data_MY828 _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 H212 B4 F16 N8 O29 Pd2' _chemical_formula_weight 4124.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pd' 'Pd' -0.9988 1.0072 '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 17.151 _cell_length_b 18.983 _cell_length_c 19.161 _cell_angle_alpha 107.08 _cell_angle_beta 109.42 _cell_angle_gamma 108.61 _cell_volume 4986.9 _cell_formula_units_Z 1 _cell_measurement_temperature 293 _cell_measurement_reflns_used 4952 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 22.04 _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.373 _exptl_crystal_F_000 2142 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.070 _exptl_absorpt_coefficient_mu 0.270 _shelx_estimated_absorpt_T_min 0.968 _shelx_estimated_absorpt_T_max 0.981 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_T_max 0.981 _exptl_absorpt_process_details ; SADABS Sheldrick 1996 ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.333 _diffrn_reflns_number 30433 _diffrn_reflns_av_unetI/netI 0.1421 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.266 _diffrn_reflns_theta_max 28.907 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.884 _diffrn_measured_fraction_theta_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.884 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.884 _diffrn_reflns_point_group_measured_fraction_full 0.985 _reflns_number_total 26230 _reflns_number_gt 15078 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 1.000 _reflns_Friedel_fraction_max 0.884 _reflns_Friedel_fraction_full 0.985 _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 'APEX2 (Bruker AXS, 2006)' _computing_cell_refinement 'APEX2 (Bruker AXS, 2006)' _computing_data_reduction 'SAINT (Bruker AXS, 2004)' _computing_structure_solution 'SHELXT (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2016 (Sheldrick, 2016)' _computing_molecular_graphics 'XSHELXle (Bruker AXS)' _diffrn_radiation_source 'Bruker TXS fine-focus rotating anode' _diffrn_radiation_monochromator 'Bruker Helios multilayer confocal mirror' _computing_publication_material 'XCIF (Bruker AXS, 2001)' _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^)+(0.1700P)^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 0.09(5) _chemical_absolute_configuration syn _refine_ls_number_reflns 26230 _refine_ls_number_parameters 2627 _refine_ls_number_restraints 10956 _refine_ls_R_factor_all 0.1623 _refine_ls_R_factor_gt 0.0937 _refine_ls_wR_factor_ref 0.2806 _refine_ls_wR_factor_gt 0.2378 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 0.948 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 Pd01 Pd 0.10536(9) 0.23546(7) 0.50597(7) 0.0304(3) Uani 1 1 d . U . . . Pd02 Pd 0.90699(9) 0.87548(7) 0.66383(8) 0.0291(3) Uani 1 1 d . U . . . N1A N 0.1320(8) 0.1414(6) 0.4554(7) 0.037(2) Uani 1 1 d . U . . . O1A O 0.3178(8) 0.0950(6) 0.0747(6) 0.050(2) Uani 1 1 d D U . . . C45A C 0.3711(13) 0.0502(12) 0.0764(10) 0.097(3) Uani 1 1 d D U . . . H45A H 0.358719 0.016958 0.105073 0.116 Uiso 1 1 calc R U . . . H45B H 0.437047 0.089093 0.106278 0.116 Uiso 1 1 calc R U . . . C46A C 0.3464(11) -0.0050(11) -0.0095(11) 0.098(3) Uani 1 1 d D U . . . H46A H 0.349109 0.025796 -0.041774 0.117 Uiso 1 1 calc R U . . . H46B H 0.388802 -0.028825 -0.008777 0.117 Uiso 1 1 calc R U . . . O2A O 0.2529(10) -0.0690(9) -0.0435(8) 0.098(3) Uani 1 1 d D U . . . C47A C 0.2294(17) -0.1121(14) -0.1287(9) 0.099(3) Uani 1 1 d D U . . . H47A H 0.199715 -0.170942 -0.146535 0.149 Uiso 1 1 calc R U . . . H47B H 0.285058 -0.096474 -0.134515 0.149 Uiso 1 1 calc R U . . . H47C H 0.187580 -0.097613 -0.162102 0.149 Uiso 1 1 calc R U . . . O3A O 0.4001(6) 0.1926(6) 0.0117(5) 0.040(2) Uani 1 1 d D U . . . C48A C 0.4811(7) 0.1982(9) 0.0020(6) 0.042(3) Uani 1 1 d D U . . . H48A H 0.501672 0.160974 0.018581 0.050 Uiso 1 1 calc R U . . . H48B H 0.531597 0.254452 0.035955 0.050 Uiso 1 1 calc R U . . . C49A C 0.4538(8) 0.1742(6) -0.0872(6) 0.040(3) Uani 1 1 d D U . . . H49A H 0.430126 0.209631 -0.104277 0.048 Uiso 1 1 calc R U . . . H49B H 0.507409 0.180307 -0.096318 0.048 Uiso 1 1 calc R U . . . O4A O 0.3829(6) 0.0891(5) -0.1341(4) 0.039(2) Uani 1 1 d D U . . . C50A C 0.3546(10) 0.0577(10) -0.2209(5) 0.051(4) Uani 1 1 d D U . . . H50A H 0.317913 -0.001654 -0.247444 0.077 Uiso 1 1 calc R U . . . H50B H 0.408860 0.071785 -0.229012 0.077 Uiso 1 1 calc R U . . . H50C H 0.318212 0.081841 -0.244506 0.077 Uiso 1 1 calc R U . . . O5A O 0.5073(6) 0.3650(6) 0.1074(5) 0.044(2) Uani 1 1 d D U . . . C51A C 0.4314(9) 0.3664(9) 0.0474(7) 0.0567(19) Uani 1 1 d D U . . . H51A H 0.379660 0.310660 0.014958 0.068 Uiso 1 1 calc R U . . . H51B H 0.450893 0.382530 0.009989 0.068 Uiso 1 1 calc R U . . . C52A C 0.3984(9) 0.4241(6) 0.0841(10) 0.0572(18) Uani 1 1 d D U . . . H52A H 0.341206 0.415456 0.041633 0.069 Uiso 1 1 calc R U . . . H52B H 0.385560 0.412843 0.126402 0.069 Uiso 1 1 calc R U . . . O6A O 0.4684(7) 0.5086(6) 0.1199(7) 0.0581(18) Uani 1 1 d D U . . . C53A C 0.4439(12) 0.5687(9) 0.1593(10) 0.060(2) Uani 1 1 d D U . . . H53A H 0.494947 0.623444 0.184452 0.090 Uiso 1 1 calc R U . . . H53B H 0.430689 0.557655 0.200910 0.090 Uiso 1 1 calc R U . . . H53C H 0.389832 0.565329 0.118737 0.090 Uiso 1 1 calc R U . . . O1B O 0.6985(7) 0.2419(5) 0.8556(6) 0.043(2) Uani 1 1 d D U . . . C45B C 0.6920(10) 0.1605(6) 0.8240(7) 0.038(3) Uani 1 1 d D U . . . H45C H 0.749404 0.164630 0.823078 0.046 Uiso 1 1 calc R U . . . H45D H 0.641292 0.126657 0.767918 0.046 Uiso 1 1 calc R U . . . C46B C 0.6749(6) 0.1210(8) 0.8779(7) 0.037(3) Uani 1 1 d D U . . . H46C H 0.690300 0.075257 0.868471 0.045 Uiso 1 1 calc R U . . . H46D H 0.714819 0.161305 0.935564 0.045 Uiso 1 1 calc R U . . . O2B O 0.5793(5) 0.0907(5) 0.8605(5) 0.037(2) Uani 1 1 d D U . . . C47B C 0.5604(10) 0.0467(8) 0.9072(8) 0.042(3) Uani 1 1 d D U . . . H47D H 0.496944 0.029508 0.896679 0.063 Uiso 1 1 calc R U . . . H47E H 0.601530 0.082442 0.965086 0.063 Uiso 1 1 calc R U . . . H47F H 0.570189 -0.001342 0.890891 0.063 Uiso 1 1 calc R U . . . O3B O 0.8841(11) 0.2924(9) 0.8870(9) 0.093(2) Uani 1 1 d D U . . . C48B C 0.9569(11) 0.3526(12) 0.9689(9) 0.093(2) Uani 1 1 d D U . . . H48C H 0.993139 0.402226 0.966749 0.112 Uiso 1 1 calc R U . . . H48D H 0.998180 0.330314 0.989489 0.112 Uiso 1 1 calc R U . . . C49B C 0.9191(16) 0.3753(10) 1.0270(13) 0.094(2) Uani 1 1 d D U . . . H49C H 0.968655 0.423556 1.078004 0.112 Uiso 1 1 calc R U . . . H49D H 0.871205 0.390169 1.002691 0.112 Uiso 1 1 calc R U . . . O4B O 0.8802(11) 0.3085(8) 1.0455(9) 0.094(2) Uani 1 1 d D U . . . C50B C 0.8328(16) 0.3184(15) 1.0941(14) 0.095(3) Uani 1 1 d D U . . . H50D H 0.778223 0.267026 1.072380 0.142 Uiso 1 1 calc R U . . . H50E H 0.814960 0.361122 1.092067 0.142 Uiso 1 1 calc R U . . . H50F H 0.873672 0.333834 1.150437 0.142 Uiso 1 1 calc R U . . . O5B O 0.9563(13) 0.4022(11) 0.8186(11) 0.115(3) Uani 1 1 d D U . . . C51B C 0.9874(16) 0.3414(13) 0.7959(12) 0.115(3) Uani 1 1 d D U . . . H51C H 0.975023 0.304501 0.821111 0.139 Uiso 1 1 calc R U . . . H51D H 1.053947 0.368439 0.814433 0.139 Uiso 1 1 calc R U . . . C52B C 0.9354(12) 0.2935(15) 0.7040(12) 0.116(3) Uani 1 1 d D U . . . H52C H 0.944527 0.332442 0.680600 0.139 Uiso 1 1 calc R U . . . H52D H 0.962570 0.258303 0.686973 0.139 Uiso 1 1 calc R U . . . O6B O 0.8371(12) 0.2423(11) 0.6693(10) 0.116(3) Uani 1 1 d D U . . . C53B C 0.7837(17) 0.1928(16) 0.5813(10) 0.118(3) Uani 1 1 d D U . . . H53D H 0.719168 0.163475 0.566513 0.176 Uiso 1 1 calc R U . . . H53E H 0.805652 0.153606 0.563982 0.176 Uiso 1 1 calc R U . . . H53F H 0.790639 0.228208 0.554506 0.176 Uiso 1 1 calc R U . . . O1C O 0.4194(11) 0.7585(10) 1.0571(10) 0.104(2) Uani 1 1 d D U . . . C45C C 0.3316(11) 0.7590(12) 1.0221(15) 0.104(2) Uani 1 1 d D U . . . H45E H 0.320255 0.763976 0.971083 0.125 Uiso 1 1 calc R U . . . H45F H 0.331208 0.805305 1.060386 0.125 Uiso 1 1 calc R U . . . C46C C 0.2587(15) 0.6784(12) 1.0055(10) 0.105(2) Uani 1 1 d D U . . . H46E H 0.197957 0.668674 0.967593 0.126 Uiso 1 1 calc R U . . . H46F H 0.270187 0.633500 0.979261 0.126 Uiso 1 1 calc R U . . . O2C O 0.2583(11) 0.6785(9) 1.0803(9) 0.105(2) Uani 1 1 d D U . . . C47C C 0.1898(16) 0.5982(11) 1.0602(15) 0.107(3) Uani 1 1 d D U . . . H47G H 0.151395 0.604853 1.085782 0.160 Uiso 1 1 calc R U . . . H47H H 0.220555 0.568562 1.080049 0.160 Uiso 1 1 calc R U . . . H47I H 0.151569 0.567435 1.001237 0.160 Uiso 1 1 calc R U . . . O3C O 0.5845(14) 0.8744(11) 1.1746(12) 0.125(3) Uani 1 1 d D U . . . C48C C 0.6198(15) 0.9629(11) 1.2099(17) 0.126(3) Uani 1 1 d D U . . . H48E H 0.653497 0.985181 1.183273 0.152 Uiso 1 1 calc R U . . . H48F H 0.662889 0.987410 1.268345 0.152 Uiso 1 1 calc R U . . . C49C C 0.5422(17) 0.9852(17) 1.1993(16) 0.128(3) Uani 1 1 d D U . . . H49E H 0.566622 1.044990 1.220427 0.153 Uiso 1 1 calc R U . . . H49F H 0.497946 0.959578 1.141007 0.153 Uiso 1 1 calc R U . . . O4C O 0.4964(13) 0.9568(12) 1.2433(12) 0.129(3) Uani 1 1 d D U . . . C50C C 0.547(2) 0.9680(19) 1.3257(13) 0.131(3) Uani 1 1 d D U . . . H50G H 0.612292 1.003756 1.347283 0.196 Uiso 1 1 calc R U . . . H50H H 0.538936 0.915005 1.324285 0.196 Uiso 1 1 calc R U . . . H50I H 0.524480 0.992563 1.360469 0.196 Uiso 1 1 calc R U . . . O5C O 0.7388(11) 0.9209(9) 1.1461(9) 0.090(2) Uani 1 1 d D U . . . C51C C 0.7716(16) 0.8961(10) 1.2096(10) 0.092(2) Uani 1 1 d D U . . . H51E H 0.736408 0.898221 1.239968 0.110 Uiso 1 1 calc R U . . . H51F H 0.836537 0.935436 1.248124 0.110 Uiso 1 1 calc R U . . . C52C C 0.7631(12) 0.8107(9) 1.1767(14) 0.093(2) Uani 1 1 d D U . . . H52E H 0.756870 0.793970 1.121379 0.111 Uiso 1 1 calc R U . . . H52F H 0.818704 0.810366 1.211754 0.111 Uiso 1 1 calc R U . . . O6C O 0.6827(10) 0.7537(8) 1.1747(9) 0.094(2) Uani 1 1 d D U . . . C53C C 0.6624(17) 0.6701(9) 1.1269(14) 0.095(3) Uani 1 1 d D U . . . H53G H 0.605128 0.631952 1.120791 0.143 Uiso 1 1 calc R U . . . H53H H 0.712106 0.659501 1.154615 0.143 Uiso 1 1 calc R U . . . H53I H 0.656204 0.662907 1.073277 0.143 Uiso 1 1 calc R U . . . O1D O 0.0206(9) 0.5936(8) 0.2087(9) 0.075(3) Uani 1 1 d D U . . . C45D C -0.0536(12) 0.6137(14) 0.2071(17) 0.132(3) Uani 1 1 d D U . . . H45G H -0.049027 0.658535 0.191674 0.159 Uiso 1 1 calc R U . . . H45H H -0.051013 0.630639 0.261114 0.159 Uiso 1 1 calc R U . . . C46D C -0.1422(13) 0.5363(14) 0.1443(17) 0.133(3) Uani 1 1 d D U . . . H46G H -0.147183 0.520026 0.089413 0.159 Uiso 1 1 calc R U . . . H46H H -0.147405 0.490605 0.158567 0.159 Uiso 1 1 calc R U . . . O2D O -0.2107(12) 0.5625(11) 0.1498(12) 0.133(3) Uani 1 1 d D U . . . C47D C -0.2985(15) 0.4941(15) 0.1230(19) 0.134(4) Uani 1 1 d D U . . . H47J H -0.339861 0.514951 0.132859 0.200 Uiso 1 1 calc R U . . . H47K H -0.288901 0.462616 0.153169 0.200 Uiso 1 1 calc R U . . . H47L H -0.325360 0.458995 0.064896 0.200 Uiso 1 1 calc R U . . . O3D O 0.0958(10) 0.7446(9) 0.2047(9) 0.086(3) Uani 1 1 d D U . . . C48D C 0.0637(19) 0.8008(16) 0.2379(13) 0.129(4) Uani 1 1 d D U . . . H48G H 0.115429 0.855295 0.277901 0.155 Uiso 1 1 calc R U . . . H48H H 0.028332 0.779916 0.264002 0.155 Uiso 1 1 calc R U . . . C49D C 0.0032(19) 0.8040(14) 0.1632(14) 0.129(3) Uani 1 1 d D U . . . H49G H 0.030378 0.803309 0.126145 0.155 Uiso 1 1 calc R U . . . H49H H -0.058168 0.756417 0.133710 0.155 Uiso 1 1 calc R U . . . O4D O -0.0038(14) 0.8796(11) 0.1912(11) 0.130(3) Uani 1 1 d D U . . . C50D C -0.0624(19) 0.8869(18) 0.1228(15) 0.130(4) Uani 1 1 d D U . . . H50J H -0.058646 0.941239 0.141946 0.195 Uiso 1 1 calc R U . . . H50K H -0.125682 0.845595 0.099380 0.195 Uiso 1 1 calc R U . . . H50L H -0.041847 0.878910 0.081543 0.195 Uiso 1 1 calc R U . . . O5D O 0.2831(9) 0.8567(8) 0.3028(8) 0.069(3) Uani 1 1 d D U . . . C51D C 0.3001(18) 0.8497(13) 0.2332(11) 0.103(3) Uani 1 1 d D U . . . H51G H 0.255362 0.795452 0.186961 0.123 Uiso 1 1 calc R U . . . H51H H 0.362078 0.854789 0.247306 0.123 Uiso 1 1 calc R U . . . C52D C 0.2918(12) 0.9158(12) 0.2090(12) 0.103(3) Uani 1 1 d D U . . . H52G H 0.303441 0.962560 0.256168 0.124 Uiso 1 1 calc R U . . . H52H H 0.337842 0.935134 0.191249 0.124 Uiso 1 1 calc R U . . . O6D O 0.2000(11) 0.8831(9) 0.1429(10) 0.104(3) Uani 1 1 d D U . . . C53D C 0.1691(17) 0.9418(14) 0.1288(16) 0.105(3) Uani 1 1 d D U . . . H53J H 0.117113 0.915140 0.074380 0.157 Uiso 1 1 calc R U . . . H53K H 0.219061 0.987282 0.133251 0.157 Uiso 1 1 calc R U . . . H53L H 0.150471 0.962391 0.169215 0.157 Uiso 1 1 calc R U . . . C1A C 0.1081(11) 0.0727(8) 0.4655(10) 0.046(3) Uani 1 1 d D U . . . H1A H 0.075448 0.066018 0.495245 0.055 Uiso 1 1 calc R U . . . N2A N 0.8556(8) 0.8237(7) 0.5400(7) 0.038(2) Uani 1 1 d . U . . . C2A C 0.1297(10) 0.0111(8) 0.4336(9) 0.048(3) Uani 1 1 d D U . . . H2A H 0.112986 -0.036529 0.441364 0.058 Uiso 1 1 calc R U . . . C3A C 0.1777(10) 0.0236(7) 0.3894(8) 0.046(3) Uani 1 1 d D U . . . H3A H 0.193363 -0.016942 0.366942 0.055 Uiso 1 1 calc R U . . . C4A C 0.2033(9) 0.0937(6) 0.3771(7) 0.035(2) Uani 1 1 d D U . . . C5A C 0.1780(9) 0.1516(7) 0.4124(7) 0.033(3) Uani 1 1 d D U . . . H5A H 0.193992 0.199937 0.405748 0.040 Uiso 1 1 calc R U . . . C6A C 0.2488(8) 0.1113(8) 0.3252(6) 0.036(3) Uani 1 1 d D U . . . C7A C 0.1991(8) 0.1215(8) 0.2580(7) 0.039(3) Uani 1 1 d D U . . . C8A C 0.1048(8) 0.1016(8) 0.2292(7) 0.041(3) Uani 1 1 d D U . . . H8A H 0.073061 0.079915 0.254981 0.049 Uiso 1 1 calc R U . . . C9A C 0.0577(9) 0.1137(8) 0.1629(7) 0.047(3) Uani 1 1 d D U . . . H9A H -0.005315 0.099012 0.143861 0.056 Uiso 1 1 calc R U . . . C10A C 0.1047(8) 0.1478(8) 0.1249(8) 0.042(3) Uani 1 1 d D U . . . H10A H 0.073609 0.157884 0.081940 0.050 Uiso 1 1 calc R U . . . C11A C 0.1979(8) 0.1668(8) 0.1508(7) 0.042(3) Uani 1 1 d D U . . . H11A H 0.227860 0.189076 0.124169 0.051 Uiso 1 1 calc R U . . . C12A C 0.2482(7) 0.1537(8) 0.2155(7) 0.040(3) Uani 1 1 d D U . . . C13A C 0.3418(7) 0.1712(7) 0.2425(6) 0.035(2) Uani 1 1 d D U . . . C14A C 0.3896(8) 0.1534(8) 0.3044(7) 0.041(3) Uani 1 1 d D U . . . C15A C 0.4812(8) 0.1664(9) 0.3268(8) 0.047(3) Uani 1 1 d D U . . . H15A H 0.511952 0.185975 0.299466 0.056 Uiso 1 1 calc R U . . . C16A C 0.5258(10) 0.1497(10) 0.3906(8) 0.052(3) Uani 1 1 d D U . . . H16A H 0.586168 0.156829 0.404559 0.063 Uiso 1 1 calc R U . . . C17A C 0.4817(9) 0.1223(9) 0.4338(8) 0.048(3) Uani 1 1 d D U . . . H17A H 0.512868 0.112482 0.476965 0.058 Uiso 1 1 calc R U . . . C18A C 0.3908(8) 0.1099(9) 0.4120(7) 0.044(3) Uani 1 1 d D U . . . H18A H 0.362483 0.093670 0.442315 0.053 Uiso 1 1 calc R U . . . C19A C 0.3407(10) 0.1213(8) 0.3451(7) 0.041(3) Uani 1 1 d D U . . . C20A C 0.3939(9) 0.2158(6) 0.2066(7) 0.036(3) Uani 1 1 d D U . . . C21A C 0.4560(9) 0.3007(6) 0.2550(7) 0.038(3) Uani 1 1 d D U . . . H21A H 0.471357 0.324452 0.310694 0.046 Uiso 1 1 calc R U . . . C22A C 0.4957(9) 0.3514(6) 0.2237(6) 0.035(3) Uani 1 1 d D U . . . C23A C 0.4740(9) 0.3151(6) 0.1406(6) 0.035(2) Uani 1 1 d D U . . . C24A C 0.4174(9) 0.2296(6) 0.0930(7) 0.038(3) Uani 1 1 d D U . . . C25A C 0.3794(10) 0.1795(8) 0.1256(8) 0.038(3) Uani 1 1 d D U . . . C26A C 0.5623(9) 0.4421(6) 0.2765(7) 0.042(3) Uani 1 1 d D U . . . C27A C 0.5317(8) 0.4972(7) 0.3094(7) 0.036(3) Uani 1 1 d D U . . . C28A C 0.4403(8) 0.4705(8) 0.2984(8) 0.040(3) Uani 1 1 d D U . . . H28A H 0.399099 0.413916 0.269542 0.049 Uiso 1 1 calc R U . . . C29A C 0.4092(9) 0.5261(6) 0.3294(8) 0.041(3) Uani 1 1 d D U . . . H29A H 0.349320 0.507169 0.323786 0.050 Uiso 1 1 calc R U . . . C30A C 0.4710(8) 0.6113(7) 0.3691(8) 0.047(3) Uani 1 1 d D U . . . H30A H 0.451320 0.649380 0.389247 0.057 Uiso 1 1 calc R U . . . C31A C 0.5615(9) 0.6402(8) 0.3789(8) 0.044(3) Uani 1 1 d D U . . . H31A H 0.600092 0.697175 0.404388 0.053 Uiso 1 1 calc R U . . . C32A C 0.5963(8) 0.5859(7) 0.3516(8) 0.041(3) Uani 1 1 d D U . . . C33A C 0.6879(7) 0.6134(6) 0.3640(7) 0.041(3) Uani 1 1 d D U . . . C34A C 0.7185(9) 0.5572(8) 0.3340(8) 0.043(3) Uani 1 1 d D U . . . C35A C 0.8111(9) 0.5832(10) 0.3488(10) 0.063(4) Uani 1 1 d D U . . . H35A H 0.853274 0.639507 0.379013 0.076 Uiso 1 1 calc R U . . . C36A C 0.8413(11) 0.5266(8) 0.3193(11) 0.072(4) Uani 1 1 d D U . . . H36A H 0.902323 0.545722 0.327764 0.086 Uiso 1 1 calc R U . . . C37A C 0.7810(9) 0.4416(9) 0.2772(11) 0.073(4) Uani 1 1 d D U . . . H37A H 0.800779 0.404302 0.255468 0.088 Uiso 1 1 calc R U . . . C38A C 0.6908(10) 0.4129(9) 0.2679(10) 0.057(3) Uani 1 1 d D U . . . H38A H 0.652970 0.356013 0.245384 0.068 Uiso 1 1 calc R U . . . C39A C 0.6562(11) 0.4682(9) 0.2919(9) 0.046(3) Uani 1 1 d D U . . . C40A C 0.8811(10) 0.8714(9) 0.5026(7) 0.040(3) Uani 1 1 d D U . . . H40A H 0.923537 0.927524 0.534127 0.048 Uiso 1 1 calc R U . . . C41A C 0.8435(10) 0.8355(7) 0.4172(6) 0.049(3) Uani 1 1 d D U . . . H41A H 0.862531 0.867253 0.391637 0.059 Uiso 1 1 calc R U . . . C42A C 0.7778(11) 0.7530(7) 0.3698(8) 0.053(3) Uani 1 1 d D U . . . H42A H 0.749565 0.730137 0.312411 0.064 Uiso 1 1 calc R U . . . C43A C 0.7543(9) 0.7044(6) 0.4085(6) 0.039(3) Uani 1 1 d D U . . . C44A C 0.7959(9) 0.7433(7) 0.4937(6) 0.035(3) Uani 1 1 d D U . . . H44A H 0.781294 0.711380 0.520480 0.042 Uiso 1 1 calc R U . . . C1B C 0.1208(10) 0.2238(8) 0.6594(7) 0.037(3) Uani 1 1 d D U . . . H1B H 0.058895 0.213409 0.638340 0.045 Uiso 1 1 calc R U . . . N1B N 0.1679(8) 0.2385(7) 0.6165(6) 0.033(2) Uani 1 1 d . U . . . C2B C 0.1651(7) 0.2244(8) 0.7346(7) 0.036(3) Uani 1 1 d D U . . . H2B H 0.133155 0.214190 0.764203 0.043 Uiso 1 1 calc R U . . . N2B N 0.9650(8) 0.7980(7) 0.6710(7) 0.036(2) Uani 1 1 d . U . . . C3B C 0.2571(7) 0.2402(8) 0.7652(7) 0.034(3) Uani 1 1 d D U . . . H3B H 0.287075 0.240959 0.815982 0.041 Uiso 1 1 calc R U . . . C4B C 0.3057(7) 0.2551(7) 0.7216(6) 0.032(2) Uani 1 1 d D U . . . C5B C 0.2559(8) 0.2527(7) 0.6468(6) 0.030(2) Uani 1 1 d D U . . . H5B H 0.286180 0.261665 0.615664 0.036 Uiso 1 1 calc R U . . . C6B C 0.4043(7) 0.2695(7) 0.7458(7) 0.033(2) Uani 1 1 d D U . . . C7B C 0.4191(8) 0.2097(6) 0.6972(7) 0.034(3) Uani 1 1 d D U . . . C8B C 0.3454(8) 0.1315(6) 0.6361(7) 0.037(3) Uani 1 1 d D U . . . H8B H 0.285025 0.118550 0.627895 0.044 Uiso 1 1 calc R U . . . C9B C 0.3618(8) 0.0730(7) 0.5878(8) 0.041(3) Uani 1 1 d D U . . . H9B H 0.312761 0.021545 0.546796 0.049 Uiso 1 1 calc R U . . . C10B C 0.4531(7) 0.0931(7) 0.6020(7) 0.042(3) Uani 1 1 d D U . . . H10B H 0.464296 0.053765 0.570397 0.051 Uiso 1 1 calc R U . . . C11B C 0.5278(9) 0.1699(6) 0.6617(7) 0.037(3) Uani 1 1 d D U . . . H11B H 0.587269 0.181944 0.667649 0.044 Uiso 1 1 calc R U . . . C12B C 0.5145(8) 0.2294(6) 0.7131(6) 0.035(2) Uani 1 1 d D U . . . C13B C 0.5878(7) 0.3060(6) 0.7758(6) 0.030(2) Uani 1 1 d D U . . . C14B C 0.5736(8) 0.3633(6) 0.8284(6) 0.033(2) Uani 1 1 d D U . . . C15B C 0.6486(8) 0.4380(6) 0.8951(7) 0.038(3) Uani 1 1 d D U . . . H15B H 0.709659 0.449159 0.907150 0.045 Uiso 1 1 calc R U . . . C16B C 0.6303(8) 0.4947(8) 0.9427(7) 0.040(3) Uani 1 1 d D U . . . H16B H 0.679713 0.542797 0.988711 0.049 Uiso 1 1 calc R U . . . C17B C 0.5393(7) 0.4811(7) 0.9230(7) 0.043(3) Uani 1 1 d D U . . . H17B H 0.528817 0.521615 0.953867 0.051 Uiso 1 1 calc R U . . . C18B C 0.4640(8) 0.4077(6) 0.8576(7) 0.035(3) Uani 1 1 d D U . . . H18B H 0.403470 0.398706 0.845427 0.042 Uiso 1 1 calc R U . . . C19B C 0.4794(9) 0.3472(7) 0.8100(7) 0.033(2) Uani 1 1 d D U . . . C20B C 0.6851(8) 0.3295(8) 0.7886(9) 0.037(3) Uani 1 1 d D U . . . C21B C 0.7265(9) 0.3897(8) 0.7666(9) 0.047(3) Uani 1 1 d D U . . . H21B H 0.692724 0.414729 0.744792 0.056 Uiso 1 1 calc R U . . . C22B C 0.8165(8) 0.4136(8) 0.7761(10) 0.051(3) Uani 1 1 d D U . . . C23B C 0.8670(12) 0.3773(11) 0.8115(13) 0.074(4) Uani 1 1 d D U . . . C24B C 0.8281(10) 0.3187(11) 0.8360(13) 0.070(3) Uani 1 1 d D U . . . C25B C 0.7377(9) 0.2953(9) 0.8250(9) 0.042(3) Uani 1 1 d D U . . . C26B C 0.8594(10) 0.4809(8) 0.7540(8) 0.049(3) Uani 1 1 d D U . . . C27B C 0.8330(9) 0.4654(7) 0.6717(7) 0.045(3) Uani 1 1 d D U . . . C28B C 0.7735(10) 0.3850(7) 0.6071(7) 0.051(3) Uani 1 1 d D U . . . H28B H 0.751579 0.341177 0.619429 0.061 Uiso 1 1 calc R U . . . C29B C 0.7465(11) 0.3693(8) 0.5250(8) 0.053(3) Uani 1 1 d D U . . . H29B H 0.708804 0.315074 0.483289 0.064 Uiso 1 1 calc R U . . . C30B C 0.7757(10) 0.4347(7) 0.5046(9) 0.052(3) Uani 1 1 d D U . . . H30B H 0.753177 0.425306 0.449672 0.063 Uiso 1 1 calc R U . . . C31B C 0.8395(9) 0.5142(8) 0.5687(7) 0.048(3) Uani 1 1 d D U . . . H31B H 0.862767 0.556541 0.555016 0.058 Uiso 1 1 calc R U . . . C32B C 0.8703(8) 0.5337(6) 0.6528(6) 0.037(2) Uani 1 1 d D U . . . C33B C 0.9324(9) 0.6147(6) 0.7166(6) 0.040(3) Uani 1 1 d D U . . . C34B C 0.9579(12) 0.6292(8) 0.7990(7) 0.053(3) Uani 1 1 d D U . . . C35B C 1.0184(13) 0.7095(8) 0.8635(8) 0.068(4) Uani 1 1 d D U . . . H35B H 1.044850 0.752001 0.851050 0.081 Uiso 1 1 calc R U . . . C36B C 1.0407(15) 0.7282(10) 0.9460(9) 0.078(4) Uani 1 1 d D U . . . H36B H 1.078758 0.782294 0.987973 0.094 Uiso 1 1 calc R U . . . C37B C 1.0029(15) 0.6619(8) 0.9622(11) 0.082(4) Uani 1 1 d D U . . . H37B H 1.018769 0.672905 1.016977 0.098 Uiso 1 1 calc R U . . . C38B C 0.9432(13) 0.5804(9) 0.9018(8) 0.068(4) Uani 1 1 d D U . . . H38B H 0.919853 0.538460 0.916088 0.081 Uiso 1 1 calc R U . . . C39B C 0.9189(13) 0.5626(10) 0.8191(9) 0.057(3) Uani 1 1 d D U . . . C40B C 1.0361(10) 0.8088(8) 0.6555(9) 0.039(3) Uani 1 1 d D U . . . H40B H 1.057330 0.850219 0.640036 0.046 Uiso 1 1 calc R U . . . C41B C 1.0794(10) 0.7595(7) 0.6621(9) 0.042(3) Uani 1 1 d D U . . . H41B H 1.131520 0.769666 0.653801 0.051 Uiso 1 1 calc R U . . . C42B C 1.0458(9) 0.6952(7) 0.6808(9) 0.043(3) Uani 1 1 d D U . . . H42B H 1.073593 0.660599 0.683910 0.051 Uiso 1 1 calc R U . . . C43B C 0.9697(8) 0.6834(7) 0.6948(9) 0.042(3) Uani 1 1 d D U . . . C44B C 0.9292(9) 0.7350(7) 0.6854(8) 0.037(3) Uani 1 1 d D U . . . H44B H 0.874555 0.724482 0.689594 0.044 Uiso 1 1 calc R U . . . C1C C -0.0046(10) 0.3237(7) 0.5291(8) 0.035(3) Uani 1 1 d D U . . . H1C H -0.054698 0.274448 0.485230 0.042 Uiso 1 1 calc R U . . . N1C N 0.0816(7) 0.3296(6) 0.5555(6) 0.030(2) Uani 1 1 d . U . . . C2C C -0.0214(8) 0.3881(6) 0.5647(7) 0.036(3) Uani 1 1 d D U . . . H2C H -0.081258 0.382858 0.543110 0.043 Uiso 1 1 calc R U . . . N2C N 0.9574(7) 0.9230(7) 0.7878(6) 0.031(2) Uani 1 1 d . U . . . C3C C 0.0515(6) 0.4603(7) 0.6326(7) 0.035(3) Uani 1 1 d D U . . . H3C H 0.040477 0.502804 0.659239 0.042 Uiso 1 1 calc R U . . . C4C C 0.1411(6) 0.4687(6) 0.6606(6) 0.031(2) Uani 1 1 d D U . . . C5C C 0.1547(8) 0.4031(6) 0.6227(7) 0.029(2) Uani 1 1 d D U . . . H5C H 0.214657 0.408152 0.642655 0.034 Uiso 1 1 calc R U . . . C6C C 0.2238(7) 0.5426(7) 0.7364(6) 0.033(2) Uani 1 1 d D U . . . C7C C 0.2651(8) 0.5334(7) 0.8072(7) 0.032(2) Uani 1 1 d D U . . . C8C C 0.2282(9) 0.4585(7) 0.8119(7) 0.041(3) Uani 1 1 d D U . . . H8C H 0.173775 0.413500 0.767066 0.049 Uiso 1 1 calc R U . . . C9C C 0.2719(8) 0.4503(8) 0.8826(6) 0.041(3) Uani 1 1 d D U . . . H9C H 0.244641 0.401893 0.886798 0.049 Uiso 1 1 calc R U . . . C10C C 0.3574(8) 0.5162(7) 0.9471(7) 0.044(3) Uani 1 1 d D U . . . H10C H 0.390069 0.508387 0.991241 0.053 Uiso 1 1 calc R U . . . C11C C 0.3952(9) 0.5931(7) 0.9475(7) 0.042(3) Uani 1 1 d D U . . . H11C H 0.451080 0.636199 0.992265 0.051 Uiso 1 1 calc R U . . . C12C C 0.3485(8) 0.6053(7) 0.8799(7) 0.035(3) Uani 1 1 d D U . . . C13C C 0.3786(8) 0.6828(6) 0.8791(6) 0.041(3) Uani 1 1 d D U . . . C14C C 0.3362(8) 0.6935(7) 0.8094(7) 0.035(2) Uani 1 1 d D U . . . C15C C 0.3637(9) 0.7724(7) 0.8121(7) 0.036(3) Uani 1 1 d D U . . . H15C H 0.407797 0.819543 0.861584 0.044 Uiso 1 1 calc R U . . . C16C C 0.3243(8) 0.7794(7) 0.7397(6) 0.043(3) Uani 1 1 d D U . . . H16C H 0.342984 0.831649 0.741081 0.051 Uiso 1 1 calc R U . . . C17C C 0.2572(9) 0.7094(6) 0.6654(7) 0.037(3) Uani 1 1 d D U . . . H17C H 0.234444 0.714681 0.616902 0.045 Uiso 1 1 calc R U . . . C18C C 0.2245(8) 0.6316(7) 0.6638(7) 0.034(3) Uani 1 1 d D U . . . H18C H 0.178474 0.585571 0.614067 0.041 Uiso 1 1 calc R U . . . C19C C 0.2584(9) 0.6202(8) 0.7346(7) 0.034(2) Uani 1 1 d D U . . . C20C C 0.4692(7) 0.7526(8) 0.9513(7) 0.042(3) Uani 1 1 d D U . . . C21C C 0.5467(7) 0.7827(8) 0.9392(7) 0.034(3) Uani 1 1 d D U . . . H21C H 0.536947 0.762513 0.884922 0.041 Uiso 1 1 calc R U . . . C22C C 0.6375(7) 0.8401(8) 1.0008(6) 0.041(3) Uani 1 1 d D U . . . C23C C 0.6485(11) 0.8686(11) 1.0810(8) 0.063(3) Uani 1 1 d D U . . . C24C C 0.5736(10) 0.8462(12) 1.0974(10) 0.074(4) Uani 1 1 d D U . . . C25C C 0.4847(11) 0.7872(11) 1.0334(10) 0.067(3) Uani 1 1 d D U . . . C26C C 0.7167(8) 0.8637(7) 0.9807(7) 0.036(3) Uani 1 1 d D U . . . C27C C 0.7330(8) 0.8000(6) 0.9399(7) 0.034(2) Uani 1 1 d D U . . . C28C C 0.6859(9) 0.7169(6) 0.9239(8) 0.040(3) Uani 1 1 d D U . . . H28C H 0.641763 0.702404 0.941918 0.048 Uiso 1 1 calc R U . . . C29C C 0.7037(10) 0.6559(8) 0.8815(9) 0.051(3) Uani 1 1 d D U . . . H29C H 0.668664 0.600771 0.868514 0.061 Uiso 1 1 calc R U . . . C30C C 0.7739(10) 0.6767(7) 0.8582(9) 0.046(3) Uani 1 1 d D U . . . H30C H 0.787894 0.636366 0.832044 0.055 Uiso 1 1 calc R U . . . C31C C 0.8223(10) 0.7591(6) 0.8752(8) 0.043(3) Uani 1 1 d D U . . . H31C H 0.868901 0.772724 0.859793 0.052 Uiso 1 1 calc R U . . . C32C C 0.8048(8) 0.8226(6) 0.9142(8) 0.037(3) Uani 1 1 d D U . . . C33C C 0.8540(8) 0.9050(6) 0.9303(7) 0.034(2) Uani 1 1 d D U . . . C34C C 0.8349(8) 0.9681(6) 0.9681(7) 0.032(2) Uani 1 1 d D U . . . C35C C 0.8771(8) 1.0488(6) 0.9766(7) 0.029(2) Uani 1 1 d D U . . . H35C H 0.918540 1.061493 0.955509 0.035 Uiso 1 1 calc R U . . . C36C C 0.8580(8) 1.1101(7) 1.0162(7) 0.035(3) Uani 1 1 d D U . . . H36C H 0.888917 1.164221 1.024266 0.042 Uiso 1 1 calc R U . . . C37C C 0.7916(8) 1.0898(7) 1.0438(8) 0.042(3) Uani 1 1 d D U . . . H37C H 0.778248 1.130788 1.069579 0.050 Uiso 1 1 calc R U . . . C38C C 0.7452(9) 1.0095(6) 1.0336(7) 0.036(3) Uani 1 1 d D U . . . H38C H 0.701724 0.997802 1.052735 0.043 Uiso 1 1 calc R U . . . C39C C 0.7633(9) 0.9463(7) 0.9946(7) 0.031(2) Uani 1 1 d D U . . . C40C C 1.0481(9) 0.9655(8) 0.8390(6) 0.031(3) Uani 1 1 d D U . . . H40C H 1.089482 0.977238 0.817693 0.037 Uiso 1 1 calc R U . . . C41C C 1.0826(8) 0.9927(8) 0.9231(6) 0.039(3) Uani 1 1 d D U . . . H41C H 1.146286 1.024079 0.958756 0.047 Uiso 1 1 calc R U . . . C42C C 1.0201(6) 0.9721(8) 0.9535(7) 0.037(3) Uani 1 1 d D U . . . H42C H 1.042393 0.988784 1.010000 0.044 Uiso 1 1 calc R U . . . C43C C 0.9256(6) 0.9275(7) 0.9014(5) 0.032(2) Uani 1 1 d D U . . . C44C C 0.8968(9) 0.9024(8) 0.8184(6) 0.036(3) Uani 1 1 d D U . . . H44C H 0.833486 0.870134 0.781544 0.043 Uiso 1 1 calc R U . . . N1D N 0.0430(7) 0.2349(7) 0.3967(6) 0.033(2) Uani 1 1 d . U . . . C1D C -0.0353(9) 0.1677(8) 0.3341(7) 0.036(3) Uani 1 1 d D U . . . H1D H -0.057289 0.119859 0.340737 0.044 Uiso 1 1 calc R U . . . N2D N 0.8425(8) 0.9490(6) 0.6551(6) 0.031(2) Uani 1 1 d . U . . . C2D C -0.0841(9) 0.1675(7) 0.2607(7) 0.040(3) Uani 1 1 d D U . . . H2D H -0.135784 0.119227 0.216768 0.048 Uiso 1 1 calc R U . . . C3D C -0.0544(8) 0.2408(6) 0.2537(7) 0.041(3) Uani 1 1 d D U . . . H3D H -0.089088 0.243298 0.206317 0.049 Uiso 1 1 calc R U . . . C4D C 0.0265(8) 0.3103(6) 0.3168(6) 0.036(3) Uani 1 1 d D U . . . C5D C 0.0730(8) 0.3032(8) 0.3863(7) 0.035(3) Uani 1 1 d D U . . . H5D H 0.128699 0.348879 0.428604 0.042 Uiso 1 1 calc R U . . . C6D C 0.0616(9) 0.3911(6) 0.3121(7) 0.035(3) Uani 1 1 d D U . . . C7D C 0.0578(9) 0.4583(7) 0.3630(7) 0.032(2) Uani 1 1 d D U . . . C8D C 0.0159(9) 0.4506(7) 0.4135(7) 0.039(3) Uani 1 1 d D U . . . H8D H -0.008840 0.399627 0.414290 0.047 Uiso 1 1 calc R U . . . C9D C 0.0102(10) 0.5171(6) 0.4627(9) 0.045(3) Uani 1 1 d D U . . . H9D H -0.021914 0.509419 0.492728 0.054 Uiso 1 1 calc R U . . . C10D C 0.0529(9) 0.5956(7) 0.4669(8) 0.044(3) Uani 1 1 d D U . . . H10D H 0.053310 0.640988 0.503082 0.052 Uiso 1 1 calc R U . . . C11D C 0.0946(9) 0.6061(7) 0.4172(7) 0.039(3) Uani 1 1 d D U . . . H11D H 0.121780 0.658410 0.419878 0.047 Uiso 1 1 calc R U . . . C12D C 0.0963(9) 0.5394(7) 0.3636(7) 0.031(2) Uani 1 1 d D U . . . C13D C 0.1327(9) 0.5468(6) 0.3093(7) 0.035(2) Uani 1 1 d D U . . . C14D C 0.1371(10) 0.4803(7) 0.2573(7) 0.039(3) Uani 1 1 d D U . . . C15D C 0.1737(11) 0.4904(8) 0.2034(8) 0.049(3) Uani 1 1 d D U . . . H15D H 0.192859 0.540411 0.199992 0.059 Uiso 1 1 calc R U . . . C16D C 0.1808(12) 0.4243(7) 0.1550(9) 0.054(3) Uani 1 1 d D U . . . H16D H 0.206215 0.430719 0.120016 0.064 Uiso 1 1 calc R U . . . C17D C 0.1501(12) 0.3481(8) 0.1585(9) 0.054(3) Uani 1 1 d D U . . . H17D H 0.154511 0.304366 0.125134 0.065 Uiso 1 1 calc R U . . . C18D C 0.1129(11) 0.3374(8) 0.2114(8) 0.047(3) Uani 1 1 d D U . . . H18D H 0.094167 0.287051 0.214248 0.056 Uiso 1 1 calc R U . . . C19D C 0.1036(10) 0.4023(7) 0.2603(7) 0.037(3) Uani 1 1 d D U . . . C20D C 0.1701(8) 0.6293(6) 0.3078(7) 0.037(3) Uani 1 1 d D U . . . C21D C 0.2642(7) 0.6859(6) 0.3562(7) 0.032(3) Uani 1 1 d D U . . . H21D H 0.302341 0.671256 0.389876 0.038 Uiso 1 1 calc R U . . . C22D C 0.3057(7) 0.7632(6) 0.3579(7) 0.034(3) Uani 1 1 d D U . . . C23D C 0.2469(8) 0.7824(9) 0.3050(9) 0.053(3) Uani 1 1 d D U . . . C24D C 0.1519(9) 0.7277(8) 0.2587(10) 0.062(3) Uani 1 1 d D U . . . C25D C 0.1164(12) 0.6510(9) 0.2594(11) 0.059(3) Uani 1 1 d D U . . . C26D C 0.4074(7) 0.8192(7) 0.4153(6) 0.034(3) Uani 1 1 d D U . . . C27D C 0.4360(8) 0.8663(7) 0.4985(6) 0.032(2) Uani 1 1 d D U . . . C28D C 0.3687(8) 0.8630(7) 0.5258(6) 0.035(3) Uani 1 1 d D U . . . H28D H 0.305733 0.832662 0.487425 0.042 Uiso 1 1 calc R U . . . C29D C 0.3949(8) 0.9045(7) 0.6090(6) 0.037(3) Uani 1 1 d D U . . . H29D H 0.350187 0.903289 0.626413 0.044 Uiso 1 1 calc R U . . . C30D C 0.4896(7) 0.9479(7) 0.6661(7) 0.037(3) Uani 1 1 d D U . . . H30D H 0.507629 0.975375 0.722084 0.045 Uiso 1 1 calc R U . . . C31D C 0.5578(8) 0.9509(7) 0.6409(6) 0.030(2) Uani 1 1 d D U . . . H31D H 0.620282 0.979002 0.680416 0.036 Uiso 1 1 calc R U . . . C32D C 0.5335(8) 0.9122(7) 0.5569(6) 0.032(2) Uani 1 1 d D U . . . C33D C 0.5998(6) 0.9144(7) 0.5295(6) 0.035(2) Uani 1 1 d D U . . . C34D C 0.5725(8) 0.8711(8) 0.4456(6) 0.036(3) Uani 1 1 d D U . . . C35D C 0.6376(9) 0.8745(9) 0.4164(7) 0.045(3) Uani 1 1 d D U . . . H35D H 0.700994 0.905912 0.453381 0.054 Uiso 1 1 calc R U . . . C36D C 0.6085(8) 0.8317(9) 0.3331(6) 0.049(3) Uani 1 1 d D U . . . H36D H 0.652406 0.835918 0.314143 0.059 Uiso 1 1 calc R U . . . C37D C 0.5142(8) 0.7822(9) 0.2772(8) 0.050(3) Uani 1 1 d D U . . . H37D H 0.495585 0.752397 0.221502 0.060 Uiso 1 1 calc R U . . . C38D C 0.4477(9) 0.7770(8) 0.3039(7) 0.042(3) Uani 1 1 d D U . . . H38D H 0.384813 0.743651 0.266142 0.050 Uiso 1 1 calc R U . . . C39D C 0.4750(9) 0.8219(7) 0.3877(6) 0.035(2) Uani 1 1 d D U . . . C40D C 0.8897(9) 1.0309(7) 0.7078(9) 0.037(3) Uani 1 1 d D U . . . H40D H 0.952136 1.054894 0.746381 0.045 Uiso 1 1 calc R U . . . C41D C 0.8434(7) 1.0780(7) 0.7032(8) 0.038(3) Uani 1 1 d D U . . . H41D H 0.874985 1.134685 0.738438 0.046 Uiso 1 1 calc R U . . . C42D C 0.7505(8) 1.0416(6) 0.6466(7) 0.039(3) Uani 1 1 d D U . . . H42D H 0.720152 1.074370 0.645147 0.046 Uiso 1 1 calc R U . . . C43D C 0.7011(7) 0.9581(6) 0.5921(6) 0.034(2) Uani 1 1 d D U . . . C44D C 0.7515(8) 0.9146(7) 0.5991(8) 0.032(2) Uani 1 1 d D U . . . H44D H 0.721285 0.858104 0.563305 0.038 Uiso 1 1 calc R U . . . C1E C 0.6316(10) 0.8654(8) 0.7554(9) 0.041(3) Uani 1 1 d . U . . . O1E O 0.6845(7) 0.9413(6) 0.8018(6) 0.047(2) Uani 1 1 d . U . . . C2E C 0.6511(10) 0.8174(8) 0.6974(8) 0.038(3) Uani 1 1 d . U . . . H2E H 0.702488 0.846044 0.692212 0.045 Uiso 1 1 calc R U . . . O2E O 0.3811(6) 0.2696(6) 0.5479(6) 0.038(2) Uani 1 1 d . U . . . H2E1 H 0.394765 0.233236 0.553305 0.057 Uiso 1 1 calc R U . . . C3E C 0.6037(10) 0.7362(8) 0.6501(8) 0.037(3) Uani 1 1 d . U . . . C4E C 0.6267(12) 0.6924(8) 0.5882(10) 0.051(3) Uani 1 1 d D U . . . H4EA H 0.687602 0.729418 0.598321 0.061 Uiso 1 1 calc R U . . . H4EB H 0.581555 0.678898 0.533475 0.061 Uiso 1 1 calc R U . . . C5E C 0.6271(9) 0.6124(7) 0.5901(10) 0.050(3) Uani 1 1 d D U . . . H5EA H 0.638471 0.584615 0.546067 0.060 Uiso 1 1 calc R U . . . H5EB H 0.676918 0.625907 0.642395 0.060 Uiso 1 1 calc R U . . . C6E C 0.5336(8) 0.5544(6) 0.5791(7) 0.039(3) Uani 1 1 d D U . . . H6E H 0.483801 0.539562 0.525378 0.047 Uiso 1 1 calc R U . . . C7E C 0.5335(9) 0.4748(6) 0.5832(8) 0.043(3) Uani 1 1 d D U . . . H7E H 0.583453 0.491638 0.637681 0.052 Uiso 1 1 calc R U . . . C8E C 0.5487(12) 0.4191(7) 0.5183(10) 0.057(3) Uani 1 1 d D U . . . H8EA H 0.512162 0.412296 0.463567 0.068 Uiso 1 1 calc R U . . . H8EB H 0.613942 0.441771 0.531740 0.068 Uiso 1 1 calc R U . . . C9E C 0.5151(12) 0.3366(8) 0.5235(10) 0.057(3) Uani 1 1 d D U . . . H9EA H 0.567663 0.327678 0.549585 0.068 Uiso 1 1 calc R U . . . H9EB H 0.473485 0.290765 0.468554 0.068 Uiso 1 1 calc R U . . . C10E C 0.4635(10) 0.3426(8) 0.5754(9) 0.041(3) Uani 1 1 d D U . . . H10E H 0.506647 0.357986 0.632286 0.050 Uiso 1 1 calc R U . . . C11E C 0.4426(7) 0.4152(6) 0.5752(6) 0.041(3) Uani 1 1 d D U . . . C12E C 0.4275(11) 0.4589(7) 0.6462(8) 0.045(3) Uani 1 1 d D U . . . H12A H 0.476438 0.470783 0.698282 0.054 Uiso 1 1 calc R U . . . H12B H 0.368205 0.422948 0.639897 0.054 Uiso 1 1 calc R U . . . C13E C 0.4283(9) 0.5399(7) 0.6472(10) 0.046(3) Uani 1 1 d D U . . . H13A H 0.424031 0.568999 0.695571 0.055 Uiso 1 1 calc R U . . . H13B H 0.373314 0.526473 0.598723 0.055 Uiso 1 1 calc R U . . . C14E C 0.5149(8) 0.5985(6) 0.6481(7) 0.035(2) Uani 1 1 d D U . . . H14E H 0.567941 0.614118 0.700175 0.042 Uiso 1 1 calc R U . . . C15E C 0.5151(8) 0.6803(6) 0.6509(6) 0.035(2) Uani 1 1 d D U . . . C16E C 0.5167(10) 0.7273(6) 0.7316(7) 0.036(3) Uani 1 1 d D U . . . H16E H 0.560857 0.723624 0.775950 0.043 Uiso 1 1 calc R U . . . H16F H 0.455541 0.699565 0.726934 0.043 Uiso 1 1 calc R U . . . C17E C 0.5424(10) 0.8191(6) 0.7560(9) 0.040(3) Uani 1 1 d D U . . . H17E H 0.492092 0.823236 0.717888 0.049 Uiso 1 1 calc R U . . . H17F H 0.549208 0.845028 0.810998 0.049 Uiso 1 1 calc R U . . . C18E C 0.4285(9) 0.6666(10) 0.5789(8) 0.048(4) Uani 1 1 d D U . . . H18E H 0.375576 0.647877 0.588251 0.073 Uiso 1 1 calc R U . . . H18F H 0.416881 0.625456 0.528125 0.073 Uiso 1 1 calc R U . . . H18G H 0.438847 0.717886 0.575299 0.073 Uiso 1 1 calc R U . . . C19E C 0.3564(10) 0.3841(10) 0.4936(9) 0.063(4) Uani 1 1 d D U . . . H19A H 0.302071 0.348313 0.493451 0.094 Uiso 1 1 calc R U . . . H19B H 0.363516 0.353710 0.448331 0.094 Uiso 1 1 calc R U . . . H19C H 0.349538 0.430609 0.487911 0.094 Uiso 1 1 calc R U . . . F1F F 0.0599(10) 0.2028(7) -0.0359(8) 0.109(4) Uani 1 1 d D U . . . B1F B 0.1201(8) 0.2315(7) -0.0646(7) 0.073(5) Uani 1 1 d D U . . . F2F F 0.1518(9) 0.3144(6) -0.0391(8) 0.108(4) Uani 1 1 d D U . . . F3F F 0.1898(9) 0.2123(8) -0.0342(8) 0.126(5) Uani 1 1 d D U . . . F4F F 0.0712(8) 0.1906(7) -0.1487(6) 0.090(3) Uani 1 1 d D U . . . F1G F 0.1492(8) -0.1449(6) -0.5373(6) 0.067(3) Uani 1 1 d D U . . . B1G B 0.1187(7) -0.1502(7) -0.4807(7) 0.064(4) Uani 1 1 d D U . . . F2G F 0.1800(7) -0.1583(8) -0.4201(7) 0.102(4) Uani 1 1 d D U . . . F3G F 0.0305(7) -0.2136(6) -0.5136(7) 0.090(3) Uani 1 1 d D U . . . F4G F 0.1189(8) -0.0760(5) -0.4443(7) 0.084(3) Uani 1 1 d D U . . . B1H B 0.6925(11) 0.2045(13) 1.1961(15) 0.186(9) Uani 1 1 d D U . . . F1H F 0.6113(11) 0.1970(10) 1.1987(11) 0.132(5) Uani 1 1 d D U . . . F2H F 0.7001(14) 0.2333(14) 1.1397(12) 0.200(8) Uani 1 1 d D U . . . F3H F 0.7676(18) 0.2598(14) 1.2726(12) 0.222(9) Uani 1 1 d D U . . . F4H F 0.7026(19) 0.1350(14) 1.1658(17) 0.246(10) Uani 1 1 d D U . . . F1I F 0.9302(5) 1.1444(5) 1.4948(5) 0.046(2) Uani 1 1 d D U . . . B1I B 0.8671(8) 1.0625(6) 1.4562(7) 0.081(5) Uani 1 1 d D U . . . F2I F 0.7796(7) 1.0522(8) 1.4126(9) 0.131(5) Uani 1 1 d D U . . . F3I F 0.8918(8) 1.0178(6) 1.4059(6) 0.084(3) Uani 1 1 d D U . . . F4I F 0.8535(10) 1.0316(7) 1.5090(7) 0.099(4) Uani 1 1 d D U . . . O1Q O 0.0788(7) 0.0027(6) -0.3204(6) 0.050(3) Uani 1 1 d D U . . . O2Q O 0.2205(7) 0.1091(6) -0.1534(6) 0.052(3) Uani 1 1 d D U . . . O4Q O 0.7744(14) 0.2140(12) 1.4055(12) 0.120(6) Uani 1 1 d . U . . . 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 Pd01 0.0286(5) 0.0260(5) 0.0202(5) 0.0101(4) 0.0051(4) 0.0012(4) Pd02 0.0314(6) 0.0197(5) 0.0277(5) 0.0039(4) 0.0176(5) 0.0047(4) N1A 0.042(5) 0.028(4) 0.026(4) 0.018(4) 0.005(4) 0.005(4) O1A 0.064(5) 0.035(4) 0.048(4) 0.013(3) 0.023(4) 0.028(4) C45A 0.097(3) 0.097(3) 0.097(3) 0.0432(14) 0.0458(15) 0.0448(15) C46A 0.098(3) 0.097(3) 0.098(3) 0.0431(14) 0.0462(14) 0.0450(14) O2A 0.098(3) 0.098(3) 0.098(3) 0.0429(14) 0.0468(15) 0.0450(14) C47A 0.099(3) 0.099(3) 0.099(3) 0.043(2) 0.046(2) 0.046(2) O3A 0.045(4) 0.038(4) 0.023(4) 0.001(3) 0.012(3) 0.019(3) C48A 0.041(5) 0.042(5) 0.035(5) 0.015(4) 0.012(4) 0.020(4) C49A 0.035(5) 0.051(5) 0.041(5) 0.018(4) 0.026(4) 0.020(4) O4A 0.040(4) 0.060(5) 0.026(4) 0.017(4) 0.021(3) 0.029(4) C50A 0.055(8) 0.089(10) 0.017(6) 0.019(6) 0.026(6) 0.037(7) O5A 0.045(4) 0.043(4) 0.033(4) 0.011(3) 0.014(3) 0.018(3) C51A 0.057(2) 0.057(2) 0.056(2) 0.0257(11) 0.0264(12) 0.0265(12) C52A 0.0577(19) 0.0570(19) 0.0569(19) 0.0258(11) 0.0264(11) 0.0270(11) O6A 0.0586(19) 0.0575(19) 0.0576(19) 0.0258(11) 0.0260(11) 0.0275(11) C53A 0.060(2) 0.059(2) 0.059(2) 0.0256(17) 0.0264(17) 0.0280(17) O1B 0.044(4) 0.038(4) 0.052(4) 0.025(4) 0.023(4) 0.021(3) C45B 0.040(5) 0.034(5) 0.046(5) 0.019(4) 0.023(4) 0.019(4) C46B 0.035(5) 0.037(5) 0.040(5) 0.015(4) 0.021(4) 0.015(4) O2B 0.031(4) 0.037(4) 0.043(4) 0.018(4) 0.019(3) 0.016(3) C47B 0.043(7) 0.039(7) 0.044(7) 0.019(6) 0.017(6) 0.020(6) O3B 0.092(2) 0.092(2) 0.094(2) 0.0422(13) 0.0432(13) 0.0431(13) C48B 0.093(2) 0.093(2) 0.093(2) 0.0421(12) 0.0434(13) 0.0431(12) C49B 0.094(2) 0.093(2) 0.094(2) 0.0421(12) 0.0436(13) 0.0432(12) O4B 0.094(2) 0.094(2) 0.094(2) 0.0423(13) 0.0439(13) 0.0431(13) C50B 0.095(3) 0.095(3) 0.095(3) 0.0415(18) 0.0445(19) 0.0435(18) O5B 0.115(3) 0.115(3) 0.116(3) 0.0518(15) 0.0545(15) 0.0533(15) C51B 0.115(3) 0.115(3) 0.116(3) 0.0518(14) 0.0546(15) 0.0535(14) C52B 0.116(3) 0.116(3) 0.116(3) 0.0520(14) 0.0545(15) 0.0538(14) O6B 0.117(3) 0.116(3) 0.116(3) 0.0521(15) 0.0544(15) 0.0541(15) C53B 0.118(3) 0.117(3) 0.117(3) 0.053(2) 0.054(2) 0.055(2) O1C 0.104(3) 0.104(3) 0.103(3) 0.0463(14) 0.0495(14) 0.0474(14) C45C 0.104(3) 0.104(3) 0.104(3) 0.0466(13) 0.0493(13) 0.0480(13) C46C 0.105(3) 0.105(3) 0.105(3) 0.0470(13) 0.0496(13) 0.0480(13) O2C 0.105(3) 0.106(3) 0.105(3) 0.0472(13) 0.0498(14) 0.0479(14) C47C 0.106(3) 0.106(3) 0.106(3) 0.0479(19) 0.0499(19) 0.0477(19) O3C 0.126(3) 0.126(3) 0.125(3) 0.0562(15) 0.0599(16) 0.0576(16) C48C 0.127(3) 0.127(3) 0.126(3) 0.0566(15) 0.0599(16) 0.0583(15) C49C 0.128(3) 0.128(3) 0.128(3) 0.0572(15) 0.0601(16) 0.0588(15) O4C 0.129(3) 0.129(3) 0.129(3) 0.0575(15) 0.0601(16) 0.0592(16) C50C 0.130(3) 0.130(3) 0.130(3) 0.058(2) 0.060(2) 0.060(2) O5C 0.091(2) 0.091(2) 0.090(2) 0.0411(13) 0.0433(13) 0.0412(13) C51C 0.092(2) 0.092(2) 0.091(2) 0.0411(12) 0.0432(13) 0.0420(12) C52C 0.092(2) 0.093(2) 0.092(2) 0.0416(12) 0.0434(13) 0.0424(12) O6C 0.093(2) 0.093(2) 0.093(2) 0.0413(13) 0.0438(13) 0.0429(13) C53C 0.095(3) 0.094(3) 0.095(3) 0.0413(19) 0.0437(19) 0.0435(18) O1D 0.063(5) 0.079(5) 0.102(6) 0.058(4) 0.037(4) 0.038(4) C45D 0.132(4) 0.132(4) 0.133(4) 0.0593(18) 0.0622(18) 0.0610(18) C46D 0.133(4) 0.133(4) 0.133(4) 0.0594(17) 0.0622(18) 0.0614(17) O2D 0.133(4) 0.133(4) 0.133(4) 0.0594(17) 0.0621(18) 0.0617(18) C47D 0.133(4) 0.133(4) 0.133(4) 0.060(2) 0.062(2) 0.061(2) O3D 0.082(6) 0.082(5) 0.105(6) 0.058(5) 0.038(5) 0.042(4) C48D 0.129(4) 0.129(4) 0.129(4) 0.0576(18) 0.0601(18) 0.0599(18) C49D 0.129(4) 0.129(4) 0.129(4) 0.0578(17) 0.0605(18) 0.0599(18) O4D 0.129(4) 0.129(4) 0.129(4) 0.0580(17) 0.0606(18) 0.0598(18) C50D 0.130(4) 0.130(4) 0.129(4) 0.059(2) 0.060(2) 0.060(2) O5D 0.070(5) 0.059(5) 0.085(5) 0.047(4) 0.035(4) 0.026(4) C51D 0.103(3) 0.102(3) 0.103(3) 0.0463(15) 0.0481(15) 0.0473(15) C52D 0.103(3) 0.103(3) 0.103(3) 0.0465(14) 0.0479(15) 0.0476(15) O6D 0.104(3) 0.103(3) 0.104(3) 0.0468(15) 0.0476(15) 0.0478(15) C53D 0.104(3) 0.104(3) 0.104(3) 0.046(2) 0.047(2) 0.049(2) C1A 0.052(6) 0.029(5) 0.040(5) 0.013(4) 0.014(4) 0.010(4) N2A 0.044(5) 0.028(4) 0.034(5) 0.009(4) 0.025(4) 0.007(4) C2A 0.055(6) 0.032(5) 0.041(5) 0.017(4) 0.014(5) 0.011(4) C3A 0.054(6) 0.033(5) 0.036(5) 0.012(4) 0.012(4) 0.017(4) C4A 0.041(5) 0.030(4) 0.023(4) 0.011(4) 0.008(4) 0.014(4) C5A 0.038(5) 0.028(5) 0.018(4) 0.009(4) 0.002(4) 0.009(4) C6A 0.049(5) 0.027(4) 0.022(4) 0.006(3) 0.012(4) 0.016(4) C7A 0.046(5) 0.031(4) 0.025(4) 0.007(4) 0.008(4) 0.017(4) C8A 0.047(5) 0.036(5) 0.027(5) 0.012(4) 0.011(4) 0.013(4) C9A 0.047(6) 0.043(5) 0.035(5) 0.011(4) 0.012(4) 0.016(4) C10A 0.046(5) 0.042(5) 0.029(5) 0.018(4) 0.012(4) 0.015(4) C11A 0.049(5) 0.036(5) 0.030(5) 0.015(4) 0.013(4) 0.011(4) C12A 0.046(5) 0.033(4) 0.029(4) 0.012(4) 0.014(4) 0.013(4) C13A 0.048(5) 0.029(4) 0.021(4) 0.007(3) 0.012(4) 0.017(4) C14A 0.051(5) 0.034(4) 0.034(4) 0.010(4) 0.011(4) 0.027(4) C15A 0.056(6) 0.050(5) 0.033(5) 0.015(4) 0.018(4) 0.029(5) C16A 0.060(6) 0.058(6) 0.042(5) 0.021(5) 0.019(4) 0.035(5) C17A 0.060(6) 0.053(5) 0.037(5) 0.020(4) 0.020(4) 0.034(5) C18A 0.058(6) 0.045(5) 0.030(5) 0.017(4) 0.016(4) 0.029(4) C19A 0.056(5) 0.032(4) 0.027(4) 0.008(4) 0.014(4) 0.023(4) C20A 0.046(5) 0.030(4) 0.025(4) 0.008(4) 0.013(4) 0.016(4) C21A 0.044(5) 0.032(5) 0.028(5) 0.012(4) 0.007(4) 0.019(4) C22A 0.044(5) 0.029(4) 0.024(4) 0.008(4) 0.009(4) 0.017(4) C23A 0.043(5) 0.036(4) 0.024(4) 0.012(4) 0.013(4) 0.020(4) C24A 0.044(5) 0.038(4) 0.023(4) 0.008(4) 0.012(4) 0.020(4) C25A 0.047(5) 0.036(4) 0.030(4) 0.009(4) 0.017(4) 0.023(4) C26A 0.051(5) 0.034(4) 0.028(4) 0.013(4) 0.008(4) 0.019(4) C27A 0.052(5) 0.034(4) 0.019(4) 0.016(4) 0.014(4) 0.015(4) C28A 0.049(5) 0.039(5) 0.029(5) 0.019(4) 0.014(4) 0.015(4) C29A 0.053(6) 0.036(5) 0.029(5) 0.012(4) 0.018(4) 0.018(4) C30A 0.064(6) 0.036(5) 0.033(5) 0.011(4) 0.024(4) 0.017(4) C31A 0.064(6) 0.032(5) 0.032(5) 0.015(4) 0.022(4) 0.017(4) C32A 0.054(5) 0.038(5) 0.026(4) 0.016(4) 0.019(4) 0.014(4) C33A 0.052(5) 0.041(5) 0.023(4) 0.014(4) 0.018(4) 0.014(4) C34A 0.049(5) 0.045(5) 0.027(4) 0.013(4) 0.015(4) 0.018(4) C35A 0.054(6) 0.058(6) 0.047(6) 0.014(5) 0.008(5) 0.018(5) C36A 0.053(6) 0.072(6) 0.064(6) 0.016(5) 0.012(5) 0.029(5) C37A 0.058(6) 0.064(6) 0.069(6) 0.011(5) 0.005(5) 0.039(5) C38A 0.049(6) 0.047(5) 0.055(6) 0.011(5) 0.011(5) 0.028(5) C39A 0.050(5) 0.045(5) 0.031(5) 0.012(4) 0.011(4) 0.021(4) C40A 0.051(6) 0.034(5) 0.036(5) 0.016(4) 0.028(4) 0.012(4) C41A 0.063(6) 0.042(5) 0.039(5) 0.025(4) 0.029(4) 0.009(4) C42A 0.067(6) 0.048(5) 0.037(5) 0.021(4) 0.025(5) 0.015(5) C43A 0.051(5) 0.036(4) 0.027(4) 0.010(4) 0.026(4) 0.013(4) C44A 0.044(5) 0.030(5) 0.030(5) 0.014(4) 0.024(4) 0.009(4) C1B 0.040(5) 0.032(5) 0.033(5) 0.013(4) 0.018(4) 0.010(4) N1B 0.034(4) 0.034(4) 0.025(4) 0.015(4) 0.012(4) 0.009(4) C2B 0.042(5) 0.035(5) 0.032(5) 0.020(4) 0.020(4) 0.013(4) N2B 0.036(5) 0.030(4) 0.042(5) 0.011(4) 0.023(4) 0.014(4) C3B 0.036(5) 0.030(5) 0.033(5) 0.020(4) 0.012(4) 0.013(4) C4B 0.036(5) 0.029(4) 0.028(4) 0.017(4) 0.010(4) 0.012(4) C5B 0.033(5) 0.031(4) 0.025(4) 0.014(4) 0.016(4) 0.010(4) C6B 0.037(5) 0.031(4) 0.029(4) 0.024(4) 0.013(4) 0.010(4) C7B 0.042(5) 0.032(4) 0.026(4) 0.019(4) 0.011(4) 0.013(4) C8B 0.045(5) 0.028(4) 0.031(5) 0.016(4) 0.010(4) 0.015(4) C9B 0.052(5) 0.030(5) 0.034(5) 0.020(4) 0.010(4) 0.017(4) C10B 0.053(5) 0.038(5) 0.031(5) 0.019(4) 0.012(4) 0.021(4) C11B 0.046(5) 0.035(5) 0.033(5) 0.021(4) 0.019(4) 0.018(4) C12B 0.042(5) 0.033(4) 0.027(4) 0.016(4) 0.010(4) 0.016(4) C13B 0.037(5) 0.030(4) 0.027(4) 0.020(3) 0.014(4) 0.015(4) C14B 0.037(5) 0.032(4) 0.026(4) 0.012(4) 0.011(4) 0.014(4) C15B 0.030(5) 0.039(5) 0.032(5) 0.013(4) 0.007(4) 0.013(4) C16B 0.037(5) 0.041(5) 0.031(5) 0.005(4) 0.014(4) 0.016(4) C17B 0.044(5) 0.038(5) 0.032(5) 0.007(4) 0.015(4) 0.015(4) C18B 0.033(5) 0.035(5) 0.033(5) 0.016(4) 0.011(4) 0.014(4) C19B 0.036(5) 0.030(4) 0.031(4) 0.021(4) 0.013(4) 0.008(4) C20B 0.044(5) 0.035(4) 0.043(5) 0.022(4) 0.020(4) 0.024(4) C21B 0.051(5) 0.041(5) 0.053(5) 0.020(4) 0.030(4) 0.021(4) C22B 0.056(5) 0.047(5) 0.072(5) 0.035(4) 0.042(4) 0.026(4) C23B 0.070(5) 0.074(5) 0.097(6) 0.045(5) 0.050(5) 0.039(4) C24B 0.069(5) 0.067(5) 0.087(5) 0.049(4) 0.035(4) 0.034(4) C25B 0.043(5) 0.045(5) 0.054(5) 0.035(4) 0.026(4) 0.023(4) C26B 0.055(5) 0.042(5) 0.068(5) 0.028(4) 0.042(4) 0.027(4) C27B 0.046(5) 0.033(4) 0.068(5) 0.022(4) 0.038(4) 0.021(4) C28B 0.046(5) 0.036(5) 0.074(6) 0.026(5) 0.032(5) 0.019(4) C29B 0.047(6) 0.041(5) 0.070(6) 0.018(5) 0.031(5) 0.019(4) C30B 0.047(6) 0.046(5) 0.061(6) 0.017(5) 0.024(5) 0.024(5) C31B 0.042(5) 0.037(5) 0.062(6) 0.018(4) 0.026(5) 0.017(4) C32B 0.045(5) 0.031(4) 0.053(5) 0.020(4) 0.039(4) 0.020(4) C33B 0.050(5) 0.031(4) 0.051(5) 0.020(4) 0.036(4) 0.016(4) C34B 0.070(5) 0.039(5) 0.060(5) 0.024(4) 0.036(4) 0.026(4) C35B 0.085(7) 0.052(6) 0.066(6) 0.027(5) 0.037(5) 0.029(5) C36B 0.100(7) 0.063(6) 0.069(6) 0.030(5) 0.043(5) 0.031(5) C37B 0.101(7) 0.069(6) 0.076(6) 0.030(5) 0.046(5) 0.038(5) C38B 0.086(6) 0.056(6) 0.071(6) 0.029(5) 0.047(5) 0.035(5) C39B 0.071(5) 0.046(5) 0.067(5) 0.034(4) 0.039(4) 0.027(4) C40B 0.041(5) 0.033(5) 0.042(5) 0.012(4) 0.027(4) 0.014(4) C41B 0.046(5) 0.032(5) 0.048(5) 0.012(4) 0.029(4) 0.015(4) C42B 0.050(5) 0.035(5) 0.048(5) 0.015(4) 0.033(4) 0.018(4) C43B 0.049(5) 0.029(4) 0.050(5) 0.017(4) 0.031(4) 0.013(4) C44B 0.043(5) 0.024(4) 0.047(5) 0.016(4) 0.027(4) 0.014(4) C1C 0.033(5) 0.034(5) 0.031(5) 0.019(4) 0.012(4) 0.008(4) N1C 0.027(4) 0.038(4) 0.017(4) 0.016(3) 0.009(3) 0.006(3) C2C 0.032(5) 0.040(5) 0.032(5) 0.021(4) 0.014(4) 0.010(4) N2C 0.030(4) 0.034(4) 0.026(4) 0.006(4) 0.016(3) 0.015(4) C3C 0.030(5) 0.037(5) 0.036(5) 0.023(4) 0.014(4) 0.009(4) C4C 0.030(4) 0.036(4) 0.024(4) 0.014(4) 0.011(3) 0.013(4) C5C 0.025(4) 0.033(5) 0.026(4) 0.017(4) 0.013(4) 0.008(4) C6C 0.028(4) 0.034(4) 0.029(4) 0.008(4) 0.015(4) 0.011(4) C7C 0.029(4) 0.039(4) 0.030(4) 0.018(4) 0.014(4) 0.013(4) C8C 0.039(5) 0.049(5) 0.028(5) 0.022(4) 0.011(4) 0.013(4) C9C 0.040(5) 0.046(5) 0.037(5) 0.022(4) 0.017(4) 0.018(4) C10C 0.043(5) 0.054(5) 0.031(5) 0.014(4) 0.018(4) 0.020(4) C11C 0.039(5) 0.051(5) 0.028(5) 0.011(4) 0.016(4) 0.017(4) C12C 0.032(4) 0.043(5) 0.030(4) 0.012(4) 0.016(4) 0.019(4) C13C 0.035(5) 0.043(5) 0.035(5) 0.009(4) 0.015(4) 0.016(4) C14C 0.027(4) 0.037(4) 0.037(4) 0.011(4) 0.016(4) 0.016(4) C15C 0.033(5) 0.037(5) 0.041(5) 0.016(4) 0.022(4) 0.014(4) C16C 0.039(5) 0.034(5) 0.049(5) 0.010(4) 0.023(4) 0.015(4) C17C 0.038(5) 0.034(5) 0.043(5) 0.017(4) 0.022(4) 0.017(4) C18C 0.032(5) 0.031(5) 0.038(5) 0.014(4) 0.017(4) 0.014(4) C19C 0.027(4) 0.035(4) 0.033(4) 0.010(4) 0.014(4) 0.012(4) C20C 0.039(5) 0.049(5) 0.038(5) 0.010(4) 0.024(4) 0.022(4) C21C 0.038(5) 0.045(5) 0.024(5) 0.015(4) 0.020(4) 0.020(4) C22C 0.040(5) 0.054(5) 0.031(4) 0.015(4) 0.028(4) 0.017(4) C23C 0.063(5) 0.075(5) 0.055(5) 0.032(4) 0.039(4) 0.024(4) C24C 0.078(5) 0.089(6) 0.064(5) 0.029(5) 0.056(4) 0.030(5) C25C 0.064(5) 0.078(5) 0.067(5) 0.029(4) 0.048(4) 0.026(4) C26C 0.035(5) 0.045(5) 0.023(4) 0.015(4) 0.015(4) 0.013(4) C27C 0.030(4) 0.045(5) 0.028(4) 0.018(4) 0.017(4) 0.015(4) C28C 0.034(5) 0.049(5) 0.044(5) 0.026(4) 0.023(4) 0.018(4) C29C 0.049(6) 0.044(5) 0.057(6) 0.025(5) 0.025(5) 0.017(4) C30C 0.049(5) 0.042(5) 0.054(5) 0.014(4) 0.038(4) 0.020(4) C31C 0.043(5) 0.047(5) 0.042(5) 0.018(4) 0.026(4) 0.018(4) C32C 0.029(4) 0.050(5) 0.030(4) 0.013(4) 0.019(4) 0.017(4) C33C 0.031(4) 0.041(5) 0.028(4) 0.014(4) 0.017(3) 0.014(4) C34C 0.029(4) 0.040(4) 0.022(4) 0.011(4) 0.010(3) 0.014(4) C35C 0.027(5) 0.032(5) 0.021(4) 0.010(4) 0.007(4) 0.012(4) C36C 0.032(5) 0.036(5) 0.022(4) 0.009(4) 0.002(4) 0.015(4) C37C 0.031(5) 0.048(5) 0.030(5) 0.005(4) 0.008(4) 0.018(4) C38C 0.031(5) 0.045(5) 0.025(5) 0.008(4) 0.013(4) 0.018(4) C39C 0.028(4) 0.040(5) 0.023(4) 0.010(4) 0.011(3) 0.016(4) C40C 0.027(5) 0.030(5) 0.031(5) 0.008(4) 0.016(4) 0.010(4) C41C 0.027(5) 0.048(5) 0.032(5) 0.013(4) 0.017(4) 0.008(4) C42C 0.030(5) 0.040(5) 0.030(5) 0.007(4) 0.014(4) 0.013(4) C43C 0.028(4) 0.033(4) 0.032(4) 0.008(4) 0.018(4) 0.013(4) C44C 0.028(5) 0.037(5) 0.032(5) 0.011(4) 0.015(4) 0.007(4) N1D 0.027(4) 0.032(4) 0.024(4) 0.010(4) 0.005(3) 0.006(4) C1D 0.026(5) 0.029(5) 0.037(5) 0.015(4) 0.008(4) 0.003(4) N2D 0.036(4) 0.022(4) 0.029(4) 0.009(3) 0.020(4) 0.002(3) C2D 0.036(5) 0.031(5) 0.035(5) 0.013(4) 0.012(4) 0.003(4) C3D 0.036(5) 0.034(5) 0.032(5) 0.016(4) 0.008(4) 0.002(4) C4D 0.034(5) 0.029(4) 0.030(4) 0.012(4) 0.009(4) 0.007(4) C5D 0.030(5) 0.033(5) 0.028(5) 0.010(4) 0.010(4) 0.004(4) C6D 0.034(5) 0.034(4) 0.026(4) 0.016(4) 0.008(4) 0.006(4) C7D 0.034(5) 0.033(4) 0.029(4) 0.021(4) 0.015(4) 0.012(4) C8D 0.041(5) 0.041(5) 0.037(5) 0.024(4) 0.017(4) 0.017(4) C9D 0.044(5) 0.050(5) 0.044(5) 0.022(4) 0.024(4) 0.021(4) C10D 0.045(5) 0.045(5) 0.044(5) 0.023(4) 0.019(4) 0.023(4) C11D 0.035(5) 0.039(5) 0.033(5) 0.017(4) 0.010(4) 0.012(4) C12D 0.035(5) 0.031(4) 0.027(4) 0.017(4) 0.016(4) 0.010(4) C13D 0.037(5) 0.034(4) 0.029(4) 0.013(4) 0.019(4) 0.010(4) C14D 0.042(5) 0.040(5) 0.029(4) 0.016(4) 0.018(4) 0.011(4) C15D 0.059(6) 0.039(5) 0.043(5) 0.020(4) 0.024(4) 0.013(4) C16D 0.065(6) 0.047(5) 0.048(5) 0.022(4) 0.035(5) 0.013(5) C17D 0.066(6) 0.045(5) 0.045(5) 0.015(4) 0.032(5) 0.016(5) C18D 0.055(6) 0.038(5) 0.038(5) 0.014(4) 0.023(4) 0.013(4) C19D 0.040(5) 0.036(4) 0.026(4) 0.011(4) 0.014(4) 0.012(4) C20D 0.039(5) 0.037(4) 0.037(4) 0.021(4) 0.021(4) 0.013(4) C21D 0.037(5) 0.032(5) 0.023(4) 0.015(4) 0.014(4) 0.012(4) C22D 0.038(5) 0.037(5) 0.033(4) 0.018(4) 0.026(4) 0.013(4) C23D 0.055(5) 0.049(5) 0.062(5) 0.037(4) 0.029(4) 0.019(4) C24D 0.061(5) 0.065(5) 0.070(5) 0.048(4) 0.031(4) 0.025(4) C25D 0.053(5) 0.061(5) 0.064(5) 0.036(4) 0.026(4) 0.024(4) C26D 0.035(5) 0.032(4) 0.036(4) 0.016(4) 0.022(4) 0.011(4) C27D 0.035(4) 0.029(4) 0.033(4) 0.016(4) 0.023(4) 0.009(4) C28D 0.041(5) 0.029(5) 0.038(5) 0.016(4) 0.022(4) 0.015(4) C29D 0.043(5) 0.036(5) 0.038(5) 0.017(4) 0.023(4) 0.021(4) C30D 0.050(5) 0.030(5) 0.033(5) 0.013(4) 0.023(4) 0.017(4) C31D 0.042(5) 0.023(4) 0.028(4) 0.014(4) 0.016(4) 0.016(4) C32D 0.039(5) 0.024(4) 0.035(4) 0.014(3) 0.022(4) 0.011(4) C33D 0.040(5) 0.027(4) 0.034(4) 0.015(4) 0.017(4) 0.010(4) C34D 0.041(5) 0.031(4) 0.033(4) 0.010(4) 0.022(4) 0.012(4) C35D 0.043(5) 0.049(5) 0.041(5) 0.015(4) 0.029(4) 0.013(4) C36D 0.046(5) 0.056(6) 0.041(5) 0.014(4) 0.029(4) 0.017(4) C37D 0.044(5) 0.050(5) 0.047(5) 0.016(5) 0.023(4) 0.017(4) C38D 0.044(5) 0.035(5) 0.038(5) 0.013(4) 0.022(4) 0.011(4) C39D 0.038(5) 0.035(4) 0.033(4) 0.015(4) 0.023(4) 0.011(4) C40D 0.039(5) 0.020(5) 0.038(5) 0.011(4) 0.016(4) 0.002(4) C41D 0.040(5) 0.020(4) 0.041(5) 0.008(4) 0.017(4) 0.007(4) C42D 0.044(5) 0.026(5) 0.039(5) 0.014(4) 0.016(4) 0.012(4) C43D 0.041(5) 0.025(4) 0.033(4) 0.012(4) 0.020(4) 0.009(4) C44D 0.038(5) 0.025(4) 0.032(5) 0.012(4) 0.022(4) 0.009(4) C1E 0.041(5) 0.035(5) 0.041(5) 0.018(4) 0.012(4) 0.015(4) O1E 0.051(6) 0.029(5) 0.037(5) 0.011(4) 0.010(4) 0.006(4) C2E 0.035(5) 0.041(5) 0.038(5) 0.023(4) 0.019(4) 0.011(4) O2E 0.036(5) 0.038(5) 0.036(5) 0.016(4) 0.012(4) 0.018(4) C3E 0.039(5) 0.042(5) 0.039(5) 0.020(4) 0.028(4) 0.017(4) C4E 0.053(6) 0.050(5) 0.054(5) 0.023(4) 0.038(5) 0.016(4) C5E 0.052(5) 0.050(5) 0.053(5) 0.016(4) 0.039(4) 0.021(4) C6E 0.043(5) 0.041(5) 0.039(5) 0.015(4) 0.028(4) 0.020(4) C7E 0.043(5) 0.040(5) 0.045(5) 0.012(4) 0.024(4) 0.020(4) C8E 0.055(6) 0.049(5) 0.060(6) 0.012(5) 0.037(5) 0.019(5) C9E 0.054(6) 0.050(5) 0.059(6) 0.009(5) 0.032(5) 0.024(5) C10E 0.045(5) 0.038(5) 0.043(5) 0.014(4) 0.019(4) 0.025(4) C11E 0.041(5) 0.038(4) 0.041(5) 0.013(4) 0.020(4) 0.020(4) C12E 0.049(5) 0.039(5) 0.049(5) 0.013(4) 0.031(4) 0.021(4) C13E 0.050(5) 0.043(5) 0.049(5) 0.017(4) 0.030(4) 0.023(4) C14E 0.039(5) 0.039(4) 0.034(4) 0.015(4) 0.027(4) 0.018(4) C15E 0.035(4) 0.037(4) 0.035(4) 0.015(4) 0.020(4) 0.015(4) C16E 0.039(5) 0.036(5) 0.036(5) 0.013(4) 0.025(4) 0.015(4) C17E 0.046(5) 0.034(5) 0.037(5) 0.016(4) 0.021(4) 0.011(4) C18E 0.037(7) 0.046(7) 0.046(8) 0.018(6) 0.007(6) 0.018(6) C19E 0.040(8) 0.039(7) 0.068(9) 0.009(7) -0.002(7) 0.015(6) F1F 0.144(10) 0.123(9) 0.079(7) 0.058(7) 0.066(7) 0.054(8) B1F 0.074(7) 0.082(7) 0.074(7) 0.030(6) 0.038(6) 0.050(6) F2F 0.098(8) 0.079(7) 0.098(8) 0.031(7) 0.021(7) 0.019(6) F3F 0.102(9) 0.116(9) 0.123(10) 0.020(7) 0.030(7) 0.066(8) F4F 0.090(4) 0.094(4) 0.084(4) 0.039(2) 0.048(3) 0.035(2) F1G 0.094(7) 0.063(5) 0.088(6) 0.045(5) 0.065(6) 0.051(5) B1G 0.077(7) 0.071(7) 0.070(7) 0.038(6) 0.050(6) 0.039(6) F2G 0.102(4) 0.104(4) 0.102(4) 0.054(3) 0.048(3) 0.043(2) F3G 0.093(8) 0.081(7) 0.091(7) 0.034(6) 0.046(6) 0.035(6) F4G 0.112(8) 0.076(6) 0.076(6) 0.028(5) 0.068(6) 0.038(6) B1H 0.179(10) 0.182(11) 0.202(11) 0.068(8) 0.090(8) 0.105(8) F1H 0.113(9) 0.138(10) 0.162(11) 0.059(9) 0.070(8) 0.079(8) F2H 0.177(13) 0.199(14) 0.201(14) 0.041(10) 0.114(11) 0.079(11) F3H 0.199(14) 0.202(14) 0.240(15) 0.112(12) 0.054(11) 0.104(11) F4H 0.220(15) 0.221(15) 0.266(16) 0.073(12) 0.099(12) 0.118(12) F1I 0.046(5) 0.036(4) 0.054(5) 0.028(4) 0.022(4) 0.011(4) B1I 0.084(8) 0.074(7) 0.082(8) 0.030(6) 0.049(6) 0.027(6) F2I 0.091(9) 0.116(9) 0.122(10) 0.029(8) 0.021(8) 0.031(7) F3I 0.102(8) 0.050(5) 0.076(7) 0.016(5) 0.031(6) 0.031(5) F4I 0.131(9) 0.067(6) 0.111(8) 0.050(6) 0.068(7) 0.040(6) O1Q 0.037(6) 0.031(5) 0.059(6) 0.014(5) 0.012(5) 0.006(4) O2Q 0.040(6) 0.065(7) 0.054(6) 0.031(5) 0.028(5) 0.018(5) O4Q 0.118(6) 0.120(6) 0.120(6) 0.049(3) 0.055(3) 0.059(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd01 N1C 1.996(11) . ? Pd01 N1D 2.005(10) . ? Pd01 N1B 2.004(10) . ? Pd01 N1A 2.034(12) . ? Pd02 N2A 2.015(11) . ? Pd02 N2C 2.020(10) . ? Pd02 N2B 2.032(11) . ? Pd02 N2D 2.050(11) . ? N1A C5A 1.330(16) . ? N1A C1A 1.329(17) . ? O1A C25A 1.398(15) . ? O1A C45A 1.434(5) . ? C45A C46A 1.491(8) . ? C45A H45A 0.9700 . ? C45A H45B 0.9700 . ? C46A O2A 1.438(5) . ? C46A H46A 0.9700 . ? C46A H46B 0.9700 . ? O2A C47A 1.437(5) . ? C47A H47A 0.9600 . ? C47A H47B 0.9600 . ? C47A H47C 0.9600 . ? O3A C24A 1.388(14) . ? O3A C48A 1.437(5) . ? C48A C49A 1.490(8) . ? C48A H48A 0.9700 . ? C48A H48B 0.9700 . ? C49A O4A 1.435(5) . ? C49A H49A 0.9700 . ? C49A H49B 0.9700 . ? O4A C50A 1.434(5) . ? C50A H50A 0.9600 . ? C50A H50B 0.9600 . ? C50A H50C 0.9600 . ? O5A C23A 1.371(14) . ? O5A C51A 1.437(5) . ? C51A C52A 1.491(8) . ? C51A H51A 0.9700 . ? C51A H51B 0.9700 . ? C52A O6A 1.435(5) . ? C52A H52A 0.9700 . ? C52A H52B 0.9700 . ? O6A C53A 1.435(5) . ? C53A H53A 0.9600 . ? C53A H53B 0.9600 . ? C53A H53C 0.9600 . ? O1B C25B 1.413(15) . ? O1B C45B 1.436(5) . ? C45B C46B 1.493(8) . ? C45B H45C 0.9700 . ? C45B H45D 0.9700 . ? C46B O2B 1.433(5) . ? C46B H46C 0.9700 . ? C46B H46D 0.9700 . ? O2B C47B 1.435(5) . ? C47B H47D 0.9600 . ? C47B H47E 0.9600 . ? C47B H47F 0.9600 . ? O3B C48B 1.436(5) . ? O3B C24B 1.45(2) . ? C48B C49B 1.491(8) . ? C48B H48C 0.9700 . ? C48B H48D 0.9700 . ? C49B O4B 1.436(5) . ? C49B H49C 0.9700 . ? C49B H49D 0.9700 . ? O4B C50B 1.436(5) . ? C50B H50D 0.9600 . ? C50B H50E 0.9600 . ? C50B H50F 0.9600 . ? O5B C23B 1.40(2) . ? O5B C51B 1.435(5) . ? C51B C52B 1.489(8) . ? C51B H51C 0.9700 . ? C51B H51D 0.9700 . ? C52B O6B 1.434(5) . ? C52B H52C 0.9700 . ? C52B H52D 0.9700 . ? O6B C53B 1.434(5) . ? C53B H53D 0.9600 . ? C53B H53E 0.9600 . ? C53B H53F 0.9600 . ? O1C C25C 1.36(2) . ? O1C C45C 1.435(5) . ? C45C C46C 1.494(8) . ? C45C H45E 0.9700 . ? C45C H45F 0.9700 . ? C46C O2C 1.435(5) . ? C46C H46E 0.9700 . ? C46C H46F 0.9700 . ? O2C C47C 1.437(5) . ? C47C H47G 0.9600 . ? C47C H47H 0.9600 . ? C47C H47I 0.9600 . ? O3C C24C 1.34(2) . ? O3C C48C 1.433(5) . ? C48C C49C 1.491(8) . ? C48C H48E 0.9700 . ? C48C H48F 0.9700 . ? C49C O4C 1.435(5) . ? C49C H49E 0.9700 . ? C49C H49F 0.9700 . ? O4C C50C 1.437(5) . ? C50C H50G 0.9600 . ? C50C H50H 0.9600 . ? C50C H50I 0.9600 . ? O5C C23C 1.40(2) . ? O5C C51C 1.438(5) . ? C51C C52C 1.494(8) . ? C51C H51E 0.9700 . ? C51C H51F 0.9700 . ? C52C O6C 1.436(5) . ? C52C H52E 0.9700 . ? C52C H52F 0.9700 . ? O6C C53C 1.436(5) . ? C53C H53G 0.9600 . ? C53C H53H 0.9600 . ? C53C H53I 0.9600 . ? O1D C25D 1.42(2) . ? O1D C45D 1.434(5) . ? C45D C46D 1.495(8) . ? C45D H45G 0.9700 . ? C45D H45H 0.9700 . ? C46D O2D 1.436(5) . ? C46D H46G 0.9700 . ? C46D H46H 0.9700 . ? O2D C47D 1.436(5) . ? C47D H47J 0.9600 . ? C47D H47K 0.9600 . ? C47D H47L 0.9600 . ? O3D C24D 1.352(19) . ? O3D C48D 1.434(5) . ? C48D C49D 1.494(8) . ? C48D H48G 0.9700 . ? C48D H48H 0.9700 . ? C49D O4D 1.434(5) . ? C49D H49G 0.9700 . ? C49D H49H 0.9700 . ? O4D C50D 1.437(5) . ? C50D H50J 0.9600 . ? C50D H50K 0.9600 . ? C50D H50L 0.9600 . ? O5D C23D 1.368(17) . ? O5D C51D 1.436(5) . ? C51D C52D 1.490(8) . ? C51D H51G 0.9700 . ? C51D H51H 0.9700 . ? C52D O6D 1.435(5) . ? C52D H52G 0.9700 . ? C52D H52H 0.9700 . ? O6D C53D 1.433(5) . ? C53D H53J 0.9600 . ? C53D H53K 0.9600 . ? C53D H53L 0.9600 . ? C1A C2A 1.373(8) . ? C1A H1A 0.9300 . ? N2A C44A 1.329(15) . ? N2A C40A 1.364(16) . ? C2A C3A 1.381(8) . ? C2A H2A 0.9300 . ? C3A C4A 1.377(8) . ? C3A H3A 0.9300 . ? C4A C5A 1.384(8) . ? C4A C6A 1.501(8) . ? C5A H5A 0.9300 . ? C6A C7A 1.394(7) . ? C6A C19A 1.426(18) . ? C7A C8A 1.399(7) . ? C7A C12A 1.472(17) . ? C8A C9A 1.388(7) . ? C8A H8A 0.9300 . ? C9A C10A 1.390(7) . ? C9A H9A 0.9300 . ? C10A C11A 1.390(7) . ? C10A H10A 0.9300 . ? C11A C12A 1.397(7) . ? C11A H11A 0.9300 . ? C12A C13A 1.400(7) . ? C13A C14A 1.401(7) . ? C13A C20A 1.502(8) . ? C14A C15A 1.398(8) . ? C14A C19A 1.438(19) . ? C15A C16A 1.393(7) . ? C15A H15A 0.9300 . ? C16A C17A 1.396(8) . ? C16A H16A 0.9300 . ? C17A C18A 1.392(8) . ? C17A H17A 0.9300 . ? C18A C19A 1.406(7) . ? C18A H18A 0.9300 . ? C20A C21A 1.400(8) . ? C20A C25A 1.398(16) . ? C21A C22A 1.393(8) . ? C21A H21A 0.9300 . ? C22A C23A 1.395(8) . ? C22A C26A 1.499(8) . ? C23A C24A 1.394(8) . ? C24A C25A 1.394(8) . ? C26A C27A 1.395(7) . ? C26A C39A 1.420(19) . ? C27A C28A 1.402(7) . ? C27A C32A 1.461(16) . ? C28A C29A 1.398(7) . ? C28A H28A 0.9300 . ? C29A C30A 1.402(7) . ? C29A H29A 0.9300 . ? C30A C31A 1.395(8) . ? C30A H30A 0.9300 . ? C31A C32A 1.404(7) . ? C31A H31A 0.9300 . ? C32A C33A 1.397(7) . ? C33A C34A 1.395(7) . ? C33A C43A 1.497(8) . ? C34A C35A 1.401(8) . ? C34A C39A 1.456(19) . ? C35A C36A 1.391(8) . ? C35A H35A 0.9300 . ? C36A C37A 1.392(8) . ? C36A H36A 0.9300 . ? C37A C38A 1.394(8) . ? C37A H37A 0.9300 . ? C38A C39A 1.401(8) . ? C38A H38A 0.9300 . ? C40A C41A 1.385(8) . ? C40A H40A 0.9300 . ? C41A C42A 1.380(8) . ? C41A H41A 0.9300 . ? C42A C43A 1.387(8) . ? C42A H42A 0.9300 . ? C43A C44A 1.379(8) . ? C44A H44A 0.9300 . ? C1B N1B 1.356(16) . ? C1B C2B 1.381(8) . ? C1B H1B 0.9300 . ? N1B C5B 1.324(16) . ? C2B C3B 1.379(8) . ? C2B H2B 0.9300 . ? N2B C44B 1.313(15) . ? N2B C40B 1.317(16) . ? C3B C4B 1.387(7) . ? C3B H3B 0.9300 . ? C4B C5B 1.382(7) . ? C4B C6B 1.502(8) . ? C5B H5B 0.9300 . ? C6B C7B 1.393(7) . ? C6B C19B 1.420(16) . ? C7B C8B 1.403(7) . ? C7B C12B 1.457(17) . ? C8B C9B 1.391(7) . ? C8B H8B 0.9300 . ? C9B C10B 1.395(7) . ? C9B H9B 0.9300 . ? C10B C11B 1.390(7) . ? C10B H10B 0.9300 . ? C11B C12B 1.398(7) . ? C11B H11B 0.9300 . ? C12B C13B 1.393(7) . ? C13B C14B 1.394(7) . ? C13B C20B 1.495(8) . ? C14B C15B 1.405(7) . ? C14B C19B 1.440(17) . ? C15B C16B 1.385(7) . ? C15B H15B 0.9300 . ? C16B C17B 1.392(7) . ? C16B H16B 0.9300 . ? C17B C18B 1.390(7) . ? C17B H17B 0.9300 . ? C18B C19B 1.398(7) . ? C18B H18B 0.9300 . ? C20B C25B 1.394(17) . ? C20B C21B 1.398(8) . ? C21B C22B 1.393(8) . ? C21B H21B 0.9300 . ? C22B C23B 1.396(8) . ? C22B C26B 1.511(8) . ? C23B C24B 1.395(8) . ? C24B C25B 1.391(8) . ? C26B C27B 1.395(8) . ? C26B C39B 1.42(2) . ? C27B C28B 1.399(8) . ? C27B C32B 1.456(16) . ? C28B C29B 1.390(8) . ? C28B H28B 0.9300 . ? C29B C30B 1.400(8) . ? C29B H29B 0.9300 . ? C30B C31B 1.395(8) . ? C30B H30B 0.9300 . ? C31B C32B 1.403(7) . ? C31B H31B 0.9300 . ? C32B C33B 1.407(7) . ? C33B C34B 1.403(7) . ? C33B C43B 1.501(8) . ? C34B C35B 1.400(8) . ? C34B C39B 1.45(2) . ? C35B C36B 1.396(8) . ? C35B H35B 0.9300 . ? C36B C37B 1.395(8) . ? C36B H36B 0.9300 . ? C37B C38B 1.389(8) . ? C37B H37B 0.9300 . ? C38B C39B 1.399(8) . ? C38B H38B 0.9300 . ? C40B C41B 1.376(8) . ? C40B H40B 0.9300 . ? C41B C42B 1.378(8) . ? C41B H41B 0.9300 . ? C42B C43B 1.381(8) . ? C42B H42B 0.9300 . ? C43B C44B 1.388(8) . ? C44B H44B 0.9300 . ? C1C N1C 1.350(17) . ? C1C C2C 1.380(8) . ? C1C H1C 0.9300 . ? N1C C5C 1.389(15) . ? C2C C3C 1.383(8) . ? C2C H2C 0.9300 . ? N2C C40C 1.324(16) . ? N2C C44C 1.362(15) . ? C3C C4C 1.386(7) . ? C3C H3C 0.9300 . ? C4C C5C 1.379(7) . ? C4C C6C 1.501(8) . ? C5C H5C 0.9300 . ? C6C C7C 1.396(7) . ? C6C C19C 1.417(16) . ? C7C C8C 1.404(7) . ? C7C C12C 1.470(16) . ? C8C C9C 1.393(7) . ? C8C H8C 0.9300 . ? C9C C10C 1.400(8) . ? C9C H9C 0.9300 . ? C10C C11C 1.391(8) . ? C10C H10C 0.9300 . ? C11C C12C 1.406(7) . ? C11C H11C 0.9300 . ? C12C C13C 1.403(7) . ? C13C C14C 1.399(7) . ? C13C C20C 1.505(8) . ? C14C C15C 1.398(7) . ? C14C C19C 1.463(16) . ? C15C C16C 1.393(7) . ? C15C H15C 0.9300 . ? C16C C17C 1.393(7) . ? C16C H16C 0.9300 . ? C17C C18C 1.390(7) . ? C17C H17C 0.9300 . ? C18C C19C 1.397(7) . ? C18C H18C 0.9300 . ? C20C C21C 1.395(8) . ? C20C C25C 1.407(19) . ? C21C C22C 1.394(8) . ? C21C H21C 0.9300 . ? C22C C23C 1.394(8) . ? C22C C26C 1.501(8) . ? C23C C24C 1.389(8) . ? C24C C25C 1.394(9) . ? C26C C27C 1.399(7) . ? C26C C39C 1.408(16) . ? C27C C28C 1.404(7) . ? C27C C32C 1.461(15) . ? C28C C29C 1.390(7) . ? C28C H28C 0.9300 . ? C29C C30C 1.401(7) . ? C29C H29C 0.9300 . ? C30C C31C 1.391(7) . ? C30C H30C 0.9300 . ? C31C C32C 1.397(7) . ? C31C H31C 0.9300 . ? C32C C33C 1.397(7) . ? C33C C34C 1.402(7) . ? C33C C43C 1.501(8) . ? C34C C35C 1.402(7) . ? C34C C39C 1.466(16) . ? C35C C36C 1.388(7) . ? C35C H35C 0.9300 . ? C36C C37C 1.403(7) . ? C36C H36C 0.9300 . ? C37C C38C 1.392(8) . ? C37C H37C 0.9300 . ? C38C C39C 1.401(7) . ? C38C H38C 0.9300 . ? C40C C41C 1.378(8) . ? C40C H40C 0.9300 . ? C41C C42C 1.386(7) . ? C41C H41C 0.9300 . ? C42C C43C 1.375(8) . ? C42C H42C 0.9300 . ? C43C C44C 1.374(7) . ? C44C H44C 0.9300 . ? N1D C5D 1.334(16) . ? N1D C1D 1.344(15) . ? C1D C2D 1.375(8) . ? C1D H1D 0.9300 . ? N2D C40D 1.350(16) . ? N2D C44D 1.356(16) . ? C2D C3D 1.385(8) . ? C2D H2D 0.9300 . ? C3D C4D 1.381(7) . ? C3D H3D 0.9300 . ? C4D C5D 1.376(8) . ? C4D C6D 1.501(8) . ? C5D H5D 0.9300 . ? C6D C7D 1.394(7) . ? C6D C19D 1.433(16) . ? C7D C8D 1.399(7) . ? C7D C12D 1.464(15) . ? C8D C9D 1.390(7) . ? C8D H8D 0.9300 . ? C9D C10D 1.399(7) . ? C9D H9D 0.9300 . ? C10D C11D 1.389(7) . ? C10D H10D 0.9300 . ? C11D C12D 1.393(7) . ? C11D H11D 0.9300 . ? C12D C13D 1.397(7) . ? C13D C14D 1.401(7) . ? C13D C20D 1.505(8) . ? C14D C15D 1.403(7) . ? C14D C19D 1.433(17) . ? C15D C16D 1.392(8) . ? C15D H15D 0.9300 . ? C16D C17D 1.401(8) . ? C16D H16D 0.9300 . ? C17D C18D 1.395(7) . ? C17D H17D 0.9300 . ? C18D C19D 1.402(7) . ? C18D H18D 0.9300 . ? C20D C25D 1.33(2) . ? C20D C21D 1.390(8) . ? C21D C22D 1.397(8) . ? C21D H21D 0.9300 . ? C22D C23D 1.394(8) . ? C22D C26D 1.495(8) . ? C23D C24D 1.391(8) . ? C24D C25D 1.394(8) . ? C26D C27D 1.395(7) . ? C26D C39D 1.418(16) . ? C27D C28D 1.408(7) . ? C27D C32D 1.435(16) . ? C28D C29D 1.387(7) . ? C28D H28D 0.9300 . ? C29D C30D 1.395(7) . ? C29D H29D 0.9300 . ? C30D C31D 1.399(7) . ? C30D H30D 0.9300 . ? C31D C32D 1.403(7) . ? C31D H31D 0.9300 . ? C32D C33D 1.396(7) . ? C33D C34D 1.400(7) . ? C33D C43D 1.502(8) . ? C34D C35D 1.398(7) . ? C34D C39D 1.435(17) . ? C35D C36D 1.382(7) . ? C35D H35D 0.9300 . ? C36D C37D 1.390(8) . ? C36D H36D 0.9300 . ? C37D C38D 1.384(7) . ? C37D H37D 0.9300 . ? C38D C39D 1.402(7) . ? C38D H38D 0.9300 . ? C40D C41D 1.375(8) . ? C40D H40D 0.9300 . ? C41D C42D 1.380(8) . ? C41D H41D 0.9300 . ? C42D C43D 1.379(7) . ? C42D H42D 0.9300 . ? C43D C44D 1.376(8) . ? C44D H44D 0.9300 . ? C1E O1E 1.251(16) . ? C1E C2E 1.42(2) . ? C1E C17E 1.509(19) . ? C2E C3E 1.323(18) . ? C2E H2E 0.9300 . ? O2E C10E 1.421(16) . ? O2E H2E1 0.8200 . ? C3E C4E 1.482(19) . ? C3E C15E 1.558(17) . ? C4E C5E 1.531(8) . ? C4E H4EA 0.9700 . ? C4E H4EB 0.9700 . ? C5E C6E 1.530(8) . ? C5E H5EA 0.9700 . ? C5E H5EB 0.9700 . ? C6E C14E 1.535(8) . ? C6E C7E 1.535(8) . ? C6E H6E 0.9800 . ? C7E C11E 1.532(8) . ? C7E C8E 1.534(8) . ? C7E H7E 0.9800 . ? C8E C9E 1.532(8) . ? C8E H8EA 0.9700 . ? C8E H8EB 0.9700 . ? C9E C10E 1.539(8) . ? C9E H9EA 0.9700 . ? C9E H9EB 0.9700 . ? C10E C11E 1.531(8) . ? C10E H10E 0.9800 . ? C11E C12E 1.522(8) . ? C11E C19E 1.530(8) . ? C12E C13E 1.527(8) . ? C12E H12A 0.9700 . ? C12E H12B 0.9700 . ? C13E C14E 1.537(8) . ? C13E H13A 0.9700 . ? C13E H13B 0.9700 . ? C14E C15E 1.538(8) . ? C14E H14E 0.9800 . ? C15E C16E 1.529(8) . ? C15E C18E 1.535(8) . ? C16E C17E 1.532(8) . ? C16E H16E 0.9700 . ? C16E H16F 0.9700 . ? C17E H17E 0.9700 . ? C17E H17F 0.9700 . ? C18E H18E 0.9600 . ? C18E H18F 0.9600 . ? C18E H18G 0.9600 . ? C19E H19A 0.9600 . ? C19E H19B 0.9600 . ? C19E H19C 0.9600 . ? F1F B1F 1.363(8) . ? B1F F2F 1.356(8) . ? B1F F3F 1.357(8) . ? B1F F4F 1.361(8) . ? F1G B1G 1.366(8) . ? B1G F2G 1.371(8) . ? B1G F4G 1.373(8) . ? B1G F3G 1.375(8) . ? B1H F4H 1.368(8) . ? B1H F2H 1.371(9) . ? B1H F1H 1.373(8) . ? B1H F3H 1.374(9) . ? F1I B1I 1.362(8) . ? B1I F4I 1.356(8) . ? B1I F3I 1.359(8) . ? B1I F2I 1.368(8) . ? 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 N1C Pd01 N1D 87.2(4) . . ? N1C Pd01 N1B 91.5(4) . . ? N1D Pd01 N1B 178.7(5) . . ? N1C Pd01 N1A 178.7(4) . . ? N1D Pd01 N1A 92.5(4) . . ? N1B Pd01 N1A 88.7(4) . . ? N2A Pd02 N2C 177.8(5) . . ? N2A Pd02 N2B 90.3(5) . . ? N2C Pd02 N2B 88.0(5) . . ? N2A Pd02 N2D 89.3(5) . . ? N2C Pd02 N2D 92.3(4) . . ? N2B Pd02 N2D 177.2(4) . . ? C5A N1A C1A 119.5(12) . . ? C5A N1A Pd01 117.2(7) . . ? C1A N1A Pd01 123.2(10) . . ? C25A O1A C45A 108.2(12) . . ? O1A C45A C46A 110.4(13) . . ? O1A C45A H45A 109.6 . . ? C46A C45A H45A 109.6 . . ? O1A C45A H45B 109.6 . . ? C46A C45A H45B 109.6 . . ? H45A C45A H45B 108.1 . . ? O2A C46A C45A 105.3(13) . . ? O2A C46A H46A 110.7 . . ? C45A C46A H46A 110.7 . . ? O2A C46A H46B 110.7 . . ? C45A C46A H46B 110.7 . . ? H46A C46A H46B 108.8 . . ? C47A O2A C46A 102.1(13) . . ? 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 . . ? C24A O3A C48A 114.8(9) . . ? O3A C48A C49A 107.0(8) . . ? O3A C48A H48A 110.3 . . ? C49A C48A H48A 110.3 . . ? O3A C48A H48B 110.3 . . ? C49A C48A H48B 110.3 . . ? H48A C48A H48B 108.6 . . ? O4A C49A C48A 108.0(8) . . ? O4A C49A H49A 110.1 . . ? C48A C49A H49A 110.1 . . ? O4A C49A H49B 110.1 . . ? C48A C49A H49B 110.1 . . ? H49A C49A H49B 108.4 . . ? C50A O4A C49A 113.0(9) . . ? 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 . . ? C23A O5A C51A 109.9(11) . . ? O5A C51A C52A 113.9(11) . . ? O5A C51A H51A 108.8 . . ? C52A C51A H51A 108.8 . . ? O5A C51A H51B 108.8 . . ? C52A C51A H51B 108.8 . . ? H51A C51A H51B 107.7 . . ? O6A C52A C51A 109.8(10) . . ? O6A C52A H52A 109.7 . . ? C51A C52A H52A 109.7 . . ? O6A C52A H52B 109.7 . . ? C51A C52A H52B 109.7 . . ? H52A C52A H52B 108.2 . . ? C53A O6A C52A 113.8(10) . . ? 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 . . ? C25B O1B C45B 116.0(9) . . ? O1B C45B C46B 109.4(9) . . ? O1B C45B H45C 109.8 . . ? C46B C45B H45C 109.8 . . ? O1B C45B H45D 109.8 . . ? C46B C45B H45D 109.8 . . ? H45C C45B H45D 108.2 . . ? O2B C46B C45B 110.5(9) . . ? O2B C46B H46C 109.5 . . ? C45B C46B H46C 109.5 . . ? O2B C46B H46D 109.5 . . ? C45B C46B H46D 109.5 . . ? H46C C46B H46D 108.1 . . ? C46B O2B C47B 111.0(8) . . ? 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 . . ? C48B O3B C24B 118.9(16) . . ? O3B C48B C49B 111.9(14) . . ? O3B C48B H48C 109.2 . . ? C49B C48B H48C 109.2 . . ? O3B C48B H48D 109.2 . . ? C49B C48B H48D 109.2 . . ? H48C C48B H48D 107.9 . . ? O4B C49B C48B 112.0(14) . . ? O4B C49B H49C 109.2 . . ? C48B C49B H49C 109.2 . . ? O4B C49B H49D 109.2 . . ? C48B C49B H49D 109.2 . . ? H49C C49B H49D 107.9 . . ? C50B O4B C49B 118.1(14) . . ? 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 . . ? C23B O5B C51B 120.0(18) . . ? O5B C51B C52B 107.3(15) . . ? O5B C51B H51C 110.2 . . ? C52B C51B H51C 110.2 . . ? O5B C51B H51D 110.2 . . ? C52B C51B H51D 110.2 . . ? H51C C51B H51D 108.5 . . ? O6B C52B C51B 115.8(16) . . ? O6B C52B H52C 108.3 . . ? C51B C52B H52C 108.3 . . ? O6B C52B H52D 108.3 . . ? C51B C52B H52D 108.3 . . ? H52C C52B H52D 107.4 . . ? C53B O6B C52B 118.3(16) . . ? 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 . . ? C25C O1C C45C 120.3(16) . . ? O1C C45C C46C 106.6(15) . . ? O1C C45C H45E 110.4 . . ? C46C C45C H45E 110.4 . . ? O1C C45C H45F 110.4 . . ? C46C C45C H45F 110.4 . . ? H45E C45C H45F 108.6 . . ? O2C C46C C45C 111.6(15) . . ? O2C C46C H46E 109.3 . . ? C45C C46C H46E 109.3 . . ? O2C C46C H46F 109.3 . . ? C45C C46C H46F 109.3 . . ? H46E C46C H46F 108.0 . . ? C46C O2C C47C 108.5(14) . . ? 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 . . ? C24C O3C C48C 109(2) . . ? O3C C48C C49C 110.7(17) . . ? O3C C48C H48E 109.5 . . ? C49C C48C H48E 109.5 . . ? O3C C48C H48F 109.5 . . ? C49C C48C H48F 109.5 . . ? H48E C48C H48F 108.1 . . ? O4C C49C C48C 109.2(16) . . ? O4C C49C H49E 109.8 . . ? C48C C49C H49E 109.8 . . ? O4C C49C H49F 109.8 . . ? C48C C49C H49F 109.8 . . ? H49E C49C H49F 108.3 . . ? C49C O4C C50C 122.2(18) . . ? O4C C50C H50G 109.5 . . ? O4C C50C H50H 109.5 . . ? H50G C50C H50H 109.5 . . ? O4C C50C H50I 109.5 . . ? H50G C50C H50I 109.5 . . ? H50H C50C H50I 109.5 . . ? C23C O5C C51C 117.7(15) . . ? O5C C51C C52C 113.3(14) . . ? O5C C51C H51E 108.9 . . ? C52C C51C H51E 108.9 . . ? O5C C51C H51F 108.9 . . ? C52C C51C H51F 108.9 . . ? H51E C51C H51F 107.7 . . ? O6C C52C C51C 109.2(14) . . ? O6C C52C H52E 109.8 . . ? C51C C52C H52E 109.8 . . ? O6C C52C H52F 109.8 . . ? C51C C52C H52F 109.8 . . ? H52E C52C H52F 108.3 . . ? C53C O6C C52C 109.3(13) . . ? 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 . . ? C25D O1D C45D 123.9(15) . . ? O1D C45D C46D 106.1(14) . . ? O1D C45D H45G 110.5 . . ? C46D C45D H45G 110.5 . . ? O1D C45D H45H 110.5 . . ? C46D C45D H45H 110.5 . . ? H45G C45D H45H 108.7 . . ? O2D C46D C45D 101.4(14) . . ? O2D C46D H46G 111.5 . . ? C45D C46D H46G 111.5 . . ? O2D C46D H46H 111.5 . . ? C45D C46D H46H 111.5 . . ? H46G C46D H46H 109.3 . . ? C47D O2D C46D 112.5(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 . . ? C24D O3D C48D 117.0(16) . . ? O3D C48D C49D 103.1(13) . . ? O3D C48D H48G 111.1 . . ? C49D C48D H48G 111.1 . . ? O3D C48D H48H 111.1 . . ? C49D C48D H48H 111.1 . . ? H48G C48D H48H 109.1 . . ? O4D C49D C48D 107.5(15) . . ? O4D C49D H49G 110.2 . . ? C48D C49D H49G 110.2 . . ? O4D C49D H49H 110.2 . . ? C48D C49D H49H 110.2 . . ? H49G C49D H49H 108.5 . . ? C49D O4D C50D 111.0(16) . . ? 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 . . ? C23D O5D C51D 113.2(14) . . ? O5D C51D C52D 110.3(14) . . ? O5D C51D H51G 109.6 . . ? C52D C51D H51G 109.6 . . ? O5D C51D H51H 109.6 . . ? C52D C51D H51H 109.6 . . ? H51G C51D H51H 108.1 . . ? O6D C52D C51D 109.5(15) . . ? O6D C52D H52G 109.8 . . ? C51D C52D H52G 109.8 . . ? O6D C52D H52H 109.8 . . ? C51D C52D H52H 109.8 . . ? H52G C52D H52H 108.2 . . ? C53D O6D C52D 117.3(15) . . ? 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 . . ? N1A C1A C2A 122.5(14) . . ? N1A C1A H1A 118.7 . . ? C2A C1A H1A 118.7 . . ? C44A N2A C40A 119.2(10) . . ? C44A N2A Pd02 120.7(8) . . ? C40A N2A Pd02 120.1(8) . . ? C1A C2A C3A 116.5(13) . . ? C1A C2A H2A 121.7 . . ? C3A C2A H2A 121.7 . . ? C4A C3A C2A 122.7(12) . . ? C4A C3A H3A 118.6 . . ? C2A C3A H3A 118.6 . . ? C3A C4A C5A 115.6(10) . . ? C3A C4A C6A 127.6(9) . . ? C5A C4A C6A 116.7(9) . . ? N1A C5A C4A 123.1(10) . . ? N1A C5A H5A 118.5 . . ? C4A C5A H5A 118.5 . . ? C7A C6A C19A 120.5(9) . . ? C7A C6A C4A 117.2(10) . . ? C19A C6A C4A 122.2(9) . . ? C6A C7A C8A 122.7(11) . . ? C6A C7A C12A 118.2(9) . . ? C8A C7A C12A 119.1(9) . . ? C9A C8A C7A 121.2(11) . . ? C9A C8A H8A 119.4 . . ? C7A C8A H8A 119.4 . . ? C8A C9A C10A 120.0(12) . . ? C8A C9A H9A 120.0 . . ? C10A C9A H9A 120.0 . . ? C9A C10A C11A 120.3(12) . . ? C9A C10A H10A 119.8 . . ? C11A C10A H10A 119.8 . . ? C10A C11A C12A 122.2(11) . . ? C10A C11A H11A 118.9 . . ? C12A C11A H11A 118.9 . . ? C11A C12A C13A 123.7(10) . . ? C11A C12A C7A 116.9(9) . . ? C13A C12A C7A 119.4(9) . . ? C12A C13A C14A 122.8(9) . . ? C12A C13A C20A 118.0(10) . . ? C14A C13A C20A 119.1(10) . . ? C15A C14A C13A 122.0(11) . . ? C15A C14A C19A 120.8(10) . . ? C13A C14A C19A 117.2(10) . . ? C16A C15A C14A 119.3(12) . . ? C16A C15A H15A 120.4 . . ? C14A C15A H15A 120.4 . . ? C15A C16A C17A 121.2(13) . . ? C15A C16A H16A 119.4 . . ? C17A C16A H16A 119.4 . . ? C18A C17A C16A 119.6(13) . . ? C18A C17A H17A 120.2 . . ? C16A C17A H17A 120.2 . . ? C17A C18A C19A 121.5(12) . . ? C17A C18A H18A 119.3 . . ? C19A C18A H18A 119.3 . . ? C18A C19A C6A 120.9(11) . . ? C18A C19A C14A 117.4(12) . . ? C6A C19A C14A 121.2(9) . . ? C21A C20A C25A 117.5(10) . . ? C21A C20A C13A 118.2(10) . . ? C25A C20A C13A 124.1(9) . . ? C22A C21A C20A 123.1(10) . . ? C22A C21A H21A 118.5 . . ? C20A C21A H21A 118.5 . . ? C21A C22A C23A 118.2(9) . . ? C21A C22A C26A 122.4(9) . . ? C23A C22A C26A 119.4(9) . . ? O5A C23A C24A 121.6(8) . . ? O5A C23A C22A 118.9(9) . . ? C24A C23A C22A 119.4(10) . . ? O3A C24A C25A 118.7(9) . . ? O3A C24A C23A 119.6(9) . . ? C25A C24A C23A 121.6(10) . . ? C24A C25A O1A 120.2(10) . . ? C24A C25A C20A 119.6(10) . . ? O1A C25A C20A 119.7(9) . . ? C27A C26A C39A 122.5(10) . . ? C27A C26A C22A 120.3(11) . . ? C39A C26A C22A 117.2(10) . . ? C26A C27A C28A 122.4(11) . . ? C26A C27A C32A 117.8(9) . . ? C28A C27A C32A 119.7(10) . . ? C29A C28A C27A 122.1(11) . . ? C29A C28A H28A 118.9 . . ? C27A C28A H28A 118.9 . . ? C28A C29A C30A 118.0(12) . . ? C28A C29A H29A 121.0 . . ? C30A C29A H29A 121.0 . . ? C31A C30A C29A 121.3(12) . . ? C31A C30A H30A 119.3 . . ? C29A C30A H30A 119.3 . . ? C30A C31A C32A 122.2(11) . . ? C30A C31A H31A 118.9 . . ? C32A C31A H31A 118.9 . . ? C33A C32A C31A 123.1(11) . . ? C33A C32A C27A 120.4(9) . . ? C31A C32A C27A 116.5(10) . . ? C34A C33A C32A 120.9(10) . . ? C34A C33A C43A 119.0(11) . . ? C32A C33A C43A 120.1(10) . . ? C33A C34A C35A 121.7(12) . . ? C33A C34A C39A 120.2(11) . . ? C35A C34A C39A 117.9(11) . . ? C36A C35A C34A 121.3(14) . . ? C36A C35A H35A 119.3 . . ? C34A C35A H35A 119.3 . . ? C35A C36A C37A 120.7(16) . . ? C35A C36A H36A 119.6 . . ? C37A C36A H36A 119.6 . . ? C36A C37A C38A 119.5(15) . . ? C36A C37A H37A 120.2 . . ? C38A C37A H37A 120.2 . . ? C37A C38A C39A 121.1(14) . . ? C37A C38A H38A 119.5 . . ? C39A C38A H38A 119.5 . . ? C38A C39A C26A 123.3(13) . . ? C38A C39A C34A 119.0(13) . . ? C26A C39A C34A 117.6(10) . . ? N2A C40A C41A 119.5(12) . . ? N2A C40A H40A 120.3 . . ? C41A C40A H40A 120.3 . . ? C42A C41A C40A 120.5(12) . . ? C42A C41A H41A 119.7 . . ? C40A C41A H41A 119.7 . . ? C41A C42A C43A 119.5(11) . . ? C41A C42A H42A 120.2 . . ? C43A C42A H42A 120.2 . . ? C44A C43A C42A 117.1(10) . . ? C44A C43A C33A 118.5(9) . . ? C42A C43A C33A 124.4(9) . . ? N2A C44A C43A 124.0(10) . . ? N2A C44A H44A 118.0 . . ? C43A C44A H44A 118.0 . . ? N1B C1B C2B 119.9(12) . . ? N1B C1B H1B 120.1 . . ? C2B C1B H1B 120.1 . . ? C5B N1B C1B 119.6(10) . . ? C5B N1B Pd01 119.3(7) . . ? C1B N1B Pd01 121.1(9) . . ? C3B C2B C1B 119.5(11) . . ? C3B C2B H2B 120.3 . . ? C1B C2B H2B 120.3 . . ? C44B N2B C40B 119.9(11) . . ? C44B N2B Pd02 121.2(8) . . ? C40B N2B Pd02 118.7(8) . . ? C2B C3B C4B 121.0(10) . . ? C2B C3B H3B 119.5 . . ? C4B C3B H3B 119.5 . . ? C5B C4B C3B 115.6(9) . . ? C5B C4B C6B 117.6(9) . . ? C3B C4B C6B 126.6(9) . . ? N1B C5B C4B 124.4(10) . . ? N1B C5B H5B 117.8 . . ? C4B C5B H5B 117.8 . . ? C7B C6B C19B 121.6(9) . . ? C7B C6B C4B 118.3(10) . . ? C19B C6B C4B 119.6(10) . . ? C6B C7B C8B 121.8(11) . . ? C6B C7B C12B 118.1(9) . . ? C8B C7B C12B 120.1(10) . . ? C9B C8B C7B 120.7(11) . . ? C9B C8B H8B 119.6 . . ? C7B C8B H8B 119.6 . . ? C8B C9B C10B 118.8(12) . . ? C8B C9B H9B 120.6 . . ? C10B C9B H9B 120.6 . . ? C11B C10B C9B 122.2(12) . . ? C11B C10B H10B 118.9 . . ? C9B C10B H10B 118.9 . . ? C10B C11B C12B 120.7(11) . . ? C10B C11B H11B 119.7 . . ? C12B C11B H11B 119.7 . . ? C13B C12B C11B 122.7(10) . . ? C13B C12B C7B 119.9(9) . . ? C11B C12B C7B 117.3(9) . . ? C12B C13B C14B 121.9(9) . . ? C12B C13B C20B 120.5(10) . . ? C14B C13B C20B 117.7(10) . . ? C13B C14B C15B 121.6(10) . . ? C13B C14B C19B 118.5(9) . . ? C15B C14B C19B 119.8(9) . . ? C16B C15B C14B 119.2(10) . . ? C16B C15B H15B 120.4 . . ? C14B C15B H15B 120.4 . . ? C15B C16B C17B 121.2(12) . . ? C15B C16B H16B 119.4 . . ? C17B C16B H16B 119.4 . . ? C18B C17B C16B 120.6(12) . . ? C18B C17B H17B 119.7 . . ? C16B C17B H17B 119.7 . . ? C17B C18B C19B 119.9(11) . . ? C17B C18B H18B 120.0 . . ? C19B C18B H18B 120.0 . . ? C18B C19B C6B 121.4(11) . . ? C18B C19B C14B 119.1(10) . . ? C6B C19B C14B 119.4(9) . . ? C25B C20B C21B 118.6(11) . . ? C25B C20B C13B 121.8(9) . . ? C21B C20B C13B 119.5(10) . . ? C22B C21B C20B 122.2(11) . . ? C22B C21B H21B 118.9 . . ? C20B C21B H21B 118.9 . . ? C21B C22B C23B 118.0(11) . . ? C21B C22B C26B 120.3(11) . . ? C23B C22B C26B 121.6(11) . . ? C22B C23B C24B 120.8(14) . . ? C22B C23B O5B 116.0(12) . . ? C24B C23B O5B 123.2(13) . . ? C25B C24B C23B 120.1(14) . . ? C25B C24B O3B 117.1(12) . . ? C23B C24B O3B 121.8(12) . . ? C24B C25B C20B 120.2(12) . . ? C24B C25B O1B 122.0(11) . . ? C20B C25B O1B 117.6(10) . . ? C27B C26B C39B 121.0(10) . . ? C27B C26B C22B 121.2(13) . . ? C39B C26B C22B 117.5(12) . . ? C26B C27B C28B 121.2(12) . . ? C26B C27B C32B 119.4(9) . . ? C28B C27B C32B 119.4(10) . . ? C29B C28B C27B 121.4(12) . . ? C29B C28B H28B 119.3 . . ? C27B C28B H28B 119.3 . . ? C28B C29B C30B 120.4(13) . . ? C28B C29B H29B 119.8 . . ? C30B C29B H29B 119.8 . . ? C31B C30B C29B 118.4(13) . . ? C31B C30B H30B 120.8 . . ? C29B C30B H30B 120.8 . . ? C30B C31B C32B 123.6(12) . . ? C30B C31B H31B 118.2 . . ? C32B C31B H31B 118.2 . . ? C31B C32B C33B 122.9(10) . . ? C31B C32B C27B 116.5(10) . . ? C33B C32B C27B 120.6(9) . . ? C34B C33B C32B 119.2(9) . . ? C34B C33B C43B 121.7(10) . . ? C32B C33B C43B 119.1(10) . . ? C35B C34B C33B 120.3(11) . . ? C35B C34B C39B 118.6(12) . . ? C33B C34B C39B 121.1(11) . . ? C36B C35B C34B 122.4(14) . . ? C36B C35B H35B 118.8 . . ? C34B C35B H35B 118.8 . . ? C35B C36B C37B 116.7(16) . . ? C35B C36B H36B 121.6 . . ? C37B C36B H36B 121.6 . . ? C38B C37B C36B 124.3(17) . . ? C38B C37B H37B 117.9 . . ? C36B C37B H37B 117.9 . . ? C37B C38B C39B 118.6(16) . . ? C37B C38B H38B 120.7 . . ? C39B C38B H38B 120.7 . . ? C38B C39B C26B 122.1(13) . . ? C38B C39B C34B 119.3(14) . . ? C26B C39B C34B 118.6(11) . . ? N2B C40B C41B 120.7(12) . . ? N2B C40B H40B 119.6 . . ? C41B C40B H40B 119.6 . . ? C40B C41B C42B 120.4(12) . . ? C40B C41B H41B 119.8 . . ? C42B C41B H41B 119.8 . . ? C41B C42B C43B 118.1(11) . . ? C41B C42B H42B 121.0 . . ? C43B C42B H42B 121.0 . . ? C42B C43B C44B 117.8(10) . . ? C42B C43B C33B 119.4(9) . . ? C44B C43B C33B 122.7(10) . . ? N2B C44B C43B 122.7(11) . . ? N2B C44B H44B 118.7 . . ? C43B C44B H44B 118.7 . . ? N1C C1C C2C 122.6(12) . . ? N1C C1C H1C 118.7 . . ? C2C C1C H1C 118.7 . . ? C1C N1C C5C 117.5(11) . . ? C1C N1C Pd01 122.5(8) . . ? C5C N1C Pd01 119.9(8) . . ? C1C C2C C3C 119.6(12) . . ? C1C C2C H2C 120.2 . . ? C3C C2C H2C 120.2 . . ? C40C N2C C44C 119.4(10) . . ? C40C N2C Pd02 121.5(8) . . ? C44C N2C Pd02 118.6(8) . . ? C2C C3C C4C 119.1(11) . . ? C2C C3C H3C 120.4 . . ? C4C C3C H3C 120.4 . . ? C5C C4C C3C 119.2(10) . . ? C5C C4C C6C 117.4(9) . . ? C3C C4C C6C 123.1(9) . . ? C4C C5C N1C 121.9(11) . . ? C4C C5C H5C 119.0 . . ? N1C C5C H5C 119.0 . . ? C7C C6C C19C 121.4(9) . . ? C7C C6C C4C 119.2(10) . . ? C19C C6C C4C 119.3(9) . . ? C6C C7C C8C 122.2(10) . . ? C6C C7C C12C 118.9(9) . . ? C8C C7C C12C 118.9(9) . . ? C9C C8C C7C 121.1(11) . . ? C9C C8C H8C 119.5 . . ? C7C C8C H8C 119.5 . . ? C8C C9C C10C 118.9(12) . . ? C8C C9C H9C 120.5 . . ? C10C C9C H9C 120.5 . . ? C11C C10C C9C 122.3(12) . . ? C11C C10C H10C 118.8 . . ? C9C C10C H10C 118.8 . . ? C10C C11C C12C 119.7(11) . . ? C10C C11C H11C 120.1 . . ? C12C C11C H11C 120.1 . . ? C13C C12C C11C 122.7(11) . . ? C13C C12C C7C 119.0(9) . . ? C11C C12C C7C 118.3(9) . . ? C14C C13C C12C 122.5(9) . . ? C14C C13C C20C 119.6(10) . . ? C12C C13C C20C 117.0(10) . . ? C15C C14C C13C 121.2(10) . . ? C15C C14C C19C 120.6(10) . . ? C13C C14C C19C 118.2(9) . . ? C16C C15C C14C 119.1(11) . . ? C16C C15C H15C 120.4 . . ? C14C C15C H15C 120.4 . . ? C17C C16C C15C 121.1(12) . . ? C17C C16C H16C 119.4 . . ? C15C C16C H16C 119.4 . . ? C18C C17C C16C 119.8(12) . . ? C18C C17C H17C 120.1 . . ? C16C C17C H17C 120.1 . . ? C17C C18C C19C 122.1(11) . . ? C17C C18C H18C 118.9 . . ? C19C C18C H18C 118.9 . . ? C18C C19C C6C 123.8(10) . . ? C18C C19C C14C 116.5(10) . . ? C6C C19C C14C 119.7(9) . . ? C21C C20C C25C 116.0(11) . . ? C21C C20C C13C 119.1(10) . . ? C25C C20C C13C 124.8(11) . . ? C22C C21C C20C 126.1(10) . . ? C22C C21C H21C 117.0 . . ? C20C C21C H21C 117.0 . . ? C23C C22C C21C 114.8(10) . . ? C23C C22C C26C 123.8(10) . . ? C21C C22C C26C 121.3(9) . . ? C24C C23C O5C 120.0(12) . . ? C24C C23C C22C 122.3(13) . . ? O5C C23C C22C 117.7(11) . . ? O3C C24C C23C 122.1(15) . . ? O3C C24C C25C 117.6(14) . . ? C23C C24C C25C 120.1(14) . . ? O1C C25C C24C 115.7(14) . . ? O1C C25C C20C 123.3(14) . . ? C24C C25C C20C 120.4(13) . . ? C27C C26C C39C 123.0(9) . . ? C27C C26C C22C 117.8(10) . . ? C39C C26C C22C 118.8(10) . . ? C26C C27C C28C 123.9(10) . . ? C26C C27C C32C 117.3(8) . . ? C28C C27C C32C 118.8(9) . . ? C29C C28C C27C 121.4(11) . . ? C29C C28C H28C 119.3 . . ? C27C C28C H28C 119.3 . . ? C28C C29C C30C 120.7(12) . . ? C28C C29C H29C 119.7 . . ? C30C C29C H29C 119.7 . . ? C31C C30C C29C 118.2(11) . . ? C31C C30C H30C 120.9 . . ? C29C C30C H30C 120.9 . . ? C30C C31C C32C 123.9(11) . . ? C30C C31C H31C 118.1 . . ? C32C C31C H31C 118.1 . . ? C33C C32C C31C 122.9(9) . . ? C33C C32C C27C 120.2(8) . . ? C31C C32C C27C 116.9(9) . . ? C32C C33C C34C 122.5(8) . . ? C32C C33C C43C 120.0(9) . . ? C34C C33C C43C 117.4(9) . . ? C35C C34C C33C 122.6(9) . . ? C35C C34C C39C 119.4(9) . . ? C33C C34C C39C 117.8(8) . . ? C36C C35C C34C 120.8(10) . . ? C36C C35C H35C 119.6 . . ? C34C C35C H35C 119.6 . . ? C35C C36C C37C 119.5(11) . . ? C35C C36C H36C 120.2 . . ? C37C C36C H36C 120.2 . . ? C38C C37C C36C 121.4(11) . . ? C38C C37C H37C 119.3 . . ? C36C C37C H37C 119.3 . . ? C37C C38C C39C 120.7(11) . . ? C37C C38C H38C 119.7 . . ? C39C C38C H38C 119.7 . . ? C38C C39C C26C 123.0(10) . . ? C38C C39C C34C 117.9(10) . . ? C26C C39C C34C 119.1(8) . . ? N2C C40C C41C 121.4(11) . . ? N2C C40C H40C 119.3 . . ? C41C C40C H40C 119.3 . . ? C40C C41C C42C 118.5(11) . . ? C40C C41C H41C 120.8 . . ? C42C C41C H41C 120.8 . . ? C43C C42C C41C 121.1(10) . . ? C43C C42C H42C 119.4 . . ? C41C C42C H42C 119.4 . . ? C44C C43C C42C 116.9(9) . . ? C44C C43C C33C 119.2(9) . . ? C42C C43C C33C 123.9(9) . . ? N2C C44C C43C 122.6(11) . . ? N2C C44C H44C 118.7 . . ? C43C C44C H44C 118.7 . . ? C5D N1D C1D 118.0(10) . . ? C5D N1D Pd01 121.1(8) . . ? C1D N1D Pd01 120.6(8) . . ? N1D C1D C2D 122.2(11) . . ? N1D C1D H1D 118.9 . . ? C2D C1D H1D 118.9 . . ? C40D N2D C44D 120.3(11) . . ? C40D N2D Pd02 119.7(9) . . ? C44D N2D Pd02 119.9(7) . . ? C1D C2D C3D 118.3(11) . . ? C1D C2D H2D 120.8 . . ? C3D C2D H2D 120.8 . . ? C4D C3D C2D 120.3(10) . . ? C4D C3D H3D 119.8 . . ? C2D C3D H3D 119.8 . . ? C5D C4D C3D 116.9(9) . . ? C5D C4D C6D 120.8(10) . . ? C3D C4D C6D 122.3(9) . . ? N1D C5D C4D 124.0(11) . . ? N1D C5D H5D 118.0 . . ? C4D C5D H5D 118.0 . . ? C7D C6D C19D 119.3(9) . . ? C7D C6D C4D 119.0(10) . . ? C19D C6D C4D 121.6(10) . . ? C6D C7D C8D 121.8(10) . . ? C6D C7D C12D 120.5(8) . . ? C8D C7D C12D 117.7(9) . . ? C9D C8D C7D 121.6(11) . . ? C9D C8D H8D 119.2 . . ? C7D C8D H8D 119.2 . . ? C8D C9D C10D 119.9(12) . . ? C8D C9D H9D 120.0 . . ? C10D C9D H9D 120.0 . . ? C11D C10D C9D 120.3(12) . . ? C11D C10D H10D 119.8 . . ? C9D C10D H10D 119.8 . . ? C10D C11D C12D 120.9(11) . . ? C10D C11D H11D 119.5 . . ? C12D C11D H11D 119.5 . . ? C11D C12D C13D 122.4(10) . . ? C11D C12D C7D 119.2(9) . . ? C13D C12D C7D 118.4(9) . . ? C12D C13D C14D 122.2(9) . . ? C12D C13D C20D 118.8(9) . . ? C14D C13D C20D 119.0(9) . . ? C13D C14D C15D 120.2(10) . . ? C13D C14D C19D 118.9(9) . . ? C15D C14D C19D 120.9(10) . . ? C16D C15D C14D 118.9(11) . . ? C16D C15D H15D 120.6 . . ? C14D C15D H15D 120.6 . . ? C15D C16D C17D 120.9(12) . . ? C15D C16D H16D 119.6 . . ? C17D C16D H16D 119.6 . . ? C18D C17D C16D 120.6(12) . . ? C18D C17D H17D 119.7 . . ? C16D C17D H17D 119.7 . . ? C17D C18D C19D 120.1(12) . . ? C17D C18D H18D 119.9 . . ? C19D C18D H18D 119.9 . . ? C18D C19D C6D 120.9(10) . . ? C18D C19D C14D 118.6(10) . . ? C6D C19D C14D 120.5(9) . . ? C25D C20D C21D 116.9(10) . . ? C25D C20D C13D 122.5(11) . . ? C21D C20D C13D 120.6(10) . . ? C20D C21D C22D 124.9(10) . . ? C20D C21D H21D 117.6 . . ? C22D C21D H21D 117.6 . . ? C23D C22D C21D 116.1(10) . . ? C23D C22D C26D 124.9(10) . . ? C21D C22D C26D 119.0(9) . . ? O5D C23D C24D 121.1(11) . . ? O5D C23D C22D 119.2(11) . . ? C24D C23D C22D 119.6(12) . . ? O3D C24D C23D 119.4(11) . . ? O3D C24D C25D 119.5(13) . . ? C23D C24D C25D 120.6(14) . . ? C20D C25D C24D 121.8(14) . . ? C20D C25D O1D 117.7(10) . . ? C24D C25D O1D 120.4(14) . . ? C27D C26D C39D 119.7(9) . . ? C27D C26D C22D 118.8(10) . . ? C39D C26D C22D 121.4(9) . . ? C26D C27D C28D 119.6(10) . . ? C26D C27D C32D 119.9(9) . . ? C28D C27D C32D 120.3(9) . . ? C29D C28D C27D 121.0(10) . . ? C29D C28D H28D 119.5 . . ? C27D C28D H28D 119.5 . . ? C28D C29D C30D 118.9(11) . . ? C28D C29D H29D 120.5 . . ? C30D C29D H29D 120.5 . . ? C29D C30D C31D 121.3(11) . . ? C29D C30D H30D 119.4 . . ? C31D C30D H30D 119.4 . . ? C30D C31D C32D 121.1(10) . . ? C30D C31D H31D 119.5 . . ? C32D C31D H31D 119.5 . . ? C33D C32D C31D 122.5(10) . . ? C33D C32D C27D 120.0(8) . . ? C31D C32D C27D 117.4(9) . . ? C32D C33D C34D 120.8(9) . . ? C32D C33D C43D 119.1(9) . . ? C34D C33D C43D 119.9(9) . . ? C35D C34D C33D 121.8(10) . . ? C35D C34D C39D 119.0(9) . . ? C33D C34D C39D 119.2(9) . . ? C36D C35D C34D 120.5(11) . . ? C36D C35D H35D 119.8 . . ? C34D C35D H35D 119.8 . . ? C35D C36D C37D 120.6(12) . . ? C35D C36D H36D 119.7 . . ? C37D C36D H36D 119.7 . . ? C38D C37D C36D 120.5(12) . . ? C38D C37D H37D 119.8 . . ? C36D C37D H37D 119.8 . . ? C37D C38D C39D 120.2(12) . . ? C37D C38D H38D 119.9 . . ? C39D C38D H38D 119.9 . . ? C38D C39D C26D 120.7(11) . . ? C38D C39D C34D 119.2(11) . . ? C26D C39D C34D 120.1(9) . . ? N2D C40D C41D 118.5(12) . . ? N2D C40D H40D 120.7 . . ? C41D C40D H40D 120.7 . . ? C40D C41D C42D 120.3(12) . . ? C40D C41D H41D 119.8 . . ? C42D C41D H41D 119.8 . . ? C43D C42D C41D 122.0(11) . . ? C43D C42D H42D 119.0 . . ? C41D C42D H42D 119.0 . . ? C44D C43D C42D 114.9(10) . . ? C44D C43D C33D 120.3(9) . . ? C42D C43D C33D 124.8(9) . . ? N2D C44D C43D 123.9(11) . . ? N2D C44D H44D 118.1 . . ? C43D C44D H44D 118.1 . . ? O1E C1E C2E 122.0(13) . . ? O1E C1E C17E 122.4(13) . . ? C2E C1E C17E 115.6(12) . . ? C3E C2E C1E 126.6(12) . . ? C3E C2E H2E 116.7 . . ? C1E C2E H2E 116.7 . . ? C10E O2E H2E1 109.5 . . ? C2E C3E C4E 122.5(12) . . ? C2E C3E C15E 122.5(11) . . ? C4E C3E C15E 114.9(11) . . ? C3E C4E C5E 113.2(11) . . ? C3E C4E H4EA 108.9 . . ? C5E C4E H4EA 108.9 . . ? C3E C4E H4EB 108.9 . . ? C5E C4E H4EB 108.9 . . ? H4EA C4E H4EB 107.7 . . ? C6E C5E C4E 110.4(10) . . ? C6E C5E H5EA 109.6 . . ? C4E C5E H5EA 109.6 . . ? C6E C5E H5EB 109.6 . . ? C4E C5E H5EB 109.6 . . ? H5EA C5E H5EB 108.1 . . ? C5E C6E C14E 109.7(9) . . ? C5E C6E C7E 111.3(9) . . ? C14E C6E C7E 108.2(8) . . ? C5E C6E H6E 109.2 . . ? C14E C6E H6E 109.2 . . ? C7E C6E H6E 109.2 . . ? C11E C7E C8E 103.4(9) . . ? C11E C7E C6E 113.8(9) . . ? C8E C7E C6E 117.5(10) . . ? C11E C7E H7E 107.2 . . ? C8E C7E H7E 107.2 . . ? C6E C7E H7E 107.2 . . ? C9E C8E C7E 103.0(9) . . ? C9E C8E H8EA 111.2 . . ? C7E C8E H8EA 111.2 . . ? C9E C8E H8EB 111.2 . . ? C7E C8E H8EB 111.2 . . ? H8EA C8E H8EB 109.1 . . ? C8E C9E C10E 106.9(10) . . ? C8E C9E H9EA 110.3 . . ? C10E C9E H9EA 110.3 . . ? C8E C9E H9EB 110.3 . . ? C10E C9E H9EB 110.3 . . ? H9EA C9E H9EB 108.6 . . ? O2E C10E C11E 111.3(10) . . ? O2E C10E C9E 116.1(11) . . ? C11E C10E C9E 104.4(9) . . ? O2E C10E H10E 108.2 . . ? C11E C10E H10E 108.2 . . ? C9E C10E H10E 108.2 . . ? C12E C11E C19E 108.6(11) . . ? C12E C11E C7E 108.9(9) . . ? C19E C11E C7E 114.0(11) . . ? C12E C11E C10E 116.8(9) . . ? C19E C11E C10E 108.6(10) . . ? C7E C11E C10E 99.9(8) . . ? C11E C12E C13E 110.1(10) . . ? C11E C12E H12A 109.7 . . ? C13E C12E H12A 109.6 . . ? C11E C12E H12B 109.6 . . ? C13E C12E H12B 109.7 . . ? H12A C12E H12B 108.2 . . ? C12E C13E C14E 114.5(10) . . ? C12E C13E H13A 108.6 . . ? C14E C13E H13A 108.6 . . ? C12E C13E H13B 108.6 . . ? C14E C13E H13B 108.6 . . ? H13A C13E H13B 107.6 . . ? C6E C14E C13E 112.3(9) . . ? C6E C14E C15E 112.8(8) . . ? C13E C14E C15E 113.5(9) . . ? C6E C14E H14E 105.8 . . ? C13E C14E H14E 105.8 . . ? C15E C14E H14E 105.8 . . ? C16E C15E C18E 108.0(11) . . ? C16E C15E C14E 108.1(8) . . ? C18E C15E C14E 112.9(10) . . ? C16E C15E C3E 108.0(9) . . ? C18E C15E C3E 108.7(10) . . ? C14E C15E C3E 111.0(9) . . ? C15E C16E C17E 115.4(9) . . ? C15E C16E H16E 108.4 . . ? C17E C16E H16E 108.4 . . ? C15E C16E H16F 108.4 . . ? C17E C16E H16F 108.4 . . ? H16E C16E H16F 107.5 . . ? C1E C17E C16E 112.2(11) . . ? C1E C17E H17E 109.2 . . ? C16E C17E H17E 109.2 . . ? C1E C17E H17F 109.2 . . ? C16E C17E H17F 109.2 . . ? H17E C17E H17F 107.9 . . ? C15E C18E H18E 109.5 . . ? C15E C18E H18F 109.5 . . ? H18E C18E H18F 109.5 . . ? C15E C18E H18G 109.5 . . ? H18E C18E H18G 109.5 . . ? H18F C18E H18G 109.5 . . ? C11E C19E H19A 109.5 . . ? C11E C19E H19B 109.5 . . ? H19A C19E H19B 109.5 . . ? C11E C19E H19C 109.5 . . ? H19A C19E H19C 109.5 . . ? H19B C19E H19C 109.5 . . ? F2F B1F F3F 112.2(8) . . ? F2F B1F F4F 109.7(11) . . ? F3F B1F F4F 112.2(7) . . ? F2F B1F F1F 110.4(7) . . ? F3F B1F F1F 105.4(13) . . ? F4F B1F F1F 106.6(10) . . ? F1G B1G F2G 109.9(7) . . ? F1G B1G F4G 106.8(8) . . ? F2G B1G F4G 107.6(11) . . ? F1G B1G F3G 114.5(10) . . ? F2G B1G F3G 109.2(7) . . ? F4G B1G F3G 108.5(7) . . ? F4H B1H F2H 99(2) . . ? F4H B1H F1H 120.0(19) . . ? F2H B1H F1H 109.2(8) . . ? F4H B1H F3H 109.1(9) . . ? F2H B1H F3H 109.0(9) . . ? F1H B1H F3H 110(2) . . ? F4I B1I F3I 112.0(7) . . ? F4I B1I F1I 113.6(9) . . ? F3I B1I F1I 109.7(9) . . ? F4I B1I F2I 100.0(13) . . ? F3I B1I F2I 111.1(8) . . ? F1I B1I F2I 110.1(7) . . ? _refine_diff_density_max 2.117 _refine_diff_density_min -1.303 _refine_diff_density_rms 0.131 _shelx_res_file ; TITL MY828_11_0m_b_a.res in P1 MY828_11_0m_b.res created by SHELXL-2016/6 at 17:35:48 on 23-May-2018 REM Old TITL MY828_11_0m_b.hkl REM SHELXT solution in P1 REM R1 0.181, Rweak 0.045, Alpha 0.000, Orientation as input REM Flack x = 0.115 ( 0.021 ) from Parsons' quotients REM Formula found by SHELXT: C218 B3 F11 O16 N39 Pd2 CELL 0.71073 17.1514 18.9831 19.1614 107.079 109.421 108.614 ZERR 1.000 0.0000 0.0000 0.0000 0.000 0.000 0.000 LATT -1 SFAC C B F H O N PD UNIT 231 4 16 212 29 8 2 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 20 size 0.07 0.09 0.12 acta BOND $H LIST 6 FMAP 2 PLAN 10 TWIN dfix 1.43 O1D C45D dfix 1.43 C46D O2D dfix 1.43 O2D C47D dfix 1.54 C45D C46D dfix 3.0 O1Q O2Q isor 0.01 simu 0.01 isor 0.001 F4F isor 0.001 F2G isor 0.001 O4Q simu 0.001 F4F isor 0.001 C45D C46D O2D C47D = C48D C49D O4D C50D = C51D C52D O6D C53D = C45A C46A O2A C47A = C51A C52A O6A C53A = O3B C48B C49B O4B C50B = O5B C51B C52B O6B C53B = O1C C45C C46C O2C C47C = O3C C48C C49C O4C C50C = O5C C51C C52C O6C C53C simu 0.001 C45D C46D O2D C47D = C48D C49D O4D C50D = C51D C52D O6D C53D = C45A C46A O2A C47A = C51A C52A O6A C53A = O3B C48B C49B O4B C50B = O5B C51B C52B O6B C53B = O1C C45C C46C O2C C47C = O3C C48C C49C O4C C50C = O5C C51C C52C O6C C53C sadi 0.005 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 0.005 C45A C46A C48A C49A C51A C52A = C45B C46B C48B C49B C51B C52B = C45C C46C C48C C49C C51C C52C = C45D C46D C48D C49D C51D C52D free O1D C46D free C46D C47D sadi 0.01 B1F F1F B1F F2F B1F F3F B1F F4F = B1G F1G B1G F2G B1G F3G B1G F4G = B1H F1H B1H F2H B1H F3H B1H F4H = B1I F1I B1I F2I B1I F3I B1I F4I sadi 0.01 F1F F2F F2F F3F F3F F4F = F1G F2G F2G F3G F3G F4G = F1H F2H F2H F3H F3H F4H = F1I F2I F2I F3I F3I F4I sadi 0.01 C4E C5E C5E C6E C6E C7E C7E C8E C8E C9E C9E C10E C10E C11E C11E C12E = C12E C13E C13E C14E C14E C15E C15E C16E C16E C17E = C15E C18E C11E C19E = C6E C14E C7E C11E sadi 0.01 C6A C7A C7A C8A C8A C9A C9A C10A C10A C11A C11A C12A C12A C13A = C13A C14A C14A C15A C15A C16A C16A C17A C17A C18A C18A C19A = C26A C27A C27A C28A C28A C29A C29A C30A C30A C31A C31A C32A = C32A C33A C33A C34A C34A C35A C35A C36A C36A C37A C37A C38A = C38A C39A = C6B C7B C7B C8B C8B C9B C9B C10B C10B C11B C11B C12B C12B C13B = C13B C14B C14B C15B C15B C16B C16B C17B C17B C18B C18B C19B = C26B C27B C27B C28B C28B C29B C29B C30B C30B C31B C31B C32B = C32B C33B C33B C34B C34B C35B C35B C36B C36B C37B C37B C38B = C38B C39B = C6C C7C C7C C8C C8C C9C C9C C10C C10C C11C C11C C12C C12C C13C = C13C C14C C14C C15C C15C C16C C16C C17C C17C C18C C18C C19C = C26C C27C C27C C28C C28C C29C C29C C30C C30C C31C C31C C32C = C32C C33C C33C C34C C34C C35C C35C C36C C36C C37C C37C C38C = C38C C39C = C6D C7D C7D C8D C8D C9D C9D C10D C10D C11D C11D C12D C12D C13D = C13D C14D C14D C15D C15D C16D C16D C17D C17D C18D C18D C19D = C26D C27D C27D C28D C28D C29D C29D C30D C30D C31D C31D C32D = C32D C33D C33D C34D C34D C35D C35D C36D C36D C37D C37D C38D = C38D C39D sadi 0.01 C20A C21A C21A C22A C22A C23A C23A C24A C24A C25A = C20B C21B C21B C22B C22B C23B C23B C24B C24B C25B = C20C C21C C21C C22C C22C C23C C23C C24C C24C C25C = C20D C21D C21D C22D C22D C23D C23D C24D C24D C25D sadi 0.01 C1A C2A C2A C3A C3A C4A C4A C5A = C40A C41A C41A C42A C42A C43A C43A C44A = C1B C2B C2B C3B C3B C4B C4B C5B = C40B C41B C41B C42B C42B C43B C43B C44B = C1C C2C C2C C3C C3C C4C C4C C5C = C40C C41C C41C C42C C42C C43C C43C C44C = C1D C2D C2D C3D C3D C4D C4D C5D = C40D C41D C41D C42D C42D C43D C43D C44D sadi 0.01 C4A C6A C13A C20A C22A C26A C33A C43A = C4B C6B C13B C20B C22B C26B C33B C43B = C4C C6C C13C C20C C22C C26C C33C C43C = C4D C6D C13D C20D C22D C26D C33D C43D WGHT 0.170000 BASF 0.09302 FVAR 0.41480 PD01 7 0.105362 0.235459 0.505974 11.00000 0.02856 0.02603 = 0.02018 0.01008 0.00506 0.00118 PD02 7 0.906987 0.875478 0.663828 11.00000 0.03142 0.01973 = 0.02771 0.00393 0.01760 0.00473 N1A 6 0.132008 0.141383 0.455411 11.00000 0.04193 0.02773 = 0.02557 0.01839 0.00462 0.00480 same O1B > C53B O1A 5 0.317770 0.095021 0.074681 11.00000 0.06408 0.03521 = 0.04776 0.01324 0.02287 0.02777 C45A 1 0.371078 0.050176 0.076372 11.00000 0.09713 0.09676 = 0.09707 0.04323 0.04579 0.04479 AFIX 23 H45A 4 0.358719 0.016958 0.105073 11.00000 -1.20000 H45B 4 0.437047 0.089093 0.106278 11.00000 -1.20000 AFIX 0 C46A 1 0.346390 -0.005002 -0.009489 11.00000 0.09759 0.09748 = 0.09786 0.04310 0.04620 0.04503 AFIX 23 H46A 4 0.349109 0.025796 -0.041774 11.00000 -1.20000 H46B 4 0.388802 -0.028825 -0.008777 11.00000 -1.20000 AFIX 0 O2A 5 0.252881 -0.068980 -0.043520 11.00000 0.09778 0.09783 = 0.09822 0.04288 0.04677 0.04504 C47A 1 0.229356 -0.112079 -0.128740 11.00000 0.09891 0.09917 = 0.09870 0.04309 0.04626 0.04562 AFIX 137 H47A 4 0.199715 -0.170942 -0.146535 11.00000 -1.50000 H47B 4 0.285058 -0.096474 -0.134515 11.00000 -1.50000 H47C 4 0.187580 -0.097613 -0.162102 11.00000 -1.50000 AFIX 0 O3A 5 0.400083 0.192572 0.011666 11.00000 0.04475 0.03777 = 0.02327 0.00090 0.01213 0.01923 C48A 1 0.481092 0.198184 0.002001 11.00000 0.04120 0.04195 = 0.03495 0.01453 0.01192 0.01988 AFIX 23 H48A 4 0.501672 0.160974 0.018581 11.00000 -1.20000 H48B 4 0.531597 0.254452 0.035955 11.00000 -1.20000 AFIX 0 C49A 1 0.453774 0.174154 -0.087188 11.00000 0.03538 0.05088 = 0.04061 0.01788 0.02610 0.02035 AFIX 23 H49A 4 0.430126 0.209631 -0.104277 11.00000 -1.20000 H49B 4 0.507409 0.180307 -0.096318 11.00000 -1.20000 AFIX 0 O4A 5 0.382901 0.089138 -0.134083 11.00000 0.03956 0.05976 = 0.02623 0.01695 0.02091 0.02879 C50A 1 0.354636 0.057678 -0.220938 11.00000 0.05473 0.08887 = 0.01733 0.01890 0.02554 0.03671 AFIX 137 H50A 4 0.317913 -0.001654 -0.247444 11.00000 -1.50000 H50B 4 0.408860 0.071785 -0.229012 11.00000 -1.50000 H50C 4 0.318212 0.081841 -0.244506 11.00000 -1.50000 AFIX 0 O5A 5 0.507317 0.364973 0.107398 11.00000 0.04542 0.04263 = 0.03264 0.01120 0.01410 0.01768 C51A 1 0.431411 0.366395 0.047362 11.00000 0.05725 0.05668 = 0.05642 0.02567 0.02643 0.02650 AFIX 23 H51A 4 0.379660 0.310660 0.014958 11.00000 -1.20000 H51B 4 0.450893 0.382530 0.009989 11.00000 -1.20000 AFIX 0 C52A 1 0.398447 0.424116 0.084144 11.00000 0.05774 0.05699 = 0.05694 0.02582 0.02643 0.02695 AFIX 23 H52A 4 0.341206 0.415456 0.041633 11.00000 -1.20000 H52B 4 0.385560 0.412843 0.126402 11.00000 -1.20000 AFIX 0 O6A 5 0.468435 0.508589 0.119918 11.00000 0.05865 0.05747 = 0.05756 0.02580 0.02602 0.02750 C53A 1 0.443949 0.568731 0.159260 11.00000 0.06036 0.05875 = 0.05869 0.02564 0.02640 0.02805 AFIX 137 H53A 4 0.494947 0.623444 0.184452 11.00000 -1.50000 H53B 4 0.430689 0.557655 0.200910 11.00000 -1.50000 H53C 4 0.389832 0.565329 0.118737 11.00000 -1.50000 AFIX 0 same O1C > C53C O1B 5 0.698476 0.241923 0.855594 11.00000 0.04392 0.03842 = 0.05198 0.02482 0.02336 0.02073 C45B 1 0.691962 0.160504 0.824048 11.00000 0.03973 0.03422 = 0.04645 0.01895 0.02253 0.01940 AFIX 23 H45C 4 0.749404 0.164630 0.823078 11.00000 -1.20000 H45D 4 0.641292 0.126657 0.767918 11.00000 -1.20000 AFIX 0 C46B 1 0.674911 0.120961 0.877914 11.00000 0.03471 0.03693 = 0.04026 0.01549 0.02102 0.01530 AFIX 23 H46C 4 0.690300 0.075257 0.868471 11.00000 -1.20000 H46D 4 0.714819 0.161305 0.935564 11.00000 -1.20000 AFIX 0 O2B 5 0.579263 0.090693 0.860501 11.00000 0.03144 0.03673 = 0.04341 0.01816 0.01932 0.01601 C47B 1 0.560422 0.046682 0.907151 11.00000 0.04291 0.03862 = 0.04366 0.01922 0.01700 0.02031 AFIX 137 H47D 4 0.496944 0.029508 0.896679 11.00000 -1.50000 H47E 4 0.601530 0.082442 0.965086 11.00000 -1.50000 H47F 4 0.570189 -0.001342 0.890891 11.00000 -1.50000 AFIX 0 O3B 5 0.884079 0.292372 0.886964 11.00000 0.09246 0.09204 = 0.09355 0.04218 0.04320 0.04305 C48B 1 0.956877 0.352632 0.968900 11.00000 0.09316 0.09277 = 0.09343 0.04214 0.04342 0.04307 AFIX 23 H48C 4 0.993139 0.402226 0.966749 11.00000 -1.20000 H48D 4 0.998180 0.330314 0.989489 11.00000 -1.20000 AFIX 0 C49B 1 0.919064 0.375326 1.027025 11.00000 0.09353 0.09322 = 0.09380 0.04212 0.04363 0.04317 AFIX 23 H49C 4 0.968655 0.423556 1.078004 11.00000 -1.20000 H49D 4 0.871205 0.390169 1.002691 11.00000 -1.20000 AFIX 0 O4B 5 0.880214 0.308464 1.045523 11.00000 0.09388 0.09355 = 0.09400 0.04225 0.04387 0.04314 C50B 1 0.832843 0.318438 1.094128 11.00000 0.09461 0.09462 = 0.09477 0.04148 0.04454 0.04345 AFIX 137 H50D 4 0.778223 0.267026 1.072380 11.00000 -1.50000 H50E 4 0.814960 0.361122 1.092067 11.00000 -1.50000 H50F 4 0.873672 0.333834 1.150437 11.00000 -1.50000 AFIX 0 O5B 5 0.956338 0.402161 0.818641 11.00000 0.11491 0.11482 = 0.11600 0.05184 0.05447 0.05330 C51B 1 0.987422 0.341359 0.795869 11.00000 0.11542 0.11531 = 0.11602 0.05181 0.05458 0.05349 AFIX 23 H51C 4 0.975023 0.304501 0.821111 11.00000 -1.20000 H51D 4 1.053947 0.368439 0.814433 11.00000 -1.20000 AFIX 0 C52B 1 0.935404 0.293464 0.704010 11.00000 0.11593 0.11561 = 0.11617 0.05202 0.05453 0.05377 AFIX 23 H52C 4 0.944527 0.332442 0.680600 11.00000 -1.20000 H52D 4 0.962570 0.258303 0.686973 11.00000 -1.20000 AFIX 0 O6B 5 0.837114 0.242273 0.669271 11.00000 0.11660 0.11582 = 0.11639 0.05210 0.05445 0.05409 C53B 1 0.783731 0.192802 0.581297 11.00000 0.11805 0.11661 = 0.11749 0.05254 0.05389 0.05486 AFIX 137 H53D 4 0.719168 0.163475 0.566513 11.00000 -1.50000 H53E 4 0.805652 0.153606 0.563982 11.00000 -1.50000 H53F 4 0.790639 0.228208 0.554506 11.00000 -1.50000 AFIX 0 same O1D > C53D O1C 5 0.419403 0.758500 1.057124 11.00000 0.10364 0.10410 = 0.10333 0.04630 0.04952 0.04744 C45C 1 0.331598 0.758963 1.022055 11.00000 0.10429 0.10449 = 0.10418 0.04658 0.04931 0.04800 AFIX 23 H45E 4 0.320255 0.763976 0.971083 11.00000 -1.20000 H45F 4 0.331208 0.805305 1.060386 11.00000 -1.20000 AFIX 0 C46C 1 0.258677 0.678440 1.005480 11.00000 0.10471 0.10504 = 0.10476 0.04702 0.04965 0.04800 AFIX 23 H46E 4 0.197957 0.668674 0.967593 11.00000 -1.20000 H46F 4 0.270187 0.633500 0.979261 11.00000 -1.20000 AFIX 0 O2C 5 0.258259 0.678496 1.080251 11.00000 0.10520 0.10551 = 0.10528 0.04717 0.04984 0.04792 C47C 1 0.189762 0.598173 1.060163 11.00000 0.10617 0.10625 = 0.10618 0.04794 0.04995 0.04770 AFIX 137 H47G 4 0.151395 0.604853 1.085782 11.00000 -1.50000 H47H 4 0.220555 0.568562 1.080049 11.00000 -1.50000 H47I 4 0.151569 0.567435 1.001237 11.00000 -1.50000 AFIX 0 O3C 5 0.584515 0.874435 1.174613 11.00000 0.12553 0.12578 = 0.12503 0.05619 0.05994 0.05761 C48C 1 0.619777 0.962877 1.209901 11.00000 0.12650 0.12663 = 0.12638 0.05660 0.05987 0.05834 AFIX 23 H48E 4 0.653497 0.985181 1.183273 11.00000 -1.20000 H48F 4 0.662889 0.987410 1.268345 11.00000 -1.20000 AFIX 0 C49C 1 0.542163 0.985211 1.199282 11.00000 0.12758 0.12768 = 0.12750 0.05715 0.06010 0.05879 AFIX 23 H49E 4 0.566622 1.044990 1.220427 11.00000 -1.20000 H49F 4 0.497946 0.959578 1.141007 11.00000 -1.20000 AFIX 0 O4C 5 0.496368 0.956783 1.243345 11.00000 0.12881 0.12880 = 0.12859 0.05745 0.06015 0.05917 C50C 1 0.547241 0.967954 1.325679 11.00000 0.13038 0.13013 = 0.12964 0.05792 0.06020 0.05960 AFIX 137 H50G 4 0.612292 1.003756 1.347283 11.00000 -1.50000 H50H 4 0.538936 0.915005 1.324285 11.00000 -1.50000 H50I 4 0.524480 0.992563 1.360469 11.00000 -1.50000 AFIX 0 O5C 5 0.738839 0.920856 1.146103 11.00000 0.09061 0.09117 = 0.08985 0.04112 0.04331 0.04116 C51C 1 0.771639 0.896065 1.209605 11.00000 0.09161 0.09196 = 0.09120 0.04114 0.04321 0.04197 AFIX 23 H51E 4 0.736408 0.898221 1.239968 11.00000 -1.20000 H51F 4 0.836537 0.935436 1.248124 11.00000 -1.20000 AFIX 0 C52C 1 0.763126 0.810725 1.176702 11.00000 0.09249 0.09268 = 0.09244 0.04155 0.04345 0.04243 AFIX 23 H52E 4 0.756870 0.793970 1.121379 11.00000 -1.20000 H52F 4 0.818704 0.810366 1.211754 11.00000 -1.20000 AFIX 0 O6C 5 0.682735 0.753730 1.174741 11.00000 0.09328 0.09335 = 0.09345 0.04131 0.04377 0.04293 C53C 1 0.662355 0.670096 1.126893 11.00000 0.09466 0.09439 = 0.09498 0.04134 0.04371 0.04353 AFIX 137 H53G 4 0.605128 0.631952 1.120791 11.00000 -1.50000 H53H 4 0.712106 0.659501 1.154615 11.00000 -1.50000 H53I 4 0.656204 0.662907 1.073277 11.00000 -1.50000 AFIX 0 same O1A > C53A O1D 5 0.020642 0.593564 0.208680 11.00000 0.06336 0.07911 = 0.10153 0.05819 0.03704 0.03805 C45D 1 -0.053563 0.613652 0.207130 11.00000 0.13221 0.13228 = 0.13261 0.05930 0.06221 0.06103 AFIX 23 H45G 4 -0.049027 0.658535 0.191674 11.00000 -1.20000 H45H 4 -0.051013 0.630639 0.261114 11.00000 -1.20000 AFIX 0 C46D 1 -0.142175 0.536290 0.144295 11.00000 0.13262 0.13272 = 0.13293 0.05940 0.06223 0.06136 AFIX 23 H46G 4 -0.147183 0.520026 0.089413 11.00000 -1.20000 H46H 4 -0.147405 0.490605 0.158567 11.00000 -1.20000 AFIX 0 O2D 5 -0.210674 0.562452 0.149806 11.00000 0.13299 0.13295 = 0.13326 0.05943 0.06215 0.06171 C47D 1 -0.298473 0.494090 0.122958 11.00000 0.13340 0.13347 = 0.13346 0.05990 0.06219 0.06148 AFIX 137 H47J 4 -0.339861 0.514951 0.132859 11.00000 -1.50000 H47K 4 -0.288901 0.462616 0.153169 11.00000 -1.50000 H47L 4 -0.325360 0.458995 0.064896 11.00000 -1.50000 AFIX 0 O3D 5 0.095783 0.744556 0.204719 11.00000 0.08241 0.08235 = 0.10535 0.05803 0.03767 0.04246 C48D 1 0.063680 0.800823 0.237866 11.00000 0.12884 0.12865 = 0.12910 0.05756 0.06006 0.05994 AFIX 23 H48G 4 0.115429 0.855295 0.277901 11.00000 -1.20000 H48H 4 0.028332 0.779916 0.264002 11.00000 -1.20000 AFIX 0 C49D 1 0.003172 0.804044 0.163205 11.00000 0.12909 0.12895 = 0.12915 0.05783 0.06048 0.05987 AFIX 23 H49G 4 0.030378 0.803309 0.126145 11.00000 -1.20000 H49H 4 -0.058168 0.756417 0.133710 11.00000 -1.20000 AFIX 0 O4D 5 -0.003806 0.879555 0.191185 11.00000 0.12947 0.12938 = 0.12936 0.05796 0.06056 0.05976 C50D 1 -0.062357 0.886938 0.122838 11.00000 0.12980 0.12989 = 0.12922 0.05866 0.06039 0.05965 AFIX 137 H50J 4 -0.058646 0.941239 0.141946 11.00000 -1.50000 H50K 4 -0.125682 0.845595 0.099380 11.00000 -1.50000 H50L 4 -0.041847 0.878910 0.081543 11.00000 -1.50000 AFIX 0 O5D 5 0.283086 0.856703 0.302830 11.00000 0.06999 0.05857 = 0.08525 0.04680 0.03456 0.02594 C51D 1 0.300070 0.849660 0.233205 11.00000 0.10278 0.10232 = 0.10270 0.04630 0.04814 0.04733 AFIX 23 H51G 4 0.255362 0.795452 0.186961 11.00000 -1.20000 H51H 4 0.362078 0.854789 0.247306 11.00000 -1.20000 AFIX 0 C52D 1 0.291820 0.915773 0.209010 11.00000 0.10322 0.10274 = 0.10312 0.04648 0.04790 0.04761 AFIX 23 H52G 4 0.303441 0.962560 0.256168 11.00000 -1.20000 H52H 4 0.337842 0.935134 0.191249 11.00000 -1.20000 AFIX 0 O6D 5 0.199979 0.883126 0.142935 11.00000 0.10359 0.10286 = 0.10368 0.04677 0.04759 0.04781 C53D 1 0.169107 0.941832 0.128776 11.00000 0.10418 0.10361 = 0.10436 0.04636 0.04703 0.04864 AFIX 137 H53J 4 0.117113 0.915140 0.074380 11.00000 -1.50000 H53K 4 0.219061 0.987282 0.133251 11.00000 -1.50000 H53L 4 0.150471 0.962391 0.169215 11.00000 -1.50000 AFIX 0 C1A 1 0.108100 0.072672 0.465465 11.00000 0.05217 0.02922 = 0.03975 0.01331 0.01362 0.00984 AFIX 43 H1A 4 0.075448 0.066018 0.495245 11.00000 -1.20000 AFIX 0 N2A 6 0.855618 0.823713 0.539958 11.00000 0.04425 0.02842 = 0.03374 0.00942 0.02478 0.00737 C2A 1 0.129742 0.011127 0.433588 11.00000 0.05528 0.03176 = 0.04144 0.01713 0.01405 0.01111 AFIX 43 H2A 4 0.112986 -0.036529 0.441364 11.00000 -1.20000 AFIX 0 C3A 1 0.177693 0.023642 0.389365 11.00000 0.05402 0.03251 = 0.03621 0.01203 0.01220 0.01711 AFIX 43 H3A 4 0.193363 -0.016942 0.366942 11.00000 -1.20000 AFIX 0 C4A 1 0.203257 0.093670 0.377093 11.00000 0.04119 0.03012 = 0.02315 0.01076 0.00828 0.01397 C5A 1 0.178016 0.151601 0.412411 11.00000 0.03755 0.02758 = 0.01803 0.00886 0.00239 0.00879 AFIX 43 H5A 4 0.193992 0.199937 0.405748 11.00000 -1.20000 AFIX 0 C6A 1 0.248777 0.111315 0.325236 11.00000 0.04897 0.02723 = 0.02201 0.00649 0.01153 0.01592 C7A 1 0.199093 0.121502 0.258020 11.00000 0.04643 0.03130 = 0.02522 0.00745 0.00826 0.01730 C8A 1 0.104794 0.101629 0.229215 11.00000 0.04737 0.03650 = 0.02705 0.01207 0.01146 0.01348 AFIX 43 H8A 4 0.073061 0.079915 0.254981 11.00000 -1.20000 AFIX 0 C9A 1 0.057712 0.113718 0.162887 11.00000 0.04718 0.04280 = 0.03452 0.01119 0.01176 0.01565 AFIX 43 H9A 4 -0.005315 0.099012 0.143861 11.00000 -1.20000 AFIX 0 C10A 1 0.104697 0.147780 0.124901 11.00000 0.04611 0.04201 = 0.02915 0.01837 0.01154 0.01534 AFIX 43 H10A 4 0.073609 0.157884 0.081940 11.00000 -1.20000 AFIX 0 C11A 1 0.197939 0.166822 0.150810 11.00000 0.04871 0.03647 = 0.02960 0.01525 0.01348 0.01069 AFIX 43 H11A 4 0.227860 0.189076 0.124169 11.00000 -1.20000 AFIX 0 C12A 1 0.248243 0.153658 0.215533 11.00000 0.04572 0.03297 = 0.02948 0.01159 0.01360 0.01281 C13A 1 0.341785 0.171202 0.242462 11.00000 0.04781 0.02862 = 0.02106 0.00704 0.01156 0.01739 C14A 1 0.389581 0.153363 0.304434 11.00000 0.05113 0.03409 = 0.03351 0.01036 0.01102 0.02709 C15A 1 0.481191 0.166375 0.326827 11.00000 0.05627 0.04963 = 0.03279 0.01474 0.01813 0.02945 AFIX 43 H15A 4 0.511952 0.185975 0.299466 11.00000 -1.20000 AFIX 0 C16A 1 0.525848 0.149655 0.390562 11.00000 0.05985 0.05761 = 0.04161 0.02134 0.01936 0.03495 AFIX 43 H16A 4 0.586168 0.156829 0.404559 11.00000 -1.20000 AFIX 0 C17A 1 0.481693 0.122322 0.433815 11.00000 0.05956 0.05335 = 0.03702 0.02047 0.02016 0.03402 AFIX 43 H17A 4 0.512868 0.112482 0.476965 11.00000 -1.20000 AFIX 0 C18A 1 0.390760 0.109887 0.411987 11.00000 0.05756 0.04493 = 0.02979 0.01666 0.01601 0.02880 AFIX 43 H18A 4 0.362483 0.093670 0.442315 11.00000 -1.20000 AFIX 0 C19A 1 0.340662 0.121295 0.345088 11.00000 0.05587 0.03195 = 0.02735 0.00842 0.01396 0.02263 C20A 1 0.393938 0.215841 0.206609 11.00000 0.04601 0.02951 = 0.02533 0.00768 0.01310 0.01645 C21A 1 0.455974 0.300750 0.255030 11.00000 0.04422 0.03243 = 0.02816 0.01162 0.00689 0.01924 AFIX 43 H21A 4 0.471357 0.324452 0.310694 11.00000 -1.20000 AFIX 0 C22A 1 0.495717 0.351365 0.223714 11.00000 0.04362 0.02869 = 0.02399 0.00751 0.00861 0.01695 C23A 1 0.474028 0.315100 0.140638 11.00000 0.04309 0.03593 = 0.02397 0.01222 0.01290 0.02030 C24A 1 0.417403 0.229634 0.092969 11.00000 0.04383 0.03833 = 0.02322 0.00767 0.01186 0.01956 C25A 1 0.379426 0.179538 0.125560 11.00000 0.04655 0.03607 = 0.03049 0.00899 0.01736 0.02278 C26A 1 0.562284 0.442132 0.276543 11.00000 0.05143 0.03433 = 0.02776 0.01267 0.00824 0.01857 C27A 1 0.531678 0.497155 0.309431 11.00000 0.05210 0.03414 = 0.01905 0.01583 0.01442 0.01460 C28A 1 0.440331 0.470466 0.298394 11.00000 0.04863 0.03860 = 0.02880 0.01851 0.01400 0.01549 AFIX 43 H28A 4 0.399099 0.413916 0.269542 11.00000 -1.20000 AFIX 0 C29A 1 0.409222 0.526113 0.329360 11.00000 0.05297 0.03558 = 0.02929 0.01169 0.01790 0.01760 AFIX 43 H29A 4 0.349320 0.507169 0.323786 11.00000 -1.20000 AFIX 0 C30A 1 0.471032 0.611313 0.369059 11.00000 0.06403 0.03647 = 0.03256 0.01082 0.02384 0.01675 AFIX 43 H30A 4 0.451320 0.649380 0.389247 11.00000 -1.20000 AFIX 0 C31A 1 0.561537 0.640166 0.378903 11.00000 0.06361 0.03200 = 0.03218 0.01523 0.02162 0.01694 AFIX 43 H31A 4 0.600092 0.697175 0.404388 11.00000 -1.20000 AFIX 0 C32A 1 0.596326 0.585946 0.351590 11.00000 0.05436 0.03767 = 0.02635 0.01568 0.01924 0.01432 C33A 1 0.687912 0.613422 0.363950 11.00000 0.05185 0.04099 = 0.02326 0.01447 0.01775 0.01407 C34A 1 0.718535 0.557153 0.333972 11.00000 0.04947 0.04538 = 0.02694 0.01327 0.01501 0.01840 C35A 1 0.811117 0.583213 0.348813 11.00000 0.05446 0.05820 = 0.04738 0.01404 0.00834 0.01825 AFIX 43 H35A 4 0.853274 0.639507 0.379013 11.00000 -1.20000 AFIX 0 C36A 1 0.841253 0.526605 0.319299 11.00000 0.05296 0.07166 = 0.06449 0.01564 0.01222 0.02927 AFIX 43 H36A 4 0.902323 0.545722 0.327764 11.00000 -1.20000 AFIX 0 C37A 1 0.780992 0.441624 0.277216 11.00000 0.05833 0.06407 = 0.06863 0.01097 0.00500 0.03915 AFIX 43 H37A 4 0.800779 0.404302 0.255468 11.00000 -1.20000 AFIX 0 C38A 1 0.690791 0.412857 0.267899 11.00000 0.04929 0.04717 = 0.05541 0.01107 0.01083 0.02789 AFIX 43 H38A 4 0.652970 0.356013 0.245384 11.00000 -1.20000 AFIX 0 C39A 1 0.656189 0.468192 0.291906 11.00000 0.04971 0.04456 = 0.03072 0.01214 0.01136 0.02107 C40A 1 0.881145 0.871368 0.502556 11.00000 0.05127 0.03441 = 0.03570 0.01578 0.02795 0.01224 AFIX 43 H40A 4 0.923537 0.927524 0.534127 11.00000 -1.20000 AFIX 0 C41A 1 0.843459 0.835497 0.417216 11.00000 0.06306 0.04193 = 0.03917 0.02464 0.02905 0.00867 AFIX 43 H41A 4 0.862531 0.867253 0.391637 11.00000 -1.20000 AFIX 0 C42A 1 0.777829 0.753002 0.369847 11.00000 0.06726 0.04768 = 0.03651 0.02108 0.02462 0.01477 AFIX 43 H42A 4 0.749565 0.730137 0.312411 11.00000 -1.20000 AFIX 0 C43A 1 0.754294 0.704409 0.408472 11.00000 0.05091 0.03559 = 0.02691 0.00961 0.02647 0.01306 C44A 1 0.795907 0.743332 0.493714 11.00000 0.04352 0.03049 = 0.02960 0.01414 0.02439 0.00860 AFIX 43 H44A 4 0.781294 0.711380 0.520480 11.00000 -1.20000 AFIX 0 C1B 1 0.120849 0.223825 0.659425 11.00000 0.04016 0.03205 = 0.03338 0.01316 0.01799 0.01045 AFIX 43 H1B 4 0.058895 0.213409 0.638340 11.00000 -1.20000 AFIX 0 N1B 6 0.167875 0.238471 0.616475 11.00000 0.03369 0.03430 = 0.02511 0.01532 0.01243 0.00871 C2B 1 0.165118 0.224400 0.734552 11.00000 0.04179 0.03494 = 0.03219 0.01960 0.01954 0.01280 AFIX 43 H2B 4 0.133155 0.214190 0.764203 11.00000 -1.20000 AFIX 0 N2B 6 0.964979 0.798033 0.671002 11.00000 0.03590 0.03004 = 0.04197 0.01138 0.02347 0.01431 C3B 1 0.257134 0.240245 0.765243 11.00000 0.03583 0.03034 = 0.03343 0.01995 0.01154 0.01313 AFIX 43 H3B 4 0.287075 0.240959 0.815982 11.00000 -1.20000 AFIX 0 C4B 1 0.305707 0.255129 0.721623 11.00000 0.03587 0.02875 = 0.02771 0.01656 0.01018 0.01207 C5B 1 0.255871 0.252701 0.646811 11.00000 0.03276 0.03135 = 0.02473 0.01384 0.01570 0.01025 AFIX 43 H5B 4 0.286180 0.261665 0.615664 11.00000 -1.20000 AFIX 0 C6B 1 0.404259 0.269519 0.745775 11.00000 0.03736 0.03123 = 0.02945 0.02355 0.01257 0.01048 C7B 1 0.419066 0.209707 0.697205 11.00000 0.04159 0.03221 = 0.02573 0.01913 0.01059 0.01302 C8B 1 0.345441 0.131478 0.636144 11.00000 0.04548 0.02793 = 0.03052 0.01641 0.01032 0.01521 AFIX 43 H8B 4 0.285025 0.118550 0.627895 11.00000 -1.20000 AFIX 0 C9B 1 0.361787 0.073045 0.587809 11.00000 0.05214 0.03037 = 0.03433 0.02000 0.00986 0.01737 AFIX 43 H9B 4 0.312761 0.021545 0.546796 11.00000 -1.20000 AFIX 0 C10B 1 0.453077 0.093111 0.601984 11.00000 0.05278 0.03845 = 0.03089 0.01950 0.01150 0.02060 AFIX 43 H10B 4 0.464296 0.053765 0.570397 11.00000 -1.20000 AFIX 0 C11B 1 0.527798 0.169946 0.661741 11.00000 0.04575 0.03532 = 0.03342 0.02068 0.01893 0.01762 AFIX 43 H11B 4 0.587269 0.181944 0.667649 11.00000 -1.20000 AFIX 0 C12B 1 0.514512 0.229423 0.713093 11.00000 0.04170 0.03279 = 0.02701 0.01637 0.01036 0.01637 C13B 1 0.587757 0.306044 0.775792 11.00000 0.03682 0.03028 = 0.02722 0.01966 0.01351 0.01522 C14B 1 0.573623 0.363331 0.828403 11.00000 0.03665 0.03165 = 0.02576 0.01175 0.01138 0.01423 C15B 1 0.648563 0.437987 0.895112 11.00000 0.02973 0.03915 = 0.03216 0.01322 0.00747 0.01280 AFIX 43 H15B 4 0.709659 0.449159 0.907150 11.00000 -1.20000 AFIX 0 C16B 1 0.630285 0.494733 0.942717 11.00000 0.03702 0.04057 = 0.03086 0.00461 0.01439 0.01552 AFIX 43 H16B 4 0.679713 0.542797 0.988711 11.00000 -1.20000 AFIX 0 C17B 1 0.539309 0.481142 0.922983 11.00000 0.04359 0.03831 = 0.03227 0.00718 0.01458 0.01517 AFIX 43 H17B 4 0.528817 0.521615 0.953867 11.00000 -1.20000 AFIX 0 C18B 1 0.464021 0.407667 0.857569 11.00000 0.03273 0.03535 = 0.03257 0.01584 0.01062 0.01437 AFIX 43 H18B 4 0.403470 0.398706 0.845427 11.00000 -1.20000 AFIX 0 C19B 1 0.479393 0.347223 0.810024 11.00000 0.03593 0.02983 = 0.03145 0.02138 0.01341 0.00792 C20B 1 0.685130 0.329535 0.788634 11.00000 0.04368 0.03450 = 0.04334 0.02209 0.02025 0.02445 C21B 1 0.726460 0.389740 0.766569 11.00000 0.05067 0.04118 = 0.05264 0.02028 0.03014 0.02074 AFIX 43 H21B 4 0.692724 0.414729 0.744792 11.00000 -1.20000 AFIX 0 C22B 1 0.816481 0.413564 0.776105 11.00000 0.05588 0.04705 = 0.07159 0.03532 0.04168 0.02604 C23B 1 0.867040 0.377336 0.811460 11.00000 0.07032 0.07375 = 0.09736 0.04543 0.04984 0.03879 C24B 1 0.828098 0.318715 0.835991 11.00000 0.06878 0.06743 = 0.08669 0.04869 0.03497 0.03427 C25B 1 0.737667 0.295267 0.824994 11.00000 0.04270 0.04489 = 0.05386 0.03533 0.02560 0.02314 C26B 1 0.859357 0.480936 0.753966 11.00000 0.05536 0.04220 = 0.06818 0.02758 0.04233 0.02719 C27B 1 0.832992 0.465418 0.671676 11.00000 0.04599 0.03267 = 0.06833 0.02183 0.03763 0.02055 C28B 1 0.773516 0.385038 0.607117 11.00000 0.04638 0.03588 = 0.07396 0.02554 0.03191 0.01896 AFIX 43 H28B 4 0.751579 0.341177 0.619429 11.00000 -1.20000 AFIX 0 C29B 1 0.746507 0.369325 0.524969 11.00000 0.04651 0.04073 = 0.07006 0.01850 0.03099 0.01918 AFIX 43 H29B 4 0.708804 0.315074 0.483289 11.00000 -1.20000 AFIX 0 C30B 1 0.775711 0.434656 0.504610 11.00000 0.04676 0.04573 = 0.06068 0.01683 0.02443 0.02404 AFIX 43 H30B 4 0.753177 0.425306 0.449672 11.00000 -1.20000 AFIX 0 C31B 1 0.839464 0.514168 0.568743 11.00000 0.04161 0.03670 = 0.06198 0.01769 0.02580 0.01652 AFIX 43 H31B 4 0.862767 0.556541 0.555016 11.00000 -1.20000 AFIX 0 C32B 1 0.870346 0.533705 0.652812 11.00000 0.04462 0.03087 = 0.05339 0.02033 0.03851 0.02018 C33B 1 0.932364 0.614737 0.716637 11.00000 0.04958 0.03078 = 0.05136 0.02000 0.03563 0.01642 C34B 1 0.957863 0.629217 0.799019 11.00000 0.06974 0.03851 = 0.05961 0.02421 0.03598 0.02592 C35B 1 1.018438 0.709534 0.863549 11.00000 0.08455 0.05184 = 0.06567 0.02674 0.03701 0.02860 AFIX 43 H35B 4 1.044850 0.752001 0.851050 11.00000 -1.20000 AFIX 0 C36B 1 1.040663 0.728243 0.945953 11.00000 0.10002 0.06303 = 0.06889 0.02990 0.04339 0.03079 AFIX 43 H36B 4 1.078758 0.782294 0.987973 11.00000 -1.20000 AFIX 0 C37B 1 1.002918 0.661867 0.962179 11.00000 0.10129 0.06923 = 0.07556 0.03014 0.04622 0.03783 AFIX 43 H37B 4 1.018769 0.672905 1.016977 11.00000 -1.20000 AFIX 0 C38B 1 0.943193 0.580354 0.901812 11.00000 0.08626 0.05620 = 0.07135 0.02885 0.04667 0.03490 AFIX 43 H38B 4 0.919853 0.538460 0.916088 11.00000 -1.20000 AFIX 0 C39B 1 0.918914 0.562640 0.819093 11.00000 0.07071 0.04577 = 0.06698 0.03371 0.03915 0.02737 C40B 1 1.036108 0.808815 0.655539 11.00000 0.04106 0.03274 = 0.04249 0.01220 0.02692 0.01438 AFIX 43 H40B 4 1.057330 0.850219 0.640036 11.00000 -1.20000 AFIX 0 C41B 1 1.079353 0.759508 0.662069 11.00000 0.04587 0.03242 = 0.04769 0.01230 0.02903 0.01546 AFIX 43 H41B 4 1.131520 0.769666 0.653801 11.00000 -1.20000 AFIX 0 C42B 1 1.045799 0.695156 0.680790 11.00000 0.05005 0.03540 = 0.04823 0.01501 0.03308 0.01822 AFIX 43 H42B 4 1.073593 0.660599 0.683910 11.00000 -1.20000 AFIX 0 C43B 1 0.969703 0.683436 0.694791 11.00000 0.04884 0.02916 = 0.04951 0.01723 0.03080 0.01340 C44B 1 0.929231 0.735008 0.685449 11.00000 0.04338 0.02414 = 0.04660 0.01554 0.02698 0.01364 AFIX 43 H44B 4 0.874555 0.724482 0.689594 11.00000 -1.20000 AFIX 0 C1C 1 -0.004611 0.323737 0.529117 11.00000 0.03330 0.03441 = 0.03098 0.01901 0.01178 0.00846 AFIX 43 H1C 4 -0.054698 0.274448 0.485230 11.00000 -1.20000 AFIX 0 N1C 6 0.081643 0.329566 0.555536 11.00000 0.02732 0.03824 = 0.01680 0.01629 0.00862 0.00550 C2C 1 -0.021359 0.388062 0.564689 11.00000 0.03161 0.04035 = 0.03247 0.02060 0.01362 0.00986 AFIX 43 H2C 4 -0.081258 0.382858 0.543110 11.00000 -1.20000 AFIX 0 N2C 6 0.957392 0.923044 0.787795 11.00000 0.03027 0.03428 = 0.02560 0.00611 0.01554 0.01450 C3C 1 0.051476 0.460338 0.632639 11.00000 0.03012 0.03690 = 0.03622 0.02347 0.01444 0.00935 AFIX 43 H3C 4 0.040477 0.502804 0.659239 11.00000 -1.20000 AFIX 0 C4C 1 0.141089 0.468658 0.660582 11.00000 0.02980 0.03602 = 0.02378 0.01416 0.01063 0.01261 C5C 1 0.154747 0.403053 0.622681 11.00000 0.02549 0.03338 = 0.02589 0.01681 0.01301 0.00806 AFIX 43 H5C 4 0.214657 0.408152 0.642655 11.00000 -1.20000 AFIX 0 C6C 1 0.223801 0.542626 0.736392 11.00000 0.02817 0.03366 = 0.02942 0.00765 0.01488 0.01116 C7C 1 0.265053 0.533432 0.807162 11.00000 0.02864 0.03853 = 0.02964 0.01760 0.01441 0.01305 C8C 1 0.228206 0.458456 0.811866 11.00000 0.03859 0.04870 = 0.02823 0.02187 0.01130 0.01276 AFIX 43 H8C 4 0.173775 0.413500 0.767066 11.00000 -1.20000 AFIX 0 C9C 1 0.271863 0.450322 0.882555 11.00000 0.04043 0.04605 = 0.03654 0.02246 0.01665 0.01776 AFIX 43 H9C 4 0.244641 0.401893 0.886798 11.00000 -1.20000 AFIX 0 C10C 1 0.357373 0.516247 0.947076 11.00000 0.04269 0.05380 = 0.03082 0.01392 0.01778 0.02000 AFIX 43 H10C 4 0.390069 0.508387 0.991241 11.00000 -1.20000 AFIX 0 C11C 1 0.395175 0.593080 0.947487 11.00000 0.03899 0.05091 = 0.02837 0.01066 0.01634 0.01732 AFIX 43 H11C 4 0.451080 0.636199 0.992265 11.00000 -1.20000 AFIX 0 C12C 1 0.348502 0.605276 0.879909 11.00000 0.03201 0.04327 = 0.03008 0.01176 0.01634 0.01889 C13C 1 0.378585 0.682844 0.879056 11.00000 0.03460 0.04329 = 0.03478 0.00934 0.01546 0.01561 C14C 1 0.336176 0.693476 0.809380 11.00000 0.02695 0.03747 = 0.03738 0.01114 0.01556 0.01566 C15C 1 0.363715 0.772364 0.812105 11.00000 0.03275 0.03715 = 0.04064 0.01628 0.02200 0.01382 AFIX 43 H15C 4 0.407797 0.819543 0.861584 11.00000 -1.20000 AFIX 0 C16C 1 0.324262 0.779367 0.739743 11.00000 0.03872 0.03429 = 0.04934 0.01047 0.02279 0.01538 AFIX 43 H16C 4 0.342984 0.831649 0.741081 11.00000 -1.20000 AFIX 0 C17C 1 0.257219 0.709358 0.665386 11.00000 0.03766 0.03411 = 0.04307 0.01689 0.02178 0.01670 AFIX 43 H17C 4 0.234444 0.714681 0.616902 11.00000 -1.20000 AFIX 0 C18C 1 0.224459 0.631561 0.663837 11.00000 0.03173 0.03092 = 0.03800 0.01404 0.01740 0.01352 AFIX 43 H18C 4 0.178474 0.585571 0.614067 11.00000 -1.20000 AFIX 0 C19C 1 0.258355 0.620201 0.734601 11.00000 0.02719 0.03525 = 0.03319 0.00991 0.01388 0.01192 C20C 1 0.469215 0.752642 0.951311 11.00000 0.03927 0.04932 = 0.03825 0.01009 0.02447 0.02246 C21C 1 0.546724 0.782676 0.939181 11.00000 0.03823 0.04541 = 0.02420 0.01545 0.01950 0.02025 AFIX 43 H21C 4 0.536947 0.762513 0.884922 11.00000 -1.20000 AFIX 0 C22C 1 0.637478 0.840094 1.000793 11.00000 0.04047 0.05426 = 0.03076 0.01508 0.02756 0.01722 C23C 1 0.648526 0.868569 1.081006 11.00000 0.06293 0.07534 = 0.05532 0.03181 0.03890 0.02428 C24C 1 0.573586 0.846221 1.097359 11.00000 0.07815 0.08885 = 0.06403 0.02873 0.05644 0.03009 C25C 1 0.484657 0.787210 1.033382 11.00000 0.06376 0.07815 = 0.06721 0.02918 0.04795 0.02611 C26C 1 0.716683 0.863677 0.980750 11.00000 0.03528 0.04530 = 0.02274 0.01542 0.01476 0.01314 C27C 1 0.733022 0.800017 0.939912 11.00000 0.03047 0.04504 = 0.02820 0.01760 0.01681 0.01451 C28C 1 0.685858 0.716926 0.923852 11.00000 0.03419 0.04903 = 0.04446 0.02609 0.02339 0.01776 AFIX 43 H28C 4 0.641763 0.702404 0.941918 11.00000 -1.20000 AFIX 0 C29C 1 0.703704 0.655920 0.881510 11.00000 0.04860 0.04398 = 0.05679 0.02463 0.02474 0.01650 AFIX 43 H29C 4 0.668664 0.600771 0.868514 11.00000 -1.20000 AFIX 0 C30C 1 0.773949 0.676660 0.858205 11.00000 0.04874 0.04197 = 0.05426 0.01450 0.03767 0.02025 AFIX 43 H30C 4 0.787894 0.636366 0.832044 11.00000 -1.20000 AFIX 0 C31C 1 0.822256 0.759110 0.875242 11.00000 0.04289 0.04684 = 0.04203 0.01790 0.02636 0.01821 AFIX 43 H31C 4 0.868901 0.772724 0.859793 11.00000 -1.20000 AFIX 0 C32C 1 0.804838 0.822650 0.914178 11.00000 0.02949 0.05004 = 0.02986 0.01325 0.01898 0.01698 C33C 1 0.853972 0.904987 0.930322 11.00000 0.03089 0.04138 = 0.02811 0.01387 0.01744 0.01362 C34C 1 0.834866 0.968101 0.968093 11.00000 0.02901 0.03986 = 0.02176 0.01084 0.00978 0.01364 C35C 1 0.877134 1.048828 0.976618 11.00000 0.02728 0.03239 = 0.02103 0.01013 0.00711 0.01249 AFIX 43 H35C 4 0.918540 1.061493 0.955509 11.00000 -1.20000 AFIX 0 C36C 1 0.857965 1.110098 1.016168 11.00000 0.03245 0.03561 = 0.02235 0.00873 0.00200 0.01497 AFIX 43 H36C 4 0.888917 1.164221 1.024266 11.00000 -1.20000 AFIX 0 C37C 1 0.791575 1.089774 1.043824 11.00000 0.03134 0.04781 = 0.02980 0.00468 0.00836 0.01837 AFIX 43 H37C 4 0.778248 1.130788 1.069579 11.00000 -1.20000 AFIX 0 C38C 1 0.745196 1.009529 1.033554 11.00000 0.03121 0.04522 = 0.02523 0.00757 0.01274 0.01794 AFIX 43 H38C 4 0.701724 0.997802 1.052735 11.00000 -1.20000 AFIX 0 C39C 1 0.763343 0.946281 0.994625 11.00000 0.02822 0.03966 = 0.02303 0.01046 0.01109 0.01613 C40C 1 1.048107 0.965498 0.838992 11.00000 0.02710 0.02975 = 0.03064 0.00783 0.01599 0.00959 AFIX 43 H40C 4 1.089482 0.977238 0.817693 11.00000 -1.20000 AFIX 0 C41C 1 1.082555 0.992667 0.923143 11.00000 0.02654 0.04800 = 0.03209 0.01252 0.01707 0.00791 AFIX 43 H41C 4 1.146286 1.024079 0.958756 11.00000 -1.20000 AFIX 0 C42C 1 1.020061 0.972114 0.953489 11.00000 0.02990 0.04033 = 0.03018 0.00706 0.01427 0.01275 AFIX 43 H42C 4 1.042393 0.988784 1.010000 11.00000 -1.20000 AFIX 0 C43C 1 0.925576 0.927480 0.901449 11.00000 0.02839 0.03270 = 0.03154 0.00834 0.01809 0.01336 C44C 1 0.896823 0.902440 0.818375 11.00000 0.02845 0.03664 = 0.03186 0.01065 0.01499 0.00719 AFIX 43 H44C 4 0.833486 0.870134 0.781544 11.00000 -1.20000 AFIX 0 N1D 6 0.042978 0.234922 0.396690 11.00000 0.02743 0.03201 = 0.02370 0.00995 0.00485 0.00595 C1D 1 -0.035344 0.167748 0.334133 11.00000 0.02647 0.02945 = 0.03728 0.01484 0.00823 0.00260 AFIX 43 H1D 4 -0.057289 0.119859 0.340737 11.00000 -1.20000 AFIX 0 N2D 6 0.842482 0.949025 0.655110 11.00000 0.03573 0.02199 = 0.02903 0.00869 0.02050 0.00241 C2D 1 -0.084133 0.167457 0.260667 11.00000 0.03632 0.03088 = 0.03475 0.01284 0.01239 0.00265 AFIX 43 H2D 4 -0.135784 0.119227 0.216768 11.00000 -1.20000 AFIX 0 C3D 1 -0.054386 0.240826 0.253723 11.00000 0.03565 0.03426 = 0.03231 0.01566 0.00826 0.00207 AFIX 43 H3D 4 -0.089088 0.243298 0.206317 11.00000 -1.20000 AFIX 0 C4D 1 0.026525 0.310320 0.316816 11.00000 0.03449 0.02880 = 0.03021 0.01234 0.00892 0.00687 C5D 1 0.072973 0.303241 0.386291 11.00000 0.02996 0.03285 = 0.02756 0.00980 0.01040 0.00431 AFIX 43 H5D 4 0.128699 0.348879 0.428604 11.00000 -1.20000 AFIX 0 C6D 1 0.061598 0.391145 0.312102 11.00000 0.03380 0.03401 = 0.02637 0.01573 0.00794 0.00647 C7D 1 0.057841 0.458287 0.362984 11.00000 0.03437 0.03316 = 0.02933 0.02063 0.01485 0.01194 C8D 1 0.015872 0.450552 0.413546 11.00000 0.04062 0.04119 = 0.03721 0.02435 0.01723 0.01682 AFIX 43 H8D 4 -0.008840 0.399627 0.414290 11.00000 -1.20000 AFIX 0 C9D 1 0.010199 0.517080 0.462682 11.00000 0.04402 0.05019 = 0.04409 0.02217 0.02416 0.02055 AFIX 43 H9D 4 -0.021914 0.509419 0.492728 11.00000 -1.20000 AFIX 0 C10D 1 0.052877 0.595607 0.466877 11.00000 0.04451 0.04474 = 0.04394 0.02251 0.01851 0.02334 AFIX 43 H10D 4 0.053310 0.640988 0.503082 11.00000 -1.20000 AFIX 0 C11D 1 0.094598 0.606110 0.417235 11.00000 0.03491 0.03907 = 0.03314 0.01653 0.00979 0.01235 AFIX 43 H11D 4 0.121780 0.658410 0.419878 11.00000 -1.20000 AFIX 0 C12D 1 0.096298 0.539438 0.363570 11.00000 0.03538 0.03119 = 0.02732 0.01660 0.01631 0.01036 C13D 1 0.132716 0.546774 0.309296 11.00000 0.03745 0.03448 = 0.02919 0.01290 0.01907 0.00992 C14D 1 0.137062 0.480272 0.257290 11.00000 0.04209 0.04010 = 0.02938 0.01579 0.01814 0.01078 C15D 1 0.173670 0.490392 0.203371 11.00000 0.05919 0.03897 = 0.04294 0.02048 0.02443 0.01348 AFIX 43 H15D 4 0.192859 0.540411 0.199992 11.00000 -1.20000 AFIX 0 C16D 1 0.180762 0.424273 0.155039 11.00000 0.06476 0.04705 = 0.04757 0.02237 0.03531 0.01341 AFIX 43 H16D 4 0.206215 0.430719 0.120016 11.00000 -1.20000 AFIX 0 C17D 1 0.150055 0.348122 0.158455 11.00000 0.06576 0.04548 = 0.04471 0.01464 0.03175 0.01644 AFIX 43 H17D 4 0.154511 0.304366 0.125134 11.00000 -1.20000 AFIX 0 C18D 1 0.112867 0.337359 0.211382 11.00000 0.05506 0.03785 = 0.03810 0.01432 0.02310 0.01253 AFIX 43 H18D 4 0.094167 0.287051 0.214248 11.00000 -1.20000 AFIX 0 C19D 1 0.103635 0.402260 0.260264 11.00000 0.03961 0.03638 = 0.02550 0.01074 0.01350 0.01190 C20D 1 0.170060 0.629343 0.307844 11.00000 0.03881 0.03693 = 0.03687 0.02128 0.02092 0.01284 C21D 1 0.264162 0.685943 0.356162 11.00000 0.03744 0.03242 = 0.02309 0.01509 0.01362 0.01228 AFIX 43 H21D 4 0.302341 0.671256 0.389876 11.00000 -1.20000 AFIX 0 C22D 1 0.305660 0.763243 0.357857 11.00000 0.03788 0.03704 = 0.03287 0.01779 0.02649 0.01279 C23D 1 0.246893 0.782371 0.305002 11.00000 0.05461 0.04921 = 0.06245 0.03663 0.02860 0.01913 C24D 1 0.151943 0.727679 0.258688 11.00000 0.06090 0.06537 = 0.07049 0.04793 0.03090 0.02481 C25D 1 0.116363 0.651006 0.259427 11.00000 0.05293 0.06147 = 0.06414 0.03644 0.02589 0.02361 C26D 1 0.407383 0.819191 0.415258 11.00000 0.03517 0.03203 = 0.03593 0.01563 0.02161 0.01072 C27D 1 0.435978 0.866272 0.498524 11.00000 0.03508 0.02940 = 0.03329 0.01600 0.02256 0.00941 C28D 1 0.368707 0.863034 0.525790 11.00000 0.04078 0.02936 = 0.03769 0.01627 0.02172 0.01500 AFIX 43 H28D 4 0.305733 0.832662 0.487425 11.00000 -1.20000 AFIX 0 C29D 1 0.394938 0.904453 0.608993 11.00000 0.04279 0.03648 = 0.03780 0.01728 0.02334 0.02089 AFIX 43 H29D 4 0.350187 0.903289 0.626413 11.00000 -1.20000 AFIX 0 C30D 1 0.489563 0.947895 0.666134 11.00000 0.04965 0.03029 = 0.03285 0.01276 0.02265 0.01705 AFIX 43 H30D 4 0.507629 0.975375 0.722084 11.00000 -1.20000 AFIX 0 C31D 1 0.557793 0.950910 0.640877 11.00000 0.04189 0.02340 = 0.02750 0.01363 0.01606 0.01595 AFIX 43 H31D 4 0.620282 0.979002 0.680416 11.00000 -1.20000 AFIX 0 C32D 1 0.533467 0.912238 0.556860 11.00000 0.03937 0.02369 = 0.03471 0.01355 0.02203 0.01074 C33D 1 0.599766 0.914353 0.529533 11.00000 0.03982 0.02683 = 0.03436 0.01454 0.01724 0.01033 C34D 1 0.572453 0.871116 0.445571 11.00000 0.04125 0.03077 = 0.03344 0.01031 0.02151 0.01219 C35D 1 0.637617 0.874548 0.416413 11.00000 0.04338 0.04876 = 0.04057 0.01547 0.02906 0.01345 AFIX 43 H35D 4 0.700994 0.905912 0.453381 11.00000 -1.20000 AFIX 0 C36D 1 0.608497 0.831662 0.333058 11.00000 0.04587 0.05594 = 0.04124 0.01433 0.02910 0.01661 AFIX 43 H36D 4 0.652406 0.835918 0.314143 11.00000 -1.20000 AFIX 0 C37D 1 0.514176 0.782214 0.277206 11.00000 0.04431 0.04990 = 0.04748 0.01647 0.02300 0.01682 AFIX 43 H37D 4 0.495585 0.752397 0.221502 11.00000 -1.20000 AFIX 0 C38D 1 0.447745 0.777044 0.303913 11.00000 0.04407 0.03521 = 0.03845 0.01284 0.02238 0.01055 AFIX 43 H38D 4 0.384813 0.743651 0.266142 11.00000 -1.20000 AFIX 0 C39D 1 0.474959 0.821944 0.387667 11.00000 0.03777 0.03450 = 0.03286 0.01531 0.02289 0.01126 C40D 1 0.889700 1.030893 0.707816 11.00000 0.03906 0.01970 = 0.03779 0.01056 0.01582 0.00153 AFIX 43 H40D 4 0.952136 1.054894 0.746381 11.00000 -1.20000 AFIX 0 C41D 1 0.843445 1.078004 0.703221 11.00000 0.04031 0.02039 = 0.04115 0.00820 0.01662 0.00684 AFIX 43 H41D 4 0.874985 1.134685 0.738438 11.00000 -1.20000 AFIX 0 C42D 1 0.750463 1.041605 0.646619 11.00000 0.04352 0.02572 = 0.03881 0.01388 0.01561 0.01178 AFIX 43 H42D 4 0.720152 1.074370 0.645147 11.00000 -1.20000 AFIX 0 C43D 1 0.701079 0.958118 0.592148 11.00000 0.04069 0.02498 = 0.03345 0.01215 0.02045 0.00870 C44D 1 0.751460 0.914553 0.599123 11.00000 0.03785 0.02527 = 0.03205 0.01242 0.02183 0.00898 AFIX 43 H44D 4 0.721285 0.858104 0.563305 11.00000 -1.20000 AFIX 0 C1E 1 0.631588 0.865422 0.755359 11.00000 0.04078 0.03526 = 0.04058 0.01803 0.01223 0.01522 O1E 5 0.684478 0.941284 0.801798 11.00000 0.05143 0.02864 = 0.03682 0.01129 0.00961 0.00567 C2E 1 0.651148 0.817407 0.697388 11.00000 0.03451 0.04111 = 0.03794 0.02260 0.01929 0.01135 AFIX 43 H2E 4 0.702488 0.846044 0.692212 11.00000 -1.20000 AFIX 0 O2E 5 0.381093 0.269621 0.547858 11.00000 0.03583 0.03762 = 0.03597 0.01644 0.01205 0.01769 AFIX 147 H2E1 4 0.394765 0.233236 0.553305 11.00000 -1.50000 AFIX 0 C3E 1 0.603664 0.736166 0.650138 11.00000 0.03895 0.04247 = 0.03927 0.01957 0.02816 0.01718 C4E 1 0.626659 0.692377 0.588229 11.00000 0.05320 0.05045 = 0.05378 0.02344 0.03846 0.01600 AFIX 23 H4EA 4 0.687602 0.729418 0.598321 11.00000 -1.20000 H4EB 4 0.581555 0.678898 0.533475 11.00000 -1.20000 AFIX 0 C5E 1 0.627086 0.612395 0.590060 11.00000 0.05163 0.05015 = 0.05339 0.01607 0.03871 0.02101 AFIX 23 H5EA 4 0.638471 0.584615 0.546067 11.00000 -1.20000 H5EB 4 0.676918 0.625907 0.642395 11.00000 -1.20000 AFIX 0 C6E 1 0.533631 0.554385 0.579095 11.00000 0.04297 0.04079 = 0.03938 0.01516 0.02798 0.02008 AFIX 13 H6E 4 0.483801 0.539562 0.525378 11.00000 -1.20000 AFIX 0 C7E 1 0.533461 0.474803 0.583222 11.00000 0.04272 0.03981 = 0.04497 0.01180 0.02402 0.01996 AFIX 13 H7E 4 0.583453 0.491638 0.637681 11.00000 -1.20000 AFIX 0 C8E 1 0.548659 0.419112 0.518313 11.00000 0.05477 0.04885 = 0.06012 0.01165 0.03655 0.01905 AFIX 23 H8EA 4 0.512162 0.412296 0.463567 11.00000 -1.20000 H8EB 4 0.613942 0.441771 0.531740 11.00000 -1.20000 AFIX 0 C9E 1 0.515064 0.336644 0.523488 11.00000 0.05406 0.04966 = 0.05866 0.00941 0.03199 0.02374 AFIX 23 H9EA 4 0.567663 0.327678 0.549585 11.00000 -1.20000 H9EB 4 0.473485 0.290765 0.468554 11.00000 -1.20000 AFIX 0 C10E 1 0.463467 0.342603 0.575387 11.00000 0.04459 0.03752 = 0.04272 0.01447 0.01864 0.02490 AFIX 13 H10E 4 0.506647 0.357986 0.632286 11.00000 -1.20000 AFIX 0 C11E 1 0.442561 0.415163 0.575181 11.00000 0.04063 0.03795 = 0.04133 0.01298 0.01974 0.02018 C12E 1 0.427488 0.458908 0.646223 11.00000 0.04854 0.03905 = 0.04926 0.01329 0.03089 0.02081 AFIX 23 H12A 4 0.476438 0.470783 0.698282 11.00000 -1.20000 H12B 4 0.368205 0.422948 0.639897 11.00000 -1.20000 AFIX 0 C13E 1 0.428262 0.539862 0.647153 11.00000 0.04966 0.04279 = 0.04909 0.01658 0.03030 0.02253 AFIX 23 H13A 4 0.424031 0.568999 0.695571 11.00000 -1.20000 H13B 4 0.373314 0.526473 0.598723 11.00000 -1.20000 AFIX 0 C14E 1 0.514926 0.598454 0.648109 11.00000 0.03885 0.03948 = 0.03408 0.01482 0.02678 0.01791 AFIX 13 H14E 4 0.567941 0.614118 0.700175 11.00000 -1.20000 AFIX 0 C15E 1 0.515064 0.680267 0.650864 11.00000 0.03550 0.03656 = 0.03519 0.01543 0.02033 0.01542 C16E 1 0.516651 0.727282 0.731631 11.00000 0.03886 0.03625 = 0.03550 0.01256 0.02514 0.01475 AFIX 23 H16E 4 0.560857 0.723624 0.775950 11.00000 -1.20000 H16F 4 0.455541 0.699565 0.726934 11.00000 -1.20000 AFIX 0 C17E 1 0.542351 0.819133 0.756046 11.00000 0.04555 0.03408 = 0.03672 0.01582 0.02150 0.01058 AFIX 23 H17E 4 0.492092 0.823236 0.717888 11.00000 -1.20000 H17F 4 0.549208 0.845028 0.810998 11.00000 -1.20000 AFIX 0 C18E 1 0.428485 0.666591 0.578896 11.00000 0.03722 0.04646 = 0.04589 0.01782 0.00656 0.01787 AFIX 137 H18E 4 0.375576 0.647877 0.588251 11.00000 -1.50000 H18F 4 0.416881 0.625456 0.528125 11.00000 -1.50000 H18G 4 0.438847 0.717886 0.575299 11.00000 -1.50000 AFIX 0 C19E 1 0.356400 0.384052 0.493626 11.00000 0.03972 0.03919 = 0.06830 0.00904 -0.00163 0.01538 AFIX 137 H19A 4 0.302071 0.348313 0.493451 11.00000 -1.50000 H19B 4 0.363516 0.353710 0.448331 11.00000 -1.50000 H19C 4 0.349538 0.430609 0.487911 11.00000 -1.50000 AFIX 0 F1F 3 0.059935 0.202797 -0.035902 11.00000 0.14367 0.12314 = 0.07876 0.05827 0.06640 0.05423 B1F 2 0.120070 0.231460 -0.064626 11.00000 0.07417 0.08188 = 0.07412 0.03007 0.03832 0.05028 F2F 3 0.151753 0.314425 -0.039148 11.00000 0.09775 0.07877 = 0.09842 0.03059 0.02134 0.01902 F3F 3 0.189757 0.212254 -0.034161 11.00000 0.10190 0.11593 = 0.12320 0.01956 0.02991 0.06553 F4F 3 0.071164 0.190630 -0.148666 11.00000 0.09012 0.09444 = 0.08375 0.03851 0.04759 0.03513 F1G 3 0.149208 -0.144881 -0.537268 11.00000 0.09366 0.06334 = 0.08828 0.04509 0.06538 0.05091 B1G 2 0.118673 -0.150154 -0.480737 11.00000 0.07699 0.07063 = 0.06997 0.03812 0.05025 0.03875 F2G 3 0.180025 -0.158340 -0.420107 11.00000 0.10181 0.10432 = 0.10239 0.05417 0.04845 0.04264 F3G 3 0.030520 -0.213575 -0.513633 11.00000 0.09276 0.08071 = 0.09084 0.03356 0.04553 0.03533 F4G 3 0.118888 -0.076018 -0.444296 11.00000 0.11198 0.07644 = 0.07553 0.02808 0.06778 0.03760 B1H 2 0.692491 0.204466 1.196104 11.00000 0.17905 0.18152 = 0.20192 0.06800 0.08953 0.10550 F1H 3 0.611289 0.197040 1.198673 11.00000 0.11271 0.13817 = 0.16194 0.05935 0.06954 0.07860 F2H 3 0.700100 0.233313 1.139720 11.00000 0.17683 0.19864 = 0.20056 0.04056 0.11411 0.07860 F3H 3 0.767632 0.259761 1.272573 11.00000 0.19899 0.20233 = 0.24029 0.11232 0.05404 0.10441 F4H 3 0.702591 0.134955 1.165849 11.00000 0.22032 0.22105 = 0.26619 0.07298 0.09918 0.11806 F1I 3 0.930189 1.144417 1.494776 11.00000 0.04567 0.03641 = 0.05410 0.02780 0.02207 0.01103 B1I 2 0.867122 1.062496 1.456223 11.00000 0.08440 0.07395 = 0.08215 0.02973 0.04893 0.02743 F2I 3 0.779617 1.052196 1.412610 11.00000 0.09113 0.11630 = 0.12248 0.02874 0.02111 0.03053 F3I 3 0.891755 1.017771 1.405932 11.00000 0.10201 0.04958 = 0.07649 0.01644 0.03112 0.03086 F4I 3 0.853506 1.031639 1.509016 11.00000 0.13141 0.06703 = 0.11139 0.05000 0.06818 0.03993 O1Q 5 0.078783 0.002703 -0.320421 11.00000 0.03728 0.03126 = 0.05876 0.01446 0.01226 0.00595 O2Q 5 0.220483 0.109055 -0.153359 11.00000 0.03984 0.06467 = 0.05449 0.03110 0.02837 0.01769 O4Q 5 0.774383 0.213999 1.405487 11.00000 0.11813 0.12046 = 0.11978 0.04896 0.05537 0.05862 HKLF 4 REM MY828_11_0m_b_a.res in P1 REM R1 = 0.0937 for 15078 Fo > 4sig(Fo) and 0.1623 for all 26230 data REM 2627 parameters refined using 10956 restraints END WGHT 0.1892 0.0000 REM Highest difference peak 2.117, deepest hole -1.303, 1-sigma level 0.131 Q1 1 0.9741 1.0535 1.5387 11.00000 0.05 2.12 Q2 1 0.4705 0.9394 1.0999 11.00000 0.05 1.60 Q3 1 0.6500 1.0678 1.3184 11.00000 0.05 1.27 Q4 1 0.9583 0.3192 0.7428 11.00000 0.05 1.23 Q5 1 0.1637 -0.1973 -0.4598 11.00000 0.05 1.23 Q6 1 0.6038 0.0981 1.1064 11.00000 0.05 1.16 Q7 1 0.2180 -0.0649 -0.0789 11.00000 0.05 1.13 Q8 1 0.9983 0.4405 0.9725 11.00000 0.05 1.13 Q9 1 0.5094 0.9783 1.0602 11.00000 0.05 1.10 Q10 1 0.3894 0.7893 1.0191 11.00000 0.05 1.08 ; _shelx_res_checksum 25918 _shelx_hkl_file ; 1 0 0 632.74 19.90 2 0 0 1100.89 35.10 3 0 0 3803.62 116.19 4 0 0 1349.47 44.60 5 0 0 1206.68 41.30 6 0 0 994.40 36.20 7 0 0 287.27 21.00 8 0 0 173.88 15.70 9 0 0 54.79 14.60 10 0 0 48.70 15.60 11 0 0 113.29 18.40 12 0 0 96.79 19.90 13 0 0 8.40 20.20 14 0 0 108.19 25.80 15 0 0 139.79 28.30 16 0 0 30.20 28.80 17 0 0 -14.10 26.00 18 0 0 -33.70 31.30 19 -1 0 -41.50 33.50 18 -1 0 -46.10 30.90 18 -1 0 35.90 24.30 17 -1 0 90.09 30.90 16 -1 0 33.40 27.80 15 -1 0 40.90 25.60 14 -1 0 -11.40 20.30 13 -1 0 29.50 21.30 12 -1 0 140.09 22.50 11 -1 0 399.96 28.70 10 -1 0 144.29 17.40 9 -1 0 32.90 15.40 8 -1 0 469.95 25.10 7 -1 0 1371.96 48.40 6 -1 0 807.92 32.20 5 -1 0 1218.88 42.00 4 -1 0 2765.62 85.89 3 -1 0 4494.55 139.69 2 -1 0 536.05 18.30 2 -1 0 521.35 18.20 1 -1 0 1627.84 50.09 0 -1 0 1261.77 38.70 1 1 0 614.24 21.10 2 1 0 1851.01 57.79 3 1 0 6036.20 185.98 4 1 0 695.03 27.00 5 1 0 950.60 34.50 6 1 0 602.94 28.60 7 1 0 370.16 23.10 8 1 0 540.45 27.80 9 1 0 137.49 16.50 10 1 0 415.26 28.40 11 1 0 29.90 19.80 12 1 0 96.59 20.30 13 1 0 90.49 24.40 14 1 0 109.19 26.40 15 1 0 -13.40 26.90 16 1 0 -24.40 28.50 17 1 0 69.79 30.80 18 1 0 21.70 33.50 19 -2 0 -6.30 31.20 18 -2 0 5.10 24.20 18 -2 0 -18.20 30.30 17 -2 0 21.10 22.70 17 -2 0 6.90 29.10 16 -2 0 -13.60 23.40 16 -2 0 3.40 21.30 15 -2 0 -18.50 24.90 14 -2 0 266.67 25.00 13 -2 0 248.78 22.70 12 -2 0 218.18 20.50 11 -2 0 110.79 18.70 10 -2 0 271.87 23.50 9 -2 0 5.90 13.10 8 -2 0 473.15 26.80 7 -2 0 995.80 37.60 6 -2 0 1030.20 36.30 5 -2 0 439.66 22.00 4 -2 0 128.89 10.50 4 -2 0 111.09 9.90 3 -2 0 3676.83 112.79 3 -2 0 3581.24 112.19 2 -2 0 28.60 6.30 2 -2 0 30.50 6.00 1 -2 0 2449.35 75.69 1 -2 0 2393.36 73.69 0 -2 0 3067.39 97.19 0 -2 0 3329.67 99.39 1 2 0 5238.38 161.08 2 2 0 1525.65 49.00 3 2 0 1453.25 47.60 4 2 0 134.69 13.10 5 2 0 421.86 24.00 6 2 0 478.85 24.50 7 2 0 782.12 32.80 8 2 0 106.89 15.50 9 2 0 20.90 17.40 10 2 0 183.18 19.70 11 2 0 185.88 20.80 12 2 0 263.77 24.00 13 2 0 140.89 23.40 14 2 0 26.90 23.30 15 2 0 87.39 29.50 16 2 0 42.60 30.40 17 2 0 70.09 28.80 20 -3 0 49.90 33.70 19 -3 0 -4.70 27.80 18 -3 0 -13.80 29.80 18 -3 0 18.60 22.90 17 -3 0 -12.90 22.40 17 -3 0 -3.40 24.40 16 -3 0 92.99 22.50 16 -3 0 108.89 24.20 15 -3 0 2.70 21.20 15 -3 0 26.50 19.00 14 -3 0 30.40 20.30 14 -3 0 69.59 19.30 13 -3 0 22.30 21.00 13 -3 0 22.20 16.60 12 -3 0 36.70 19.00 12 -3 0 38.60 15.90 11 -3 0 346.77 26.10 11 -3 0 344.27 29.10 10 -3 0 364.96 24.50 10 -3 0 358.46 27.20 9 -3 0 51.29 14.50 9 -3 0 55.99 13.40 8 -3 0 48.10 12.00 8 -3 0 57.59 13.80 7 -3 0 248.08 18.70 7 -3 0 233.98 20.60 6 -3 0 1488.85 49.00 6 -3 0 1440.66 48.10 5 -3 0 1273.77 41.90 5 -3 0 1265.77 42.10 4 -3 0 3934.61 121.39 4 -3 0 3922.21 119.99 3 -3 0 941.51 32.70 3 -3 0 1001.60 32.80 2 -3 0 150.48 11.20 2 -3 0 137.79 12.20 1 -3 0 696.43 25.40 1 -3 0 699.73 24.10 0 -3 0 4605.24 143.29 0 -3 0 4808.42 145.09 -1 -3 0 2195.78 69.49 1 3 0 2217.58 68.69 2 3 0 374.76 19.10 3 3 0 369.36 19.80 4 3 0 1271.47 43.50 5 3 0 417.86 22.60 6 3 0 349.17 22.60 7 3 0 9.40 15.00 8 3 0 402.06 26.30 9 3 0 23.80 15.90 10 3 0 767.32 37.80 11 3 0 120.59 22.10 12 3 0 63.49 24.10 13 3 0 3.70 21.90 14 3 0 191.78 27.20 15 3 0 178.18 28.70 16 3 0 42.30 27.70 17 3 0 -70.39 32.30 20 -4 0 36.50 32.70 19 -4 0 -21.70 29.80 18 -4 0 59.59 23.80 18 -4 0 8.30 27.50 17 -4 0 49.10 26.80 17 -4 0 52.49 22.80 16 -4 0 41.40 21.20 16 -4 0 11.70 25.60 15 -4 0 8.90 19.60 15 -4 0 -7.50 20.50 14 -4 0 19.00 22.00 14 -4 0 5.60 18.20 13 -4 0 180.48 20.50 13 -4 0 175.48 19.00 12 -4 0 367.96 27.00 12 -4 0 428.66 31.30 11 -4 0 17.80 14.70 11 -4 0 14.20 16.30 10 -4 0 67.69 15.20 10 -4 0 77.59 13.60 9 -4 0 436.26 23.70 9 -4 0 407.46 23.20 8 -4 0 176.38 14.00 8 -4 0 139.69 14.70 7 -4 0 1979.90 64.39 7 -4 0 1989.00 63.79 6 -4 0 391.16 20.90 6 -4 0 402.66 20.00 5 -4 0 370.46 19.60 5 -4 0 369.06 18.90 4 -4 0 5851.21 179.48 4 -4 0 5761.52 176.48 3 -4 0 5304.97 165.68 3 -4 0 5431.16 163.88 2 -4 0 1566.04 51.19 2 -4 0 1638.94 51.49 1 -4 0 37.60 10.30 1 -4 0 30.40 10.10 0 -4 0 1072.99 38.70 0 -4 0 1135.59 39.30 -1 -4 0 668.53 27.90 1 4 0 601.44 25.20 -2 -4 0 2220.88 70.09 2 4 0 2138.69 68.99 3 4 0 1765.52 58.29 4 4 0 579.84 28.30 5 4 0 366.36 22.20 6 4 0 30.90 13.30 7 4 0 163.48 18.00 8 4 0 111.69 16.50 9 4 0 90.49 20.10 10 4 0 2.50 20.40 11 4 0 4.00 19.90 12 4 0 86.39 24.60 13 4 0 36.30 23.10 14 4 0 243.28 31.10 15 4 0 -0.20 30.20 16 4 0 -61.19 31.90 20 -5 0 7.40 30.50 19 -5 0 55.49 26.60 18 -5 0 58.19 27.40 18 -5 0 49.00 22.60 17 -5 0 33.60 26.10 17 -5 0 40.50 21.70 16 -5 0 23.10 24.30 16 -5 0 28.70 20.30 15 -5 0 358.46 31.90 15 -5 0 389.86 37.00 14 -5 0 78.29 18.90 14 -5 0 80.39 18.70 13 -5 0 536.75 31.40 13 -5 0 552.24 31.70 12 -5 0 126.09 17.00 12 -5 0 131.29 19.00 11 -5 0 129.49 15.70 11 -5 0 183.88 16.40 10 -5 0 35.30 14.60 10 -5 0 53.89 13.40 9 -5 0 938.71 35.60 9 -5 0 933.41 36.90 8 -5 0 226.38 18.20 8 -5 0 232.08 20.30 7 -5 0 642.84 26.80 7 -5 0 669.13 27.70 6 -5 0 181.78 17.10 6 -5 0 203.18 16.80 5 -5 0 473.45 22.50 5 -5 0 486.15 20.60 4 -5 0 3069.59 95.69 4 -5 0 3118.59 95.79 3 -5 0 2178.88 69.49 3 -5 0 2240.88 69.69 2 -5 0 3641.04 112.69 2 -5 0 3683.13 112.59 1 -5 0 238.68 20.30 1 -5 0 263.77 19.20 0 -5 0 210.68 20.40 0 -5 0 244.68 18.90 -1 -5 0 601.74 28.40 1 5 0 597.04 25.40 -2 -5 0 100.89 14.40 2 5 0 105.69 11.70 3 5 0 1741.63 57.49 4 5 0 767.72 31.50 5 5 0 4.00 12.80 6 5 0 602.64 31.50 7 5 0 9.90 14.80 8 5 0 228.98 19.80 9 5 0 60.59 20.00 10 5 0 2.30 18.50 11 5 0 117.39 24.70 12 5 0 -21.10 24.60 13 5 0 26.30 23.70 14 5 0 -28.10 27.90 15 5 0 35.20 31.70 16 5 0 17.70 29.70 21 -6 0 83.59 33.90 20 -6 0 53.29 32.40 19 -6 0 -20.60 27.70 18 -6 0 35.90 22.80 18 -6 0 24.30 27.40 17 -6 0 115.89 26.70 17 -6 0 56.19 22.50 16 -6 0 87.39 22.00 16 -6 0 85.39 20.20 15 -6 0 202.18 21.10 15 -6 0 185.88 24.40 14 -6 0 6.10 17.30 14 -6 0 -3.20 17.40 13 -6 0 19.00 17.60 13 -6 0 16.90 15.70 12 -6 0 306.07 27.10 12 -6 0 248.78 19.10 11 -6 0 469.45 25.90 11 -6 0 477.45 28.70 10 -6 0 616.14 27.50 10 -6 0 584.64 29.40 9 -6 0 305.27 22.50 9 -6 0 330.57 20.70 8 -6 0 577.94 25.30 8 -6 0 554.64 26.20 7 -6 0 542.65 24.60 7 -6 0 568.04 25.60 6 -6 0 2021.80 64.69 6 -6 0 2013.60 64.79 5 -6 0 1119.79 38.90 5 -6 0 1120.19 38.90 4 -6 0 726.83 27.50 4 -6 0 747.63 28.60 3 -6 0 184.78 16.30 3 -6 0 196.78 13.90 2 -6 0 187.18 14.70 2 -6 0 204.18 18.60 1 -6 0 1275.17 43.40 1 -6 0 1272.17 43.80 0 -6 0 1032.80 39.00 0 -6 0 1007.20 38.40 -1 -6 0 92.99 15.40 1 6 0 74.79 12.00 -2 -6 0 912.51 36.40 2 6 0 916.31 33.90 3 6 0 414.56 23.10 4 6 0 947.21 38.40 5 6 0 171.58 16.50 6 6 0 569.24 29.20 7 6 0 40.60 17.70 8 6 0 263.47 23.00 9 6 0 115.59 21.40 10 6 0 265.97 26.70 11 6 0 5.70 24.30 12 6 0 22.60 26.40 13 6 0 48.70 27.40 14 6 0 103.49 31.20 15 6 0 0.10 30.70 21 -7 0 -27.90 31.50 20 -7 0 50.69 29.50 19 -7 0 56.99 29.20 18 -7 0 64.49 26.30 18 -7 0 28.50 21.60 17 -7 0 -6.70 24.50 17 -7 0 -9.40 19.50 16 -7 0 75.59 22.90 16 -7 0 84.09 20.50 15 -7 0 61.19 18.60 15 -7 0 107.29 22.10 14 -7 0 27.40 16.60 14 -7 0 27.50 19.20 13 -7 0 373.06 26.10 13 -7 0 333.87 30.10 12 -7 0 374.56 24.60 12 -7 0 342.87 27.90 11 -7 0 316.47 25.60 11 -7 0 301.87 22.10 10 -7 0 13.50 12.30 10 -7 0 -6.00 12.30 9 -7 0 226.58 21.00 9 -7 0 213.68 19.60 8 -7 0 1046.80 38.00 8 -7 0 1011.60 37.30 7 -7 0 1745.03 57.89 7 -7 0 1780.22 57.99 6 -7 0 190.38 16.20 6 -7 0 185.58 13.90 5 -7 0 128.59 12.90 5 -7 0 125.59 12.80 4 -7 0 806.52 30.60 4 -7 0 791.22 30.10 3 -7 0 674.43 28.90 3 -7 0 734.23 28.40 2 -7 0 1557.04 52.49 2 -7 0 1580.14 52.79 1 -7 0 411.26 24.60 1 -7 0 441.96 26.10 0 -7 0 101.19 13.80 0 -7 0 99.29 14.40 -1 -7 0 885.21 35.80 1 7 0 887.21 34.20 -2 -7 0 78.99 18.20 2 7 0 120.89 14.40 3 7 0 1471.95 50.89 4 7 0 159.08 15.80 5 7 0 37.60 14.90 6 7 0 126.49 18.00 7 7 0 530.75 30.80 8 7 0 376.66 30.10 9 7 0 142.29 23.40 10 7 0 54.29 21.20 11 7 0 166.08 25.10 12 7 0 149.69 26.60 13 7 0 65.69 26.00 14 7 0 9.60 30.80 21 -8 0 -8.20 31.20 20 -8 0 2.10 29.60 19 -8 0 54.69 28.10 18 -8 0 18.90 19.70 18 -8 0 5.10 26.10 17 -8 0 16.20 17.80 17 -8 0 -7.50 24.30 16 -8 0 8.10 21.00 16 -8 0 22.50 17.10 15 -8 0 95.89 20.90 15 -8 0 101.79 18.30 14 -8 0 8.60 15.80 14 -8 0 23.00 16.80 13 -8 0 25.90 15.00 13 -8 0 32.20 17.20 12 -8 0 37.80 15.70 12 -8 0 33.40 14.40 11 -8 0 63.19 13.80 11 -8 0 54.09 14.10 10 -8 0 452.05 25.70 10 -8 0 448.86 24.60 9 -8 0 36.10 12.50 9 -8 0 38.90 12.30 8 -8 0 23.10 10.60 8 -8 0 51.09 12.90 7 -8 0 22.60 11.50 7 -8 0 28.60 12.70 6 -8 0 153.38 14.10 6 -8 0 171.28 14.10 5 -8 0 3268.87 103.19 5 -8 0 3335.67 103.59 4 -8 0 2709.73 84.89 4 -8 0 2649.53 84.59 3 -8 0 930.71 35.40 3 -8 0 899.81 36.20 2 -8 0 1884.41 60.89 2 -8 0 1780.22 55.79 2 -8 0 1828.42 61.59 1 -8 0 213.08 20.00 1 -8 0 186.88 16.70 0 -8 0 714.53 34.20 0 -8 0 688.33 30.80 -1 -8 0 603.64 31.40 1 8 0 687.73 29.40 -2 -8 0 943.51 42.20 2 8 0 976.90 36.50 3 8 0 77.89 16.00 4 8 0 52.59 16.30 5 8 0 173.88 18.30 6 8 0 402.76 27.90 7 8 0 168.88 22.30 8 8 0 2.00 21.30 9 8 0 93.89 24.20 10 8 0 247.38 25.40 11 8 0 151.58 25.20 12 8 0 53.69 25.50 13 8 0 -9.80 26.00 14 8 0 -58.69 31.80 20 -9 0 15.70 27.90 19 -9 0 39.60 26.40 18 -9 0 -9.80 19.50 18 -9 0 5.10 24.20 17 -9 0 45.60 19.10 17 -9 0 48.10 21.90 16 -9 0 128.49 19.90 16 -9 0 131.79 22.20 15 -9 0 153.98 19.60 15 -9 0 134.49 20.20 14 -9 0 12.40 16.00 14 -9 0 17.00 17.60 13 -9 0 29.40 16.90 13 -9 0 41.80 15.40 12 -9 0 244.08 22.60 12 -9 0 256.07 19.90 11 -9 0 145.09 16.20 11 -9 0 149.39 14.80 10 -9 0 990.60 39.70 10 -9 0 998.00 38.30 9 -9 0 84.49 13.90 9 -9 0 98.19 14.20 8 -9 0 134.29 14.70 8 -9 0 142.59 14.20 7 -9 0 195.88 15.60 7 -9 0 226.38 20.90 6 -9 0 516.65 24.80 6 -9 0 509.45 25.80 5 -9 0 1039.10 38.80 5 -9 0 1059.59 39.90 4 -9 0 198.98 16.00 4 -9 0 218.98 20.00 3 -9 0 93.29 16.20 3 -9 0 84.49 14.50 2 -9 0 516.15 30.00 2 -9 0 551.24 28.70 1 -9 0 470.65 28.50 1 -9 0 486.45 27.70 0 -9 0 412.06 30.10 -1 -9 0 631.44 35.30 1 9 0 650.93 29.90 -2 -9 0 74.59 17.70 2 9 0 87.89 15.60 3 9 0 111.09 15.90 4 9 0 204.48 18.50 5 9 0 21.60 18.70 6 9 0 63.39 19.90 7 9 0 34.80 18.70 8 9 0 100.69 21.40 9 9 0 241.68 28.20 10 9 0 88.99 23.70 11 9 0 12.20 26.60 12 9 0 29.40 29.40 13 9 0 75.59 31.20 19 -10 0 39.70 24.70 18 -10 0 10.30 23.30 18 -10 0 52.09 20.80 17 -10 0 169.98 24.60 17 -10 0 160.78 21.20 16 -10 0 79.99 18.80 16 -10 0 95.99 21.00 15 -10 0 374.26 32.40 15 -10 0 343.87 28.10 14 -10 0 90.69 19.10 14 -10 0 135.89 17.90 13 -10 0 311.17 27.70 13 -10 0 291.67 26.50 12 -10 0 279.77 24.30 12 -10 0 279.07 20.50 11 -10 0 57.29 14.70 11 -10 0 66.49 13.90 10 -10 0 85.09 14.70 10 -10 0 92.39 14.90 9 -10 0 230.68 21.20 9 -10 0 252.97 24.30 8 -10 0 291.87 23.20 8 -10 0 290.97 23.10 7 -10 0 987.20 37.70 7 -10 0 927.41 37.90 6 -10 0 253.07 21.90 6 -10 0 228.48 20.60 5 -10 0 741.43 31.90 5 -10 0 734.13 31.50 4 -10 0 40.40 14.40 4 -10 0 30.40 13.60 3 -10 0 1060.49 40.30 3 -10 0 1012.80 39.90 3 -10 0 1012.10 32.40 2 -10 0 1495.65 53.79 2 -10 0 1497.65 54.69 1 -10 0 204.28 19.10 1 -10 0 218.08 21.10 0 -10 0 156.88 19.20 0 10 0 159.48 16.00 -1 -10 0 269.87 23.10 1 10 0 231.18 21.10 -2 -10 0 443.86 31.20 2 10 0 469.05 28.70 3 10 0 165.28 19.70 4 10 0 20.80 18.20 5 10 0 96.89 21.10 6 10 0 202.48 23.40 7 10 0 268.57 26.70 8 10 0 127.19 25.90 9 10 0 -20.20 24.60 10 10 0 -8.40 26.40 11 10 0 88.49 26.60 12 10 0 45.70 27.40 18 -11 0 16.40 23.60 18 -11 0 7.00 30.00 17 -11 0 -12.00 17.10 17 -11 0 -4.30 21.40 16 -11 0 19.30 17.80 16 -11 0 19.40 19.50 15 -11 0 355.36 28.90 15 -11 0 398.96 31.90 14 -11 0 196.28 19.50 14 -11 0 207.88 21.20 13 -11 0 -0.80 15.60 13 -11 0 3.80 17.20 12 -11 0 47.00 16.40 12 -11 0 45.60 15.80 11 -11 0 385.96 26.30 11 -11 0 387.66 26.60 10 -11 0 56.09 14.70 10 -11 0 74.69 15.90 9 -11 0 283.77 24.30 9 -11 0 274.07 24.00 8 -11 0 79.99 15.50 8 -11 0 74.89 15.80 7 -11 0 90.49 15.60 7 -11 0 108.49 15.00 6 -11 0 165.98 16.20 6 -11 0 164.58 18.50 5 -11 0 550.64 30.70 5 -11 0 524.95 28.30 4 -11 0 248.68 19.00 4 -11 0 276.47 21.10 3 -11 0 99.09 17.00 3 -11 0 105.49 16.70 2 -11 0 25.30 16.50 2 -11 0 26.20 18.30 1 -11 0 324.17 28.80 1 -11 0 324.87 30.90 0 -11 0 777.02 40.80 0 11 0 790.12 34.50 -1 -11 0 113.99 20.00 1 11 0 108.29 15.50 -2 -11 0 179.88 24.30 2 11 0 194.28 18.00 3 11 0 59.99 18.90 4 11 0 93.79 18.50 5 11 0 265.07 23.50 6 11 0 44.70 22.40 7 11 0 38.00 23.70 8 11 0 28.20 25.70 9 11 0 76.79 26.40 10 11 0 86.39 28.90 11 11 0 24.60 26.30 17 -12 0 57.09 22.20 17 -12 0 29.10 19.50 16 -12 0 82.69 20.70 16 -12 0 83.89 19.20 15 -12 0 13.30 18.90 15 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146.69 19.50 14 -13 0 173.48 21.30 13 -13 0 119.29 18.20 13 -13 0 159.38 20.40 12 -13 0 288.17 22.70 12 -13 0 294.57 22.10 11 -13 0 27.70 17.10 11 -13 0 64.59 17.70 10 -13 0 15.20 17.20 10 -13 0 19.30 17.40 9 -13 0 200.58 18.70 9 -13 0 267.47 20.20 8 -13 0 80.09 16.70 8 -13 0 95.19 17.50 7 -13 0 434.16 31.50 7 -13 0 484.45 31.70 6 -13 0 121.19 20.30 6 -13 0 120.29 18.10 5 -13 0 388.66 32.40 5 -13 0 367.66 30.30 4 -13 0 430.76 30.80 4 -13 0 454.15 33.90 3 -13 0 510.85 33.90 3 -13 0 507.55 35.90 2 -13 0 325.47 31.30 2 -13 0 326.17 31.10 1 -13 0 197.68 23.00 0 -13 0 464.65 34.70 0 13 0 469.25 27.60 -1 -13 0 495.25 41.40 1 13 0 498.95 32.90 2 13 0 241.88 23.70 3 13 0 159.68 20.80 4 13 0 10.90 19.70 5 13 0 148.79 26.00 6 13 0 148.99 23.60 7 13 0 90.19 24.40 8 13 0 129.39 29.40 9 13 0 19.30 25.50 10 13 0 10.80 29.70 17 -14 0 -14.00 19.00 16 -14 0 8.40 18.60 15 -14 0 157.08 20.50 15 -14 0 180.78 22.60 14 -14 0 17.60 17.90 14 -14 0 53.99 19.90 13 -14 0 66.09 18.90 13 -14 0 55.99 20.00 12 -14 0 61.19 18.70 12 -14 0 72.79 19.50 11 -14 0 108.59 19.60 11 -14 0 114.19 20.10 10 -14 0 174.08 20.30 10 -14 0 165.68 20.90 9 -14 0 76.39 18.80 9 -14 0 66.89 20.20 8 -14 0 53.69 17.80 8 -14 0 15.80 18.90 7 -14 0 96.59 18.70 7 -14 0 86.99 18.70 6 -14 0 131.69 19.40 6 -14 0 146.19 22.10 5 -14 0 1.80 20.50 5 -14 0 -10.80 17.40 4 -14 0 29.50 21.20 4 -14 0 25.70 18.70 3 -14 0 14.20 20.00 3 -14 0 0.60 21.70 2 -14 0 14.70 21.10 2 -14 0 -8.60 22.70 1 -14 0 421.56 35.70 -1 14 0 451.65 30.40 0 -14 0 586.94 42.50 0 14 0 534.65 31.30 -1 -14 0 229.38 29.30 1 14 0 215.38 20.70 2 14 0 86.69 22.00 3 14 0 56.99 22.30 4 14 0 190.98 26.70 5 14 0 243.58 26.50 6 14 0 113.79 24.00 7 14 0 -3.00 27.20 8 14 0 -9.10 28.20 9 14 0 47.20 30.90 17 -15 0 76.89 20.70 16 -15 0 10.90 19.70 15 -15 0 28.10 19.80 14 -15 0 24.10 19.40 13 -15 0 102.59 19.90 13 -15 0 145.79 22.80 12 -15 0 84.09 20.60 12 -15 0 43.30 20.00 11 -15 0 130.19 20.60 11 -15 0 142.69 20.80 10 -15 0 61.29 21.10 10 -15 0 97.49 20.80 9 -15 0 50.49 21.00 9 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9.70 24.40 3 -16 0 245.88 25.80 3 -16 0 184.68 25.70 2 -16 0 65.99 24.20 -2 16 0 121.49 20.20 1 -16 0 47.50 27.30 -1 16 0 44.70 20.00 0 -16 0 138.69 26.60 0 16 0 130.69 19.90 -1 -16 0 130.89 27.80 1 16 0 193.88 24.50 2 16 0 118.19 22.50 3 16 0 48.00 25.70 4 16 0 -2.50 22.70 5 16 0 87.49 24.80 6 16 0 103.79 29.70 7 16 0 101.79 30.40 16 -17 0 49.50 21.50 15 -17 0 -32.70 21.80 14 -17 0 20.90 22.10 13 -17 0 -9.70 20.60 12 -17 0 55.89 21.70 11 -17 0 73.99 23.90 10 -17 0 60.89 22.90 10 -17 0 19.30 20.60 9 -17 0 51.49 23.40 9 -17 0 105.19 22.40 8 -17 0 52.79 21.90 8 -17 0 63.99 25.40 7 -17 0 84.99 22.30 7 -17 0 60.29 22.10 6 -17 0 92.29 26.00 6 -17 0 64.39 22.00 5 -17 0 91.09 23.50 5 -17 0 110.59 24.10 4 -17 0 23.90 23.80 4 -17 0 33.20 26.90 3 -17 0 30.10 24.30 2 -17 0 110.29 28.60 -2 17 0 93.69 20.50 1 -17 0 133.09 29.80 -1 17 0 126.79 22.20 0 -17 0 149.69 31.80 0 17 0 151.38 21.90 1 17 0 20.10 20.70 2 17 0 -11.40 24.50 3 17 0 36.30 26.00 4 17 0 184.58 29.30 5 17 0 98.79 29.30 6 17 0 -39.00 28.60 16 -18 0 -11.40 22.60 15 -18 0 -4.50 22.30 14 -18 0 8.40 23.10 13 -18 0 83.09 24.80 12 -18 0 31.70 23.10 11 -18 0 -27.60 23.90 10 -18 0 19.10 24.70 9 -18 0 10.60 25.40 9 -18 0 23.00 23.20 8 -18 0 87.39 23.00 8 -18 0 69.99 26.50 7 -18 0 233.28 26.10 7 -18 0 244.28 29.90 6 -18 0 87.29 28.10 6 -18 0 83.99 23.60 5 -18 0 27.80 23.60 5 -18 0 22.30 27.20 4 -18 0 79.59 25.40 4 -18 0 30.10 25.10 3 -18 0 149.39 27.40 -3 18 0 172.28 23.10 2 -18 0 118.39 26.90 -2 18 0 98.49 21.80 1 -18 0 70.59 30.40 -1 18 0 40.30 22.00 0 -18 0 15.30 31.20 0 18 0 -9.00 22.00 1 18 0 42.80 25.70 2 18 0 76.69 23.70 3 18 0 78.19 26.50 4 18 0 22.00 24.70 5 18 0 -20.00 29.20 16 -19 0 -23.30 24.60 15 -19 0 15.80 23.40 14 -19 0 -33.70 24.10 13 -19 0 31.40 23.90 12 -19 0 -14.60 24.80 11 -19 0 121.09 27.30 10 -19 0 57.79 23.70 9 -19 0 281.97 31.20 8 -19 0 33.90 23.90 7 -19 0 21.60 28.10 7 -19 0 25.80 23.90 6 -19 0 25.70 28.50 6 -19 0 28.20 24.80 5 -19 0 95.89 26.40 5 -19 0 44.40 25.60 4 -19 0 177.28 28.70 3 -19 0 76.49 30.20 -3 19 0 93.79 21.90 2 -19 0 7.20 28.90 -2 19 0 11.50 21.90 1 -19 0 23.10 32.00 -1 19 0 0.00 23.00 0 19 0 40.70 25.00 1 19 0 43.20 26.60 2 19 0 83.99 28.80 3 19 0 14.20 28.90 4 19 0 -27.00 39.90 16 -20 0 5.80 38.80 15 -20 0 -17.70 26.20 14 -20 0 -29.80 26.40 13 -20 0 -1.30 26.70 12 -20 0 89.69 26.20 11 -20 0 19.20 26.50 10 -20 0 3.40 26.70 9 -20 0 31.30 24.50 8 -20 0 17.10 27.10 7 -20 0 105.69 30.70 6 -20 0 68.99 26.80 5 -20 0 74.69 31.10 4 -20 0 50.99 29.10 -4 20 0 37.10 20.70 3 -20 0 16.90 29.70 -3 20 0 23.90 23.00 2 -20 0 101.99 33.20 -2 20 0 136.89 25.80 1 -20 0 117.59 31.60 -1 20 0 81.99 25.00 0 20 0 -29.50 26.20 1 20 0 -56.39 26.00 2 20 0 35.20 28.60 15 -21 0 4.10 26.30 14 -21 0 -37.90 25.60 13 -21 0 6.80 26.30 12 -21 0 55.39 27.40 11 -21 0 10.90 28.50 10 -21 0 17.90 28.60 9 -21 0 17.00 28.40 8 -21 0 80.49 29.30 7 -21 0 87.09 31.10 6 -21 0 57.79 31.20 5 -21 0 2.10 31.60 4 -21 0 7.30 31.20 3 -21 0 164.08 33.30 -3 21 0 177.78 27.10 2 -21 0 50.99 31.00 -2 21 0 41.20 25.20 1 -21 0 -15.10 30.50 -1 21 0 -6.80 26.30 0 21 0 36.80 27.90 1 21 0 -10.20 28.10 15 -22 0 47.10 29.20 14 -22 0 38.60 28.30 13 -22 0 -15.00 28.20 12 -22 0 21.30 27.90 11 -22 0 -23.40 28.30 10 -22 0 80.29 31.20 9 -22 0 5.00 30.60 8 -22 0 21.90 27.60 7 -22 0 1.10 29.90 6 -22 0 66.59 33.10 5 -22 0 83.39 33.40 4 -22 0 127.19 35.30 3 -22 0 17.50 33.90 14 -23 0 6.10 29.20 13 -23 0 24.30 30.70 12 -23 0 56.49 31.40 11 -23 0 30.20 31.60 10 -23 0 24.90 31.10 9 -23 0 7.80 30.80 8 -23 0 20.00 32.30 7 -23 0 1.40 32.40 6 -23 0 126.59 33.30 5 -23 0 -15.10 33.90 14 -24 0 18.00 31.50 13 -24 0 49.99 29.30 12 -24 0 12.90 31.20 11 -24 0 41.40 32.70 10 -24 0 56.29 33.50 9 -24 0 11.10 29.40 8 -24 0 39.80 46.80 7 -24 1 23.30 43.10 8 -24 1 30.30 34.30 9 -24 1 10.70 31.80 10 -24 1 30.40 29.00 11 -24 1 23.60 30.70 12 -24 1 40.40 30.30 13 -24 1 34.10 30.30 14 -24 1 30.60 31.90 4 -23 1 3.50 36.60 5 -23 1 39.50 29.90 6 -23 1 34.30 31.90 7 -23 1 86.49 33.90 8 -23 1 31.40 32.10 9 -23 1 11.30 30.80 10 -23 1 7.20 30.10 11 -23 1 83.29 32.20 12 -23 1 19.40 31.00 13 -23 1 -6.70 30.50 14 -23 1 45.00 28.90 15 -23 1 16.70 30.10 16 -23 1 -28.60 50.19 2 -22 1 56.69 33.40 3 -22 1 47.80 32.20 4 -22 1 0.40 31.10 5 -22 1 76.99 33.00 6 -22 1 113.79 32.60 7 -22 1 0.00 30.70 8 -22 1 32.30 29.90 9 -22 1 26.80 28.10 10 -22 1 40.60 30.50 11 -22 1 24.50 26.20 12 -22 1 76.49 30.60 13 -22 1 6.50 29.20 14 -22 1 2.00 27.70 15 -22 1 -18.30 28.50 16 -22 1 -30.80 27.60 2 21 -1 68.09 29.20 1 21 -1 -26.60 26.50 0 21 -1 29.80 25.30 1 -21 1 49.60 35.40 2 -21 1 53.99 32.70 3 -21 1 11.30 27.90 4 -21 1 79.59 32.00 5 -21 1 82.29 32.40 6 -21 1 33.00 29.50 7 -21 1 18.30 26.60 8 -21 1 97.49 29.60 9 -21 1 130.79 29.90 10 -21 1 13.40 27.30 11 -21 1 3.30 27.40 12 -21 1 16.00 27.90 13 -21 1 52.19 29.00 14 -21 1 -36.30 27.50 15 -21 1 -29.70 24.50 16 -21 1 -6.00 26.60 3 20 -1 4.10 27.70 2 20 -1 94.39 28.50 1 20 -1 22.80 25.50 0 20 -1 22.10 24.90 0 -20 1 98.09 35.30 -1 20 -1 21.60 24.10 1 -20 1 25.70 31.30 -2 20 -1 74.99 22.80 2 -20 1 78.19 30.80 -3 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361.56 18.80 7 -6 2 186.88 17.90 7 -6 2 228.88 16.20 8 -6 2 516.05 26.20 8 -6 2 496.25 24.80 9 -6 2 392.46 23.00 9 -6 2 401.26 22.80 10 -6 2 88.59 14.20 10 -6 2 79.89 14.20 11 -6 2 114.49 16.60 11 -6 2 118.69 17.50 12 -6 2 467.15 31.10 12 -6 2 511.55 31.30 13 -6 2 190.58 21.70 13 -6 2 188.18 20.80 14 -6 2 158.88 21.50 14 -6 2 114.79 19.30 15 -6 2 46.00 21.30 15 -6 2 26.60 21.60 16 -6 2 8.10 22.30 16 -6 2 10.40 21.00 17 -6 2 7.10 25.60 17 -6 2 43.40 22.90 18 -6 2 56.29 25.20 18 -6 2 68.99 28.20 19 -6 2 -6.20 29.00 19 -6 2 2.50 25.20 20 -6 2 -38.60 30.90 20 -6 2 9.20 38.30 16 5 -2 -12.50 31.80 15 5 -2 22.80 30.30 14 5 -2 181.28 27.00 13 5 -2 193.88 25.30 12 5 -2 86.59 21.60 11 5 -2 215.28 22.70 10 5 -2 204.98 21.40 9 5 -2 252.77 22.50 8 5 -2 220.18 18.90 7 5 -2 15.50 13.70 6 5 -2 64.59 15.20 5 5 -2 871.71 34.00 4 5 -2 1806.22 59.09 3 5 -2 520.05 23.20 -3 -5 2 539.05 27.50 2 5 -2 103.59 10.60 -2 -5 2 104.39 11.10 -2 -5 2 97.89 12.60 1 5 -2 1778.32 56.59 -1 -5 2 1770.22 55.89 -1 -5 2 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67.29 20.80 11 4 -2 493.25 33.10 10 4 -2 47.00 18.90 9 4 -2 281.07 22.20 8 4 -2 297.97 24.40 7 4 -2 1451.95 51.09 6 4 -2 115.99 13.90 5 4 -2 16.00 11.70 4 4 -2 349.77 21.90 3 4 -2 1127.99 38.90 -3 -4 2 1085.19 38.90 2 4 -2 841.42 30.60 -2 -4 2 900.11 33.30 -2 -4 2 890.71 30.80 1 4 -2 5432.66 167.18 -1 -4 2 5486.45 166.28 -1 -4 2 5463.65 166.98 0 4 -2 560.54 19.60 0 -4 2 553.24 23.40 0 -4 2 513.35 20.20 1 -4 2 2083.49 65.59 1 -4 2 2088.39 64.09 2 -4 2 25.80 5.80 2 -4 2 23.50 10.00 3 -4 2 400.66 16.40 3 -4 2 391.66 19.30 4 -4 2 695.13 26.50 4 -4 2 700.83 25.00 5 -4 2 1800.22 56.69 5 -4 2 1768.82 57.59 6 -4 2 517.75 23.20 6 -4 2 543.25 25.30 7 -4 2 223.98 20.60 7 -4 2 221.78 18.80 8 -4 2 672.03 29.50 8 -4 2 691.43 29.10 9 -4 2 405.26 24.90 9 -4 2 393.06 26.30 10 -4 2 307.37 25.20 10 -4 2 300.17 26.50 11 -4 2 23.20 16.60 11 -4 2 28.40 15.10 12 -4 2 172.68 18.70 12 -4 2 179.98 21.00 13 -4 2 151.48 19.70 13 -4 2 160.58 22.00 14 -4 2 216.98 25.10 14 -4 2 186.48 21.40 15 -4 2 107.19 23.70 15 -4 2 93.29 24.00 16 -4 2 19.20 22.40 16 -4 2 14.10 25.10 17 -4 2 8.20 27.70 17 -4 2 48.50 24.30 18 -4 2 14.90 29.60 18 -4 2 18.40 25.40 19 -4 2 45.70 26.00 19 -4 2 0.00 30.60 18 3 -2 59.29 34.40 17 3 -2 52.79 32.70 16 3 -2 -9.70 26.20 15 3 -2 24.20 28.70 14 3 -2 95.39 26.90 13 3 -2 50.49 21.80 12 3 -2 183.78 24.60 11 3 -2 265.97 22.30 10 3 -2 18.00 17.90 9 3 -2 351.56 25.80 8 3 -2 1165.68 45.70 7 3 -2 1045.50 39.70 6 3 -2 163.48 14.90 5 3 -2 554.24 26.90 4 3 -2 604.54 25.00 3 3 -2 3929.01 118.09 -3 -3 2 3854.01 118.29 -3 -3 2 3726.33 117.79 2 3 -2 1817.62 58.69 -2 -3 2 1890.01 59.39 -2 -3 2 1867.41 58.89 1 3 -2 5900.01 177.08 -1 -3 2 5657.03 177.68 -1 -3 2 5767.92 176.48 0 3 -2 507.65 17.40 0 -3 2 509.65 20.10 1 -3 2 475.25 19.60 2 -3 2 7042.60 211.68 2 -3 2 6886.51 215.68 3 -3 2 239.18 15.80 3 -3 2 256.87 13.30 4 -3 2 328.27 18.20 4 -3 2 352.76 16.80 5 -3 2 358.46 21.70 5 -3 2 383.06 19.20 6 -3 2 66.59 11.50 6 -3 2 74.09 10.90 7 -3 2 1149.08 40.10 8 -3 2 475.45 25.80 9 -3 2 168.68 17.00 10 -3 2 92.99 16.60 11 -3 2 303.37 29.00 12 -3 2 36.40 19.60 13 -3 2 152.58 21.70 13 -3 2 198.28 22.70 14 -3 2 23.80 19.90 14 -3 2 11.20 22.20 15 -3 2 -40.50 24.10 15 -3 2 -5.40 21.20 16 -3 2 55.69 23.90 16 -3 2 -14.50 25.80 17 -3 2 1.90 27.10 17 -3 2 61.09 24.20 18 -3 2 -30.40 28.80 18 -3 2 30.30 26.00 19 -3 2 -37.70 31.80 19 -3 2 14.60 26.00 18 2 -2 -15.30 33.30 17 2 -2 0.20 30.70 16 2 -2 52.39 26.00 15 2 -2 86.69 25.40 14 2 -2 92.29 24.00 13 2 -2 -9.30 23.10 12 2 -2 37.20 21.90 11 2 -2 295.37 27.90 10 2 -2 611.94 32.20 9 2 -2 355.16 25.10 8 2 -2 40.20 13.70 7 2 -2 480.65 25.30 6 2 -2 1662.53 56.29 5 2 -2 43.30 11.70 4 2 -2 1299.37 44.60 3 2 -2 4607.44 138.39 -3 -2 2 4443.36 138.39 2 2 -2 433.46 18.50 -2 -2 2 403.36 19.50 -2 -2 2 420.16 18.40 1 2 -2 844.52 27.70 -1 -2 2 866.71 28.00 -1 -2 2 840.52 28.00 0 -2 2 2671.93 82.59 1 -2 2 1401.26 44.00 2 -2 2 1312.07 43.80 2 -2 2 1394.86 42.20 3 -2 2 2062.69 64.29 3 -2 2 2079.39 65.49 4 -2 2 3340.47 102.79 5 -2 2 1649.44 53.49 6 -2 2 112.39 12.50 7 -2 2 203.78 15.40 8 -2 2 149.19 15.40 9 -2 2 215.18 17.60 10 -2 2 518.35 31.00 11 -2 2 168.68 20.30 12 -2 2 7.30 19.40 13 -2 2 14.70 21.90 14 -2 2 73.19 24.40 15 -2 2 53.49 25.60 16 -2 2 20.50 27.10 16 -2 2 56.59 22.50 17 -2 2 10.00 23.60 17 -2 2 -8.60 25.40 18 -2 2 -4.60 25.10 18 -2 2 -26.20 30.90 19 -2 2 -24.90 32.80 19 -2 2 48.10 28.00 19 1 -2 -4.90 37.40 18 1 -2 -6.00 32.50 17 1 -2 69.09 31.10 16 1 -2 62.39 29.50 15 1 -2 77.59 27.20 14 1 -2 17.90 21.70 13 1 -2 81.09 21.00 12 1 -2 362.66 27.30 11 1 -2 118.29 19.00 10 1 -2 153.58 18.10 9 1 -2 223.08 18.00 8 1 -2 49.80 13.70 7 1 -2 2595.64 83.59 6 1 -2 1453.15 49.99 5 1 -2 242.48 18.00 4 1 -2 251.37 19.00 3 1 -2 2059.99 63.69 -3 -1 2 1975.10 64.49 2 1 -2 1916.51 59.69 -2 -1 2 1943.61 60.29 -2 -1 2 1941.11 59.29 1 1 -2 3617.04 110.89 -1 -1 2 3671.43 112.19 -1 -1 2 3604.44 110.79 0 -1 2 542.45 18.20 1 -1 2 1202.98 37.40 2 -1 2 2765.22 84.59 3 -1 2 8379.16 259.07 4 -1 2 669.33 25.10 5 -1 2 43.90 11.10 6 -1 2 479.45 24.60 7 -1 2 153.38 14.90 8 -1 2 357.96 25.50 9 -1 2 245.08 19.50 10 -1 2 32.20 16.90 11 -1 2 24.00 17.10 12 -1 2 142.29 22.90 13 -1 2 174.88 24.60 14 -1 2 93.29 25.60 15 -1 2 17.20 25.90 16 -1 2 7.10 26.80 17 -1 2 -31.40 29.20 18 -1 2 97.49 27.80 18 -1 2 58.39 28.90 19 0 -2 -3.60 34.30 18 0 -2 -7.20 32.10 17 0 -2 46.40 27.00 16 0 -2 5.80 27.50 15 0 -2 42.00 23.40 14 0 -2 13.30 23.80 13 0 -2 191.48 24.10 12 0 -2 52.69 20.00 11 0 -2 39.30 18.80 10 0 -2 355.26 26.10 9 0 -2 85.79 15.50 8 0 -2 1164.18 44.30 7 0 -2 398.86 25.30 6 0 -2 23.00 11.70 5 0 -2 34.20 10.80 4 0 -2 4008.00 122.79 3 0 -2 8525.35 267.37 -3 0 2 8947.10 271.77 2 0 -2 395.66 15.80 1 0 -2 284.47 11.80 -1 0 2 300.17 12.60 0 0 -2 833.52 27.20 1 0 2 81.59 7.50 2 0 2 1422.56 45.90 3 0 2 661.93 26.30 4 0 2 22.00 9.60 5 0 2 648.14 27.80 6 0 2 77.69 13.20 7 0 2 14.80 12.40 8 0 2 57.49 15.10 9 0 2 529.05 29.40 10 0 2 42.30 18.40 11 0 2 318.87 25.10 12 0 2 303.17 24.40 13 0 2 114.69 22.30 14 0 2 -49.20 24.60 15 0 2 25.20 27.70 16 0 2 74.89 29.50 17 0 2 36.30 30.30 18 0 2 -24.30 28.50 19 -1 -2 -18.50 28.70 18 -1 -2 -35.80 30.50 17 -1 -2 10.40 25.80 16 -1 -2 86.69 28.60 15 -1 -2 12.70 26.10 14 -1 -2 89.79 24.30 13 -1 -2 57.19 19.60 12 -1 -2 55.19 19.80 11 -1 -2 238.68 21.30 10 -1 -2 194.28 17.90 9 -1 -2 131.69 15.70 8 -1 -2 216.38 20.50 7 -1 -2 573.34 28.10 6 -1 -2 1691.23 56.39 5 -1 -2 5166.08 158.08 4 -1 -2 254.77 16.70 3 -1 -2 1782.32 55.99 3 -1 -2 1775.82 54.29 2 -1 -2 144.69 12.00 -2 1 2 160.88 11.50 1 -1 -2 5814.22 173.68 -1 1 2 5521.15 173.48 0 -1 -2 2929.01 90.19 2 1 2 1604.64 51.29 3 1 2 700.93 28.10 4 1 2 1506.85 50.69 5 1 2 1426.96 49.20 6 1 2 226.18 19.70 7 1 2 82.89 15.50 8 1 2 86.99 16.90 9 1 2 388.96 29.60 10 1 2 292.27 24.30 11 1 2 709.43 41.10 12 1 2 29.30 20.00 13 1 2 38.40 21.60 14 1 2 65.49 26.60 15 1 2 106.09 29.70 16 1 2 3.50 30.20 17 1 2 -51.79 31.30 20 -2 -2 -50.19 29.10 19 -2 -2 -25.60 32.10 18 -2 -2 -17.60 30.10 17 -2 -2 51.49 29.10 17 -2 -2 43.30 21.80 16 -2 -2 153.78 21.40 16 -2 -2 114.99 29.10 15 -2 -2 3.40 21.70 14 -2 -2 44.60 23.30 13 -2 -2 346.97 27.00 12 -2 -2 36.10 17.40 11 -2 -2 61.79 16.30 10 -2 -2 281.37 21.00 9 -2 -2 61.59 14.30 8 -2 -2 988.50 39.00 7 -2 -2 442.06 23.20 6 -2 -2 58.59 12.60 6 -2 -2 49.99 8.50 5 -2 -2 1354.06 44.90 5 -2 -2 1347.47 42.90 4 -2 -2 2155.98 68.09 4 -2 -2 2170.08 66.49 3 -2 -2 1231.18 41.20 3 -2 -2 1264.27 39.00 2 -2 -2 742.03 24.80 -2 2 2 724.63 24.60 1 -2 -2 1387.26 44.40 1 -2 -2 1338.07 44.90 -1 2 2 1432.66 42.80 0 -2 -2 2668.93 83.49 -1 -2 -2 922.51 34.70 2 2 2 707.83 28.20 3 2 2 1149.19 40.90 4 2 2 48.10 11.70 5 2 2 2048.59 67.49 6 2 2 218.88 17.60 7 2 2 770.52 35.30 8 2 2 27.70 15.00 9 2 2 130.49 20.20 10 2 2 -16.90 19.40 11 2 2 21.30 22.10 12 2 2 218.58 26.70 13 2 2 114.89 23.60 14 2 2 30.60 27.30 15 2 2 14.60 29.20 16 2 2 42.70 27.70 17 2 2 1.50 34.50 20 -3 -2 49.10 32.60 19 -3 -2 59.99 28.00 18 -3 -2 55.49 26.70 17 -3 -2 45.50 21.60 17 -3 -2 35.40 27.90 16 -3 -2 3.40 18.90 16 -3 -2 6.50 22.80 15 -3 -2 165.18 23.90 15 -3 -2 141.39 20.50 14 -3 -2 119.69 21.50 14 -3 -2 126.79 18.60 13 -3 -2 417.06 29.40 13 -3 -2 453.65 34.90 12 -3 -2 57.99 14.70 12 -3 -2 61.59 17.20 11 -3 -2 72.59 13.40 11 -3 -2 52.39 15.70 10 -3 -2 315.37 20.00 10 -3 -2 262.57 19.90 9 -3 -2 441.06 21.10 9 -3 -2 402.76 24.20 8 -3 -2 1190.88 43.00 8 -3 -2 1145.09 39.80 7 -3 -2 103.19 14.00 7 -3 -2 93.09 10.00 6 -3 -2 1106.39 36.30 6 -3 -2 1112.09 38.70 5 -3 -2 685.23 28.80 5 -3 -2 684.03 24.60 4 -3 -2 4177.08 128.69 4 -3 -2 4211.38 127.99 3 -3 -2 3535.35 109.09 3 -3 -2 3532.65 109.69 2 -3 -2 4175.98 124.69 2 -3 -2 4007.10 125.19 -2 3 2 4085.39 125.19 1 -3 -2 3345.07 102.79 1 -3 -2 3348.86 102.49 -1 3 2 3284.77 102.29 0 -3 -2 1843.32 59.59 -1 -3 -2 1467.15 50.29 2 3 2 675.13 27.00 3 3 2 498.05 23.80 4 3 2 1073.39 39.10 5 3 2 56.19 15.10 6 3 2 301.17 25.00 7 3 2 127.69 17.90 8 3 2 197.78 18.90 9 3 2 140.59 18.90 10 3 2 65.49 21.90 11 3 2 271.87 27.10 12 3 2 171.38 27.40 13 3 2 23.40 26.70 14 3 2 9.00 24.30 15 3 2 40.30 30.20 16 3 2 23.10 32.20 21 -4 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27.90 9 4 2 95.59 21.10 10 4 2 799.12 40.80 11 4 2 184.48 25.50 12 4 2 20.80 25.30 13 4 2 117.89 28.20 14 4 2 90.29 27.00 15 4 2 73.39 32.20 21 -5 -2 -6.80 33.40 20 -5 -2 3.50 31.60 19 -5 -2 6.30 30.90 18 -5 -2 55.29 28.90 17 -5 -2 36.30 26.80 16 -5 -2 39.90 18.50 16 -5 -2 79.79 24.90 15 -5 -2 71.09 17.70 15 -5 -2 64.39 23.00 14 -5 -2 154.98 17.70 14 -5 -2 133.69 20.20 13 -5 -2 241.68 23.10 13 -5 -2 275.97 23.30 12 -5 -2 141.79 15.00 12 -5 -2 124.69 19.00 11 -5 -2 316.67 20.90 11 -5 -2 346.77 27.20 10 -5 -2 96.69 15.60 10 -5 -2 96.89 11.80 9 -5 -2 552.14 23.40 9 -5 -2 536.45 28.40 8 -5 -2 1247.08 40.90 8 -5 -2 1179.68 42.70 7 -5 -2 505.75 22.20 7 -5 -2 522.25 26.30 6 -5 -2 210.88 15.90 6 -5 -2 222.38 15.90 5 -5 -2 140.59 14.10 5 -5 -2 118.89 10.30 4 -5 -2 655.63 27.40 4 -5 -2 672.63 25.80 3 -5 -2 356.46 22.70 3 -5 -2 356.26 20.40 2 -5 -2 1483.25 49.90 2 -5 -2 1498.05 49.10 1 -5 -2 230.18 20.00 1 -5 -2 243.78 18.70 0 -5 -2 15.10 14.10 0 -5 -2 -1.40 13.00 2 5 2 667.53 30.10 3 5 2 971.60 38.30 4 5 2 34.20 14.70 5 5 2 56.39 16.30 6 5 2 24.90 17.00 7 5 2 456.55 32.50 8 5 2 296.27 28.50 9 5 2 139.89 20.90 10 5 2 -7.30 19.90 11 5 2 11.90 24.60 12 5 2 121.89 28.40 13 5 2 100.69 29.60 14 5 2 1.80 30.20 15 5 2 5.40 28.40 21 -6 -2 -30.70 30.30 20 -6 -2 24.50 30.40 19 -6 -2 101.79 29.90 18 -6 -2 61.69 27.70 17 -6 -2 30.40 22.60 16 -6 -2 70.79 23.70 16 -6 -2 85.69 18.60 15 -6 -2 143.89 18.20 15 -6 -2 102.49 20.70 14 -6 -2 439.56 34.10 14 -6 -2 379.46 26.10 13 -6 -2 281.57 23.60 13 -6 -2 332.27 30.40 12 -6 -2 82.19 17.70 12 -6 -2 52.49 12.50 11 -6 -2 12.40 11.50 11 -6 -2 12.10 13.50 10 -6 -2 670.93 29.70 10 -6 -2 665.03 28.10 9 -6 -2 763.92 34.10 9 -6 -2 811.52 30.50 8 -6 -2 1281.67 47.10 8 -6 -2 1373.56 44.50 7 -6 -2 262.47 22.10 7 -6 -2 265.47 17.00 6 -6 -2 644.34 29.20 6 -6 -2 616.14 25.50 5 -6 -2 500.15 26.20 5 -6 -2 493.75 23.00 4 -6 -2 273.37 19.90 4 -6 -2 288.87 21.80 3 -6 -2 81.09 12.70 3 -6 -2 75.89 12.60 2 -6 -2 -10.50 12.00 2 -6 -2 -2.40 12.90 1 -6 -2 241.98 22.00 1 -6 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12 -18 3 -31.90 22.30 13 -18 3 -13.50 20.20 14 -18 3 2.20 22.50 15 -18 3 0.90 21.40 16 -18 3 36.90 23.00 17 -18 3 -9.60 22.20 18 -18 3 -26.00 23.10 19 -18 3 -3.20 22.80 8 17 -3 -24.50 24.00 7 17 -3 60.79 24.40 6 17 -3 28.10 25.90 5 17 -3 -5.60 24.70 4 17 -3 -28.50 21.30 3 17 -3 77.59 22.70 -3 -17 3 111.79 28.90 2 17 -3 137.49 21.90 -2 -17 3 132.49 31.40 1 17 -3 59.69 20.20 -1 -17 3 5.90 25.00 0 17 -3 13.50 18.90 0 -17 3 6.40 28.30 -1 17 -3 102.89 18.70 1 -17 3 72.49 27.20 -2 17 -3 198.58 19.70 2 -17 3 175.78 28.90 -3 17 -3 46.90 15.60 3 -17 3 56.29 26.30 4 -17 3 219.68 28.10 5 -17 3 3.30 25.20 6 -17 3 283.87 29.00 7 -17 3 106.09 22.70 8 -17 3 121.69 25.30 9 -17 3 35.30 23.60 10 -17 3 -39.40 22.10 11 -17 3 -27.40 22.00 12 -17 3 155.48 23.50 13 -17 3 123.79 23.30 14 -17 3 34.70 20.50 15 -17 3 33.20 21.40 16 -17 3 -16.80 20.50 17 -17 3 21.00 21.10 18 -17 3 2.50 23.00 19 -17 3 -11.30 23.70 9 16 -3 67.29 26.30 8 16 -3 6.00 23.50 7 16 -3 45.90 23.10 6 16 -3 -5.50 24.90 5 16 -3 70.39 23.90 4 16 -3 140.99 24.10 3 16 -3 201.68 24.60 -3 -16 3 140.89 31.50 2 16 -3 55.39 20.50 -2 -16 3 83.29 27.80 1 16 -3 14.00 18.90 -1 -16 3 34.90 24.20 0 16 -3 131.69 19.00 0 -16 3 97.19 27.10 -1 16 -3 126.39 18.10 1 -16 3 123.39 26.60 -2 16 -3 205.28 18.70 2 -16 3 220.28 24.90 3 -16 3 34.30 24.40 4 -16 3 102.79 18.80 4 -16 3 98.29 22.40 5 -16 3 406.16 31.50 5 -16 3 372.66 29.70 6 -16 3 156.18 22.50 7 -16 3 259.77 24.10 8 -16 3 150.78 21.80 9 -16 3 -25.00 20.10 10 -16 3 8.90 18.60 11 -16 3 78.99 21.60 12 -16 3 55.39 19.70 13 -16 3 19.90 19.90 14 -16 3 52.79 20.00 15 -16 3 31.00 19.90 16 -16 3 36.20 21.70 17 -16 3 -19.10 20.70 18 -16 3 5.20 22.70 19 -16 3 -50.29 22.60 10 15 -3 57.89 29.80 9 15 -3 -21.70 26.10 8 15 -3 -54.89 24.30 7 15 -3 70.29 22.60 6 15 -3 176.28 26.00 5 15 -3 143.89 23.60 4 15 -3 41.50 21.50 3 15 -3 22.70 19.50 -3 -15 3 18.90 25.10 2 15 -3 125.39 20.50 -2 -15 3 54.49 23.60 1 15 -3 210.98 21.10 -1 -15 3 222.78 29.00 0 15 -3 455.75 29.30 0 -15 3 487.05 36.20 -1 15 -3 278.77 24.80 1 -15 3 230.28 24.80 -2 15 -3 64.99 14.70 2 -15 3 46.00 20.60 3 -15 3 16.40 20.30 4 -15 3 195.38 19.20 4 -15 3 152.18 22.20 5 -15 3 204.88 22.70 5 -15 3 219.68 18.40 6 -15 3 112.19 16.50 6 -15 3 102.19 20.20 7 -15 3 29.00 17.30 7 -15 3 24.80 21.10 8 -15 3 22.60 20.10 9 -15 3 122.19 21.60 10 -15 3 115.59 20.70 11 -15 3 -9.20 19.00 12 -15 3 49.70 19.60 13 -15 3 214.28 22.80 14 -15 3 78.09 20.00 15 -15 3 15.70 20.20 16 -15 3 23.60 19.90 17 -15 3 24.30 21.80 18 -15 3 29.30 22.60 19 -15 3 5.90 22.40 10 14 -3 17.20 28.40 9 14 -3 54.19 27.60 8 14 -3 133.09 27.30 7 14 -3 250.27 28.00 6 14 -3 28.30 19.90 5 14 -3 11.00 21.30 4 14 -3 160.68 22.50 -4 -14 3 118.09 26.40 3 14 -3 238.88 20.80 -3 -14 3 240.58 29.50 2 14 -3 714.23 34.90 -2 -14 3 589.34 39.90 1 14 -3 63.39 17.10 -1 -14 3 48.20 21.90 0 14 -3 7.40 14.80 0 -14 3 -21.90 20.00 -1 14 -3 149.09 16.20 1 -14 3 142.29 23.80 -2 14 -3 515.65 26.40 2 -14 3 531.95 33.40 3 -14 3 709.63 37.90 3 -14 3 744.23 35.40 4 -14 3 30.60 20.50 4 -14 3 69.39 15.90 5 -14 3 59.79 15.20 5 -14 3 58.89 20.40 6 -14 3 243.18 23.70 6 -14 3 269.17 24.20 7 -14 3 48.50 19.50 7 -14 3 54.79 14.20 8 -14 3 159.18 15.80 8 -14 3 135.99 19.10 9 -14 3 99.99 17.60 10 -14 3 28.70 16.20 11 -14 3 63.69 18.10 12 -14 3 129.99 18.30 13 -14 3 99.79 18.00 14 -14 3 47.90 19.00 15 -14 3 -15.50 19.20 16 -14 3 7.40 20.50 17 -14 3 74.99 21.20 18 -14 3 36.00 22.40 19 -14 3 14.40 23.30 11 13 -3 22.70 25.70 10 13 -3 150.68 28.90 9 13 -3 121.09 27.50 8 13 -3 277.37 28.50 7 13 -3 2.60 21.90 6 13 -3 123.59 22.90 5 13 -3 410.16 30.20 4 13 -3 190.88 21.40 -4 -13 3 155.48 25.50 3 13 -3 212.68 20.80 -3 -13 3 211.68 27.20 2 13 -3 25.60 14.50 -2 -13 3 -11.50 20.20 1 13 -3 31.70 14.80 -1 -13 3 23.30 22.00 0 13 -3 50.19 14.10 0 -13 3 38.10 19.60 -1 13 -3 188.08 15.60 1 -13 3 200.38 23.30 2 -13 3 269.77 22.40 3 -13 3 228.58 18.10 3 -13 3 252.87 23.10 4 -13 3 31.20 16.90 4 -13 3 36.20 13.90 5 -13 3 768.72 32.50 5 -13 3 769.22 36.30 6 -13 3 546.35 27.40 6 -13 3 548.75 30.90 7 -13 3 198.68 15.70 7 -13 3 179.48 21.00 8 -13 3 33.00 15.90 8 -13 3 71.49 14.00 9 -13 3 118.99 16.90 9 -13 3 170.48 16.20 10 -13 3 117.19 18.10 10 -13 3 133.09 18.20 11 -13 3 184.48 20.30 12 -13 3 317.17 26.20 13 -13 3 28.90 18.40 14 -13 3 -9.30 18.70 15 -13 3 -7.20 18.90 16 -13 3 83.79 20.90 17 -13 3 26.00 20.90 18 -13 3 -6.30 21.00 19 -13 3 4.90 21.60 20 -13 3 12.00 23.20 12 12 -3 54.99 30.80 11 12 -3 39.00 25.30 10 12 -3 50.59 26.50 9 12 -3 3.10 24.70 8 12 -3 105.19 24.50 7 12 -3 171.78 23.80 6 12 -3 542.95 36.40 5 12 -3 325.67 27.40 4 12 -3 55.09 18.60 -4 -12 3 47.30 24.00 3 12 -3 42.90 17.00 -3 -12 3 25.70 20.40 2 12 -3 149.88 17.10 -2 -12 3 169.28 23.90 1 12 -3 237.18 22.10 -1 -12 3 211.68 21.40 0 12 -3 537.55 26.30 0 -12 3 544.65 35.20 -1 12 -3 4.80 11.00 1 -12 3 -3.70 18.30 1 -12 3 1.60 10.60 2 -12 3 23.60 16.80 2 -12 3 31.10 9.60 2 -12 3 10.90 14.00 3 -12 3 372.16 29.90 3 -12 3 383.26 24.60 4 -12 3 70.39 13.20 4 -12 3 69.79 18.10 5 -12 3 423.96 30.60 5 -12 3 481.65 25.40 6 -12 3 390.86 29.20 6 -12 3 383.86 23.20 7 -12 3 102.39 13.50 7 -12 3 85.89 15.50 8 -12 3 121.49 15.90 8 -12 3 136.39 14.40 9 -12 3 397.86 26.10 9 -12 3 452.85 25.20 10 -12 3 154.48 17.10 10 -12 3 171.88 16.10 11 -12 3 182.98 17.80 11 -12 3 201.78 17.10 12 -12 3 135.39 19.10 13 -12 3 198.98 21.00 14 -12 3 85.79 18.20 15 -12 3 84.59 18.80 16 -12 3 23.50 19.40 17 -12 3 82.59 21.80 18 -12 3 -3.20 21.30 19 -12 3 -5.90 22.70 20 -12 3 33.30 24.90 13 11 -3 41.00 30.90 12 11 -3 14.00 25.20 11 11 -3 -31.60 26.70 10 11 -3 -7.10 21.70 9 11 -3 25.20 20.90 8 11 -3 93.29 20.80 7 11 -3 33.00 20.60 6 11 -3 104.19 18.40 5 11 -3 41.70 17.50 4 11 -3 489.45 30.20 -4 -11 3 445.36 37.70 3 11 -3 462.25 28.80 -3 -11 3 487.85 32.60 2 11 -3 164.18 16.10 -2 -11 3 158.48 22.30 1 11 -3 39.50 13.10 -1 -11 3 45.60 19.90 -1 -11 3 45.80 10.80 0 11 -3 54.79 11.70 0 -11 3 60.49 10.00 0 -11 3 75.79 17.40 -1 11 -3 165.48 13.30 1 -11 3 167.98 19.60 1 -11 3 146.89 14.10 2 -11 3 793.22 28.90 2 -11 3 771.52 31.80 2 -11 3 804.32 34.80 3 -11 3 1418.76 48.10 3 -11 3 1379.16 50.39 4 -11 3 18.40 11.20 4 -11 3 2.50 16.60 5 -11 3 23.30 16.30 5 -11 3 51.09 11.20 6 -11 3 155.98 17.50 6 -11 3 169.28 13.50 7 -11 3 182.68 14.00 7 -11 3 183.38 17.50 8 -11 3 567.74 26.90 8 -11 3 588.14 30.60 9 -11 3 -9.20 12.30 9 -11 3 -8.00 15.20 10 -11 3 161.28 15.20 10 -11 3 176.78 18.30 11 -11 3 51.09 14.30 11 -11 3 40.50 14.50 12 -11 3 31.00 15.90 12 -11 3 50.29 15.40 13 -11 3 151.18 19.80 13 -11 3 174.18 18.40 14 -11 3 -14.60 17.90 15 -11 3 27.50 18.70 16 -11 3 36.30 19.80 17 -11 3 46.90 20.50 18 -11 3 5.70 22.20 19 -11 3 2.20 22.00 20 -11 3 -9.90 24.20 14 10 -3 79.69 33.80 13 10 -3 0.20 25.80 12 10 -3 -19.90 27.00 11 10 -3 117.49 27.00 10 10 -3 195.68 27.40 9 10 -3 6.00 20.20 8 10 -3 7.20 18.10 7 10 -3 211.58 22.70 6 10 -3 419.46 28.10 5 10 -3 733.33 33.50 4 10 -3 56.39 16.10 -4 -10 3 30.20 21.20 3 10 -3 296.77 24.40 -3 -10 3 304.17 27.30 2 10 -3 20.20 11.60 -2 -10 3 19.00 11.00 -2 -10 3 14.50 18.70 1 10 -3 257.57 20.20 -1 -10 3 268.27 21.80 -1 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9 -3 344.57 26.90 4 9 -3 56.99 13.60 -4 -9 3 66.29 20.00 3 9 -3 1.80 13.70 -3 -9 3 21.40 15.90 2 9 -3 213.18 17.70 -2 -9 3 231.98 17.10 -2 -9 3 230.28 20.20 1 9 -3 565.94 24.70 -1 -9 3 534.25 22.50 0 9 -3 458.75 21.30 0 -9 3 459.65 19.90 0 -9 3 444.76 26.10 1 -9 3 1372.26 47.80 1 -9 3 1331.97 44.00 2 -9 3 1356.46 48.50 2 -9 3 1319.07 45.10 3 -9 3 273.27 17.20 3 -9 3 251.37 23.50 4 -9 3 952.10 33.00 4 -9 3 930.71 35.90 5 -9 3 282.67 20.20 5 -9 3 278.87 17.70 6 -9 3 61.69 13.00 6 -9 3 90.49 10.70 7 -9 3 438.86 21.90 7 -9 3 452.25 26.00 8 -9 3 215.68 18.40 8 -9 3 198.58 18.90 9 -9 3 492.15 25.20 9 -9 3 453.65 24.40 10 -9 3 375.16 23.60 10 -9 3 335.57 21.80 11 -9 3 98.59 17.60 11 -9 3 117.99 14.50 12 -9 3 -1.50 15.50 12 -9 3 -8.10 16.50 13 -9 3 38.10 16.20 13 -9 3 66.69 17.30 14 -9 3 44.70 18.50 14 -9 3 36.70 17.00 15 -9 3 57.09 20.20 15 -9 3 85.69 20.70 16 -9 3 -16.50 30.00 16 -9 3 22.20 18.50 17 -9 3 1.20 21.20 18 -9 3 68.29 22.20 19 -9 3 36.10 23.80 20 -9 3 -2.70 24.30 15 8 -3 27.20 31.70 14 8 -3 69.29 29.60 13 8 -3 13.10 26.20 12 8 -3 38.50 23.10 11 8 -3 70.29 22.20 10 8 -3 218.68 25.80 9 8 -3 232.98 22.10 8 8 -3 400.56 29.10 7 8 -3 137.49 17.70 6 8 -3 34.00 16.30 5 8 -3 150.78 16.90 4 8 -3 404.46 22.80 -4 -8 3 466.95 30.80 3 8 -3 398.26 24.20 -3 -8 3 400.36 21.70 -3 -8 3 408.26 28.80 2 8 -3 348.27 21.10 -2 -8 3 352.26 27.00 -2 -8 3 337.97 19.50 1 8 -3 350.76 19.80 -1 -8 3 362.16 18.20 -1 -8 3 400.26 26.40 0 8 -3 147.79 11.20 0 -8 3 151.38 13.90 0 -8 3 179.98 17.20 1 -8 3 1554.64 49.90 1 -8 3 1536.55 50.69 1 -8 3 1551.94 53.39 2 -8 3 174.28 14.60 2 -8 3 200.88 15.60 3 -8 3 2219.58 71.69 3 -8 3 2189.18 68.99 4 -8 3 7.80 11.20 4 -8 3 12.80 8.30 5 -8 3 224.18 15.20 5 -8 3 216.88 18.90 6 -8 3 21.50 13.20 6 -8 3 35.50 9.60 7 -8 3 1446.26 48.60 7 -8 3 1501.75 51.29 8 -8 3 588.24 29.00 8 -8 3 619.24 25.90 9 -8 3 64.59 13.40 9 -8 3 67.49 12.10 10 -8 3 128.39 14.40 10 -8 3 140.09 16.60 11 -8 3 247.68 18.20 11 -8 3 279.17 22.90 12 -8 3 110.59 17.00 12 -8 3 127.59 16.90 13 -8 3 172.58 19.00 13 -8 3 192.08 19.60 14 -8 3 51.39 20.40 14 -8 3 61.79 19.50 15 -8 3 33.00 18.60 15 -8 3 64.39 20.30 16 -8 3 129.19 23.80 16 -8 3 141.89 23.90 17 -8 3 38.30 20.30 17 -8 3 17.10 26.60 18 -8 3 18.40 24.10 19 -8 3 -27.10 24.30 20 -8 3 -31.70 23.70 16 7 -3 -14.00 33.30 15 7 -3 21.20 31.20 14 7 -3 1.90 24.80 13 7 -3 16.10 23.00 12 7 -3 21.50 21.60 11 7 -3 36.80 20.40 10 7 -3 327.87 27.40 9 7 -3 234.68 21.70 8 7 -3 81.09 19.40 7 7 -3 118.49 17.60 6 7 -3 264.77 25.10 5 7 -3 854.21 34.00 4 7 -3 115.69 14.50 -4 -7 3 123.49 18.40 3 7 -3 217.48 17.60 -3 -7 3 266.87 21.90 -3 -7 3 217.78 18.80 2 7 -3 549.35 24.70 -2 -7 3 579.44 29.40 -2 -7 3 569.24 24.20 1 7 -3 745.13 28.90 -1 -7 3 787.12 33.00 -1 -7 3 817.12 28.70 0 7 -3 33.80 8.70 0 -7 3 66.59 14.10 0 -7 3 60.99 9.60 1 -7 3 1646.14 52.69 1 -7 3 1656.63 54.69 2 -7 3 687.73 29.70 2 -7 3 698.13 25.20 3 -7 3 894.21 30.20 3 -7 3 909.11 33.20 4 -7 3 2207.68 68.59 4 -7 3 2208.68 70.59 5 -7 3 682.43 25.10 5 -7 3 662.23 27.40 6 -7 3 585.84 27.60 6 -7 3 548.85 23.00 7 -7 3 6.30 12.80 7 -7 3 8.50 9.60 8 -7 3 275.27 19.30 8 -7 3 297.67 23.20 9 -7 3 95.29 12.80 9 -7 3 122.39 15.60 10 -7 3 584.84 30.70 10 -7 3 530.75 28.20 11 -7 3 124.69 16.00 11 -7 3 106.79 18.10 12 -7 3 67.99 18.70 12 -7 3 32.70 16.10 13 -7 3 12.90 18.90 13 -7 3 5.10 17.40 14 -7 3 47.30 19.50 14 -7 3 58.59 21.30 15 -7 3 167.68 23.00 15 -7 3 165.68 24.40 16 -7 3 18.20 22.70 16 -7 3 29.60 22.80 17 -7 3 10.80 24.50 17 -7 3 0.20 24.10 18 -7 3 4.10 36.00 18 -7 3 -21.10 25.10 19 -7 3 6.20 24.80 20 -7 3 19.70 26.90 16 6 -3 22.50 31.40 15 6 -3 23.50 30.20 14 6 -3 25.90 27.70 13 6 -3 45.10 22.90 12 6 -3 43.20 21.30 11 6 -3 346.67 27.40 10 6 -3 305.57 25.10 9 6 -3 149.39 19.30 8 6 -3 161.58 17.80 7 6 -3 1098.39 43.90 6 6 -3 655.43 31.50 5 6 -3 140.19 14.00 4 6 -3 77.79 11.90 -4 -6 3 73.39 14.40 3 6 -3 434.06 20.00 -3 -6 3 373.16 21.00 -3 -6 3 404.56 25.20 2 6 -3 904.11 33.30 -2 -6 3 936.51 34.50 -2 -6 3 920.41 32.50 1 6 -3 513.35 20.80 -1 -6 3 489.75 20.90 -1 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109.69 20.80 9 5 -3 257.47 20.70 8 5 -3 568.54 29.90 7 5 -3 433.36 25.40 6 5 -3 71.09 15.20 5 5 -3 20.90 12.90 4 5 -3 1139.79 39.60 -4 -5 3 1048.60 40.90 3 5 -3 807.62 30.00 -3 -5 3 751.82 29.90 -3 -5 3 778.72 31.80 2 5 -3 246.18 16.20 -2 -5 3 242.88 16.50 -2 -5 3 227.68 15.60 1 5 -3 514.95 21.00 -1 -5 3 496.35 21.80 -1 -5 3 517.45 24.40 0 5 -3 639.24 21.70 0 -5 3 614.14 26.10 0 -5 3 594.14 23.70 1 -5 3 3712.73 111.59 1 -5 3 3641.24 113.09 2 -5 3 452.35 16.70 2 -5 3 469.95 22.40 3 -5 3 1181.38 40.70 3 -5 3 1220.48 38.10 4 -5 3 468.35 21.60 4 -5 3 460.35 18.40 5 -5 3 1011.90 33.90 5 -5 3 997.60 35.80 6 -5 3 67.99 13.20 6 -5 3 52.69 9.70 7 -5 3 741.23 28.60 7 -5 3 708.33 29.80 8 -5 3 128.59 14.40 8 -5 3 119.09 13.00 9 -5 3 38.50 13.80 9 -5 3 22.50 12.90 10 -5 3 27.40 14.40 10 -5 3 22.80 13.90 11 -5 3 201.48 18.60 11 -5 3 179.28 18.30 12 -5 3 190.28 19.90 12 -5 3 227.38 22.40 13 -5 3 -17.30 19.40 13 -5 3 -9.80 19.30 14 -5 3 26.70 21.20 14 -5 3 -7.20 21.50 15 -5 3 78.09 24.30 15 -5 3 86.49 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4 718.63 36.90 11 -7 4 707.53 34.10 12 -7 4 429.06 28.80 12 -7 4 415.66 32.50 13 -7 4 8.90 17.90 13 -7 4 -5.60 19.90 14 -7 4 75.69 20.10 14 -7 4 94.69 20.10 15 -7 4 6.90 21.20 15 -7 4 -7.10 19.70 16 -7 4 133.79 25.80 16 -7 4 71.79 24.30 17 -7 4 24.20 25.50 18 -7 4 37.00 26.70 19 -7 4 40.20 27.20 17 6 -4 63.09 36.30 16 6 -4 19.60 28.00 15 6 -4 31.30 30.30 14 6 -4 1.00 24.40 13 6 -4 84.59 26.20 12 6 -4 195.28 25.90 11 6 -4 -9.20 18.50 10 6 -4 423.86 34.10 9 6 -4 138.89 18.10 8 6 -4 156.48 17.90 7 6 -4 557.64 30.90 6 6 -4 462.05 27.30 5 6 -4 521.65 27.00 -5 -6 4 561.84 28.80 4 6 -4 702.13 28.90 -4 -6 4 665.23 29.00 -4 -6 4 684.23 29.50 3 6 -4 8.20 10.60 -3 -6 4 6.70 12.90 -3 -6 4 2.30 11.80 2 6 -4 793.12 27.80 -2 -6 4 710.83 28.70 -2 -6 4 747.83 29.40 1 6 -4 1125.39 36.10 -1 -6 4 1077.59 39.40 -1 -6 4 1103.39 38.50 0 6 -4 398.86 16.50 0 -6 4 420.36 20.30 0 -6 4 386.56 20.40 -1 6 -4 307.47 12.60 1 -6 4 319.57 20.70 2 -6 4 235.78 10.90 2 -6 4 265.47 17.70 3 -6 4 1570.84 51.49 3 -6 4 1563.64 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