C27F C28F 1.38(4) . ? C27F H27G 0.9300 . ? C28F C29F 1.38(4) . ? C28F H28F 0.9300 . ? C29F C30F 1.32(4) . ? C29F C38F 1.45(4) . ? C30F C31F 1.50(4) . ? C30F C43F 1.57(3) . ? C31F C32F 1.27(4) . ? C31F C36F 1.48(4) . ? C32F C33F 1.29(4) . ? C32F H32F 0.9300 . ? C33F C34F 1.36(4) . ? C33F H33F 0.9300 . ? C34F C35F 1.47(4) . ? C34F H34F 0.9300 . ? C35F C36F 1.38(4) . ? C35F H35F 0.9300 . ? C36F C37F 1.36(4) . ? C37F C38F 1.47(4) . ? C39F C40F 1.3900 . ? C39F C44F 1.3900 . ? C40F C41F 1.3900 . ? C40F O1F 1.45(2) . ? C41F C42F 1.3900 . ? C41F O3F 1.40(2) . ? C42F O5F 1.37(2) . ? C42F C43F 1.3900 . ? C43F C44F 1.3900 . ? C44F H44F 0.9300 . ? C8M H8M 0.9300 . ? N1G C1G 1.3900 . ? N1G C5G 1.3900 . ? C1G C2G 1.3900 . ? C1G H1G 0.9300 . ? C2G C3G 1.3900 . ? C2G H2G 0.9300 . ? C3G C4G 1.3900 . ? C3G H3G 0.9300 . ? C4G C5G 1.3900 . ? C4G C18G 1.45(3) . ? C5G H5G 0.9300 . ? C6G C7G 1.36(4) . ? C6G C19G 1.39(4) . ? C6G H6G 0.9300 . ? C7G C8G 1.49(4) . ? C7G H7G 0.9300 . ? C8G C9G 1.29(4) . ? C8G H8G 0.9300 . ? C9G C10G 1.37(4) . ? C9G H9G 0.9300 . ? C10G C19G 1.46(4) . ? C10G C11G 1.50(4) . ? C11G C12G 1.46(4) . ? C11G C39G 1.47(3) . ? C12G C13G 1.38(4) . ? C12G C17G 1.45(4) . ? C13G C14G 1.23(4) . ? C13G H13H 0.9300 . ? C14G C15G 1.37(4) . ? C14G H14G 0.9300 . ? C15G C16G 1.52(4) . ? C15G H15G 0.9300 . ? C16G C17G 1.44(4) . ? C16G H16G 0.9300 . ? C17G C18G 1.48(4) . ? C18G C19G 1.43(4) . ? N2G C20G 1.3900 . ? N2G C24G 1.3900 . ? C20G C21G 1.3900 . ? C20G H20G 0.9300 . ? C21G C22G 1.3900 . ? C21G H21G 0.9300 . ? C22G C23G 1.3900 . ? C22G H22G 0.9300 . ? C23G C24G 1.3900 . ? C23G C37G 1.56(3) . ? C24G H24G 0.9300 . ? C25G C26G 1.376(17) . ? C25G C38G 1.385(18) . ? C25G H25G 0.9300 . ? C26G C27G 1.376(18) . ? C26G H26G 0.9300 . ? C27G C28G 1.30(3) . ? C27G H27D 0.9300 . ? C28G C29G 1.40(3) . ? C28G H28G 0.9300 . ? C29G C38G 1.39(4) . ? C29G C30G 1.42(3) . ? C30G C31G 1.38(3) . ? C30G C43G 1.52(3) . ? C31G C36G 1.40(4) . ? C31G C32G 1.43(3) . ? C32G C33G 1.34(3) . ? C32G H32G 0.9300 . ? C33G C34G 1.33(3) . ? C33G H33G 0.9300 . ? C34G C35G 1.36(3) . ? C34G H34G 0.9300 . ? C35G C36G 1.55(4) . ? C35G H35G 0.9300 . ? C36G C37G 1.41(3) . ? C37G C38G 1.43(3) . ? C39G C40G 1.3900 . ? C39G C44G 1.3900 . ? C40G O1G 1.36(2) . ? C40G C41G 1.3900 . ? C41G O3G 1.34(2) . ? C41G C42G 1.3900 . ? C42G C43G 1.3900 . ? C42G O5G 1.43(2) . ? C43G C44G 1.3900 . ? C44G H44G 0.9300 . ? C1M H1M 0.9300 . ? N1H C1H 1.3900 . ? N1H C5H 1.3900 . ? C1H C2H 1.3900 . ? C1H H1H 0.9300 . ? C2H C3H 1.3900 . ? C2H H2H 0.9300 . ? C3H C4H 1.3900 . ? C3H H3H 0.9300 . ? C4H C5H 1.3900 . ? C4H C18H 1.46(3) . ? C5H H5H 0.9300 . ? C6H C19H 1.42(4) . ? C6H C7H 1.53(4) . ? C6H H6H 0.9300 . ? C7H C8H 1.24(4) . ? C7H H7H 0.9300 . ? C8H C9H 1.43(4) . ? C8H H8H 0.9300 . ? C9H C10H 1.52(4) . ? C9H H9H 0.9300 . ? C10H C19H 1.30(4) . ? C10H C11H 1.45(4) . ? C11H C12H 1.30(4) . ? C11H C39H 1.53(3) . ? C12H C13H 1.48(4) . ? C12H C17H 1.54(4) . ? C13H C14H 1.44(4) . ? C13H H13I 0.9300 . ? C14H C15H 1.39(4) . ? C14H H14H 0.9300 . ? C15H C16H 1.26(4) . ? C15H H15H 0.9300 . ? C16H C17H 1.39(4) . ? C16H H16K 0.9300 . ? C17H C18H 1.46(4) . ? C18H C19H 1.53(4) . ? N2H C20H 1.3900 . ? N2H C24H 1.3900 . ? C20H C21H 1.3900 . ? C20H H20H 0.9300 . ? C21H C22H 1.3900 . ? C21H H21H 0.9300 . ? C22H C23H 1.3900 . ? C22H H22H 0.9300 . ? C23H C24H 1.3900 . ? C23H C37H 1.49(3) . ? C24H H24H 0.9300 . ? C25H C38H 1.39(4) . ? C25H C26H 1.50(4) . ? C25H H25H 0.9300 . ? C26H C27H 1.45(4) . ? C26H H26I 0.9300 . ? C27H C28H 1.35(4) . ? C27H H27J 0.9300 . ? C28H C29H 1.46(4) . ? C28H H28H 0.9300 . ? C29H C30H 1.35(4) . ? C29H C38H 1.41(4) . ? C30H C31H 1.48(4) . ? C30H C43H 1.57(3) . ? C31H C32H 1.29(4) . ? C31H C36H 1.45(4) . ? C32H C33H 1.35(4) . ? C32H H32H 0.9300 . ? C33H C34H 1.40(4) . ? C33H H33H 0.9300 . ? C34H C35H 1.25(4) . ? C34H H34H 0.9300 . ? C35H C36H 1.55(4) . ? C35H H35H 0.9300 . ? C36H C37H 1.31(4) . ? C37H C38H 1.45(4) . ? C39H C40H 1.3900 . ? C39H C44H 1.3900 . ? C40H C41H 1.3900 . ? C40H O1H 1.45(2) . ? C41H O3H 1.38(2) . ? C41H C42H 1.3900 . ? C42H C43H 1.3900 . ? C42H O5H 1.426(19) . ? C43H C44H 1.3900 . ? C44H H44H 0.9300 . ? O1A C45A 1.430(9) . ? C45A C46A 1.488(10) . ? C45A H45A 0.9700 . ? C45A H45B 0.9700 . ? C46A O2A 1.422(9) . ? C46A H46A 0.9700 . ? C46A H46B 0.9700 . ? O2A C47A 1.425(9) . ? C47A H47A 0.9600 . ? C47A H47B 0.9600 . ? C47A H47C 0.9600 . ? O3A C48A 1.428(9) . ? C48A C49A 1.485(10) . ? C48A H48A 0.9700 . ? C48A H48B 0.9700 . ? C49A O4A 1.427(9) . ? C49A H49A 0.9700 . ? C49A H49B 0.9700 . ? O4A C50A 1.426(9) . ? C50A H50A 0.9600 . ? C50A H50B 0.9600 . ? C50A H50C 0.9600 . ? O5A C51A 1.427(9) . ? C51A C52A 1.485(10) . ? C51A H51A 0.9700 . ? C51A H51B 0.9700 . ? C52A O6A 1.424(9) . ? C52A H52A 0.9700 . ? C52A H52B 0.9700 . ? O6A C53A 1.426(9) . ? C53A H53A 0.9600 . ? C53A H53B 0.9600 . ? C53A H53C 0.9600 . ? O1B C45B 1.429(9) . ? C45B C46B 1.484(10) . ? C45B H45C 0.9700 . ? C45B H45D 0.9700 . ? C46B O2B 1.427(9) . ? C46B H46C 0.9700 . ? C46B H46D 0.9700 . ? O2B C47B 1.428(9) . ? C47B H47D 0.9600 . ? C47B H47E 0.9600 . ? C47B H47F 0.9600 . ? O3B C48B 1.421(9) . ? C48B C49B 1.482(10) . ? C48B H48C 0.9700 . ? C48B H48D 0.9700 . ? C49B O4B 1.426(9) . ? C49B H49C 0.9700 . ? C49B H49D 0.9700 . ? O4B C50B 1.424(9) . ? C50B H50D 0.9600 . ? C50B H50E 0.9600 . ? C50B H50F 0.9600 . ? O5B C51B 1.430(9) . ? C51B C52B 1.488(10) . ? C51B H51C 0.9700 . ? C51B H51D 0.9700 . ? C52B O6B 1.424(9) . ? C52B H52C 0.9700 . ? C52B H52D 0.9700 . ? O6B C53B 1.425(9) . ? C53B H53D 0.9600 . ? C53B H53E 0.9600 . ? C53B H53F 0.9600 . ? O1C C45C 1.422(9) . ? C45C C46C 1.485(10) . ? C45C H45E 0.9700 . ? C45C H45F 0.9700 . ? C46C O2C 1.427(9) . ? C46C H46E 0.9700 . ? C46C H46F 0.9700 . ? O2C C47C 1.425(9) . ? C47C H47G 0.9600 . ? C47C H47H 0.9600 . ? C47C H47I 0.9600 . ? O3C C48C 1.429(9) . ? C48C C49C 1.482(10) . ? C48C H48E 0.9700 . ? C48C H48F 0.9700 . ? C49C O4C 1.422(9) . ? C49C H49E 0.9700 . ? C49C H49F 0.9700 . ? O4C C50C 1.431(9) . ? C50C H50G 0.9600 . ? C50C H50H 0.9600 . ? C50C H50I 0.9600 . ? O5C C51C 1.427(9) . ? C51C C52C 1.484(10) . ? C51C H51E 0.9700 . ? C51C H51F 0.9700 . ? C52C O6C 1.424(9) . ? C52C H52E 0.9700 . ? C52C H52F 0.9700 . ? O6C C53C 1.423(9) . ? C53C H53G 0.9600 . ? C53C H53H 0.9600 . ? C53C H53I 0.9600 . ? O1D C45D 1.425(9) . ? C45D C46D 1.487(10) . ? C45D H45G 0.9700 . ? C45D H45H 0.9700 . ? C46D O2D 1.425(9) . ? C46D H46G 0.9700 . ? C46D H46H 0.9700 . ? O2D C47D 1.424(9) . ? C47D H47J 0.9600 . ? C47D H47K 0.9600 . ? C47D H47L 0.9600 . ? O3D C48D 1.426(9) . ? C48D C49D 1.488(11) . ? C48D H48G 0.9700 . ? C48D H48H 0.9700 . ? C49D O4D 1.426(9) . ? C49D H49G 0.9700 . ? C49D H49H 0.9700 . ? O4D C50D 1.417(9) . ? C50D H50J 0.9600 . ? C50D H50K 0.9600 . ? C50D H50L 0.9600 . ? O5D C51D 1.426(9) . ? C51D C52D 1.483(10) . ? C51D H51G 0.9700 . ? C51D H51H 0.9700 . ? C52D O6D 1.430(9) . ? C52D H52G 0.9700 . ? C52D H52H 0.9700 . ? O6D C53D 1.427(9) . ? C53D H53J 0.9600 . ? C53D H53K 0.9600 . ? C53D H53L 0.9600 . ? O1E C45E 1.425(9) . ? C45E C46E 1.483(10) . ? C45E H45I 0.9700 . ? C45E H45J 0.9700 . ? C46E O2E 1.423(9) . ? C46E H46I 0.9700 . ? C46E H46J 0.9700 . ? O2E C47E 1.424(9) . ? C47E H47M 0.9600 . ? C47E H47N 0.9600 . ? C47E H47O 0.9600 . ? O3E C48E 1.422(9) . ? C48E C49E 1.475(10) . ? C48E H48I 0.9700 . ? C48E H48J 0.9700 . ? C49E O4E 1.420(9) . ? C49E H49I 0.9700 . ? C49E H49J 0.9700 . ? O4E C50E 1.418(9) . ? C50E H50M 0.9600 . ? C50E H50N 0.9600 . ? C50E H50O 0.9600 . ? O5E C51E 1.426(9) . ? C51E C52E 1.477(10) . ? C51E H51I 0.9700 . ? C51E H51J 0.9700 . ? C52E O6E 1.419(9) . ? C52E H52I 0.9700 . ? C52E H52J 0.9700 . ? O6E C53E 1.417(9) . ? C53E H53M 0.9600 . ? C53E H53N 0.9600 . ? C53E H53O 0.9600 . ? O1F C45F 1.429(9) . ? C45F C46F 1.481(10) . ? C45F H45K 0.9700 . ? C45F H45L 0.9700 . ? C46F O2F 1.425(9) . ? C46F H46K 0.9700 . ? C46F H46L 0.9700 . ? O2F C47F 1.427(9) . ? C47F H47P 0.9600 . ? C47F H47Q 0.9600 . ? C47F H47R 0.9600 . ? O3F C48F 1.424(9) . ? C48F C49F 1.478(10) . ? C48F H48K 0.9700 . ? C48F H48L 0.9700 . ? C49F O4F 1.421(9) . ? C49F H49K 0.9700 . ? C49F H49L 0.9700 . ? O4F C50F 1.425(9) . ? C50F H50P 0.9600 . ? C50F H50Q 0.9600 . ? C50F H50R 0.9600 . ? O5F C51F 1.424(9) . ? C51F C52F 1.484(10) . ? C51F H51K 0.9700 . ? C51F H51L 0.9700 . ? C52F O6F 1.422(9) . ? C52F H52K 0.9700 . ? C52F H52L 0.9700 . ? O6F C53F 1.423(9) . ? C53F H53P 0.9600 . ? C53F H53Q 0.9600 . ? C53F H53R 0.9600 . ? O1G C45G 1.423(9) . ? C45G C46G 1.477(10) . ? C45G H45M 0.9700 . ? C45G H45N 0.9700 . ? C46G O2G 1.424(9) . ? C46G H46M 0.9700 . ? C46G H46N 0.9700 . ? O2G C47G 1.423(9) . ? C47G H47S 0.9600 . ? C47G H47T 0.9600 . ? C47G H47U 0.9600 . ? O3G C48G 1.427(9) . ? C48G C49G 1.486(10) . ? C48G H48M 0.9700 . ? C48G H48N 0.9700 . ? C49G O4G 1.422(9) . ? C49G H49M 0.9700 . ? C49G H49N 0.9700 . ? O4G C50G 1.420(9) . ? C50G H50S 0.9600 . ? C50G H50T 0.9600 . ? C50G H50U 0.9600 . ? O5G C51G 1.425(9) . ? C51G C52G 1.484(10) . ? C51G H51M 0.9700 . ? C51G H51N 0.9700 . ? C52G O6G 1.424(9) . ? C52G H52M 0.9700 . ? C52G H52N 0.9700 . ? O6G C53G 1.422(9) . ? C53G H53S 0.9600 . ? C53G H53T 0.9600 . ? C53G H53U 0.9600 . ? O1H C45H 1.423(9) . ? C45H C46H 1.477(10) . ? C45H H45O 0.9700 . ? C45H H45P 0.9700 . ? C46H O2H 1.420(9) . ? C46H H46O 0.9700 . ? C46H H46P 0.9700 . ? O2H C47H 1.423(9) . ? C47H H47V 0.9600 . ? C47H H47W 0.9600 . ? C47H H47X 0.9600 . ? O3H C48H 1.426(9) . ? C48H C49H 1.482(10) . ? C48H H48O 0.9700 . ? C48H H48P 0.9700 . ? C49H O4H 1.427(9) . ? C49H H49O 0.9700 . ? C49H H49P 0.9700 . ? O4H C50H 1.419(9) . ? C50H H50V 0.9600 . ? C50H H50W 0.9600 . ? C50H H50X 0.9600 . ? O5H C51H 1.428(9) . ? C51H C52H 1.483(10) . ? C51H H51O 0.9700 . ? C51H H51P 0.9700 . ? C52H O6H 1.418(9) . ? C52H H52O 0.9700 . ? C52H H52P 0.9700 . ? O6H C53H 1.426(9) . ? C53H H53V 0.9600 . ? C53H H53W 0.9600 . ? C53H H53X 0.9600 . ? C1T C2T 1.521(11) . ? C1T C17T 1.524(11) . ? C1T H1TA 0.9700 . ? C1T H1TB 0.9700 . ? C2T C3T 1.530(11) . ? C2T H2TA 0.9700 . ? C2T H2TB 0.9700 . ? C3T C4T 1.52(4) . ? C3T C15T 1.522(11) . ? C3T H3T 0.9800 . ? C4T C5T 1.523(11) . ? C4T H4TA 0.9700 . ? C4T H4TB 0.9700 . ? C5T C6T 1.521(11) . ? C5T H5TA 0.9700 . ? C5T H5TB 0.9700 . ? C6T C7T 1.525(11) . ? C6T C14T 1.525(11) . ? C6T H6T 0.9800 . ? C7T C8T 1.525(11) . ? C7T C11T 1.525(11) . ? C7T H7T 0.9800 . ? C8T C9T 1.531(11) . ? C8T H8TA 0.9700 . ? C8T H8TB 0.9700 . ? C9T C10T 1.528(11) . ? C9T H9TA 0.9700 . ? C9T H9TB 0.9700 . ? C10T C11T 1.529(11) . ? C10T H10A 0.9700 . ? C10T H10B 0.9700 . ? C11T C12T 1.525(11) . ? C11T C19T 1.527(11) . ? C12T C13T 1.524(11) . ? C12T H12A 0.9700 . ? C12T H12B 0.9700 . ? C13T C14T 1.527(11) . ? C13T H13J 0.9700 . ? C13T H13K 0.9700 . ? C14T C15T 1.524(11) . ? C14T H14T 0.9800 . ? C15T C16T 1.48(4) . ? C15T C18T 1.532(11) . ? C16T C17T 1.526(11) . ? C16T H16L 0.9700 . ? C16T H16M 0.9700 . ? C17T H17A 0.9700 . ? C17T H17B 0.9700 . ? C18T H18A 0.9600 . ? C18T H18B 0.9600 . ? C18T H18C 0.9600 . ? C19T H19A 0.9600 . ? C19T H19B 0.9600 . ? C19T H19C 0.9600 . ? C1S C17S 1.525(10) . ? C1S C2S 1.527(10) . ? C1S H1SA 0.9700 . ? C1S H1SB 0.9700 . ? C2S C3S 1.529(11) . ? C2S H2SA 0.9700 . ? C2S H2SB 0.9700 . ? C3S C15S 1.527(10) . ? C3S C4S 1.54(3) . ? C3S H3S 0.9800 . ? C4S C5S 1.528(11) . ? C4S H4SA 0.9700 . ? C4S H4SB 0.9700 . ? C5S C6S 1.524(10) . ? C5S H5SA 0.9700 . ? C5S H5SB 0.9700 . ? C6S C14S 1.526(10) . ? C6S C7S 1.528(10) . ? C6S H6S 0.9800 . ? C7S C11S 1.528(10) . ? C7S C8S 1.531(10) . ? C7S H7S 0.9800 . ? C8S C9S 1.534(11) . ? C8S H8SA 0.9700 . ? C8S H8SB 0.9700 . ? C9S C10S 1.526(11) . ? C9S H9SA 0.9700 . ? C9S H9SB 0.9700 . ? C10S C11S 1.532(10) . ? C10S H10C 0.9700 . ? C10S H10D 0.9700 . ? C11S C12S 1.527(10) . ? C11S C19S 1.532(10) . ? C12S C13S 1.528(11) . ? C12S H12C 0.9700 . ? C12S H12D 0.9700 . ? C13S C14S 1.528(10) . ? C13S H13L 0.9700 . ? C13S H13M 0.9700 . ? C14S C15S 1.528(10) . ? C14S H14S 0.9800 . ? C15S C16S 1.49(3) . ? C15S C18S 1.531(11) . ? C16S C17S 1.528(11) . ? C16S H16N 0.9700 . ? C16S H16O 0.9700 . ? C17S H17C 0.9700 . ? C17S H17D 0.9700 . ? C18S H18D 0.9600 . ? C18S H18E 0.9600 . ? C18S H18F 0.9600 . ? C19S H19D 0.9600 . ? C19S H19E 0.9600 . ? C19S H19F 0.9600 . ? N1N O3N 1.222(10) . ? N1N O1N 1.224(10) . ? N1N O2N 1.225(10) . ? N1O O3O 1.219(10) . ? N1O O1O 1.223(10) . ? N1O O2O 1.224(10) . ? N1P O1P 1.223(10) . ? N1P O2P 1.224(10) . ? N1P O3P 1.231(10) . ? N1Q O2Q 1.216(10) . ? N1Q O1Q 1.225(10) . ? N1Q O3Q 1.228(10) . ? N1R O1R 1.227(10) . ? N1R O3R 1.228(10) . ? N1R O2R 1.229(10) . ? N1M O1M 1.218(10) . ? N1M O2M 1.222(9) . ? N1M O3M 1.229(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1A N1A C5A 120.0 . . ? C1A N1A Pd01 123.0(8) . . ? C5A N1A Pd01 116.3(8) . . ? C2A C1A N1A 120.0 . . ? C2A C1A H1A 120.0 . . ? N1A C1A H1A 120.0 . . ? C1A C2A C3A 120.0 . . ? C1A C2A H2A 120.0 . . ? C3A C2A H2A 120.0 . . ? C4A C3A C2A 120.0 . . ? C4A C3A H3A 120.0 . . ? C2A C3A H3A 120.0 . . ? C3A C4A C5A 120.0 . . ? C3A C4A C18A 123.0(15) . . ? C5A C4A C18A 116.9(15) . . ? C4A C5A N1A 120.0 . . ? C4A C5A H5A 120.0 . . ? N1A C5A H5A 120.0 . . ? C19A C6A C7A 120(3) . . ? C19A C6A H6A 119.8 . . ? C7A C6A H6A 119.8 . . ? C8A C7A C6A 121(3) . . ? C8A C7A H7A 119.7 . . ? C6A C7A H7A 119.7 . . ? C9A C8A C7A 119(3) . . ? C9A C8A H8A 120.7 . . ? C7A C8A H8A 120.7 . . ? C8A C9A C10A 123(3) . . ? C8A C9A H9A 118.4 . . ? C10A C9A H9A 118.4 . . ? C11A C10A C19A 132(2) . . ? C11A C10A C9A 117(3) . . ? C19A C10A C9A 111(2) . . ? C10A C11A C39A 130(2) . . ? C10A C11A C12A 113(3) . . ? C39A C11A C12A 117(2) . . ? C17A C12A C13A 114(3) . . ? C17A C12A C11A 122(3) . . ? C13A C12A C11A 125(3) . . ? C14A C13A C12A 124(3) . . ? C14A C13A H13A 118.1 . . ? C12A C13A H13A 118.1 . . ? C13A C14A C15A 116(3) . . ? C13A C14A H14A 121.8 . . ? C15A C14A H14A 121.8 . . ? C16A C15A C14A 126(3) . . ? C16A C15A H15A 117.2 . . ? C14A C15A H15A 117.2 . . ? C15A C16A C17A 119(3) . . ? C15A C16A H16A 120.6 . . ? C17A C16A H16A 120.6 . . ? C18A C17A C12A 121(3) . . ? C18A C17A C16A 118(3) . . ? C12A C17A C16A 121(3) . . ? C17A C18A C4A 121(2) . . ? C17A C18A C19A 122(3) . . ? C4A C18A C19A 117(2) . . ? C6A C19A C10A 126(3) . . ? C6A C19A C18A 124(3) . . ? C10A C19A C18A 110(2) . . ? C20A N2A C24A 120.0 . . ? C20A N2A Pd02 120.7(9) . . ? C24A N2A Pd02 118.6(9) . . ? N2A C20A C21A 120.0 . . ? N2A C20A H20A 120.0 . . ? C21A C20A H20A 120.0 . . ? C20A C21A C22A 120.0 . . ? C20A C21A H21A 120.0 . . ? C22A C21A H21A 120.0 . . ? C23A C22A C21A 120.0 . . ? C23A C22A H22A 120.0 . . ? C21A C22A H22A 120.0 . . ? C24A C23A C22A 120.0 . . ? C24A C23A C37A 119.7(15) . . ? C22A C23A C37A 120.2(15) . . ? C23A C24A N2A 120.0 . . ? C23A C24A H24A 120.0 . . ? N2A C24A H24A 120.0 . . ? C26A C25A C38A 116(3) . . ? C26A C25A H25A 122.2 . . ? C38A C25A H25A 122.2 . . ? C27A C26A C25A 117(3) . . ? C27A C26A H26A 121.6 . . ? C25A C26A H26A 121.6 . . ? C28A C27A C26A 124(3) . . ? C28A C27A H27A 117.9 . . ? C26A C27A H27A 117.9 . . ? C27A C28A C29A 124(3) . . ? C27A C28A H28A 117.9 . . ? C29A C28A H28A 117.9 . . ? C28A C29A C38A 121(3) . . ? C28A C29A C30A 124(3) . . ? C38A C29A C30A 116(2) . . ? C31A C30A C29A 124(3) . . ? C31A C30A C43A 118(2) . . ? C29A C30A C43A 118(2) . . ? C32A C31A C30A 126(3) . . ? C32A C31A C36A 119(3) . . ? C30A C31A C36A 115(2) . . ? C33A C32A C31A 127(3) . . ? C33A C32A H32A 116.4 . . ? C31A C32A H32A 116.4 . . ? C32A C33A C34A 118(3) . . ? C32A C33A H33A 121.1 . . ? C34A C33A H33A 121.1 . . ? C35A C34A C33A 114(3) . . ? C35A C34A H34A 123.0 . . ? C33A C34A H34A 123.0 . . ? C34A C35A C36A 133(3) . . ? C34A C35A H35A 113.5 . . ? C36A C35A H35A 113.5 . . ? C37A C36A C35A 132(3) . . ? C37A C36A C31A 119(2) . . ? C35A C36A C31A 109(2) . . ? C36A C37A C38A 121(3) . . ? C36A C37A C23A 115(2) . . ? C38A C37A C23A 122(2) . . ? C29A C38A C37A 125(3) . . ? C29A C38A C25A 118(2) . . ? C37A C38A C25A 117(2) . . ? C40A C39A C44A 120.0 . . ? C40A C39A C11A 123.5(16) . . ? C44A C39A C11A 116.4(16) . . ? O1A C40A C39A 128.7(15) . . ? O1A C40A C41A 111.1(15) . . ? C39A C40A C41A 120.0 . . ? O3A C41A C42A 115.5(15) . . ? O3A C41A C40A 124.5(15) . . ? C42A C41A C40A 120.0 . . ? O5A C42A C41A 126.9(14) . . ? O5A C42A C43A 112.6(14) . . ? C41A C42A C43A 120.0 . . ? C42A C43A C44A 120.0 . . ? C42A C43A C30A 122.5(16) . . ? C44A C43A C30A 117.4(16) . . ? C43A C44A C39A 120.0 . . ? C43A C44A H44A 120.0 . . ? C39A C44A H44A 120.0 . . ? N1D Pd01 N1C 88.9(7) . . ? N1D Pd01 N1B 173.6(7) . . ? N1C Pd01 N1B 88.9(7) . . ? N1D Pd01 N1A 93.1(6) . . ? N1C Pd01 N1A 177.8(7) . . ? N1B Pd01 N1A 89.0(7) . . ? C1B N1B C5B 120.0 . . ? C1B N1B Pd01 123.0(9) . . ? C5B N1B Pd01 117.0(9) . . ? N1B C1B C2B 120.0 . . ? N1B C1B H1B 120.0 . . ? C2B C1B H1B 120.0 . . ? C3B C2B C1B 120.0 . . ? C3B C2B H2B 120.0 . . ? C1B C2B H2B 120.0 . . ? C4B C3B C2B 120.0 . . ? C4B C3B H3B 120.0 . . ? C2B C3B H3B 120.0 . . ? C3B C4B C5B 120.0 . . ? C3B C4B C18B 126.1(16) . . ? C5B C4B C18B 113.6(16) . . ? C4B C5B N1B 120.0 . . ? C4B C5B H5B 120.0 . . ? N1B C5B H5B 120.0 . . ? C7B C6B C19B 119(3) . . ? C7B C6B H6B 120.3 . . ? C19B C6B H6B 120.3 . . ? C8M C7B C6B 118(3) . . ? C8M C7B H7B 120.9 . . ? C6B C7B H7B 120.9 . . ? C8M C9B C10B 111(3) . . ? C8M C9B H9B 124.6 . . ? C10B C9B H9B 124.6 . . ? C11B C10B C19B 131(3) . . ? C11B C10B C9B 114(3) . . ? C19B C10B C9B 115(2) . . ? C10B C11B C39B 129(3) . . ? C10B C11B C12B 113(3) . . ? C39B C11B C12B 118(2) . . ? C17B C12B C13B 121(3) . . ? C17B C12B C11B 121(3) . . ? C13B C12B C11B 118(3) . . ? C12B C13B C14B 115(3) . . ? C12B C13B H13B 122.3 . . ? C14B C13B H13B 122.3 . . ? C15B C14B C13B 123(3) . . ? C15B C14B H14B 118.3 . . ? C13B C14B H14B 118.3 . . ? C14B C15B C16B 123(3) . . ? C14B C15B H15B 118.4 . . ? C16B C15B H15B 118.4 . . ? C15B C16B C17B 117(3) . . ? C15B C16B H16B 121.4 . . ? C17B C16B H16B 121.4 . . ? C12B C17B C18B 126(3) . . ? C12B C17B C16B 119(3) . . ? C18B C17B C16B 115(3) . . ? C4B C18B C17B 127(3) . . ? C4B C18B C19B 120(2) . . ? C17B C18B C19B 113(2) . . ? C10B C19B C6B 125(3) . . ? C10B C19B C18B 117(3) . . ? C6B C19B C18B 118(3) . . ? C20B N2B C24B 120.0 . . ? C20B N2B Pd02 121.5(8) . . ? C24B N2B Pd02 118.4(8) . . ? N2B C20B C21B 120.0 . . ? N2B C20B H20B 120.0 . . ? C21B C20B H20B 120.0 . . ? C20B C21B C22B 120.0 . . ? C20B C21B H21B 120.0 . . ? C22B C21B H21B 120.0 . . ? C23B C22B C21B 120.0 . . ? C23B C22B H22B 120.0 . . ? C21B C22B H22B 120.0 . . ? C22B C23B C24B 120.0 . . ? C22B C23B C37B 125.0(16) . . ? C24B C23B C37B 115.0(16) . . ? C23B C24B N2B 120.0 . . ? C23B C24B H24B 120.0 . . ? N2B C24B H24B 120.0 . . ? C26B C25B C38B 126(3) . . ? C26B C25B H25B 117.1 . . ? C38B C25B H25B 117.1 . . ? C25B C26B C27B 122(3) . . ? C25B C26B H26B 118.8 . . ? C27B C26B H26B 118.8 . . ? C28B C27B C26B 113(3) . . ? C28B C27B H27B 123.5 . . ? C26B C27B H27B 123.5 . . ? C29B C28B C27B 123(3) . . ? C29B C28B H28B 118.7 . . ? C27B C28B H28B 118.7 . . ? C30B C29B C28B 122(3) . . ? C30B C29B C38B 118(3) . . ? C28B C29B C38B 120(3) . . ? C29B C30B C31B 123(3) . . ? C29B C30B C43B 121(3) . . ? C31B C30B C43B 116(3) . . ? C32B C31B C30B 120(3) . . ? C32B C31B C36B 121(3) . . ? C30B C31B C36B 118(3) . . ? C31B C32B C33B 117(3) . . ? C31B C32B H32B 121.3 . . ? C33B C32B H32B 121.3 . . ? C34B C33B C32B 121(3) . . ? C34B C33B H33B 119.7 . . ? C32B C33B H33B 119.7 . . ? C33B C34B C35B 125(3) . . ? C33B C34B H34B 117.4 . . ? C35B C34B H34B 117.4 . . ? C34B C35B C36B 117(3) . . ? C34B C35B H35B 121.6 . . ? C36B C35B H35B 121.6 . . ? C37B C36B C35B 121(3) . . ? C37B C36B C31B 120(3) . . ? C35B C36B C31B 118(3) . . ? C36B C37B C38B 121(3) . . ? C36B C37B C23B 118(3) . . ? C38B C37B C23B 121(3) . . ? C25B C38B C37B 125(3) . . ? C25B C38B C29B 116(3) . . ? C37B C38B C29B 119(3) . . ? C40B C39B C44B 120.0 . . ? C40B C39B C11B 122.3(16) . . ? C44B C39B C11B 116.9(16) . . ? C41B C40B C39B 120.0 . . ? C41B C40B O1B 120.9(15) . . ? C39B C40B O1B 119.0(15) . . ? O3B C41B C42B 128.2(15) . . ? O3B C41B C40B 111.8(15) . . ? C42B C41B C40B 120.0 . . ? O5B C42B C41B 112.8(15) . . ? O5B C42B C43B 127.1(15) . . ? C41B C42B C43B 120.0 . . ? C44B C43B C42B 120.0 . . ? C44B C43B C30B 118.0(16) . . ? C42B C43B C30B 121.4(16) . . ? C43B C44B C39B 120.0 . . ? C43B C44B H44B 120.0 . . ? C39B C44B H44B 120.0 . . ? N2C Pd02 N2A 176.2(7) . . ? N2C Pd02 N2D 89.5(7) . . ? N2A Pd02 N2D 89.7(7) . . ? N2C Pd02 N2B 90.7(7) . . ? N2A Pd02 N2B 89.9(7) . . ? N2D Pd02 N2B 178.1(7) . . ? C1C N1C C5C 120.0 . . ? C1C N1C Pd01 118.9(8) . . ? C5C N1C Pd01 120.5(8) . . ? C2C C1C N1C 120.0 . . ? C2C C1C H1C 120.0 . . ? N1C C1C H1C 120.0 . . ? C1C C2C C3C 120.0 . . ? C1C C2C H2C 120.0 . . ? C3C C2C H2C 120.0 . . ? C4C C3C C2C 120.0 . . ? C4C C3C H3C 120.0 . . ? C2C C3C H3C 120.0 . . ? C5C C4C C3C 120.0 . . ? C5C C4C C18C 114.9(14) . . ? C3C C4C C18C 125.0(14) . . ? C4C C5C N1C 120.0 . . ? C4C C5C H5C 120.0 . . ? N1C C5C H5C 120.0 . . ? C7C C6C C19C 122(3) . . ? C7C C6C H6C 119.2 . . ? C19C C6C H6C 119.2 . . ? C6C C7C C8C 127(3) . . ? C6C C7C H7C 116.4 . . ? C8C C7C H7C 116.4 . . ? C9C C8C C7C 111(2) . . ? C9C C8C H8C 124.5 . . ? C7C C8C H8C 124.5 . . ? C8C C9C C10C 127(2) . . ? C8C C9C H9C 116.4 . . ? C10C C9C H9C 116.4 . . ? C11C C10C C19C 131(3) . . ? C11C C10C C9C 119(2) . . ? C19C C10C C9C 110(2) . . ? C10C C11C C39C 127(3) . . ? C10C C11C C12C 116(2) . . ? C39C C11C C12C 117(2) . . ? C17C C12C C13C 120(3) . . ? C17C C12C C11C 115(2) . . ? C13C C12C C11C 125(2) . . ? C14C C13C C12C 123(3) . . ? C14C C13C H13C 118.3 . . ? C12C C13C H13C 118.3 . . ? C13C C14C C15C 115(3) . . ? C13C C14C H14C 122.6 . . ? C15C C14C H14C 122.6 . . ? C16C C15C C14C 133(3) . . ? C16C C15C H15C 113.6 . . ? C14C C15C H15C 113.6 . . ? C15C C16C C17C 112(2) . . ? C15C C16C H16C 123.8 . . ? C17C C16C H16C 123.8 . . ? C18C C17C C12C 124(3) . . ? C18C C17C C16C 119(2) . . ? C12C C17C C16C 116(3) . . ? C17C C18C C19C 120(3) . . ? C17C C18C C4C 120(3) . . ? C19C C18C C4C 119(2) . . ? C18C C19C C10C 112(2) . . ? C18C C19C C6C 125(3) . . ? C10C C19C C6C 122(3) . . ? C20C N2C C24C 120.0 . . ? C20C N2C Pd02 122.3(8) . . ? C24C N2C Pd02 117.7(8) . . ? N2C C20C C21C 120.0 . . ? N2C C20C H20C 120.0 . . ? C21C C20C H20C 120.0 . . ? C20C C21C C22C 120.0 . . ? C20C C21C H21C 120.0 . . ? C22C C21C H21C 120.0 . . ? C23C C22C C21C 120.0 . . ? C23C C22C H22C 120.0 . . ? C21C C22C H22C 120.0 . . ? C22C C23C C24C 120.0 . . ? C22C C23C C37C 124.4(15) . . ? C24C C23C C37C 115.6(15) . . ? C23C C24C N2C 120.0 . . ? C23C C24C H24C 120.0 . . ? N2C C24C H24C 120.0 . . ? C26C C25C C38C 115(3) . . ? C26C C25C H25C 122.5 . . ? C38C C25C H25C 122.4 . . ? C25C C26C C27C 125(3) . . ? C25C C26C H26C 117.6 . . ? C27C C26C H26C 117.6 . . ? C28C C27C C26C 113(2) . . ? C28C C27C H27C 123.6 . . ? C26C C27C H27C 123.6 . . ? C29C C28C C27C 128(2) . . ? C29C C28C H28C 115.9 . . ? C27C C28C H28C 115.9 . . ? C38C C29C C28C 113(2) . . ? C38C C29C C30C 123(2) . . ? C28C C29C C30C 124(2) . . ? C31C C30C C29C 124(2) . . ? C31C C30C C43C 113.4(18) . . ? C29C C30C C43C 122(2) . . ? C30C C31C C32C 126(2) . . ? C30C C31C C36C 118.0(19) . . ? C32C C31C C36C 116(2) . . ? C31C C32C C33C 118(2) . . ? C31C C32C H32C 121.2 . . ? C33C C32C H32C 121.2 . . ? C32C C33C C34C 124(2) . . ? C32C C33C H33C 118.0 . . ? C34C C33C H33C 118.0 . . ? C35C C34C C33C 122(2) . . ? C35C C34C H34C 119.2 . . ? C33C C34C H34C 119.2 . . ? C36C C35C C34C 113(2) . . ? C36C C35C H35C 123.3 . . ? C34C C35C H35C 123.3 . . ? C35C C36C C37C 113(2) . . ? C35C C36C C31C 127.4(18) . . ? C37C C36C C31C 119(2) . . ? C36C C37C C23C 123(2) . . ? C36C C37C C38C 120(2) . . ? C23C C37C C38C 116.4(18) . . ? C29C C38C C25C 126(2) . . ? C29C C38C C37C 116(2) . . ? C25C C38C C37C 119(2) . . ? C40C C39C C44C 120.0 . . ? C40C C39C C11C 126.3(15) . . ? C44C C39C C11C 113.2(14) . . ? O1C C40C C41C 116.8(13) . . ? O1C C40C C39C 123.2(13) . . ? C41C C40C C39C 120.0 . . ? O3C C41C C42C 118.8(14) . . ? O3C C41C C40C 121.0(14) . . ? C42C C41C C40C 120.0 . . ? O5C C42C C41C 120.6(13) . . ? O5C C42C C43C 119.4(13) . . ? C41C C42C C43C 120.0 . . ? C44C C43C C42C 120.0 . . ? C44C C43C C30C 117.7(14) . . ? C42C C43C C30C 122.3(14) . . ? C43C C44C C39C 120.0 . . ? C43C C44C H44C 120.0 . . ? C39C C44C H44C 120.0 . . ? N1F Pd03 N1E 87.6(7) . . ? N1F Pd03 N1G 89.6(7) . . ? N1E Pd03 N1G 177.1(7) . . ? N1F Pd03 N1H 177.1(7) . . ? N1E Pd03 N1H 94.1(7) . . ? N1G Pd03 N1H 88.7(7) . . ? C1D N1D C5D 120.0 . . ? C1D N1D Pd01 120.8(6) . . ? C5D N1D Pd01 118.6(6) . . ? C2D C1D N1D 120.0 . . ? C2D C1D H1D 120.0 . . ? N1D C1D H1D 120.0 . . ? C1D C2D C3D 120.0 . . ? C1D C2D H2D 120.0 . . ? C3D C2D H2D 120.0 . . ? C4D C3D C2D 120.0 . . ? C4D C3D H3D 120.0 . . ? C2D C3D H3D 120.0 . . ? C3D C4D C5D 120.0 . . ? C3D C4D C18D 124.0(13) . . ? C5D C4D C18D 115.9(13) . . ? C4D C5D N1D 120.0 . . ? C4D C5D H5D 120.0 . . ? N1D C5D H5D 120.0 . . ? C19D C6D C7D 122(2) . . ? C19D C6D H6D 119.0 . . ? C7D C6D H6D 119.0 . . ? C6D C7D C8D 115(2) . . ? C6D C7D H7D 122.5 . . ? C8D C7D H7D 122.5 . . ? C9D C8D C7D 126(2) . . ? C9D C8D H8D 116.8 . . ? C7D C8D H8D 116.8 . . ? C8D C9D C10D 114(2) . . ? C8D C9D H9D 123.2 . . ? C10D C9D H9D 123.2 . . ? C11D C10D C9D 119(2) . . ? C11D C10D C19D 120(2) . . ? C9D C10D C19D 121(2) . . ? C10D C11D C12D 119(2) . . ? C10D C11D C39D 120(2) . . ? C12D C11D C39D 121(2) . . ? C11D C12D C13D 119(2) . . ? C11D C12D C17D 116.3(19) . . ? C13D C12D C17D 124.8(19) . . ? C12D C13D C14D 110(2) . . ? C12D C13D H13D 125.1 . . ? C14D C13D H13D 125.1 . . ? C15D C14D C13D 128(2) . . ? C15D C14D H14D 116.2 . . ? C13D C14D H14D 116.2 . . ? C16D C15D C14D 120(2) . . ? C16D C15D H15D 120.0 . . ? C14D C15D H15D 120.0 . . ? C15D C16D C17D 119.3(19) . . ? C15D C16D H16D 120.4 . . ? C17D C16D H16D 120.4 . . ? C18D C17D C16D 115(2) . . ? C18D C17D C12D 127.1(17) . . ? C16D C17D C12D 118.3(17) . . ? C4D C18D C17D 126.6(18) . . ? C4D C18D C19D 121.1(19) . . ? C17D C18D C19D 112(2) . . ? C6D C19D C18D 113(2) . . ? C6D C19D C10D 122(2) . . ? C18D C19D C10D 125(2) . . ? C20D N2D C24D 120.0 . . ? C20D N2D Pd02 115.8(8) . . ? C24D N2D Pd02 124.2(8) . . ? N2D C20D C21D 120.0 . . ? N2D C20D H20D 120.0 . . ? C21D C20D H20D 120.0 . . ? C22D C21D C20D 120.0 . . ? C22D C21D H21D 120.0 . . ? C20D C21D H21D 120.0 . . ? C21D C22D C23D 120.0 . . ? C21D C22D H22D 120.0 . . ? C23D C22D H22D 120.0 . . ? C24D C23D C22D 120.0 . . ? C24D C23D C37D 111.5(14) . . ? C22D C23D C37D 128.5(15) . . ? C23D C24D N2D 120.0 . . ? C23D C24D H24D 120.0 . . ? N2D C24D H24D 120.0 . . ? C26D C25D C38D 129(3) . . ? C26D C25D H25D 115.5 . . ? C38D C25D H25D 115.5 . . ? C25D C26D C27D 118(3) . . ? C25D C26D H26D 121.1 . . ? C27D C26D H26D 121.1 . . ? C28D C27D C26D 121(2) . . ? C28D C27D H27E 119.6 . . ? C26D C27D H27E 119.6 . . ? C27D C28D C29D 115(3) . . ? C27D C28D H28D 122.6 . . ? C29D C28D H28D 122.6 . . ? C30D C29D C38D 119(3) . . ? C30D C29D C28D 121(3) . . ? C38D C29D C28D 119(3) . . ? C31D C30D C29D 123(3) . . ? C31D C30D C43D 121(3) . . ? C29D C30D C43D 115(2) . . ? C30D C31D C36D 119(3) . . ? C30D C31D C32D 126(3) . . ? C36D C31D C32D 115(3) . . ? C33D C32D C31D 120(3) . . ? C33D C32D H32D 120.1 . . ? C31D C32D H32D 120.1 . . ? C34D C33D C32D 127(3) . . ? C34D C33D H33D 116.4 . . ? C32D C33D H33D 116.4 . . ? C33D C34D C35D 112(3) . . ? C33D C34D H34D 124.2 . . ? C35D C34D H34D 124.2 . . ? C34D C35D C36D 129(3) . . ? C34D C35D H35D 115.3 . . ? C36D C35D H35D 115.3 . . ? C37D C36D C31D 121(3) . . ? C37D C36D C35D 122(3) . . ? C31D C36D C35D 117(3) . . ? C38D C37D C36D 119(3) . . ? C38D C37D C23D 116(3) . . ? C36D C37D C23D 124(2) . . ? C37D C38D C29D 119(3) . . ? C37D C38D C25D 125(3) . . ? C29D C38D C25D 116(3) . . ? C40D C39D C44D 120.0 . . ? C40D C39D C11D 118.7(17) . . ? C44D C39D C11D 121.2(17) . . ? O1D C40D C41D 125.0(15) . . ? O1D C40D C39D 115.0(15) . . ? C41D C40D C39D 120.0 . . ? C40D C41D C42D 120.0 . . ? C40D C41D O3D 121.6(16) . . ? C42D C41D O3D 118.2(16) . . ? C43D C42D C41D 120.0 . . ? C43D C42D O5D 117.9(16) . . ? C41D C42D O5D 122.0(16) . . ? C42D C43D C44D 120.0 . . ? C42D C43D C30D 122.4(15) . . ? C44D C43D C30D 117.4(15) . . ? C43D C44D C39D 120.0 . . ? C43D C44D H44D 120.0 . . ? C39D C44D H44D 120.0 . . ? N2E Pd04 N2H 90.8(7) . . ? N2E Pd04 N2F 88.1(7) . . ? N2H Pd04 N2F 176.3(7) . . ? N2E Pd04 N2G 177.3(7) . . ? N2H Pd04 N2G 88.5(7) . . ? N2F Pd04 N2G 92.4(7) . . ? C1E N1E C5E 120.0 . . ? C1E N1E Pd03 121.3(8) . . ? C5E N1E Pd03 118.7(8) . . ? N1E C1E C2E 120.0 . . ? N1E C1E H1E 120.0 . . ? C2E C1E H1E 120.0 . . ? C3E C2E C1E 120.0 . . ? C3E C2E H2E 120.0 . . ? C1E C2E H2E 120.0 . . ? C2E C3E C4E 120.0 . . ? C2E C3E H3E 120.0 . . ? C4E C3E H3E 120.0 . . ? C5E C4E C3E 120.0 . . ? C5E C4E C18E 117.5(15) . . ? C3E C4E C18E 122.5(15) . . ? C4E C5E N1E 120.0 . . ? C4E C5E H5E 120.0 . . ? N1E C5E H5E 120.0 . . ? C7E C6E C19E 123(3) . . ? C7E C6E H6E 118.6 . . ? C19E C6E H6E 118.6 . . ? C6E C7E C8E 117(3) . . ? C6E C7E H7E 121.4 . . ? C8E C7E H7E 121.4 . . ? C9E C8E C7E 120(3) . . ? C9E C8E H8E 120.0 . . ? C7E C8E H8E 120.0 . . ? C8E C9E C10E 124(3) . . ? C8E C9E H9E 117.9 . . ? C10E C9E H9E 117.9 . . ? C19E C10E C11E 121(3) . . ? C19E C10E C9E 116(3) . . ? C11E C10E C9E 122(3) . . ? C10E C11E C12E 118(3) . . ? C10E C11E C39E 120(3) . . ? C12E C11E C39E 122(3) . . ? C17E C12E C11E 121(3) . . ? C17E C12E C13E 120(3) . . ? C11E C12E C13E 119(3) . . ? C14E C13E C12E 118(3) . . ? C14E C13E H13F 121.2 . . ? C12E C13E H13F 121.2 . . ? C15E C14E C13E 127(3) . . ? C15E C14E H14E 116.6 . . ? C13E C14E H14E 116.6 . . ? C14E C15E C16E 120(3) . . ? C14E C15E H15E 120.1 . . ? C16E C15E H15E 120.1 . . ? C17E C16E C15E 116(3) . . ? C17E C16E H16F 122.1 . . ? C15E C16E H16F 122.1 . . ? C12E C17E C18E 122(3) . . ? C12E C17E C16E 120(3) . . ? C18E C17E C16E 118(3) . . ? C17E C18E C19E 118(3) . . ? C17E C18E C4E 122(3) . . ? C19E C18E C4E 119(3) . . ? C10E C19E C18E 120(3) . . ? C10E C19E C6E 118(3) . . ? C18E C19E C6E 121(3) . . ? C20E N2E C24E 120.0 . . ? C20E N2E Pd04 122.4(8) . . ? C24E N2E Pd04 117.6(8) . . ? N2E C20E C21E 120.0 . . ? N2E C20E H20E 120.0 . . ? C21E C20E H20E 120.0 . . ? C20E C21E C22E 120.0 . . ? C20E C21E H21E 120.0 . . ? C22E C21E H21E 120.0 . . ? C21E C22E C23E 120.0 . . ? C21E C22E H22E 120.0 . . ? C23E C22E H22E 120.0 . . ? C24E C23E C22E 120.0 . . ? C24E C23E C37E 115.9(14) . . ? C22E C23E C37E 124.1(14) . . ? C23E C24E N2E 120.0 . . ? C23E C24E H24E 120.0 . . ? N2E C24E H24E 120.0 . . ? C26E C25E C38E 124(3) . . ? C26E C25E H25E 117.9 . . ? C38E C25E H25E 117.9 . . ? C25E C26E C27E 114(2) . . ? C25E C26E H26E 122.9 . . ? C27E C26E H26E 122.9 . . ? C1M C27E C26E 119(3) . . ? C1M C27E H27F 120.5 . . ? C26E C27E H27F 120.5 . . ? C30E C29E C1M 126(3) . . ? C30E C29E C38E 119(3) . . ? C1M C29E C38E 115(3) . . ? C29E C30E C31E 125(3) . . ? C29E C30E C43E 122(2) . . ? C31E C30E C43E 113(2) . . ? C32E C31E C36E 119(2) . . ? C32E C31E C30E 128(3) . . ? C36E C31E C30E 113(2) . . ? C33E C32E C31E 131(3) . . ? C33E C32E H32E 114.5 . . ? C31E C32E H32E 114.5 . . ? C32E C33E C34E 112(3) . . ? C32E C33E H33E 124.0 . . ? C34E C33E H33E 123.9 . . ? C35E C34E C33E 122(3) . . ? C35E C34E H34E 119.2 . . ? C33E C34E H34E 119.2 . . ? C34E C35E C36E 121(3) . . ? C34E C35E H35E 119.5 . . ? C36E C35E H35E 119.5 . . ? C37E C36E C35E 124(3) . . ? C37E C36E C31E 121(3) . . ? C35E C36E C31E 114(3) . . ? C36E C37E C38E 127(3) . . ? C36E C37E C23E 120(2) . . ? C38E C37E C23E 113(2) . . ? C25E C38E C37E 125(3) . . ? C25E C38E C29E 119(3) . . ? C37E C38E C29E 115(3) . . ? C40E C39E C44E 120.0 . . ? C40E C39E C11E 124.9(16) . . ? C44E C39E C11E 113.8(16) . . ? C41E C40E C39E 120.0 . . ? C41E C40E O1E 114.0(14) . . ? C39E C40E O1E 123.2(14) . . ? C42E C41E C40E 120.0 . . ? C42E C41E O3E 124.8(14) . . ? C40E C41E O3E 114.6(14) . . ? O5E C42E C41E 115.7(15) . . ? O5E C42E C43E 124.3(15) . . ? C41E C42E C43E 120.0 . . ? C44E C43E C42E 120.0 . . ? C44E C43E C30E 121.2(14) . . ? C42E C43E C30E 118.8(14) . . ? C43E C44E C39E 120.0 . . ? C43E C44E H44E 120.0 . . ? C39E C44E H44E 120.0 . . ? C1F N1F C5F 120.0 . . ? C1F N1F Pd03 125.1(8) . . ? C5F N1F Pd03 114.6(8) . . ? N1F C1F C2F 120.0 . . ? N1F C1F H1F 120.0 . . ? C2F C1F H1F 120.0 . . ? C3F C2F C1F 120.0 . . ? C3F C2F H2F 120.0 . . ? C1F C2F H2F 120.0 . . ? C2F C3F C4F 120.0 . . ? C2F C3F H3F 120.0 . . ? C4F C3F H3F 120.0 . . ? C3F C4F C5F 120.0 . . ? C3F C4F C18F 122.5(14) . . ? C5F C4F C18F 117.1(14) . . ? C4F C5F N1F 120.0 . . ? C4F C5F H5F 120.0 . . ? N1F C5F H5F 120.0 . . ? C7F C6F C19F 130(3) . . ? C7F C6F H6F 114.9 . . ? C19F C6F H6F 114.9 . . ? C6F C7F C8F 117(3) . . ? C6F C7F H7F 121.4 . . ? C8F C7F H7F 121.4 . . ? C9F C8F C7F 118(3) . . ? C9F C8F H8F 121.0 . . ? C7F C8F H8F 121.0 . . ? C8F C9F C10F 126(3) . . ? C8F C9F H9F 116.9 . . ? C10F C9F H9F 116.8 . . ? C19F C10F C11F 120(2) . . ? C19F C10F C9F 120(2) . . ? C11F C10F C9F 120(3) . . ? C12F C11F C10F 117(3) . . ? C12F C11F C39F 118(2) . . ? C10F C11F C39F 124(2) . . ? C11F C12F C13F 121(3) . . ? C11F C12F C17F 118(2) . . ? C13F C12F C17F 121(2) . . ? C14F C13F C12F 116(3) . . ? C14F C13F H13G 121.9 . . ? C12F C13F H13G 121.9 . . ? C13F C14F C15F 127(3) . . ? C13F C14F H14F 116.4 . . ? C15F C14F H14F 116.5 . . ? C16F C15F C14F 114(3) . . ? C16F C15F H15F 123.0 . . ? C14F C15F H15F 123.0 . . ? C15F C16F C17F 128(3) . . ? C15F C16F H16E 116.2 . . ? C17F C16F H16E 116.2 . . ? C18F C17F C16F 125(3) . . ? C18F C17F C12F 121(3) . . ? C16F C17F C12F 113(2) . . ? C17F C18F C19F 125(3) . . ? C17F C18F C4F 120(2) . . ? C19F C18F C4F 115(2) . . ? C18F C19F C10F 118(2) . . ? C18F C19F C6F 134(3) . . ? C10F C19F C6F 107(2) . . ? C20F N2F C24F 120.0 . . ? C20F N2F Pd04 120.2(8) . . ? C24F N2F Pd04 119.4(8) . . ? C21F C20F N2F 120.0 . . ? C21F C20F H20F 120.0 . . ? N2F C20F H20F 120.0 . . ? C20F C21F C22F 120.0 . . ? C20F C21F H21F 120.0 . . ? C22F C21F H21F 120.0 . . ? C23F C22F C21F 120.0 . . ? C23F C22F H22F 120.0 . . ? C21F C22F H22F 120.0 . . ? C22F C23F C24F 120.0 . . ? C22F C23F C37F 120.4(13) . . ? C24F C23F C37F 119.5(13) . . ? C23F C24F N2F 120.0 . . ? C23F C24F H24F 120.0 . . ? N2F C24F H24F 120.0 . . ? C38F C25F C26F 131(3) . . ? C38F C25F H25F 114.6 . . ? C26F C25F H25F 114.6 . . ? C25F C26F C27F 105(2) . . ? C25F C26F H26F 127.7 . . ? C27F C26F H26F 127.7 . . ? C28F C27F C26F 127(2) . . ? C28F C27F H27G 116.4 . . ? C26F C27F H27G 116.4 . . ? C29F C28F C27F 122(3) . . ? C29F C28F H28F 119.2 . . ? C27F C28F H28F 119.2 . . ? C30F C29F C28F 122(3) . . ? C30F C29F C38F 123(3) . . ? C28F C29F C38F 115(3) . . ? C29F C30F C31F 126(2) . . ? C29F C30F C43F 124(2) . . ? C31F C30F C43F 108(2) . . ? C32F C31F C36F 125(3) . . ? C32F C31F C30F 126(3) . . ? C36F C31F C30F 109(2) . . ? C31F C32F C33F 118(3) . . ? C31F C32F H32F 121.2 . . ? C33F C32F H32F 121.2 . . ? C32F C33F C34F 129(3) . . ? C32F C33F H33F 115.7 . . ? C34F C33F H33F 115.7 . . ? C33F C34F C35F 113(3) . . ? C33F C34F H34F 123.3 . . ? C35F C34F H34F 123.3 . . ? C36F C35F C34F 121(3) . . ? C36F C35F H35F 119.5 . . ? C34F C35F H35F 119.5 . . ? C35F C36F C37F 120(3) . . ? C35F C36F C31F 113(3) . . ? C37F C36F C31F 126(3) . . ? C36F C37F C38F 121(2) . . ? C36F C37F C23F 124(2) . . ? C38F C37F C23F 115(2) . . ? C25F C38F C29F 120(3) . . ? C25F C38F C37F 124(3) . . ? C29F C38F C37F 115(3) . . ? C40F C39F C44F 120.0 . . ? C40F C39F C11F 115.6(15) . . ? C44F C39F C11F 124.1(15) . . ? C39F C40F C41F 120.0 . . ? C39F C40F O1F 119.7(12) . . ? C41F C40F O1F 119.6(13) . . ? C42F C41F C40F 120.0 . . ? C42F C41F O3F 121.2(13) . . ? C40F C41F O3F 118.8(13) . . ? O5F C42F C41F 114.4(13) . . ? O5F C42F C43F 125.4(13) . . ? C41F C42F C43F 120.0 . . ? C44F C43F C42F 120.0 . . ? C44F C43F C30F 115.2(14) . . ? C42F C43F C30F 123.4(14) . . ? C43F C44F C39F 120.0 . . ? C43F C44F H44F 120.0 . . ? C39F C44F H44F 120.0 . . ? C7B C8M C9B 131(3) . . ? C7B C8M H8M 114.4 . . ? C9B C8M H8M 114.4 . . ? C1G N1G C5G 120.0 . . ? C1G N1G Pd03 123.2(8) . . ? C5G N1G Pd03 116.7(8) . . ? N1G C1G C2G 120.0 . . ? N1G C1G H1G 120.0 . . ? C2G C1G H1G 120.0 . . ? C3G C2G C1G 120.0 . . ? C3G C2G H2G 120.0 . . ? C1G C2G H2G 120.0 . . ? C4G C3G C2G 120.0 . . ? C4G C3G H3G 120.0 . . ? C2G C3G H3G 120.0 . . ? C3G C4G C5G 120.0 . . ? C3G C4G C18G 114.5(15) . . ? C5G C4G C18G 125.5(15) . . ? C4G C5G N1G 120.0 . . ? C4G C5G H5G 120.0 . . ? N1G C5G H5G 120.0 . . ? C7G C6G C19G 113(3) . . ? C7G C6G H6G 123.3 . . ? C19G C6G H6G 123.3 . . ? C6G C7G C8G 127(2) . . ? C6G C7G H7G 116.7 . . ? C8G C7G H7G 116.7 . . ? C9G C8G C7G 115(3) . . ? C9G C8G H8G 122.4 . . ? C7G C8G H8G 122.3 . . ? C8G C9G C10G 124(3) . . ? C8G C9G H9G 118.2 . . ? C10G C9G H9G 118.2 . . ? C9G C10G C19G 119(3) . . ? C9G C10G C11G 118(3) . . ? C19G C10G C11G 123(3) . . ? C12G C11G C39G 123(2) . . ? C12G C11G C10G 117(3) . . ? C39G C11G C10G 120(2) . . ? C13G C12G C17G 117(3) . . ? C13G C12G C11G 122(3) . . ? C17G C12G C11G 121(3) . . ? C14G C13G C12G 128(3) . . ? C14G C13G H13H 115.9 . . ? C12G C13G H13H 115.9 . . ? C13G C14G C15G 119(3) . . ? C13G C14G H14G 120.5 . . ? C15G C14G H14G 120.5 . . ? C14G C15G C16G 122(2) . . ? C14G C15G H15G 118.8 . . ? C16G C15G H15G 118.8 . . ? C17G C16G C15G 113(3) . . ? C17G C16G H16G 123.7 . . ? C15G C16G H16G 123.7 . . ? C12G C17G C16G 120(3) . . ? C12G C17G C18G 120(2) . . ? C16G C17G C18G 121(3) . . ? C19G C18G C4G 117(2) . . ? C19G C18G C17G 122(3) . . ? C4G C18G C17G 120(2) . . ? C6G C19G C18G 122(3) . . ? C6G C19G C10G 121(3) . . ? C18G C19G C10G 117(2) . . ? C20G N2G C24G 120.0 . . ? C20G N2G Pd04 125.0(9) . . ? C24G N2G Pd04 114.2(9) . . ? N2G C20G C21G 120.0 . . ? N2G C20G H20G 120.0 . . ? C21G C20G H20G 120.0 . . ? C22G C21G C20G 120.0 . . ? C22G C21G H21G 120.0 . . ? C20G C21G H21G 120.0 . . ? C21G C22G C23G 120.0 . . ? C21G C22G H22G 120.0 . . ? C23G C22G H22G 120.0 . . ? C22G C23G C24G 120.0 . . ? C22G C23G C37G 123.4(15) . . ? C24G C23G C37G 116.5(15) . . ? C23G C24G N2G 120.0 . . ? C23G C24G H24G 120.0 . . ? N2G C24G H24G 120.0 . . ? C26G C25G C38G 123(2) . . ? C26G C25G H25G 118.3 . . ? C38G C25G H25G 118.3 . . ? C25G C26G C27G 120(2) . . ? C25G C26G H26G 119.8 . . ? C27G C26G H26G 119.8 . . ? C28G C27G C26G 112(2) . . ? C28G C27G H27D 124.1 . . ? C26G C27G H27D 124.1 . . ? C27G C28G C29G 134(3) . . ? C27G C28G H28G 113.1 . . ? C29G C28G H28G 113.1 . . ? C38G C29G C28G 112(2) . . ? C38G C29G C30G 124(2) . . ? C28G C29G C30G 124(3) . . ? C31G C30G C29G 119(2) . . ? C31G C30G C43G 119(2) . . ? C29G C30G C43G 122(2) . . ? C30G C31G C36G 122(2) . . ? C30G C31G C32G 123(2) . . ? C36G C31G C32G 115(2) . . ? C33G C32G C31G 131(3) . . ? C33G C32G H32G 114.6 . . ? C31G C32G H32G 114.6 . . ? C34G C33G C32G 113(3) . . ? C34G C33G H33G 123.7 . . ? C32G C33G H33G 123.7 . . ? C33G C34G C35G 127(3) . . ? C33G C34G H34G 116.7 . . ? C35G C34G H34G 116.7 . . ? C34G C35G C36G 119(2) . . ? C34G C35G H35G 120.5 . . ? C36G C35G H35G 120.5 . . ? C31G C36G C37G 115(3) . . ? C31G C36G C35G 114(2) . . ? C37G C36G C35G 130(3) . . ? C36G C37G C38G 127(2) . . ? C36G C37G C23G 122(2) . . ? C38G C37G C23G 111(2) . . ? C25G C38G C29G 118(2) . . ? C25G C38G C37G 129(2) . . ? C29G C38G C37G 112(2) . . ? C40G C39G C44G 120.0 . . ? C40G C39G C11G 123.4(15) . . ? C44G C39G C11G 116.6(15) . . ? O1G C40G C39G 123.0(15) . . ? O1G C40G C41G 117.0(15) . . ? C39G C40G C41G 120.0 . . ? O3G C41G C42G 119.5(16) . . ? O3G C41G C40G 120.3(16) . . ? C42G C41G C40G 120.0 . . ? C41G C42G C43G 120.0 . . ? C41G C42G O5G 125.6(13) . . ? C43G C42G O5G 113.9(13) . . ? C44G C43G C42G 120.0 . . ? C44G C43G C30G 116.5(15) . . ? C42G C43G C30G 123.4(15) . . ? C43G C44G C39G 120.0 . . ? C43G C44G H44G 120.0 . . ? C39G C44G H44G 120.0 . . ? C27E C1M C29E 128(3) . . ? C27E C1M H1M 116.1 . . ? C29E C1M H1M 116.1 . . ? C1H N1H C5H 120.0 . . ? C1H N1H Pd03 119.7(8) . . ? C5H N1H Pd03 120.2(8) . . ? N1H C1H C2H 120.0 . . ? N1H C1H H1H 120.0 . . ? C2H C1H H1H 120.0 . . ? C3H C2H C1H 120.0 . . ? C3H C2H H2H 120.0 . . ? C1H C2H H2H 120.0 . . ? C2H C3H C4H 120.0 . . ? C2H C3H H3H 120.0 . . ? C4H C3H H3H 120.0 . . ? C5H C4H C3H 120.0 . . ? C5H C4H C18H 114.5(15) . . ? C3H C4H C18H 125.4(15) . . ? C4H C5H N1H 120.0 . . ? C4H C5H H5H 120.0 . . ? N1H C5H H5H 120.0 . . ? C19H C6H C7H 109(2) . . ? C19H C6H H6H 125.6 . . ? C7H C6H H6H 125.6 . . ? C8H C7H C6H 128(3) . . ? C8H C7H H7H 116.0 . . ? C6H C7H H7H 116.0 . . ? C7H C8H C9H 120(3) . . ? C7H C8H H8H 119.9 . . ? C9H C8H H8H 119.9 . . ? C8H C9H C10H 117(3) . . ? C8H C9H H9H 121.7 . . ? C10H C9H H9H 121.7 . . ? C19H C10H C11H 123(3) . . ? C19H C10H C9H 118(3) . . ? C11H C10H C9H 119(2) . . ? C12H C11H C10H 120(3) . . ? C12H C11H C39H 119(2) . . ? C10H C11H C39H 120(2) . . ? C11H C12H C13H 122(3) . . ? C11H C12H C17H 123(3) . . ? C13H C12H C17H 115(2) . . ? C14H C13H C12H 119(2) . . ? C14H C13H H13I 120.3 . . ? C12H C13H H13I 120.3 . . ? C15H C14H C13H 118(2) . . ? C15H C14H H14H 120.8 . . ? C13H C14H H14H 120.8 . . ? C16H C15H C14H 125(3) . . ? C16H C15H H15H 117.6 . . ? C14H C15H H15H 117.6 . . ? C15H C16H C17H 124(3) . . ? C15H C16H H16K 118.0 . . ? C17H C16H H16K 118.0 . . ? C16H C17H C18H 126(3) . . ? C16H C17H C12H 118(2) . . ? C18H C17H C12H 115(2) . . ? C17H C18H C4H 118(2) . . ? C17H C18H C19H 117(2) . . ? C4H C18H C19H 124(2) . . ? C10H C19H C6H 128(3) . . ? C10H C19H C18H 121(3) . . ? C6H C19H C18H 112(2) . . ? C20H N2H C24H 120.0 . . ? C20H N2H Pd04 118.1(8) . . ? C24H N2H Pd04 121.6(8) . . ? C21H C20H N2H 120.0 . . ? C21H C20H H20H 120.0 . . ? N2H C20H H20H 120.0 . . ? C20H C21H C22H 120.0 . . ? C20H C21H H21H 120.0 . . ? C22H C21H H21H 120.0 . . ? C23H C22H C21H 120.0 . . ? C23H C22H H22H 120.0 . . ? C21H C22H H22H 120.0 . . ? C24H C23H C22H 120.0 . . ? C24H C23H C37H 117.2(14) . . ? C22H C23H C37H 122.7(14) . . ? C23H C24H N2H 120.0 . . ? C23H C24H H24H 120.0 . . ? N2H C24H H24H 120.0 . . ? C38H C25H C26H 124(3) . . ? C38H C25H H25H 118.0 . . ? C26H C25H H25H 118.0 . . ? C27H C26H C25H 114(2) . . ? C27H C26H H26I 123.1 . . ? C25H C26H H26I 123.1 . . ? C28H C27H C26H 124(3) . . ? C28H C27H H27J 118.2 . . ? C26H C27H H27J 118.2 . . ? C27H C28H C29H 119(3) . . ? C27H C28H H28H 120.4 . . ? C29H C28H H28H 120.4 . . ? C30H C29H C38H 121(3) . . ? C30H C29H C28H 117(3) . . ? C38H C29H C28H 122(3) . . ? C29H C30H C31H 125(3) . . ? C29H C30H C43H 124(2) . . ? C31H C30H C43H 111(2) . . ? C32H C31H C36H 126(3) . . ? C32H C31H C30H 126(3) . . ? C36H C31H C30H 108(2) . . ? C31H C32H C33H 120(3) . . ? C31H C32H H32H 120.2 . . ? C33H C32H H32H 120.3 . . ? C32H C33H C34H 121(3) . . ? C32H C33H H33H 119.7 . . ? C34H C33H H33H 119.7 . . ? C35H C34H C33H 122(3) . . ? C35H C34H H34H 118.8 . . ? C33H C34H H34H 118.8 . . ? C34H C35H C36H 122(3) . . ? C34H C35H H35H 119.1 . . ? C36H C35H H35H 119.1 . . ? C37H C36H C31H 131(2) . . ? C37H C36H C35H 119(2) . . ? C31H C36H C35H 109(2) . . ? C36H C37H C38H 116(3) . . ? C36H C37H C23H 126(2) . . ? C38H C37H C23H 117(2) . . ? C25H C38H C29H 116(3) . . ? C25H C38H C37H 125(3) . . ? C29H C38H C37H 118(2) . . ? C40H C39H C44H 120.0 . . ? C40H C39H C11H 118.5(16) . . ? C44H C39H C11H 121.4(16) . . ? C39H C40H C41H 120.0 . . ? C39H C40H O1H 114.8(13) . . ? C41H C40H O1H 122.4(13) . . ? O3H C41H C42H 119.0(14) . . ? O3H C41H C40H 121.0(14) . . ? C42H C41H C40H 120.0 . . ? C43H C42H C41H 120.0 . . ? C43H C42H O5H 122.0(13) . . ? C41H C42H O5H 117.4(13) . . ? C42H C43H C44H 120.0 . . ? C42H C43H C30H 123.8(14) . . ? C44H C43H C30H 115.7(14) . . ? C43H C44H C39H 120.0 . . ? C43H C44H H44H 120.0 . . ? C39H C44H H44H 120.0 . . ? C40A O1A C45A 118.5(18) . . ? O1A C45A C46A 108.8(17) . . ? O1A C45A H45A 109.9 . . ? C46A C45A H45A 109.9 . . ? O1A C45A H45B 109.9 . . ? C46A C45A H45B 109.9 . . ? H45A C45A H45B 108.3 . . ? O2A C46A C45A 107.4(16) . . ? O2A C46A H46A 110.2 . . ? C45A C46A H46A 110.2 . . ? O2A C46A H46B 110.2 . . ? C45A C46A H46B 110.2 . . ? H46A C46A H46B 108.5 . . ? C46A O2A C47A 110.4(17) . . ? O2A C47A H47A 109.5 . . ? O2A C47A H47B 109.5 . . ? H47A C47A H47B 109.5 . . ? O2A C47A H47C 109.5 . . ? H47A C47A H47C 109.5 . . ? H47B C47A H47C 109.5 . . ? C41A O3A C48A 118(2) . . ? O3A C48A C49A 115.8(17) . . ? O3A C48A H48A 108.3 . . ? C49A C48A H48A 108.3 . . ? O3A C48A H48B 108.3 . . ? C49A C48A H48B 108.3 . . ? H48A C48A H48B 107.4 . . ? O4A C49A C48A 110.6(16) . . ? O4A C49A H49A 109.5 . . ? C48A C49A H49A 109.5 . . ? O4A C49A H49B 109.5 . . ? C48A C49A H49B 109.5 . . ? H49A C49A H49B 108.1 . . ? C50A O4A C49A 111.8(18) . . ? O4A C50A H50A 109.5 . . ? O4A C50A H50B 109.5 . . ? H50A C50A H50B 109.5 . . ? O4A C50A H50C 109.5 . . ? H50A C50A H50C 109.5 . . ? H50B C50A H50C 109.5 . . ? C42A O5A C51A 123.3(17) . . ? O5A C51A C52A 105.9(16) . . ? O5A C51A H51A 110.6 . . ? C52A C51A H51A 110.6 . . ? O5A C51A H51B 110.6 . . ? C52A C51A H51B 110.5 . . ? H51A C51A H51B 108.7 . . ? O6A C52A C51A 112.9(17) . . ? O6A C52A H52A 109.0 . . ? C51A C52A H52A 109.0 . . ? O6A C52A H52B 109.0 . . ? C51A C52A H52B 109.0 . . ? H52A C52A H52B 107.8 . . ? C52A O6A C53A 112.8(18) . . ? O6A C53A H53A 109.5 . . ? O6A C53A H53B 109.5 . . ? H53A C53A H53B 109.5 . . ? O6A C53A H53C 109.5 . . ? H53A C53A H53C 109.5 . . ? H53B C53A H53C 109.5 . . ? C40B O1B C45B 110.9(18) . . ? O1B C45B C46B 110.5(16) . . ? O1B C45B H45C 109.6 . . ? C46B C45B H45C 109.6 . . ? O1B C45B H45D 109.6 . . ? C46B C45B H45D 109.5 . . ? H45C C45B H45D 108.1 . . ? O2B C46B C45B 111.8(17) . . ? O2B C46B H46C 109.3 . . ? C45B C46B H46C 109.3 . . ? O2B C46B H46D 109.3 . . ? C45B C46B H46D 109.3 . . ? H46C C46B H46D 107.9 . . ? C46B O2B C47B 110.2(16) . . ? O2B C47B H47D 109.5 . . ? O2B C47B H47E 109.5 . . ? H47D C47B H47E 109.5 . . ? O2B C47B H47F 109.5 . . ? H47D C47B H47F 109.5 . . ? H47E C47B H47F 109.5 . . ? C41B O3B C48B 116.5(19) . . ? O3B C48B C49B 115.4(18) . . ? O3B C48B H48C 108.4 . . ? C49B C48B H48C 108.4 . . ? O3B C48B H48D 108.4 . . ? C49B C48B H48D 108.4 . . ? H48C C48B H48D 107.5 . . ? O4B C49B C48B 113.1(18) . . ? O4B C49B H49C 109.0 . . ? C48B C49B H49C 109.0 . . ? O4B C49B H49D 109.0 . . ? C48B C49B H49D 109.0 . . ? H49C C49B H49D 107.8 . . ? C50B O4B C49B 110.9(18) . . ? O4B C50B H50D 109.5 . . ? O4B C50B H50E 109.5 . . ? H50D C50B H50E 109.5 . . ? O4B C50B H50F 109.5 . . ? H50D C50B H50F 109.5 . . ? H50E C50B H50F 109.5 . . ? C42B O5B C51B 127(2) . . ? O5B C51B C52B 108.4(18) . . ? O5B C51B H51C 110.0 . . ? C52B C51B H51C 110.0 . . ? O5B C51B H51D 110.0 . . ? C52B C51B H51D 110.0 . . ? H51C C51B H51D 108.4 . . ? O6B C52B C51B 111.6(19) . . ? O6B C52B H52C 109.3 . . ? C51B C52B H52C 109.3 . . ? O6B C52B H52D 109.3 . . ? C51B C52B H52D 109.3 . . ? H52C C52B H52D 108.0 . . ? C52B O6B C53B 115(2) . . ? O6B C53B H53D 109.5 . . ? O6B C53B H53E 109.5 . . ? H53D C53B H53E 109.5 . . ? O6B C53B H53F 109.5 . . ? H53D C53B H53F 109.5 . . ? H53E C53B H53F 109.5 . . ? C40C O1C C45C 124.2(16) . . ? O1C C45C C46C 109.8(15) . . ? O1C C45C H45E 109.7 . . ? C46C C45C H45E 109.7 . . ? O1C C45C H45F 109.7 . . ? C46C C45C H45F 109.7 . . ? H45E C45C H45F 108.2 . . ? O2C C46C C45C 111.9(15) . . ? O2C C46C H46E 109.2 . . ? C45C C46C H46E 109.2 . . ? O2C C46C H46F 109.2 . . ? C45C C46C H46F 109.2 . . ? H46E C46C H46F 107.9 . . ? C47C O2C C46C 109.7(16) . . ? O2C C47C H47G 109.5 . . ? O2C C47C H47H 109.5 . . ? H47G C47C H47H 109.5 . . ? O2C C47C H47I 109.5 . . ? H47G C47C H47I 109.5 . . ? H47H C47C H47I 109.5 . . ? C41C O3C C48C 123(2) . . ? O3C C48C C49C 111.0(17) . . ? O3C C48C H48E 109.4 . . ? C49C C48C H48E 109.5 . . ? O3C C48C H48F 109.4 . . ? C49C C48C H48F 109.5 . . ? H48E C48C H48F 108.0 . . ? O4C C49C C48C 113.3(17) . . ? O4C C49C H49E 109.0 . . ? C48C C49C H49E 109.0 . . ? O4C C49C H49F 108.9 . . ? C48C C49C H49F 108.9 . . ? H49E C49C H49F 107.7 . . ? C49C O4C C50C 116.7(15) . . ? O4C C50C H50G 109.5 . . ? O4C C50C H50H 109.5 . . ? H50G C50C H50H 109.5 . . ? O4C C50C H50I 109.4 . . ? H50G C50C H50I 109.5 . . ? H50H C50C H50I 109.5 . . ? C42C O5C C51C 113.6(19) . . ? O5C C51C C52C 114.0(16) . . ? O5C C51C H51E 108.8 . . ? C52C C51C H51E 108.8 . . ? O5C C51C H51F 108.8 . . ? C52C C51C H51F 108.8 . . ? H51E C51C H51F 107.7 . . ? O6C C52C C51C 109.7(15) . . ? O6C C52C H52E 109.8 . . ? C51C C52C H52E 109.7 . . ? O6C C52C H52F 109.7 . . ? C51C C52C H52F 109.7 . . ? H52E C52C H52F 108.2 . . ? C53C O6C C52C 116.7(16) . . ? O6C C53C H53G 109.5 . . ? O6C C53C H53H 109.5 . . ? H53G C53C H53H 109.5 . . ? O6C C53C H53I 109.5 . . ? H53G C53C H53I 109.5 . . ? H53H C53C H53I 109.5 . . ? C40D O1D C45D 126(2) . . ? O1D C45D C46D 110.6(16) . . ? O1D C45D H45G 109.5 . . ? C46D C45D H45G 109.5 . . ? O1D C45D H45H 109.5 . . ? C46D C45D H45H 109.5 . . ? H45G C45D H45H 108.1 . . ? O2D C46D C45D 108.3(15) . . ? O2D C46D H46G 110.0 . . ? C45D C46D H46G 110.0 . . ? O2D C46D H46H 110.1 . . ? C45D C46D H46H 110.1 . . ? H46G C46D H46H 108.4 . . ? C47D O2D C46D 108.0(17) . . ? O2D C47D H47J 109.5 . . ? O2D C47D H47K 109.5 . . ? H47J C47D H47K 109.5 . . ? O2D C47D H47L 109.5 . . ? H47J C47D H47L 109.5 . . ? H47K C47D H47L 109.5 . . ? C41D O3D C48D 111(2) . . ? O3D C48D C49D 109.7(18) . . ? O3D C48D H48G 109.7 . . ? C49D C48D H48G 109.7 . . ? O3D C48D H48H 109.7 . . ? C49D C48D H48H 109.7 . . ? H48G C48D H48H 108.2 . . ? O4D C49D C48D 106.8(18) . . ? O4D C49D H49G 110.4 . . ? C48D C49D H49G 110.4 . . ? O4D C49D H49H 110.4 . . ? C48D C49D H49H 110.3 . . ? H49G C49D H49H 108.6 . . ? C50D O4D C49D 116(2) . . ? O4D C50D H50J 109.5 . . ? O4D C50D H50K 109.5 . . ? H50J C50D H50K 109.5 . . ? O4D C50D H50L 109.5 . . ? H50J C50D H50L 109.5 . . ? H50K C50D H50L 109.5 . . ? C42D O5D C51D 118(2) . . ? O5D C51D C52D 112.6(18) . . ? O5D C51D H51G 109.1 . . ? C52D C51D H51G 109.1 . . ? O5D C51D H51H 109.1 . . ? C52D C51D H51H 109.1 . . ? H51G C51D H51H 107.8 . . ? O6D C52D C51D 110.2(17) . . ? O6D C52D H52G 109.6 . . ? C51D C52D H52G 109.6 . . ? O6D C52D H52H 109.6 . . ? C51D C52D H52H 109.6 . . ? H52G C52D H52H 108.1 . . ? C53D O6D C52D 112.2(17) . . ? O6D C53D H53J 109.5 . . ? O6D C53D H53K 109.5 . . ? H53J C53D H53K 109.5 . . ? O6D C53D H53L 109.5 . . ? H53J C53D H53L 109.5 . . ? H53K C53D H53L 109.5 . . ? C40E O1E C45E 112.5(17) . . ? O1E C45E C46E 107.8(17) . . ? O1E C45E H45I 110.2 . . ? C46E C45E H45I 110.2 . . ? O1E C45E H45J 110.1 . . ? C46E C45E H45J 110.1 . . ? H45I C45E H45J 108.5 . . ? O2E C46E C45E 111.5(17) . . ? O2E C46E H46I 109.3 . . ? C45E C46E H46I 109.4 . . ? O2E C46E H46J 109.3 . . ? C45E C46E H46J 109.3 . . ? H46I C46E H46J 108.0 . . ? C46E O2E C47E 109.4(18) . . ? O2E C47E H47M 109.5 . . ? O2E C47E H47N 109.5 . . ? H47M C47E H47N 109.5 . . ? O2E C47E H47O 109.5 . . ? H47M C47E H47O 109.5 . . ? H47N C47E H47O 109.5 . . ? C41E O3E C48E 117.9(19) . . ? O3E C48E C49E 120.4(18) . . ? O3E C48E H48I 107.2 . . ? C49E C48E H48I 107.2 . . ? O3E C48E H48J 107.2 . . ? C49E C48E H48J 107.2 . . ? H48I C48E H48J 106.9 . . ? O4E C49E C48E 117.5(18) . . ? O4E C49E H49I 107.9 . . ? C48E C49E H49I 107.9 . . ? O4E C49E H49J 107.9 . . ? C48E C49E H49J 107.9 . . ? H49I C49E H49J 107.2 . . ? C50E O4E C49E 111.3(19) . . ? O4E C50E H50M 109.5 . . ? O4E C50E H50N 109.5 . . ? H50M C50E H50N 109.5 . . ? O4E C50E H50O 109.5 . . ? H50M C50E H50O 109.5 . . ? H50N C50E H50O 109.5 . . ? C42E O5E C51E 111.1(18) . . ? O5E C51E C52E 115.5(18) . . ? O5E C51E H51I 108.4 . . ? C52E C51E H51I 108.4 . . ? O5E C51E H51J 108.4 . . ? C52E C51E H51J 108.4 . . ? H51I C51E H51J 107.5 . . ? O6E C52E C51E 116.9(18) . . ? O6E C52E H52I 108.1 . . ? C51E C52E H52I 108.1 . . ? O6E C52E H52J 108.1 . . ? C51E C52E H52J 108.1 . . ? H52I C52E H52J 107.3 . . ? C53E O6E C52E 121.3(17) . . ? O6E C53E H53M 109.5 . . ? O6E C53E H53N 109.5 . . ? H53M C53E H53N 109.5 . . ? O6E C53E H53O 109.5 . . ? H53M C53E H53O 109.5 . . ? H53N C53E H53O 109.5 . . ? C45F O1F C40F 117.6(19) . . ? O1F C45F C46F 112.8(16) . . ? O1F C45F H45K 109.0 . . ? C46F C45F H45K 109.0 . . ? O1F C45F H45L 109.0 . . ? C46F C45F H45L 109.0 . . ? H45K C45F H45L 107.8 . . ? O2F C46F C45F 110.2(16) . . ? O2F C46F H46K 109.6 . . ? C45F C46F H46K 109.6 . . ? O2F C46F H46L 109.6 . . ? C45F C46F H46L 109.6 . . ? H46K C46F H46L 108.1 . . ? C46F O2F C47F 108.5(16) . . ? O2F C47F H47P 109.5 . . ? O2F C47F H47Q 109.5 . . ? H47P C47F H47Q 109.5 . . ? O2F C47F H47R 109.5 . . ? H47P C47F H47R 109.5 . . ? H47Q C47F H47R 109.5 . . ? C41F O3F C48F 113.3(19) . . ? O3F C48F C49F 114.9(17) . . ? O3F C48F H48K 108.6 . . ? C49F C48F H48K 108.5 . . ? O3F C48F H48L 108.5 . . ? C49F C48F H48L 108.5 . . ? H48K C48F H48L 107.5 . . ? O4F C49F C48F 112.3(17) . . ? O4F C49F H49K 109.2 . . ? C48F C49F H49K 109.2 . . ? O4F C49F H49L 109.1 . . ? C48F C49F H49L 109.1 . . ? H49K C49F H49L 107.9 . . ? C49F O4F C50F 110.7(18) . . ? O4F C50F H50P 109.6 . . ? O4F C50F H50Q 109.5 . . ? H50P C50F H50Q 109.5 . . ? O4F C50F H50R 109.4 . . ? H50P C50F H50R 109.5 . . ? H50Q C50F H50R 109.5 . . ? C42F O5F C51F 117.2(16) . . ? O5F C51F C52F 107.8(15) . . ? O5F C51F H51K 110.1 . . ? C52F C51F H51K 110.1 . . ? O5F C51F H51L 110.1 . . ? C52F C51F H51L 110.1 . . ? H51K C51F H51L 108.5 . . ? O6F C52F C51F 115.1(16) . . ? O6F C52F H52K 108.5 . . ? C51F C52F H52K 108.5 . . ? O6F C52F H52L 108.5 . . ? C51F C52F H52L 108.5 . . ? H52K C52F H52L 107.5 . . ? C52F O6F C53F 114.8(17) . . ? O6F C53F H53P 109.5 . . ? O6F C53F H53Q 109.5 . . ? H53P C53F H53Q 109.5 . . ? O6F C53F H53R 109.5 . . ? H53P C53F H53R 109.5 . . ? H53Q C53F H53R 109.5 . . ? C40G O1G C45G 113(2) . . ? O1G C45G C46G 114.1(18) . . ? O1G C45G H45M 108.7 . . ? C46G C45G H45M 108.7 . . ? O1G C45G H45N 108.7 . . ? C46G C45G H45N 108.7 . . ? H45M C45G H45N 107.6 . . ? O2G C46G C45G 109.7(17) . . ? O2G C46G H46M 109.7 . . ? C45G C46G H46M 109.7 . . ? O2G C46G H46N 109.7 . . ? C45G C46G H46N 109.7 . . ? H46M C46G H46N 108.2 . . ? C47G O2G C46G 110.8(17) . . ? O2G C47G H47S 109.5 . . ? O2G C47G H47T 109.5 . . ? H47S C47G H47T 109.5 . . ? O2G C47G H47U 109.5 . . ? H47S C47G H47U 109.5 . . ? H47T C47G H47U 109.5 . . ? C41G O3G C48G 119.4(19) . . ? O3G C48G C49G 109.2(16) . . ? O3G C48G H48M 109.8 . . ? C49G C48G H48M 109.8 . . ? O3G C48G H48N 109.8 . . ? C49G C48G H48N 109.8 . . ? H48M C48G H48N 108.3 . . ? O4G C49G C48G 111.7(16) . . ? O4G C49G H49M 109.3 . . ? C48G C49G H49M 109.3 . . ? O4G C49G H49N 109.3 . . ? C48G C49G H49N 109.3 . . ? H49M C49G H49N 107.9 . . ? C50G O4G C49G 112.7(18) . . ? O4G C50G H50S 109.5 . . ? O4G C50G H50T 109.5 . . ? H50S C50G H50T 109.5 . . ? O4G C50G H50U 109.5 . . ? H50S C50G H50U 109.5 . . ? H50T C50G H50U 109.5 . . ? C51G O5G C42G 119.4(19) . . ? O5G C51G C52G 114.0(15) . . ? O5G C51G H51M 108.7 . . ? C52G C51G H51M 108.7 . . ? O5G C51G H51N 108.7 . . ? C52G C51G H51N 108.7 . . ? H51M C51G H51N 107.6 . . ? O6G C52G C51G 107.2(14) . . ? O6G C52G H52M 110.3 . . ? C51G C52G H52M 110.3 . . ? O6G C52G H52N 110.3 . . ? C51G C52G H52N 110.3 . . ? H52M C52G H52N 108.5 . . ? C53G O6G C52G 115.7(17) . . ? O6G C53G H53S 109.5 . . ? O6G C53G H53T 109.5 . . ? H53S C53G H53T 109.5 . . ? O6G C53G H53U 109.5 . . ? H53S C53G H53U 109.5 . . ? H53T C53G H53U 109.5 . . ? C45H O1H C40H 116.2(16) . . ? O1H C45H C46H 110.2(17) . . ? O1H C45H H45O 109.6 . . ? C46H C45H H45O 109.6 . . ? O1H C45H H45P 109.6 . . ? C46H C45H H45P 109.6 . . ? H45O C45H H45P 108.1 . . ? O2H C46H C45H 116.4(17) . . ? O2H C46H H46O 108.2 . . ? C45H C46H H46O 108.2 . . ? O2H C46H H46P 108.2 . . ? C45H C46H H46P 108.2 . . ? H46O C46H H46P 107.3 . . ? C46H O2H C47H 114.3(18) . . ? O2H C47H H47V 109.5 . . ? O2H C47H H47W 109.5 . . ? H47V C47H H47W 109.5 . . ? O2H C47H H47X 109.5 . . ? H47V C47H H47X 109.5 . . ? H47W C47H H47X 109.5 . . ? C41H O3H C48H 120.5(18) . . ? O3H C48H C49H 116.8(16) . . ? O3H C48H H48O 108.1 . . ? C49H C48H H48O 108.1 . . ? O3H C48H H48P 108.1 . . ? C49H C48H H48P 108.1 . . ? H48O C48H H48P 107.3 . . ? O4H C49H C48H 110.2(16) . . ? O4H C49H H49O 109.6 . . ? C48H C49H H49O 109.6 . . ? O4H C49H H49P 109.6 . . ? C48H C49H H49P 109.6 . . ? H49O C49H H49P 108.1 . . ? C50H O4H C49H 113.0(17) . . ? O4H C50H H50V 109.5 . . ? O4H C50H H50W 109.5 . . ? H50V C50H H50W 109.5 . . ? O4H C50H H50X 109.5 . . ? H50V C50H H50X 109.5 . . ? H50W C50H H50X 109.5 . . ? C42H O5H C51H 120.8(15) . . ? O5H C51H C52H 109.3(15) . . ? O5H C51H H51O 109.8 . . ? C52H C51H H51O 109.8 . . ? O5H C51H H51P 109.8 . . ? C52H C51H H51P 109.8 . . ? H51O C51H H51P 108.3 . . ? O6H C52H C51H 111.2(14) . . ? O6H C52H H52O 109.4 . . ? C51H C52H H52O 109.4 . . ? O6H C52H H52P 109.4 . . ? C51H C52H H52P 109.4 . . ? H52O C52H H52P 108.0 . . ? C52H O6H C53H 112.4(14) . . ? O6H C53H H53V 109.5 . . ? O6H C53H H53W 109.5 . . ? H53V C53H H53W 109.5 . . ? O6H C53H H53X 109.5 . . ? H53V C53H H53X 109.5 . . ? H53W C53H H53X 109.5 . . ? C2T C1T C17T 108(3) . . ? C2T C1T H1TA 110.1 . . ? C17T C1T H1TA 110.1 . . ? C2T C1T H1TB 110.1 . . ? C17T C1T H1TB 110.1 . . ? H1TA C1T H1TB 108.4 . . ? C1T C2T C3T 100(2) . . ? C1T C2T H2TA 111.8 . . ? C3T C2T H2TA 111.8 . . ? C1T C2T H2TB 111.8 . . ? C3T C2T H2TB 111.8 . . ? H2TA C2T H2TB 109.6 . . ? C4T C3T C15T 115(3) . . ? C4T C3T C2T 112(2) . . ? C15T C3T C2T 117(3) . . ? C4T C3T H3T 103.4 . . ? C15T C3T H3T 103.4 . . ? C2T C3T H3T 103.4 . . ? C3T C4T C5T 116(3) . . ? C3T C4T H4TA 108.3 . . ? C5T C4T H4TA 108.3 . . ? C3T C4T H4TB 108.3 . . ? C5T C4T H4TB 108.3 . . ? H4TA C4T H4TB 107.4 . . ? C6T C5T C4T 112(2) . . ? C6T C5T H5TA 109.3 . . ? C4T C5T H5TA 109.3 . . ? C6T C5T H5TB 109.3 . . ? C4T C5T H5TB 109.3 . . ? H5TA C5T H5TB 108.0 . . ? C5T C6T C7T 113.3(19) . . ? C5T C6T C14T 121(2) . . ? C7T C6T C14T 110.2(18) . . ? C5T C6T H6T 103.4 . . ? C7T C6T H6T 103.4 . . ? C14T C6T H6T 103.4 . . ? C6T C7T C8T 124(2) . . ? C6T C7T C11T 118(2) . . ? C8T C7T C11T 103.8(17) . . ? C6T C7T H7T 102.5 . . ? C8T C7T H7T 102.5 . . ? C11T C7T H7T 102.5 . . ? C7T C8T C9T 104.4(19) . . ? C7T C8T H8TA 110.9 . . ? C9T C8T H8TA 110.9 . . ? C7T C8T H8TB 110.9 . . ? C9T C8T H8TB 110.9 . . ? H8TA C8T H8TB 108.9 . . ? C10T C9T C8T 108(2) . . ? C10T C9T H9TA 110.1 . . ? C8T C9T H9TA 110.1 . . ? C10T C9T H9TB 110.1 . . ? C8T C9T H9TB 110.1 . . ? H9TA C9T H9TB 108.4 . . ? C9T C10T C11T 104.4(19) . . ? C9T C10T H10A 110.9 . . ? C11T C10T H10A 110.9 . . ? C9T C10T H10B 110.9 . . ? C11T C10T H10B 110.9 . . ? H10A C10T H10B 108.9 . . ? C7T C11T C12T 108.1(19) . . ? C7T C11T C19T 110(2) . . ? C12T C11T C19T 106(2) . . ? C7T C11T C10T 104.0(17) . . ? C12T C11T C10T 119.9(18) . . ? C19T C11T C10T 109(2) . . ? C13T C12T C11T 117(2) . . ? C13T C12T H12A 108.1 . . ? C11T C12T H12A 108.1 . . ? C13T C12T H12B 108.2 . . ? C11T C12T H12B 108.2 . . ? H12A C12T H12B 107.3 . . ? C12T C13T C14T 111(2) . . ? C12T C13T H13J 109.3 . . ? C14T C13T H13J 109.3 . . ? C12T C13T H13K 109.3 . . ? C14T C13T H13K 109.3 . . ? H13J C13T H13K 108.0 . . ? C15T C14T C6T 114(2) . . ? C15T C14T C13T 117.7(19) . . ? C6T C14T C13T 115(2) . . ? C15T C14T H14T 102.4 . . ? C6T C14T H14T 102.4 . . ? C13T C14T H14T 102.4 . . ? C16T C15T C3T 108(2) . . ? C16T C15T C14T 113(2) . . ? C3T C15T C14T 113(2) . . ? C16T C15T C18T 109(2) . . ? C3T C15T C18T 101(3) . . ? C14T C15T C18T 113(2) . . ? C15T C16T C17T 116(3) . . ? C15T C16T H16L 108.3 . . ? C17T C16T H16L 108.3 . . ? C15T C16T H16M 108.3 . . ? C17T C16T H16M 108.3 . . ? H16L C16T H16M 107.4 . . ? C1T C17T C16T 105(3) . . ? C1T C17T H17A 110.7 . . ? C16T C17T H17A 110.7 . . ? C1T C17T H17B 110.7 . . ? C16T C17T H17B 110.7 . . ? H17A C17T H17B 108.8 . . ? C15T C18T H18A 109.5 . . ? C15T C18T H18B 109.5 . . ? H18A C18T H18B 109.5 . . ? C15T C18T H18C 109.5 . . ? H18A C18T H18C 109.5 . . ? H18B C18T H18C 109.5 . . ? C11T C19T H19A 109.5 . . ? C11T C19T H19B 109.5 . . ? H19A C19T H19B 109.5 . . ? C11T C19T H19C 109.5 . . ? H19A C19T H19C 109.5 . . ? H19B C19T H19C 109.5 . . ? C17S C1S C2S 109.9(17) . . ? C17S C1S H1SA 109.7 . . ? C2S C1S H1SA 109.7 . . ? C17S C1S H1SB 109.7 . . ? C2S C1S H1SB 109.7 . . ? H1SA C1S H1SB 108.2 . . ? C1S C2S C3S 108.0(17) . . ? C1S C2S H2SA 110.1 . . ? C3S C2S H2SA 110.1 . . ? C1S C2S H2SB 110.1 . . ? C3S C2S H2SB 110.1 . . ? H2SA C2S H2SB 108.4 . . ? C15S C3S C2S 116.0(17) . . ? C15S C3S C4S 111.6(18) . . ? C2S C3S C4S 112.2(15) . . ? C15S C3S H3S 105.3 . . ? C2S C3S H3S 105.3 . . ? C4S C3S H3S 105.3 . . ? C5S C4S C3S 107.9(18) . . ? C5S C4S H4SA 110.1 . . ? C3S C4S H4SA 110.1 . . ? C5S C4S H4SB 110.1 . . ? C3S C4S H4SB 110.1 . . ? H4SA C4S H4SB 108.4 . . ? C6S C5S C4S 115.4(18) . . ? C6S C5S H5SA 108.4 . . ? C4S C5S H5SA 108.4 . . ? C6S C5S H5SB 108.4 . . ? C4S C5S H5SB 108.4 . . ? H5SA C5S H5SB 107.5 . . ? C5S C6S C14S 112.8(16) . . ? C5S C6S C7S 110.4(15) . . ? C14S C6S C7S 107.2(15) . . ? C5S C6S H6S 108.8 . . ? C14S C6S H6S 108.8 . . ? C7S C6S H6S 108.8 . . ? C11S C7S C6S 112.0(15) . . ? C11S C7S C8S 103.6(15) . . ? C6S C7S C8S 121.1(16) . . ? C11S C7S H7S 106.5 . . ? C6S C7S H7S 106.5 . . ? C8S C7S H7S 106.5 . . ? C7S C8S C9S 97.5(15) . . ? C7S C8S H8SA 112.3 . . ? C9S C8S H8SA 112.3 . . ? C7S C8S H8SB 112.3 . . ? C9S C8S H8SB 112.3 . . ? H8SA C8S H8SB 109.9 . . ? C10S C9S C8S 114.0(17) . . ? C10S C9S H9SA 108.7 . . ? C8S C9S H9SA 108.8 . . ? C10S C9S H9SB 108.8 . . ? C8S C9S H9SB 108.7 . . ? H9SA C9S H9SB 107.6 . . ? C9S C10S C11S 99.4(15) . . ? C9S C10S H10C 111.9 . . ? C11S C10S H10C 111.9 . . ? C9S C10S H10D 111.9 . . ? C11S C10S H10D 111.9 . . ? H10C C10S H10D 109.6 . . ? C12S C11S C7S 109.1(15) . . ? C12S C11S C10S 115.8(16) . . ? C7S C11S C10S 105.7(14) . . ? C12S C11S C19S 106.8(17) . . ? C7S C11S C19S 114.4(18) . . ? C10S C11S C19S 105.4(18) . . ? C11S C12S C13S 114.9(17) . . ? C11S C12S H12C 108.5 . . ? C13S C12S H12C 108.5 . . ? C11S C12S H12D 108.5 . . ? C13S C12S H12D 108.5 . . ? H12C C12S H12D 107.5 . . ? C12S C13S C14S 109.6(17) . . ? C12S C13S H13L 109.7 . . ? C14S C13S H13L 109.7 . . ? C12S C13S H13M 109.8 . . ? C14S C13S H13M 109.8 . . ? H13L C13S H13M 108.2 . . ? C6S C14S C13S 113.5(16) . . ? C6S C14S C15S 112.5(16) . . ? C13S C14S C15S 114.3(15) . . ? C6S C14S H14S 105.1 . . ? C13S C14S H14S 105.2 . . ? C15S C14S H14S 105.2 . . ? C16S C15S C3S 106.4(17) . . ? C16S C15S C14S 109.5(15) . . ? C3S C15S C14S 110.3(16) . . ? C16S C15S C18S 107.4(19) . . ? C3S C15S C18S 113.2(18) . . ? C14S C15S C18S 109.9(18) . . ? C15S C16S C17S 118.7(18) . . ? C15S C16S H16N 107.6 . . ? C17S C16S H16N 107.6 . . ? C15S C16S H16O 107.6 . . ? C17S C16S H16O 107.6 . . ? H16N C16S H16O 107.1 . . ? C1S C17S C16S 107.8(18) . . ? C1S C17S H17C 110.2 . . ? C16S C17S H17C 110.2 . . ? C1S C17S H17D 110.2 . . ? C16S C17S H17D 110.2 . . ? H17C C17S H17D 108.5 . . ? C15S C18S H18D 109.5 . . ? C15S C18S H18E 109.5 . . ? H18D C18S H18E 109.5 . . ? C15S C18S H18F 109.5 . . ? H18D C18S H18F 109.5 . . ? H18E C18S H18F 109.5 . . ? C11S C19S H19D 109.5 . . ? C11S C19S H19E 109.5 . . ? H19D C19S H19E 109.5 . . ? C11S C19S H19F 109.5 . . ? H19D C19S H19F 109.5 . . ? H19E C19S H19F 109.5 . . ? O3N N1N O1N 119.8(10) . . ? O3N N1N O2N 119.9(10) . . ? O1N N1N O2N 119.3(10) . . ? O3O N1O O1O 119.5(9) . . ? O3O N1O O2O 120.2(9) . . ? O1O N1O O2O 120.0(9) . . ? O1P N1P O2P 119.4(12) . . ? O1P N1P O3P 119.1(11) . . ? O2P N1P O3P 118.7(11) . . ? O2Q N1Q O1Q 120.4(9) . . ? O2Q N1Q O3Q 119.9(9) . . ? O1Q N1Q O3Q 119.7(9) . . ? O1R N1R O3R 119.0(11) . . ? O1R N1R O2R 118.4(11) . . ? O3R N1R O2R 118.5(11) . . ? O1M N1M O2M 120.7(9) . . ? O1M N1M O3M 119.8(9) . . ? O2M N1M O3M 119.6(9) . . ? _refine_diff_density_max 3.258 _refine_diff_density_min -1.541 _refine_diff_density_rms 0.149 _shelx_res_file ; TITL MY666_P1_0ma_b.res in P1 MY666_P1_8.res created by SHELXL-2016/6 at 12:43:55 on 23-May-2018 REM Old TITL MY666_P1_0ma in P1 REM SHELXT solution in P1 REM R1 0.175, Rweak 0.024, Alpha 0.000, Orientation as input REM Flack x = 0.478 ( 0.015 ) from Parsons' quotients REM Formula found by SHELXT: C382 N128 O51 Pd4 CELL 1.54178 21.3972 21.4356 27.3893 71.570 70.980 60.886 ZERR 2.000 0.0017 0.0015 0.0022 0.004 0.004 0.004 LATT -1 SFAC C H N O PD UNIT 462 432 22 86 4 TEMP 0 L.S. 30 size 0.03 0.06 0.13 acta BOND $H LIST 6 FMAP 2 PLAN 20 SIMU 0.005 ISOR 0.005 rem free C16S C18S rem free C45E O1E rem free C49E C50E rem free C48E C50E rem free O2P O3P rem free O1R O2R rem free C49C C50C rem free C52E C53E rem bind C18S C15S rem bind C7T C11T rem bind C11T C19T rem bind C49D O4D rem bind C48C C49C rem bind O4C C50C rem bind O1E C45E rem bind O3E C48E rem bind C48H C49H rem bind C48E C49E rem bind O4E C50E rem bind N1Q O2Q rem bind N1Q O3Q dfix 2.5 C52E C53E dfix 2.5 C49C C50C TWIN sadi 0.01 C1S C2S C2S C3S C4S C5S C5S C6S C6S C7S = C7S C8S C8S C9S C9S C10S C10S C11S C11S C12S = C12S C13S C13S C14S C14S C15S C16S C17S C17S C1S = C3S C15S C6S C14S C7S C11S C15S C18S C11S C19S sadi 0.01 C1T C2T C2T C3T C4T C5T C5T C6T C6T C7T = C7T C8T C8T C9T C9T C10T C10T C11T C11T C12T = C12T C13T C13T C14T C14T C15T C16T C17T C17T C1T = C3T C15T C6T C14T C7T C11T C15T C18T C11T C19T sadi 0.01 O1A C45A C46A O2A O2A C47A = O3A C48A C49A O4A O4A C50A = O5A C51A C52A O6A O6A C53A = O1B C45B C46B O2B O2B C47B = O3B C48B C49B O4B O4B C50B = O5B C51B C52B O6B O6B C53B = O1C C45C C46C O2C O2C C47C = O3C C48C C49C O4C O4C C50C = O5C C51C C52C O6C O6C C53C = O1D C45D C46D O2D O2D C47D = O3D C48D C49D O4D O4D C50D = O5D C51D C52D O6D O6D C53D sadi 0.01 C45A C46A C48A C49A C51A C52A = C45B C46B C48B C49B C51B C52B = C45C C46C C48C C49C C51C C52C = C45D C46D C48D C49D C51D C52D sadi 0.01 O1E C45E C46E O2E O2E C47E = O3E C48E C49E O4E O4E C50E = O5E C51E C52E O6E O6E C53E = O1F C45F C46F O2F O2F C47F = O3F C48F C49F O4F O4F C50F = O5F C51F C52F O6F O6F C53F = O1G C45G C46G O2G O2G C47G = O3G C48G C49G O4G O4G C50G = O5G C51G C52G O6G O6G C53G = O1H C45H C46H O2H O2H C47H = O3H C48H C49H O4H O4H C50H = O5H C51H C52H O6H O6H C53H sadi 0.01 C45E C46E C48E C49E C51E C52E = C45F C46F C48F C49F C51F C52F = C45G C46G C48G C49G C51G C52G = C45H C46H C48H C49H C51H C52H sadi 0.01 N1M O1M N1M O2M N1M O3M = N1N O1N N1N O2N N1N O3N = N1O O1O N1O O2O N1O O3O = N1P O1P N1P O2P N1P O3P = N1Q O1Q N1Q O2Q N1Q O3Q = N1R O1R N1R O2R N1R O3R sadi 0.01 O1M O2M O2M O3M O3M O1M = O1N O2N O2N O3N O3N O1N = O1O O2O O2O O3O O3O O1O = O1P O2P O2P O3P O3P O1P = O1Q O2Q O2Q O3Q O3Q O1Q = O1R O2R O2R O3R O3R O1R sadi 0.01 C38G C25G C25G C26G C26G C27G sadi 0.01 C6D C7D C7D C8D C8D C9D C9D C10D C10D C11D = C11D C12D C12D C13D C13D C14D C14D C15D C16D C17D = C17D C18D C18D C19D sadi 0.01 C25C C26C C26C C27C C27C C28C C28C C29C C29C C30C = C30C C31C C31C C32C C32C C33C C33C C34C C34C C35C = C35C C36C C36C C37C WGHT 0.140000 BASF 0.35595 FVAR 0.05150 AFIX 66 N1A 3 0.162014 1.032940 0.680150 11.00000 0.02093 0.02276 = 0.02281 -0.00242 -0.00660 -0.00824 C1A 1 0.199300 1.076642 0.660037 11.00000 0.02411 0.02738 = 0.02511 -0.00470 -0.00700 -0.01104 AFIX 43 H1A 2 0.210302 1.092460 0.682773 11.00000 -1.20000 AFIX 65 C2A 1 0.220143 1.096703 0.605942 11.00000 0.02938 0.02979 = 0.02932 -0.00286 -0.00473 -0.01252 AFIX 43 H2A 2 0.245090 1.125942 0.592485 11.00000 -1.20000 AFIX 65 C3A 1 0.203699 1.073061 0.571960 11.00000 0.02858 0.02749 = 0.02865 -0.00363 -0.00535 -0.01278 AFIX 43 H3A 2 0.217645 1.086483 0.535767 11.00000 -1.20000 AFIX 65 C4A 1 0.166413 1.029358 0.592073 11.00000 0.02523 0.02603 = 0.02542 -0.00290 -0.00567 -0.00942 C5A 1 0.145570 1.009297 0.646168 11.00000 0.02167 0.02054 = 0.02281 -0.00387 -0.00613 -0.01014 AFIX 43 H5A 2 0.120623 0.980057 0.659624 11.00000 -1.20000 AFIX 0 C6A 1 0.280349 0.914451 0.536153 11.00000 0.02680 0.02497 = 0.02423 -0.00162 -0.00397 -0.01391 AFIX 43 H6A 2 0.290336 0.930981 0.559023 11.00000 -1.20000 AFIX 0 C7A 1 0.339456 0.856085 0.508868 11.00000 0.02528 0.02597 = 0.02524 -0.00113 -0.00393 -0.01428 AFIX 43 H7A 2 0.387542 0.840111 0.511121 11.00000 -1.20000 AFIX 0 C8A 1 0.324130 0.824687 0.479835 11.00000 0.02687 0.02789 = 0.02685 -0.00120 -0.00359 -0.01107 AFIX 43 H8A 2 0.361241 0.786599 0.463538 11.00000 -1.20000 AFIX 0 C9A 1 0.253563 0.850699 0.475603 11.00000 0.02610 0.02457 = 0.02334 -0.00491 -0.00458 -0.01152 AFIX 43 H9A 2 0.243243 0.828180 0.457226 11.00000 -1.20000 AFIX 0 C10A 1 0.189385 0.916231 0.500002 11.00000 0.02628 0.02536 = 0.02129 -0.00355 -0.00466 -0.01128 C11A 1 0.122368 0.934929 0.493480 11.00000 0.02619 0.02602 = 0.02214 -0.00257 -0.00524 -0.01038 C12A 1 0.064451 0.995015 0.519516 11.00000 0.02673 0.02496 = 0.02316 -0.00329 -0.00668 -0.01089 C13A 1 -0.011780 1.026016 0.518131 11.00000 0.02812 0.02769 = 0.02560 -0.00414 -0.00683 -0.01045 AFIX 43 H13A 2 -0.025219 1.008801 0.497838 11.00000 -1.20000 AFIX 0 C14A 1 -0.065503 1.079295 0.544939 11.00000 0.02825 0.02862 = 0.02805 -0.00441 -0.00549 -0.00983 AFIX 43 H14A 2 -0.114411 1.097807 0.543656 11.00000 -1.20000 AFIX 0 C15A 1 -0.042533 1.105079 0.575075 11.00000 0.03112 0.02779 = 0.02776 -0.00501 -0.00413 -0.00888 AFIX 43 H15A 2 -0.078900 1.138757 0.595510 11.00000 -1.20000 AFIX 0 C16A 1 0.020917 1.086595 0.576261 11.00000 0.03180 0.02686 = 0.02682 -0.00375 -0.00436 -0.00889 AFIX 43 H16A 2 0.031995 1.110133 0.593273 11.00000 -1.20000 AFIX 0 C17A 1 0.079367 1.026376 0.550236 11.00000 0.02733 0.02581 = 0.02312 -0.00270 -0.00604 -0.00923 C18A 1 0.150073 0.999045 0.558250 11.00000 0.02496 0.02423 = 0.02229 -0.00187 -0.00596 -0.01010 C19A 1 0.214859 0.942852 0.528620 11.00000 0.02654 0.02414 = 0.02188 -0.00152 -0.00472 -0.01193 AFIX 66 N2A 3 0.036900 0.457524 0.656460 11.00000 0.02893 0.02829 = 0.02975 -0.00419 -0.00219 -0.01417 C20A 1 -0.007101 0.436190 0.644163 11.00000 0.03263 0.03214 = 0.03500 -0.00243 -0.00830 -0.01464 AFIX 43 H20A 2 -0.013345 0.394795 0.664107 11.00000 -1.20000 AFIX 65 C21A 1 -0.041770 0.476724 0.602056 11.00000 0.03192 0.03128 = 0.03504 -0.00178 -0.01003 -0.01595 AFIX 43 H21A 2 -0.071210 0.462449 0.593829 11.00000 -1.20000 AFIX 65 C22A 1 -0.032439 0.538593 0.572247 11.00000 0.02926 0.02844 = 0.03043 -0.00076 -0.01008 -0.01299 AFIX 43 H22A 2 -0.055635 0.565713 0.544075 11.00000 -1.20000 AFIX 65 C23A 1 0.011562 0.559929 0.584544 11.00000 0.02804 0.02374 = 0.02666 -0.00042 -0.00796 -0.01170 C24A 1 0.046232 0.519395 0.626650 11.00000 0.02633 0.02487 = 0.02623 -0.00320 -0.00446 -0.01231 AFIX 43 H24A 2 0.075672 0.533670 0.634877 11.00000 -1.20000 AFIX 0 O23W 4 -0.231297 0.569849 0.301077 11.00000 0.10337 O22W 4 -0.442416 0.582178 0.466775 11.00000 0.09745 C25A 1 -0.099479 0.705749 0.594548 11.00000 0.02463 0.02620 = 0.02319 0.00204 -0.00751 -0.00881 AFIX 43 H25A 2 -0.110462 0.666240 0.611928 11.00000 -1.20000 AFIX 0 O24W 4 0.113692 0.289329 0.567044 11.00000 0.22586 C26A 1 -0.151536 0.779936 0.600235 11.00000 0.02594 0.02620 = 0.02341 -0.00102 -0.00585 -0.00735 AFIX 43 H26A 2 -0.196195 0.790121 0.623955 11.00000 -1.20000 AFIX 0 C27A 1 -0.131024 0.835924 0.567959 11.00000 0.02543 0.02385 = 0.02306 -0.00102 -0.00682 -0.00898 AFIX 43 H27A 2 -0.164851 0.883817 0.569619 11.00000 -1.20000 AFIX 0 C28A 1 -0.070771 0.825182 0.537579 11.00000 0.02506 0.02382 = 0.02050 -0.00172 -0.00732 -0.01048 AFIX 43 H28A 2 -0.062343 0.865542 0.517921 11.00000 -1.20000 AFIX 0 C29A 1 -0.016652 0.758611 0.531243 11.00000 0.02378 0.02374 = 0.01997 -0.00048 -0.00688 -0.01056 C30A 1 0.055049 0.746440 0.495919 11.00000 0.02364 0.02178 = 0.02030 -0.00169 -0.00654 -0.01027 C31A 1 0.109239 0.678926 0.487634 11.00000 0.02402 0.02213 = 0.02029 -0.00083 -0.00888 -0.00862 C32A 1 0.172803 0.665793 0.455168 11.00000 0.02412 0.02220 = 0.02141 -0.00174 -0.00595 -0.00917 AFIX 43 H32A 2 0.182081 0.706025 0.436638 11.00000 -1.20000 AFIX 0 C33A 1 0.223094 0.604217 0.446230 11.00000 0.02699 0.02210 = 0.02254 -0.00330 -0.00744 -0.00783 AFIX 43 H33A 2 0.267579 0.599927 0.423605 11.00000 -1.20000 AFIX 0 C34A 1 0.207183 0.533532 0.475505 11.00000 0.02775 0.02201 = 0.02343 -0.00357 -0.00683 -0.00745 AFIX 43 H34A 2 0.239716 0.487019 0.469109 11.00000 -1.20000 AFIX 0 C35A 1 0.150627 0.546143 0.505722 11.00000 0.02615 0.02243 = 0.02308 -0.00218 -0.00923 -0.00822 AFIX 43 H35A 2 0.143194 0.504818 0.523947 11.00000 -1.20000 AFIX 0 C36A 1 0.090394 0.613044 0.520173 11.00000 0.02424 0.02129 = 0.02258 -0.00146 -0.00950 -0.01099 C37A 1 0.023505 0.626939 0.551086 11.00000 0.02563 0.02146 = 0.02258 -0.00062 -0.00980 -0.01100 C38A 1 -0.026170 0.697068 0.558440 11.00000 0.02385 0.02294 = 0.02124 -0.00013 -0.00909 -0.01127 AFIX 66 C39A 1 0.100855 0.906225 0.464412 11.00000 0.02531 0.02585 = 0.02317 -0.00273 -0.00458 -0.01062 C40A 1 0.088893 0.938276 0.413582 11.00000 0.02715 0.02645 = 0.02452 -0.00396 -0.00620 -0.01053 C41A 1 0.066763 0.907683 0.388382 11.00000 0.02871 0.02718 = 0.02300 -0.00355 -0.00986 -0.01027 C42A 1 0.056594 0.845037 0.414012 11.00000 0.03068 0.02511 = 0.02531 -0.00515 -0.00850 -0.01284 C43A 1 0.068556 0.812985 0.464841 11.00000 0.02556 0.02221 = 0.02216 -0.00339 -0.00593 -0.01046 C44A 1 0.090687 0.843578 0.490042 11.00000 0.02419 0.02284 = 0.02067 -0.00314 -0.00430 -0.01168 AFIX 43 H44A 2 0.098690 0.822132 0.524050 11.00000 -1.20000 AFIX 0 PD01 5 0.115385 1.012704 0.758582 11.00000 0.02818 0.01124 = 0.02369 -0.00948 -0.01281 0.00730 AFIX 66 N1B 3 0.016144 1.060409 0.738930 11.00000 0.03125 0.02522 = 0.02369 -0.00532 -0.00461 -0.00977 C1B 1 -0.009251 1.127845 0.705910 11.00000 0.02973 0.02401 = 0.02536 -0.00547 -0.00541 -0.01171 AFIX 43 H1B 2 0.018662 1.154188 0.692971 11.00000 -1.20000 AFIX 65 C2B 1 -0.076365 1.155906 0.692230 11.00000 0.02918 0.02404 = 0.02434 -0.00460 -0.00632 -0.01048 AFIX 43 H2B 2 -0.093355 1.201025 0.670138 11.00000 -1.20000 AFIX 65 C3B 1 -0.118085 1.116533 0.711570 11.00000 0.02934 0.02654 = 0.02437 -0.00360 -0.00619 -0.00871 AFIX 43 H3B 2 -0.162989 1.135309 0.702418 11.00000 -1.20000 AFIX 65 C4B 1 -0.092692 1.049098 0.744590 11.00000 0.03016 0.02719 = 0.02365 -0.00347 -0.00535 -0.00807 C5B 1 -0.025578 1.021034 0.758270 11.00000 0.03161 0.02911 = 0.02401 -0.00544 -0.00613 -0.00889 AFIX 43 H5B 2 -0.008587 0.975915 0.780362 11.00000 -1.20000 AFIX 0 C6B 1 -0.088201 0.952821 0.688562 11.00000 0.02938 0.02679 = 0.02700 -0.00468 -0.00357 -0.01151 AFIX 43 H6B 2 -0.059696 0.978520 0.673493 11.00000 -1.20000 AFIX 0 C7B 1 -0.089648 0.911361 0.661345 11.00000 0.03184 0.03071 = 0.02718 -0.00680 -0.00390 -0.01164 AFIX 43 H7B 2 -0.064692 0.910104 0.626544 11.00000 -1.20000 AFIX 0 C9B 1 -0.174008 0.869127 0.736561 11.00000 0.02971 0.02603 = 0.02633 -0.00535 -0.00717 -0.01086 AFIX 43 H9B 2 -0.199899 0.840791 0.749427 11.00000 -1.20000 AFIX 0 C10B 1 -0.175343 0.920623 0.768457 11.00000 0.02654 0.02579 = 0.02469 -0.00329 -0.00696 -0.00914 C11B 1 -0.215839 0.918290 0.817528 11.00000 0.02376 0.02400 = 0.02332 -0.00420 -0.00591 -0.00834 C12B 1 -0.212414 0.963273 0.846923 11.00000 0.02204 0.02318 = 0.02061 -0.00333 -0.00549 -0.00761 C13B 1 -0.246932 0.959406 0.900958 11.00000 0.02205 0.02343 = 0.02170 -0.00226 -0.00502 -0.00775 AFIX 43 H13B 2 -0.271930 0.930481 0.917899 11.00000 -1.20000 AFIX 0 C14B 1 -0.240114 1.006510 0.929650 11.00000 0.02179 0.02341 = 0.01913 -0.00292 -0.00399 -0.00767 AFIX 43 H14B 2 -0.264749 1.008344 0.964472 11.00000 -1.20000 AFIX 0 C15B 1 -0.204970 1.040591 0.909518 11.00000 0.02359 0.02531 = 0.02144 -0.00358 -0.00481 -0.00915 AFIX 43 H15B 2 -0.197941 1.062289 0.930554 11.00000 -1.20000 AFIX 0 C16B 1 -0.173018 1.049886 0.854683 11.00000 0.02361 0.02386 = 0.01997 -0.00349 -0.00613 -0.00901 AFIX 43 H16B 2 -0.152983 1.083271 0.838893 11.00000 -1.20000 AFIX 0 C17B 1 -0.173111 1.003340 0.823458 11.00000 0.02195 0.02355 = 0.01951 -0.00290 -0.00643 -0.00882 C18B 1 -0.131280 1.006445 0.770389 11.00000 0.02514 0.02458 = 0.02177 -0.00227 -0.00634 -0.00940 C19B 1 -0.131670 0.957138 0.741860 11.00000 0.02646 0.02476 = 0.02362 -0.00425 -0.00688 -0.01058 AFIX 66 N2B 3 0.008902 0.396497 0.767915 11.00000 0.02961 0.02556 = 0.02883 -0.00229 -0.00996 -0.01277 C20B 1 -0.004139 0.335275 0.792868 11.00000 0.03353 0.02794 = 0.03423 -0.00066 -0.00851 -0.01252 AFIX 43 H20B 2 0.027402 0.291063 0.782115 11.00000 -1.20000 AFIX 65 C21B 1 -0.064323 0.340133 0.833892 11.00000 0.03485 0.03257 = 0.03858 -0.00011 -0.00757 -0.01461 AFIX 43 H21B 2 -0.073048 0.299171 0.850587 11.00000 -1.20000 AFIX 65 C22B 1 -0.111466 0.406212 0.849964 11.00000 0.03275 0.03092 = 0.03591 -0.00183 -0.00739 -0.01348 AFIX 43 H22B 2 -0.151733 0.409461 0.877413 11.00000 -1.20000 AFIX 65 C23B 1 -0.098425 0.467434 0.825012 11.00000 0.02967 0.02831 = 0.03004 -0.00334 -0.00715 -0.01341 C24B 1 -0.038242 0.462577 0.783988 11.00000 0.03003 0.02464 = 0.03030 -0.00505 -0.00790 -0.01372 AFIX 43 H24B 2 -0.029517 0.503539 0.767294 11.00000 -1.20000 AFIX 0 C25B 1 -0.120266 0.498634 0.928980 11.00000 0.03492 0.03058 = 0.03186 -0.00120 -0.00683 -0.01252 AFIX 43 H25B 2 -0.095056 0.450853 0.923774 11.00000 -1.20000 AFIX 0 C26B 1 -0.124276 0.509003 0.971243 11.00000 0.03720 0.03231 = 0.03379 -0.00311 -0.00648 -0.01476 AFIX 43 H26B 2 -0.097846 0.470303 0.994727 11.00000 -1.20000 AFIX 0 C27B 1 -0.172411 0.585290 0.987638 11.00000 0.03601 0.03392 = 0.03201 -0.00355 -0.00403 -0.01305 AFIX 43 H27B 2 -0.178788 0.593423 1.020695 11.00000 -1.20000 AFIX 0 C28B 1 -0.204769 0.639854 0.947340 11.00000 0.03079 0.02906 = 0.03109 -0.00327 -0.00509 -0.01380 AFIX 43 H28B 2 -0.234309 0.686847 0.953745 11.00000 -1.20000 AFIX 0 C29B 1 -0.194664 0.626812 0.898675 11.00000 0.02716 0.02684 = 0.02948 -0.00229 -0.00484 -0.01300 C30B 1 -0.225243 0.680905 0.859184 11.00000 0.02714 0.02656 = 0.02871 -0.00269 -0.00418 -0.01274 C31B 1 -0.218151 0.667973 0.808822 11.00000 0.02535 0.02561 = 0.02802 -0.00345 -0.00403 -0.01232 C32B 1 -0.255605 0.723907 0.772527 11.00000 0.02498 0.02609 = 0.02704 -0.00281 -0.00330 -0.01138 AFIX 43 H32B 2 -0.286214 0.770193 0.780058 11.00000 -1.20000 AFIX 0 C33B 1 -0.245415 0.707754 0.721830 11.00000 0.02592 0.02965 = 0.02678 -0.00284 -0.00475 -0.01013 AFIX 43 H33B 2 -0.266806 0.745065 0.695457 11.00000 -1.20000 AFIX 0 C34B 1 -0.207265 0.642636 0.713295 11.00000 0.02595 0.02996 = 0.02696 -0.00433 -0.00479 -0.01154 AFIX 43 H34B 2 -0.202195 0.635141 0.680306 11.00000 -1.20000 AFIX 0 C35B 1 -0.172577 0.581821 0.749719 11.00000 0.02624 0.02896 = 0.02817 -0.00400 -0.00396 -0.01303 AFIX 43 H35B 2 -0.146737 0.535439 0.741778 11.00000 -1.20000 AFIX 0 C36B 1 -0.178868 0.594598 0.800023 11.00000 0.02590 0.02564 = 0.02793 -0.00409 -0.00544 -0.01268 C37B 1 -0.143341 0.538451 0.838024 11.00000 0.02670 0.02602 = 0.02884 -0.00359 -0.00737 -0.01566 C38B 1 -0.149845 0.551545 0.887997 11.00000 0.03008 0.02727 = 0.02981 -0.00261 -0.00607 -0.01332 AFIX 66 C39B 1 -0.260230 0.877568 0.844765 11.00000 0.02659 0.02613 = 0.02547 -0.00355 -0.00436 -0.00874 C40B 1 -0.335915 0.911871 0.859985 11.00000 0.02897 0.02823 = 0.02871 -0.00681 -0.00559 -0.00891 C41B 1 -0.376412 0.871354 0.877789 11.00000 0.03319 0.03531 = 0.03729 -0.00789 -0.00408 -0.01404 C42B 1 -0.341224 0.796533 0.880371 11.00000 0.03631 0.03518 = 0.03960 -0.00729 -0.00470 -0.01831 C43B 1 -0.265540 0.762229 0.865151 11.00000 0.03083 0.02863 = 0.02993 -0.00285 -0.00406 -0.01274 C44B 1 -0.225042 0.802745 0.847347 11.00000 0.02715 0.02698 = 0.02662 -0.00316 -0.00469 -0.01014 AFIX 43 H44B 2 -0.174404 0.779793 0.837164 11.00000 -1.20000 AFIX 0 PD02 5 0.101341 0.390814 0.709534 11.00000 0.02779 0.01860 = 0.02173 0.00312 -0.00798 -0.01130 AFIX 66 N1C 3 0.066090 0.993402 0.834979 11.00000 0.03258 0.02583 = 0.02598 -0.00460 -0.00800 -0.00917 C1C 1 0.006853 1.050976 0.856635 11.00000 0.03682 0.02639 = 0.02935 -0.00755 -0.00957 -0.01057 AFIX 43 H1C 2 -0.005303 1.098362 0.837779 11.00000 -1.20000 AFIX 65 C2C 1 -0.034216 1.037724 0.906473 11.00000 0.03622 0.02787 = 0.03014 -0.00708 -0.00904 -0.01164 AFIX 43 H2C 2 -0.073850 1.076245 0.920962 11.00000 -1.20000 AFIX 65 C3C 1 -0.016049 0.966900 0.934655 11.00000 0.03540 0.02708 = 0.02801 -0.00532 -0.00786 -0.01081 AFIX 43 H3C 2 -0.043527 0.958035 0.968000 11.00000 -1.20000 AFIX 65 C4C 1 0.043188 0.909326 0.912999 11.00000 0.03072 0.02551 = 0.02372 -0.00419 -0.00789 -0.00940 C5C 1 0.084258 0.922576 0.863162 11.00000 0.03085 0.02593 = 0.02316 -0.00459 -0.01009 -0.00888 AFIX 43 H5C 2 0.123892 0.884056 0.848673 11.00000 -1.20000 AFIX 0 C6C 1 -0.059868 0.838068 0.942400 11.00000 0.02541 0.02309 = 0.02189 -0.00163 -0.00429 -0.00665 AFIX 43 H6C 2 -0.074708 0.884934 0.922413 11.00000 -1.20000 AFIX 0 C7C 1 -0.101767 0.810153 0.958634 11.00000 0.02560 0.02333 = 0.02232 -0.00141 -0.00418 -0.00647 AFIX 43 H7C 2 -0.149622 0.840056 0.954371 11.00000 -1.20000 AFIX 0 C8C 1 -0.084928 0.731235 0.985377 11.00000 0.02294 0.01804 = 0.01971 -0.00118 -0.00498 -0.00862 AFIX 43 H8C 2 -0.116557 0.709834 0.992619 11.00000 -1.20000 AFIX 0 C9C 1 -0.016399 0.695747 0.997420 11.00000 0.02220 0.01952 = 0.01566 -0.00108 -0.00530 -0.00641 AFIX 43 H9C 2 -0.003991 0.648870 1.017273 11.00000 -1.20000 AFIX 0 C10C 1 0.042277 0.725425 0.981492 11.00000 0.02284 0.01860 = 0.01415 -0.00117 -0.00414 -0.00708 C11C 1 0.106355 0.682520 0.991341 11.00000 0.02226 0.01831 = 0.01528 -0.00255 -0.00438 -0.00643 C12C 1 0.156171 0.718638 0.983071 11.00000 0.02508 0.02093 = 0.01833 -0.00439 -0.00528 -0.00652 C13C 1 0.227891 0.681465 0.997242 11.00000 0.02583 0.02364 = 0.01967 -0.00316 -0.00500 -0.00550 AFIX 43 H13C 2 0.244308 0.632478 1.012938 11.00000 -1.20000 AFIX 0 C14C 1 0.269626 0.713143 0.989089 11.00000 0.02770 0.02595 = 0.02429 -0.00411 -0.00592 -0.00763 AFIX 43 H14C 2 0.314170 0.689407 0.999616 11.00000 -1.20000 AFIX 0 C15C 1 0.241894 0.787837 0.962514 11.00000 0.02620 0.02313 = 0.02391 -0.00404 -0.00483 -0.01211 AFIX 43 H15C 2 0.273454 0.809147 0.955825 11.00000 -1.20000 AFIX 0 C16C 1 0.182122 0.831044 0.946152 11.00000 0.02718 0.02243 = 0.02239 -0.00292 -0.00505 -0.00871 AFIX 43 H16C 2 0.170774 0.879264 0.929527 11.00000 -1.20000 AFIX 0 C17C 1 0.130131 0.793065 0.957446 11.00000 0.02707 0.02241 = 0.01988 -0.00329 -0.00544 -0.00721 C18C 1 0.066339 0.831136 0.938349 11.00000 0.02719 0.02304 = 0.02031 -0.00414 -0.00690 -0.00799 C19C 1 0.013764 0.800011 0.953377 11.00000 0.02610 0.02305 = 0.01801 -0.00316 -0.00543 -0.00506 AFIX 66 N2C 3 0.165873 0.330227 0.762720 11.00000 0.03181 0.02422 = 0.02361 -0.00304 -0.00598 -0.00985 C20C 1 0.212385 0.256940 0.763259 11.00000 0.03119 0.02444 = 0.02699 -0.00420 -0.00579 -0.01185 AFIX 43 H20C 2 0.214785 0.234216 0.738426 11.00000 -1.20000 AFIX 65 C21C 1 0.255308 0.217617 0.800914 11.00000 0.03061 0.02567 = 0.02877 -0.00322 -0.00549 -0.01179 AFIX 43 H21C 2 0.286428 0.168584 0.801274 11.00000 -1.20000 AFIX 65 C22C 1 0.251720 0.251581 0.838030 11.00000 0.03033 0.02707 = 0.02838 -0.00347 -0.00826 -0.01007 AFIX 43 H22C 2 0.280439 0.225271 0.863224 11.00000 -1.20000 AFIX 65 C23C 1 0.205209 0.324867 0.837492 11.00000 0.02932 0.02500 = 0.02686 -0.00368 -0.00760 -0.00959 C24C 1 0.162285 0.364191 0.799838 11.00000 0.02953 0.02524 = 0.02592 -0.00150 -0.00674 -0.00962 AFIX 43 H24C 2 0.131165 0.413225 0.799478 11.00000 -1.20000 AFIX 0 C25C 1 0.274022 0.423765 0.801880 11.00000 0.02527 0.02668 = 0.02475 -0.00429 -0.00544 -0.00881 AFIX 43 H25C 2 0.281568 0.394213 0.779977 11.00000 -1.20000 AFIX 0 C26C 1 0.302452 0.474432 0.785907 11.00000 0.02664 0.03076 = 0.02734 -0.00337 -0.00283 -0.00883 AFIX 43 H26C 2 0.328040 0.480045 0.751338 11.00000 -1.20000 AFIX 0 C27C 1 0.295622 0.517578 0.817678 11.00000 0.02560 0.02824 = 0.02622 -0.00518 -0.00430 -0.00843 AFIX 43 H27C 2 0.316348 0.550413 0.806534 11.00000 -1.20000 AFIX 0 C28C 1 0.254570 0.506469 0.867828 11.00000 0.02390 0.02452 = 0.02455 -0.00560 -0.00664 -0.00760 AFIX 43 H28C 2 0.247346 0.535224 0.890230 11.00000 -1.20000 AFIX 0 C29C 1 0.222921 0.457929 0.888820 11.00000 0.02054 0.02035 = 0.02088 -0.00335 -0.00617 -0.00729 C30C 1 0.181506 0.451588 0.939505 11.00000 0.02080 0.01918 = 0.01979 -0.00141 -0.00676 -0.00784 C31C 1 0.144988 0.407298 0.959123 11.00000 0.02318 0.02258 = 0.02078 -0.00066 -0.00681 -0.00828 C32C 1 0.097381 0.404412 1.007484 11.00000 0.02675 0.02662 = 0.02470 -0.00069 -0.00457 -0.01071 AFIX 43 H32C 2 0.088291 0.432277 1.031163 11.00000 -1.20000 AFIX 0 C33C 1 0.063705 0.358308 1.019295 11.00000 0.02789 0.02603 = 0.02723 0.00194 -0.00191 -0.01321 AFIX 43 H33C 2 0.035927 0.352165 1.053011 11.00000 -1.20000 AFIX 0 C34C 1 0.069058 0.320833 0.983731 11.00000 0.02901 0.02595 = 0.03070 0.00109 -0.00384 -0.01515 AFIX 43 H34C 2 0.040561 0.295508 0.993020 11.00000 -1.20000 AFIX 0 C35C 1 0.115853 0.320378 0.934810 11.00000 0.03037 0.02458 = 0.02839 -0.00004 -0.00742 -0.01203 AFIX 43 H35C 2 0.122512 0.293654 0.911118 11.00000 -1.20000 AFIX 0 C36C 1 0.151690 0.363664 0.924728 11.00000 0.02516 0.02016 = 0.02327 0.00115 -0.00544 -0.00953 C37C 1 0.196422 0.365346 0.875085 11.00000 0.02519 0.02054 = 0.02396 -0.00187 -0.00733 -0.00883 C38C 1 0.232538 0.420151 0.854074 11.00000 0.02178 0.02120 = 0.02217 -0.00331 -0.00698 -0.00869 AFIX 66 C39C 1 0.137024 0.601126 1.009537 11.00000 0.02037 0.01956 = 0.01812 -0.00151 -0.00486 -0.00542 C40C 1 0.167377 0.561917 1.053743 11.00000 0.02444 0.02192 = 0.01920 -0.00353 -0.00582 -0.00609 C41C 1 0.202678 0.486407 1.061855 11.00000 0.02612 0.02331 = 0.02131 -0.00128 -0.00769 -0.00495 C42C 1 0.207626 0.450104 1.025760 11.00000 0.02177 0.01816 = 0.02153 -0.00022 -0.00792 -0.00452 C43C 1 0.177274 0.489312 0.981554 11.00000 0.01926 0.01665 = 0.01940 -0.00030 -0.00421 -0.00693 C44C 1 0.141973 0.564822 0.973442 11.00000 0.01826 0.01852 = 0.01704 -0.00116 -0.00450 -0.00505 AFIX 43 H44C 2 0.121665 0.591054 0.943865 11.00000 -1.20000 AFIX 0 PD03 5 0.641227 0.466448 0.298627 11.00000 0.02959 0.01242 = 0.02863 -0.00066 -0.01732 -0.00021 AFIX 66 N1D 3 0.210972 0.955958 0.779515 11.00000 0.02889 0.01663 = 0.02336 -0.00856 -0.00988 -0.00491 C1D 1 0.224575 0.971435 0.819591 11.00000 0.03117 0.02101 = 0.02692 -0.00810 -0.00999 -0.00872 AFIX 43 H1D 2 0.191376 1.013069 0.833373 11.00000 -1.20000 AFIX 65 C2D 1 0.287798 0.924684 0.839070 11.00000 0.03232 0.02472 = 0.03036 -0.00876 -0.01102 -0.00723 AFIX 43 H2D 2 0.296899 0.935039 0.865883 11.00000 -1.20000 AFIX 65 C3D 1 0.337418 0.862456 0.818472 11.00000 0.02862 0.02521 = 0.02923 -0.00795 -0.01093 -0.00825 AFIX 43 H3D 2 0.379718 0.831177 0.831504 11.00000 -1.20000 AFIX 65 C4D 1 0.323816 0.846978 0.778396 11.00000 0.02619 0.02186 = 0.02486 -0.00434 -0.00976 -0.00711 C5D 1 0.260593 0.893729 0.758917 11.00000 0.02281 0.01825 = 0.02050 -0.00437 -0.00675 -0.00692 AFIX 43 H5D 2 0.251493 0.883373 0.732103 11.00000 -1.20000 AFIX 0 C6D 1 0.341229 0.714678 0.833801 11.00000 0.03101 0.03401 = 0.02935 -0.00570 -0.00634 -0.00900 AFIX 43 H6D 2 0.316033 0.758263 0.845997 11.00000 -1.20000 AFIX 0 C7D 1 0.339315 0.650554 0.868593 11.00000 0.03314 0.03631 = 0.03033 -0.00585 -0.00595 -0.01061 AFIX 43 H7D 2 0.308360 0.651127 0.901599 11.00000 -1.20000 AFIX 0 C8D 1 0.388224 0.585253 0.849316 11.00000 0.03334 0.03421 = 0.02880 -0.00168 -0.00521 -0.01106 AFIX 43 H8D 2 0.393708 0.541850 0.873137 11.00000 -1.20000 AFIX 0 C9D 1 0.429445 0.579776 0.797380 11.00000 0.02828 0.02708 = 0.02338 -0.00364 -0.00616 -0.01136 AFIX 43 H9D 2 0.457084 0.535876 0.785623 11.00000 -1.20000 AFIX 0 C10D 1 0.424565 0.647792 0.764898 11.00000 0.02371 0.02491 = 0.02169 -0.00277 -0.00738 -0.01041 C11D 1 0.457837 0.650528 0.710747 11.00000 0.02267 0.02440 = 0.02500 -0.00083 -0.00668 -0.01237 C12D 1 0.450871 0.718681 0.677482 11.00000 0.02330 0.02669 = 0.02593 0.00089 -0.00914 -0.01123 C13D 1 0.485314 0.720535 0.623302 11.00000 0.02638 0.03002 = 0.02723 0.00157 -0.01062 -0.01279 AFIX 43 H13D 2 0.513999 0.679955 0.607541 11.00000 -1.20000 AFIX 0 C14D 1 0.469292 0.793848 0.596802 11.00000 0.02535 0.03168 = 0.02798 0.00146 -0.00994 -0.01280 AFIX 43 H14D 2 0.485671 0.801069 0.560475 11.00000 -1.20000 AFIX 0 C15D 1 0.431158 0.857252 0.619470 11.00000 0.02593 0.02789 = 0.03087 0.00159 -0.00962 -0.01110 AFIX 43 H15D 2 0.428483 0.901900 0.598804 11.00000 -1.20000 AFIX 0 C16D 1 0.398932 0.852595 0.670872 11.00000 0.02578 0.02521 = 0.02982 0.00026 -0.01096 -0.01074 AFIX 43 H16D 2 0.371812 0.894229 0.685521 11.00000 -1.20000 AFIX 0 C17D 1 0.406820 0.783240 0.702560 11.00000 0.02369 0.02482 = 0.02732 -0.00030 -0.01087 -0.01004 C18D 1 0.370202 0.784608 0.755745 11.00000 0.02518 0.02398 = 0.02437 -0.00425 -0.01051 -0.00804 C19D 1 0.377629 0.714565 0.784617 11.00000 0.02541 0.02666 = 0.02390 -0.00460 -0.00770 -0.00870 AFIX 66 N2D 3 0.191937 0.388439 0.652251 11.00000 0.02565 0.02151 = 0.02417 -0.00518 -0.00883 -0.00791 C20D 1 0.200001 0.366716 0.606971 11.00000 0.02728 0.02358 = 0.02701 -0.00480 -0.00867 -0.00934 AFIX 43 H20D 2 0.165167 0.354787 0.604037 11.00000 -1.20000 AFIX 65 C21D 1 0.260128 0.362824 0.566077 11.00000 0.02982 0.02619 = 0.02801 -0.00536 -0.00841 -0.00899 AFIX 43 H21D 2 0.265523 0.348290 0.535783 11.00000 -1.20000 AFIX 65 C22D 1 0.312192 0.380654 0.570463 11.00000 0.02875 0.02688 = 0.02668 -0.00567 -0.00730 -0.00676 AFIX 43 H22D 2 0.352421 0.378050 0.543102 11.00000 -1.20000 AFIX 65 C23D 1 0.304128 0.402377 0.615741 11.00000 0.02547 0.02442 = 0.02536 -0.00346 -0.00745 -0.00754 C24D 1 0.244002 0.406270 0.656636 11.00000 0.02778 0.02441 = 0.02482 -0.00451 -0.00826 -0.00733 AFIX 43 H24D 2 0.238607 0.420804 0.686931 11.00000 -1.20000 AFIX 0 C25D 1 0.322447 0.532835 0.558385 11.00000 0.02867 0.02420 = 0.02483 -0.00654 -0.00732 -0.00954 AFIX 43 H25D 2 0.294174 0.516652 0.550668 11.00000 -1.20000 AFIX 0 C26D 1 0.319978 0.591512 0.533044 11.00000 0.02832 0.02537 = 0.02418 -0.00487 -0.00873 -0.01046 AFIX 43 H26D 2 0.285431 0.621488 0.512238 11.00000 -1.20000 AFIX 0 C27D 1 0.373961 0.613827 0.536375 11.00000 0.03014 0.02505 = 0.02608 -0.00333 -0.00540 -0.01188 AFIX 43 H27E 2 0.374574 0.657633 0.516312 11.00000 -1.20000 AFIX 0 C28D 1 0.426071 0.567807 0.570774 11.00000 0.02975 0.02484 = 0.02622 -0.00649 -0.00619 -0.01091 AFIX 43 H28D 2 0.464656 0.576929 0.570089 11.00000 -1.20000 AFIX 0 C29D 1 0.412652 0.504770 0.607260 11.00000 0.02711 0.02253 = 0.02436 -0.00522 -0.00264 -0.01020 C30D 1 0.452676 0.461259 0.643973 11.00000 0.02655 0.02602 = 0.02509 -0.00791 -0.00445 -0.00958 C31D 1 0.445979 0.403421 0.674034 11.00000 0.02391 0.02471 = 0.02431 -0.00582 -0.00356 -0.00878 C32D 1 0.483139 0.356407 0.720381 11.00000 0.02509 0.02578 = 0.02603 -0.00579 -0.00477 -0.00891 AFIX 43 H32D 2 0.513052 0.368906 0.729757 11.00000 -1.20000 AFIX 0 C33D 1 0.471943 0.293730 0.749052 11.00000 0.02590 0.02540 = 0.02676 -0.00421 -0.00562 -0.00759 AFIX 43 H33D 2 0.497531 0.265781 0.775920 11.00000 -1.20000 AFIX 0 C34D 1 0.428765 0.270283 0.741822 11.00000 0.02629 0.02452 = 0.02859 -0.00268 -0.00479 -0.00841 AFIX 43 H34D 2 0.421692 0.229604 0.762546 11.00000 -1.20000 AFIX 0 C35D 1 0.395273 0.314783 0.698930 11.00000 0.02380 0.02249 = 0.02683 -0.00554 -0.00488 -0.00874 AFIX 43 H35D 2 0.366501 0.299518 0.690876 11.00000 -1.20000 AFIX 0 C36D 1 0.399115 0.381711 0.665078 11.00000 0.02215 0.02207 = 0.02463 -0.00514 -0.00451 -0.00931 C37D 1 0.355951 0.423621 0.629161 11.00000 0.02437 0.02307 = 0.02478 -0.00406 -0.00540 -0.00941 C38D 1 0.363025 0.484907 0.598672 11.00000 0.02564 0.02354 = 0.02463 -0.00569 -0.00490 -0.00867 AFIX 66 C39D 1 0.496939 0.583767 0.689117 11.00000 0.02872 0.02786 = 0.02802 -0.00460 -0.00548 -0.01120 C40D 1 0.572318 0.546583 0.684446 11.00000 0.03232 0.03351 = 0.03458 -0.00748 -0.00759 -0.01378 C41D 1 0.610624 0.482182 0.665219 11.00000 0.03416 0.03737 = 0.03865 -0.00789 -0.00703 -0.01370 C42D 1 0.573551 0.454965 0.650663 11.00000 0.03361 0.03349 = 0.03500 -0.00969 -0.00572 -0.01367 C43D 1 0.498172 0.492148 0.655335 11.00000 0.02899 0.02945 = 0.02870 -0.00736 -0.00540 -0.01178 C44D 1 0.459866 0.556548 0.674561 11.00000 0.02830 0.02838 = 0.02734 -0.00484 -0.00584 -0.00998 AFIX 43 H44D 2 0.409432 0.581426 0.677687 11.00000 -1.20000 AFIX 0 PD04 5 0.629141 -0.155779 0.248563 11.00000 0.02694 0.01889 = 0.01371 0.00835 -0.00573 -0.01215 AFIX 66 N1E 3 0.724976 0.463569 0.239187 11.00000 0.02972 0.01960 = 0.02841 -0.00031 -0.01191 -0.00903 C1E 1 0.734873 0.526157 0.212693 11.00000 0.03488 0.02700 = 0.03422 -0.00177 -0.00892 -0.01321 AFIX 43 H1E 2 0.701843 0.570487 0.222829 11.00000 -1.20000 AFIX 65 C2E 1 0.794137 0.522490 0.171051 11.00000 0.03514 0.03160 = 0.03746 -0.00087 -0.00679 -0.01482 AFIX 43 H2E 2 0.800758 0.564366 0.153325 11.00000 -1.20000 AFIX 65 C3E 1 0.843504 0.456235 0.155901 11.00000 0.03201 0.02820 = 0.03438 -0.00045 -0.00510 -0.01484 AFIX 43 H3E 2 0.883156 0.453782 0.128039 11.00000 -1.20000 AFIX 65 C4E 1 0.833608 0.393646 0.182395 11.00000 0.02940 0.02456 = 0.02934 -0.00150 -0.00537 -0.01376 C5E 1 0.774344 0.397312 0.224037 11.00000 0.02915 0.02028 = 0.02885 -0.00214 -0.00822 -0.01115 AFIX 43 H5E 2 0.767723 0.355437 0.241763 11.00000 -1.20000 AFIX 0 C6E 1 0.920955 0.272181 0.257054 11.00000 0.02549 0.02622 = 0.02763 -0.00332 -0.00588 -0.01091 AFIX 43 H6E 2 0.895567 0.319642 0.262938 11.00000 -1.20000 AFIX 0 C7E 1 0.955201 0.219034 0.294415 11.00000 0.02293 0.02656 = 0.02595 -0.00112 -0.00690 -0.01299 AFIX 43 H7E 2 0.955214 0.229246 0.324982 11.00000 -1.20000 AFIX 0 C8E 1 0.993233 0.142799 0.284505 11.00000 0.02410 0.02813 = 0.02580 -0.00100 -0.00522 -0.00898 AFIX 43 H8E 2 1.015184 0.104181 0.310046 11.00000 -1.20000 AFIX 0 C9E 1 0.995459 0.130981 0.241203 11.00000 0.02473 0.02450 = 0.02653 -0.00119 -0.00370 -0.01037 AFIX 43 H9E 2 1.016749 0.082913 0.237101 11.00000 -1.20000 AFIX 0 C10E 1 0.966298 0.188902 0.196861 11.00000 0.02375 0.02339 = 0.02676 -0.00230 -0.00317 -0.01185 C11E 1 0.970893 0.173059 0.149679 11.00000 0.02469 0.02491 = 0.02670 -0.00044 -0.00302 -0.01291 C12E 1 0.936230 0.232484 0.110481 11.00000 0.02648 0.02679 = 0.02760 -0.00062 -0.00372 -0.01334 C13E 1 0.941691 0.217194 0.060137 11.00000 0.02920 0.02805 = 0.02988 -0.00288 -0.00397 -0.01531 AFIX 43 H13F 2 0.968578 0.170382 0.053009 11.00000 -1.20000 AFIX 0 C14E 1 0.906102 0.273819 0.024461 11.00000 0.03262 0.03006 = 0.02885 -0.00480 -0.00602 -0.01366 AFIX 43 H14E 2 0.911079 0.263487 -0.007487 11.00000 -1.20000 AFIX 0 C15E 1 0.867171 0.338682 0.030133 11.00000 0.03426 0.02876 = 0.02928 -0.00346 -0.00740 -0.01284 AFIX 43 H15E 2 0.845179 0.373686 0.003100 11.00000 -1.20000 AFIX 0 C16E 1 0.856224 0.359588 0.080977 11.00000 0.03323 0.02772 = 0.02835 -0.00090 -0.00541 -0.01062 AFIX 43 H16F 2 0.825530 0.406433 0.087377 11.00000 -1.20000 AFIX 0 C17E 1 0.897088 0.301306 0.119721 11.00000 0.02897 0.02607 = 0.02779 -0.00162 -0.00445 -0.01268 C18E 1 0.887848 0.317231 0.167790 11.00000 0.02556 0.02421 = 0.02824 -0.00260 -0.00401 -0.01465 C19E 1 0.922011 0.258421 0.207706 11.00000 0.02464 0.02335 = 0.02675 -0.00314 -0.00426 -0.01224 AFIX 66 N2E 3 0.725597 -0.202336 0.266607 11.00000 0.02387 0.01831 = 0.01732 0.00213 -0.00295 -0.00920 C20E 1 0.750782 -0.270236 0.299127 11.00000 0.02376 0.01836 = 0.01733 -0.00050 -0.00549 -0.00626 AFIX 43 H20E 2 0.722210 -0.295910 0.312293 11.00000 -1.20000 AFIX 65 C21E 1 0.818671 -0.299763 0.311970 11.00000 0.02448 0.02027 = 0.01838 -0.00119 -0.00733 -0.00460 AFIX 43 H21E 2 0.835522 -0.345192 0.333728 11.00000 -1.20000 AFIX 65 C22E 1 0.861376 -0.261390 0.292292 11.00000 0.02273 0.02148 = 0.01921 -0.00181 -0.00620 -0.00585 AFIX 43 H22E 2 0.906799 -0.281146 0.300885 11.00000 -1.20000 AFIX 65 C23E 1 0.836192 -0.193490 0.259772 11.00000 0.02313 0.02102 = 0.01819 -0.00101 -0.00260 -0.00813 C24E 1 0.768303 -0.163962 0.246929 11.00000 0.02288 0.02053 = 0.01985 -0.00125 -0.00273 -0.01047 AFIX 43 H24E 2 0.751453 -0.118533 0.225170 11.00000 -1.20000 AFIX 0 C25E 1 0.907715 -0.183816 0.153278 11.00000 0.02019 0.01998 = 0.01702 -0.00117 -0.00440 -0.00911 AFIX 43 H25E 2 0.875404 -0.205352 0.168026 11.00000 -1.20000 AFIX 0 C26E 1 0.944693 -0.189018 0.102850 11.00000 0.01963 0.02134 = 0.01626 -0.00017 -0.00480 -0.00674 AFIX 43 H26E 2 0.943230 -0.217483 0.084083 11.00000 -1.20000 AFIX 0 C27E 1 0.991434 -0.141491 0.078289 11.00000 0.01774 0.01880 = 0.01487 0.00190 -0.00351 -0.00562 AFIX 43 H27F 2 1.016008 -0.139031 0.043284 11.00000 -1.20000 AFIX 0 C29E 1 0.957429 -0.104836 0.158711 11.00000 0.01817 0.01859 = 0.01599 0.00071 -0.00466 -0.00518 C30E 1 0.956743 -0.062617 0.186969 11.00000 0.01763 0.01767 = 0.01679 -0.00097 -0.00421 -0.00652 C31E 1 0.917795 -0.058844 0.243541 11.00000 0.01973 0.02005 = 0.01869 -0.00293 -0.00601 -0.00867 C32E 1 0.916832 -0.021519 0.273842 11.00000 0.02504 0.02324 = 0.02179 -0.00545 -0.00557 -0.01065 AFIX 43 H32E 2 0.948174 0.001133 0.259147 11.00000 -1.20000 AFIX 0 C33E 1 0.880467 -0.011101 0.319704 11.00000 0.02816 0.02667 = 0.02390 -0.00522 -0.00475 -0.01147 AFIX 43 H33E 2 0.882015 0.018866 0.337091 11.00000 -1.20000 AFIX 0 C34E 1 0.835004 -0.052391 0.342500 11.00000 0.02935 0.02894 = 0.02298 -0.00548 -0.00358 -0.00938 AFIX 43 H34E 2 0.803360 -0.045843 0.375018 11.00000 -1.20000 AFIX 0 C35E 1 0.838530 -0.099506 0.316986 11.00000 0.02650 0.02676 = 0.02362 -0.00371 -0.00383 -0.01024 AFIX 43 H35E 2 0.813342 -0.128262 0.333875 11.00000 -1.20000 AFIX 0 C36E 1 0.879839 -0.105378 0.265283 11.00000 0.02281 0.02280 = 0.02041 -0.00286 -0.00550 -0.00810 C37E 1 0.880173 -0.145437 0.235460 11.00000 0.01941 0.02061 = 0.01768 -0.00043 -0.00488 -0.00895 C38E 1 0.914889 -0.149202 0.183535 11.00000 0.01946 0.01962 = 0.01691 0.00085 -0.00451 -0.00753 AFIX 66 C39E 1 1.011585 0.095419 0.141365 11.00000 0.02705 0.02561 = 0.02594 -0.00167 -0.00510 -0.01138 C40E 1 1.087049 0.058970 0.126009 11.00000 0.03048 0.03160 = 0.03408 -0.00412 -0.00456 -0.01462 C41E 1 1.120053 -0.016101 0.130148 11.00000 0.02754 0.03250 = 0.03363 -0.00675 -0.00286 -0.01206 C42E 1 1.077596 -0.054724 0.149642 11.00000 0.02555 0.02735 = 0.02512 -0.00576 -0.00596 -0.00831 C43E 1 1.002132 -0.018276 0.164999 11.00000 0.01943 0.02175 = 0.01896 -0.00184 -0.00431 -0.00838 C44E 1 0.969126 0.056795 0.160860 11.00000 0.02080 0.02334 = 0.02211 0.00008 -0.00498 -0.01034 AFIX 43 H44E 2 0.918636 0.081182 0.171135 11.00000 -1.20000 AFIX 0 O1W 4 -0.041203 0.614325 0.380130 11.00000 0.09559 AFIX 66 N1F 3 0.576653 0.528781 0.248148 11.00000 0.03057 0.02051 = 0.02432 -0.00505 -0.01171 -0.00715 C1F 1 0.521933 0.598513 0.251965 11.00000 0.03180 0.02271 = 0.02554 -0.00342 -0.00980 -0.00903 AFIX 43 H1F 2 0.516973 0.621131 0.277800 11.00000 -1.20000 AFIX 65 C2F 1 0.474625 0.634439 0.217171 11.00000 0.03309 0.02535 = 0.02858 -0.00330 -0.00697 -0.00906 AFIX 43 H2F 2 0.438013 0.681095 0.219725 11.00000 -1.20000 AFIX 65 C3F 1 0.482037 0.600635 0.178558 11.00000 0.03112 0.02772 = 0.02792 -0.00200 -0.00704 -0.01049 AFIX 43 H3F 2 0.450385 0.624672 0.155278 11.00000 -1.20000 AFIX 65 C4F 1 0.536758 0.530903 0.174740 11.00000 0.02914 0.02421 = 0.02606 -0.00353 -0.00826 -0.00977 C5F 1 0.584066 0.494975 0.209534 11.00000 0.02712 0.02276 = 0.02390 -0.00474 -0.01043 -0.00918 AFIX 43 H5F 2 0.620677 0.448320 0.206979 11.00000 -1.20000 AFIX 0 C6F 1 0.633255 0.534101 0.064531 11.00000 0.03329 0.02945 = 0.03187 -0.00234 -0.00749 -0.01412 AFIX 43 H6F 2 0.630010 0.563281 0.085011 11.00000 -1.20000 AFIX 0 C7F 1 0.679164 0.535322 0.016909 11.00000 0.03489 0.03497 = 0.03613 -0.00144 -0.00505 -0.01537 AFIX 43 H7F 2 0.701397 0.566954 0.004794 11.00000 -1.20000 AFIX 0 C8F 1 0.691895 0.486113 -0.013772 11.00000 0.03376 0.03513 = 0.03419 -0.00121 -0.00356 -0.01387 AFIX 43 H8F 2 0.728247 0.479161 -0.044197 11.00000 -1.20000 AFIX 0 C9F 1 0.652933 0.452613 0.001304 11.00000 0.03167 0.03099 = 0.02920 -0.00258 -0.00571 -0.01173 AFIX 43 H9F 2 0.657424 0.425828 -0.021546 11.00000 -1.20000 AFIX 0 C10F 1 0.599734 0.451301 0.052496 11.00000 0.02614 0.02739 = 0.02566 -0.00248 -0.00803 -0.00890 C11F 1 0.561850 0.405900 0.065748 11.00000 0.02297 0.02332 = 0.02352 -0.00078 -0.00635 -0.00805 C12F 1 0.522522 0.397176 0.117538 11.00000 0.02136 0.02163 = 0.02382 -0.00129 -0.00585 -0.00911 C13F 1 0.489244 0.344942 0.137084 11.00000 0.02378 0.02535 = 0.02653 -0.00327 -0.00661 -0.01111 AFIX 43 H13G 2 0.488488 0.320477 0.114799 11.00000 -1.20000 AFIX 0 C14F 1 0.460752 0.335134 0.187909 11.00000 0.02469 0.02822 = 0.02782 -0.00168 -0.00578 -0.01084 AFIX 43 H14F 2 0.448720 0.295836 0.201634 11.00000 -1.20000 AFIX 0 C15F 1 0.445809 0.379929 0.225556 11.00000 0.02573 0.02931 = 0.02741 -0.00262 -0.00550 -0.01085 AFIX 43 H15F 2 0.420052 0.373998 0.260039 11.00000 -1.20000 AFIX 0 C16F 1 0.473389 0.430856 0.204935 11.00000 0.02736 0.02740 = 0.02590 -0.00454 -0.00592 -0.00802 AFIX 43 H16E 2 0.465254 0.459753 0.227547 11.00000 -1.20000 AFIX 0 C17F 1 0.513332 0.444754 0.152540 11.00000 0.02338 0.02389 = 0.02415 -0.00278 -0.00630 -0.00732 C18F 1 0.542677 0.487150 0.137005 11.00000 0.02670 0.02393 = 0.02541 -0.00323 -0.00816 -0.00790 C19F 1 0.587579 0.493849 0.089082 11.00000 0.02809 0.02518 = 0.02747 -0.00286 -0.00889 -0.01098 AFIX 66 N2F 3 0.678208 -0.138318 0.173105 11.00000 0.02258 0.01809 = 0.01888 0.00099 -0.00834 -0.00431 C20F 1 0.731467 -0.196569 0.149209 11.00000 0.02498 0.01990 = 0.02063 -0.00099 -0.00788 -0.00616 AFIX 43 H20F 2 0.740812 -0.243981 0.167154 11.00000 -1.20000 AFIX 65 C21F 1 0.770760 -0.183958 0.098491 11.00000 0.02448 0.02119 = 0.01890 -0.00105 -0.00901 -0.00782 AFIX 43 H21F 2 0.806394 -0.222933 0.082503 11.00000 -1.20000 AFIX 65 C22F 1 0.756794 -0.113096 0.071669 11.00000 0.02594 0.02170 = 0.01869 0.00081 -0.00730 -0.00675 AFIX 43 H22F 2 0.783084 -0.104659 0.037736 11.00000 -1.20000 AFIX 65 C23F 1 0.703535 -0.054844 0.095565 11.00000 0.02420 0.01969 = 0.01805 0.00049 -0.00792 -0.00661 C24F 1 0.664242 -0.067454 0.146283 11.00000 0.02332 0.01839 = 0.01957 0.00042 -0.00829 -0.00555 AFIX 43 H24F 2 0.628608 -0.028479 0.162270 11.00000 -1.20000 AFIX 0 C25F 1 0.570065 0.030743 0.056892 11.00000 0.02698 0.02287 = 0.02191 -0.00190 -0.00748 -0.00691 AFIX 43 H25F 2 0.587879 -0.018369 0.072282 11.00000 -1.20000 AFIX 0 C26F 1 0.500055 0.060404 0.041249 11.00000 0.02858 0.02455 = 0.02411 -0.00304 -0.00726 -0.00883 AFIX 43 H26F 2 0.472985 0.035682 0.044139 11.00000 -1.20000 AFIX 0 C27F 1 0.482135 0.138189 0.019908 11.00000 0.02557 0.02585 = 0.02309 -0.00304 -0.00769 -0.00609 AFIX 43 H27G 2 0.437590 0.166398 0.009398 11.00000 -1.20000 AFIX 0 C28F 1 0.524094 0.173689 0.013819 11.00000 0.02221 0.02376 = 0.01852 -0.00322 -0.00744 -0.00588 AFIX 43 H28F 2 0.506725 0.223268 -0.000116 11.00000 -1.20000 AFIX 0 C29F 1 0.591105 0.137465 0.027883 11.00000 0.02230 0.02067 = 0.01653 -0.00269 -0.00820 -0.00526 C30F 1 0.635553 0.168750 0.016582 11.00000 0.02277 0.01925 = 0.01591 -0.00114 -0.00645 -0.00489 C31F 1 0.711674 0.132913 0.026288 11.00000 0.02204 0.01851 = 0.01521 -0.00068 -0.00635 -0.00450 C32F 1 0.756773 0.160968 0.010536 11.00000 0.02150 0.02100 = 0.01727 -0.00067 -0.00518 -0.00485 AFIX 43 H32F 2 0.743941 0.208622 -0.007886 11.00000 -1.20000 AFIX 0 C33F 1 0.821130 0.120998 0.020995 11.00000 0.02459 0.02269 = 0.02122 -0.00193 -0.00653 -0.00555 AFIX 43 H33F 2 0.854857 0.140758 0.005363 11.00000 -1.20000 AFIX 0 C34F 1 0.846067 0.054028 0.051749 11.00000 0.02536 0.02551 = 0.02134 -0.00298 -0.00677 -0.00518 AFIX 43 H34F 2 0.890570 0.032080 0.062131 11.00000 -1.20000 AFIX 0 C35F 1 0.795939 0.019565 0.067052 11.00000 0.02511 0.02491 = 0.02030 -0.00196 -0.00522 -0.00493 AFIX 43 H35F 2 0.810253 -0.028085 0.085654 11.00000 -1.20000 AFIX 0 C36F 1 0.727972 0.056729 0.054279 11.00000 0.02303 0.02154 = 0.01652 -0.00221 -0.00710 -0.00468 C37F 1 0.684536 0.022189 0.065518 11.00000 0.02538 0.01990 = 0.01726 -0.00050 -0.00728 -0.00639 C38F 1 0.611218 0.061432 0.052876 11.00000 0.02563 0.02057 = 0.01841 -0.00105 -0.00750 -0.00679 AFIX 66 C39F 1 0.567672 0.363360 0.029991 11.00000 0.02265 0.02253 = 0.02248 -0.00106 -0.00442 -0.00739 C40F 1 0.542183 0.403833 -0.015982 11.00000 0.02450 0.02112 = 0.02299 -0.00129 -0.00569 -0.00589 C41F 1 0.551673 0.368826 -0.054532 11.00000 0.02357 0.02013 = 0.02011 -0.00314 -0.00624 -0.00675 C42F 1 0.586652 0.293346 -0.047108 11.00000 0.02372 0.02067 = 0.01914 -0.00378 -0.00621 -0.00615 C43F 1 0.612141 0.252873 -0.001136 11.00000 0.02284 0.01933 = 0.01923 -0.00145 -0.00473 -0.00655 C44F 1 0.602652 0.287879 0.037415 11.00000 0.02273 0.02178 = 0.02186 -0.00078 -0.00483 -0.00676 AFIX 43 H44F 2 0.619705 0.260800 0.068174 11.00000 -1.20000 AFIX 0 C8M 1 -0.127487 0.872412 0.685355 11.00000 0.03322 0.02967 = 0.02865 -0.00706 -0.00527 -0.01183 AFIX 43 H8M 2 -0.123196 0.841808 0.665602 11.00000 -1.20000 AFIX 66 N1G 3 0.554092 0.470937 0.355622 11.00000 0.02399 0.01680 = 0.02495 -0.00279 -0.01208 -0.00641 C1G 1 0.538832 0.494317 0.401831 11.00000 0.02531 0.02043 = 0.02558 -0.00268 -0.01092 -0.00681 AFIX 43 H1G 2 0.570743 0.507808 0.407552 11.00000 -1.20000 AFIX 65 C2G 1 0.475880 0.497533 0.439490 11.00000 0.02579 0.02211 = 0.02165 -0.00571 -0.01159 -0.00516 AFIX 43 H2G 2 0.465671 0.513176 0.470407 11.00000 -1.20000 AFIX 65 C3G 1 0.428186 0.477369 0.430940 11.00000 0.02176 0.02057 = 0.02091 -0.00436 -0.01005 -0.00476 AFIX 43 H3G 2 0.386067 0.479522 0.456137 11.00000 -1.20000 AFIX 65 C4G 1 0.443445 0.453989 0.384732 11.00000 0.02091 0.01934 = 0.02166 -0.00388 -0.00938 -0.00547 C5G 1 0.506397 0.450772 0.347072 11.00000 0.02320 0.02143 = 0.02359 -0.00129 -0.00944 -0.00624 AFIX 43 H5G 2 0.516606 0.435129 0.316155 11.00000 -1.20000 AFIX 0 C6G 1 0.354418 0.544680 0.310491 11.00000 0.02192 0.01854 = 0.02254 -0.00504 -0.00591 -0.00643 AFIX 43 H6G 2 0.381936 0.562718 0.317124 11.00000 -1.20000 AFIX 0 C7G 1 0.314188 0.579310 0.272476 11.00000 0.02133 0.01770 = 0.02139 -0.00270 -0.00525 -0.00625 AFIX 43 H7G 2 0.315164 0.623063 0.252624 11.00000 -1.20000 AFIX 0 C8G 1 0.268767 0.554296 0.259423 11.00000 0.02044 0.02015 = 0.02168 -0.00303 -0.00612 -0.00728 AFIX 43 H8G 2 0.245756 0.578469 0.230967 11.00000 -1.20000 AFIX 0 C9G 1 0.263555 0.496762 0.290333 11.00000 0.01993 0.02038 = 0.02270 -0.00286 -0.00455 -0.00866 AFIX 43 H9G 2 0.233351 0.480873 0.284894 11.00000 -1.20000 AFIX 0 C10G 1 0.300056 0.457722 0.330760 11.00000 0.02188 0.02095 = 0.02139 -0.00338 -0.00236 -0.00582 C11G 1 0.290481 0.390333 0.362618 11.00000 0.02361 0.02034 = 0.02163 -0.00685 -0.00301 -0.00667 C12G 1 0.329860 0.349589 0.405373 11.00000 0.02542 0.02135 = 0.02129 -0.00560 -0.00391 -0.00719 C13G 1 0.325099 0.286925 0.437521 11.00000 0.02949 0.02448 = 0.02512 -0.00517 -0.00545 -0.01029 AFIX 43 H13H 2 0.295404 0.272248 0.430037 11.00000 -1.20000 AFIX 0 C14G 1 0.355154 0.248160 0.474743 11.00000 0.03108 0.02412 = 0.02599 -0.00292 -0.00422 -0.01139 AFIX 43 H14G 2 0.341885 0.211730 0.497063 11.00000 -1.20000 AFIX 0 C15G 1 0.408445 0.259532 0.482764 11.00000 0.02765 0.02254 = 0.02376 -0.00384 -0.00475 -0.00981 AFIX 43 H15G 2 0.431970 0.229380 0.510359 11.00000 -1.20000 AFIX 0 C16G 1 0.430560 0.319747 0.448139 11.00000 0.02607 0.02185 = 0.02073 -0.00336 -0.00511 -0.00693 AFIX 43 H16G 2 0.470209 0.324931 0.450332 11.00000 -1.20000 AFIX 0 C17G 1 0.383291 0.367954 0.411513 11.00000 0.02406 0.02024 = 0.01993 -0.00501 -0.00495 -0.00647 C18G 1 0.388724 0.436040 0.380181 11.00000 0.02284 0.02073 = 0.02034 -0.00473 -0.00581 -0.00579 C19G 1 0.350434 0.479928 0.338376 11.00000 0.02217 0.01970 = 0.02132 -0.00438 -0.00404 -0.00651 AFIX 66 N2G 3 0.527651 -0.102924 0.230868 11.00000 0.04414 0.03973 = 0.04392 -0.00941 -0.01083 -0.01790 C20G 1 0.495797 -0.134195 0.214843 11.00000 0.04800 0.04712 = 0.04981 -0.01110 -0.01244 -0.01579 AFIX 43 H20G 2 0.523715 -0.179849 0.205747 11.00000 -1.20000 AFIX 65 C21G 1 0.422216 -0.097229 0.212412 11.00000 0.05017 0.04954 = 0.05232 -0.01242 -0.01351 -0.01465 AFIX 43 H21G 2 0.400904 -0.118151 0.201690 11.00000 -1.20000 AFIX 65 C22G 1 0.380489 -0.028993 0.226006 11.00000 0.04664 0.04566 = 0.04921 -0.01108 -0.01280 -0.01301 AFIX 43 H22G 2 0.331259 -0.004261 0.224379 11.00000 -1.20000 AFIX 65 C23G 1 0.412343 0.002278 0.242031 11.00000 0.04022 0.03892 = 0.04176 -0.00956 -0.01177 -0.01262 C24G 1 0.485923 -0.034687 0.244462 11.00000 0.03869 0.03846 = 0.03939 -0.00854 -0.00931 -0.01592 AFIX 43 H24G 2 0.507235 -0.013764 0.255183 11.00000 -1.20000 AFIX 0 C25G 1 0.335121 0.009231 0.349927 11.00000 0.02647 0.02979 = 0.03086 0.00129 -0.01056 -0.01360 AFIX 43 H25G 2 0.360464 -0.035265 0.338995 11.00000 -1.20000 AFIX 0 C26G 1 0.302363 0.010004 0.402232 11.00000 0.02594 0.03173 = 0.02876 0.00307 -0.00914 -0.01488 AFIX 43 H26G 2 0.309107 -0.033622 0.426036 11.00000 -1.20000 AFIX 0 C27G 1 0.259690 0.074916 0.419543 11.00000 0.02547 0.03048 = 0.02539 0.00214 -0.00716 -0.01453 AFIX 43 H27D 2 0.230875 0.079147 0.453170 11.00000 -1.20000 AFIX 0 C28G 1 0.264546 0.129626 0.383173 11.00000 0.02569 0.02763 = 0.02465 0.00195 -0.01089 -0.01469 AFIX 43 H28G 2 0.242728 0.172762 0.395629 11.00000 -1.20000 AFIX 0 C29G 1 0.295554 0.137535 0.329312 11.00000 0.02330 0.02525 = 0.02527 0.00088 -0.00985 -0.01196 C30G 1 0.287738 0.205265 0.295486 11.00000 0.02101 0.02267 = 0.02197 -0.00072 -0.00855 -0.00973 C31G 1 0.324679 0.206298 0.243626 11.00000 0.02407 0.02503 = 0.02369 -0.00062 -0.00762 -0.01003 C32G 1 0.318770 0.272374 0.206562 11.00000 0.02647 0.02536 = 0.02342 -0.00071 -0.00716 -0.01091 AFIX 43 H32G 2 0.284545 0.314606 0.219268 11.00000 -1.20000 AFIX 0 C33G 1 0.354258 0.283529 0.156690 11.00000 0.02949 0.02972 = 0.02543 -0.00074 -0.00655 -0.01076 AFIX 43 H33G 2 0.349831 0.329179 0.137132 11.00000 -1.20000 AFIX 0 C34G 1 0.396566 0.222125 0.138173 11.00000 0.03183 0.03264 = 0.02824 -0.00303 -0.00684 -0.01152 AFIX 43 H34G 2 0.418753 0.226711 0.102665 11.00000 -1.20000 AFIX 0 C35G 1 0.410640 0.153291 0.165963 11.00000 0.02874 0.03047 = 0.02731 -0.00484 -0.00730 -0.01204 AFIX 43 H35G 2 0.446234 0.113329 0.151023 11.00000 -1.20000 AFIX 0 C36G 1 0.366481 0.142598 0.222789 11.00000 0.02820 0.02957 = 0.02752 -0.00451 -0.00902 -0.00980 C37G 1 0.369370 0.078039 0.258841 11.00000 0.03124 0.03082 = 0.03291 -0.00724 -0.01251 -0.01247 C38G 1 0.332277 0.071326 0.312738 11.00000 0.02605 0.02789 = 0.03007 -0.00128 -0.01154 -0.01218 AFIX 66 C39G 1 0.245363 0.366438 0.349082 11.00000 0.02569 0.02425 = 0.02445 -0.00600 -0.00399 -0.00736 C40G 1 0.169462 0.401791 0.358122 11.00000 0.02900 0.02668 = 0.03065 -0.00806 -0.00451 -0.01075 C41G 1 0.130527 0.374545 0.345762 11.00000 0.02876 0.02912 = 0.03335 -0.00537 -0.00490 -0.00950 C42G 1 0.167492 0.311945 0.324361 11.00000 0.02581 0.02656 = 0.02806 -0.00580 -0.00528 -0.01135 C43G 1 0.243393 0.276591 0.315321 11.00000 0.02254 0.02315 = 0.02210 -0.00299 -0.00476 -0.00876 C44G 1 0.282329 0.303837 0.327681 11.00000 0.02266 0.02106 = 0.01935 -0.00541 -0.00609 -0.00826 AFIX 43 H44G 2 0.333112 0.280183 0.321632 11.00000 -1.20000 AFIX 0 C1M 1 0.993927 -0.109635 0.105732 11.00000 0.01856 0.01857 = 0.01717 0.00271 -0.00450 -0.00504 AFIX 43 H1M 2 1.023396 -0.084961 0.090510 11.00000 -1.20000 AFIX 66 N1H 3 0.704355 0.399800 0.350869 11.00000 0.02770 0.02041 = 0.02599 -0.00391 -0.00758 -0.00925 C1H 1 0.757390 0.415418 0.356267 11.00000 0.02931 0.02309 = 0.02952 -0.00421 -0.01011 -0.01241 AFIX 43 H1H 2 0.765189 0.455198 0.334344 11.00000 -1.20000 AFIX 65 C2H 1 0.798769 0.371581 0.394431 11.00000 0.02990 0.02619 = 0.02991 -0.00249 -0.00892 -0.01305 AFIX 43 H2H 2 0.834253 0.382032 0.398042 11.00000 -1.20000 AFIX 65 C3H 1 0.787113 0.312126 0.427197 11.00000 0.02874 0.02800 = 0.02948 -0.00251 -0.01031 -0.01193 AFIX 43 H3H 2 0.814798 0.282797 0.452731 11.00000 -1.20000 AFIX 65 C4H 1 0.734078 0.296507 0.421799 11.00000 0.02475 0.02334 = 0.02458 -0.00139 -0.00825 -0.01073 C5H 1 0.692699 0.340343 0.383636 11.00000 0.02606 0.02261 = 0.02446 -0.00294 -0.00679 -0.00893 AFIX 43 H5H 2 0.657215 0.329892 0.380024 11.00000 -1.20000 AFIX 0 C6H 1 0.599413 0.313777 0.497038 11.00000 0.02738 0.02664 = 0.02659 -0.00224 -0.00837 -0.00904 AFIX 43 H6H 2 0.608693 0.354065 0.478723 11.00000 -1.20000 AFIX 0 C7H 1 0.529239 0.315710 0.537015 11.00000 0.02720 0.02509 = 0.02592 -0.00264 -0.00626 -0.00960 AFIX 43 H7H 2 0.492010 0.361671 0.541017 11.00000 -1.20000 AFIX 0 C8H 1 0.516106 0.263698 0.564550 11.00000 0.02806 0.02594 = 0.02529 -0.00323 -0.00729 -0.00933 AFIX 43 H8H 2 0.473772 0.271648 0.590633 11.00000 -1.20000 AFIX 0 C9H 1 0.565634 0.191475 0.556495 11.00000 0.02522 0.02399 = 0.02490 -0.00058 -0.00452 -0.01119 AFIX 43 H9H 2 0.554273 0.152190 0.573845 11.00000 -1.20000 AFIX 0 C10H 1 0.638068 0.182053 0.518009 11.00000 0.02352 0.02325 = 0.02353 -0.00048 -0.00608 -0.01015 C11H 1 0.692460 0.109387 0.511098 11.00000 0.02354 0.02027 = 0.02042 -0.00197 -0.00671 -0.00865 C12H 1 0.755760 0.099233 0.479395 11.00000 0.02271 0.02061 = 0.01816 0.00017 -0.00768 -0.00748 C13H 1 0.814521 0.025552 0.473319 11.00000 0.02129 0.01696 = 0.01696 0.00075 -0.00733 -0.00793 AFIX 43 H13I 2 0.806182 -0.015458 0.490828 11.00000 -1.20000 AFIX 0 C14H 1 0.884388 0.018175 0.440145 11.00000 0.02221 0.01916 = 0.01867 0.00112 -0.00659 -0.00626 AFIX 43 H14H 2 0.922515 -0.027546 0.436743 11.00000 -1.20000 AFIX 0 C15H 1 0.893774 0.081131 0.413140 11.00000 0.02218 0.02168 = 0.02042 0.00110 -0.00499 -0.00756 AFIX 43 H15H 2 0.939728 0.075578 0.392632 11.00000 -1.20000 AFIX 0 C16H 1 0.844712 0.144813 0.414475 11.00000 0.02199 0.02331 = 0.02173 0.00281 -0.00560 -0.00819 AFIX 43 H16K 2 0.854059 0.182829 0.390776 11.00000 -1.20000 AFIX 0 C17H 1 0.777529 0.161812 0.449125 11.00000 0.02294 0.02231 = 0.02043 0.00015 -0.00885 -0.00792 C18H 1 0.718500 0.234408 0.452093 11.00000 0.02395 0.02258 = 0.02257 -0.00223 -0.00933 -0.00977 C19H 1 0.648020 0.240222 0.492553 11.00000 0.02540 0.02594 = 0.02545 -0.00278 -0.00780 -0.00847 AFIX 66 N2H 3 0.581449 -0.168184 0.324304 11.00000 0.02310 0.02246 = 0.02014 0.00138 -0.00611 -0.00921 C20H 1 0.536713 -0.204216 0.341118 11.00000 0.02453 0.02337 = 0.02258 -0.00339 -0.00459 -0.01109 AFIX 43 H20H 2 0.525597 -0.217068 0.316673 11.00000 -1.20000 AFIX 65 C21H 1 0.508590 -0.221038 0.394467 11.00000 0.02676 0.02360 = 0.02460 -0.00292 -0.00538 -0.01225 AFIX 43 H21H 2 0.478659 -0.245145 0.405716 11.00000 -1.20000 AFIX 65 C22H 1 0.525203 -0.201829 0.431002 11.00000 0.02696 0.02601 = 0.02501 -0.00226 -0.00512 -0.01184 AFIX 43 H22H 2 0.506387 -0.213084 0.466696 11.00000 -1.20000 AFIX 65 C23H 1 0.569939 -0.165797 0.414189 11.00000 0.02449 0.02259 = 0.02167 -0.00150 -0.00584 -0.00936 C24H 1 0.598062 -0.148975 0.360840 11.00000 0.02384 0.02142 = 0.02116 -0.00122 -0.00672 -0.00895 AFIX 43 H24H 2 0.627993 -0.124868 0.349591 11.00000 -1.20000 AFIX 0 C25H 1 0.719485 -0.221663 0.428062 11.00000 0.02533 0.02338 = 0.01935 -0.00159 -0.00772 -0.00784 AFIX 43 H25H 2 0.709341 -0.241149 0.407274 11.00000 -1.20000 AFIX 0 C26H 1 0.797420 -0.252638 0.433398 11.00000 0.02600 0.02689 = 0.02300 -0.00159 -0.00773 -0.00623 AFIX 43 H26I 2 0.834753 -0.293007 0.419703 11.00000 -1.20000 AFIX 0 C27H 1 0.808896 -0.213740 0.461845 11.00000 0.02660 0.02810 = 0.02391 -0.00180 -0.00720 -0.00775 AFIX 43 H27J 2 0.856621 -0.226557 0.463198 11.00000 -1.20000 AFIX 0 C28H 1 0.754192 -0.159963 0.486478 11.00000 0.02599 0.02449 = 0.02179 -0.00085 -0.00651 -0.00995 AFIX 43 H28H 2 0.764318 -0.136907 0.504549 11.00000 -1.20000 AFIX 0 C29H 1 0.678785 -0.138349 0.484430 11.00000 0.02325 0.02053 = 0.01887 0.00058 -0.00633 -0.00978 C30H 1 0.626164 -0.086352 0.511340 11.00000 0.01998 0.01819 = 0.01636 0.00099 -0.00626 -0.01091 C31H 1 0.547704 -0.051500 0.509668 11.00000 0.02073 0.01903 = 0.01699 0.00274 -0.00500 -0.01079 C32H 1 0.496996 0.000361 0.533566 11.00000 0.02251 0.01835 = 0.01798 -0.00046 -0.00489 -0.00936 AFIX 43 H32H 2 0.508116 0.018112 0.554964 11.00000 -1.20000 AFIX 0 C33H 1 0.427737 0.028634 0.527280 11.00000 0.02425 0.02186 = 0.02176 -0.00021 -0.00422 -0.00828 AFIX 43 H33H 2 0.391037 0.065833 0.544613 11.00000 -1.20000 AFIX 0 C34H 1 0.410518 0.002466 0.494840 11.00000 0.02198 0.02136 = 0.02268 -0.00131 -0.00578 -0.00997 AFIX 43 H34H 2 0.362710 0.024260 0.490089 11.00000 -1.20000 AFIX 0 C35H 1 0.457009 -0.048919 0.472188 11.00000 0.02167 0.02062 = 0.02015 -0.00167 -0.00555 -0.01145 AFIX 43 H35H 2 0.442251 -0.066654 0.453168 11.00000 -1.20000 AFIX 0 C36H 1 0.538603 -0.083991 0.474861 11.00000 0.02176 0.02075 = 0.01716 0.00098 -0.00765 -0.00947 C37H 1 0.585252 -0.138710 0.450870 11.00000 0.02221 0.02102 = 0.01807 0.00081 -0.00736 -0.00941 C38H 1 0.661594 -0.165624 0.452318 11.00000 0.02338 0.02132 = 0.01794 -0.00019 -0.00607 -0.00897 AFIX 66 C39H 1 0.676148 0.043838 0.540726 11.00000 0.02279 0.02072 = 0.02046 -0.00128 -0.00513 -0.00897 C40H 1 0.688907 0.013096 0.591449 11.00000 0.02684 0.02373 = 0.02236 -0.00284 -0.00773 -0.01066 C41H 1 0.678178 -0.048899 0.618576 11.00000 0.02327 0.02099 = 0.01503 0.00120 -0.00835 -0.00817 C42H 1 0.654692 -0.080153 0.594981 11.00000 0.01673 0.01637 = 0.01337 0.00199 -0.00459 -0.00635 C43H 1 0.641933 -0.049412 0.544258 11.00000 0.01704 0.01893 = 0.01694 0.00066 -0.00520 -0.00825 C44H 1 0.652661 0.012583 0.517131 11.00000 0.01847 0.01848 = 0.01702 0.00119 -0.00387 -0.00925 AFIX 43 H44H 2 0.644125 0.033151 0.483194 11.00000 -1.20000 AFIX 0 same O1B > C53B O1A 4 0.090909 1.002292 0.383341 11.00000 0.02912 0.03017 = 0.03198 -0.00536 -0.00869 -0.01385 C45A 1 0.147274 1.019401 0.384280 11.00000 0.03388 0.03494 = 0.03373 -0.00547 -0.01048 -0.01507 AFIX 23 H45A 2 0.193917 0.976936 0.381409 11.00000 -1.20000 H45B 2 0.136858 1.033989 0.417219 11.00000 -1.20000 AFIX 0 C46A 1 0.150684 1.079691 0.339424 11.00000 0.03785 0.04011 = 0.03586 -0.00554 -0.00933 -0.01795 AFIX 23 H46A 2 0.102344 1.119502 0.338996 11.00000 -1.20000 H46B 2 0.182618 1.097714 0.342613 11.00000 -1.20000 AFIX 0 O2A 4 0.178317 1.051366 0.292465 11.00000 0.04329 0.04654 = 0.03741 -0.00585 -0.00784 -0.01974 C47A 1 0.183858 1.106262 0.247685 11.00000 0.04726 0.05321 = 0.04384 -0.00067 -0.01212 -0.02379 AFIX 137 H47A 2 0.206787 1.085281 0.216630 11.00000 -1.50000 H47B 2 0.212670 1.126602 0.251832 11.00000 -1.50000 H47C 2 0.135848 1.143879 0.244430 11.00000 -1.50000 AFIX 0 O3A 4 0.052921 0.935118 0.339250 11.00000 0.03533 0.03071 = 0.02418 -0.00309 -0.01140 -0.01247 C48A 1 0.109772 0.944261 0.296731 11.00000 0.04262 0.03760 = 0.03199 -0.00382 -0.00940 -0.01439 AFIX 23 H48A 2 0.107464 0.991585 0.293853 11.00000 -1.20000 H48B 2 0.100171 0.944465 0.264414 11.00000 -1.20000 AFIX 0 C49A 1 0.185254 0.888493 0.300851 11.00000 0.04744 0.03875 = 0.03780 -0.00726 -0.00862 -0.01561 AFIX 23 H49A 2 0.219569 0.898821 0.269889 11.00000 -1.20000 H49B 2 0.197369 0.890313 0.331405 11.00000 -1.20000 AFIX 0 O4A 4 0.191564 0.817592 0.305391 11.00000 0.05002 0.03903 = 0.04319 -0.00619 -0.01085 -0.01490 C50A 1 0.262527 0.762551 0.312089 11.00000 0.05290 0.04609 = 0.04601 -0.00901 -0.01301 -0.00759 AFIX 137 H50A 2 0.259024 0.718258 0.332155 11.00000 -1.50000 H50B 2 0.282505 0.777882 0.330367 11.00000 -1.50000 H50C 2 0.293833 0.754452 0.278254 11.00000 -1.50000 AFIX 0 O5A 4 0.027710 0.813726 0.397433 11.00000 0.03909 0.03127 = 0.03289 -0.00250 -0.01240 -0.01604 C51A 1 0.044156 0.806471 0.344129 11.00000 0.04220 0.03592 = 0.03852 -0.00454 -0.01255 -0.01576 AFIX 23 H51A 2 0.096615 0.785411 0.330814 11.00000 -1.20000 H51B 2 0.022305 0.853532 0.322076 11.00000 -1.20000 AFIX 0 C52A 1 0.012836 0.757765 0.344611 11.00000 0.04627 0.03948 = 0.04286 -0.00782 -0.01411 -0.01675 AFIX 23 H52A 2 -0.039329 0.779292 0.358973 11.00000 -1.20000 H52B 2 0.019660 0.753846 0.308730 11.00000 -1.20000 AFIX 0 O6A 4 0.045261 0.686818 0.374714 11.00000 0.05229 0.04188 = 0.04868 -0.00706 -0.01236 -0.01711 C53A 1 0.117573 0.644446 0.349299 11.00000 0.05322 0.04292 = 0.05157 -0.01151 -0.01892 -0.01939 AFIX 137 H53A 2 0.127634 0.593845 0.359976 11.00000 -1.50000 H53B 2 0.152020 0.652454 0.358956 11.00000 -1.50000 H53C 2 0.121743 0.658515 0.311857 11.00000 -1.50000 AFIX 0 same O1C > C53C O1B 4 -0.370193 0.986947 0.853797 11.00000 0.02907 0.02679 = 0.03138 -0.00512 -0.00705 -0.00808 C45B 1 -0.401378 1.019148 0.808047 11.00000 0.03398 0.03139 = 0.03356 -0.00503 -0.00854 -0.01064 AFIX 23 H45C 2 -0.430631 0.995741 0.808469 11.00000 -1.20000 H45D 2 -0.362633 1.011872 0.776779 11.00000 -1.20000 AFIX 0 C46B 1 -0.447870 1.098183 0.806361 11.00000 0.03568 0.03589 = 0.03613 -0.00494 -0.00711 -0.01181 AFIX 23 H46C 2 -0.427923 1.116955 0.822471 11.00000 -1.20000 H46D 2 -0.447112 1.123250 0.769989 11.00000 -1.20000 AFIX 0 O2B 4 -0.521611 1.112714 0.833152 11.00000 0.03397 0.03811 = 0.04308 -0.00770 -0.00931 -0.01556 C47B 1 -0.530335 1.110628 0.887511 11.00000 0.03997 0.04420 = 0.04580 -0.00717 -0.00166 -0.00996 AFIX 137 H47D 2 -0.581214 1.135950 0.902392 11.00000 -1.50000 H47E 2 -0.503440 1.133568 0.890940 11.00000 -1.50000 H47F 2 -0.512217 1.060962 0.905752 11.00000 -1.50000 AFIX 0 O3B 4 -0.449782 0.914355 0.889534 11.00000 0.03933 0.04259 = 0.04461 -0.00780 -0.00760 -0.01617 C48B 1 -0.484166 0.908581 0.943692 11.00000 0.05304 0.05485 = 0.05229 -0.00781 -0.00907 -0.01869 AFIX 23 H48C 2 -0.493331 0.865575 0.954676 11.00000 -1.20000 H48D 2 -0.531206 0.950398 0.947703 11.00000 -1.20000 AFIX 0 C49B 1 -0.442498 0.904199 0.979495 11.00000 0.06018 0.06256 = 0.05713 -0.01157 -0.01030 -0.02352 AFIX 23 H49C 2 -0.424664 0.941519 0.964858 11.00000 -1.20000 H49D 2 -0.475140 0.914076 1.013119 11.00000 -1.20000 AFIX 0 O4B 4 -0.382052 0.835116 0.987854 11.00000 0.06765 0.06439 = 0.06007 -0.01096 -0.01383 -0.02415 C50B 1 -0.342802 0.834304 1.021376 11.00000 0.07138 0.06992 = 0.06575 -0.01364 -0.01629 -0.02532 AFIX 137 H50D 2 -0.299275 0.789504 1.023132 11.00000 -1.50000 H50E 2 -0.372944 0.838408 1.055993 11.00000 -1.50000 H50F 2 -0.329720 0.874452 1.007608 11.00000 -1.50000 AFIX 0 O5B 4 -0.389591 0.764889 0.896045 11.00000 0.04866 0.04758 = 0.05246 -0.00805 -0.00240 -0.02232 C51B 1 -0.375576 0.691184 0.921045 11.00000 0.05583 0.05640 = 0.05920 -0.00669 -0.00860 -0.02525 AFIX 23 H51C 2 -0.357279 0.678673 0.952538 11.00000 -1.20000 H51D 2 -0.338992 0.658631 0.897459 11.00000 -1.20000 AFIX 0 C52B 1 -0.445092 0.683545 0.934944 11.00000 0.06033 0.06078 = 0.06444 -0.00600 -0.01062 -0.03072 AFIX 23 H52C 2 -0.438130 0.635881 0.956409 11.00000 -1.20000 H52D 2 -0.482680 0.719768 0.955520 11.00000 -1.20000 AFIX 0 O6B 4 -0.468640 0.692295 0.889237 11.00000 0.06383 0.06652 = 0.07094 -0.00263 -0.01217 -0.03339 C53B 1 -0.533223 0.682284 0.899577 11.00000 0.07332 0.07845 = 0.08309 -0.00340 -0.01534 -0.03522 AFIX 137 H53D 2 -0.520317 0.631601 0.903515 11.00000 -1.50000 H53E 2 -0.557938 0.709566 0.870814 11.00000 -1.50000 H53F 2 -0.564918 0.698942 0.931366 11.00000 -1.50000 AFIX 0 same O1D > C53D O1C 4 0.163503 0.594148 1.091610 11.00000 0.02754 0.02206 = 0.01883 -0.00277 -0.00844 -0.00606 C45C 1 0.100708 0.654540 1.110317 11.00000 0.02880 0.02564 = 0.02014 -0.00420 -0.00987 -0.00839 AFIX 23 H45E 2 0.061291 0.640207 1.129239 11.00000 -1.20000 H45F 2 0.084565 0.693316 1.080817 11.00000 -1.20000 AFIX 0 C46C 1 0.118572 0.680902 1.145742 11.00000 0.03204 0.02999 = 0.02518 -0.00564 -0.01146 -0.01039 AFIX 23 H46E 2 0.162116 0.688926 1.128134 11.00000 -1.20000 H46F 2 0.078698 0.727066 1.153152 11.00000 -1.20000 AFIX 0 O2C 4 0.130597 0.630340 1.194064 11.00000 0.04149 0.03673 = 0.03110 -0.00422 -0.01202 -0.00907 C47C 1 0.063012 0.644967 1.231362 11.00000 0.05004 0.04336 = 0.03450 -0.00452 -0.00643 -0.01644 AFIX 137 H47G 2 0.070739 0.608929 1.263021 11.00000 -1.50000 H47H 2 0.028474 0.643546 1.216976 11.00000 -1.50000 H47I 2 0.044302 0.692277 1.239210 11.00000 -1.50000 AFIX 0 O3C 4 0.226523 0.447580 1.105954 11.00000 0.03322 0.02857 = 0.02321 -0.00348 -0.01064 -0.00605 C48C 1 0.178338 0.444068 1.156084 11.00000 0.04181 0.04020 = 0.03692 -0.00331 -0.00938 -0.01268 AFIX 23 H48E 2 0.134997 0.489948 1.157048 11.00000 -1.20000 H48F 2 0.202444 0.436256 1.183375 11.00000 -1.20000 AFIX 0 C49C 1 0.156713 0.384340 1.166441 11.00000 0.05057 0.05401 = 0.05083 -0.00504 -0.01207 -0.01908 AFIX 23 H49E 2 0.199069 0.342276 1.154414 11.00000 -1.20000 H49F 2 0.140934 0.370796 1.204092 11.00000 -1.20000 AFIX 0 O4C 4 0.099601 0.403053 1.141336 11.00000 0.06058 0.06389 = 0.05864 -0.00563 -0.01362 -0.02446 C50C 1 0.068717 0.352169 1.155054 11.00000 0.07450 0.07307 = 0.07371 -0.00202 -0.01334 -0.03396 AFIX 137 H50G 2 0.021308 0.376345 1.146386 11.00000 -1.50000 H50H 2 0.064151 0.332666 1.192118 11.00000 -1.50000 H50I 2 0.099974 0.313361 1.135862 11.00000 -1.50000 AFIX 0 O5C 4 0.241262 0.377540 1.033136 11.00000 0.02512 0.01805 = 0.02120 -0.00076 -0.00892 -0.00341 C51C 1 0.318373 0.348614 1.028081 11.00000 0.02635 0.02173 = 0.02462 -0.00224 -0.00881 -0.00686 AFIX 23 H51E 2 0.336921 0.296941 1.042781 11.00000 -1.20000 H51F 2 0.327794 0.371451 1.048623 11.00000 -1.20000 AFIX 0 C52C 1 0.359085 0.359254 0.973046 11.00000 0.02830 0.02714 = 0.02875 -0.00210 -0.00824 -0.00984 AFIX 23 H52E 2 0.334153 0.408783 0.955227 11.00000 -1.20000 H52F 2 0.407843 0.351207 0.972905 11.00000 -1.20000 AFIX 0 O6C 4 0.363775 0.309613 0.946147 11.00000 0.03324 0.03221 = 0.02944 -0.00444 -0.00905 -0.00791 C53C 1 0.402467 0.311944 0.892875 11.00000 0.03122 0.04208 = 0.02975 -0.00691 -0.01060 -0.00119 AFIX 137 H53G 2 0.415118 0.268018 0.882134 11.00000 -1.50000 H53H 2 0.446226 0.316402 0.889660 11.00000 -1.50000 H53I 2 0.372168 0.352983 0.870880 11.00000 -1.50000 AFIX 0 same O1E > C53E O1D 4 0.602305 0.577427 0.699641 11.00000 0.03636 0.03643 = 0.03917 -0.01112 -0.01043 -0.01549 C45D 1 0.673937 0.574205 0.678695 11.00000 0.04153 0.04188 = 0.04403 -0.00810 -0.00989 -0.01920 AFIX 23 H45G 2 0.709937 0.524122 0.685086 11.00000 -1.20000 H45H 2 0.681533 0.602009 0.696292 11.00000 -1.20000 AFIX 0 C46D 1 0.683859 0.603954 0.621201 11.00000 0.04692 0.05220 = 0.05027 -0.00669 -0.01070 -0.02120 AFIX 23 H46G 2 0.680075 0.574169 0.602991 11.00000 -1.20000 H46H 2 0.646251 0.653085 0.614317 11.00000 -1.20000 AFIX 0 O2D 4 0.754297 0.603995 0.603020 11.00000 0.05087 0.05836 = 0.05419 -0.00154 -0.01044 -0.02388 C47D 1 0.760598 0.639281 0.549210 11.00000 0.05378 0.05876 = 0.05330 0.00289 -0.00759 -0.02277 AFIX 137 H47J 2 0.801570 0.651131 0.538618 11.00000 -1.50000 H47K 2 0.716706 0.683056 0.544835 11.00000 -1.50000 H47L 2 0.767767 0.607446 0.527897 11.00000 -1.50000 AFIX 0 O3D 4 0.688221 0.446209 0.655394 11.00000 0.04175 0.04520 = 0.04842 -0.00939 -0.00963 -0.01526 C48D 1 0.712946 0.375165 0.687153 11.00000 0.05656 0.05785 = 0.06017 -0.01027 -0.01399 -0.02104 AFIX 23 H48G 2 0.722521 0.339712 0.667594 11.00000 -1.20000 H48H 2 0.675373 0.373006 0.718313 11.00000 -1.20000 AFIX 0 C49D 1 0.780894 0.357693 0.702814 11.00000 0.06989 0.06911 = 0.06964 -0.01252 -0.01728 -0.02599 AFIX 23 H49G 2 0.803551 0.306491 0.718258 11.00000 -1.20000 H49H 2 0.815513 0.368625 0.672398 11.00000 -1.20000 AFIX 0 O4D 4 0.760052 0.401396 0.740305 11.00000 0.08315 0.07513 = 0.07925 -0.01253 -0.01930 -0.03032 C50D 1 0.817740 0.404561 0.752602 11.00000 0.09246 0.08071 = 0.08223 -0.01638 -0.02309 -0.02875 AFIX 137 H50J 2 0.799709 0.424766 0.783768 11.00000 -1.50000 H50K 2 0.836492 0.434646 0.723857 11.00000 -1.50000 H50L 2 0.856094 0.356414 0.758511 11.00000 -1.50000 AFIX 0 O5D 4 0.610013 0.391730 0.629543 11.00000 0.03774 0.03708 = 0.03965 -0.01093 -0.00461 -0.01467 C51D 1 0.623878 0.398994 0.573904 11.00000 0.04394 0.04212 = 0.04390 -0.01032 -0.00614 -0.01547 AFIX 23 H51G 2 0.578266 0.429956 0.561945 11.00000 -1.20000 H51H 2 0.642410 0.351529 0.565523 11.00000 -1.20000 AFIX 0 C52D 1 0.677273 0.430302 0.545338 11.00000 0.04734 0.04753 = 0.04722 -0.01045 -0.00738 -0.01785 AFIX 23 H52G 2 0.672980 0.449177 0.508810 11.00000 -1.20000 H52H 2 0.666754 0.470277 0.560711 11.00000 -1.20000 AFIX 0 O6D 4 0.750064 0.375910 0.548192 11.00000 0.04734 0.05145 = 0.05334 -0.00927 -0.00520 -0.02207 C53D 1 0.802034 0.406068 0.529931 11.00000 0.05340 0.06053 = 0.06975 -0.00887 -0.00392 -0.03527 AFIX 137 H53J 2 0.849850 0.369046 0.519442 11.00000 -1.50000 H53K 2 0.802073 0.424426 0.557664 11.00000 -1.50000 H53L 2 0.789132 0.445016 0.500404 11.00000 -1.50000 AFIX 0 same O1F > C53F O1E 4 1.135120 0.088190 0.121578 11.00000 0.03613 0.03980 = 0.04036 -0.00347 -0.00569 -0.01744 C45E 1 1.127183 0.150321 0.080342 11.00000 0.04736 0.04832 = 0.04859 -0.00447 -0.01027 -0.01850 AFIX 23 H45I 2 1.081571 0.191415 0.090001 11.00000 -1.20000 H45J 2 1.126728 0.140291 0.048349 11.00000 -1.20000 AFIX 0 C46E 1 1.189922 0.167075 0.071870 11.00000 0.05191 0.05253 = 0.05679 -0.00386 -0.00944 -0.02508 AFIX 23 H46I 2 1.234997 0.126590 0.060502 11.00000 -1.20000 H46J 2 1.185418 0.209647 0.044210 11.00000 -1.20000 AFIX 0 O2E 4 1.193128 0.180216 0.118574 11.00000 0.05614 0.05718 = 0.06283 -0.00155 -0.00993 -0.02797 C47E 1 1.256851 0.191128 0.109535 11.00000 0.05609 0.06363 = 0.06968 -0.00353 -0.01513 -0.03086 AFIX 137 H47M 2 1.261925 0.194753 0.141967 11.00000 -1.50000 H47N 2 1.252472 0.235195 0.084319 11.00000 -1.50000 H47O 2 1.299103 0.150792 0.096229 11.00000 -1.50000 AFIX 0 O3E 4 1.194527 -0.045195 0.106870 11.00000 0.03043 0.03786 = 0.04180 -0.00987 -0.00255 -0.01618 C48E 1 1.215004 -0.024594 0.051469 11.00000 0.04685 0.05187 = 0.05407 -0.01017 -0.00457 -0.01966 AFIX 23 H48I 2 1.268015 -0.046901 0.042238 11.00000 -1.20000 H48J 2 1.199417 0.027604 0.043625 11.00000 -1.20000 AFIX 0 C49E 1 1.188783 -0.041133 0.015639 11.00000 0.05601 0.06286 = 0.05900 -0.01162 -0.00710 -0.02364 AFIX 23 H49I 2 1.201100 -0.015599 -0.019594 11.00000 -1.20000 H49J 2 1.215865 -0.092793 0.015276 11.00000 -1.20000 AFIX 0 O4E 4 1.113063 -0.023589 0.026742 11.00000 0.06051 0.06872 = 0.06203 -0.01196 -0.00890 -0.02822 C50E 1 1.077613 0.034704 -0.011685 11.00000 0.06520 0.06721 = 0.06510 -0.01274 -0.01100 -0.03012 AFIX 137 H50M 2 1.026426 0.046135 -0.002766 11.00000 -1.50000 H50N 2 1.098593 0.020834 -0.045514 11.00000 -1.50000 H50O 2 1.083820 0.076606 -0.012790 11.00000 -1.50000 AFIX 0 O5E 4 1.115442 -0.129016 0.153110 11.00000 0.03202 0.03084 = 0.02998 -0.00537 -0.01132 -0.00949 C51E 1 1.140779 -0.163398 0.201191 11.00000 0.04364 0.04085 = 0.04115 -0.00630 -0.01240 -0.01423 AFIX 23 H51I 2 1.098647 -0.154216 0.230162 11.00000 -1.20000 H51J 2 1.168902 -0.140747 0.203959 11.00000 -1.20000 AFIX 0 C52E 1 1.186259 -0.242719 0.207404 11.00000 0.05418 0.05287 = 0.05261 -0.00896 -0.00993 -0.01747 AFIX 23 H52I 2 1.205784 -0.258780 0.238828 11.00000 -1.20000 H52J 2 1.154702 -0.266137 0.213349 11.00000 -1.20000 AFIX 0 O6E 4 1.245509 -0.267916 0.165078 11.00000 0.06863 0.06499 = 0.06888 -0.00990 -0.01013 -0.01742 C53E 1 1.302935 -0.245805 0.148717 11.00000 0.09214 0.07758 = 0.08893 -0.00748 -0.00873 -0.02477 AFIX 137 H53M 2 1.344634 -0.283776 0.162585 11.00000 -1.50000 H53N 2 1.287059 -0.202474 0.161494 11.00000 -1.50000 H53O 2 1.316009 -0.236189 0.110988 11.00000 -1.50000 AFIX 0 same O1G > C53G O1F 4 0.496433 0.481272 -0.020282 11.00000 0.02781 0.02260 = 0.02362 -0.00160 -0.00675 -0.00471 C45F 1 0.420024 0.505913 -0.016205 11.00000 0.02898 0.02526 = 0.02681 -0.00498 -0.00821 -0.00690 AFIX 23 H45K 2 0.413622 0.480457 -0.036531 11.00000 -1.20000 H45L 2 0.399026 0.557398 -0.031305 11.00000 -1.20000 AFIX 0 C46F 1 0.380115 0.494134 0.038800 11.00000 0.03169 0.02874 = 0.02958 -0.00592 -0.00575 -0.00895 AFIX 23 H46K 2 0.330676 0.504061 0.039094 11.00000 -1.20000 H46L 2 0.404294 0.443796 0.055550 11.00000 -1.20000 AFIX 0 O2F 4 0.377903 0.540687 0.067307 11.00000 0.03684 0.03266 = 0.03134 -0.00970 -0.00473 -0.00978 C47F 1 0.334157 0.532038 0.118669 11.00000 0.03509 0.04044 = 0.03745 -0.01213 -0.00410 -0.00910 AFIX 137 H47P 2 0.326943 0.567473 0.136794 11.00000 -1.50000 H47Q 2 0.358465 0.484065 0.137927 11.00000 -1.50000 H47R 2 0.287625 0.538756 0.115850 11.00000 -1.50000 AFIX 0 O3F 4 0.522903 0.410867 -0.099638 11.00000 0.03138 0.02628 = 0.02383 -0.00229 -0.00878 -0.00650 C48F 1 0.577649 0.408294 -0.146589 11.00000 0.04001 0.03718 = 0.03611 -0.00329 -0.00846 -0.01348 AFIX 23 H48K 2 0.561392 0.404623 -0.174323 11.00000 -1.20000 H48L 2 0.621873 0.364501 -0.140818 11.00000 -1.20000 AFIX 0 C49F 1 0.595687 0.471426 -0.164860 11.00000 0.04878 0.04899 = 0.04965 -0.00406 -0.01159 -0.01964 AFIX 23 H49K 2 0.611283 0.479235 -0.202869 11.00000 -1.20000 H49L 2 0.552128 0.514553 -0.155786 11.00000 -1.20000 AFIX 0 O4F 4 0.651770 0.461517 -0.142321 11.00000 0.05903 0.05947 = 0.06312 -0.00477 -0.01325 -0.02432 C50F 1 0.662453 0.526112 -0.156507 11.00000 0.06839 0.06759 = 0.07856 -0.00351 -0.02042 -0.02585 AFIX 137 H50P 2 0.662112 0.538229 -0.125514 11.00000 -1.50000 H50Q 2 0.623829 0.565290 -0.173047 11.00000 -1.50000 H50R 2 0.708616 0.518337 -0.180516 11.00000 -1.50000 AFIX 0 O5F 4 0.587951 0.265101 -0.086150 11.00000 0.02776 0.02440 = 0.02226 -0.00534 -0.00933 -0.00495 C51F 1 0.656190 0.211098 -0.107020 11.00000 0.03386 0.03168 = 0.02625 -0.00628 -0.01086 -0.00664 AFIX 23 H51K 2 0.679703 0.175703 -0.078709 11.00000 -1.20000 H51L 2 0.688318 0.233387 -0.129740 11.00000 -1.20000 AFIX 0 C52F 1 0.641489 0.175045 -0.137384 11.00000 0.03994 0.03476 = 0.03003 -0.00789 -0.01143 -0.00744 AFIX 23 H52K 2 0.686481 0.133711 -0.147574 11.00000 -1.20000 H52L 2 0.606420 0.156467 -0.114504 11.00000 -1.20000 AFIX 0 O6F 4 0.614201 0.220180 -0.183370 11.00000 0.04374 0.03787 = 0.03261 -0.00574 -0.01293 -0.00860 C53F 1 0.665394 0.240793 -0.224744 11.00000 0.04962 0.03986 = 0.03618 -0.00324 -0.00719 -0.01059 AFIX 137 H53P 2 0.646320 0.262658 -0.256315 11.00000 -1.50000 H53Q 2 0.710649 0.198519 -0.230637 11.00000 -1.50000 H53R 2 0.673752 0.275108 -0.215194 11.00000 -1.50000 AFIX 0 same O1H > C53H O1G 4 0.129876 0.463548 0.378737 11.00000 0.03529 0.03210 = 0.03704 -0.01103 -0.00381 -0.01278 C45G 1 0.118578 0.449291 0.434560 11.00000 0.04175 0.03839 = 0.04262 -0.00987 -0.00546 -0.01671 AFIX 23 H45M 2 0.109051 0.492414 0.445609 11.00000 -1.20000 H45N 2 0.163168 0.410475 0.445090 11.00000 -1.20000 AFIX 0 C46G 1 0.057675 0.428455 0.462217 11.00000 0.04537 0.04385 = 0.04570 -0.00801 -0.00818 -0.01752 AFIX 23 H46M 2 0.065573 0.386346 0.450659 11.00000 -1.20000 H46N 2 0.055657 0.415636 0.499804 11.00000 -1.20000 AFIX 0 O2G 4 -0.009549 0.487534 0.451376 11.00000 0.04500 0.05044 = 0.04922 -0.00611 -0.00774 -0.01913 C47G 1 -0.067125 0.465004 0.469696 11.00000 0.05052 0.06520 = 0.05714 -0.00181 -0.00930 -0.02566 AFIX 137 H47S 2 -0.112199 0.505961 0.463209 11.00000 -1.50000 H47T 2 -0.071602 0.445621 0.506773 11.00000 -1.50000 H47U 2 -0.056411 0.428234 0.451463 11.00000 -1.50000 AFIX 0 O3G 4 0.057806 0.411654 0.350234 11.00000 0.03099 0.03221 = 0.03924 -0.00582 -0.00758 -0.01154 C48G 1 0.029006 0.473407 0.310735 11.00000 0.04079 0.04178 = 0.04513 -0.00700 -0.01146 -0.01393 AFIX 23 H48M 2 0.047984 0.459318 0.276621 11.00000 -1.20000 H48N 2 0.043794 0.510251 0.309302 11.00000 -1.20000 AFIX 0 C49G 1 -0.052095 0.503248 0.323426 11.00000 0.05000 0.05246 = 0.05286 -0.00818 -0.01553 -0.01798 AFIX 23 H49M 2 -0.070287 0.512493 0.359019 11.00000 -1.20000 H49N 2 -0.072035 0.549185 0.299713 11.00000 -1.20000 AFIX 0 O4G 4 -0.076327 0.454540 0.318940 11.00000 0.05637 0.05890 = 0.06080 -0.00730 -0.01803 -0.02135 C50G 1 -0.103323 0.476508 0.272397 11.00000 0.07289 0.07213 = 0.07327 -0.01512 -0.01639 -0.02814 AFIX 137 H50S 2 -0.123456 0.444813 0.272941 11.00000 -1.50000 H50T 2 -0.064077 0.474016 0.242267 11.00000 -1.50000 H50U 2 -0.140686 0.525546 0.270517 11.00000 -1.50000 AFIX 0 O5G 4 0.135281 0.283484 0.303793 11.00000 0.02772 0.03116 = 0.03294 -0.00683 -0.00628 -0.01270 C51G 1 0.063723 0.288428 0.328842 11.00000 0.03159 0.03315 = 0.03623 -0.00537 -0.00566 -0.01695 AFIX 23 H51M 2 0.051251 0.264585 0.311149 11.00000 -1.20000 H51N 2 0.029147 0.339305 0.324726 11.00000 -1.20000 AFIX 0 C52G 1 0.055553 0.255438 0.385709 11.00000 0.03672 0.03996 = 0.04056 -0.00479 -0.00727 -0.01826 AFIX 23 H52M 2 0.100068 0.212565 0.392399 11.00000 -1.20000 H52N 2 0.045687 0.289927 0.406238 11.00000 -1.20000 AFIX 0 O6G 4 -0.003951 0.236288 0.399682 11.00000 0.04179 0.04141 = 0.04413 -0.00197 -0.00938 -0.02222 C53G 1 -0.018415 0.200595 0.452652 11.00000 0.05128 0.04902 = 0.04985 -0.00794 -0.00845 -0.02331 AFIX 137 H53S 2 -0.039263 0.168962 0.454364 11.00000 -1.50000 H53T 2 -0.052136 0.236193 0.474169 11.00000 -1.50000 H53U 2 0.026391 0.172532 0.465186 11.00000 -1.50000 AFIX 0 same O1H > C53H O1H 4 0.733717 0.035098 0.605740 11.00000 0.03731 0.03383 = 0.03099 -0.00129 -0.00749 -0.01227 C45H 1 0.713062 0.046732 0.658156 11.00000 0.04066 0.03692 = 0.03545 -0.00416 -0.01126 -0.01498 AFIX 23 H45O 2 0.736183 0.001209 0.681248 11.00000 -1.20000 H45P 2 0.660497 0.063948 0.670110 11.00000 -1.20000 AFIX 0 C46H 1 0.735320 0.100812 0.660555 11.00000 0.04486 0.04027 = 0.03973 -0.00772 -0.01079 -0.01708 AFIX 23 H46O 2 0.731909 0.098667 0.697195 11.00000 -1.20000 H46P 2 0.786327 0.086575 0.643101 11.00000 -1.20000 AFIX 0 O2H 4 0.694752 0.174140 0.637881 11.00000 0.05066 0.04194 = 0.04523 -0.00889 -0.00682 -0.02017 C47H 1 0.619283 0.203918 0.662276 11.00000 0.05590 0.05079 = 0.05280 -0.00794 -0.00910 -0.02525 AFIX 137 H47V 2 0.595909 0.253829 0.645666 11.00000 -1.50000 H47W 2 0.614371 0.201189 0.698915 11.00000 -1.50000 H47X 2 0.596655 0.176827 0.658707 11.00000 -1.50000 AFIX 0 O3H 4 0.689460 -0.079668 0.669195 11.00000 0.03001 0.02386 = 0.01539 0.00295 -0.01004 -0.01070 C48H 1 0.631910 -0.088530 0.710971 11.00000 0.03579 0.03180 = 0.02523 0.00064 -0.00718 -0.01279 AFIX 23 H48O 2 0.640384 -0.087907 0.743479 11.00000 -1.20000 H48P 2 0.635085 -0.136273 0.714024 11.00000 -1.20000 AFIX 0 C49H 1 0.556342 -0.034045 0.706325 11.00000 0.04093 0.03372 = 0.03295 -0.00550 -0.00559 -0.01264 AFIX 23 H49O 2 0.546285 -0.034274 0.674331 11.00000 -1.20000 H49P 2 0.521811 -0.046601 0.735932 11.00000 -1.20000 AFIX 0 O4H 4 0.547534 0.036730 0.705278 11.00000 0.04359 0.03360 = 0.03741 -0.00460 -0.00816 -0.01142 C50H 1 0.482630 0.093150 0.689126 11.00000 0.04370 0.03420 = 0.03415 -0.00013 -0.00931 -0.00668 AFIX 137 H50V 2 0.480513 0.139463 0.687670 11.00000 -1.50000 H50W 2 0.440877 0.088121 0.713851 11.00000 -1.50000 H50X 2 0.482605 0.090023 0.654934 11.00000 -1.50000 AFIX 0 O5H 4 0.654342 -0.148922 0.621589 11.00000 0.01446 0.01410 = 0.01326 0.00275 -0.00527 -0.00706 C51H 1 0.595574 -0.164447 0.623808 11.00000 0.01772 0.01730 = 0.01694 0.00291 -0.00393 -0.00877 AFIX 23 H51O 2 0.601260 -0.175918 0.590635 11.00000 -1.20000 H51P 2 0.549399 -0.122209 0.629838 11.00000 -1.20000 AFIX 0 C52H 1 0.595721 -0.227038 0.667114 11.00000 0.02060 0.02154 = 0.01974 0.00272 -0.00224 -0.01012 AFIX 23 H52O 2 0.564365 -0.245352 0.663390 11.00000 -1.20000 H52P 2 0.644913 -0.265783 0.664862 11.00000 -1.20000 AFIX 0 O6H 4 0.570791 -0.206705 0.716935 11.00000 0.02560 0.02512 = 0.01984 0.00315 -0.00001 -0.01170 C53H 1 0.567824 -0.265220 0.759320 11.00000 0.03100 0.02650 = 0.01957 0.00947 -0.00388 -0.02036 AFIX 137 H53V 2 0.554978 -0.250304 0.792151 11.00000 -1.50000 H53W 2 0.614763 -0.306290 0.756606 11.00000 -1.50000 H53X 2 0.531735 -0.278458 0.757733 11.00000 -1.50000 AFIX 0 C1T 1 0.451895 0.088430 0.361254 11.00000 0.07465 0.07196 = 0.07334 -0.01094 -0.01438 -0.03014 AFIX 23 H1TA 2 0.417856 0.066973 0.380316 11.00000 -1.20000 H1TB 2 0.431645 0.126253 0.332535 11.00000 -1.20000 AFIX 0 C2T 1 0.525390 0.030595 0.339872 11.00000 0.07319 0.07064 = 0.07134 -0.01325 -0.01506 -0.03148 AFIX 23 H2TA 2 0.520122 0.002601 0.320975 11.00000 -1.20000 H2TB 2 0.551786 -0.002021 0.367517 11.00000 -1.20000 AFIX 0 C3T 1 0.562043 0.079317 0.302942 11.00000 0.07150 0.06904 = 0.07062 -0.01365 -0.01257 -0.03089 AFIX 13 H3T 2 0.525717 0.115106 0.281795 11.00000 -1.20000 AFIX 0 C4T 1 0.626930 0.040440 0.262655 11.00000 0.07124 0.06962 = 0.07005 -0.01438 -0.01288 -0.03088 AFIX 23 H4TA 2 0.611856 0.017556 0.246081 11.00000 -1.20000 H4TB 2 0.664776 0.002029 0.280997 11.00000 -1.20000 AFIX 0 C5T 1 0.660006 0.087817 0.219688 11.00000 0.06933 0.06753 = 0.06896 -0.01407 -0.01288 -0.03045 AFIX 23 H5TA 2 0.708580 0.057085 0.202817 11.00000 -1.20000 H5TB 2 0.630250 0.114116 0.193245 11.00000 -1.20000 AFIX 0 C6T 1 0.664815 0.141791 0.241753 11.00000 0.06579 0.06212 = 0.06389 -0.01265 -0.01209 -0.02754 AFIX 13 H6T 2 0.708264 0.112325 0.257274 11.00000 -1.20000 AFIX 0 C7T 1 0.684663 0.199128 0.199284 11.00000 0.06166 0.06018 = 0.06059 -0.01270 -0.01183 -0.02552 AFIX 13 H7T 2 0.638363 0.232444 0.187916 11.00000 -1.20000 AFIX 0 C8T 1 0.738720 0.183983 0.147289 11.00000 0.06100 0.06210 = 0.05989 -0.01425 -0.01417 -0.02242 AFIX 23 H8TA 2 0.719099 0.173850 0.124886 11.00000 -1.20000 H8TB 2 0.784737 0.142917 0.153194 11.00000 -1.20000 AFIX 0 C9T 1 0.749049 0.253999 0.122556 11.00000 0.05658 0.06052 = 0.05683 -0.01267 -0.01251 -0.02405 AFIX 23 H9TA 2 0.800645 0.242518 0.109575 11.00000 -1.20000 H9TB 2 0.724424 0.280421 0.093241 11.00000 -1.20000 AFIX 0 C10T 1 0.716695 0.300262 0.164771 11.00000 0.05642 0.05566 = 0.05654 -0.01409 -0.01151 -0.02319 AFIX 23 H10A 2 0.671671 0.342318 0.157995 11.00000 -1.20000 H10B 2 0.750963 0.316725 0.166106 11.00000 -1.20000 AFIX 0 C11T 1 0.702197 0.249307 0.216058 11.00000 0.05851 0.05553 = 0.05579 -0.01273 -0.01232 -0.02336 C12T 1 0.641235 0.280545 0.261646 11.00000 0.05840 0.05405 = 0.05673 -0.01196 -0.00996 -0.02554 AFIX 23 H12A 2 0.655948 0.306290 0.275884 11.00000 -1.20000 H12B 2 0.598039 0.316074 0.247721 11.00000 -1.20000 AFIX 0 C13T 1 0.620015 0.226342 0.306772 11.00000 0.06304 0.05745 = 0.06035 -0.01154 -0.01055 -0.02699 AFIX 23 H13J 2 0.576419 0.252603 0.330718 11.00000 -1.20000 H13K 2 0.659080 0.197039 0.326105 11.00000 -1.20000 AFIX 0 C14T 1 0.605584 0.176618 0.286750 11.00000 0.06327 0.05935 = 0.06297 -0.01260 -0.01100 -0.02938 AFIX 13 H14T 2 0.564720 0.211219 0.269294 11.00000 -1.20000 AFIX 0 C15T 1 0.574271 0.126039 0.327459 11.00000 0.06935 0.06629 = 0.06755 -0.01277 -0.01213 -0.03152 C16T 1 0.504727 0.165604 0.361779 11.00000 0.07249 0.06858 = 0.07174 -0.01241 -0.01111 -0.03098 AFIX 23 H16L 2 0.472715 0.205605 0.339693 11.00000 -1.20000 H16M 2 0.514808 0.186430 0.383407 11.00000 -1.20000 AFIX 0 C17T 1 0.463835 0.120571 0.397894 11.00000 0.07380 0.07083 = 0.07299 -0.01214 -0.01127 -0.02977 AFIX 23 H17A 2 0.492643 0.082327 0.422648 11.00000 -1.20000 H17B 2 0.417443 0.151009 0.417395 11.00000 -1.20000 AFIX 0 C18T 1 0.627639 0.067174 0.362160 11.00000 0.07525 0.07883 = 0.07356 -0.00363 -0.01263 -0.03080 AFIX 137 H18A 2 0.610616 0.077295 0.397077 11.00000 -1.50000 H18B 2 0.675153 0.066773 0.347732 11.00000 -1.50000 H18C 2 0.630596 0.020563 0.363418 11.00000 -1.50000 AFIX 0 C19T 1 0.772215 0.205025 0.237620 11.00000 0.05397 0.06001 = 0.05318 -0.00864 -0.02078 -0.02112 AFIX 137 H19A 2 0.782024 0.236376 0.249500 11.00000 -1.50000 H19B 2 0.812303 0.183405 0.210387 11.00000 -1.50000 H19C 2 0.766329 0.167461 0.266524 11.00000 -1.50000 AFIX 0 C1S 1 0.002271 0.579052 0.891856 11.00000 0.03259 0.03381 = 0.03464 -0.00448 -0.00556 -0.01606 AFIX 23 H1SA 2 0.041969 0.569039 0.907155 11.00000 -1.20000 H1SB 2 -0.031921 0.562728 0.919017 11.00000 -1.20000 AFIX 0 C2S 1 -0.036344 0.660699 0.871483 11.00000 0.03317 0.03413 = 0.03766 -0.00577 -0.00656 -0.01673 AFIX 23 H2SA 2 -0.055970 0.686900 0.900111 11.00000 -1.20000 H2SB 2 -0.076451 0.671129 0.856465 11.00000 -1.20000 AFIX 0 C3S 1 0.019592 0.684417 0.829542 11.00000 0.03606 0.03780 = 0.03989 -0.00420 -0.00770 -0.01658 AFIX 13 H3S 2 0.058831 0.670736 0.847205 11.00000 -1.20000 AFIX 0 C4S 1 -0.010847 0.767753 0.811892 11.00000 0.04175 0.04039 = 0.04177 -0.00662 -0.00875 -0.01428 AFIX 23 H4SA 2 -0.047680 0.785081 0.791527 11.00000 -1.20000 H4SB 2 -0.033185 0.790876 0.842346 11.00000 -1.20000 AFIX 0 C5S 1 0.052821 0.786207 0.778396 11.00000 0.04073 0.03935 = 0.04055 -0.00698 -0.00926 -0.01495 AFIX 23 H5SA 2 0.033441 0.838031 0.764201 11.00000 -1.20000 H5SB 2 0.084650 0.775856 0.801086 11.00000 -1.20000 AFIX 0 C6S 1 0.098675 0.745776 0.732929 11.00000 0.03828 0.03862 = 0.04055 -0.00692 -0.00647 -0.01724 AFIX 13 H6S 2 0.070349 0.765411 0.705436 11.00000 -1.20000 AFIX 0 C7S 1 0.168963 0.756367 0.709872 11.00000 0.03999 0.03890 = 0.04115 -0.00616 -0.00847 -0.01863 AFIX 13 H7S 2 0.198790 0.730336 0.736745 11.00000 -1.20000 AFIX 0 C8S 1 0.166749 0.832540 0.692177 11.00000 0.04131 0.03968 = 0.04183 -0.00687 -0.00847 -0.01859 AFIX 23 H8SA 2 0.156636 0.854226 0.721667 11.00000 -1.20000 H8SB 2 0.131900 0.864948 0.669742 11.00000 -1.20000 AFIX 0 C9S 1 0.246143 0.810680 0.661643 11.00000 0.04145 0.04191 = 0.04133 -0.00773 -0.01148 -0.01994 AFIX 23 H9SA 2 0.248062 0.849501 0.631889 11.00000 -1.20000 H9SB 2 0.275622 0.805605 0.684310 11.00000 -1.20000 AFIX 0 C10S 1 0.279572 0.739966 0.641546 11.00000 0.04215 0.04342 = 0.04459 -0.00541 -0.01061 -0.01858 AFIX 23 H10C 2 0.320984 0.702891 0.656939 11.00000 -1.20000 H10D 2 0.294246 0.747446 0.603487 11.00000 -1.20000 AFIX 0 C11S 1 0.213734 0.721414 0.661538 11.00000 0.04269 0.04113 = 0.04421 -0.00738 -0.00963 -0.01785 C12S 1 0.231710 0.640443 0.676661 11.00000 0.04471 0.04037 = 0.04210 -0.00769 -0.00755 -0.01672 AFIX 23 H12C 2 0.266323 0.616843 0.699703 11.00000 -1.20000 H12D 2 0.255560 0.619755 0.645058 11.00000 -1.20000 AFIX 0 C13S 1 0.165934 0.622879 0.704061 11.00000 0.04176 0.03933 = 0.04075 -0.00741 -0.00658 -0.01588 AFIX 23 H13L 2 0.182580 0.570966 0.717429 11.00000 -1.20000 H13M 2 0.135853 0.636891 0.679097 11.00000 -1.20000 AFIX 0 C14S 1 0.120950 0.664020 0.749431 11.00000 0.03882 0.03898 = 0.04074 -0.00721 -0.00753 -0.01562 AFIX 13 H14S 2 0.154252 0.646436 0.773221 11.00000 -1.20000 AFIX 0 C15S 1 0.056844 0.646006 0.782545 11.00000 0.03729 0.04144 = 0.03903 -0.00593 -0.00725 -0.01550 C16S 1 0.084532 0.566726 0.804618 11.00000 0.03635 0.04042 = 0.03842 -0.00617 -0.00558 -0.01678 AFIX 23 H16N 2 0.126185 0.552735 0.819229 11.00000 -1.20000 H16O 2 0.102579 0.541555 0.775587 11.00000 -1.20000 AFIX 0 C17S 1 0.032338 0.538109 0.846807 11.00000 0.03465 0.03536 = 0.03486 -0.00623 -0.00540 -0.01387 AFIX 23 H17C 2 -0.007327 0.546044 0.832382 11.00000 -1.20000 H17D 2 0.058124 0.486333 0.859360 11.00000 -1.20000 AFIX 0 C18S 1 0.004509 0.664204 0.747825 11.00000 0.04557 0.04547 = 0.04037 -0.00808 -0.00465 -0.01259 AFIX 137 H18D 2 0.031983 0.644923 0.716271 11.00000 -1.50000 H18E 2 -0.021987 0.716040 0.738853 11.00000 -1.50000 H18F 2 -0.029276 0.643056 0.766585 11.00000 -1.50000 AFIX 0 C19S 1 0.174643 0.752965 0.615460 11.00000 0.04672 0.04411 = 0.04557 -0.00426 -0.01446 -0.01344 AFIX 137 H19D 2 0.207380 0.731034 0.585803 11.00000 -1.50000 H19E 2 0.159548 0.804595 0.606143 11.00000 -1.50000 H19F 2 0.132509 0.743033 0.625564 11.00000 -1.50000 AFIX 0 N1N 3 -0.589326 0.668989 0.382127 11.00000 0.08661 0.08488 = 0.08427 -0.02050 -0.02274 -0.03302 O1N 4 -0.530812 0.658353 0.388798 11.00000 0.10127 0.09693 = 0.10375 -0.01278 -0.03061 -0.04110 O2N 4 -0.645861 0.699757 0.412387 11.00000 0.09842 0.10271 = 0.08389 -0.02494 -0.02740 -0.02319 O3N 4 -0.590265 0.639505 0.350959 11.00000 0.08118 0.07839 = 0.07851 -0.02883 -0.02642 -0.02278 N1O 3 0.141404 1.147463 0.887532 11.00000 0.08693 0.07314 = 0.07309 -0.01558 -0.01085 -0.03153 O1O 4 0.147401 1.161815 0.925132 11.00000 0.11319 0.06652 = 0.07316 -0.01679 -0.01730 -0.04653 O2O 4 0.088112 1.187442 0.867414 11.00000 0.09028 0.09905 = 0.07728 0.00013 -0.00908 -0.01847 O3O 4 0.191870 1.097276 0.867300 11.00000 0.08469 0.06025 = 0.06717 -0.03031 0.00314 -0.03124 N1P 3 -0.162654 1.219456 0.842111 11.00000 0.11386 0.11026 = 0.11491 -0.02000 -0.02407 -0.04711 O1P 4 -0.146741 1.213458 0.882920 11.00000 0.12175 0.09841 = 0.10392 -0.01040 -0.01925 -0.04016 O2P 4 -0.113956 1.194120 0.805500 11.00000 0.12500 0.11582 = 0.12032 -0.01606 -0.01981 -0.04762 O3P 4 -0.222713 1.266127 0.832965 11.00000 0.11042 0.12379 = 0.12659 -0.02202 -0.02592 -0.05001 N1Q 3 -0.114052 0.639457 0.177923 11.00000 0.06524 0.06036 = 0.05938 -0.00663 -0.01643 -0.02843 O1Q 4 -0.067457 0.625417 0.201358 11.00000 0.07818 0.07634 = 0.07301 -0.00298 -0.01640 -0.03773 O2Q 4 -0.101487 0.651857 0.130083 11.00000 0.08443 0.05676 = 0.04980 0.00024 -0.01650 -0.01428 O3Q 4 -0.174559 0.643214 0.202932 11.00000 0.06521 0.05535 = 0.06274 -0.00894 -0.01928 -0.02291 N1R 3 -0.271089 0.584443 0.419526 11.00000 0.09021 0.09481 = 0.09462 -0.01184 -0.01681 -0.03959 O1R 4 -0.210755 0.554499 0.392194 11.00000 0.09440 0.10715 = 0.10199 0.00008 -0.00645 -0.03950 O2R 4 -0.320980 0.631665 0.397491 11.00000 0.09597 0.10768 = 0.09813 -0.01139 -0.02364 -0.04028 O3R 4 -0.275235 0.584697 0.465249 11.00000 0.09022 0.09124 = 0.10141 -0.01142 -0.01821 -0.04597 N1M 3 0.320813 0.188192 0.634197 11.00000 0.06341 0.05576 = 0.05887 -0.01425 -0.01488 -0.02323 O1M 4 0.353925 0.163452 0.594143 11.00000 0.08556 0.07556 = 0.07042 -0.01960 -0.00416 -0.03550 O2M 4 0.343950 0.218126 0.650542 11.00000 0.05871 0.04867 = 0.05951 -0.01754 -0.02579 -0.01120 O3M 4 0.263990 0.182294 0.658820 11.00000 0.07063 0.07029 = 0.07608 -0.01784 -0.00984 -0.03844 O2W 4 0.786470 0.235115 0.625723 11.00000 0.04552 O3W 4 0.110133 1.144622 0.769774 11.00000 0.03448 O4W 4 -0.381597 0.601488 0.323487 11.00000 0.08132 O6W 4 -0.017758 0.508766 0.096683 11.00000 0.03555 O7W 4 0.381584 -0.018242 0.077699 11.00000 0.08644 O8W 4 1.337684 -0.173115 0.181447 11.00000 0.23849 O9W 4 1.275158 -0.030924 0.166227 11.00000 0.09973 O10W 4 0.106850 1.258044 0.688106 11.00000 0.07954 O11W 4 0.356553 0.886734 0.940386 11.00000 0.08766 O15W 4 -0.528608 0.864262 0.850070 11.00000 0.07408 O16W 4 -0.383404 0.683743 1.134243 11.00000 0.23791 O17W 4 -0.663109 1.068289 0.982748 11.00000 0.15396 O18W 4 -0.614337 0.787923 1.022479 11.00000 0.08763 O19W 4 -0.420099 0.634875 0.528768 11.00000 0.07049 O20W 4 -0.588728 1.030178 0.828873 11.00000 0.06308 O21W 4 0.442867 0.635136 0.046053 11.00000 0.03750 HKLF 4 REM MY666_P1_0ma_b.res in P1 REM R1 = 0.1043 for 24143 Fo > 4sig(Fo) and 0.1716 for all 39375 data REM 4808 parameters refined using 9856 restraints END WGHT 0.1545 62.5149 REM Highest difference peak 3.258, deepest hole -1.541, 1-sigma level 0.149 Q1 1 0.9482 0.1898 -0.0718 11.00000 0.05 3.26 Q2 1 -0.6878 1.0307 0.9231 11.00000 0.05 3.26 Q3 1 -0.2041 0.6662 1.0780 11.00000 0.05 3.20 Q4 1 1.4304 -0.1704 0.0853 11.00000 0.05 3.18 Q5 1 0.6173 -0.2825 0.2346 11.00000 0.05 1.47 Q6 1 0.4496 -0.2196 0.2612 11.00000 0.05 1.26 Q7 1 0.0011 0.2822 0.6409 11.00000 0.05 1.20 Q8 1 -0.2596 0.5788 0.3678 11.00000 0.05 1.16 Q9 1 -0.3272 0.7007 1.1466 11.00000 0.05 1.15 Q10 1 0.1410 1.1426 0.7680 11.00000 0.05 1.14 Q11 1 0.3000 0.2322 0.9725 11.00000 0.05 1.12 Q12 1 -0.2315 0.3463 0.9229 11.00000 0.05 1.11 Q13 1 -0.4422 0.7101 1.0897 11.00000 0.05 1.10 Q14 1 0.2928 0.0804 0.7453 11.00000 0.05 1.10 Q15 1 0.5998 0.5130 0.2855 11.00000 0.05 1.09 Q16 1 0.1523 0.9698 0.7716 11.00000 0.05 1.08 Q17 1 0.5897 -0.1105 0.2362 11.00000 0.05 1.07 Q18 1 0.1469 0.3410 0.7201 11.00000 0.05 1.07 Q19 1 0.0706 0.7956 0.3793 11.00000 0.05 1.05 Q20 1 0.1909 1.1468 0.9192 11.00000 0.05 1.04 ; _shelx_res_checksum 49937 _shelx_hkl_file ; 0 1 0 -1.40 1.23 0 -1 0 0.67 1.36 0 2 0 249.63 15.80 0 2 0 209.17 15.70 0 -2 0 227.95 16.32 0 3 0 38.56 3.94 0 3 0 37.73 3.87 0 -3 0 34.31 7.25 0 -4 0 4.13 6.45 0 -5 0 176.11 16.84 0 -6 0 33.13 2.29 0 -7 0 3.45 0.78 0 -7 0 3.52 0.65 0 -8 0 4.44 1.01 0 -8 0 4.54 0.84 0 -9 0 51.30 3.71 0 -9 0 50.82 3.79 0 10 0 4.46 0.93 0 10 0 2.50 0.94 0 -10 0 4.73 1.38 0 -10 0 4.68 1.17 0 11 0 93.90 6.15 0 11 0 89.32 6.16 0 11 0 76.83 6.27 0 -11 0 99.44 6.64 0 12 0 0.44 0.93 0 12 0 2.47 0.88 0 12 0 1.83 1.20 0 13 0 50.81 3.52 0 13 0 42.25 3.72 0 13 0 44.70 3.48 0 14 0 1.82 1.03 0 14 0 1.84 0.97 0 14 0 1.82 1.37 0 15 0 6.63 1.21 0 15 0 8.76 1.59 0 15 0 8.93 1.25 0 16 0 28.59 2.47 0 16 0 19.71 2.57 0 16 0 25.35 2.42 0 17 0 1.03 1.11 0 17 0 1.38 1.12 0 18 0 14.01 2.11 0 19 0 3.32 1.18 0 19 0 2.39 1.09 -1 19 0 2.61 1.10 -1 19 0 3.63 1.15 -1 18 0 1.37 1.16 -1 18 0 1.92 1.15 -1 17 0 2.69 1.18 -1 17 0 3.94 1.21 -1 16 0 19.81 2.17 -1 16 0 20.65 2.23 -1 15 0 15.06 2.24 -1 15 0 16.19 2.01 -1 15 0 14.73 2.02 -1 14 0 2.07 0.98 -1 14 0 -0.17 1.30 -1 14 0 1.46 1.01 -1 13 0 0.47 1.31 -1 13 0 2.10 0.94 -1 13 0 1.11 0.92 -1 12 0 4.65 0.92 -1 12 0 3.84 1.35 -1 12 0 3.62 0.99 -1 11 0 1.73 2.05 -1 11 0 2.93 0.93 -1 11 0 4.97 0.93 1 -10 0 1.63 1.76 -1 10 0 1.18 0.99 -1 10 0 0.73 0.97 -1 10 0 0.34 1.40 1 -9 0 1.57 1.37 -1 9 0 1.32 0.91 1 -8 0 14.04 1.93 1 -8 0 14.75 2.01 1 -7 0 25.16 2.21 1 -7 0 24.91 2.30 1 -6 0 5.22 1.01 1 -6 0 4.40 0.88 1 -5 0 6.73 1.28 1 -5 0 7.85 1.18 1 -4 0 4.75 0.80 1 -4 0 3.75 0.73 1 -3 0 276.19 17.86 1 -3 0 264.63 17.86 1 -2 0 0.82 0.53 1 -2 0 0.88 0.45 -1 2 0 0.52 0.20 1 -1 0 121.46 8.04 -1 1 0 121.23 8.03 1 0 0 0.29 0.25 1 1 0 0.99 2.05 -1 -1 0 1.68 1.86 -1 -4 0 -0.25 2.61 -1 -5 0 117.14 10.36 -1 -6 0 11.89 5.82 -1 -7 0 13.69 7.47 -1 -8 0 62.29 13.16 -1 -9 0 -6.34 10.14 -1 -10 0 23.90 2.08 -1 -10 0 25.06 2.17 1 11 0 8.71 1.28 1 11 0 8.63 1.06 -1 -11 0 8.30 1.17 -1 -11 0 7.23 1.45 1 12 0 -0.16 0.90 1 12 0 1.52 0.85 1 12 0 -0.63 1.28 -1 -12 0 0.38 1.65 1 13 0 0.82 0.97 1 13 0 0.08 0.88 1 13 0 -1.40 1.27 1 14 0 21.91 2.19 1 14 0 25.20 2.09 1 14 0 17.86 2.12 1 15 0 11.93 1.44 1 15 0 12.30 1.80 1 15 0 15.37 2.27 1 16 0 28.72 2.49 1 16 0 22.09 2.77 1 16 0 29.72 2.52 1 17 0 15.63 2.02 1 17 0 20.24 2.06 1 18 0 7.41 1.24 1 18 0 9.59 1.43 1 19 0 5.16 1.21 1 19 0 5.66 1.28 1 20 0 0.64 1.15 1 20 0 -1.91 1.05 -2 19 0 0.98 1.11 -2 19 0 0.44 1.08 -2 18 0 17.04 1.95 -2 18 0 14.31 2.06 -2 17 0 0.25 1.23 -2 17 0 0.12 1.69 -2 16 0 5.42 1.22 -2 16 0 5.49 1.24 -2 15 0 3.78 1.13 -2 15 0 4.90 1.19 -2 14 0 2.46 1.09 -2 14 0 0.92 1.03 -2 14 0 3.12 1.38 -2 13 0 23.80 2.10 -2 13 0 17.91 2.49 -2 13 0 19.87 2.10 -2 12 0 12.25 1.65 -2 12 0 15.12 1.64 -2 12 0 11.31 1.78 -2 11 0 27.40 2.20 -2 11 0 23.60 2.20 -2 11 0 22.89 2.52 -2 10 0 1.37 0.83 -2 10 0 1.93 1.18 -2 10 0 1.79 0.87 2 -9 0 33.88 3.56 -2 9 0 33.04 2.50 -2 9 0 28.62 2.52 2 -8 0 2.73 1.53 2 -7 0 21.74 2.45 2 -6 0 32.58 2.79 2 -5 0 5.29 1.11 2 -4 0 7.12 1.11 2 -3 0 17.93 1.88 -2 3 0 20.83 1.46 -2 3 0 18.45 1.44 -2 3 0 20.74 1.46 2 -2 0 39.83 2.89 -2 2 0 38.34 2.79 -2 2 0 37.71 2.73 2 -1 0 40.45 2.97 -2 1 0 41.73 2.92 2 0 0 481.76 31.15 -2 0 0 462.88 31.14 2 1 0 0.70 0.54 -2 -1 0 0.21 0.48 2 2 0 144.43 12.07 -2 -2 0 138.27 12.62 -2 -3 0 26.25 5.94 -2 -4 0 41.43 5.64 -2 -5 0 164.75 11.70 2 11 0 50.10 3.53 2 11 0 45.24 3.54 2 12 0 4.26 1.02 2 12 0 2.96 0.90 2 12 0 3.45 1.31 2 12 0 1.71 1.56 -2 -12 0 4.58 1.20 2 13 0 64.25 4.15 2 13 0 62.29 4.19 2 13 0 50.45 4.30 -2 -13 0 53.08 4.62 2 14 0 31.06 3.04 2 14 0 29.96 3.56 2 14 0 37.82 2.76 2 14 0 33.20 2.80 2 15 0 3.67 1.54 2 15 0 5.60 1.10 2 15 0 5.37 1.12 2 16 0 4.97 1.11 2 16 0 3.06 1.52 2 16 0 5.16 1.21 2 17 0 1.23 1.02 2 17 0 0.92 1.07 2 18 0 6.69 1.19 2 18 0 5.37 1.27 2 19 0 3.68 1.19 2 19 0 2.19 1.15 2 20 0 1.92 1.18 2 20 0 -0.82 1.05 -3 18 0 2.90 1.11 -3 18 0 0.71 1.20 -3 17 0 1.71 1.14 -3 17 0 -0.44 1.16 -3 16 0 8.94 1.43 -3 16 0 13.30 1.89 -3 15 0 7.57 1.28 -3 15 0 7.63 1.32 -3 14 0 27.26 2.56 -3 14 0 29.24 2.56 -3 13 0 23.97 2.77 -3 13 0 32.72 2.60 -3 13 0 30.56 2.58 -3 12 0 3.11 1.01 -3 12 0 3.27 0.99 -3 12 0 3.23 1.45 -3 11 0 2.36 1.20 -3 11 0 1.60 1.19 -3 11 0 1.62 1.67 -3 10 0 16.73 2.09 -3 10 0 16.40 1.79 -3 10 0 16.70 1.79 -3 9 0 9.78 1.33 -3 9 0 10.18 1.44 -3 9 0 7.05 1.02 3 -8 0 63.76 5.16 -3 8 0 59.13 4.24 -3 8 0 59.28 4.28 3 -7 0 0.60 1.58 3 -6 0 7.95 1.58 3 -5 0 26.83 2.60 3 -4 0 105.12 7.27 3 -3 0 425.85 27.19 -3 3 0 388.49 27.10 -3 3 0 416.89 27.10 3 -2 0 5.44 1.16 -3 2 0 5.01 0.89 3 -1 0 4.52 1.14 -3 1 0 3.94 1.04 3 0 0 3.94 0.96 -3 0 0 5.02 0.97 3 1 0 4.61 0.91 -3 -1 0 3.86 0.87 3 2 0 44.90 3.21 -3 -2 0 46.62 3.28 -3 -3 0 286.36 18.92 3 4 0 29.20 5.84 -3 -4 0 27.06 8.20 -3 -5 0 211.94 17.37 -3 -6 0 22.03 5.30 -3 -7 0 33.48 4.94 3 12 0 6.06 1.69 3 12 0 7.61 1.47 3 12 0 8.02 1.19 3 12 0 6.24 1.76 3 13 0 3.43 1.05 3 13 0 -2.24 1.53 3 13 0 1.76 0.91 3 14 0 19.85 1.81 3 14 0 15.78 2.04 3 14 0 14.23 1.56 3 14 0 12.53 1.81 3 15 0 0.24 0.94 3 15 0 0.88 2.30 3 15 0 0.51 1.03 3 16 0 8.63 1.28 3 16 0 7.03 1.15 3 16 0 0.84 2.41 3 17 0 3.88 1.08 3 17 0 5.32 1.18 3 18 0 7.78 1.24 3 18 0 6.93 1.30 3 19 0 3.09 1.23 3 19 0 1.84 1.44 3 20 0 -1.43 1.11 3 20 0 -0.52 1.06 3 21 0 6.64 1.25 3 21 0 0.27 1.09 -4 17 0 4.24 1.22 -4 17 0 3.51 1.20 -4 16 0 6.75 1.84 -4 15 0 2.20 1.20 -4 15 0 3.27 1.17 -4 14 0 4.66 1.21 -4 14 0 5.57 1.21 -4 13 0 52.64 3.73 -4 13 0 45.44 3.72 -4 12 0 5.77 1.11 -4 12 0 5.94 1.14 -4 11 0 23.58 3.19 -4 11 0 24.34 2.23 -4 11 0 24.78 2.26 -4 10 0 17.11 1.72 -4 10 0 12.25 1.99 -4 10 0 14.00 1.76 -4 9 0 1.20 1.05 -4 9 0 0.06 0.79 -4 9 0 0.16 0.89 -4 8 0 11.61 1.45 -4 8 0 14.50 1.74 -4 8 0 13.89 1.71 4 -7 0 63.33 5.33 -4 7 0 59.40 4.26 -4 7 0 58.75 4.24 4 -6 0 10.82 3.18 4 -5 0 150.32 10.42 4 -4 0 2.89 1.43 -4 4 0 3.30 0.90 4 -3 0 18.58 2.42 -4 3 0 19.76 1.94 4 -2 0 124.38 8.59 4 -1 0 36.39 3.18 -4 1 0 36.34 2.96 4 0 0 170.09 11.29 -4 0 0 165.00 11.26 4 1 0 5.48 1.26 -4 -1 0 5.09 1.16 4 2 0 14.96 1.78 -4 -2 0 15.46 1.88 -4 -3 0 88.19 6.10 -4 -4 0 10.89 1.56 4 5 0 18.56 5.38 -4 -5 0 18.39 10.02 -4 -6 0 287.77 24.21 -4 -7 0 17.57 7.39 -4 -8 0 123.08 12.36 4 12 0 -0.59 1.08 4 12 0 0.30 0.94 4 12 0 0.28 1.41 4 13 0 40.24 3.32 4 13 0 33.90 3.30 4 13 0 34.21 3.03 4 13 0 39.94 2.91 4 13 0 36.58 3.12 4 14 0 2.28 0.97 4 14 0 2.31 1.07 4 14 0 1.07 1.36 4 14 0 -0.84 1.49 4 15 0 11.46 1.68 4 15 0 12.06 1.69 4 15 0 15.28 1.88 4 16 0 8.41 1.33 4 16 0 5.73 1.68 4 17 0 -1.00 2.51 4 17 0 4.24 1.15 4 17 0 3.19 1.05 4 18 0 9.97 1.40 4 18 0 8.55 1.32 4 19 0 5.30 1.48 4 19 0 3.99 1.25 4 20 0 3.89 1.27 4 20 0 0.97 1.10 4 21 0 -1.46 1.26 4 21 0 -2.04 1.09 -5 17 0 3.18 1.22 -5 17 0 4.28 1.16 -5 16 0 1.80 1.20 -5 16 0 1.78 1.16 -5 15 0 35.10 3.09 -5 15 0 39.42 3.14 -5 14 0 14.00 1.92 -5 14 0 9.61 1.43 -5 13 0 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-0.25 1.54 5 17 0 0.66 1.05 5 18 0 6.11 1.36 5 18 0 9.23 1.24 5 19 0 0.79 1.14 5 19 0 2.39 1.30 5 20 0 -2.27 1.32 5 20 0 -0.97 1.15 5 21 0 -1.96 2.09 5 21 0 3.24 1.19 -6 16 0 22.95 2.21 -6 16 0 22.32 2.27 -6 15 0 2.02 1.16 -6 15 0 2.47 1.20 -6 14 0 4.17 1.27 -6 14 0 2.25 1.15 -6 13 0 14.19 1.97 -6 13 0 14.33 2.01 -6 12 0 9.07 1.31 -6 12 0 7.13 1.27 -6 11 0 33.41 2.84 -6 11 0 34.01 2.87 -6 10 0 5.96 1.06 -6 10 0 6.02 1.09 -6 9 0 4.38 0.91 -6 9 0 4.45 0.99 -6 8 0 -0.40 0.83 -6 8 0 0.47 0.78 -6 7 0 47.48 3.51 -6 7 0 48.95 3.52 -6 6 0 18.31 2.00 -6 6 0 19.26 1.79 -6 5 0 59.80 4.22 6 -4 0 6.01 2.62 -6 4 0 2.17 1.59 6 -3 0 1.74 2.22 -6 3 0 2.74 2.53 6 -2 0 18.05 2.51 -6 2 0 14.29 2.19 6 -1 0 -1.55 1.84 -6 1 0 0.20 1.14 6 0 0 81.58 6.45 -6 0 0 88.57 6.12 -6 -1 0 4.64 1.46 -6 -2 0 94.32 6.66 -6 -3 0 37.98 3.32 -6 -4 0 29.98 2.81 -6 -5 0 47.42 3.75 6 6 0 21.84 11.04 -6 -6 0 12.60 15.22 -6 -7 0 -1.44 1.25 -6 -8 0 56.60 4.17 -6 -9 0 33.21 2.74 -6 -10 0 11.70 1.56 6 11 0 47.19 3.68 6 11 0 45.12 3.61 6 12 0 2.51 1.23 6 12 0 -0.12 1.43 6 12 0 0.16 1.01 6 13 0 20.65 2.41 6 13 0 31.14 2.68 6 13 0 29.29 2.65 6 13 0 23.21 2.67 6 14 0 0.92 1.01 6 14 0 -0.57 1.33 6 14 0 0.17 1.31 6 14 0 2.42 1.32 6 15 0 -1.03 1.28 6 15 0 0.52 1.73 6 15 0 -0.59 1.42 6 16 0 -0.96 1.30 6 16 0 -0.70 1.40 6 16 0 2.48 1.51 6 16 0 4.30 1.11 6 17 0 0.86 1.47 6 17 0 2.45 1.10 6 17 0 2.70 1.52 6 17 0 -1.21 1.32 6 18 0 3.47 1.51 6 18 0 -0.77 1.30 6 18 0 0.05 1.09 6 19 0 -1.56 1.99 6 19 0 0.60 1.13 6 20 0 -1.31 1.18 -7 15 0 5.84 1.29 -7 15 0 4.96 1.25 -7 13 0 16.43 2.08 -7 13 0 17.66 2.23 -7 12 0 2.05 1.09 -7 12 0 1.77 1.14 -7 11 0 5.33 1.19 -7 11 0 4.88 1.13 -7 10 0 17.19 2.02 -7 10 0 16.79 1.91 -7 9 0 3.50 1.02 -7 9 0 2.67 0.92 -7 8 0 51.96 3.78 -7 7 0 0.23 0.84 -7 7 0 0.02 0.78 -7 6 0 8.43 1.01 -7 6 0 8.66 1.08 -7 5 0 7.90 1.09 -7 5 0 4.98 1.01 -7 4 0 44.81 3.26 7 -3 0 51.94 34.53 -7 3 0 9.04 23.77 -7 2 0 81.38 5.93 -7 1 0 7.69 1.61 -7 0 0 13.94 2.32 -7 -1 0 1.80 1.44 -7 -2 0 2.65 1.52 -7 -3 0 5.49 1.50 -7 -4 0 46.85 3.87 -7 -5 0 135.49 9.32 -7 -6 0 31.15 3.02 -7 -7 0 15.62 2.42 -7 -8 0 152.59 10.40 -7 -9 0 35.46 3.24 7 10 0 24.29 3.08 -7 -10 0 22.55 2.65 7 11 0 17.23 2.24 7 11 0 18.17 2.24 -7 -11 0 21.77 2.41 7 12 0 2.25 1.26 7 12 0 1.09 1.12 7 12 0 0.44 1.15 -7 -12 0 1.82 1.40 7 13 0 5.20 1.34 7 13 0 3.12 1.39 7 13 0 5.61 1.35 -7 -13 0 7.21 1.58 7 14 0 13.77 1.66 7 14 0 10.68 1.63 7 14 0 7.58 1.36 7 14 0 12.90 1.60 7 15 0 2.30 1.34 7 15 0 0.59 1.39 7 15 0 -0.28 1.13 -7 -15 0 6.77 1.72 -7 -15 0 6.64 1.70 7 16 0 12.32 1.75 7 16 0 8.69 1.38 7 16 0 10.87 1.54 7 17 0 2.62 1.36 7 17 0 2.08 1.53 7 17 0 3.58 1.18 7 18 0 1.92 1.16 7 18 0 3.23 1.42 7 18 0 1.14 1.45 7 19 0 1.70 1.18 7 19 0 1.19 1.56 7 20 0 -0.41 1.13 -8 15 0 0.20 1.04 -8 15 0 1.55 1.14 -8 14 0 0.92 1.23 -8 14 0 1.11 1.10 -8 13 0 4.48 1.16 -8 13 0 6.53 1.34 -8 12 0 2.14 1.08 -8 12 0 3.25 1.24 -8 11 0 0.88 1.13 -8 11 0 1.18 1.03 -8 10 0 5.11 1.15 -8 10 0 4.95 1.06 -8 9 0 2.11 0.91 -8 9 0 2.52 1.05 -8 8 0 3.91 0.94 -8 8 0 4.53 1.06 -8 7 0 29.80 2.54 -8 7 0 33.12 2.55 -8 6 0 2.62 0.94 -8 6 0 3.77 0.84 -8 5 0 15.79 1.66 -8 5 0 11.71 1.50 -8 4 0 0.96 0.98 -8 4 0 -0.42 0.89 -8 3 0 23.91 1.98 -8 3 0 22.37 3.57 -8 2 0 3.81 1.55 -8 1 0 3.89 1.60 -8 0 0 30.97 3.18 -8 -1 0 15.35 2.20 -8 -2 0 -0.07 1.59 -8 -3 0 3.80 1.68 -8 -4 0 6.69 1.76 -8 -5 0 4.19 1.66 -8 -6 0 57.43 4.64 -8 -7 0 19.18 2.75 -8 -8 0 45.84 3.94 -8 -9 0 -0.23 1.57 8 10 0 25.42 2.54 8 10 0 19.12 2.42 -8 -10 0 29.24 2.87 8 11 0 7.92 2.05 8 11 0 4.10 1.84 -8 -11 0 7.11 1.72 8 12 0 4.72 1.22 8 12 0 2.10 1.37 8 12 0 3.22 1.20 8 12 0 3.33 1.32 -8 -12 0 3.08 1.77 8 13 0 21.29 2.44 8 13 0 19.63 2.37 8 13 0 23.77 2.44 -8 -13 0 17.61 2.91 8 14 0 0.86 1.43 8 14 0 1.61 1.29 8 14 0 1.58 1.20 8 14 0 3.86 1.38 -8 -14 0 6.43 1.98 8 15 0 1.36 1.43 8 15 0 0.66 1.29 8 15 0 -3.77 1.98 8 15 0 -1.07 1.18 8 16 0 2.03 1.48 8 16 0 1.84 1.28 8 16 0 0.71 1.23 -8 -16 0 3.89 2.43 8 17 0 0.92 1.30 8 17 0 0.95 1.21 8 17 0 0.46 1.44 8 18 0 1.68 1.45 8 18 0 0.10 1.29 8 18 0 1.24 1.18 8 19 0 10.57 1.64 8 19 0 6.81 1.70 8 20 0 -3.73 1.64 -9 14 0 2.65 1.12 -9 14 0 0.10 1.03 -9 13 0 15.01 1.94 -9 13 0 16.82 1.99 -9 12 0 2.57 1.10 -9 12 0 1.67 1.24 -9 11 0 3.32 1.24 -9 11 0 3.66 1.08 -9 10 0 3.52 1.17 -9 10 0 1.91 1.01 -9 9 0 0.26 0.98 -9 9 0 1.32 0.91 -9 8 0 7.94 1.20 -9 8 0 7.56 1.11 -9 7 0 3.98 1.02 -9 7 0 5.32 0.93 -9 6 0 6.33 1.02 -9 6 0 3.94 0.90 -9 5 0 3.24 0.84 -9 5 0 5.74 0.99 -9 4 0 12.04 1.29 -9 4 0 9.70 1.11 -9 3 0 14.93 1.50 -9 3 0 13.14 1.79 -9 2 0 54.99 3.88 -9 1 0 6.87 1.73 -9 0 0 17.67 2.81 -9 -1 0 5.99 1.79 -9 -2 0 7.71 1.96 -9 -3 0 24.54 3.30 -9 -4 0 46.40 4.30 -9 -5 0 1.38 1.90 -9 -6 0 33.11 3.57 -9 -7 0 28.45 3.36 -9 -8 0 13.80 2.15 9 9 0 3.22 1.20 9 9 0 1.80 1.32 -9 -9 0 3.26 1.84 9 10 0 0.32 1.43 9 10 0 -0.83 1.27 -9 -10 0 1.88 1.81 9 11 0 26.81 2.39 9 11 0 23.45 2.44 9 11 0 19.21 2.28 9 12 0 2.58 1.17 9 12 0 -0.11 1.26 9 12 0 -2.29 1.23 -9 -12 0 1.01 1.95 9 13 0 -0.80 1.31 9 13 0 2.06 1.36 9 13 0 1.66 1.20 -9 -13 0 1.52 2.09 9 14 0 36.53 2.98 9 14 0 25.32 2.94 9 14 0 33.95 3.19 9 14 0 31.04 2.98 -9 -14 0 39.72 3.94 9 15 0 -0.70 1.40 9 15 0 -1.35 1.22 9 15 0 1.36 1.38 9 15 0 2.11 1.47 -9 -15 0 2.34 2.50 9 16 0 21.31 2.55 9 16 0 26.79 2.74 9 16 0 26.49 2.58 -9 -16 0 25.25 4.01 9 17 0 4.87 1.34 9 17 0 3.87 1.45 9 17 0 4.91 1.51 9 18 0 2.25 1.52 9 18 0 3.19 1.37 9 19 0 0.63 1.49 9 19 0 -0.55 1.35 9 20 0 -1.84 1.59 9 20 0 -1.41 1.54 -10 13 0 4.04 1.10 -10 13 0 5.86 1.21 -10 12 0 1.04 1.05 -10 12 0 2.25 1.14 -10 11 0 3.72 1.23 -10 11 0 3.11 1.09 -10 10 0 -0.62 0.98 -10 10 0 -0.01 1.14 -10 9 0 0.13 0.89 -10 9 0 1.55 1.07 -10 8 0 8.41 1.20 -10 8 0 9.94 1.28 -10 7 0 9.29 1.20 -10 7 0 12.84 1.75 -10 6 0 0.39 0.91 -10 6 0 -0.22 0.82 -10 5 0 43.87 3.17 -10 5 0 41.76 3.28 -10 4 0 0.75 0.96 -10 4 0 1.24 0.75 -10 3 0 12.75 1.51 -10 2 0 0.98 0.74 -10 1 0 4.03 2.12 -10 1 0 4.55 0.96 -10 0 0 2.13 1.79 -10 0 0 3.44 0.88 -10 -1 0 10.93 2.08 -10 -2 0 7.77 2.11 -10 -3 0 22.46 3.30 -10 -4 0 3.80 2.00 -10 -5 0 10.30 2.28 -10 -6 0 0.45 1.92 10 7 0 5.94 1.54 10 7 0 3.02 1.26 -10 -7 0 1.89 1.91 10 8 0 24.27 2.47 10 8 0 28.43 2.71 -10 -8 0 22.87 3.36 10 9 0 16.13 2.36 -10 -9 0 16.85 3.05 10 10 0 27.48 2.61 10 10 0 23.47 2.48 10 10 0 27.63 2.49 -10 -10 0 21.98 3.35 10 11 0 34.04 3.06 10 11 0 36.90 3.00 10 11 0 33.19 2.93 10 12 0 -0.59 1.27 10 12 0 2.64 1.18 10 12 0 1.68 1.32 -10 -12 0 3.47 2.17 10 13 0 15.42 2.22 10 13 0 15.58 2.21 10 13 0 19.06 2.61 -10 -13 0 16.14 3.18 10 14 0 0.30 1.41 10 14 0 2.51 1.43 10 14 0 4.95 1.40 10 15 0 0.64 1.47 10 15 0 2.69 1.39 -10 -15 0 1.92 2.88 10 16 0 3.22 1.43 10 16 0 4.51 1.57 -10 -16 0 0.38 3.11 10 17 0 -0.14 1.35 10 17 0 0.66 1.54 -10 -17 0 9.43 3.74 10 18 0 -1.20 1.30 10 18 0 -0.05 1.46 10 19 0 17.12 2.60 10 19 0 23.19 2.41 10 20 0 -0.45 1.55 10 20 0 2.64 1.50 10 21 0 10.99 1.75 10 21 0 9.57 1.71 -11 12 0 3.48 1.01 -11 12 0 1.48 1.13 -11 11 0 1.79 1.13 -11 11 0 0.39 1.04 -11 10 0 2.07 1.07 -11 10 0 4.64 1.17 -11 9 0 1.13 1.13 -11 9 0 1.12 0.96 -11 8 0 0.37 0.91 -11 8 0 2.79 1.08 -11 7 0 1.30 0.92 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4.38 1.68 15 19 0 0.69 1.76 15 19 0 1.36 1.60 15 20 0 -0.33 1.61 15 20 0 2.25 1.60 15 21 0 0.26 1.49 15 21 0 1.39 1.47 16 -6 0 0.88 1.14 -16 6 0 1.96 0.97 16 -5 0 3.05 1.23 -16 5 0 2.43 1.02 -16 4 0 2.86 1.15 16 -3 0 4.13 1.32 -16 3 0 3.86 1.09 16 -2 0 1.07 1.18 -16 2 0 -0.43 0.97 16 -1 0 3.84 1.23 -16 1 0 3.98 1.05 16 0 0 1.90 1.21 -16 0 0 2.85 1.04 -16 0 0 1.53 1.33 16 1 0 2.46 1.36 -16 -1 0 2.71 1.01 16 2 0 0.23 1.20 -16 -2 0 0.43 0.98 16 3 0 7.00 1.50 -16 -3 0 8.79 1.27 16 4 0 1.92 1.32 -16 -4 0 -0.01 1.06 16 5 0 0.02 1.57 16 5 0 -0.13 1.25 -16 -5 0 0.54 1.26 16 6 0 11.37 1.67 16 6 0 9.86 1.52 -16 -6 0 9.34 1.45 -16 -6 0 -2.62 6.05 16 7 0 -0.80 1.34 16 7 0 -0.54 1.28 -16 -7 0 5.48 5.34 -16 -7 0 1.90 1.28 16 8 0 67.08 4.80 16 8 0 66.96 4.82 16 8 0 73.10 5.27 -16 -8 0 61.43 8.50 -16 -8 0 53.75 4.86 16 9 0 1.84 1.38 16 9 0 4.46 2.01 16 9 0 3.08 1.34 -16 -9 0 7.08 5.06 16 10 0 2.53 1.38 16 10 0 1.15 1.29 16 10 0 2.33 1.94 -16 -10 0 -1.78 4.75 16 11 0 7.20 1.58 16 11 0 6.32 1.50 16 11 0 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