#------------------------------------------------------------------------------ #$Date: 2018-01-15 12:42:25 +0200 (Mon, 15 Jan 2018) $ #$Revision: 205225 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345982.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4345982 loop_ _publ_author_name 'Alex I. Wixtrom' 'Yanwu Shao' 'Dahee Jung' 'Charles W. Machan' 'Shaunt N. Kevork' 'Elaine A. Qian' 'Jonathan C. Axtell' 'Saeed I. Khan' 'Clifford P. Kubiak' 'Alexander M. Spokoyny' _publ_section_title ; Rapid Synthesis of Redox-Active Dodecaborane B12(OR)12 Clusters Under Ambient Conditions ; _journal_name_full 'Inorganic Chemistry Frontiers' _journal_page_first 711 _journal_page_last 717 _journal_paper_doi 10.1039/C5QI00263J _journal_volume 3 _journal_year 2016 _chemical_formula_moiety 'C108 H60 B12 F72 O12, C16 H36 N' _chemical_formula_sum 'C124 H96 B12 F72 N O12' _chemical_formula_weight 3289.73 _space_group_crystal_system monoclinic _space_group_IT_number 7 _space_group_name_Hall 'P -2yc' _space_group_name_H-M_alt 'P 1 c 1' _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 97.1607(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.9085(3) _cell_length_b 38.6574(7) _cell_length_c 25.4370(4) _cell_measurement_reflns_used 9976 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 70.36 _cell_measurement_theta_min 2.88 _cell_volume 13569.9(4) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0607 _diffrn_reflns_av_unetI/netI 0.1302 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 47 _diffrn_reflns_limit_k_min -47 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 124864 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 71.508 _diffrn_reflns_theta_min 2.090 _diffrn_source 'I\mS micro--focus source' _exptl_absorpt_coefficient_mu 1.515 _exptl_absorpt_correction_T_max 0.75 _exptl_absorpt_correction_T_min 0.62 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2014/2 (Bruker AXS Inc.)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.610 _exptl_crystal_description prism _exptl_crystal_F_000 6604 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.150 _refine_diff_density_max 0.838 _refine_diff_density_min -0.490 _refine_diff_density_rms 0.087 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.06(11) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 4384 _refine_ls_number_reflns 48036 _refine_ls_number_restraints 16471 _refine_ls_restrained_S_all 1.095 _refine_ls_R_factor_all 0.0985 _refine_ls_R_factor_gt 0.0890 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1641P)^2^+3.4272P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2408 _refine_ls_wR_factor_ref 0.2551 _reflns_Friedel_coverage 0.998 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.975 _reflns_number_gt 40722 _reflns_number_total 48036 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file NIHMS765968-supplement-Crystal_Data-2.cif _cod_data_source_block 2 _cod_database_code 4345982 _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. ; _shelx_estimated_absorpt_t_min 0.752 _shelx_estimated_absorpt_t_max 0.805 _shelxl_version_number 2014-3 _shelx_res_file ; TITL alex1506b in Pc CELL 1.54178 13.90850 38.65740 25.43700 90.0000 97.1607 90.0000 ZERR 4.00 0.00030 0.00070 0.00040 0.0000 0.0010 0.0000 LATT -1 SYMM X, -Y, 0.5+Z SFAC C H B N O F UNIT 496 384 48 4 48 288 L.S. 20 BOND $h FMAP 2 PLAN 10 twin ACTA sadi c8 f1 c8 f2 c8 f3 sadi f1 f2 f1 f3 f2 f3 sadi c6 f1 c6 f2 c6 f3 rigu C8 > F72A C207 > F271 N400 > c615 eadp F10 F10A bump size .2 .15 .15 rem Red prism omit 0 4 0 OMIT -1 10 0 OMIT 1 10 0 TEMP -173 WGHT 0.164100 3.427200 BASF 0.05568 FVAR 0.03664 0.78076 0.56140 0.58015 MOLE 1 O1 5 -0.009732 0.456599 0.286041 11.00000 0.06688 0.04258 = 0.04248 -0.00398 0.00841 0.00281 O2 5 0.067525 0.417291 0.181897 11.00000 0.06485 0.04617 = 0.03430 0.00422 0.01554 -0.00431 O3 5 0.194473 0.348773 0.224867 11.00000 0.05416 0.05991 = 0.04322 0.00015 0.01485 0.01290 O4 5 0.202350 0.425673 0.294532 11.00000 0.04951 0.05725 = 0.05129 -0.00376 0.01144 0.00335 O5 5 0.074846 0.411589 0.392643 11.00000 0.06114 0.05386 = 0.03962 -0.00527 0.00229 0.01305 O6 5 -0.151081 0.403794 0.338686 11.00000 0.05851 0.05483 = 0.04312 0.00340 0.01577 0.01263 O7 5 -0.158254 0.406847 0.209937 11.00000 0.05002 0.05862 = 0.03936 0.00560 0.00561 0.01078 O8 5 -0.032775 0.341036 0.171493 11.00000 0.07064 0.04274 = 0.02780 -0.00088 0.00796 0.00373 O9 5 0.052110 0.295943 0.277503 11.00000 0.07410 0.04234 = 0.04332 0.00215 0.00656 0.00640 O10 5 -0.024241 0.335272 0.381393 11.00000 0.05999 0.05671 = 0.03742 0.00608 0.01780 0.00771 O11 5 -0.159377 0.327197 0.269247 11.00000 0.05406 0.05123 = 0.05713 0.00038 0.00752 0.00288 O12 5 0.200565 0.345854 0.353979 11.00000 0.05269 0.06023 = 0.03721 0.00069 0.00633 0.01750 B1 3 -0.075240 0.393069 0.240868 11.00000 0.04972 0.04848 = 0.03078 -0.00153 0.00986 0.00710 B2 3 -0.075654 0.391369 0.310372 11.00000 0.04792 0.05687 = 0.03140 0.00007 0.01059 0.00566 B3 3 0.049747 0.397503 0.341597 11.00000 0.05380 0.04048 = 0.03584 0.00236 0.01239 0.00358 B4 3 0.126223 0.401389 0.288310 11.00000 0.04931 0.05047 = 0.03878 0.00083 0.00925 -0.00552 B5 3 0.046734 0.397566 0.225545 11.00000 0.05727 0.04027 = 0.03104 0.00137 0.00459 0.00294 B6 3 -0.007295 0.355125 0.222623 11.00000 0.05336 0.04468 = 0.02610 -0.00160 0.00666 0.00138 B7 3 -0.082423 0.350903 0.274590 11.00000 0.04827 0.05571 = 0.03637 0.00277 0.00695 0.00214 B8 3 -0.004944 0.355168 0.337413 11.00000 0.04631 0.04725 = 0.03241 0.00548 0.00341 0.00257 B9 3 0.117437 0.360931 0.252654 11.00000 0.04666 0.04771 = 0.03537 -0.00034 0.00929 0.00894 B10 3 0.007297 0.420242 0.281247 11.00000 0.05715 0.04084 = 0.03979 0.00229 0.00600 0.00406 B11 3 0.037038 0.332563 0.281779 11.00000 0.05208 0.04370 = 0.03232 0.00110 0.00346 0.00310 B12 3 0.118747 0.359634 0.323156 11.00000 0.04325 0.04917 = 0.03992 -0.00114 0.00123 0.00171 C8 1 -0.125451 0.596788 0.183919 11.00000 0.13126 0.04921 = 0.07719 0.01217 0.04612 0.01980 F1 6 -0.059413 0.621479 0.194554 11.00000 0.21019 0.05757 = 0.09682 0.00542 0.05315 -0.02150 F2 6 -0.211320 0.612470 0.183853 11.00000 0.16559 0.10802 = 0.12935 0.05215 0.05731 0.07204 F3 6 -0.119799 0.585542 0.136173 11.00000 0.13991 0.06692 = 0.07501 0.01487 0.02264 0.02420 same c8 > f3 C9 1 -0.161115 0.555051 0.366049 11.00000 0.10942 0.06847 = 0.06408 -0.00403 0.03035 -0.00029 part 1 F4 6 -0.193664 0.586880 0.373084 21.00000 0.14558 0.07569 = 0.06564 -0.01623 0.03566 0.02517 F5 6 -0.085289 0.553732 0.404737 11.00000 0.14114 0.11797 = 0.06585 -0.00793 0.02213 0.01323 F6 6 -0.223994 0.532303 0.377071 21.00000 0.15380 0.10458 = 0.10171 -0.04328 0.07696 -0.03919 part 2 same f1 f2 F4A 6 -0.269054 0.553400 0.352615 -21.00000 0.11441 0.11512 = 0.09181 0.01147 0.03587 -0.00753 F6A 6 -0.159564 0.521734 0.394256 -21.00000 0.15669 0.10793 = 0.06240 0.01201 0.05846 0.01062 part 0 same c8 > f3 C17 1 0.307684 0.506718 0.138059 11.00000 0.06821 0.06691 = 0.08650 0.00637 0.00230 -0.01797 F7 6 0.357590 0.497561 0.185179 11.00000 0.07522 0.08213 = 0.09301 -0.00671 -0.00808 -0.01000 F8 6 0.240766 0.528958 0.151443 11.00000 0.09112 0.05923 = 0.11992 -0.00904 -0.01984 0.00026 F9 6 0.370571 0.522568 0.111350 11.00000 0.11823 0.10154 = 0.11497 -0.00118 0.01984 -0.05659 same c8 > f3 C18 1 0.235070 0.435764 -0.026850 11.00000 0.10318 0.15182 = 0.04795 -0.00106 0.02127 -0.06372 part 1 F10 6 0.306263 0.451269 -0.046224 21.00000 0.09182 0.14428 = 0.04641 0.00569 0.03072 -0.04667 F11 6 0.152130 0.442696 -0.056036 21.00000 0.11314 0.24998 = 0.04790 -0.00822 0.00588 -0.03988 F12 6 0.253423 0.401737 -0.036901 21.00000 0.23057 0.15052 = 0.06758 -0.02468 0.07744 -0.05502 part 2 same F1 > F3 F10A 6 0.162758 0.425174 -0.054887 -21.00000 0.09182 0.14428 = 0.04641 0.00569 0.03072 -0.04667 F11A 6 0.307250 0.418838 -0.030745 -21.00000 0.11279 0.18098 = 0.04472 -0.01629 0.02810 -0.05008 F12A 6 0.252263 0.471065 -0.048657 -21.00000 0.16166 0.16188 = 0.05874 0.00512 0.05670 -0.06306 part 0 same c8 > f3 C26 1 0.328731 0.318449 0.059251 11.00000 0.04719 0.07808 = 0.04385 -0.00284 0.00613 -0.00148 F13 6 0.234294 0.322498 0.044846 11.00000 0.05331 0.08739 = 0.05035 -0.00485 0.00489 -0.00043 F14 6 0.368123 0.350064 0.052335 11.00000 0.06918 0.08753 = 0.05786 0.00771 0.00364 -0.01451 F15 6 0.363723 0.297135 0.025345 11.00000 0.08166 0.10974 = 0.04676 -0.01059 0.01635 0.02290 same c8 > f3 C27 1 0.536795 0.252214 0.201275 11.00000 0.05479 0.06102 = 0.06290 -0.00938 0.01318 0.00610 F16 6 0.589112 0.263733 0.245631 11.00000 0.06634 0.08197 = 0.06536 -0.00726 0.00109 0.02017 F17 6 0.506526 0.220592 0.212095 11.00000 0.07134 0.05239 = 0.13798 0.00646 0.00902 0.01114 F18 6 0.598048 0.249485 0.165846 11.00000 0.05708 0.09276 = 0.06817 -0.00748 0.01308 0.02227 same c8 > f3 C35 1 0.560238 0.347512 0.392542 11.00000 0.06492 0.07116 = 0.08108 -0.00254 0.01777 0.00076 F19 6 0.541064 0.323672 0.355170 11.00000 0.09319 0.08139 = 0.15696 -0.04082 -0.00328 0.01372 F20 6 0.645379 0.360848 0.386549 11.00000 0.06999 0.07420 = 0.13144 -0.00330 0.02860 0.00182 F21 6 0.571415 0.329837 0.437849 11.00000 0.10029 0.11364 = 0.12520 0.03537 0.03735 0.04224 same c8 > f3 C36 1 0.371217 0.432787 0.484856 11.00000 0.06003 0.09909 = 0.06154 -0.01870 0.02105 -0.01136 F22 6 0.312535 0.460324 0.475696 11.00000 0.11297 0.11033 = 0.08537 -0.03240 0.01797 0.02279 F23 6 0.325972 0.411444 0.513803 11.00000 0.07716 0.12125 = 0.07008 -0.01635 0.02406 -0.01542 F24 6 0.449741 0.444094 0.514176 11.00000 0.07314 0.13609 = 0.06686 -0.03019 0.01879 -0.02503 same c8 > f3 C44 1 -0.054419 0.514114 0.553621 11.00000 0.06875 0.07136 = 0.04816 -0.02204 0.01438 -0.00204 F25 6 -0.032850 0.543345 0.530272 11.00000 0.10492 0.06512 = 0.07852 -0.01361 0.02660 0.00533 F26 6 -0.032547 0.520036 0.605794 11.00000 0.13120 0.09325 = 0.05057 -0.02358 0.02130 0.01626 F27 6 -0.149521 0.510858 0.544333 11.00000 0.06905 0.10056 = 0.15443 -0.05955 0.02213 0.00493 same c8 > f3 C45 1 0.113567 0.401148 0.589208 11.00000 0.06721 0.07832 = 0.04766 0.01128 0.01006 0.01307 F28 6 0.060269 0.372344 0.581605 11.00000 0.12210 0.07209 = 0.07142 0.00259 -0.00945 0.00047 F29 6 0.203355 0.392726 0.585893 11.00000 0.09568 0.14424 = 0.07999 0.05150 0.02436 0.04636 F30 6 0.111575 0.409323 0.640239 11.00000 0.09990 0.09054 = 0.04384 0.00713 0.00477 0.00109 same c8 > f3 C53 1 -0.282865 0.435717 0.503901 11.00000 0.04816 0.08372 = 0.05206 -0.00991 0.01776 -0.00146 F31 6 -0.316273 0.403439 0.511525 11.00000 0.09000 0.09571 = 0.06627 0.01119 0.00632 -0.02452 F32 6 -0.188287 0.434416 0.518960 11.00000 0.05766 0.09922 = 0.05085 -0.00969 0.00602 -0.00757 F33 6 -0.322925 0.455091 0.538382 11.00000 0.08657 0.12399 = 0.06084 -0.02354 0.02148 0.01838 same c8 > f3 C54 1 -0.495174 0.498729 0.361482 11.00000 0.05701 0.05598 = 0.07449 -0.01447 0.00603 0.00909 F34 6 -0.466173 0.530620 0.350836 11.00000 0.06454 0.05530 = 0.14396 0.00555 0.00032 0.01138 F35 6 -0.557695 0.501925 0.397514 11.00000 0.05932 0.10046 = 0.09200 -0.01952 0.01794 0.01969 F36 6 -0.546997 0.487455 0.316733 11.00000 0.05936 0.08359 = 0.07679 -0.01760 0.00101 0.01794 same c8 > f3 C62 1 -0.435262 0.451137 0.020118 11.00000 0.07272 0.08811 = 0.05674 0.02488 -0.01876 -0.01740 F37 6 -0.381311 0.451398 -0.020310 11.00000 0.09059 0.12187 = 0.06192 0.01628 -0.01143 0.00072 F38 6 -0.480207 0.420372 0.016349 11.00000 0.11482 0.10721 = 0.06867 0.02096 -0.03585 -0.03908 F39 6 -0.501432 0.475750 0.008894 11.00000 0.07486 0.10486 = 0.07238 0.03457 -0.01677 -0.00644 same c8 > f3 C63 1 -0.356918 0.516220 0.189567 11.00000 0.07614 0.05953 = 0.09244 -0.00192 -0.00462 0.01366 F40 6 -0.329410 0.546376 0.169614 11.00000 0.13326 0.07113 = 0.11463 0.00987 0.01033 0.00568 F41 6 -0.448050 0.517646 0.197145 11.00000 0.06842 0.14877 = 0.16641 -0.06911 0.00306 0.01246 F42 6 -0.306609 0.514444 0.236740 11.00000 0.07461 0.07355 = 0.07859 -0.00784 0.01021 0.00625 same c8 > f3 C71 1 -0.083369 0.356382 -0.024195 11.00000 0.07772 0.07075 = 0.03708 0.01347 0.00773 0.00067 F43 6 -0.110637 0.346293 -0.073589 11.00000 0.11044 0.08242 = 0.04001 0.01204 -0.00312 -0.01221 F44 6 -0.158280 0.371592 -0.006342 11.00000 0.09808 0.12004 = 0.06136 0.03321 0.01662 0.03757 F45 6 -0.019494 0.381709 -0.026027 11.00000 0.10575 0.06341 = 0.06681 0.01347 -0.00059 -0.00873 same c8 > f3 C72 1 0.095923 0.244386 0.000680 11.00000 0.07804 0.06485 = 0.06029 -0.01819 0.02906 -0.00739 F46 6 0.061090 0.236816 -0.047750 11.00000 0.14981 0.07309 = 0.06049 -0.01861 0.01684 0.00622 F47 6 0.087880 0.214899 0.028216 11.00000 0.10739 0.06221 = 0.07743 -0.01284 0.02780 0.00923 F48 6 0.189246 0.249923 0.003445 11.00000 0.08997 0.08217 = 0.15351 -0.05052 0.05565 -0.01391 same c8 > f3 C80 1 0.211730 0.196925 0.201671 11.00000 0.10899 0.06587 = 0.06867 -0.01341 0.03900 -0.00966 F49 6 0.268311 0.221189 0.189283 11.00000 0.19884 0.11173 = 0.13324 -0.04548 0.11294 -0.06701 F50 6 0.137699 0.199158 0.160665 11.00000 0.16225 0.14935 = 0.06977 -0.01600 0.02110 0.02015 F51 6 0.245889 0.166016 0.195566 11.00000 0.14966 0.06992 = 0.10435 -0.02136 0.05159 0.00930 same c8 > f3 C81 1 0.135868 0.152680 0.377310 11.00000 0.13172 0.04948 = 0.07524 0.01570 0.03023 0.02423 F52 6 0.142721 0.162867 0.425337 11.00000 0.22743 0.07805 = 0.07053 0.02440 0.03046 0.04570 F53 6 0.051458 0.135935 0.366087 11.00000 0.16800 0.10438 = 0.13442 0.05017 0.04075 -0.02414 F54 6 0.202268 0.129198 0.372349 11.00000 0.18128 0.08802 = 0.10947 0.02893 0.04996 0.06945 same c8 > f3 C89 1 -0.254186 0.239170 0.405086 11.00000 0.06640 0.06621 = 0.04929 -0.00004 0.01036 -0.00824 F55 6 -0.317810 0.248868 0.364025 11.00000 0.06585 0.09340 = 0.06552 -0.00825 -0.00196 0.00010 F56 6 -0.182159 0.223142 0.382780 11.00000 0.07090 0.06808 = 0.06831 -0.01248 0.00976 -0.00030 F57 6 -0.295137 0.214727 0.431814 11.00000 0.10486 0.08685 = 0.06600 -0.00497 0.02144 -0.03557 same c8 > f3 C90 1 -0.200582 0.298805 0.581774 11.00000 0.11352 0.09191 = 0.04699 0.00133 0.03408 -0.01568 part 1 F58 6 -0.192128 0.329728 0.602320 21.00000 0.16344 0.09415 = 0.05643 -0.01985 0.05438 -0.02310 F59 6 -0.285792 0.286985 0.591217 21.00000 0.12504 0.13199 = 0.06935 -0.01307 0.06269 -0.02518 F60 6 -0.136216 0.279223 0.610643 21.00000 0.15973 0.15548 = 0.04473 0.01284 0.03019 0.03857 part 2 same f1 > f3 F58A 6 -0.221409 0.270224 0.599449 -21.00000 0.15829 0.10034 = 0.03244 -0.00104 0.04433 -0.02805 F59A 6 -0.113500 0.308000 0.608941 -21.00000 0.13238 0.15690 = 0.02358 0.00031 0.03417 -0.02963 F60A 6 -0.261987 0.322503 0.592140 -21.00000 0.12803 0.12209 = 0.07026 -0.01880 0.03876 -0.00937 part 0 same c8 > f3 C98 1 -0.332995 0.321142 0.080021 11.00000 0.05942 0.07064 = 0.06161 -0.00856 0.01339 0.00057 part 1 F61 6 -0.277334 0.292191 0.088614 21.00000 0.10676 0.07773 = 0.06151 -0.01297 0.01481 0.02372 F62 6 -0.287136 0.341992 0.049972 11.00000 0.10308 0.09368 = 0.08587 -0.01925 0.03898 -0.02179 F63 6 -0.413207 0.311955 0.048901 21.00000 0.06772 0.09594 = 0.06243 -0.01090 0.00846 -0.01912 part 2 same f1 f2 F61A 6 -0.411947 0.299935 0.055484 -21.00000 0.08066 0.10287 = 0.04525 -0.01783 0.02542 -0.02078 F63A 6 -0.261671 0.305933 0.065202 -21.00000 0.09000 0.09642 = 0.13945 -0.00461 0.05125 0.01400 part 0 same c8 > f3 C99 1 -0.523641 0.403978 0.174627 11.00000 0.06138 0.05412 = 0.07073 0.00469 0.01665 0.00078 F64 6 -0.605195 0.390016 0.186896 11.00000 0.06214 0.06648 = 0.12061 -0.00132 0.02937 0.00622 F65 6 -0.502705 0.429128 0.209441 11.00000 0.08638 0.06236 = 0.12790 -0.02868 -0.00440 0.01305 F66 6 -0.545173 0.419276 0.128438 11.00000 0.08912 0.09591 = 0.09110 0.02837 0.02982 0.03812 same c8 > f3 C107 1 0.405193 0.240396 0.395452 11.00000 0.07684 0.07555 = 0.11561 0.01650 0.03918 0.02335 part 1 F67 6 0.496827 0.231851 0.413069 21.00000 0.07617 0.09597 = 0.23501 -0.01478 0.01426 0.04010 F68 6 0.360017 0.210913 0.397555 21.00000 0.09748 0.10044 = 0.10984 -0.01978 0.02872 -0.00349 F69 6 0.402124 0.249207 0.345614 21.00000 0.19668 0.11397 = 0.13120 0.03048 0.08109 0.08273 part 2 same f1 > f3 F67A 6 0.336777 0.236541 0.335843 -21.00000 0.09778 0.08351 = 0.10918 -0.01394 0.03255 0.02582 F68A 6 0.464073 0.259484 0.360403 -21.00000 0.09846 0.08167 = 0.10461 -0.00240 0.04060 0.01175 F69A 6 0.443214 0.208022 0.381616 -21.00000 0.13021 0.08665 = 0.17121 0.00896 0.04160 0.03206 part 0 same c8 > f3 C108 1 0.382552 0.291319 0.570276 11.00000 0.15352 0.06315 = 0.08281 0.01986 -0.03813 -0.00292 part 1 F70 6 0.355040 0.317979 0.597445 21.00000 0.15496 0.09142 = 0.06448 0.01383 -0.06296 0.00078 F71 6 0.351865 0.262039 0.589819 21.00000 0.18250 0.08756 = 0.07260 0.03816 -0.04517 -0.01748 F72 6 0.480485 0.289175 0.584338 21.00000 0.14053 0.11838 = 0.11084 0.02396 -0.06995 -0.00533 part 2 same F1 > F3 F70A 6 0.438746 0.280752 0.598885 -21.00000 0.12316 0.04128 = 0.05598 0.01534 -0.01626 -0.00545 F71A 6 0.291659 0.264973 0.590192 -21.00000 0.12260 0.06885 = 0.04231 0.02569 -0.04036 0.00251 F72A 6 0.322316 0.317946 0.591819 -21.00000 0.13650 0.07317 = 0.04438 0.00750 -0.05765 0.01132 part 0 C1 1 -0.007311 0.478190 0.241380 11.00000 0.06089 0.04520 = 0.04430 0.00167 0.01264 0.00257 AFIX 23 H1A 2 -0.043487 0.467423 0.209557 11.00000 -1.20000 H1B 2 0.060410 0.482084 0.234598 11.00000 -1.20000 AFIX 0 C2 1 -0.054308 0.512237 0.254008 11.00000 0.06221 0.04024 = 0.04973 -0.00304 0.00940 -0.00668 C3 1 -0.083721 0.518634 0.302970 11.00000 0.05937 0.05118 = 0.05189 -0.00191 0.00923 -0.00040 AFIX 43 H3 2 -0.072163 0.501751 0.330162 11.00000 -1.20000 AFIX 0 C4 1 -0.130340 0.549611 0.313239 11.00000 0.06566 0.05464 = 0.06047 -0.02163 0.00678 -0.00062 C5 1 -0.145304 0.574784 0.273376 11.00000 0.06512 0.04479 = 0.06528 -0.00354 0.02158 -0.00687 AFIX 43 H5 2 -0.177546 0.595756 0.279724 11.00000 -1.20000 AFIX 0 C6 1 -0.113412 0.569131 0.225252 11.00000 0.07931 0.04803 = 0.07365 0.00116 0.01786 0.00183 C7 1 -0.067336 0.537852 0.215259 11.00000 0.07828 0.04196 = 0.05423 0.00703 0.02186 0.00824 AFIX 43 H7 2 -0.044980 0.534173 0.181905 11.00000 -1.20000 AFIX 0 C10 1 0.101771 0.401322 0.136913 11.00000 0.08374 0.04191 = 0.04081 0.00078 0.02182 -0.00683 AFIX 23 H10A 2 0.045783 0.393720 0.111681 11.00000 -1.20000 H10B 2 0.140598 0.380617 0.148554 11.00000 -1.20000 AFIX 0 C11 1 0.162411 0.425831 0.109791 11.00000 0.05908 0.05062 = 0.03507 0.00625 0.01184 -0.00018 C12 1 0.173263 0.420069 0.056330 11.00000 0.06286 0.06955 = 0.04248 -0.00138 0.01500 -0.00632 AFIX 43 H12 2 0.142892 0.400755 0.038080 11.00000 -1.20000 AFIX 0 C13 1 0.227924 0.442473 0.030637 11.00000 0.06279 0.07901 = 0.04374 0.00620 0.01183 -0.01637 C14 1 0.271164 0.470890 0.056548 11.00000 0.07059 0.06964 = 0.06171 0.01635 0.01291 -0.01728 AFIX 43 H14 2 0.307093 0.486664 0.038015 11.00000 -1.20000 AFIX 0 C15 1 0.262471 0.476363 0.108511 11.00000 0.06333 0.05681 = 0.05883 0.00684 0.00697 -0.00727 C16 1 0.205649 0.454095 0.135965 11.00000 0.06118 0.05000 = 0.04279 0.00476 0.01165 0.00282 AFIX 43 H16 2 0.197347 0.458509 0.171862 11.00000 -1.20000 AFIX 0 C19 1 0.261047 0.323860 0.247786 11.00000 0.04948 0.05014 = 0.03990 0.00405 0.01267 0.01084 AFIX 23 H19A 2 0.225713 0.304520 0.262211 11.00000 -1.20000 H19B 2 0.304330 0.334406 0.277316 11.00000 -1.20000 AFIX 0 C20 1 0.320344 0.310402 0.206359 11.00000 0.04521 0.05152 = 0.04909 -0.00581 0.01503 -0.00092 C21 1 0.296445 0.319253 0.153772 11.00000 0.04287 0.05169 = 0.04484 -0.00691 0.00910 -0.00158 AFIX 43 H21 2 0.242627 0.333889 0.143205 11.00000 -1.20000 AFIX 0 C22 1 0.353235 0.306214 0.115942 11.00000 0.04757 0.06092 = 0.05200 -0.01268 0.01886 0.00057 C23 1 0.431283 0.285005 0.130459 11.00000 0.04502 0.05729 = 0.04716 -0.00795 0.00960 0.00228 AFIX 43 H23 2 0.469477 0.276659 0.104697 11.00000 -1.20000 AFIX 0 C24 1 0.453828 0.275800 0.184399 11.00000 0.05121 0.04706 = 0.05219 -0.00788 0.00586 -0.00127 C25 1 0.398312 0.289040 0.222038 11.00000 0.05032 0.04470 = 0.04823 -0.00409 0.01097 -0.00007 AFIX 43 H25 2 0.414255 0.283332 0.258405 11.00000 -1.20000 AFIX 0 C28 1 0.299616 0.415746 0.287943 11.00000 0.05495 0.06193 = 0.05531 -0.00789 0.01863 -0.00701 AFIX 23 H28A 2 0.331387 0.434928 0.270929 11.00000 -1.20000 H28B 2 0.297686 0.395409 0.264182 11.00000 -1.20000 AFIX 0 C29 1 0.357736 0.407116 0.339370 11.00000 0.05101 0.05894 = 0.06592 0.00180 0.00928 -0.00427 C30 1 0.430765 0.382355 0.342964 11.00000 0.05250 0.06202 = 0.06220 -0.00716 0.01769 -0.00701 AFIX 43 H30 2 0.445067 0.370967 0.311767 11.00000 -1.20000 AFIX 0 C31 1 0.482604 0.374074 0.390866 11.00000 0.05778 0.06023 = 0.06552 -0.00156 0.01136 -0.00736 C32 1 0.466898 0.390489 0.437576 11.00000 0.05382 0.06988 = 0.06481 0.00493 0.00379 -0.00230 AFIX 43 H32 2 0.503925 0.384954 0.470441 11.00000 -1.20000 AFIX 0 C33 1 0.393113 0.415846 0.433859 11.00000 0.05211 0.07051 = 0.05354 -0.01140 0.01187 -0.00540 C34 1 0.338385 0.424003 0.385631 11.00000 0.04296 0.07379 = 0.06248 0.00295 0.01216 0.00031 AFIX 43 H34 2 0.288444 0.440866 0.384214 11.00000 -1.20000 AFIX 0 C37 1 0.043996 0.445391 0.403643 11.00000 0.07470 0.05495 = 0.03098 -0.00120 0.00729 0.00980 AFIX 23 H37A 2 -0.021777 0.449427 0.384883 11.00000 -1.20000 H37B 2 0.088391 0.462531 0.390665 11.00000 -1.20000 AFIX 0 C38 1 0.042780 0.450063 0.462600 11.00000 0.05748 0.05264 = 0.03217 0.00003 0.00800 -0.00111 C39 1 0.079472 0.424376 0.497778 11.00000 0.04753 0.06033 = 0.04347 -0.00338 0.00555 -0.00020 AFIX 43 H39 2 0.106687 0.403873 0.485282 11.00000 -1.20000 AFIX 0 C40 1 0.075488 0.429350 0.552135 11.00000 0.05757 0.07269 = 0.03589 0.00231 0.00696 -0.00600 C41 1 0.034432 0.458648 0.570457 11.00000 0.05910 0.07537 = 0.03785 -0.00863 0.01022 -0.00379 AFIX 43 H41 2 0.031415 0.461547 0.607301 11.00000 -1.20000 AFIX 0 C42 1 -0.001800 0.483431 0.535564 11.00000 0.04960 0.06943 = 0.04579 -0.01414 0.01128 -0.00360 C43 1 0.001269 0.478978 0.481417 11.00000 0.05924 0.05242 = 0.03949 -0.00925 0.00963 -0.00785 AFIX 43 H43 2 -0.025708 0.496173 0.457269 11.00000 -1.20000 AFIX 0 C46 1 -0.216196 0.429579 0.315525 11.00000 0.05190 0.04970 = 0.04148 0.00089 0.00942 0.01099 AFIX 23 H46A 2 -0.258867 0.419703 0.285165 11.00000 -1.20000 H46B 2 -0.179372 0.449004 0.302410 11.00000 -1.20000 AFIX 0 C47 1 -0.276220 0.442382 0.356916 11.00000 0.04511 0.04992 = 0.05039 -0.00478 0.01413 0.00098 C48 1 -0.250089 0.434238 0.410308 11.00000 0.04656 0.05381 = 0.04385 -0.00399 0.01210 -0.00274 AFIX 43 H48 2 -0.194668 0.420412 0.421104 11.00000 -1.20000 AFIX 0 C49 1 -0.307731 0.446981 0.447759 11.00000 0.04892 0.05736 = 0.05142 -0.01440 0.01713 -0.00099 C50 1 -0.388364 0.467735 0.432479 11.00000 0.04805 0.05871 = 0.06414 -0.01469 0.01640 -0.00108 AFIX 43 H50 2 -0.426504 0.476538 0.457945 11.00000 -1.20000 AFIX 0 C51 1 -0.411257 0.475145 0.379185 11.00000 0.04087 0.05012 = 0.06741 -0.00785 0.00872 -0.00003 C52 1 -0.356804 0.463181 0.342370 11.00000 0.04667 0.04957 = 0.05631 -0.00583 0.00772 0.00227 AFIX 43 H52 2 -0.373938 0.469086 0.306162 11.00000 -1.20000 AFIX 0 C55 1 -0.166259 0.409512 0.154543 11.00000 0.05492 0.04569 = 0.04104 0.00772 0.00398 -0.00190 AFIX 23 H55A 2 -0.182017 0.386674 0.138072 11.00000 -1.20000 H55B 2 -0.104301 0.417623 0.143504 11.00000 -1.20000 AFIX 0 C56 1 -0.247262 0.435456 0.137095 11.00000 0.06072 0.04884 = 0.04304 0.01586 -0.00156 0.00276 C57 1 -0.266720 0.462517 0.169707 11.00000 0.05278 0.05333 = 0.05952 0.00834 0.00197 0.00356 AFIX 43 H57 2 -0.230051 0.464837 0.203617 11.00000 -1.20000 AFIX 0 C58 1 -0.338532 0.486154 0.153708 11.00000 0.05574 0.05853 = 0.06792 0.00455 0.00470 -0.00020 C59 1 -0.394736 0.483468 0.104529 11.00000 0.05690 0.06625 = 0.07112 0.01699 -0.00786 -0.00229 AFIX 43 H59 2 -0.444689 0.499642 0.093632 11.00000 -1.20000 AFIX 0 C60 1 -0.375106 0.456746 0.072811 11.00000 0.05516 0.07600 = 0.05585 0.02200 -0.00695 -0.01209 C61 1 -0.300635 0.431930 0.086915 11.00000 0.06718 0.06019 = 0.04921 0.02050 -0.00764 -0.00942 AFIX 43 H61 2 -0.287790 0.413871 0.063439 11.00000 -1.20000 AFIX 0 C64 1 0.000172 0.307466 0.158175 11.00000 0.07576 0.03869 = 0.03320 -0.00157 0.00613 0.00049 AFIX 23 H64A 2 -0.042500 0.289494 0.170528 11.00000 -1.20000 H64B 2 0.066793 0.303582 0.175890 11.00000 -1.20000 AFIX 0 C65 1 -0.001103 0.304969 0.099500 11.00000 0.06108 0.04348 = 0.02927 -0.00407 0.00411 -0.00604 C66 1 -0.044849 0.330021 0.065694 11.00000 0.05392 0.05174 = 0.04192 0.00599 0.00785 -0.00807 AFIX 43 H66 2 -0.076128 0.349166 0.079697 11.00000 -1.20000 AFIX 0 C67 1 -0.043136 0.327226 0.010869 11.00000 0.06719 0.06232 = 0.03754 0.00507 0.00516 -0.01280 C68 1 -0.001715 0.299453 -0.009785 11.00000 0.06799 0.06550 = 0.03345 -0.00169 0.01033 -0.01006 AFIX 43 H68 2 -0.002844 0.297327 -0.047064 11.00000 -1.20000 AFIX 0 C69 1 0.043405 0.273517 0.024381 11.00000 0.06661 0.05218 = 0.04744 -0.00929 0.01442 -0.01094 C70 1 0.043584 0.276229 0.077753 11.00000 0.05797 0.04783 = 0.03848 -0.00736 0.00915 -0.00271 AFIX 43 H70 2 0.073719 0.258826 0.100497 11.00000 -1.20000 AFIX 0 C73 1 0.054195 0.274090 0.321649 11.00000 0.05487 0.03958 = 0.03455 0.00486 0.00640 0.00677 AFIX 23 H73A 2 -0.012535 0.270611 0.330374 11.00000 -1.20000 H73B 2 0.092834 0.284992 0.352581 11.00000 -1.20000 AFIX 0 C74 1 0.097780 0.239799 0.310463 11.00000 0.04783 0.04631 = 0.04924 -0.00188 0.00638 0.00157 C75 1 0.134031 0.234322 0.263402 11.00000 0.06608 0.04298 = 0.05178 -0.00312 0.01451 -0.00558 AFIX 43 H75 2 0.129364 0.251865 0.237052 11.00000 -1.20000 AFIX 0 C76 1 0.178061 0.202548 0.254599 11.00000 0.07735 0.04729 = 0.05724 -0.00787 0.02651 -0.00432 C77 1 0.180648 0.176338 0.291947 11.00000 0.06348 0.04592 = 0.06084 -0.00968 0.01246 0.00176 AFIX 43 H77 2 0.209000 0.154633 0.285502 11.00000 -1.20000 AFIX 0 C78 1 0.142000 0.181941 0.338286 11.00000 0.07061 0.05239 = 0.04958 0.00151 0.00503 0.00889 C79 1 0.099903 0.213521 0.347748 11.00000 0.06708 0.04597 = 0.04424 -0.00010 0.01187 0.00457 AFIX 43 H79 2 0.072570 0.217142 0.379718 11.00000 -1.20000 AFIX 0 C82 1 -0.068151 0.349856 0.423682 11.00000 0.08212 0.05353 = 0.04166 -0.00029 0.03220 -0.00180 AFIX 23 H82A 2 -0.110636 0.369355 0.410524 11.00000 -1.20000 H82B 2 -0.017712 0.358771 0.451252 11.00000 -1.20000 AFIX 0 C83 1 -0.126908 0.322218 0.446757 11.00000 0.05423 0.05216 = 0.03529 0.00132 0.01739 0.00476 C84 1 -0.166737 0.294956 0.417243 11.00000 0.05034 0.05604 = 0.04254 0.00561 0.01331 0.00106 AFIX 43 H84 2 -0.160728 0.294034 0.380474 11.00000 -1.20000 AFIX 0 C85 1 -0.215883 0.268546 0.439994 11.00000 0.05944 0.05570 = 0.04118 0.00115 0.01580 0.00065 C86 1 -0.229839 0.269592 0.492850 11.00000 0.08020 0.07144 = 0.04816 0.00341 0.02058 -0.01568 AFIX 43 H86 2 -0.264795 0.251868 0.508065 11.00000 -1.20000 AFIX 0 C87 1 -0.190917 0.297527 0.523137 11.00000 0.08006 0.06843 = 0.03420 -0.00092 0.02034 -0.00685 C88 1 -0.139177 0.324199 0.500706 11.00000 0.07421 0.05381 = 0.03691 -0.00020 0.01956 -0.00224 AFIX 43 H88 2 -0.113230 0.343093 0.521767 11.00000 -1.20000 AFIX 0 C91 1 -0.254154 0.336370 0.277165 11.00000 0.05608 0.05659 = 0.05827 0.00022 0.01493 0.00217 AFIX 23 H91A 2 -0.252067 0.356370 0.301589 11.00000 -1.20000 H91B 2 -0.285001 0.316797 0.293764 11.00000 -1.20000 AFIX 0 C92 1 -0.314652 0.345741 0.224644 11.00000 0.05750 0.05551 = 0.05861 -0.00361 0.01244 -0.01191 C93 1 -0.390611 0.369703 0.222510 11.00000 0.05927 0.05185 = 0.05571 0.00072 0.00688 -0.00602 AFIX 43 H93 2 -0.405797 0.380388 0.254082 11.00000 -1.20000 AFIX 0 C94 1 -0.443169 0.377735 0.174628 11.00000 0.06125 0.05033 = 0.06038 0.00243 0.01062 -0.00170 C95 1 -0.426860 0.362053 0.127485 11.00000 0.05428 0.05474 = 0.05657 -0.00305 0.00370 -0.01192 AFIX 43 H95 2 -0.465158 0.367906 0.095142 11.00000 -1.20000 AFIX 0 C96 1 -0.352663 0.337374 0.128535 11.00000 0.05164 0.05896 = 0.05966 -0.00230 0.00158 -0.00541 C97 1 -0.297222 0.329175 0.178227 11.00000 0.04684 0.04956 = 0.06863 -0.00091 0.00987 0.00011 AFIX 43 H97 2 -0.247737 0.312146 0.179515 11.00000 -1.20000 AFIX 0 C100 1 0.207239 0.347141 0.409861 11.00000 0.05862 0.05966 = 0.03365 0.01017 0.00189 0.00573 AFIX 23 H10C 2 0.141924 0.344206 0.420877 11.00000 -1.20000 H10D 2 0.232321 0.370042 0.422448 11.00000 -1.20000 AFIX 0 C101 1 0.273257 0.319269 0.434697 11.00000 0.04242 0.05363 = 0.04869 0.00876 0.00379 0.00282 C102 1 0.295832 0.318975 0.489168 11.00000 0.07806 0.05713 = 0.05476 0.01407 -0.01478 -0.00755 AFIX 43 H102 2 0.271051 0.336125 0.510604 11.00000 -1.20000 AFIX 0 C103 1 0.356965 0.292337 0.511927 11.00000 0.08847 0.05632 = 0.07827 0.02684 -0.02234 -0.00607 C104 1 0.392427 0.267570 0.482344 11.00000 0.05638 0.07416 = 0.10375 0.03514 -0.00750 0.00926 AFIX 43 H104 2 0.433312 0.249968 0.498813 11.00000 -1.20000 AFIX 0 C105 1 0.368782 0.267950 0.427557 11.00000 0.05225 0.06514 = 0.08891 0.02497 0.02017 0.01286 C106 1 0.308679 0.293932 0.403665 11.00000 0.04576 0.06792 = 0.05978 0.01369 0.01149 0.00680 AFIX 43 H106 2 0.292128 0.294244 0.366289 11.00000 -1.20000 AFIX 0 MOLE 2 O200 5 0.092767 0.910823 0.395945 11.00000 0.06028 0.04051 = 0.03450 -0.00258 0.00298 -0.00059 O201 5 -0.114618 0.929886 0.323588 11.00000 0.03998 0.04494 = 0.04515 -0.00318 0.01558 -0.00285 O202 5 -0.188982 0.856632 0.255148 11.00000 0.04125 0.03814 = 0.04833 0.00658 0.00444 -0.00505 O203 5 0.177260 0.823387 0.245601 11.00000 0.04345 0.04437 = 0.04540 -0.00459 0.01368 0.00386 O204 5 0.145100 0.902825 0.194010 11.00000 0.04417 0.04891 = 0.03295 0.00600 0.01111 -0.00023 O205 5 0.082721 0.955390 0.284559 11.00000 0.04270 0.03540 = 0.03837 0.00289 0.00716 -0.00317 O206 5 0.251136 0.896537 0.314227 11.00000 0.04211 0.04482 = 0.04824 0.00842 0.00246 -0.00662 O207 5 -0.020674 0.797678 0.284136 11.00000 0.04581 0.04136 = 0.03602 0.00102 0.00704 -0.00456 O208 5 -0.083955 0.850579 0.374720 11.00000 0.04832 0.05231 = 0.02856 0.00112 0.01108 -0.00421 O209 5 0.150738 0.830692 0.371203 11.00000 0.05145 0.04272 = 0.03527 0.00606 -0.00040 -0.00521 O300 5 -0.091029 0.921762 0.198751 11.00000 0.04357 0.03952 = 0.04042 0.00175 0.00251 -0.00270 O301 5 -0.029583 0.842736 0.173604 11.00000 0.06206 0.03788 = 0.02774 -0.00472 0.00438 0.00301 B200 3 0.063757 0.896761 0.345552 11.00000 0.04595 0.03839 = 0.02849 0.00375 0.00639 -0.00392 B201 3 -0.027628 0.862020 0.336841 11.00000 0.04278 0.04099 = 0.03106 0.00013 0.00833 -0.00341 B202 3 -0.054236 0.904759 0.304977 11.00000 0.05263 0.03921 = 0.02683 -0.00337 0.01155 -0.00101 B203 3 0.056337 0.919993 0.284546 11.00000 0.04283 0.03702 = 0.02966 -0.00008 0.00512 -0.00533 B204 3 0.152105 0.888676 0.299252 11.00000 0.03937 0.04498 = 0.03468 -0.00248 0.00598 -0.00438 B205 3 0.090955 0.890877 0.232943 11.00000 0.03286 0.04836 = 0.03579 0.00105 0.00825 0.00115 B206 3 0.115997 0.848923 0.264117 11.00000 0.03632 0.04001 = 0.03664 0.00240 0.01129 0.00419 B207 3 0.006541 0.833403 0.285434 11.00000 0.04479 0.04065 = 0.03002 -0.00182 0.00998 -0.00189 B208 3 -0.090009 0.865063 0.270911 11.00000 0.04293 0.03863 = 0.03388 0.00522 0.01164 -0.00435 B209 3 0.098693 0.853482 0.333860 11.00000 0.03566 0.04780 = 0.02682 0.00328 0.00589 -0.00169 B300 3 -0.037337 0.899906 0.236148 11.00000 0.04518 0.03819 = 0.03347 0.00119 0.00306 -0.00250 B301 3 -0.001702 0.856644 0.224090 11.00000 0.04477 0.04007 = 0.02888 -0.00132 0.00762 -0.00025 same c8 > f3 C207 1 -0.024506 1.002362 0.571268 11.00000 0.06119 0.06581 = 0.05807 -0.01999 0.01450 -0.00421 F200 6 -0.112354 0.990365 0.577934 11.00000 0.07477 0.09704 = 0.14794 -0.06873 0.05635 -0.02552 F201 6 0.015799 1.011979 0.620132 11.00000 0.09996 0.06768 = 0.05410 -0.02437 0.01942 -0.00785 F202 6 -0.036606 1.031505 0.543645 11.00000 0.09706 0.07457 = 0.06433 -0.01239 0.01121 0.02673 same c8 > f3 C208 1 0.180596 0.895879 0.586737 11.00000 0.09776 0.06690 = 0.03833 -0.00059 0.00404 0.01297 F203 6 0.260385 0.885560 0.568420 11.00000 0.10493 0.12190 = 0.06180 0.02096 0.01070 0.04930 F204 6 0.123351 0.867573 0.584530 11.00000 0.14412 0.06645 = 0.08145 0.00939 -0.02174 0.00101 F205 6 0.201845 0.903125 0.637263 11.00000 0.11196 0.07711 = 0.03965 0.00489 -0.00293 0.00587 same c8 > f3 C216 1 -0.237522 0.916105 0.505397 11.00000 0.06405 0.07674 = 0.03774 -0.00770 0.00986 -0.00682 F206 6 -0.270954 0.896078 0.541562 11.00000 0.09421 0.12163 = 0.03572 -0.00489 0.01378 -0.03725 F207 6 -0.264317 0.948346 0.515189 11.00000 0.08742 0.08683 = 0.06589 -0.03204 0.01171 -0.00084 F208 6 -0.141143 0.915678 0.515571 11.00000 0.06160 0.08994 = 0.04440 -0.00485 0.00197 -0.01040 same c8 > f3 C217 1 -0.460017 0.847558 0.375858 11.00000 0.04691 0.06135 = 0.04743 -0.00451 0.01259 -0.00385 F209 6 -0.547108 0.860860 0.379861 11.00000 0.05064 0.06162 = 0.14079 -0.01974 0.02787 -0.00703 F210 6 -0.448673 0.820694 0.408061 11.00000 0.07724 0.05965 = 0.08333 0.01056 -0.00407 -0.01901 F211 6 -0.465227 0.833941 0.327435 11.00000 0.07034 0.08923 = 0.06114 -0.02030 0.01820 -0.02113 same c8 > f3 C225 1 -0.517734 0.750230 0.223156 11.00000 0.05290 0.06928 = 0.06140 -0.00310 0.01220 -0.02314 part 1 F212 6 -0.510688 0.745615 0.274990 31.00000 0.05845 0.09952 = 0.05661 -0.00351 0.01475 -0.03868 F213 6 -0.503121 0.717799 0.203827 31.00000 0.06302 0.05154 = 0.06835 -0.00540 0.01454 -0.02065 F214 6 -0.606117 0.758260 0.199505 11.00000 0.05115 0.07297 = 0.09154 -0.00580 0.01517 -0.00967 part 2 same f1 f2 F312 6 -0.540233 0.758061 0.274081 -31.00000 0.06083 0.09045 = 0.05513 -0.00120 0.01568 -0.02079 F313 6 -0.502873 0.718140 0.221709 -31.00000 0.06753 0.06443 = 0.08437 0.00634 0.01766 -0.01545 part 0 same c8 > f3 C226 1 -0.363851 0.811484 0.083676 11.00000 0.08438 0.06982 = 0.04264 -0.00856 0.01644 -0.01398 part 1 F215 6 -0.274506 0.809084 0.068979 31.00000 0.08319 0.08712 = 0.04517 -0.00862 0.02012 -0.02062 F216 6 -0.395808 0.843698 0.072279 31.00000 0.12588 0.07129 = 0.05747 0.01013 0.02067 0.01068 F217 6 -0.416463 0.790103 0.049982 31.00000 0.09348 0.07586 = 0.04509 -0.01238 0.00738 -0.01535 part 2 same f1 > f3 F315 6 -0.349663 0.846134 0.076685 -31.00000 0.15605 0.07116 = 0.04188 -0.00142 0.01858 -0.02278 F316 6 -0.437395 0.802938 0.052775 -31.00000 0.10382 0.09894 = 0.04343 -0.00665 0.00746 -0.02109 F317 6 -0.283188 0.798072 0.066526 -31.00000 0.10688 0.05769 = 0.06690 -0.01845 0.03338 -0.01366 part 0 same c8 > f3 C234 1 0.283903 0.838061 0.059226 11.00000 0.07097 0.06164 = 0.04561 -0.00625 0.02629 -0.01527 F218 6 0.323971 0.809068 0.044966 11.00000 0.14803 0.08105 = 0.07247 -0.02460 0.00800 0.01925 F219 6 0.188357 0.834505 0.053661 11.00000 0.07802 0.11640 = 0.04845 -0.00236 0.00998 -0.03022 F220 6 0.301592 0.862201 0.023736 11.00000 0.10117 0.07979 = 0.04677 0.00011 0.02553 -0.01844 same c8 > f3 C235 1 0.520350 0.905033 0.185143 11.00000 0.05190 0.05164 = 0.06454 0.00384 0.01268 -0.00124 F221 6 0.606339 0.889842 0.189811 11.00000 0.04490 0.07130 = 0.12809 -0.01005 0.01391 -0.00160 F222 6 0.520395 0.928316 0.146754 11.00000 0.08732 0.08508 = 0.07847 0.01701 0.00355 -0.02886 F223 6 0.518606 0.923122 0.230098 11.00000 0.07538 0.08575 = 0.08566 -0.02083 0.02497 -0.02018 same c8 > f3 C243 1 0.216710 0.947027 -0.029285 11.00000 0.08367 0.06218 = 0.04586 0.00432 0.02322 0.00739 part 1 F224 6 0.238248 0.977883 -0.049975 31.00000 0.13242 0.07022 = 0.04066 0.01207 0.02507 -0.00469 F225 6 0.279921 0.925349 -0.044440 31.00000 0.10241 0.07103 = 0.06031 -0.01642 0.02265 0.00781 F226 6 0.131093 0.938793 -0.052648 31.00000 0.08744 0.13149 = 0.03477 0.01230 0.01084 -0.00825 part 2 same f1 > f3 F324 6 0.155421 0.923518 -0.052000 -31.00000 0.13038 0.08309 = 0.04349 -0.00263 0.01468 -0.01095 F325 6 0.304545 0.937205 -0.042642 -31.00000 0.10324 0.10975 = 0.03649 -0.00279 0.02539 0.03322 F326 6 0.196953 0.975850 -0.054376 -31.00000 0.11296 0.06412 = 0.04720 0.01364 0.01549 0.02559 part 0 same c8 > f3 C244 1 0.351242 1.000313 0.142800 11.00000 0.07470 0.06092 = 0.04807 0.01547 0.00030 -0.01688 F227 6 0.299908 1.028048 0.153606 11.00000 0.10724 0.06222 = 0.11353 -0.01575 -0.02261 -0.00018 F228 6 0.422833 1.011239 0.117614 11.00000 0.10066 0.12703 = 0.07830 0.00665 0.01453 -0.06243 F229 6 0.392438 0.988993 0.189659 11.00000 0.08339 0.07004 = 0.06274 0.01376 -0.00675 -0.02012 same c8 > f3 C252 1 0.300661 1.061243 0.296069 11.00000 0.06488 0.05326 = 0.05785 -0.00564 0.01293 -0.01259 F230 6 0.362571 1.042004 0.272742 11.00000 0.05836 0.09328 = 0.08693 -0.02430 0.00598 0.00032 F231 6 0.316379 1.054079 0.346474 11.00000 0.08088 0.17389 = 0.05582 0.00098 0.00214 -0.04401 F232 6 0.328395 1.093867 0.288609 11.00000 0.07232 0.06441 = 0.16194 0.00650 0.00161 -0.02159 same c8 > f3 C253 1 -0.015996 1.102110 0.197980 11.00000 0.07406 0.04128 = 0.08128 0.01044 0.02174 0.00424 F233 6 0.019678 1.132750 0.207326 11.00000 0.12572 0.04440 = 0.15043 0.01260 -0.03483 -0.00460 F234 6 -0.028343 1.098008 0.145963 11.00000 0.10952 0.10300 = 0.07797 0.00736 0.00266 0.04725 F235 6 -0.105143 1.100912 0.208663 11.00000 0.08659 0.08640 = 0.17648 0.04644 0.04526 0.03518 same c8 > f3 C261 1 0.584651 1.000820 0.349019 11.00000 0.05595 0.05104 = 0.07408 -0.00150 0.01287 -0.01051 F236 6 0.602650 0.997277 0.300410 11.00000 0.08776 0.10493 = 0.09331 -0.01833 0.03975 -0.04667 F237 6 0.669426 0.995813 0.377995 11.00000 0.04672 0.08615 = 0.15095 0.03315 0.00475 -0.01992 F238 6 0.560853 1.033927 0.356186 11.00000 0.07022 0.04751 = 0.10117 0.00354 0.01833 -0.00975 same c8 > f3 C262 1 0.430050 0.936391 0.486006 11.00000 0.07131 0.05693 = 0.04305 -0.01109 0.00291 -0.00451 F239 6 0.355150 0.949403 0.504841 11.00000 0.10491 0.09486 = 0.06347 0.00132 0.03488 0.01430 F240 6 0.507431 0.945952 0.518704 11.00000 0.09586 0.12365 = 0.06389 0.00672 -0.01906 -0.03968 F241 6 0.423184 0.902380 0.491528 11.00000 0.12752 0.06028 = 0.04880 -0.00036 0.02177 -0.01143 same c8 > f3 C270 1 -0.238466 0.693664 0.262240 11.00000 0.08032 0.05004 = 0.06405 -0.01430 0.00697 -0.01122 F242 6 -0.267406 0.660554 0.263068 11.00000 0.09543 0.05118 = 0.18942 -0.01483 -0.00604 -0.02215 F243 6 -0.301328 0.712280 0.286227 11.00000 0.07241 0.07232 = 0.07295 -0.01156 0.00816 -0.00871 F244 6 -0.254482 0.704236 0.211760 11.00000 0.10067 0.16704 = 0.05938 -0.01313 -0.00285 -0.03959 same c8 > f3 C271 1 0.077034 0.648479 0.356611 11.00000 0.09164 0.04529 = 0.08721 0.01112 0.03387 0.01271 F245 6 0.028579 0.618569 0.354242 11.00000 0.12156 0.04435 = 0.08436 0.00719 0.02192 -0.00244 F246 6 0.154290 0.644475 0.331890 11.00000 0.12116 0.08112 = 0.15579 0.04818 0.08022 0.04519 F247 6 0.110403 0.654303 0.406569 11.00000 0.08519 0.05842 = 0.09969 0.01370 0.00576 0.01015 same c8 > f3 C279 1 -0.163414 0.806888 0.597531 11.00000 0.07008 0.07428 = 0.03626 0.00074 0.01483 -0.01560 part 1 F248 6 -0.160329 0.839637 0.613773 31.00000 0.12408 0.07488 = 0.04116 -0.00674 0.01865 -0.00863 F249 6 -0.243058 0.793947 0.614345 31.00000 0.07862 0.10168 = 0.04449 0.01229 0.02665 -0.02286 F250 6 -0.089141 0.791240 0.623421 31.00000 0.07717 0.13487 = 0.03857 0.00075 0.00780 0.01068 part 2 same f1 > f3 F348 6 -0.120892 0.777163 0.620753 -31.00000 0.12256 0.08774 = 0.04003 0.00897 0.00192 0.01159 F349 6 -0.111267 0.832796 0.620135 -31.00000 0.12139 0.10930 = 0.03885 -0.00881 0.00893 -0.05091 F350 6 -0.248330 0.807799 0.610222 -31.00000 0.07936 0.11643 = 0.04175 -0.00452 0.01735 -0.00374 part 0 same c8 > f3 C288 1 0.360168 0.725308 0.382284 11.00000 0.06236 0.05814 = 0.06644 -0.00144 0.00977 0.00251 F251 6 0.316112 0.729518 0.331921 11.00000 0.07670 0.07520 = 0.05427 -0.00861 0.00780 0.00379 F252 6 0.310104 0.700585 0.401477 11.00000 0.12710 0.06256 = 0.07668 -0.00993 0.02607 -0.02168 F253 6 0.448807 0.713813 0.377379 11.00000 0.07184 0.08059 = 0.10415 -0.02184 0.00814 0.01333 same c8 > f3 C289 1 0.492754 0.796337 0.537881 11.00000 0.05949 0.06417 = 0.05101 0.01030 -0.00492 -0.00222 F254 6 0.553780 0.768849 0.548094 11.00000 0.06426 0.07578 = 0.05900 0.01179 -0.00580 0.00323 F255 6 0.550420 0.823694 0.534079 11.00000 0.07920 0.07709 = 0.06664 0.01400 -0.01539 -0.02105 F256 6 0.449350 0.800234 0.581201 11.00000 0.07584 0.09626 = 0.04279 -0.00224 -0.00666 -0.00040 same c8 > f3 C298 1 -0.313419 1.024597 0.166122 11.00000 0.06564 0.05139 = 0.07929 -0.00672 0.00606 0.01396 part 1 F257 6 -0.255131 1.027280 0.213074 31.00000 0.10274 0.06027 = 0.10713 -0.02821 -0.00528 0.01610 F258 6 -0.397653 1.027318 0.185857 31.00000 0.06919 0.11272 = 0.08091 -0.03130 0.01345 0.01400 F259 6 -0.297443 1.052486 0.139594 31.00000 0.22233 0.04744 = 0.10073 -0.00308 0.06400 -0.00297 part 2 same f1 > f3 F357 6 -0.367352 1.047445 0.130180 -31.00000 0.07280 0.04032 = 0.06958 -0.01310 -0.00818 0.01157 F358 6 -0.231741 1.040332 0.177039 -31.00000 0.05957 0.06497 = 0.15662 -0.05075 -0.01915 0.00455 F359 6 -0.358922 1.020837 0.202127 -31.00000 0.11330 0.07877 = 0.06409 -0.01125 0.01826 0.02638 part 0 same c8 > f3 PART 1 C296 1 -0.416022 0.942123 0.014443 31.00000 0.11274 0.09179 = 0.03793 0.02083 -0.02972 -0.03049 PART 0 F260 6 -0.361104 0.930465 -0.022764 11.00000 0.18207 0.16741 = 0.07053 -0.02679 -0.00912 -0.04933 F261 6 -0.466412 0.967150 -0.004893 11.00000 0.16957 0.09309 = 0.10055 0.02689 -0.07068 -0.02367 PART 1 F262 6 -0.471570 0.915722 0.021518 31.00000 0.10272 0.08637 = 0.06441 0.00816 -0.03142 -0.02032 PART 2 SADI C396 F260 C396 F261 C396 F362 SADI F261 F260 F261 F362 F260 F362 C396 1 -0.368702 0.959999 0.002701 -31.00000 0.17842 0.12796 = 0.06594 0.00482 -0.04853 -0.01596 F362 6 -0.320615 0.980899 -0.027582 -31.00000 0.18447 0.11031 = 0.04371 -0.00859 -0.02578 -0.00471 PART 0 same c8 > f3 C306 1 0.081827 0.744290 0.003291 11.00000 0.05971 0.05428 = 0.05259 -0.01519 0.01027 0.00912 F263 6 0.086169 0.715979 0.033034 11.00000 0.12810 0.06773 = 0.05785 -0.00811 0.02475 0.03126 F264 6 0.170437 0.754019 -0.004053 11.00000 0.06802 0.08051 = 0.12265 -0.04673 0.03197 -0.00166 F265 6 0.040452 0.734969 -0.044815 11.00000 0.09396 0.06476 = 0.04878 -0.02148 0.01808 0.00258 same c8 > f3 C307 1 -0.107123 0.854158 -0.021188 11.00000 0.07415 0.06960 = 0.03680 0.00164 -0.00083 0.00568 F266 6 -0.115249 0.846514 -0.072416 11.00000 0.11604 0.07460 = 0.03710 0.00553 -0.00185 0.01135 F267 6 -0.057397 0.883528 -0.015115 11.00000 0.11934 0.06395 = 0.06422 0.00792 -0.01277 -0.00016 F268 6 -0.195358 0.861514 -0.010196 11.00000 0.09307 0.11930 = 0.07485 0.03442 0.02251 0.04262 same c8 > f3 C280 1 -0.272010 0.747689 0.425446 11.00000 0.07548 0.05572 = 0.04741 0.00065 0.01520 -0.01218 F269 6 -0.324755 0.759471 0.382491 11.00000 0.09562 0.06531 = 0.07664 -0.00581 -0.01664 -0.01199 F270 6 -0.330999 0.730543 0.452963 11.00000 0.14260 0.10363 = 0.06969 -0.00723 0.03066 -0.06981 F271 6 -0.212138 0.724766 0.406865 11.00000 0.09843 0.06784 = 0.11209 -0.03328 -0.00870 0.00350 part 0 C200 1 0.074157 0.945606 0.408748 11.00000 0.06129 0.04484 = 0.03536 0.00039 0.00784 -0.00212 AFIX 23 H20A 2 0.009651 0.952771 0.391257 11.00000 -1.20000 H20B 2 0.123643 0.961000 0.396416 11.00000 -1.20000 AFIX 0 C201 1 0.077343 0.948095 0.468023 11.00000 0.05161 0.04073 = 0.03454 -0.00628 0.00652 -0.00553 C202 1 0.029221 0.974675 0.492278 11.00000 0.04769 0.04766 = 0.03957 -0.00583 0.00512 -0.00473 AFIX 43 H202 2 -0.006814 0.991690 0.471276 11.00000 -1.20000 AFIX 0 C203 1 0.034963 0.975760 0.547088 11.00000 0.05581 0.05532 = 0.04110 -0.01205 0.01090 -0.01263 C204 1 0.085387 0.950931 0.578692 11.00000 0.06456 0.05841 = 0.03326 -0.00273 0.00534 -0.01266 AFIX 43 H204 2 0.088583 0.952034 0.616179 11.00000 -1.20000 AFIX 0 C205 1 0.130750 0.924652 0.554889 11.00000 0.06471 0.05655 = 0.03744 -0.00347 0.00444 -0.00133 C206 1 0.127609 0.923403 0.500245 11.00000 0.05442 0.04888 = 0.03603 -0.00382 0.00866 -0.00464 AFIX 43 H206 2 0.160452 0.905318 0.484540 11.00000 -1.20000 AFIX 0 C209 1 -0.217146 0.928640 0.310962 11.00000 0.04667 0.05200 = 0.03924 0.00778 0.01316 0.00541 AFIX 23 H20C 2 -0.234121 0.914857 0.278322 11.00000 -1.20000 H20D 2 -0.242649 0.952352 0.304255 11.00000 -1.20000 AFIX 0 C210 1 -0.263387 0.912438 0.356350 11.00000 0.04449 0.04166 = 0.04367 0.00397 0.01671 0.00214 C211 1 -0.229331 0.920376 0.409082 11.00000 0.04822 0.05217 = 0.04267 0.00010 0.01574 -0.00054 AFIX 43 H211 2 -0.176597 0.935912 0.417028 11.00000 -1.20000 AFIX 0 C212 1 -0.272805 0.905500 0.449528 11.00000 0.05098 0.06038 = 0.03677 -0.00687 0.01153 -0.00691 C213 1 -0.346719 0.882054 0.439664 11.00000 0.04740 0.05460 = 0.03924 0.00071 0.01772 0.00250 AFIX 43 H213 2 -0.374752 0.871773 0.468075 11.00000 -1.20000 AFIX 0 C214 1 -0.380287 0.873477 0.387204 11.00000 0.04081 0.04926 = 0.04614 -0.00295 0.01451 -0.00081 C215 1 -0.339042 0.889138 0.345876 11.00000 0.04470 0.05119 = 0.03796 -0.00012 0.00702 0.00434 AFIX 43 H215 2 -0.363115 0.883756 0.310215 11.00000 -1.20000 AFIX 0 C218 1 -0.229483 0.825866 0.274817 11.00000 0.04261 0.03953 = 0.05194 0.00497 0.01047 -0.00692 AFIX 23 H21A 2 -0.262001 0.831422 0.306249 11.00000 -1.20000 H21B 2 -0.177460 0.808866 0.285484 11.00000 -1.20000 AFIX 0 C219 1 -0.301560 0.810852 0.231781 11.00000 0.04180 0.03999 = 0.05109 -0.00348 0.01273 -0.00793 C220 1 -0.374008 0.788004 0.246826 11.00000 0.04797 0.04290 = 0.04520 0.00128 0.01557 -0.01122 AFIX 43 H220 2 -0.376122 0.782192 0.282951 11.00000 -1.20000 AFIX 0 C221 1 -0.441022 0.774565 0.207381 11.00000 0.04742 0.04765 = 0.05123 -0.00371 0.01086 -0.00890 C222 1 -0.440932 0.781833 0.155012 11.00000 0.05886 0.05881 = 0.04835 -0.01535 0.00916 -0.01181 AFIX 43 H222 2 -0.489353 0.772854 0.128941 11.00000 -1.20000 AFIX 0 C223 1 -0.367500 0.802813 0.141340 11.00000 0.06467 0.04810 = 0.04534 -0.00239 0.01230 -0.00738 C224 1 -0.298562 0.817459 0.179416 11.00000 0.05340 0.04069 = 0.04651 -0.00393 0.01341 -0.00753 AFIX 43 H224 2 -0.249497 0.832050 0.168812 11.00000 -1.20000 AFIX 0 C227 1 0.280334 0.826006 0.255857 11.00000 0.03786 0.05712 = 0.04816 0.00575 0.01490 0.00828 AFIX 23 H22A 2 0.308264 0.802636 0.262632 11.00000 -1.20000 H22B 2 0.298004 0.840142 0.288066 11.00000 -1.20000 AFIX 0 C228 1 0.322876 0.842206 0.209974 11.00000 0.04214 0.05593 = 0.04382 0.00012 0.01090 0.00514 C229 1 0.285875 0.833370 0.158032 11.00000 0.05138 0.05350 = 0.03804 -0.00195 0.01628 -0.00372 AFIX 43 H229 2 0.234208 0.817233 0.151726 11.00000 -1.20000 AFIX 0 C230 1 0.325368 0.848440 0.115160 11.00000 0.05843 0.05896 = 0.04513 -0.00203 0.02245 -0.00181 C231 1 0.400685 0.871483 0.123400 11.00000 0.05340 0.06263 = 0.04954 0.00290 0.02096 0.00365 AFIX 43 H231 2 0.426836 0.881573 0.094225 11.00000 -1.20000 AFIX 0 C232 1 0.437870 0.879789 0.174522 11.00000 0.03979 0.06171 = 0.05611 -0.00036 0.01405 0.00013 C233 1 0.398889 0.865244 0.218055 11.00000 0.03916 0.06231 = 0.04662 0.00377 0.01052 0.00295 AFIX 43 H233 2 0.425114 0.871344 0.253106 11.00000 -1.20000 AFIX 0 C236 1 0.107699 0.905072 0.139873 11.00000 0.05183 0.04886 = 0.03272 0.00255 0.01074 -0.00441 AFIX 23 H23A 2 0.040976 0.914458 0.136300 11.00000 -1.20000 H23B 2 0.105331 0.881755 0.123665 11.00000 -1.20000 AFIX 0 C237 1 0.171813 0.928462 0.111796 11.00000 0.05379 0.04713 = 0.03720 0.00612 0.01573 0.00133 C238 1 0.165643 0.926726 0.056254 11.00000 0.05960 0.05245 = 0.03547 -0.00064 0.01506 -0.00022 AFIX 43 H238 2 0.123276 0.910639 0.036971 11.00000 -1.20000 AFIX 0 C239 1 0.222219 0.948807 0.029959 11.00000 0.06579 0.04959 = 0.04148 0.00960 0.01838 0.00437 C240 1 0.282697 0.972815 0.058254 11.00000 0.05732 0.05061 = 0.05250 0.01453 0.01539 0.00090 AFIX 43 H240 2 0.319498 0.988407 0.039913 11.00000 -1.20000 AFIX 0 C241 1 0.289405 0.974083 0.111858 11.00000 0.04904 0.04976 = 0.05305 0.01310 0.01052 -0.00383 C242 1 0.232699 0.952159 0.139018 11.00000 0.04820 0.05324 = 0.03154 0.00662 0.00951 -0.00104 AFIX 43 H242 2 0.236253 0.953642 0.176489 11.00000 -1.20000 AFIX 0 C245 1 0.015841 0.979879 0.259244 11.00000 0.04551 0.04284 = 0.06266 0.01469 -0.00470 -0.00641 AFIX 23 H24A 2 -0.040921 0.981642 0.279023 11.00000 -1.20000 H24B 2 -0.007257 0.971909 0.222870 11.00000 -1.20000 AFIX 0 C246 1 0.062528 1.014947 0.256852 11.00000 0.04997 0.04075 = 0.04620 -0.00027 0.01274 -0.00130 C247 1 0.007639 1.041510 0.230411 11.00000 0.05305 0.04304 = 0.04862 0.00137 0.01293 -0.00039 AFIX 43 H247 2 -0.057107 1.037131 0.215198 11.00000 -1.20000 AFIX 0 C248 1 0.047191 1.074097 0.226323 11.00000 0.06383 0.04056 = 0.05429 0.00109 0.00996 0.00066 C249 1 0.143899 1.080988 0.246358 11.00000 0.06399 0.04478 = 0.06050 -0.00160 0.01930 -0.00325 AFIX 43 H249 2 0.171827 1.103065 0.241971 11.00000 -1.20000 AFIX 0 C250 1 0.197823 1.054400 0.272941 11.00000 0.05970 0.04449 = 0.04538 -0.00562 0.01451 -0.00483 C251 1 0.157894 1.021460 0.278040 11.00000 0.05472 0.04913 = 0.04279 -0.00831 0.01163 -0.01124 AFIX 43 H251 2 0.195895 1.003614 0.295935 11.00000 -1.20000 AFIX 0 C254 1 0.291844 0.927162 0.294877 11.00000 0.03961 0.04973 = 0.04827 0.00896 0.00645 -0.00649 AFIX 23 H25A 2 0.240167 0.944419 0.284958 11.00000 -1.20000 H25B 2 0.323173 0.921717 0.262992 11.00000 -1.20000 AFIX 0 C255 1 0.366528 0.941848 0.338144 11.00000 0.04167 0.03881 = 0.05265 0.00055 0.00751 -0.00060 C256 1 0.363079 0.934036 0.391045 11.00000 0.04282 0.04527 = 0.05242 -0.00275 0.01504 -0.00399 AFIX 43 H256 2 0.311704 0.920259 0.400946 11.00000 -1.20000 AFIX 0 C257 1 0.434631 0.946299 0.429778 11.00000 0.05488 0.04592 = 0.05112 -0.00905 0.00922 -0.00324 C258 1 0.507228 0.967639 0.416421 11.00000 0.05181 0.04595 = 0.06548 -0.00527 0.00907 -0.00730 AFIX 43 H258 2 0.555284 0.976244 0.443021 11.00000 -1.20000 AFIX 0 C259 1 0.509265 0.976342 0.364009 11.00000 0.04190 0.04648 = 0.06488 -0.00701 0.00913 -0.00476 C260 1 0.438101 0.963472 0.323848 11.00000 0.04357 0.04904 = 0.05299 0.00374 0.01162 -0.00182 AFIX 43 H260 2 0.439662 0.969616 0.287803 11.00000 -1.20000 AFIX 0 C263 1 0.045829 0.773200 0.310658 11.00000 0.05511 0.03797 = 0.05002 0.00362 0.00931 0.00137 AFIX 23 H26A 2 0.063930 0.780248 0.347997 11.00000 -1.20000 H26B 2 0.105472 0.772197 0.293149 11.00000 -1.20000 AFIX 0 C264 1 -0.002744 0.738046 0.308383 11.00000 0.06127 0.04174 = 0.04128 -0.00234 0.01510 -0.00027 C265 1 0.052503 0.710409 0.331880 11.00000 0.06469 0.04407 = 0.05968 0.01148 0.01976 0.00704 AFIX 43 H265 2 0.117059 0.714147 0.347938 11.00000 -1.20000 AFIX 0 C266 1 0.011819 0.677549 0.331408 11.00000 0.07345 0.04139 = 0.06020 0.00215 0.02643 0.00171 C267 1 -0.082994 0.671733 0.308683 11.00000 0.08270 0.03730 = 0.07025 -0.00407 0.03293 -0.00630 AFIX 43 H267 2 -0.110729 0.649311 0.309501 11.00000 -1.20000 AFIX 0 C268 1 -0.135820 0.698567 0.285186 11.00000 0.07243 0.04607 = 0.06461 -0.01084 0.02030 -0.00821 C269 1 -0.096803 0.732068 0.284540 11.00000 0.06495 0.03812 = 0.04754 -0.00483 0.00834 -0.00038 AFIX 43 H269 2 -0.134350 0.750483 0.267958 11.00000 -1.20000 AFIX 0 C272 1 -0.046595 0.849774 0.429313 11.00000 0.05335 0.05556 = 0.03295 -0.00092 0.01131 -0.01106 AFIX 23 H27A 2 -0.048264 0.873227 0.444807 11.00000 -1.20000 H27B 2 0.021384 0.841594 0.433710 11.00000 -1.20000 AFIX 0 C273 1 -0.109748 0.825131 0.456941 11.00000 0.05124 0.04731 = 0.03503 0.00520 0.01502 -0.00251 C274 1 -0.162601 0.798877 0.430268 11.00000 0.05850 0.04456 = 0.04211 0.00556 0.01535 -0.00761 AFIX 43 H274 2 -0.161705 0.796544 0.393154 11.00000 -1.20000 AFIX 0 C275 1 -0.216923 0.775832 0.456121 11.00000 0.06234 0.05733 = 0.03865 0.00371 0.01435 -0.00630 C276 1 -0.217182 0.777848 0.511239 11.00000 0.06195 0.06573 = 0.03778 0.01179 0.01402 -0.00957 AFIX 43 H276 2 -0.252220 0.761704 0.529624 11.00000 -1.20000 AFIX 0 C277 1 -0.164047 0.804447 0.537823 11.00000 0.06107 0.06604 = 0.03740 0.00843 0.01691 -0.00347 C278 1 -0.109965 0.827972 0.512226 11.00000 0.05957 0.05220 = 0.03376 0.00434 0.01371 -0.00568 AFIX 43 H278 2 -0.073800 0.845647 0.531670 11.00000 -1.20000 AFIX 0 C281 1 0.223265 0.843452 0.410421 11.00000 0.05003 0.04499 = 0.03756 0.00119 -0.00345 -0.00004 AFIX 23 H28Y 2 0.192998 0.852940 0.440564 11.00000 -1.20000 H28Z 2 0.259860 0.862252 0.395472 11.00000 -1.20000 AFIX 0 C282 1 0.291045 0.814235 0.429251 11.00000 0.04278 0.04699 = 0.04365 0.00577 0.00759 -0.00970 C283 1 0.354888 0.817080 0.474406 11.00000 0.04831 0.04865 = 0.04179 0.00751 0.00266 -0.00506 AFIX 43 H283 2 0.353188 0.837052 0.496032 11.00000 -1.20000 AFIX 0 C284 1 0.422997 0.790961 0.489380 11.00000 0.05254 0.05856 = 0.04695 0.01130 0.00558 -0.00567 C285 1 0.426055 0.761125 0.458807 11.00000 0.04829 0.05425 = 0.05235 0.01270 0.00551 -0.00450 AFIX 43 H285 2 0.471540 0.743272 0.468963 11.00000 -1.20000 AFIX 0 C286 1 0.361394 0.758314 0.413600 11.00000 0.05383 0.04846 = 0.04960 0.00757 0.00989 -0.00587 C287 1 0.294639 0.784325 0.398231 11.00000 0.04227 0.05663 = 0.03521 0.00503 0.00816 -0.00082 AFIX 43 H287 2 0.251203 0.781835 0.366544 11.00000 -1.20000 AFIX 0 C290 1 -0.158867 0.908147 0.158549 11.00000 0.04428 0.04059 = 0.04276 0.00317 -0.00177 0.00102 AFIX 23 H29A 2 -0.198215 0.890217 0.173660 11.00000 -1.20000 H29B 2 -0.124396 0.897082 0.131196 11.00000 -1.20000 AFIX 0 C291 1 -0.224308 0.936111 0.133488 11.00000 0.05160 0.04180 = 0.03733 0.00606 0.00536 0.00203 C292 1 -0.236981 0.966619 0.159786 11.00000 0.04531 0.04683 = 0.04178 0.00081 0.00354 0.00168 AFIX 43 H292 2 -0.203353 0.970406 0.194154 11.00000 -1.20000 AFIX 0 C293 1 -0.299285 0.991954 0.135872 11.00000 0.04926 0.04559 = 0.05037 0.00454 0.00829 0.00157 C294 1 -0.349679 0.986790 0.086423 11.00000 0.10406 0.05142 = 0.06752 0.01082 -0.02103 0.01427 AFIX 43 H294 2 -0.390907 1.004246 0.069802 11.00000 -1.20000 AFIX 0 C295 1 -0.338874 0.956226 0.062210 11.00000 0.16757 0.06137 = 0.05413 0.00453 -0.04555 0.03257 C297 1 -0.276574 0.930665 0.084451 11.00000 0.10090 0.04522 = 0.04136 -0.00280 -0.01063 0.01910 AFIX 43 H297 2 -0.269966 0.909582 0.066053 11.00000 -1.20000 AFIX 0 C299 1 -0.013806 0.807506 0.161312 11.00000 0.06293 0.03849 = 0.03489 -0.00697 0.00652 0.00203 AFIX 23 H29C 2 -0.065083 0.792852 0.173465 11.00000 -1.20000 H29D 2 0.049636 0.799707 0.179407 11.00000 -1.20000 AFIX 0 C300 1 -0.015611 0.804380 0.102336 11.00000 0.04683 0.05119 = 0.03331 -0.00731 0.00809 -0.00298 C301 1 -0.060012 0.829148 0.068914 11.00000 0.05858 0.04813 = 0.03564 -0.00569 0.01030 0.00310 AFIX 43 H301 2 -0.089880 0.848504 0.083219 11.00000 -1.20000 AFIX 0 C302 1 -0.061587 0.826061 0.013568 11.00000 0.06330 0.05842 = 0.03104 -0.00110 0.00923 0.00127 C303 1 -0.017848 0.797833 -0.007475 11.00000 0.05509 0.06807 = 0.02852 -0.00491 0.01160 0.00117 AFIX 43 H303 2 -0.018415 0.795572 -0.044702 11.00000 -1.20000 AFIX 0 C304 1 0.026259 0.773220 0.026287 11.00000 0.04840 0.05148 = 0.04469 -0.01485 0.01185 -0.00181 C305 1 0.027987 0.775739 0.080968 11.00000 0.04856 0.04810 = 0.03864 -0.00946 0.00698 0.00202 AFIX 43 H305 2 0.058297 0.758293 0.103563 11.00000 -1.20000 AFIX 0 MOLE 3 N400 4 0.683452 0.131900 0.293546 11.00000 0.06126 0.03768 = 0.06398 0.00214 -0.00092 0.00181 C400 1 0.716372 0.093623 0.298619 11.00000 0.06504 0.03801 = 0.06458 0.00591 -0.00029 0.00082 AFIX 23 H40A 2 0.658349 0.078934 0.299724 11.00000 -1.20000 H40B 2 0.745576 0.087238 0.266410 11.00000 -1.20000 AFIX 0 C401 1 0.788895 0.085343 0.346944 11.00000 0.07729 0.05658 = 0.05935 0.00795 0.00072 0.00653 AFIX 23 H40C 2 0.839811 0.103363 0.351733 11.00000 -1.20000 H40D 2 0.755694 0.084717 0.379169 11.00000 -1.20000 AFIX 0 C402 1 0.833768 0.050491 0.338245 11.00000 0.07361 0.06073 = 0.06726 0.01874 0.00824 0.01032 AFIX 23 H402 2 0.781427 0.033300 0.329592 11.00000 -1.20000 H422 2 0.870700 0.052066 0.307482 11.00000 -1.20000 AFIX 0 C403 1 0.899196 0.038238 0.384843 11.00000 0.11883 0.09943 = 0.07867 0.01877 -0.00135 0.05293 AFIX 137 H40E 2 0.962350 0.049599 0.385641 11.00000 -1.50000 H40F 2 0.907469 0.013133 0.382489 11.00000 -1.50000 H40G 2 0.871113 0.043864 0.417266 11.00000 -1.50000 AFIX 0 C404 1 0.771749 0.152973 0.281415 11.00000 0.06403 0.04570 = 0.06280 0.00232 0.00897 0.00063 AFIX 23 H40H 2 0.819528 0.153233 0.313701 11.00000 -1.20000 H40I 2 0.802006 0.140622 0.253596 11.00000 -1.20000 AFIX 0 C405 1 0.753776 0.189941 0.263485 11.00000 0.07178 0.04537 = 0.04495 -0.00160 0.01079 -0.00152 AFIX 23 H40J 2 0.721208 0.202740 0.289975 11.00000 -1.20000 H40K 2 0.711060 0.190378 0.229313 11.00000 -1.20000 AFIX 0 C406 1 0.850153 0.207016 0.257126 11.00000 0.06784 0.06188 = 0.04433 0.00257 0.01583 -0.00300 AFIX 23 H40L 2 0.893614 0.205455 0.290962 11.00000 -1.20000 H40M 2 0.881261 0.194545 0.229738 11.00000 -1.20000 AFIX 0 C407 1 0.836614 0.244505 0.241374 11.00000 0.06952 0.05793 = 0.05421 0.00117 0.01107 -0.00142 AFIX 137 H40N 2 0.805905 0.245954 0.204613 11.00000 -1.50000 H40O 2 0.899839 0.256026 0.244583 11.00000 -1.50000 H40P 2 0.795306 0.255880 0.264697 11.00000 -1.50000 AFIX 0 C408 1 0.650559 0.145972 0.344857 11.00000 0.05627 0.04905 = 0.07475 0.00186 0.01026 -0.00292 AFIX 23 H40Q 2 0.705032 0.143954 0.373710 11.00000 -1.20000 H40R 2 0.635181 0.170860 0.339993 11.00000 -1.20000 AFIX 0 C409 1 0.564022 0.127865 0.361541 11.00000 0.07260 0.05709 = 0.13066 0.01327 0.03554 -0.00429 AFIX 23 H40S 2 0.576614 0.102705 0.364853 11.00000 -1.20000 H40T 2 0.506890 0.131488 0.334762 11.00000 -1.20000 AFIX 0 C410 1 0.544609 0.142868 0.415297 11.00000 0.08945 0.06197 = 0.13991 -0.00162 0.06340 -0.00372 PART 1 AFIX 23 H41A 2 0.606926 0.141869 0.438765 10.50000 -1.20000 H41B 2 0.529567 0.167687 0.409226 10.50000 -1.20000 AFIX 23 PART 2 H490 2 0.547193 0.168460 0.415209 10.50000 -1.20000 H491 2 0.591656 0.133942 0.444566 10.50000 -1.20000 AFIX 0 part 1 sadi c410 c411 c410 c421 C411 1 0.468020 0.128723 0.447183 10.50000 0.10157 0.08987 = 0.16294 0.02145 0.08218 0.00986 AFIX 33 H41C 2 0.468345 0.142148 0.479886 10.50000 -1.50000 H41D 2 0.404131 0.130470 0.426219 10.50000 -1.50000 H41E 2 0.482167 0.104426 0.456017 10.50000 -1.50000 AFIX 0 part 2 C421 1 0.440445 0.129616 0.419846 10.50000 0.06120 0.09599 = 0.05709 0.01061 0.02962 -0.01043 AFIX 33 H41W 2 0.419953 0.137732 0.453214 10.50000 -1.50000 H41Y 2 0.395817 0.138492 0.390044 10.50000 -1.50000 H41Z 2 0.439899 0.104269 0.419150 10.50000 -1.50000 AFIX 0 part 0 C412 1 0.600834 0.134988 0.248502 11.00000 0.08138 0.05232 = 0.07864 0.00558 -0.02336 -0.00858 AFIX 23 H41F 2 0.546206 0.120411 0.256847 11.00000 -1.20000 H41G 2 0.578101 0.159275 0.246374 11.00000 -1.20000 AFIX 0 C413 1 0.627914 0.124321 0.194745 11.00000 0.12662 0.06000 = 0.07357 -0.00976 -0.02713 0.00465 PART 1 AFIX 23 H41H 2 0.688312 0.136682 0.189469 10.50000 -1.20000 H41I 2 0.643539 0.099331 0.196548 10.50000 -1.20000 AFIX 23 PART 2 H480 2 0.647172 0.099699 0.193738 10.50000 -1.20000 H481 2 0.679199 0.139169 0.183025 10.50000 -1.20000 AFIX 0 part 1 DFIX 1.55 c413 c414 c413 c424 C414 C415 C424 C425 C414 1 0.556590 0.130067 0.146026 10.50000 0.11424 0.09629 = 0.05232 -0.01965 -0.01238 0.04746 AFIX 23 H41J 2 0.581809 0.120261 0.114496 10.50000 -1.50000 H41K 2 0.545105 0.155119 0.140110 10.50000 -1.50000 AFIX 0 C415 1 0.462377 0.111914 0.155384 10.50000 0.09997 0.17411 = 0.08400 -0.02842 -0.02412 0.01940 AFIX 33 H41P 2 0.413906 0.115097 0.124342 10.50000 -1.50000 H41Q 2 0.474730 0.087161 0.161150 10.50000 -1.50000 H41R 2 0.438188 0.121865 0.186650 10.50000 -1.50000 AFIX 0 part 2 C424 1 0.521306 0.131634 0.161245 10.50000 0.15042 0.09027 = 0.08284 -0.02981 -0.04217 0.04477 AFIX 23 H41M 2 0.469654 0.126414 0.183543 10.50000 -1.50000 H41N 2 0.515817 0.156275 0.150699 10.50000 -1.50000 AFIX 0 C425 1 0.509935 0.109169 0.113130 10.50000 0.18664 0.20948 = 0.15420 -0.12197 -0.10560 0.13474 AFIX 33 H41S 2 0.446397 0.113338 0.092801 10.50000 -1.50000 H41T 2 0.560985 0.114598 0.091129 10.50000 -1.50000 H41U 2 0.514960 0.084826 0.123875 10.50000 -1.50000 AFIX 0 part 0 MOLE 4 sadi n500 c500 n500 c504 n500 c508 n500 c512 DFIX 1.55 C500 C501 C501 C502 C502 C503 DFIX 1.55 C504 C505 C505 C506 C506 C507 DFIX 1.55 C508 C509 C509 C510 C510 C511 DFIX 1.55 C512 C513 C513 C514 C514 C515 N500 4 0.373532 0.617097 0.258016 11.00000 0.07545 0.05335 = 0.09238 -0.00781 -0.00337 0.00931 part 0 C500 1 0.332023 0.653348 0.254636 11.00000 0.07636 0.06573 = 0.07308 0.00164 0.01707 0.01231 PART 1 AFIX 23 H500 2 0.380866 0.669264 0.242883 41.00000 -1.20000 H501 2 0.319795 0.660694 0.290491 41.00000 -1.20000 AFIX 23 PART 2 H502 2 0.300025 0.656974 0.286850 -41.00000 -1.20000 H503 2 0.387597 0.669517 0.257031 -41.00000 -1.20000 AFIX 0 PART 1 C501 1 0.235174 0.656935 0.215781 41.00000 0.06480 0.05268 = 0.04481 0.00927 0.02538 0.00188 AFIX 23 H50A 2 0.244928 0.649451 0.179603 41.00000 -1.20000 H50B 2 0.183305 0.642656 0.228118 41.00000 -1.20000 AFIX 0 C502 1 0.207902 0.696344 0.216272 41.00000 0.08131 0.05377 = 0.05259 0.00933 0.02420 0.01003 AFIX 23 H50C 2 0.256260 0.710406 0.200339 41.00000 -1.20000 H50D 2 0.205049 0.704440 0.252969 41.00000 -1.20000 AFIX 0 C503 1 0.104069 0.699295 0.182032 41.00000 0.08309 0.07144 = 0.07568 0.00090 -0.00907 0.01724 AFIX 33 H50E 2 0.082893 0.723492 0.180842 41.00000 -1.50000 H50F 2 0.108216 0.691069 0.145943 41.00000 -1.50000 H50G 2 0.057296 0.685137 0.198273 41.00000 -1.50000 AFIX 0 PART 0 C504 1 0.395472 0.602494 0.206625 11.00000 0.10931 0.08143 = 0.10136 -0.01019 0.01294 0.00433 AFIX 23 H50H 2 0.416218 0.578101 0.211767 11.00000 -1.20000 H50I 2 0.336171 0.602948 0.180692 11.00000 -1.20000 AFIX 0 C505 1 0.472405 0.622406 0.185720 11.00000 0.12434 0.09058 = 0.11194 0.00272 0.01941 -0.00353 PART 1 AFIX 23 H504 2 0.533859 0.619549 0.209513 41.00000 -1.20000 H505 2 0.455254 0.647272 0.184845 41.00000 -1.20000 AFIX 23 PART 2 H506 2 0.514947 0.626591 0.219306 -41.00000 -1.20000 H507 2 0.437577 0.644583 0.178677 -41.00000 -1.20000 AFIX 0 PART 1 C506 1 0.486683 0.610309 0.129478 41.00000 0.09286 0.09861 = 0.07897 0.01154 0.00992 0.01817 AFIX 23 H50J 2 0.425925 0.613707 0.105298 41.00000 -1.20000 H50K 2 0.502817 0.585358 0.130029 41.00000 -1.20000 AFIX 0 C507 1 0.570392 0.631473 0.109080 41.00000 0.08568 0.12630 = 0.09413 0.00541 0.03492 0.02998 AFIX 33 H50L 2 0.579283 0.623722 0.073323 41.00000 -1.50000 H50M 2 0.553820 0.656123 0.108228 41.00000 -1.50000 H50N 2 0.630538 0.627839 0.132903 41.00000 -1.50000 AFIX 0 PART 0 C508 1 0.460310 0.615742 0.299788 11.00000 0.08227 0.06882 = 0.08731 -0.00162 -0.00315 0.00743 PART 1 AFIX 23 H554 2 0.509798 0.631648 0.288681 41.00000 -1.20000 H555 2 0.487505 0.592083 0.299589 41.00000 -1.20000 AFIX 23 PART 2 H556 2 0.499746 0.595681 0.291184 -41.00000 -1.20000 H557 2 0.435704 0.610263 0.333709 -41.00000 -1.20000 AFIX 0 PART 1 C509 1 0.447293 0.624664 0.357626 41.00000 0.11168 0.05641 = 0.08453 0.00667 0.00314 -0.01057 AFIX 23 H50O 2 0.422661 0.648627 0.359090 41.00000 -1.20000 H50P 2 0.398265 0.608979 0.369747 41.00000 -1.20000 AFIX 0 C510 1 0.542091 0.621426 0.395277 41.00000 0.13375 0.07248 = 0.09670 0.00845 -0.01928 -0.00601 AFIX 23 H51A 2 0.558968 0.596669 0.400337 41.00000 -1.20000 H51B 2 0.595044 0.632858 0.379198 41.00000 -1.20000 AFIX 0 C511 1 0.533607 0.637127 0.446491 41.00000 0.21184 0.14723 = 0.11401 -0.02234 -0.00367 -0.01851 AFIX 33 H51C 2 0.595110 0.634646 0.469571 41.00000 -1.50000 H51D 2 0.518022 0.661733 0.441635 41.00000 -1.50000 H51E 2 0.481975 0.625574 0.462756 41.00000 -1.50000 AFIX 0 PART 0 C512 1 0.288794 0.595307 0.273756 11.00000 0.10685 0.10120 = 0.13335 0.01267 -0.00002 -0.02164 AFIX 23 H51F 2 0.255803 0.609728 0.298231 11.00000 -1.20000 H51G 2 0.242404 0.592392 0.241240 11.00000 -1.20000 AFIX 0 C513 1 0.301524 0.561871 0.297601 11.00000 0.08165 0.09292 = 0.08516 -0.00399 0.01717 -0.01593 PART 1 AFIX 23 H508 2 0.336467 0.564396 0.333756 41.00000 -1.20000 H509 2 0.342181 0.547597 0.276757 41.00000 -1.20000 AFIX 23 PART 2 H510 2 0.296793 0.564672 0.335880 -41.00000 -1.20000 H511 2 0.368610 0.554366 0.294427 -41.00000 -1.20000 AFIX 0 PART 1 C514 1 0.204965 0.542972 0.300967 41.00000 0.06694 0.05269 = 0.10613 0.00065 0.00786 -0.00004 AFIX 23 H51H 2 0.166104 0.557042 0.323078 41.00000 -1.20000 H51I 2 0.168854 0.541953 0.264912 41.00000 -1.20000 AFIX 0 C515 1 0.212325 0.505953 0.323679 41.00000 0.06892 0.05117 = 0.06974 0.00299 0.00547 -0.00791 AFIX 33 H51J 2 0.147096 0.496436 0.324011 41.00000 -1.50000 H51K 2 0.248659 0.491378 0.301555 41.00000 -1.50000 H51L 2 0.245900 0.506515 0.359905 41.00000 -1.50000 AFIX 0 PART 2 DFIX 1.55 C500 C601 C601 C602 C602 C603 DFIX 1.55 C505 C606 C606 C607 DFIX 1.55 C513 C614 C614 C615 DFIX 1.55 C508 C609 C609 C610 C610 C611 C601 1 0.263672 0.664375 0.209677 -41.00000 0.05513 0.07439 = 0.08802 0.04299 0.04103 0.00288 AFIX 23 H60A 2 0.232841 0.643646 0.192003 -41.00000 -1.20000 H60B 2 0.299733 0.676360 0.183845 -41.00000 -1.20000 AFIX 0 C602 1 0.185778 0.688076 0.224587 -41.00000 0.08324 0.08532 = 0.13887 0.05660 0.05065 0.02604 AFIX 23 H60C 2 0.210908 0.701183 0.256829 -41.00000 -1.20000 H60D 2 0.129977 0.674091 0.232892 -41.00000 -1.20000 AFIX 0 C603 1 0.152148 0.713140 0.180644 -41.00000 0.16621 0.15303 = 0.18902 0.11905 0.07411 0.07604 AFIX 33 H60E 2 0.101535 0.728121 0.191755 -41.00000 -1.50000 H60F 2 0.206977 0.727328 0.172781 -41.00000 -1.50000 H60G 2 0.126089 0.700250 0.148857 -41.00000 -1.50000 AFIX 0 C606 1 0.546971 0.626233 0.147274 -41.00000 0.14276 0.11623 = 0.12342 -0.01392 0.03815 -0.03012 AFIX 23 H60H 2 0.601266 0.611174 0.162081 -41.00000 -1.20000 H60I 2 0.571072 0.650223 0.152729 -41.00000 -1.20000 AFIX 0 C607 1 0.540040 0.620697 0.086794 -41.00000 0.17766 0.10035 = 0.13302 -0.01343 0.04029 0.01591 AFIX 33 H60J 2 0.603014 0.625594 0.074909 -41.00000 -1.50000 H60K 2 0.521675 0.596677 0.078292 -41.00000 -1.50000 H60L 2 0.491032 0.636306 0.068801 -41.00000 -1.50000 AFIX 0 C609 1 0.532110 0.647249 0.310916 -41.00000 0.13492 0.07949 = 0.20719 0.02710 -0.05689 -0.02595 AFIX 23 H60M 2 0.547402 0.656609 0.276694 -41.00000 -1.20000 H60N 2 0.499532 0.665752 0.328985 -41.00000 -1.20000 AFIX 0 C610 1 0.628313 0.637366 0.345628 -41.00000 0.13684 0.11846 = 0.19152 0.01106 -0.04651 0.00088 AFIX 23 H61A 2 0.647121 0.613003 0.340600 -41.00000 -1.20000 H61B 2 0.682462 0.652972 0.339870 -41.00000 -1.20000 AFIX 0 C611 1 0.591837 0.643374 0.398944 -41.00000 0.13199 0.15852 = 0.19079 0.01274 -0.05650 0.04116 AFIX 33 H61C 2 0.643921 0.638357 0.427548 -41.00000 -1.50000 H61D 2 0.571499 0.667529 0.401425 -41.00000 -1.50000 H61E 2 0.536634 0.628099 0.402145 -41.00000 -1.50000 AFIX 0 C614 1 0.236374 0.533258 0.278142 -41.00000 0.08459 0.11138 = 0.05053 -0.02054 0.03484 -0.02943 AFIX 23 H61F 2 0.272986 0.514035 0.264304 -41.00000 -1.20000 H61G 2 0.185807 0.541253 0.249906 -41.00000 -1.20000 AFIX 0 C615 1 0.192195 0.522238 0.327258 -41.00000 0.07464 0.11228 = 0.04925 -0.01948 0.01838 -0.02394 AFIX 33 H61H 2 0.147106 0.503040 0.318288 -41.00000 -1.50000 H61I 2 0.243756 0.514779 0.354716 -41.00000 -1.50000 H61J 2 0.157245 0.541789 0.340429 -41.00000 -1.50000 part 0 AFIX 0 HKLF 4 REM alex1506b in Pc REM R1 = 0.0890 for 40722 Fo > 4sig(Fo) and 0.0985 for all 48036 data REM 4384 parameters refined using 16471 restraints END WGHT 0.1610 3.6779 REM Highest difference peak 0.838, deepest hole -0.490, 1-sigma level 0.087 Q1 1 -0.0180 0.2959 0.2829 11.00000 0.05 0.84 Q2 1 0.0681 0.4556 0.2801 11.00000 0.05 0.74 Q3 1 -0.0995 0.4263 0.3352 11.00000 0.05 0.72 Q4 1 0.3602 0.5792 0.2574 11.00000 0.05 0.72 Q5 1 -0.0819 0.3489 0.3723 11.00000 0.05 0.61 Q6 1 0.6510 0.3800 0.4441 11.00000 0.05 0.59 Q7 1 0.3942 0.2549 0.1909 11.00000 0.05 0.59 Q8 1 -0.3829 0.4914 0.3032 11.00000 0.05 0.58 Q9 1 0.4194 0.4008 0.4917 11.00000 0.05 0.58 Q10 1 0.1394 0.4062 0.1957 11.00000 0.05 0.57 ; _shelx_res_checksum 2626 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 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 O1 O -0.0097(4) 0.45660(13) 0.2860(2) 0.0505(11) Uani 1 1 d . . . . . O2 O 0.0675(4) 0.41729(13) 0.18190(19) 0.0477(11) Uani 1 1 d . . . . . O3 O 0.1945(4) 0.34877(15) 0.2249(2) 0.0517(11) Uani 1 1 d . . . . . O4 O 0.2024(4) 0.42567(15) 0.2945(2) 0.0522(11) Uani 1 1 d . . . . . O5 O 0.0748(4) 0.41159(15) 0.3926(2) 0.0519(12) Uani 1 1 d . . . . . O6 O -0.1511(4) 0.40379(14) 0.3387(2) 0.0514(11) Uani 1 1 d . . . . . O7 O -0.1583(4) 0.40685(15) 0.2099(2) 0.0493(11) Uani 1 1 d . . . . . O8 O -0.0328(4) 0.34104(13) 0.17149(18) 0.0469(11) Uani 1 1 d . . . . . O9 O 0.0521(5) 0.29594(14) 0.2775(2) 0.0533(12) Uani 1 1 d . . . . . O10 O -0.0242(4) 0.33527(14) 0.3814(2) 0.0504(11) Uani 1 1 d . . . . . O11 O -0.1594(4) 0.32720(14) 0.2692(2) 0.0541(12) Uani 1 1 d . . . . . O12 O 0.2006(4) 0.34585(15) 0.3540(2) 0.0500(11) Uani 1 1 d . . . . . B1 B -0.0752(6) 0.3931(2) 0.2409(3) 0.0426(15) Uani 1 1 d . . . . . B2 B -0.0757(6) 0.3914(2) 0.3104(3) 0.0449(16) Uani 1 1 d . . . . . B3 B 0.0497(6) 0.3975(2) 0.3416(3) 0.0428(15) Uani 1 1 d . . . . . B4 B 0.1262(6) 0.4014(2) 0.2883(3) 0.0459(16) Uani 1 1 d . . . . . B5 B 0.0467(6) 0.39757(19) 0.2255(3) 0.0429(15) Uani 1 1 d . . . . . B6 B -0.0073(6) 0.3551(2) 0.2226(3) 0.0412(14) Uani 1 1 d . . . . . B7 B -0.0824(6) 0.3509(2) 0.2746(3) 0.0466(16) Uani 1 1 d . . . . . B8 B -0.0049(6) 0.3552(2) 0.3374(3) 0.0421(14) Uani 1 1 d . . . . . B9 B 0.1174(6) 0.3609(2) 0.2527(3) 0.0429(15) Uani 1 1 d . . . . . B10 B 0.0073(7) 0.4202(2) 0.2812(3) 0.0459(16) Uani 1 1 d . . . . . B11 B 0.0370(6) 0.3326(2) 0.2818(3) 0.0428(15) Uani 1 1 d . . . . . B12 B 0.1187(6) 0.3596(2) 0.3232(3) 0.0444(15) Uani 1 1 d . . . . . C8 C -0.1255(9) 0.5968(2) 0.1839(4) 0.083(3) Uani 1 1 d D U . . . F1 F -0.0594(8) 0.62148(17) 0.1946(3) 0.119(3) Uani 1 1 d D U . . . F2 F -0.2113(8) 0.6125(2) 0.1839(4) 0.131(4) Uani 1 1 d D U . . . F3 F -0.1198(7) 0.58554(17) 0.1362(3) 0.093(2) Uani 1 1 d D U . . . C9 C -0.1611(9) 0.5551(3) 0.3660(4) 0.079(3) Uani 1 1 d D U . . . F4 F -0.1937(9) 0.5869(2) 0.3731(3) 0.094(3) Uani 0.781(9) 1 d D U P A 1 F5 F -0.0853(7) 0.5537(3) 0.4047(3) 0.108(2) Uani 1 1 d D U . B 1 F6 F -0.2240(12) 0.5323(3) 0.3771(6) 0.115(4) Uani 0.781(9) 1 d D U P A 1 F4A F -0.269(3) 0.5534(12) 0.3526(16) 0.105(10) Uani 0.219(9) 1 d D U P A 2 F6A F -0.160(4) 0.5217(11) 0.3943(14) 0.105(10) Uani 0.219(9) 1 d D U P A 2 C17 C 0.3077(7) 0.5067(3) 0.1381(4) 0.074(2) Uani 1 1 d D U . . . F7 F 0.3576(5) 0.49756(19) 0.1852(3) 0.0850(17) Uani 1 1 d D U . . . F8 F 0.2408(6) 0.52896(16) 0.1514(3) 0.093(2) Uani 1 1 d D U . . . F9 F 0.3706(7) 0.5226(2) 0.1114(4) 0.111(3) Uani 1 1 d D U . . . C18 C 0.2351(9) 0.4358(4) -0.0269(4) 0.100(4) Uani 1 1 d D U . . . F10 F 0.3063(7) 0.4513(4) -0.0462(3) 0.092(3) Uani 0.781(9) 1 d D U P A 1 F11 F 0.1521(10) 0.4427(5) -0.0560(5) 0.137(6) Uani 0.781(9) 1 d D U P A 1 F12 F 0.2534(15) 0.4017(4) -0.0369(5) 0.145(5) Uani 0.781(9) 1 d D U P A 1 F10A F 0.163(3) 0.4252(12) -0.0549(17) 0.092(3) Uani 0.219(9) 1 d D U P A 2 F11A F 0.307(3) 0.4188(13) -0.0307(12) 0.111(8) Uani 0.219(9) 1 d D U P A 2 F12A F 0.252(4) 0.4711(11) -0.0487(14) 0.124(10) Uani 0.219(9) 1 d D U P A 2 C26 C 0.3287(6) 0.3184(2) 0.0593(3) 0.0563(17) Uani 1 1 d D U . . . F13 F 0.2343(4) 0.32250(16) 0.0448(2) 0.0638(12) Uani 1 1 d D U . . . F14 F 0.3681(4) 0.35006(17) 0.0523(2) 0.0719(14) Uani 1 1 d D U . . . F15 F 0.3637(5) 0.29714(19) 0.0253(2) 0.0787(16) Uani 1 1 d D U . . . C27 C 0.5368(6) 0.2522(2) 0.2013(3) 0.0591(17) Uani 1 1 d D U . . . F16 F 0.5891(4) 0.26373(16) 0.2456(2) 0.0718(14) Uani 1 1 d D U . . . F17 F 0.5065(5) 0.22059(15) 0.2121(4) 0.0876(19) Uani 1 1 d D U . . . F18 F 0.5980(4) 0.24949(18) 0.1658(2) 0.0722(14) Uani 1 1 d D U . . . C35 C 0.5602(7) 0.3475(3) 0.3925(4) 0.072(2) Uani 1 1 d D U . . . F19 F 0.5411(7) 0.3237(2) 0.3552(4) 0.112(3) Uani 1 1 d D U . . . F20 F 0.6454(5) 0.36085(18) 0.3865(4) 0.091(2) Uani 1 1 d D U . . . F21 F 0.5714(7) 0.3298(3) 0.4378(4) 0.111(3) Uani 1 1 d D U . . . C36 C 0.3712(7) 0.4328(3) 0.4849(4) 0.072(2) Uani 1 1 d D U . . . F22 F 0.3125(7) 0.4603(2) 0.4757(3) 0.102(2) Uani 1 1 d D U . . . F23 F 0.3260(5) 0.4114(2) 0.5138(3) 0.0882(19) Uani 1 1 d D U . . . F24 F 0.4497(5) 0.4441(2) 0.5142(3) 0.091(2) Uani 1 1 d D U . . . C44 C -0.0544(7) 0.5141(2) 0.5536(3) 0.0622(19) Uani 1 1 d D U . . . F25 F -0.0329(6) 0.54334(16) 0.5303(3) 0.0816(17) Uani 1 1 d D U . . . F26 F -0.0325(7) 0.5200(2) 0.6058(2) 0.091(2) Uani 1 1 d D U . . . F27 F -0.1495(5) 0.5109(2) 0.5443(4) 0.107(3) Uani 1 1 d D U . . . C45 C 0.1136(7) 0.4011(3) 0.5892(3) 0.0642(19) Uani 1 1 d D U . . . F28 F 0.0603(6) 0.37234(17) 0.5816(3) 0.0904(19) Uani 1 1 d D U . . . F29 F 0.2034(6) 0.3927(3) 0.5859(3) 0.106(3) Uani 1 1 d D U . . . F30 F 0.1116(5) 0.40932(18) 0.6402(2) 0.0784(16) Uani 1 1 d D U . . . C53 C -0.2829(6) 0.4357(2) 0.5039(3) 0.0603(19) Uani 1 1 d D U . . . F31 F -0.3163(6) 0.40344(19) 0.5115(3) 0.0843(17) Uani 1 1 d D U . . . F32 F -0.1883(4) 0.43442(18) 0.5190(2) 0.0693(13) Uani 1 1 d D U . . . F33 F -0.3229(5) 0.4551(2) 0.5384(3) 0.089(2) Uani 1 1 d D U . . . C54 C -0.4952(6) 0.4987(2) 0.3615(4) 0.0627(19) Uani 1 1 d D U . . . F34 F -0.4662(5) 0.53062(15) 0.3508(4) 0.089(2) Uani 1 1 d D U . . . F35 F -0.5577(5) 0.5019(2) 0.3975(3) 0.0832(17) Uani 1 1 d D U . . . F36 F -0.5470(4) 0.48746(17) 0.3167(2) 0.0739(14) Uani 1 1 d D U . . . C62 C -0.4353(7) 0.4511(3) 0.0201(4) 0.075(2) Uani 1 1 d D U . . . F37 F -0.3813(6) 0.4514(2) -0.0203(3) 0.093(2) Uani 1 1 d D U . . . F38 F -0.4802(6) 0.4204(2) 0.0163(3) 0.101(3) Uani 1 1 d D U . . . F39 F -0.5014(5) 0.4757(2) 0.0089(3) 0.0862(18) Uani 1 1 d D U . . . C63 C -0.3569(8) 0.5162(2) 0.1896(5) 0.077(2) Uani 1 1 d D U . . . F40 F -0.3294(8) 0.54638(19) 0.1696(4) 0.107(2) Uani 1 1 d D U . . . F41 F -0.4480(6) 0.5176(3) 0.1971(5) 0.129(4) Uani 1 1 d D U . . . F42 F -0.3066(5) 0.51444(16) 0.2367(3) 0.0755(14) Uani 1 1 d D U . . . C71 C -0.0834(7) 0.3564(2) -0.0242(3) 0.0618(19) Uani 1 1 d D U . . . F43 F -0.1106(6) 0.34629(17) -0.0736(2) 0.0787(16) Uani 1 1 d D U . . . F44 F -0.1583(6) 0.3716(2) -0.0063(3) 0.093(2) Uani 1 1 d D U . . . F45 F -0.0195(6) 0.38171(16) -0.0260(3) 0.0796(16) Uani 1 1 d D U . . . C72 C 0.0959(7) 0.2444(2) 0.0007(3) 0.066(2) Uani 1 1 d D U . . . F46 F 0.0611(7) 0.23682(18) -0.0477(3) 0.094(2) Uani 1 1 d D U . . . F47 F 0.0879(6) 0.21490(15) 0.0282(3) 0.0810(17) Uani 1 1 d D U . . . F48 F 0.1892(6) 0.2499(2) 0.0034(4) 0.105(3) Uani 1 1 d D U . . . C80 C 0.2117(9) 0.1969(2) 0.2017(4) 0.079(3) Uani 1 1 d D U . . . F49 F 0.2683(10) 0.2212(3) 0.1893(4) 0.140(4) Uani 1 1 d D U . . . F50 F 0.1377(9) 0.1992(3) 0.1607(3) 0.127(3) Uani 1 1 d D U . . . F51 F 0.2459(8) 0.16602(19) 0.1956(4) 0.105(3) Uani 1 1 d D U . . . C81 C 0.1359(9) 0.1527(2) 0.3773(4) 0.084(3) Uani 1 1 d D U . . . F52 F 0.1427(10) 0.1629(2) 0.4253(3) 0.124(4) Uani 1 1 d D U . . . F53 F 0.0515(9) 0.1359(3) 0.3661(4) 0.134(3) Uani 1 1 d D U . . . F54 F 0.2023(9) 0.1292(2) 0.3723(4) 0.124(3) Uani 1 1 d D U . . . C89 C -0.2542(6) 0.2392(2) 0.4051(3) 0.0604(18) Uani 1 1 d D U . . . F55 F -0.3178(4) 0.24887(18) 0.3640(2) 0.0758(14) Uani 1 1 d D U . . . F56 F -0.1822(4) 0.22314(15) 0.3828(2) 0.0690(12) Uani 1 1 d D U . . . F57 F -0.2951(6) 0.21473(18) 0.4318(2) 0.0850(18) Uani 1 1 d D U . . . C90 C -0.2006(9) 0.2988(3) 0.5818(4) 0.082(3) Uani 1 1 d D U . . . F58 F -0.1921(12) 0.3297(2) 0.6023(4) 0.101(4) Uani 0.781(9) 1 d D U P A 1 F59 F -0.2858(9) 0.2870(3) 0.5912(4) 0.105(3) Uani 0.781(9) 1 d D U P A 1 F60 F -0.1362(12) 0.2792(4) 0.6106(4) 0.119(4) Uani 0.781(9) 1 d D U P A 1 F58A F -0.221(4) 0.2702(8) 0.5994(10) 0.094(8) Uani 0.219(9) 1 d D U P A 2 F59A F -0.114(3) 0.3080(12) 0.6089(9) 0.102(8) Uani 0.219(9) 1 d D U P A 2 F60A F -0.262(3) 0.3225(11) 0.5921(15) 0.105(8) Uani 0.219(9) 1 d D U P A 2 C98 C -0.3330(7) 0.3211(2) 0.0800(4) 0.0634(19) Uani 1 1 d D U . . . F61 F -0.2773(8) 0.2922(2) 0.0886(3) 0.082(2) Uani 0.781(9) 1 d D U P A 1 F62 F -0.2871(6) 0.3420(2) 0.0500(3) 0.092(2) Uani 1 1 d D U . C 1 F63 F -0.4132(9) 0.3120(4) 0.0489(7) 0.075(4) Uani 0.781(9) 1 d D U P A 1 F61A F -0.412(3) 0.2999(14) 0.055(2) 0.075(12) Uani 0.219(9) 1 d D U P A 2 F63A F -0.262(3) 0.3059(12) 0.065(2) 0.106(11) Uani 0.219(9) 1 d D U P A 2 C99 C -0.5236(7) 0.4040(2) 0.1746(4) 0.0614(18) Uani 1 1 d D U . . . F64 F -0.6052(5) 0.39002(16) 0.1869(3) 0.0816(17) Uani 1 1 d D U . . . F65 F -0.5027(6) 0.42913(17) 0.2094(3) 0.094(2) Uani 1 1 d D U . . . F66 F -0.5452(6) 0.4193(2) 0.1284(3) 0.090(2) Uani 1 1 d D U . . . C107 C 0.4052(8) 0.2404(3) 0.3955(5) 0.087(3) Uani 1 1 d D U . . . F67 F 0.4968(8) 0.2319(3) 0.4131(7) 0.136(5) Uani 0.781(9) 1 d D U P A 1 F68 F 0.3600(8) 0.2109(3) 0.3976(5) 0.101(3) Uani 0.781(9) 1 d D U P A 1 F69 F 0.4021(16) 0.2492(4) 0.3456(6) 0.142(6) Uani 0.781(9) 1 d D U P A 1 F67A F 0.337(3) 0.2365(10) 0.3358(16) 0.095(8) Uani 0.219(9) 1 d D U P A 2 F68A F 0.464(3) 0.2595(9) 0.3604(17) 0.093(8) Uani 0.219(9) 1 d D U P A 2 F69A F 0.443(3) 0.2080(9) 0.382(2) 0.127(11) Uani 0.219(9) 1 d D U P A 2 C108 C 0.3826(11) 0.2913(3) 0.5703(5) 0.104(4) Uani 1 1 d D U . . . F70 F 0.3550(12) 0.3180(4) 0.5974(7) 0.110(5) Uani 0.781(9) 1 d D U P A 1 F71 F 0.3519(13) 0.2620(3) 0.5898(5) 0.119(5) Uani 0.781(9) 1 d D U P A 1 F72 F 0.4805(10) 0.2892(4) 0.5843(6) 0.130(5) Uani 0.781(9) 1 d D U P A 1 F70A F 0.439(2) 0.2808(6) 0.5989(12) 0.076(6) Uani 0.219(9) 1 d D U P A 2 F71A F 0.292(3) 0.2650(8) 0.5902(12) 0.082(7) Uani 0.219(9) 1 d D U P A 2 F72A F 0.322(4) 0.3179(9) 0.592(2) 0.090(9) Uani 0.219(9) 1 d D U P A 2 C1 C -0.0073(6) 0.47819(19) 0.2414(3) 0.0496(15) Uani 1 1 d . . . . . H1A H -0.0435 0.4674 0.2096 0.060 Uiso 1 1 calc R U . . . H1B H 0.0604 0.4821 0.2346 0.060 Uiso 1 1 calc R U . . . C2 C -0.0543(6) 0.51224(18) 0.2540(3) 0.0505(16) Uani 1 1 d . . . . . C3 C -0.0837(6) 0.5186(2) 0.3030(3) 0.0540(16) Uani 1 1 d . . . . . H3 H -0.0722 0.5018 0.3302 0.065 Uiso 1 1 calc R U . . . C4 C -0.1303(7) 0.5496(2) 0.3132(4) 0.0603(19) Uani 1 1 d . . . . . C5 C -0.1453(7) 0.5748(2) 0.2734(4) 0.0573(18) Uani 1 1 d . . . . . H5 H -0.1775 0.5958 0.2797 0.069 Uiso 1 1 calc R U . . . C6 C -0.1134(8) 0.5691(2) 0.2253(4) 0.066(2) Uani 1 1 d D . . . . C7 C -0.0673(7) 0.5379(2) 0.2153(3) 0.0570(18) Uani 1 1 d . . . . . H7 H -0.0450 0.5342 0.1819 0.068 Uiso 1 1 calc R U . . . C10 C 0.1018(7) 0.40132(19) 0.1369(3) 0.0543(18) Uani 1 1 d . . . . . H10A H 0.0458 0.3937 0.1117 0.065 Uiso 1 1 calc R U . . . H10B H 0.1406 0.3806 0.1486 0.065 Uiso 1 1 calc R U . . . C11 C 0.1624(6) 0.4258(2) 0.1098(3) 0.0478(15) Uani 1 1 d . . . . . C12 C 0.1733(7) 0.4201(3) 0.0563(3) 0.0576(18) Uani 1 1 d . . . . . H12 H 0.1429 0.4008 0.0381 0.069 Uiso 1 1 calc R U . . . C13 C 0.2279(7) 0.4425(3) 0.0306(3) 0.061(2) Uani 1 1 d . . . . . C14 C 0.2712(8) 0.4709(3) 0.0565(4) 0.067(2) Uani 1 1 d . . . . . H14 H 0.3071 0.4867 0.0380 0.080 Uiso 1 1 calc R U . . . C15 C 0.2625(7) 0.4764(2) 0.1085(4) 0.0597(19) Uani 1 1 d . . . . . C16 C 0.2056(6) 0.4541(2) 0.1360(3) 0.0509(16) Uani 1 1 d . . . . . H16 H 0.1973 0.4585 0.1719 0.061 Uiso 1 1 calc R U . . . C19 C 0.2610(6) 0.32386(19) 0.2478(3) 0.0459(14) Uani 1 1 d . . . . . H19A H 0.2257 0.3045 0.2622 0.055 Uiso 1 1 calc R U . . . H19B H 0.3043 0.3344 0.2773 0.055 Uiso 1 1 calc R U . . . C20 C 0.3203(6) 0.31040(19) 0.2064(3) 0.0478(15) Uani 1 1 d . . . . . C21 C 0.2964(5) 0.31925(19) 0.1538(3) 0.0462(14) Uani 1 1 d . . . . . H21 H 0.2426 0.3339 0.1432 0.055 Uiso 1 1 calc R U . . . C22 C 0.3532(6) 0.3062(2) 0.1159(3) 0.0524(16) Uani 1 1 d . . . . . C23 C 0.4313(6) 0.2850(2) 0.1305(3) 0.0495(15) Uani 1 1 d . . . . . H23 H 0.4695 0.2767 0.1047 0.059 Uiso 1 1 calc R U . . . C24 C 0.4538(6) 0.27580(19) 0.1844(3) 0.0502(15) Uani 1 1 d . . . . . C25 C 0.3983(6) 0.28904(18) 0.2220(3) 0.0473(14) Uani 1 1 d . . . . . H25 H 0.4143 0.2833 0.2584 0.057 Uiso 1 1 calc R U . . . C28 C 0.2996(7) 0.4157(2) 0.2879(3) 0.0564(18) Uani 1 1 d . . . . . H28A H 0.3314 0.4349 0.2709 0.068 Uiso 1 1 calc R U . . . H28B H 0.2977 0.3954 0.2642 0.068 Uiso 1 1 calc R U . . . C29 C 0.3577(6) 0.4071(2) 0.3394(4) 0.0585(18) Uani 1 1 d . . . . . C30 C 0.4308(6) 0.3824(2) 0.3430(4) 0.0580(18) Uani 1 1 d . . . . . H30 H 0.4451 0.3710 0.3118 0.070 Uiso 1 1 calc R U . . . C31 C 0.4826(7) 0.3741(2) 0.3909(4) 0.0609(19) Uani 1 1 d . . . . . C32 C 0.4669(7) 0.3905(3) 0.4376(4) 0.063(2) Uani 1 1 d . . . . . H32 H 0.5039 0.3850 0.4704 0.076 Uiso 1 1 calc R U . . . C33 C 0.3931(6) 0.4158(2) 0.4339(3) 0.0583(18) Uani 1 1 d . . . . . C34 C 0.3384(6) 0.4240(3) 0.3856(4) 0.0593(19) Uani 1 1 d . . . . . H34 H 0.2884 0.4409 0.3842 0.071 Uiso 1 1 calc R U . . . C37 C 0.0440(7) 0.4454(2) 0.4036(3) 0.0535(17) Uani 1 1 d . . . . . H37A H -0.0218 0.4494 0.3849 0.064 Uiso 1 1 calc R U . . . H37B H 0.0884 0.4625 0.3907 0.064 Uiso 1 1 calc R U . . . C38 C 0.0428(6) 0.4501(2) 0.4626(3) 0.0472(14) Uani 1 1 d . . . . . C39 C 0.0795(6) 0.4244(2) 0.4978(3) 0.0505(15) Uani 1 1 d . . . . . H39 H 0.1067 0.4039 0.4853 0.061 Uiso 1 1 calc R U . . . C40 C 0.0755(6) 0.4294(2) 0.5521(3) 0.0553(17) Uani 1 1 d . . . . . C41 C 0.0344(6) 0.4586(3) 0.5705(3) 0.0571(18) Uani 1 1 d . . . . . H41 H 0.0314 0.4615 0.6073 0.069 Uiso 1 1 calc R U . . . C42 C -0.0018(6) 0.4834(2) 0.5356(3) 0.0545(17) Uani 1 1 d . . . . . C43 C 0.0013(6) 0.4790(2) 0.4814(3) 0.0501(15) Uani 1 1 d . . . . . H43 H -0.0257 0.4962 0.4573 0.060 Uiso 1 1 calc R U . . . C46 C -0.2162(6) 0.42958(19) 0.3155(3) 0.0474(15) Uani 1 1 d . . . . . H46A H -0.2589 0.4197 0.2852 0.057 Uiso 1 1 calc R U . . . H46B H -0.1794 0.4490 0.3024 0.057 Uiso 1 1 calc R U . . . C47 C -0.2762(5) 0.44238(19) 0.3569(3) 0.0478(15) Uani 1 1 d . . . . . C48 C -0.2501(6) 0.4342(2) 0.4103(3) 0.0475(14) Uani 1 1 d . . . . . H48 H -0.1947 0.4204 0.4211 0.057 Uiso 1 1 calc R U . . . C49 C -0.3077(6) 0.4470(2) 0.4478(3) 0.0516(16) Uani 1 1 d . . . . . C50 C -0.3884(6) 0.4677(2) 0.4325(4) 0.0562(17) Uani 1 1 d . . . . . H50 H -0.4265 0.4765 0.4579 0.067 Uiso 1 1 calc R U . . . C51 C -0.4113(6) 0.4751(2) 0.3792(4) 0.0526(16) Uani 1 1 d . . . . . C52 C -0.3568(6) 0.4632(2) 0.3424(3) 0.0507(15) Uani 1 1 d . . . . . H52 H -0.3739 0.4691 0.3062 0.061 Uiso 1 1 calc R U . . . C55 C -0.1663(6) 0.40951(19) 0.1545(3) 0.0474(15) Uani 1 1 d . . . . . H55A H -0.1820 0.3867 0.1381 0.057 Uiso 1 1 calc R U . . . H55B H -0.1043 0.4176 0.1435 0.057 Uiso 1 1 calc R U . . . C56 C -0.2473(6) 0.4355(2) 0.1371(3) 0.0515(16) Uani 1 1 d . . . . . C57 C -0.2667(6) 0.4625(2) 0.1697(4) 0.0556(17) Uani 1 1 d . . . . . H57 H -0.2301 0.4648 0.2036 0.067 Uiso 1 1 calc R U . . . C58 C -0.3385(7) 0.4862(2) 0.1537(4) 0.0610(19) Uani 1 1 d . . . . . C59 C -0.3947(7) 0.4835(3) 0.1045(4) 0.066(2) Uani 1 1 d . . . . . H59 H -0.4447 0.4996 0.0936 0.079 Uiso 1 1 calc R U . . . C60 C -0.3751(7) 0.4567(3) 0.0728(4) 0.064(2) Uani 1 1 d . . . . . C61 C -0.3006(7) 0.4319(2) 0.0869(3) 0.060(2) Uani 1 1 d . . . . . H61 H -0.2878 0.4139 0.0634 0.072 Uiso 1 1 calc R U . . . C64 C 0.0002(7) 0.30747(18) 0.1582(3) 0.0493(16) Uani 1 1 d . . . . . H64A H -0.0425 0.2895 0.1705 0.059 Uiso 1 1 calc R U . . . H64B H 0.0668 0.3036 0.1759 0.059 Uiso 1 1 calc R U . . . C65 C -0.0011(6) 0.30497(18) 0.0995(3) 0.0447(14) Uani 1 1 d . . . . . C66 C -0.0448(6) 0.3300(2) 0.0657(3) 0.0490(15) Uani 1 1 d . . . . . H66 H -0.0761 0.3492 0.0797 0.059 Uiso 1 1 calc R U . . . C67 C -0.0431(7) 0.3272(2) 0.0109(3) 0.0558(18) Uani 1 1 d . . . . . C68 C -0.0017(7) 0.2995(2) -0.0098(3) 0.0553(18) Uani 1 1 d . . . . . H68 H -0.0028 0.2973 -0.0471 0.066 Uiso 1 1 calc R U . . . C69 C 0.0434(7) 0.2735(2) 0.0244(3) 0.0548(17) Uani 1 1 d . . . . . C70 C 0.0436(6) 0.27623(19) 0.0778(3) 0.0478(15) Uani 1 1 d . . . . . H70 H 0.0737 0.2588 0.1005 0.057 Uiso 1 1 calc R U . . . C73 C 0.0542(5) 0.27409(17) 0.3216(3) 0.0429(13) Uani 1 1 d . . . . . H73A H -0.0125 0.2706 0.3304 0.052 Uiso 1 1 calc R U . . . H73B H 0.0928 0.2850 0.3526 0.052 Uiso 1 1 calc R U . . . C74 C 0.0978(5) 0.23980(19) 0.3105(3) 0.0478(14) Uani 1 1 d . . . . . C75 C 0.1340(7) 0.23432(19) 0.2634(3) 0.0530(16) Uani 1 1 d . . . . . H75 H 0.1294 0.2519 0.2371 0.064 Uiso 1 1 calc R U . . . C76 C 0.1781(8) 0.2025(2) 0.2546(4) 0.0591(19) Uani 1 1 d . . . . . C77 C 0.1806(7) 0.1763(2) 0.2919(4) 0.0563(17) Uani 1 1 d . . . . . H77 H 0.2090 0.1546 0.2855 0.068 Uiso 1 1 calc R U . . . C78 C 0.1420(7) 0.1819(2) 0.3383(3) 0.0577(18) Uani 1 1 d . . . . . C79 C 0.0999(6) 0.2135(2) 0.3477(3) 0.0520(16) Uani 1 1 d . . . . . H79 H 0.0726 0.2171 0.3797 0.062 Uiso 1 1 calc R U . . . C82 C -0.0682(7) 0.3499(2) 0.4237(3) 0.0570(19) Uani 1 1 d . . . . . H82A H -0.1106 0.3694 0.4105 0.068 Uiso 1 1 calc R U . . . H82B H -0.0177 0.3588 0.4513 0.068 Uiso 1 1 calc R U . . . C83 C -0.1269(6) 0.32222(19) 0.4468(3) 0.0462(14) Uani 1 1 d . . . . . C84 C -0.1667(6) 0.2950(2) 0.4172(3) 0.0490(15) Uani 1 1 d . . . . . H84 H -0.1607 0.2940 0.3805 0.059 Uiso 1 1 calc R U . . . C85 C -0.2159(6) 0.2685(2) 0.4400(3) 0.0513(16) Uani 1 1 d . . . . . C86 C -0.2298(8) 0.2696(3) 0.4929(4) 0.066(2) Uani 1 1 d . . . . . H86 H -0.2648 0.2519 0.5081 0.079 Uiso 1 1 calc R U . . . C87 C -0.1909(8) 0.2975(2) 0.5231(3) 0.060(2) Uani 1 1 d . . . . . C88 C -0.1392(7) 0.3242(2) 0.5007(3) 0.0539(17) Uani 1 1 d . . . . . H88 H -0.1132 0.3431 0.5218 0.065 Uiso 1 1 calc R U . . . C91 C -0.2542(6) 0.3364(2) 0.2772(4) 0.0563(17) Uani 1 1 d . . . . . H91A H -0.2521 0.3564 0.3016 0.068 Uiso 1 1 calc R U . . . H91B H -0.2850 0.3168 0.2938 0.068 Uiso 1 1 calc R U . . . C92 C -0.3147(7) 0.3457(2) 0.2246(4) 0.0568(18) Uani 1 1 d . . . . . C93 C -0.3906(7) 0.3697(2) 0.2225(3) 0.0556(17) Uani 1 1 d . . . . . H93 H -0.4058 0.3804 0.2541 0.067 Uiso 1 1 calc R U . . . C94 C -0.4432(7) 0.3777(2) 0.1746(4) 0.0571(18) Uani 1 1 d . . . . . C95 C -0.4269(6) 0.3621(2) 0.1275(3) 0.0555(17) Uani 1 1 d . . . . . H95 H -0.4652 0.3679 0.0951 0.067 Uiso 1 1 calc R U . . . C96 C -0.3527(6) 0.3374(2) 0.1285(4) 0.0572(17) Uani 1 1 d . . . . . C97 C -0.2972(6) 0.3292(2) 0.1782(4) 0.0548(17) Uani 1 1 d . . . . . H97 H -0.2477 0.3121 0.1795 0.066 Uiso 1 1 calc R U . . . C100 C 0.2072(6) 0.3471(2) 0.4099(3) 0.0510(16) Uani 1 1 d . . . . . H10C H 0.1419 0.3442 0.4209 0.061 Uiso 1 1 calc R U . . . H10D H 0.2323 0.3700 0.4224 0.061 Uiso 1 1 calc R U . . . C101 C 0.2733(5) 0.3193(2) 0.4347(3) 0.0484(15) Uani 1 1 d . . . . . C102 C 0.2958(8) 0.3190(2) 0.4892(4) 0.065(2) Uani 1 1 d . . . . . H102 H 0.2711 0.3361 0.5106 0.078 Uiso 1 1 calc R U . . . C103 C 0.3570(9) 0.2923(3) 0.5119(5) 0.077(3) Uani 1 1 d . . . . . C104 C 0.3924(7) 0.2676(3) 0.4823(5) 0.080(3) Uani 1 1 d . . . . . H104 H 0.4333 0.2500 0.4988 0.095 Uiso 1 1 calc R U . . . C105 C 0.3688(7) 0.2680(3) 0.4276(5) 0.068(2) Uani 1 1 d . . . . . C106 C 0.3087(6) 0.2939(2) 0.4037(4) 0.0574(18) Uani 1 1 d . . . . . H106 H 0.2921 0.2942 0.3663 0.069 Uiso 1 1 calc R U . . . O200 O 0.0928(4) 0.91082(13) 0.39595(19) 0.0453(10) Uani 1 1 d . . . . . O201 O -0.1146(4) 0.92989(12) 0.32359(19) 0.0425(9) Uani 1 1 d . . . . . O202 O -0.1890(4) 0.85663(12) 0.2551(2) 0.0427(9) Uani 1 1 d . . . . . O203 O 0.1773(4) 0.82339(12) 0.2456(2) 0.0437(10) Uani 1 1 d . . . . . O204 O 0.1451(4) 0.90282(12) 0.19401(18) 0.0415(9) Uani 1 1 d . . . . . O205 O 0.0827(3) 0.95539(11) 0.28456(18) 0.0386(9) Uani 1 1 d . . . . . O206 O 0.2511(4) 0.89654(13) 0.3142(2) 0.0453(10) Uani 1 1 d . . . . . O207 O -0.0207(4) 0.79768(12) 0.28414(18) 0.0409(9) Uani 1 1 d . . . . . O208 O -0.0840(4) 0.85058(13) 0.37472(17) 0.0425(9) Uani 1 1 d . . . . . O209 O 0.1507(4) 0.83069(12) 0.37120(18) 0.0436(10) Uani 1 1 d . . . . . O300 O -0.0910(4) 0.92176(12) 0.19875(19) 0.0414(9) Uani 1 1 d . . . . . O301 O -0.0296(4) 0.84274(12) 0.17360(18) 0.0427(10) Uani 1 1 d . . . . . B200 B 0.0638(6) 0.89676(18) 0.3456(3) 0.0375(13) Uani 1 1 d . . . . . B201 B -0.0276(5) 0.86202(19) 0.3368(3) 0.0380(13) Uani 1 1 d . . . . . B202 B -0.0542(6) 0.90476(18) 0.3050(3) 0.0390(14) Uani 1 1 d . . . . . B203 B 0.0563(5) 0.91999(18) 0.2845(3) 0.0365(13) Uani 1 1 d . . . . . B204 B 0.1521(5) 0.8887(2) 0.2993(3) 0.0396(14) Uani 1 1 d . . . . . B205 B 0.0910(5) 0.8909(2) 0.2329(3) 0.0387(13) Uani 1 1 d . . . . . B206 B 0.1160(5) 0.84892(18) 0.2641(3) 0.0371(13) Uani 1 1 d . . . . . B207 B 0.0065(6) 0.83340(19) 0.2854(3) 0.0380(13) Uani 1 1 d . . . . . B208 B -0.0900(5) 0.86506(18) 0.2709(3) 0.0379(13) Uani 1 1 d . . . . . B209 B 0.0987(5) 0.85348(19) 0.3339(3) 0.0366(13) Uani 1 1 d . . . . . B300 B -0.0373(6) 0.89991(18) 0.2361(3) 0.0391(14) Uani 1 1 d . . . . . B301 B -0.0017(6) 0.85664(18) 0.2241(3) 0.0376(13) Uani 1 1 d . . . . . C207 C -0.0245(6) 1.0024(2) 0.5713(3) 0.0611(18) Uani 1 1 d D U . . . F200 F -0.1124(5) 0.9904(2) 0.5779(4) 0.103(3) Uani 1 1 d D U . . . F201 F 0.0158(5) 1.01198(15) 0.6201(2) 0.0731(15) Uani 1 1 d D U . . . F202 F -0.0366(5) 1.03151(16) 0.5436(2) 0.0786(16) Uani 1 1 d D U . . . C208 C 0.1806(8) 0.8959(2) 0.5867(3) 0.068(2) Uani 1 1 d D U . . . F203 F 0.2604(6) 0.8856(2) 0.5684(3) 0.096(2) Uani 1 1 d D U . . . F204 F 0.1234(7) 0.86757(18) 0.5845(3) 0.100(2) Uani 1 1 d D U . . . F205 F 0.2018(6) 0.90313(17) 0.6373(2) 0.0773(16) Uani 1 1 d D U . . . C216 C -0.2375(6) 0.9161(2) 0.5054(3) 0.0592(18) Uani 1 1 d D U . . . F206 F -0.2710(5) 0.8961(2) 0.5416(2) 0.0834(19) Uani 1 1 d D U . . . F207 F -0.2643(5) 0.94835(17) 0.5152(2) 0.0799(16) Uani 1 1 d D U . . . F208 F -0.1411(4) 0.91568(16) 0.51557(19) 0.0657(12) Uani 1 1 d D U . . . C217 C -0.4600(5) 0.8476(2) 0.3759(3) 0.0513(15) Uani 1 1 d D U . . . F209 F -0.5471(4) 0.86086(15) 0.3799(3) 0.0830(18) Uani 1 1 d D U . . . F210 F -0.4487(5) 0.82069(14) 0.4081(3) 0.0746(15) Uani 1 1 d D U . . . F211 F -0.4652(5) 0.83394(17) 0.3274(2) 0.0727(14) Uani 1 1 d D U . . . C225 C -0.5177(6) 0.7502(2) 0.2232(3) 0.0608(18) Uani 1 1 d D U . . . F212 F -0.5107(11) 0.7456(5) 0.2750(5) 0.071(4) Uani 0.561(12) 1 d D U P D 1 F213 F -0.5031(19) 0.7178(4) 0.2038(7) 0.060(4) Uani 0.561(12) 1 d D U P D 1 F214 F -0.6061(4) 0.75826(15) 0.1995(3) 0.0714(13) Uani 1 1 d D U . E 1 F312 F -0.5402(16) 0.7581(6) 0.2741(7) 0.068(5) Uani 0.439(12) 1 d D U P D 2 F313 F -0.503(3) 0.7181(7) 0.2217(10) 0.071(6) Uani 0.439(12) 1 d D U P D 2 C226 C -0.3639(7) 0.8115(2) 0.0837(3) 0.0649(19) Uani 1 1 d D U . . . F215 F -0.2745(10) 0.8091(5) 0.0690(9) 0.071(4) Uani 0.561(12) 1 d D U P D 1 F216 F -0.3958(14) 0.8437(4) 0.0723(9) 0.084(4) Uani 0.561(12) 1 d D U P D 1 F217 F -0.4165(12) 0.7901(4) 0.0500(7) 0.072(4) Uani 0.561(12) 1 d D U P D 1 F315 F -0.350(2) 0.8461(5) 0.0767(10) 0.089(6) Uani 0.439(12) 1 d D U P D 2 F316 F -0.4374(16) 0.8029(6) 0.0528(10) 0.082(5) Uani 0.439(12) 1 d D U P D 2 F317 F -0.2832(17) 0.7981(5) 0.0665(14) 0.075(5) Uani 0.439(12) 1 d D U P D 2 C234 C 0.2839(6) 0.8381(2) 0.0592(3) 0.0578(18) Uani 1 1 d D U . . . F218 F 0.3240(7) 0.80907(19) 0.0450(3) 0.101(2) Uani 1 1 d D U . . . F219 F 0.1884(5) 0.8345(2) 0.0537(2) 0.0808(17) Uani 1 1 d D U . . . F220 F 0.3016(5) 0.86220(16) 0.0237(2) 0.0745(15) Uani 1 1 d D U . . . C235 C 0.5203(6) 0.9050(2) 0.1851(3) 0.0556(17) Uani 1 1 d D U . . . F221 F 0.6063(4) 0.88984(16) 0.1898(3) 0.0812(17) Uani 1 1 d D U . . . F222 F 0.5204(5) 0.92832(18) 0.1468(3) 0.0842(18) Uani 1 1 d D U . . . F223 F 0.5186(5) 0.92312(18) 0.2301(3) 0.0810(17) Uani 1 1 d D U . . . C243 C 0.2167(7) 0.9470(2) -0.0293(3) 0.0626(18) Uani 1 1 d D U . . . F224 F 0.2382(16) 0.9779(4) -0.0500(8) 0.080(5) Uani 0.561(12) 1 d D U P D 1 F225 F 0.2799(12) 0.9253(4) -0.0444(9) 0.077(4) Uani 0.561(12) 1 d D U P D 1 F226 F 0.1311(9) 0.9388(5) -0.0526(6) 0.084(4) Uani 0.561(12) 1 d D U P D 1 F324 F 0.1554(18) 0.9235(5) -0.0520(9) 0.085(5) Uani 0.439(12) 1 d D U P D 2 F325 F 0.3045(15) 0.9372(6) -0.0426(9) 0.082(5) Uani 0.439(12) 1 d D U P D 2 F326 F 0.1970(18) 0.9758(5) -0.0544(12) 0.074(5) Uani 0.439(12) 1 d D U P D 2 C244 C 0.3512(7) 1.0003(2) 0.1428(3) 0.0619(19) Uani 1 1 d D U . . . F227 F 0.2999(6) 1.02805(17) 0.1536(3) 0.097(2) Uani 1 1 d D U . . . F228 F 0.4228(6) 1.0112(2) 0.1176(3) 0.102(2) Uani 1 1 d D U . . . F229 F 0.3924(5) 0.98899(15) 0.1897(2) 0.0734(15) Uani 1 1 d D U . . . C252 C 0.3007(7) 1.0612(2) 0.2961(3) 0.0582(18) Uani 1 1 d D U . . . F230 F 0.3626(4) 1.04200(18) 0.2727(3) 0.0798(16) Uani 1 1 d D U . . . F231 F 0.3164(6) 1.0541(3) 0.3465(2) 0.104(3) Uani 1 1 d D U . . . F232 F 0.3284(6) 1.09387(17) 0.2886(4) 0.101(2) Uani 1 1 d D U . . . C253 C -0.0160(7) 1.1021(2) 0.1980(4) 0.065(2) Uani 1 1 d D U . . . F233 F 0.0197(7) 1.13275(15) 0.2073(4) 0.111(3) Uani 1 1 d D U . . . F234 F -0.0283(7) 1.0980(2) 0.1460(3) 0.098(2) Uani 1 1 d D U . . . F235 F -0.1051(6) 1.1009(2) 0.2087(5) 0.114(3) Uani 1 1 d D U . . . C261 C 0.5847(6) 1.0008(2) 0.3490(4) 0.0600(18) Uani 1 1 d D U . . . F236 F 0.6027(6) 0.9973(2) 0.3004(3) 0.093(2) Uani 1 1 d D U . . . F237 F 0.6694(4) 0.99581(19) 0.3780(4) 0.095(2) Uani 1 1 d D U . . . F238 F 0.5609(4) 1.03393(13) 0.3562(3) 0.0723(14) Uani 1 1 d D U . . . C262 C 0.4301(6) 0.9364(2) 0.4860(3) 0.0575(17) Uani 1 1 d D U . . . F239 F 0.3552(6) 0.9494(2) 0.5048(3) 0.0857(18) Uani 1 1 d D U . . . F240 F 0.5074(6) 0.9460(2) 0.5187(3) 0.097(2) Uani 1 1 d D U . . . F241 F 0.4232(6) 0.90238(14) 0.4915(2) 0.0780(17) Uani 1 1 d D U . . . C270 C -0.2385(8) 0.6937(2) 0.2622(4) 0.065(2) Uani 1 1 d D U . . . F242 F -0.2674(6) 0.66055(16) 0.2631(5) 0.114(3) Uani 1 1 d D U . . . F243 F -0.3013(5) 0.71228(16) 0.2862(2) 0.0726(13) Uani 1 1 d D U . . . F244 F -0.2545(7) 0.7042(3) 0.2118(3) 0.110(3) Uani 1 1 d D U . . . C271 C 0.0770(8) 0.6485(2) 0.3566(4) 0.073(2) Uani 1 1 d D U . . . F245 F 0.0286(6) 0.61857(13) 0.3542(3) 0.0827(17) Uani 1 1 d D U . . . F246 F 0.1543(7) 0.6445(2) 0.3319(4) 0.114(3) Uani 1 1 d D U . . . F247 F 0.1104(5) 0.65430(15) 0.4066(3) 0.0816(16) Uani 1 1 d D U . . . C279 C -0.1634(7) 0.8069(2) 0.5975(3) 0.0595(17) Uani 1 1 d D U . . . F248 F -0.1603(14) 0.8396(3) 0.6138(6) 0.079(4) Uani 0.561(12) 1 d D U P D 1 F249 F -0.2431(11) 0.7939(5) 0.6143(9) 0.073(4) Uani 0.561(12) 1 d D U P D 1 F250 F -0.0891(10) 0.7912(5) 0.6234(6) 0.083(4) Uani 0.561(12) 1 d D U P D 1 F348 F -0.1209(18) 0.7772(5) 0.6208(8) 0.084(5) Uani 0.439(12) 1 d D U P D 2 F349 F -0.1113(18) 0.8328(6) 0.6201(8) 0.090(6) Uani 0.439(12) 1 d D U P D 2 F350 F -0.2483(15) 0.8078(7) 0.6102(11) 0.078(5) Uani 0.439(12) 1 d D U P D 2 C288 C 0.3602(6) 0.7253(2) 0.3823(4) 0.0622(18) Uani 1 1 d D U . . . F251 F 0.3161(4) 0.72952(16) 0.3319(2) 0.0688(13) Uani 1 1 d D U . . . F252 F 0.3101(6) 0.70058(16) 0.4015(3) 0.0877(19) Uani 1 1 d D U . . . F253 F 0.4488(5) 0.71381(18) 0.3774(3) 0.0858(18) Uani 1 1 d D U . . . C289 C 0.4928(6) 0.7963(2) 0.5379(3) 0.0592(17) Uani 1 1 d D U . . . F254 F 0.5538(4) 0.76885(15) 0.5481(2) 0.0675(12) Uani 1 1 d D U . . . F255 F 0.5504(5) 0.82369(16) 0.5341(2) 0.0764(15) Uani 1 1 d D U . . . F256 F 0.4493(4) 0.80023(18) 0.5812(2) 0.0728(14) Uani 1 1 d D U . . . C298 C -0.3134(7) 1.0246(2) 0.1661(4) 0.0657(19) Uani 1 1 d D U . . . F257 F -0.2551(11) 1.0273(3) 0.2131(6) 0.092(4) Uani 0.561(12) 1 d D U P D 1 F258 F -0.3977(9) 1.0273(5) 0.1859(6) 0.087(4) Uani 0.561(12) 1 d D U P D 1 F259 F -0.297(2) 1.0525(3) 0.1396(7) 0.120(6) Uani 0.561(12) 1 d D U P D 1 F357 F -0.3674(10) 1.0474(3) 0.1302(5) 0.062(3) Uani 0.439(12) 1 d D U P D 2 F358 F -0.2317(10) 1.0403(4) 0.1770(10) 0.096(5) Uani 0.439(12) 1 d D U P D 2 F359 F -0.3589(17) 1.0208(5) 0.2021(7) 0.085(4) Uani 0.439(12) 1 d D U P D 2 C296 C -0.4160(12) 0.9421(4) 0.0144(5) 0.084(4) Uani 0.561(12) 1 d D U P D 1 F260 F -0.3611(9) 0.9305(3) -0.0228(3) 0.142(4) Uani 1 1 d D U . . . F261 F -0.4664(8) 0.9671(2) -0.0049(4) 0.128(3) Uani 1 1 d D U . . . F262 F -0.4716(10) 0.9157(3) 0.0215(4) 0.088(4) Uani 0.561(12) 1 d D U P D 1 C396 C -0.3687(16) 0.9600(6) 0.0027(12) 0.129(7) Uani 0.439(12) 1 d D U P D 2 F362 F -0.3206(15) 0.9809(5) -0.0276(6) 0.116(6) Uani 0.439(12) 1 d D U P D 2 C306 C 0.0818(6) 0.7443(2) 0.0033(3) 0.0553(16) Uani 1 1 d D U . . . F263 F 0.0862(6) 0.71598(16) 0.0330(2) 0.0834(19) Uani 1 1 d D U . . . F264 F 0.1704(5) 0.75402(18) -0.0041(3) 0.089(2) Uani 1 1 d D U . . . F265 F 0.0405(5) 0.73497(14) -0.0448(2) 0.0684(13) Uani 1 1 d D U . . . C307 C -0.1071(7) 0.8542(2) -0.0212(3) 0.0608(18) Uani 1 1 d D U . . . F266 F -0.1152(6) 0.84651(16) -0.0724(2) 0.0769(16) Uani 1 1 d D U . . . F267 F -0.0574(6) 0.88353(16) -0.0151(3) 0.0845(18) Uani 1 1 d D U . . . F268 F -0.1954(6) 0.8615(2) -0.0102(3) 0.095(2) Uani 1 1 d D U . . . C280 C -0.2720(7) 0.7477(2) 0.4254(3) 0.0589(18) Uani 1 1 d D U . . . F269 F -0.3248(5) 0.75947(16) 0.3825(3) 0.0815(17) Uani 1 1 d D U . . . F270 F -0.3310(7) 0.7305(2) 0.4530(3) 0.104(3) Uani 1 1 d D U . . . F271 F -0.2121(6) 0.72477(18) 0.4069(3) 0.095(2) Uani 1 1 d D U . . . C200 C 0.0742(6) 0.94561(19) 0.4087(3) 0.0470(15) Uani 1 1 d . . . . . H20A H 0.0097 0.9528 0.3913 0.056 Uiso 1 1 calc R U . . . H20B H 0.1236 0.9610 0.3964 0.056 Uiso 1 1 calc R U . . . C201 C 0.0773(5) 0.94809(17) 0.4680(3) 0.0422(13) Uani 1 1 d . . . . . C202 C 0.0292(5) 0.97467(19) 0.4923(3) 0.0450(14) Uani 1 1 d . . . . . H202 H -0.0068 0.9917 0.4713 0.054 Uiso 1 1 calc R U . . . C203 C 0.0350(6) 0.9758(2) 0.5471(3) 0.0503(16) Uani 1 1 d . . . . . C204 C 0.0854(6) 0.9509(2) 0.5787(3) 0.0521(16) Uani 1 1 d . . . . . H204 H 0.0886 0.9520 0.6162 0.063 Uiso 1 1 calc R U . . . C205 C 0.1308(7) 0.9247(2) 0.5549(3) 0.0531(16) Uani 1 1 d . . . . . C206 C 0.1276(6) 0.92340(19) 0.5002(3) 0.0462(14) Uani 1 1 d . . . . . H206 H 0.1605 0.9053 0.4845 0.055 Uiso 1 1 calc R U . . . C209 C -0.2171(5) 0.92864(19) 0.3110(3) 0.0453(14) Uani 1 1 d . . . . . H20C H -0.2341 0.9149 0.2783 0.054 Uiso 1 1 calc R U . . . H20D H -0.2426 0.9524 0.3043 0.054 Uiso 1 1 calc R U . . . C210 C -0.2634(5) 0.91244(17) 0.3563(3) 0.0423(13) Uani 1 1 d . . . . . C211 C -0.2293(6) 0.9204(2) 0.4091(3) 0.0468(14) Uani 1 1 d . . . . . H211 H -0.1766 0.9359 0.4170 0.056 Uiso 1 1 calc R U . . . C212 C -0.2728(6) 0.9055(2) 0.4495(3) 0.0489(15) Uani 1 1 d . . . . . C213 C -0.3467(5) 0.8821(2) 0.4397(3) 0.0460(14) Uani 1 1 d . . . . . H213 H -0.3748 0.8718 0.4681 0.055 Uiso 1 1 calc R U . . . C214 C -0.3803(5) 0.87348(19) 0.3872(3) 0.0446(14) Uani 1 1 d . . . . . C215 C -0.3390(5) 0.88914(19) 0.3459(3) 0.0445(13) Uani 1 1 d . . . . . H215 H -0.3631 0.8838 0.3102 0.053 Uiso 1 1 calc R U . . . C218 C -0.2295(5) 0.82587(17) 0.2748(3) 0.0443(14) Uani 1 1 d . . . . . H21A H -0.2620 0.8314 0.3062 0.053 Uiso 1 1 calc R U . . . H21B H -0.1775 0.8089 0.2855 0.053 Uiso 1 1 calc R U . . . C219 C -0.3016(5) 0.81085(17) 0.2318(3) 0.0437(13) Uani 1 1 d . . . . . C220 C -0.3740(5) 0.78800(17) 0.2468(3) 0.0445(14) Uani 1 1 d . . . . . H220 H -0.3761 0.7822 0.2830 0.053 Uiso 1 1 calc R U . . . C221 C -0.4410(6) 0.77456(19) 0.2074(3) 0.0484(15) Uani 1 1 d . . . . . C222 C -0.4409(6) 0.7818(2) 0.1550(3) 0.0551(17) Uani 1 1 d . . . . . H222 H -0.4894 0.7729 0.1289 0.066 Uiso 1 1 calc R U . . . C223 C -0.3675(7) 0.8028(2) 0.1413(3) 0.0522(16) Uani 1 1 d . . . . . C224 C -0.2986(6) 0.81746(18) 0.1794(3) 0.0463(14) Uani 1 1 d . . . . . H224 H -0.2495 0.8320 0.1688 0.056 Uiso 1 1 calc R U . . . C227 C 0.2803(5) 0.8260(2) 0.2559(3) 0.0469(15) Uani 1 1 d . . . . . H22A H 0.3083 0.8026 0.2626 0.056 Uiso 1 1 calc R U . . . H22B H 0.2980 0.8401 0.2881 0.056 Uiso 1 1 calc R U . . . C228 C 0.3229(5) 0.8422(2) 0.2100(3) 0.0468(14) Uani 1 1 d . . . . . C229 C 0.2859(6) 0.8334(2) 0.1580(3) 0.0467(14) Uani 1 1 d . . . . . H229 H 0.2342 0.8172 0.1517 0.056 Uiso 1 1 calc R U . . . C230 C 0.3254(6) 0.8484(2) 0.1152(3) 0.0528(17) Uani 1 1 d . . . . . C231 C 0.4007(6) 0.8715(2) 0.1234(3) 0.0540(17) Uani 1 1 d . . . . . H231 H 0.4268 0.8816 0.0942 0.065 Uiso 1 1 calc R U . . . C232 C 0.4379(6) 0.8798(2) 0.1745(3) 0.0519(16) Uani 1 1 d . . . . . C233 C 0.3989(5) 0.8652(2) 0.2181(3) 0.0489(15) Uani 1 1 d . . . . . H233 H 0.4251 0.8713 0.2531 0.059 Uiso 1 1 calc R U . . . C236 C 0.1077(6) 0.90507(19) 0.1399(3) 0.0440(14) Uani 1 1 d . . . . . H23A H 0.0410 0.9145 0.1363 0.053 Uiso 1 1 calc R U . . . H23B H 0.1053 0.8818 0.1237 0.053 Uiso 1 1 calc R U . . . C237 C 0.1718(6) 0.92846(19) 0.1118(3) 0.0452(14) Uani 1 1 d . . . . . C238 C 0.1656(6) 0.9267(2) 0.0563(3) 0.0484(15) Uani 1 1 d . . . . . H238 H 0.1233 0.9106 0.0370 0.058 Uiso 1 1 calc R U . . . C239 C 0.2222(7) 0.9488(2) 0.0300(3) 0.0513(16) Uani 1 1 d . . . . . C240 C 0.2827(6) 0.9728(2) 0.0583(3) 0.0528(16) Uani 1 1 d . . . . . H240 H 0.3195 0.9884 0.0399 0.063 Uiso 1 1 calc R U . . . C241 C 0.2894(6) 0.9741(2) 0.1119(3) 0.0503(16) Uani 1 1 d . . . . . C242 C 0.2327(5) 0.95216(19) 0.1390(3) 0.0439(14) Uani 1 1 d . . . . . H242 H 0.2363 0.9536 0.1765 0.053 Uiso 1 1 calc R U . . . C245 C 0.0158(6) 0.97988(19) 0.2592(3) 0.0513(17) Uani 1 1 d . . . . . H24A H -0.0409 0.9816 0.2790 0.062 Uiso 1 1 calc R U . . . H24B H -0.0073 0.9719 0.2229 0.062 Uiso 1 1 calc R U . . . C246 C 0.0625(5) 1.01495(18) 0.2569(3) 0.0451(14) Uani 1 1 d . . . . . C247 C 0.0076(6) 1.04151(18) 0.2304(3) 0.0477(14) Uani 1 1 d . . . . . H247 H -0.0571 1.0371 0.2152 0.057 Uiso 1 1 calc R U . . . C248 C 0.0472(6) 1.07410(19) 0.2263(3) 0.0527(16) Uani 1 1 d . . . . . C249 C 0.1439(7) 1.0810(2) 0.2464(4) 0.0555(17) Uani 1 1 d . . . . . H249 H 0.1718 1.1031 0.2420 0.067 Uiso 1 1 calc R U . . . C250 C 0.1978(6) 1.05440(19) 0.2729(3) 0.0492(15) Uani 1 1 d . . . . . C251 C 0.1579(6) 1.0215(2) 0.2780(3) 0.0484(15) Uani 1 1 d . . . . . H251 H 0.1959 1.0036 0.2959 0.058 Uiso 1 1 calc R U . . . C254 C 0.2918(5) 0.92716(19) 0.2949(3) 0.0458(14) Uani 1 1 d . . . . . H25A H 0.2402 0.9444 0.2850 0.055 Uiso 1 1 calc R U . . . H25B H 0.3232 0.9217 0.2630 0.055 Uiso 1 1 calc R U . . . C255 C 0.3665(5) 0.94185(17) 0.3381(3) 0.0442(13) Uani 1 1 d . . . . . C256 C 0.3631(5) 0.93404(18) 0.3910(3) 0.0461(14) Uani 1 1 d . . . . . H256 H 0.3117 0.9203 0.4009 0.055 Uiso 1 1 calc R U . . . C257 C 0.4346(6) 0.94630(19) 0.4298(3) 0.0504(15) Uani 1 1 d . . . . . C258 C 0.5072(6) 0.9676(2) 0.4164(4) 0.0543(16) Uani 1 1 d . . . . . H258 H 0.5553 0.9762 0.4430 0.065 Uiso 1 1 calc R U . . . C259 C 0.5093(6) 0.97634(19) 0.3640(3) 0.0509(16) Uani 1 1 d . . . . . C260 C 0.4381(5) 0.96347(19) 0.3238(3) 0.0481(14) Uani 1 1 d . . . . . H260 H 0.4397 0.9696 0.2878 0.058 Uiso 1 1 calc R U . . . C263 C 0.0458(6) 0.77320(18) 0.3107(3) 0.0475(15) Uani 1 1 d . . . . . H26A H 0.0639 0.7802 0.3480 0.057 Uiso 1 1 calc R U . . . H26B H 0.1055 0.7722 0.2931 0.057 Uiso 1 1 calc R U . . . C264 C -0.0027(6) 0.73805(18) 0.3084(3) 0.0474(15) Uani 1 1 d . . . . . C265 C 0.0525(7) 0.7104(2) 0.3319(3) 0.0551(18) Uani 1 1 d . . . . . H265 H 0.1171 0.7141 0.3479 0.066 Uiso 1 1 calc R U . . . C266 C 0.0118(7) 0.6775(2) 0.3314(4) 0.0568(18) Uani 1 1 d . . . . . C267 C -0.0830(8) 0.67173(19) 0.3087(4) 0.061(2) Uani 1 1 d . . . . . H267 H -0.1107 0.6493 0.3095 0.074 Uiso 1 1 calc R U . . . C268 C -0.1358(7) 0.6986(2) 0.2852(4) 0.060(2) Uani 1 1 d . . . . . C269 C -0.0968(6) 0.73207(18) 0.2845(3) 0.0501(15) Uani 1 1 d . . . . . H269 H -0.1343 0.7505 0.2680 0.060 Uiso 1 1 calc R U . . . C272 C -0.0466(6) 0.8498(2) 0.4293(3) 0.0468(15) Uani 1 1 d . . . . . H27A H -0.0483 0.8732 0.4448 0.056 Uiso 1 1 calc R U . . . H27B H 0.0214 0.8416 0.4337 0.056 Uiso 1 1 calc R U . . . C273 C -0.1097(5) 0.82513(18) 0.4569(3) 0.0437(14) Uani 1 1 d . . . . . C274 C -0.1626(6) 0.79888(19) 0.4303(3) 0.0476(15) Uani 1 1 d . . . . . H274 H -0.1617 0.7965 0.3932 0.057 Uiso 1 1 calc R U . . . C275 C -0.2169(6) 0.7758(2) 0.4561(3) 0.0521(16) Uani 1 1 d . . . . . C276 C -0.2172(6) 0.7778(2) 0.5112(3) 0.0545(17) Uani 1 1 d . . . . . H276 H -0.2522 0.7617 0.5296 0.065 Uiso 1 1 calc R U . . . C277 C -0.1640(6) 0.8044(2) 0.5378(3) 0.0539(17) Uani 1 1 d . . . . . C278 C -0.1100(6) 0.8280(2) 0.5122(3) 0.0478(15) Uani 1 1 d . . . . . H278 H -0.0738 0.8456 0.5317 0.057 Uiso 1 1 calc R U . . . C281 C 0.2233(5) 0.84345(18) 0.4104(3) 0.0449(14) Uani 1 1 d . . . . . H28Y H 0.1930 0.8529 0.4406 0.054 Uiso 1 1 calc R U . . . H28Z H 0.2599 0.8623 0.3955 0.054 Uiso 1 1 calc R U . . . C282 C 0.2910(5) 0.81424(19) 0.4293(3) 0.0443(14) Uani 1 1 d . . . . . C283 C 0.3549(5) 0.81708(19) 0.4744(3) 0.0465(14) Uani 1 1 d . . . . . H283 H 0.3532 0.8371 0.4960 0.056 Uiso 1 1 calc R U . . . C284 C 0.4230(6) 0.7910(2) 0.4894(3) 0.0527(16) Uani 1 1 d . . . . . C285 C 0.4261(6) 0.7611(2) 0.4588(3) 0.0517(16) Uani 1 1 d . . . . . H285 H 0.4715 0.7433 0.4690 0.062 Uiso 1 1 calc R U . . . C286 C 0.3614(6) 0.7583(2) 0.4136(3) 0.0503(15) Uani 1 1 d . . . . . C287 C 0.2946(5) 0.7843(2) 0.3982(3) 0.0444(13) Uani 1 1 d . . . . . H287 H 0.2512 0.7818 0.3665 0.053 Uiso 1 1 calc R U . . . C290 C -0.1589(5) 0.90815(17) 0.1585(3) 0.0431(13) Uani 1 1 d . . . . . H29A H -0.1982 0.8902 0.1737 0.052 Uiso 1 1 calc R U . . . H29B H -0.1244 0.8971 0.1312 0.052 Uiso 1 1 calc R U . . . C291 C -0.2243(5) 0.93611(18) 0.1335(3) 0.0436(14) Uani 1 1 d . . . . . C292 C -0.2370(5) 0.96662(19) 0.1598(3) 0.0448(13) Uani 1 1 d . . . . . H292 H -0.2034 0.9704 0.1942 0.054 Uiso 1 1 calc R U . . . C293 C -0.2993(6) 0.99195(19) 0.1359(3) 0.0482(15) Uani 1 1 d . . . . . C294 C -0.3497(10) 0.9868(2) 0.0864(4) 0.077(3) Uani 1 1 d . . . . . H294 H -0.3909 1.0042 0.0698 0.092 Uiso 1 1 calc R U . . . C295 C -0.3389(13) 0.9562(3) 0.0622(4) 0.099(5) Uani 1 1 d . . . . . C297 C -0.2766(8) 0.9307(2) 0.0845(3) 0.064(2) Uani 1 1 d . . . . . H297 H -0.2700 0.9096 0.0661 0.077 Uiso 1 1 calc R U . . . C299 C -0.0138(6) 0.80751(18) 0.1613(3) 0.0454(14) Uani 1 1 d . . . . . H29C H -0.0651 0.7929 0.1735 0.054 Uiso 1 1 calc R U . . . H29D H 0.0496 0.7997 0.1794 0.054 Uiso 1 1 calc R U . . . C300 C -0.0156(5) 0.80438(19) 0.1023(3) 0.0435(13) Uani 1 1 d . . . . . C301 C -0.0600(6) 0.82915(19) 0.0689(3) 0.0471(15) Uani 1 1 d . . . . . H301 H -0.0899 0.8485 0.0832 0.056 Uiso 1 1 calc R U . . . C302 C -0.0616(6) 0.8261(2) 0.0136(3) 0.0506(16) Uani 1 1 d . . . . . C303 C -0.0178(6) 0.7978(2) -0.0075(3) 0.0500(16) Uani 1 1 d . . . . . H303 H -0.0184 0.7956 -0.0447 0.060 Uiso 1 1 calc R U . . . C304 C 0.0263(6) 0.7732(2) 0.0263(3) 0.0477(15) Uani 1 1 d . . . . . C305 C 0.0280(5) 0.77574(19) 0.0810(3) 0.0450(14) Uani 1 1 d . . . . . H305 H 0.0583 0.7583 0.1036 0.054 Uiso 1 1 calc R U . . . N400 N 0.6835(5) 0.13190(16) 0.2935(3) 0.0550(14) Uani 1 1 d . U . . . C400 C 0.7164(7) 0.09362(19) 0.2986(4) 0.0566(18) Uani 1 1 d . U . . . H40A H 0.6583 0.0789 0.2997 0.068 Uiso 1 1 calc R U . . . H40B H 0.7456 0.0872 0.2664 0.068 Uiso 1 1 calc R U . . . C401 C 0.7889(8) 0.0853(2) 0.3469(4) 0.065(2) Uani 1 1 d . U . . . H40C H 0.8398 0.1034 0.3517 0.078 Uiso 1 1 calc R U . . . H40D H 0.7557 0.0847 0.3792 0.078 Uiso 1 1 calc R U . . . C402 C 0.8338(8) 0.0505(3) 0.3382(4) 0.067(2) Uani 1 1 d . U . . . H402 H 0.7814 0.0333 0.3296 0.081 Uiso 1 1 calc R U . . . H422 H 0.8707 0.0521 0.3075 0.081 Uiso 1 1 calc R U . . . C403 C 0.8992(13) 0.0382(4) 0.3848(5) 0.100(4) Uani 1 1 d . U . . . H40E H 0.9623 0.0496 0.3856 0.150 Uiso 1 1 calc R U . . . H40F H 0.9075 0.0131 0.3825 0.150 Uiso 1 1 calc R U . . . H40G H 0.8711 0.0439 0.4173 0.150 Uiso 1 1 calc R U . . . C404 C 0.7717(7) 0.1530(2) 0.2814(4) 0.0574(17) Uani 1 1 d . U . . . H40H H 0.8195 0.1532 0.3137 0.069 Uiso 1 1 calc R U . . . H40I H 0.8020 0.1406 0.2536 0.069 Uiso 1 1 calc R U . . . C405 C 0.7538(7) 0.1899(2) 0.2635(3) 0.0537(17) Uani 1 1 d . U . . . H40J H 0.7212 0.2027 0.2900 0.064 Uiso 1 1 calc R U . . . H40K H 0.7111 0.1904 0.2293 0.064 Uiso 1 1 calc R U . . . C406 C 0.8502(7) 0.2070(2) 0.2571(3) 0.0573(17) Uani 1 1 d . U . . . H40L H 0.8936 0.2055 0.2910 0.069 Uiso 1 1 calc R U . . . H40M H 0.8813 0.1945 0.2297 0.069 Uiso 1 1 calc R U . . . C407 C 0.8366(7) 0.2445(2) 0.2414(4) 0.0603(18) Uani 1 1 d . U . . . H40N H 0.8059 0.2460 0.2046 0.090 Uiso 1 1 calc R U . . . H40O H 0.8998 0.2560 0.2446 0.090 Uiso 1 1 calc R U . . . H40P H 0.7953 0.2559 0.2647 0.090 Uiso 1 1 calc R U . . . C408 C 0.6506(7) 0.1460(2) 0.3449(4) 0.0598(18) Uani 1 1 d . U . . . H40Q H 0.7050 0.1440 0.3737 0.072 Uiso 1 1 calc R U . . . H40R H 0.6352 0.1709 0.3400 0.072 Uiso 1 1 calc R U . . . C409 C 0.5640(9) 0.1279(3) 0.3615(6) 0.085(3) Uani 1 1 d . U . . . H40S H 0.5766 0.1027 0.3649 0.102 Uiso 1 1 calc R U . . . H40T H 0.5069 0.1315 0.3348 0.102 Uiso 1 1 calc R U . . . C410 C 0.5446(11) 0.1429(3) 0.4153(7) 0.093(4) Uani 1 1 d D U . . . H41A H 0.6069 0.1419 0.4388 0.112 Uiso 0.5 1 calc R U P F 1 H41B H 0.5296 0.1677 0.4092 0.112 Uiso 0.5 1 calc R U P F 1 H490 H 0.5472 0.1685 0.4152 0.112 Uiso 0.5 1 calc R U P G 2 H491 H 0.5917 0.1339 0.4446 0.112 Uiso 0.5 1 calc R U P G 2 C411 C 0.468(3) 0.1287(9) 0.447(2) 0.113(12) Uani 0.5 1 d D U P H 1 H41C H 0.4683 0.1421 0.4799 0.169 Uiso 0.5 1 calc R U P H 1 H41D H 0.4041 0.1305 0.4262 0.169 Uiso 0.5 1 calc R U P H 1 H41E H 0.4822 0.1044 0.4560 0.169 Uiso 0.5 1 calc R U P H 1 C421 C 0.4404(14) 0.1296(8) 0.4198(8) 0.070(6) Uani 0.5 1 d D U P H 2 H41W H 0.4200 0.1377 0.4532 0.104 Uiso 0.5 1 calc R U P H 2 H41Y H 0.3958 0.1385 0.3900 0.104 Uiso 0.5 1 calc R U P H 2 H41Z H 0.4399 0.1043 0.4191 0.104 Uiso 0.5 1 calc R U P H 2 C412 C 0.6008(8) 0.1350(2) 0.2485(4) 0.074(2) Uani 1 1 d . U . . . H41F H 0.5462 0.1204 0.2568 0.088 Uiso 1 1 calc R U . . . H41G H 0.5781 0.1593 0.2464 0.088 Uiso 1 1 calc R U . . . C413 C 0.6279(11) 0.1243(3) 0.1947(5) 0.090(3) Uani 1 1 d D U . . . H41H H 0.6883 0.1367 0.1895 0.108 Uiso 0.5 1 calc R U P I 1 H41I H 0.6435 0.0993 0.1965 0.108 Uiso 0.5 1 calc R U P I 1 H480 H 0.6472 0.0997 0.1937 0.108 Uiso 0.5 1 calc R U P J 2 H481 H 0.6792 0.1392 0.1830 0.108 Uiso 0.5 1 calc R U P J 2 C414 C 0.557(2) 0.1301(9) 0.1460(8) 0.090(7) Uani 0.5 1 d D U P K 1 H41J H 0.5818 0.1203 0.1145 0.134 Uiso 0.5 1 calc R U P K 1 H41K H 0.5451 0.1551 0.1401 0.134 Uiso 0.5 1 calc R U P K 1 C415 C 0.462(2) 0.1119(12) 0.1554(13) 0.122(10) Uani 0.5 1 d D U P K 1 H41P H 0.4139 0.1151 0.1243 0.184 Uiso 0.5 1 calc R U P K 1 H41Q H 0.4747 0.0872 0.1612 0.184 Uiso 0.5 1 calc R U P K 1 H41R H 0.4382 0.1219 0.1867 0.184 Uiso 0.5 1 calc R U P K 1 C424 C 0.521(3) 0.1316(10) 0.1612(11) 0.113(11) Uani 0.5 1 d D U P K 2 H41M H 0.4697 0.1264 0.1835 0.169 Uiso 0.5 1 calc R U P K 2 H41N H 0.5158 0.1563 0.1507 0.169 Uiso 0.5 1 calc R U P K 2 C425 C 0.510(4) 0.1092(14) 0.1131(18) 0.19(3) Uani 0.5 1 d D U P K 2 H41S H 0.4464 0.1133 0.0928 0.291 Uiso 0.5 1 calc R U P K 2 H41T H 0.5610 0.1146 0.0911 0.291 Uiso 0.5 1 calc R U P K 2 H41U H 0.5150 0.0848 0.1239 0.291 Uiso 0.5 1 calc R U P K 2 N500 N 0.3735(7) 0.6171(2) 0.2580(4) 0.075(2) Uani 1 1 d D U . . . C500 C 0.3320(8) 0.6533(2) 0.2546(4) 0.071(2) Uani 1 1 d D U . . . H500 H 0.3809 0.6693 0.2429 0.085 Uiso 0.580(17) 1 calc R U P L 1 H501 H 0.3198 0.6607 0.2905 0.085 Uiso 0.580(17) 1 calc R U P L 1 H502 H 0.3000 0.6570 0.2868 0.085 Uiso 0.420(17) 1 calc R U P L 2 H503 H 0.3876 0.6695 0.2570 0.085 Uiso 0.420(17) 1 calc R U P L 2 C501 C 0.2352(13) 0.6569(4) 0.2158(6) 0.053(4) Uani 0.580(17) 1 d D U P L 1 H50A H 0.2449 0.6495 0.1796 0.063 Uiso 0.580(17) 1 calc R U P L 1 H50B H 0.1833 0.6427 0.2281 0.063 Uiso 0.580(17) 1 calc R U P L 1 C502 C 0.2079(15) 0.6963(4) 0.2163(7) 0.061(4) Uani 0.580(17) 1 d D U P L 1 H50C H 0.2563 0.7104 0.2003 0.073 Uiso 0.580(17) 1 calc R U P L 1 H50D H 0.2050 0.7044 0.2530 0.073 Uiso 0.580(17) 1 calc R U P L 1 C503 C 0.1041(16) 0.6993(6) 0.1820(9) 0.078(5) Uani 0.580(17) 1 d D U P L 1 H50E H 0.0829 0.7235 0.1808 0.118 Uiso 0.580(17) 1 calc R U P L 1 H50F H 0.1082 0.6911 0.1459 0.118 Uiso 0.580(17) 1 calc R U P L 1 H50G H 0.0573 0.6851 0.1983 0.118 Uiso 0.580(17) 1 calc R U P L 1 C504 C 0.3955(12) 0.6025(4) 0.2066(6) 0.097(3) Uani 1 1 d D U . . . H50H H 0.4162 0.5781 0.2118 0.117 Uiso 1 1 calc R U . . . H50I H 0.3362 0.6029 0.1807 0.117 Uiso 1 1 calc R U . . . C505 C 0.4724(14) 0.6224(4) 0.1857(7) 0.109(4) Uani 1 1 d D U . . . H504 H 0.5339 0.6195 0.2095 0.130 Uiso 0.580(17) 1 calc R U P L 1 H505 H 0.4553 0.6473 0.1848 0.130 Uiso 0.580(17) 1 calc R U P L 1 H506 H 0.5149 0.6266 0.2193 0.130 Uiso 0.420(17) 1 calc R U P L 2 H507 H 0.4376 0.6446 0.1787 0.130 Uiso 0.420(17) 1 calc R U P L 2 C506 C 0.4867(18) 0.6103(6) 0.1295(8) 0.090(6) Uani 0.580(17) 1 d D U P L 1 H50J H 0.4259 0.6137 0.1053 0.108 Uiso 0.580(17) 1 calc R U P L 1 H50K H 0.5028 0.5854 0.1300 0.108 Uiso 0.580(17) 1 calc R U P L 1 C507 C 0.5704(19) 0.6315(8) 0.1091(12) 0.100(7) Uani 0.580(17) 1 d D U P L 1 H50L H 0.5793 0.6237 0.0733 0.150 Uiso 0.580(17) 1 calc R U P L 1 H50M H 0.5538 0.6561 0.1082 0.150 Uiso 0.580(17) 1 calc R U P L 1 H50N H 0.6305 0.6278 0.1329 0.150 Uiso 0.580(17) 1 calc R U P L 1 C508 C 0.4603(9) 0.6157(3) 0.2998(5) 0.081(3) Uani 1 1 d D U . . . H554 H 0.5098 0.6316 0.2887 0.097 Uiso 0.580(17) 1 calc R U P L 1 H555 H 0.4875 0.5921 0.2996 0.097 Uiso 0.580(17) 1 calc R U P L 1 H556 H 0.4997 0.5957 0.2912 0.097 Uiso 0.420(17) 1 calc R U P L 2 H557 H 0.4357 0.6103 0.3337 0.097 Uiso 0.420(17) 1 calc R U P L 2 C509 C 0.4473(17) 0.6247(4) 0.3576(7) 0.085(5) Uani 0.580(17) 1 d D U P L 1 H50O H 0.4227 0.6486 0.3591 0.102 Uiso 0.580(17) 1 calc R U P L 1 H50P H 0.3983 0.6090 0.3697 0.102 Uiso 0.580(17) 1 calc R U P L 1 C510 C 0.542(2) 0.6214(6) 0.3953(10) 0.104(7) Uani 0.580(17) 1 d D U P L 1 H51A H 0.5590 0.5967 0.4003 0.125 Uiso 0.580(17) 1 calc R U P L 1 H51B H 0.5950 0.6329 0.3792 0.125 Uiso 0.580(17) 1 calc R U P L 1 C511 C 0.534(4) 0.6371(12) 0.4465(14) 0.160(15) Uani 0.580(17) 1 d D U P L 1 H51C H 0.5951 0.6346 0.4696 0.240 Uiso 0.580(17) 1 calc R U P L 1 H51D H 0.5180 0.6617 0.4416 0.240 Uiso 0.580(17) 1 calc R U P L 1 H51E H 0.4820 0.6256 0.4628 0.240 Uiso 0.580(17) 1 calc R U P L 1 C512 C 0.2888(13) 0.5953(4) 0.2738(8) 0.115(5) Uani 1 1 d D U . . . H51F H 0.2558 0.6097 0.2982 0.138 Uiso 1 1 calc R U . . . H51G H 0.2424 0.5924 0.2412 0.138 Uiso 1 1 calc R U . . . C513 C 0.3015(10) 0.5619(3) 0.2976(5) 0.086(3) Uani 1 1 d D U . . . H508 H 0.3365 0.5644 0.3338 0.103 Uiso 0.580(17) 1 calc R U P L 1 H509 H 0.3422 0.5476 0.2768 0.103 Uiso 0.580(17) 1 calc R U P L 1 H510 H 0.2968 0.5647 0.3359 0.103 Uiso 0.420(17) 1 calc R U P L 2 H511 H 0.3686 0.5544 0.2944 0.103 Uiso 0.420(17) 1 calc R U P L 2 C514 C 0.2050(13) 0.5430(4) 0.3010(11) 0.076(5) Uani 0.580(17) 1 d D U P L 1 H51H H 0.1661 0.5570 0.3231 0.091 Uiso 0.580(17) 1 calc R U P L 1 H51I H 0.1689 0.5420 0.2649 0.091 Uiso 0.580(17) 1 calc R U P L 1 C515 C 0.2123(16) 0.5060(5) 0.3237(9) 0.064(5) Uani 0.580(17) 1 d D U P L 1 H51J H 0.1471 0.4964 0.3240 0.095 Uiso 0.580(17) 1 calc R U P L 1 H51K H 0.2487 0.4914 0.3016 0.095 Uiso 0.580(17) 1 calc R U P L 1 H51L H 0.2459 0.5065 0.3599 0.095 Uiso 0.580(17) 1 calc R U P L 1 C601 C 0.2637(17) 0.6644(8) 0.2097(10) 0.070(7) Uani 0.420(17) 1 d D U P L 2 H60A H 0.2328 0.6436 0.1920 0.084 Uiso 0.420(17) 1 calc R U P L 2 H60B H 0.2997 0.6764 0.1838 0.084 Uiso 0.420(17) 1 calc R U P L 2 C602 C 0.186(3) 0.6881(10) 0.2246(18) 0.099(12) Uani 0.420(17) 1 d D U P L 2 H60C H 0.2109 0.7012 0.2568 0.119 Uiso 0.420(17) 1 calc R U P L 2 H60D H 0.1300 0.6741 0.2329 0.119 Uiso 0.420(17) 1 calc R U P L 2 C603 C 0.152(5) 0.7131(17) 0.181(2) 0.17(3) Uani 0.420(17) 1 d D U P L 2 H60E H 0.1015 0.7281 0.1918 0.248 Uiso 0.420(17) 1 calc R U P L 2 H60F H 0.2070 0.7273 0.1728 0.248 Uiso 0.420(17) 1 calc R U P L 2 H60G H 0.1261 0.7002 0.1489 0.248 Uiso 0.420(17) 1 calc R U P L 2 C606 C 0.547(3) 0.6262(13) 0.1473(16) 0.126(13) Uani 0.420(17) 1 d D U P L 2 H60H H 0.6013 0.6112 0.1621 0.151 Uiso 0.420(17) 1 calc R U P L 2 H60I H 0.5711 0.6502 0.1527 0.151 Uiso 0.420(17) 1 calc R U P L 2 C607 C 0.540(5) 0.6207(14) 0.0868(17) 0.135(18) Uani 0.420(17) 1 d D U P L 2 H60J H 0.6030 0.6256 0.0749 0.203 Uiso 0.420(17) 1 calc R U P L 2 H60K H 0.5217 0.5967 0.0783 0.203 Uiso 0.420(17) 1 calc R U P L 2 H60L H 0.4910 0.6363 0.0688 0.203 Uiso 0.420(17) 1 calc R U P L 2 C609 C 0.532(3) 0.6472(9) 0.311(3) 0.147(17) Uani 0.420(17) 1 d D U P L 2 H60M H 0.5474 0.6566 0.2767 0.177 Uiso 0.420(17) 1 calc R U P L 2 H60N H 0.4995 0.6658 0.3290 0.177 Uiso 0.420(17) 1 calc R U P L 2 C610 C 0.628(4) 0.6374(15) 0.346(2) 0.155(17) Uani 0.420(17) 1 d D U P L 2 H61A H 0.6471 0.6130 0.3406 0.186 Uiso 0.420(17) 1 calc R U P L 2 H61B H 0.6825 0.6530 0.3399 0.186 Uiso 0.420(17) 1 calc R U P L 2 C611 C 0.592(4) 0.6434(18) 0.399(3) 0.17(2) Uani 0.420(17) 1 d D U P L 2 H61C H 0.6439 0.6384 0.4275 0.250 Uiso 0.420(17) 1 calc R U P L 2 H61D H 0.5715 0.6675 0.4014 0.250 Uiso 0.420(17) 1 calc R U P L 2 H61E H 0.5366 0.6281 0.4021 0.250 Uiso 0.420(17) 1 calc R U P L 2 C614 C 0.236(2) 0.5333(8) 0.2781(9) 0.080(7) Uani 0.420(17) 1 d D U P L 2 H61F H 0.2730 0.5140 0.2643 0.096 Uiso 0.420(17) 1 calc R U P L 2 H61G H 0.1858 0.5413 0.2499 0.096 Uiso 0.420(17) 1 calc R U P L 2 C615 C 0.192(2) 0.5222(11) 0.3273(10) 0.078(8) Uani 0.420(17) 1 d D U P L 2 H61H H 0.1471 0.5030 0.3183 0.117 Uiso 0.420(17) 1 calc R U P L 2 H61I H 0.2438 0.5148 0.3547 0.117 Uiso 0.420(17) 1 calc R U P L 2 H61J H 0.1572 0.5418 0.3404 0.117 Uiso 0.420(17) 1 calc R U P L 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.067(3) 0.043(2) 0.042(2) -0.004(2) 0.008(2) 0.003(2) O2 0.065(3) 0.046(2) 0.034(2) 0.0042(19) 0.016(2) -0.004(2) O3 0.054(3) 0.060(3) 0.043(2) 0.000(2) 0.015(2) 0.013(2) O4 0.050(3) 0.057(3) 0.051(3) -0.004(2) 0.011(2) 0.003(2) O5 0.061(3) 0.054(3) 0.040(2) -0.005(2) 0.002(2) 0.013(2) O6 0.059(3) 0.055(3) 0.043(2) 0.003(2) 0.016(2) 0.013(2) O7 0.050(3) 0.059(3) 0.039(2) 0.006(2) 0.0056(19) 0.011(2) O8 0.071(3) 0.043(2) 0.028(2) -0.0009(18) 0.0080(19) 0.004(2) O9 0.074(4) 0.042(2) 0.043(3) 0.002(2) 0.007(2) 0.006(2) O10 0.060(3) 0.057(3) 0.037(2) 0.006(2) 0.018(2) 0.008(2) O11 0.054(3) 0.051(3) 0.057(3) 0.000(2) 0.008(2) 0.003(2) O12 0.053(3) 0.060(3) 0.037(2) 0.001(2) 0.0063(19) 0.017(2) B1 0.050(4) 0.048(4) 0.031(3) -0.002(3) 0.010(3) 0.007(3) B2 0.048(4) 0.057(4) 0.031(3) 0.000(3) 0.011(3) 0.006(3) B3 0.054(4) 0.040(3) 0.036(3) 0.002(3) 0.012(3) 0.004(3) B4 0.049(4) 0.050(4) 0.039(4) 0.001(3) 0.009(3) -0.006(3) B5 0.057(4) 0.040(3) 0.031(3) 0.001(3) 0.005(3) 0.003(3) B6 0.053(4) 0.045(3) 0.026(3) -0.002(3) 0.007(3) 0.001(3) B7 0.048(4) 0.056(4) 0.036(3) 0.003(3) 0.007(3) 0.002(3) B8 0.046(4) 0.047(3) 0.032(3) 0.005(3) 0.003(3) 0.003(3) B9 0.047(4) 0.048(4) 0.035(3) 0.000(3) 0.009(3) 0.009(3) B10 0.057(4) 0.041(3) 0.040(4) 0.002(3) 0.006(3) 0.004(3) B11 0.052(4) 0.044(3) 0.032(3) 0.001(3) 0.003(3) 0.003(3) B12 0.043(4) 0.049(4) 0.040(4) -0.001(3) 0.001(3) 0.002(3) C8 0.131(8) 0.049(4) 0.077(5) 0.012(4) 0.046(5) 0.020(4) F1 0.210(9) 0.058(3) 0.097(5) 0.005(3) 0.053(5) -0.021(4) F2 0.166(8) 0.108(6) 0.129(7) 0.052(5) 0.057(6) 0.072(6) F3 0.140(7) 0.067(3) 0.075(4) 0.015(3) 0.023(4) 0.024(4) C9 0.109(7) 0.068(5) 0.064(5) -0.004(4) 0.030(5) 0.000(4) F4 0.146(8) 0.076(4) 0.066(4) -0.016(4) 0.036(5) 0.025(5) F5 0.141(7) 0.118(6) 0.066(4) -0.008(4) 0.022(4) 0.013(5) F6 0.154(10) 0.105(7) 0.102(9) -0.043(6) 0.077(8) -0.039(7) F4A 0.114(13) 0.12(2) 0.09(2) 0.011(18) 0.036(11) -0.008(11) F6A 0.16(3) 0.108(14) 0.062(15) 0.012(12) 0.058(18) 0.011(15) C17 0.068(5) 0.067(5) 0.086(6) 0.006(4) 0.002(4) -0.018(4) F7 0.075(4) 0.082(4) 0.093(4) -0.007(3) -0.008(3) -0.010(3) F8 0.091(4) 0.059(3) 0.120(5) -0.009(3) -0.020(4) 0.000(3) F9 0.118(6) 0.102(5) 0.115(6) -0.001(4) 0.020(5) -0.057(5) C18 0.103(6) 0.152(9) 0.048(5) -0.001(5) 0.021(4) -0.064(6) F10 0.092(5) 0.144(8) 0.046(3) 0.006(4) 0.031(3) -0.047(5) F11 0.113(7) 0.250(17) 0.048(4) -0.008(9) 0.006(4) -0.040(9) F12 0.231(15) 0.151(8) 0.068(6) -0.025(6) 0.077(8) -0.055(8) F10A 0.092(5) 0.144(8) 0.046(3) 0.006(4) 0.031(3) -0.047(5) F11A 0.113(11) 0.181(19) 0.045(13) -0.016(13) 0.028(10) -0.050(12) F12A 0.16(3) 0.162(14) 0.059(16) 0.005(11) 0.057(17) -0.063(13) C26 0.047(4) 0.078(5) 0.044(4) -0.003(3) 0.006(3) -0.001(3) F13 0.053(2) 0.087(3) 0.050(2) -0.005(2) 0.0049(18) 0.000(2) F14 0.069(3) 0.088(3) 0.058(3) 0.008(3) 0.004(2) -0.015(3) F15 0.082(4) 0.110(4) 0.047(2) -0.011(3) 0.016(2) 0.023(3) C27 0.055(4) 0.061(4) 0.063(4) -0.009(3) 0.013(3) 0.006(3) F16 0.066(3) 0.082(3) 0.065(3) -0.007(3) 0.001(2) 0.020(3) F17 0.071(4) 0.052(3) 0.138(6) 0.006(3) 0.009(3) 0.011(2) F18 0.057(3) 0.093(4) 0.068(3) -0.007(3) 0.013(2) 0.022(3) C35 0.065(5) 0.071(5) 0.081(5) -0.003(4) 0.018(4) 0.001(4) F19 0.093(5) 0.081(4) 0.157(7) -0.041(5) -0.003(5) 0.014(4) F20 0.070(4) 0.074(3) 0.131(6) -0.003(4) 0.029(4) 0.002(3) F21 0.100(6) 0.114(6) 0.125(6) 0.035(5) 0.037(5) 0.042(5) C36 0.060(4) 0.099(6) 0.062(5) -0.019(4) 0.021(4) -0.011(4) F22 0.113(6) 0.110(5) 0.085(4) -0.032(4) 0.018(4) 0.023(4) F23 0.077(4) 0.121(5) 0.070(3) -0.016(3) 0.024(3) -0.015(4) F24 0.073(4) 0.136(6) 0.067(3) -0.030(4) 0.019(3) -0.025(4) C44 0.069(5) 0.071(4) 0.048(4) -0.022(3) 0.014(3) -0.002(4) F25 0.105(5) 0.065(3) 0.079(4) -0.014(3) 0.027(3) 0.005(3) F26 0.131(6) 0.093(4) 0.051(3) -0.024(3) 0.021(3) 0.016(4) F27 0.069(4) 0.101(5) 0.154(7) -0.060(5) 0.022(4) 0.005(3) C45 0.067(5) 0.078(5) 0.048(4) 0.011(4) 0.010(3) 0.013(4) F28 0.122(5) 0.072(3) 0.071(4) 0.003(3) -0.009(3) 0.000(3) F29 0.096(4) 0.144(7) 0.080(4) 0.052(4) 0.024(3) 0.046(4) F30 0.100(4) 0.091(4) 0.044(2) 0.007(2) 0.005(2) 0.001(3) C53 0.048(4) 0.084(5) 0.052(4) -0.010(4) 0.018(3) -0.001(3) F31 0.090(4) 0.096(4) 0.066(3) 0.011(3) 0.006(3) -0.025(3) F32 0.058(3) 0.099(4) 0.051(2) -0.010(3) 0.0060(19) -0.008(3) F33 0.087(4) 0.124(5) 0.061(3) -0.024(3) 0.021(3) 0.018(4) C54 0.057(4) 0.056(4) 0.074(5) -0.014(3) 0.006(3) 0.009(3) F34 0.065(3) 0.055(3) 0.144(6) 0.006(3) 0.000(3) 0.011(2) F35 0.059(3) 0.100(4) 0.092(4) -0.020(3) 0.018(3) 0.020(3) F36 0.059(3) 0.084(3) 0.077(3) -0.018(3) 0.001(2) 0.018(3) C62 0.073(5) 0.088(5) 0.057(4) 0.025(4) -0.019(4) -0.017(4) F37 0.091(4) 0.122(6) 0.062(3) 0.016(3) -0.011(3) 0.001(4) F38 0.115(5) 0.107(5) 0.069(4) 0.021(3) -0.036(3) -0.039(4) F39 0.075(3) 0.105(4) 0.072(3) 0.035(3) -0.017(3) -0.006(3) C63 0.076(5) 0.060(4) 0.092(6) -0.002(4) -0.005(4) 0.014(4) F40 0.133(7) 0.071(4) 0.115(6) 0.010(4) 0.010(5) 0.006(4) F41 0.068(4) 0.149(8) 0.166(8) -0.069(7) 0.003(4) 0.012(4) F42 0.075(3) 0.074(3) 0.079(3) -0.008(3) 0.010(3) 0.006(3) C71 0.078(5) 0.071(4) 0.037(3) 0.013(3) 0.008(3) 0.001(4) F43 0.110(5) 0.082(3) 0.040(2) 0.012(2) -0.003(2) -0.012(3) F44 0.098(4) 0.120(5) 0.061(3) 0.033(3) 0.017(3) 0.038(4) F45 0.106(4) 0.063(3) 0.067(3) 0.013(3) -0.001(3) -0.009(3) C72 0.078(5) 0.065(4) 0.060(4) -0.018(3) 0.029(4) -0.007(4) F46 0.150(7) 0.073(3) 0.060(3) -0.019(3) 0.017(3) 0.006(4) F47 0.107(5) 0.062(3) 0.077(4) -0.013(3) 0.028(3) 0.009(3) F48 0.090(4) 0.082(4) 0.154(7) -0.051(4) 0.056(4) -0.014(3) C80 0.109(7) 0.066(5) 0.069(5) -0.013(4) 0.039(5) -0.010(4) F49 0.199(10) 0.112(6) 0.133(7) -0.045(5) 0.113(7) -0.067(6) F50 0.162(8) 0.149(8) 0.070(4) -0.016(5) 0.021(4) 0.020(6) F51 0.150(7) 0.070(3) 0.104(5) -0.021(3) 0.052(5) 0.009(4) C81 0.132(8) 0.049(4) 0.075(5) 0.016(4) 0.030(5) 0.024(4) F52 0.227(11) 0.078(4) 0.071(4) 0.024(3) 0.030(5) 0.046(5) F53 0.168(8) 0.104(6) 0.134(7) 0.050(5) 0.041(6) -0.024(5) F54 0.181(9) 0.088(5) 0.109(6) 0.029(4) 0.050(6) 0.069(6) C89 0.066(4) 0.066(4) 0.049(4) 0.000(3) 0.010(3) -0.008(3) F55 0.066(3) 0.093(4) 0.066(3) -0.008(3) -0.002(2) 0.000(3) F56 0.071(3) 0.068(3) 0.068(3) -0.012(2) 0.010(2) 0.000(2) F57 0.105(5) 0.087(4) 0.066(3) -0.005(3) 0.021(3) -0.036(3) C90 0.114(7) 0.092(6) 0.047(4) 0.001(4) 0.034(4) -0.016(5) F58 0.163(11) 0.094(5) 0.056(4) -0.020(4) 0.054(6) -0.023(6) F59 0.125(7) 0.132(8) 0.069(5) -0.013(5) 0.063(5) -0.025(6) F60 0.160(10) 0.155(10) 0.045(4) 0.013(6) 0.030(5) 0.039(8) F58A 0.16(2) 0.100(11) 0.032(11) -0.001(8) 0.044(14) -0.028(11) F59A 0.132(12) 0.16(2) 0.024(9) 0.000(13) 0.034(8) -0.030(12) F60A 0.128(16) 0.122(15) 0.070(18) -0.019(13) 0.039(14) -0.009(13) C98 0.059(4) 0.071(4) 0.062(4) -0.009(4) 0.013(3) 0.001(3) F61 0.107(6) 0.078(5) 0.062(4) -0.013(4) 0.015(4) 0.024(4) F62 0.103(5) 0.094(4) 0.086(4) -0.019(3) 0.039(4) -0.022(4) F63 0.068(4) 0.096(8) 0.062(6) -0.011(6) 0.008(4) -0.019(4) F61A 0.081(13) 0.10(3) 0.045(16) -0.02(2) 0.025(11) -0.021(15) F63A 0.090(12) 0.10(2) 0.14(3) 0.00(2) 0.051(15) 0.014(12) C99 0.061(4) 0.054(4) 0.071(5) 0.005(3) 0.017(3) 0.001(3) F64 0.062(3) 0.066(3) 0.121(5) -0.001(3) 0.029(3) 0.006(2) F65 0.086(4) 0.062(3) 0.128(6) -0.029(3) -0.004(4) 0.013(3) F66 0.089(4) 0.096(4) 0.091(4) 0.028(3) 0.030(3) 0.038(4) C107 0.077(6) 0.076(5) 0.116(7) 0.017(5) 0.039(5) 0.023(4) F67 0.076(6) 0.096(7) 0.235(14) -0.015(8) 0.014(6) 0.040(5) F68 0.097(6) 0.100(6) 0.110(7) -0.020(5) 0.029(5) -0.003(5) F69 0.197(17) 0.114(11) 0.131(9) 0.030(8) 0.081(9) 0.083(11) F67A 0.098(16) 0.084(17) 0.109(14) -0.014(12) 0.033(12) 0.026(12) F68A 0.098(17) 0.082(13) 0.105(18) -0.002(12) 0.041(13) 0.012(12) F69A 0.13(2) 0.087(12) 0.17(3) 0.009(12) 0.042(18) 0.032(12) C108 0.154(9) 0.063(5) 0.083(6) 0.020(4) -0.038(6) -0.003(5) F70 0.155(11) 0.091(6) 0.064(6) 0.014(4) -0.063(7) 0.001(6) F71 0.183(12) 0.088(6) 0.073(6) 0.038(5) -0.045(8) -0.017(7) F72 0.141(9) 0.118(9) 0.111(9) 0.024(7) -0.070(7) -0.005(6) F70A 0.123(13) 0.041(9) 0.056(12) 0.015(9) -0.016(10) -0.005(9) F71A 0.123(15) 0.069(11) 0.042(11) 0.026(9) -0.040(11) 0.003(11) F72A 0.14(2) 0.073(11) 0.044(15) 0.008(9) -0.058(14) 0.011(12) C1 0.061(4) 0.045(3) 0.044(3) 0.002(3) 0.013(3) 0.003(3) C2 0.062(4) 0.040(3) 0.050(4) -0.003(3) 0.009(3) -0.007(3) C3 0.059(4) 0.051(4) 0.052(4) -0.002(3) 0.009(3) 0.000(3) C4 0.066(5) 0.055(4) 0.060(5) -0.022(4) 0.007(4) -0.001(3) C5 0.065(5) 0.045(3) 0.065(5) -0.004(3) 0.022(4) -0.007(3) C6 0.079(6) 0.048(4) 0.074(6) 0.001(4) 0.018(4) 0.002(4) C7 0.078(5) 0.042(3) 0.054(4) 0.007(3) 0.022(4) 0.008(3) C10 0.084(6) 0.042(3) 0.041(4) 0.001(3) 0.022(3) -0.007(3) C11 0.059(4) 0.051(3) 0.035(3) 0.006(3) 0.012(3) 0.000(3) C12 0.063(5) 0.070(5) 0.042(4) -0.001(3) 0.015(3) -0.006(4) C13 0.063(5) 0.079(5) 0.044(4) 0.006(4) 0.012(3) -0.016(4) C14 0.071(6) 0.070(5) 0.062(5) 0.016(4) 0.013(4) -0.017(4) C15 0.063(5) 0.057(4) 0.059(5) 0.007(4) 0.007(4) -0.007(4) C16 0.061(4) 0.050(3) 0.043(4) 0.005(3) 0.012(3) 0.003(3) C19 0.049(4) 0.050(3) 0.040(3) 0.004(3) 0.013(3) 0.011(3) C20 0.045(4) 0.052(3) 0.049(4) -0.006(3) 0.015(3) -0.001(3) C21 0.043(3) 0.052(3) 0.045(3) -0.007(3) 0.009(3) -0.002(3) C22 0.048(4) 0.061(4) 0.052(4) -0.013(3) 0.019(3) 0.001(3) C23 0.045(4) 0.057(4) 0.047(4) -0.008(3) 0.010(3) 0.002(3) C24 0.051(4) 0.047(3) 0.052(4) -0.008(3) 0.006(3) -0.001(3) C25 0.050(4) 0.045(3) 0.048(4) -0.004(3) 0.011(3) 0.000(3) C28 0.055(4) 0.062(4) 0.055(4) -0.008(3) 0.019(3) -0.007(3) C29 0.051(4) 0.059(4) 0.066(5) 0.002(4) 0.009(3) -0.004(3) C30 0.052(4) 0.062(4) 0.062(5) -0.007(4) 0.018(3) -0.007(3) C31 0.058(5) 0.060(4) 0.066(5) -0.002(4) 0.011(4) -0.007(4) C32 0.054(4) 0.070(5) 0.065(5) 0.005(4) 0.004(3) -0.002(4) C33 0.052(4) 0.071(5) 0.054(4) -0.011(4) 0.012(3) -0.005(4) C34 0.043(4) 0.074(5) 0.062(5) 0.003(4) 0.012(3) 0.000(3) C37 0.075(5) 0.055(4) 0.031(3) -0.001(3) 0.007(3) 0.010(3) C38 0.057(4) 0.053(3) 0.032(3) 0.000(3) 0.008(3) -0.001(3) C39 0.048(4) 0.060(4) 0.043(4) -0.003(3) 0.006(3) 0.000(3) C40 0.058(4) 0.073(5) 0.036(3) 0.002(3) 0.007(3) -0.006(4) C41 0.059(4) 0.075(5) 0.038(3) -0.009(3) 0.010(3) -0.004(4) C42 0.050(4) 0.069(4) 0.046(4) -0.014(3) 0.011(3) -0.004(3) C43 0.059(4) 0.052(4) 0.039(3) -0.009(3) 0.010(3) -0.008(3) C46 0.052(4) 0.050(3) 0.041(3) 0.001(3) 0.009(3) 0.011(3) C47 0.045(4) 0.050(3) 0.050(4) -0.005(3) 0.014(3) 0.001(3) C48 0.047(4) 0.054(3) 0.044(3) -0.004(3) 0.012(3) -0.003(3) C49 0.049(4) 0.057(4) 0.051(4) -0.014(3) 0.017(3) -0.001(3) C50 0.048(4) 0.059(4) 0.064(5) -0.015(4) 0.016(3) -0.001(3) C51 0.041(3) 0.050(3) 0.067(5) -0.008(3) 0.009(3) 0.000(3) C52 0.047(4) 0.050(3) 0.056(4) -0.006(3) 0.008(3) 0.002(3) C55 0.055(4) 0.046(3) 0.041(3) 0.008(3) 0.004(3) -0.002(3) C56 0.061(4) 0.049(3) 0.043(4) 0.016(3) -0.002(3) 0.003(3) C57 0.053(4) 0.053(4) 0.060(4) 0.008(3) 0.002(3) 0.004(3) C58 0.056(4) 0.059(4) 0.068(5) 0.005(4) 0.005(4) 0.000(3) C59 0.057(5) 0.066(5) 0.071(5) 0.017(4) -0.008(4) -0.002(4) C60 0.055(4) 0.076(5) 0.056(4) 0.022(4) -0.007(3) -0.012(4) C61 0.067(5) 0.060(4) 0.049(4) 0.021(3) -0.008(3) -0.009(4) C64 0.076(5) 0.039(3) 0.033(3) -0.002(3) 0.006(3) 0.000(3) C65 0.061(4) 0.043(3) 0.029(3) -0.004(2) 0.004(3) -0.006(3) C66 0.054(4) 0.052(3) 0.042(4) 0.006(3) 0.008(3) -0.008(3) C67 0.067(5) 0.062(4) 0.038(3) 0.005(3) 0.005(3) -0.013(4) C68 0.068(5) 0.066(4) 0.033(3) -0.002(3) 0.010(3) -0.010(4) C69 0.067(5) 0.052(4) 0.047(4) -0.009(3) 0.014(3) -0.011(3) C70 0.058(4) 0.048(3) 0.038(3) -0.007(3) 0.009(3) -0.003(3) C73 0.055(4) 0.040(3) 0.035(3) 0.005(2) 0.006(2) 0.007(3) C74 0.048(4) 0.046(3) 0.049(4) -0.002(3) 0.006(3) 0.002(3) C75 0.066(5) 0.043(3) 0.052(4) -0.003(3) 0.015(3) -0.006(3) C76 0.077(5) 0.047(4) 0.057(4) -0.008(3) 0.027(4) -0.004(4) C77 0.063(5) 0.046(3) 0.061(4) -0.010(3) 0.012(3) 0.002(3) C78 0.071(5) 0.052(4) 0.050(4) 0.002(3) 0.005(3) 0.009(3) C79 0.067(5) 0.046(3) 0.044(4) 0.000(3) 0.012(3) 0.005(3) C82 0.082(6) 0.054(4) 0.042(4) 0.000(3) 0.032(4) -0.002(4) C83 0.054(4) 0.052(3) 0.035(3) 0.001(3) 0.017(3) 0.005(3) C84 0.050(4) 0.056(4) 0.043(3) 0.006(3) 0.013(3) 0.001(3) C85 0.059(4) 0.056(4) 0.041(4) 0.001(3) 0.016(3) 0.001(3) C86 0.080(6) 0.071(5) 0.048(4) 0.003(4) 0.021(4) -0.016(4) C87 0.080(6) 0.068(5) 0.034(3) -0.001(3) 0.020(3) -0.007(4) C88 0.074(5) 0.054(4) 0.037(3) 0.000(3) 0.020(3) -0.002(3) C91 0.056(4) 0.057(4) 0.058(4) 0.000(3) 0.015(3) 0.002(3) C92 0.058(4) 0.056(4) 0.059(4) -0.004(3) 0.012(3) -0.012(3) C93 0.059(4) 0.052(4) 0.056(4) 0.001(3) 0.007(3) -0.006(3) C94 0.061(5) 0.050(4) 0.060(5) 0.002(3) 0.011(3) -0.002(3) C95 0.054(4) 0.055(4) 0.057(4) -0.003(3) 0.004(3) -0.012(3) C96 0.052(4) 0.059(4) 0.060(4) -0.002(4) 0.002(3) -0.005(3) C97 0.047(4) 0.050(4) 0.069(5) -0.001(3) 0.010(3) 0.000(3) C100 0.059(4) 0.060(4) 0.034(3) 0.010(3) 0.002(3) 0.006(3) C101 0.042(3) 0.054(4) 0.049(4) 0.009(3) 0.004(3) 0.003(3) C102 0.078(6) 0.057(4) 0.055(5) 0.014(4) -0.015(4) -0.008(4) C103 0.088(7) 0.056(4) 0.078(6) 0.027(5) -0.022(5) -0.006(4) C104 0.056(5) 0.074(6) 0.104(8) 0.035(6) -0.008(5) 0.009(4) C105 0.052(4) 0.065(5) 0.089(6) 0.025(5) 0.020(4) 0.013(4) C106 0.046(4) 0.068(5) 0.060(4) 0.014(4) 0.011(3) 0.007(3) O200 0.060(3) 0.041(2) 0.034(2) -0.0026(18) 0.0030(19) -0.001(2) O201 0.040(2) 0.045(2) 0.045(2) -0.0032(19) 0.0156(18) -0.0028(18) O202 0.041(2) 0.038(2) 0.048(2) 0.0066(19) 0.0044(18) -0.0051(17) O203 0.043(2) 0.044(2) 0.045(2) -0.0046(19) 0.0137(18) 0.0039(18) O204 0.044(2) 0.049(2) 0.033(2) 0.0060(18) 0.0111(17) -0.0002(18) O205 0.043(2) 0.0354(19) 0.038(2) 0.0029(17) 0.0072(16) -0.0032(17) O206 0.042(2) 0.045(2) 0.048(3) 0.008(2) 0.0025(19) -0.0066(19) O207 0.046(2) 0.041(2) 0.036(2) 0.0010(17) 0.0070(17) -0.0046(18) O208 0.048(2) 0.052(2) 0.029(2) 0.0011(18) 0.0111(17) -0.0042(19) O209 0.051(3) 0.043(2) 0.035(2) 0.0061(18) -0.0004(18) -0.0052(19) O300 0.044(2) 0.040(2) 0.040(2) 0.0017(18) 0.0025(18) -0.0027(17) O301 0.062(3) 0.038(2) 0.028(2) -0.0047(17) 0.0044(18) 0.0030(19) B200 0.046(4) 0.038(3) 0.028(3) 0.004(3) 0.006(2) -0.004(3) B201 0.043(3) 0.041(3) 0.031(3) 0.000(3) 0.008(2) -0.003(3) B202 0.053(4) 0.039(3) 0.027(3) -0.003(2) 0.012(3) -0.001(3) B203 0.043(3) 0.037(3) 0.030(3) 0.000(2) 0.005(2) -0.005(3) B204 0.039(3) 0.045(3) 0.035(3) -0.002(3) 0.006(2) -0.004(3) B205 0.033(3) 0.048(3) 0.036(3) 0.001(3) 0.008(2) 0.001(3) B206 0.036(3) 0.040(3) 0.037(3) 0.002(3) 0.011(2) 0.004(3) B207 0.045(4) 0.041(3) 0.030(3) -0.002(3) 0.010(2) -0.002(3) B208 0.043(3) 0.039(3) 0.034(3) 0.005(3) 0.012(3) -0.004(3) B209 0.036(3) 0.048(3) 0.027(3) 0.003(3) 0.006(2) -0.002(3) B300 0.045(4) 0.038(3) 0.033(3) 0.001(3) 0.003(3) -0.003(3) B301 0.045(4) 0.040(3) 0.029(3) -0.001(3) 0.008(3) 0.000(3) C207 0.061(4) 0.066(4) 0.058(4) -0.020(3) 0.014(3) -0.004(3) F200 0.075(4) 0.097(4) 0.148(7) -0.069(5) 0.056(4) -0.026(3) F201 0.100(4) 0.068(3) 0.054(3) -0.024(2) 0.019(3) -0.008(3) F202 0.097(4) 0.075(3) 0.064(3) -0.012(3) 0.011(3) 0.027(3) C208 0.098(6) 0.067(4) 0.038(4) -0.001(3) 0.004(3) 0.013(4) F203 0.105(5) 0.122(6) 0.062(3) 0.021(3) 0.011(3) 0.049(4) F204 0.144(6) 0.066(3) 0.081(4) 0.009(3) -0.022(4) 0.001(4) F205 0.112(5) 0.077(3) 0.040(2) 0.005(2) -0.003(2) 0.006(3) C216 0.064(4) 0.077(5) 0.038(3) -0.008(3) 0.010(3) -0.007(3) F206 0.094(4) 0.122(5) 0.036(2) -0.005(3) 0.014(2) -0.037(4) F207 0.087(4) 0.087(4) 0.066(3) -0.032(3) 0.012(3) -0.001(3) F208 0.062(3) 0.090(3) 0.044(2) -0.005(2) 0.0020(19) -0.010(2) C217 0.047(4) 0.061(4) 0.047(3) -0.005(3) 0.013(3) -0.004(3) F209 0.051(3) 0.062(3) 0.141(6) -0.020(3) 0.028(3) -0.007(2) F210 0.077(3) 0.060(3) 0.083(4) 0.011(3) -0.004(3) -0.019(2) F211 0.070(3) 0.089(4) 0.061(3) -0.020(3) 0.018(2) -0.021(3) C225 0.053(4) 0.069(4) 0.061(4) -0.003(3) 0.012(3) -0.023(3) F212 0.058(8) 0.100(10) 0.057(5) -0.004(5) 0.015(4) -0.039(7) F213 0.063(6) 0.052(4) 0.068(9) -0.005(5) 0.015(7) -0.021(4) F214 0.051(3) 0.073(3) 0.092(4) -0.006(3) 0.015(2) -0.010(2) F312 0.061(11) 0.090(12) 0.055(6) -0.001(6) 0.016(6) -0.021(7) F313 0.068(9) 0.064(6) 0.084(16) 0.006(7) 0.018(12) -0.015(5) C226 0.084(5) 0.070(4) 0.043(4) -0.009(3) 0.016(3) -0.014(4) F215 0.083(6) 0.087(11) 0.045(6) -0.009(8) 0.020(4) -0.021(6) F216 0.126(12) 0.071(6) 0.057(7) 0.010(5) 0.021(9) 0.011(7) F217 0.093(8) 0.076(8) 0.045(5) -0.012(6) 0.007(5) -0.015(6) F315 0.156(18) 0.071(7) 0.042(7) -0.001(5) 0.019(12) -0.023(8) F316 0.104(9) 0.099(14) 0.043(7) -0.007(9) 0.007(7) -0.021(8) F317 0.107(9) 0.058(9) 0.067(10) -0.018(8) 0.033(8) -0.014(7) C234 0.071(5) 0.062(4) 0.046(4) -0.006(3) 0.026(3) -0.015(3) F218 0.148(7) 0.081(4) 0.072(4) -0.025(3) 0.008(4) 0.019(4) F219 0.078(3) 0.116(5) 0.048(3) -0.002(3) 0.010(2) -0.030(3) F220 0.101(4) 0.080(3) 0.047(2) 0.000(2) 0.026(3) -0.018(3) C235 0.052(4) 0.052(3) 0.065(4) 0.004(3) 0.013(3) -0.001(3) F221 0.045(3) 0.071(3) 0.128(5) -0.010(3) 0.014(3) -0.002(2) F222 0.087(4) 0.085(4) 0.078(4) 0.017(3) 0.004(3) -0.029(3) F223 0.075(4) 0.086(4) 0.086(4) -0.021(3) 0.025(3) -0.020(3) C243 0.084(5) 0.062(4) 0.046(4) 0.004(3) 0.023(3) 0.007(3) F224 0.132(14) 0.070(6) 0.041(6) 0.012(4) 0.025(9) -0.005(7) F225 0.102(8) 0.071(7) 0.060(7) -0.016(6) 0.023(7) 0.008(6) F226 0.087(6) 0.131(12) 0.035(5) 0.012(8) 0.011(4) -0.008(6) F324 0.130(12) 0.083(9) 0.043(7) -0.003(8) 0.015(8) -0.011(8) F325 0.103(9) 0.110(14) 0.036(7) -0.003(10) 0.025(7) 0.033(8) F326 0.113(14) 0.064(7) 0.047(8) 0.014(6) 0.015(10) 0.026(7) C244 0.075(5) 0.061(4) 0.048(4) 0.015(3) 0.000(3) -0.017(3) F227 0.107(5) 0.062(3) 0.114(5) -0.016(3) -0.023(4) 0.000(3) F228 0.101(5) 0.127(6) 0.078(4) 0.007(4) 0.015(3) -0.062(5) F229 0.083(4) 0.070(3) 0.063(3) 0.014(2) -0.007(2) -0.020(3) C252 0.065(5) 0.053(4) 0.058(4) -0.006(3) 0.013(3) -0.013(3) F230 0.058(3) 0.093(4) 0.087(4) -0.024(3) 0.006(3) 0.000(3) F231 0.081(4) 0.174(8) 0.056(3) 0.001(4) 0.002(3) -0.044(5) F232 0.072(4) 0.064(3) 0.162(7) 0.007(4) 0.002(4) -0.022(3) C253 0.074(5) 0.041(3) 0.081(5) 0.010(3) 0.022(4) 0.004(3) F233 0.126(6) 0.044(3) 0.150(7) 0.013(3) -0.035(5) -0.005(3) F234 0.110(5) 0.103(5) 0.078(4) 0.007(3) 0.003(3) 0.047(4) F235 0.087(4) 0.086(4) 0.176(8) 0.046(5) 0.045(5) 0.035(4) C261 0.056(4) 0.051(4) 0.074(5) -0.001(3) 0.013(3) -0.011(3) F236 0.088(4) 0.105(5) 0.093(4) -0.018(3) 0.040(3) -0.047(4) F237 0.047(3) 0.086(4) 0.151(6) 0.033(4) 0.005(3) -0.020(3) F238 0.070(3) 0.048(2) 0.101(4) 0.004(2) 0.018(3) -0.010(2) C262 0.071(5) 0.057(4) 0.043(4) -0.011(3) 0.003(3) -0.005(3) F239 0.105(5) 0.095(4) 0.063(3) 0.001(3) 0.035(3) 0.014(4) F240 0.096(4) 0.124(6) 0.064(3) 0.007(4) -0.019(3) -0.040(4) F241 0.128(5) 0.060(3) 0.049(3) 0.000(2) 0.022(3) -0.011(3) C270 0.080(6) 0.050(4) 0.064(5) -0.014(3) 0.007(4) -0.011(3) F242 0.095(5) 0.051(3) 0.189(9) -0.015(4) -0.006(5) -0.022(3) F243 0.072(3) 0.072(3) 0.073(3) -0.012(3) 0.008(2) -0.009(3) F244 0.101(5) 0.167(8) 0.059(3) -0.013(4) -0.003(3) -0.040(5) C271 0.092(6) 0.045(4) 0.087(5) 0.011(4) 0.034(4) 0.013(4) F245 0.122(5) 0.044(2) 0.084(4) 0.007(2) 0.022(3) -0.002(3) F246 0.121(6) 0.081(4) 0.156(7) 0.048(4) 0.080(6) 0.045(4) F247 0.085(4) 0.058(3) 0.100(4) 0.014(3) 0.006(3) 0.010(3) C279 0.070(4) 0.074(4) 0.036(3) 0.001(3) 0.015(3) -0.016(3) F248 0.124(11) 0.075(5) 0.041(6) -0.007(4) 0.019(7) -0.009(6) F249 0.079(6) 0.102(10) 0.044(6) 0.012(8) 0.027(5) -0.023(6) F250 0.077(6) 0.135(11) 0.039(5) 0.001(8) 0.008(5) 0.011(7) F348 0.123(13) 0.088(8) 0.040(7) 0.009(7) 0.002(9) 0.012(8) F349 0.121(13) 0.109(10) 0.039(7) -0.009(8) 0.009(9) -0.051(10) F350 0.079(7) 0.116(15) 0.042(9) -0.005(12) 0.017(5) -0.004(7) C288 0.062(4) 0.058(4) 0.066(5) -0.001(3) 0.010(3) 0.003(3) F251 0.077(3) 0.075(3) 0.054(3) -0.009(2) 0.008(2) 0.004(3) F252 0.127(6) 0.063(3) 0.077(4) -0.010(3) 0.026(4) -0.022(3) F253 0.072(3) 0.081(4) 0.104(5) -0.022(3) 0.008(3) 0.013(3) C289 0.059(4) 0.064(4) 0.051(4) 0.010(3) -0.005(3) -0.002(3) F254 0.064(3) 0.076(3) 0.059(3) 0.012(2) -0.006(2) 0.003(2) F255 0.079(4) 0.077(3) 0.067(3) 0.014(3) -0.015(3) -0.021(3) F256 0.076(3) 0.096(4) 0.043(2) -0.002(2) -0.007(2) 0.000(3) C298 0.066(4) 0.051(4) 0.079(5) -0.007(3) 0.006(3) 0.014(3) F257 0.103(8) 0.060(6) 0.107(8) -0.028(6) -0.005(6) 0.016(5) F258 0.069(6) 0.113(11) 0.081(8) -0.031(7) 0.013(5) 0.014(6) F259 0.22(2) 0.047(5) 0.101(9) -0.003(5) 0.064(11) -0.003(8) F357 0.073(7) 0.040(5) 0.070(6) -0.013(4) -0.008(5) 0.012(5) F358 0.060(6) 0.065(8) 0.157(15) -0.051(9) -0.019(7) 0.005(5) F359 0.113(11) 0.079(8) 0.064(8) -0.011(6) 0.018(8) 0.026(9) C296 0.113(9) 0.092(8) 0.038(6) 0.021(6) -0.030(6) -0.030(7) F260 0.182(9) 0.167(8) 0.071(4) -0.027(5) -0.009(5) -0.049(6) F261 0.170(8) 0.093(4) 0.101(5) 0.027(4) -0.071(5) -0.024(4) F262 0.103(8) 0.086(6) 0.064(6) 0.008(5) -0.031(5) -0.020(6) C396 0.178(13) 0.128(13) 0.066(12) 0.005(9) -0.049(9) -0.016(9) F362 0.184(15) 0.110(11) 0.044(6) -0.009(7) -0.026(8) -0.005(10) C306 0.060(4) 0.054(4) 0.053(4) -0.015(3) 0.010(3) 0.009(3) F263 0.128(6) 0.068(3) 0.058(3) -0.008(2) 0.025(3) 0.031(3) F264 0.068(3) 0.081(3) 0.123(5) -0.047(4) 0.032(3) -0.002(3) F265 0.094(4) 0.065(3) 0.049(2) -0.021(2) 0.018(2) 0.003(3) C307 0.074(5) 0.070(4) 0.037(3) 0.002(3) -0.001(3) 0.006(4) F266 0.116(5) 0.075(3) 0.037(2) 0.006(2) -0.002(2) 0.011(3) F267 0.119(5) 0.064(3) 0.064(3) 0.008(3) -0.013(3) 0.000(3) F268 0.093(4) 0.119(5) 0.075(4) 0.034(4) 0.023(3) 0.043(4) C280 0.075(5) 0.056(4) 0.047(4) 0.001(3) 0.015(3) -0.012(3) F269 0.096(4) 0.065(3) 0.077(3) -0.006(3) -0.017(3) -0.012(3) F270 0.143(7) 0.104(5) 0.070(4) -0.007(3) 0.031(4) -0.070(5) F271 0.098(5) 0.068(3) 0.112(5) -0.033(3) -0.009(4) 0.004(3) C200 0.061(4) 0.045(3) 0.035(3) 0.000(3) 0.008(3) -0.002(3) C201 0.052(4) 0.041(3) 0.035(3) -0.006(2) 0.007(2) -0.006(3) C202 0.048(3) 0.048(3) 0.040(3) -0.006(3) 0.005(2) -0.005(3) C203 0.056(4) 0.055(4) 0.041(3) -0.012(3) 0.011(3) -0.013(3) C204 0.065(4) 0.058(4) 0.033(3) -0.003(3) 0.005(3) -0.013(3) C205 0.065(5) 0.057(4) 0.037(3) -0.003(3) 0.004(3) -0.001(3) C206 0.054(4) 0.049(3) 0.036(3) -0.004(3) 0.009(3) -0.005(3) C209 0.047(4) 0.052(3) 0.039(3) 0.008(3) 0.013(3) 0.005(3) C210 0.044(3) 0.042(3) 0.044(3) 0.004(3) 0.017(3) 0.002(2) C211 0.048(4) 0.052(3) 0.043(3) 0.000(3) 0.016(3) -0.001(3) C212 0.051(4) 0.060(4) 0.037(3) -0.007(3) 0.012(3) -0.007(3) C213 0.047(3) 0.055(3) 0.039(3) 0.001(3) 0.018(3) 0.002(3) C214 0.041(3) 0.049(3) 0.046(3) -0.003(3) 0.015(3) -0.001(3) C215 0.045(3) 0.051(3) 0.038(3) 0.000(3) 0.007(2) 0.004(3) C218 0.043(3) 0.040(3) 0.052(4) 0.005(3) 0.010(3) -0.007(3) C219 0.042(3) 0.040(3) 0.051(4) -0.003(3) 0.013(3) -0.008(3) C220 0.048(4) 0.043(3) 0.045(3) 0.001(3) 0.016(3) -0.011(3) C221 0.047(4) 0.048(3) 0.051(4) -0.004(3) 0.011(3) -0.009(3) C222 0.059(4) 0.059(4) 0.048(4) -0.015(3) 0.009(3) -0.012(3) C223 0.065(5) 0.048(3) 0.045(4) -0.002(3) 0.012(3) -0.007(3) C224 0.053(4) 0.041(3) 0.047(4) -0.004(3) 0.013(3) -0.008(3) C227 0.038(3) 0.057(4) 0.048(4) 0.006(3) 0.015(3) 0.008(3) C228 0.042(3) 0.056(3) 0.044(3) 0.000(3) 0.011(3) 0.005(3) C229 0.051(4) 0.054(3) 0.038(3) -0.002(3) 0.016(3) -0.004(3) C230 0.058(4) 0.059(4) 0.045(4) -0.002(3) 0.022(3) -0.002(3) C231 0.053(4) 0.063(4) 0.050(4) 0.003(3) 0.021(3) 0.004(3) C232 0.040(3) 0.062(4) 0.056(4) 0.000(3) 0.014(3) 0.000(3) C233 0.039(3) 0.062(4) 0.047(4) 0.004(3) 0.011(3) 0.003(3) C236 0.052(4) 0.049(3) 0.033(3) 0.003(3) 0.011(3) -0.004(3) C237 0.054(4) 0.047(3) 0.037(3) 0.006(3) 0.016(3) 0.001(3) C238 0.060(4) 0.052(3) 0.035(3) -0.001(3) 0.015(3) 0.000(3) C239 0.066(5) 0.050(3) 0.041(4) 0.010(3) 0.018(3) 0.004(3) C240 0.057(4) 0.051(4) 0.052(4) 0.015(3) 0.015(3) 0.001(3) C241 0.049(4) 0.050(3) 0.053(4) 0.013(3) 0.011(3) -0.004(3) C242 0.048(3) 0.053(3) 0.032(3) 0.007(3) 0.010(2) -0.001(3) C245 0.046(4) 0.043(3) 0.063(4) 0.015(3) -0.005(3) -0.006(3) C246 0.050(4) 0.041(3) 0.046(3) 0.000(3) 0.013(3) -0.001(3) C247 0.053(4) 0.043(3) 0.049(4) 0.001(3) 0.013(3) 0.000(3) C248 0.064(5) 0.041(3) 0.054(4) 0.001(3) 0.010(3) 0.001(3) C249 0.064(5) 0.045(3) 0.061(4) -0.002(3) 0.019(3) -0.003(3) C250 0.060(4) 0.044(3) 0.045(3) -0.006(3) 0.015(3) -0.005(3) C251 0.055(4) 0.049(3) 0.043(3) -0.008(3) 0.012(3) -0.011(3) C254 0.040(3) 0.050(3) 0.048(4) 0.009(3) 0.006(3) -0.006(3) C255 0.042(3) 0.039(3) 0.053(4) 0.001(3) 0.008(3) -0.001(2) C256 0.043(3) 0.045(3) 0.052(4) -0.003(3) 0.015(3) -0.004(3) C257 0.055(4) 0.046(3) 0.051(4) -0.009(3) 0.009(3) -0.003(3) C258 0.052(4) 0.046(3) 0.065(5) -0.005(3) 0.009(3) -0.007(3) C259 0.042(3) 0.046(3) 0.065(4) -0.007(3) 0.009(3) -0.005(3) C260 0.044(3) 0.049(3) 0.053(4) 0.004(3) 0.012(3) -0.002(3) C263 0.055(4) 0.038(3) 0.050(4) 0.004(3) 0.009(3) 0.001(3) C264 0.061(4) 0.042(3) 0.041(3) -0.002(3) 0.015(3) 0.000(3) C265 0.065(5) 0.044(3) 0.060(4) 0.011(3) 0.020(4) 0.007(3) C266 0.073(5) 0.041(3) 0.060(4) 0.002(3) 0.026(4) 0.002(3) C267 0.083(6) 0.037(3) 0.070(5) -0.004(3) 0.033(4) -0.006(3) C268 0.072(5) 0.046(4) 0.065(5) -0.011(3) 0.020(4) -0.008(3) C269 0.065(4) 0.038(3) 0.048(4) -0.005(3) 0.008(3) 0.000(3) C272 0.053(4) 0.056(4) 0.033(3) -0.001(3) 0.011(3) -0.011(3) C273 0.051(4) 0.047(3) 0.035(3) 0.005(3) 0.015(3) -0.003(3) C274 0.059(4) 0.045(3) 0.042(3) 0.006(3) 0.015(3) -0.008(3) C275 0.062(4) 0.057(4) 0.039(3) 0.004(3) 0.014(3) -0.006(3) C276 0.062(4) 0.066(4) 0.038(3) 0.012(3) 0.014(3) -0.010(4) C277 0.061(4) 0.066(4) 0.037(4) 0.008(3) 0.017(3) -0.003(3) C278 0.060(4) 0.052(3) 0.034(3) 0.004(3) 0.014(3) -0.006(3) C281 0.050(4) 0.045(3) 0.038(3) 0.001(3) -0.003(3) 0.000(3) C282 0.043(3) 0.047(3) 0.044(3) 0.006(3) 0.008(3) -0.010(3) C283 0.048(4) 0.049(3) 0.042(3) 0.008(3) 0.003(3) -0.005(3) C284 0.053(4) 0.059(4) 0.047(4) 0.011(3) 0.006(3) -0.006(3) C285 0.048(4) 0.054(4) 0.052(4) 0.013(3) 0.006(3) -0.005(3) C286 0.054(4) 0.048(3) 0.050(4) 0.008(3) 0.010(3) -0.006(3) C287 0.042(3) 0.057(4) 0.035(3) 0.005(3) 0.008(2) -0.001(3) C290 0.044(3) 0.041(3) 0.043(3) 0.003(3) -0.002(3) 0.001(3) C291 0.052(4) 0.042(3) 0.037(3) 0.006(3) 0.005(3) 0.002(3) C292 0.045(3) 0.047(3) 0.042(3) 0.001(3) 0.004(2) 0.002(3) C293 0.049(4) 0.046(3) 0.050(4) 0.005(3) 0.008(3) 0.002(3) C294 0.104(8) 0.051(4) 0.068(6) 0.011(4) -0.021(5) 0.014(5) C295 0.168(13) 0.061(5) 0.054(5) 0.005(4) -0.046(7) 0.033(7) C297 0.101(7) 0.045(3) 0.041(4) -0.003(3) -0.011(4) 0.019(4) C299 0.063(4) 0.038(3) 0.035(3) -0.007(2) 0.007(3) 0.002(3) C300 0.047(3) 0.051(3) 0.033(3) -0.007(3) 0.008(2) -0.003(3) C301 0.059(4) 0.048(3) 0.036(3) -0.006(3) 0.010(3) 0.003(3) C302 0.063(4) 0.058(4) 0.031(3) -0.001(3) 0.009(3) 0.001(3) C303 0.055(4) 0.068(4) 0.029(3) -0.005(3) 0.012(3) 0.001(3) C304 0.048(4) 0.051(3) 0.045(4) -0.015(3) 0.012(3) -0.002(3) C305 0.049(3) 0.048(3) 0.039(3) -0.009(3) 0.007(2) 0.002(3) N400 0.061(4) 0.038(3) 0.064(4) 0.002(2) -0.001(3) 0.002(2) C400 0.065(4) 0.038(3) 0.065(4) 0.006(3) 0.000(3) 0.001(3) C401 0.077(5) 0.057(4) 0.059(4) 0.008(4) 0.001(4) 0.007(4) C402 0.074(5) 0.061(4) 0.067(5) 0.019(4) 0.008(4) 0.010(4) C403 0.119(10) 0.099(8) 0.079(7) 0.019(6) -0.001(6) 0.053(8) C404 0.064(4) 0.046(3) 0.063(4) 0.002(3) 0.009(3) 0.001(3) C405 0.072(5) 0.045(3) 0.045(4) -0.002(3) 0.011(3) -0.002(3) C406 0.068(5) 0.062(4) 0.044(4) 0.003(3) 0.016(3) -0.003(3) C407 0.070(5) 0.058(4) 0.054(4) 0.001(3) 0.011(3) -0.001(3) C408 0.056(4) 0.049(3) 0.075(5) 0.002(3) 0.010(3) -0.003(3) C409 0.073(6) 0.057(4) 0.131(9) 0.013(5) 0.036(6) -0.004(4) C410 0.089(7) 0.062(5) 0.140(10) -0.002(6) 0.063(7) -0.004(5) C411 0.10(2) 0.090(17) 0.16(3) 0.02(2) 0.08(2) 0.010(16) C421 0.061(9) 0.096(15) 0.057(10) 0.011(10) 0.030(8) -0.010(9) C412 0.081(6) 0.052(4) 0.079(5) 0.006(4) -0.023(4) -0.009(4) C413 0.127(9) 0.060(5) 0.074(6) -0.010(4) -0.027(5) 0.005(5) C414 0.114(13) 0.096(16) 0.052(9) -0.020(9) -0.012(9) 0.047(12) C415 0.100(14) 0.17(3) 0.084(16) -0.028(17) -0.024(11) 0.019(15) C424 0.150(19) 0.090(18) 0.083(14) -0.030(14) -0.042(14) 0.045(17) C425 0.19(3) 0.21(4) 0.15(3) -0.12(3) -0.11(3) 0.13(3) N500 0.075(5) 0.053(3) 0.092(5) -0.008(3) -0.003(4) 0.009(3) C500 0.076(5) 0.066(5) 0.073(5) 0.002(4) 0.017(4) 0.012(4) C501 0.065(8) 0.053(7) 0.045(6) 0.009(5) 0.025(6) 0.002(6) C502 0.081(10) 0.054(8) 0.053(8) 0.009(6) 0.024(7) 0.010(7) C503 0.083(11) 0.071(10) 0.076(11) 0.001(8) -0.009(9) 0.017(8) C504 0.109(9) 0.081(6) 0.101(7) -0.010(6) 0.013(6) 0.004(6) C505 0.124(10) 0.091(8) 0.112(9) 0.003(7) 0.019(7) -0.004(7) C506 0.093(12) 0.099(13) 0.079(10) 0.012(8) 0.010(8) 0.018(10) C507 0.086(13) 0.126(19) 0.094(15) 0.005(13) 0.035(12) 0.030(12) C508 0.082(6) 0.069(5) 0.087(6) -0.002(5) -0.003(5) 0.007(5) C509 0.112(13) 0.056(8) 0.085(9) 0.007(6) 0.003(7) -0.011(8) C510 0.134(17) 0.072(11) 0.097(12) 0.008(9) -0.019(11) -0.006(11) C511 0.21(4) 0.15(3) 0.114(15) -0.022(16) -0.004(17) -0.02(3) C512 0.107(9) 0.101(7) 0.133(11) 0.013(7) 0.000(8) -0.022(6) C513 0.082(7) 0.093(6) 0.085(7) -0.004(5) 0.017(5) -0.016(5) C514 0.067(9) 0.053(7) 0.106(15) 0.001(8) 0.008(8) 0.000(6) C515 0.069(10) 0.051(7) 0.070(11) 0.003(7) 0.005(7) -0.008(7) C601 0.055(10) 0.074(13) 0.088(12) 0.043(10) 0.041(8) 0.003(9) C602 0.083(16) 0.085(18) 0.14(2) 0.057(16) 0.051(15) 0.026(15) C603 0.17(4) 0.15(4) 0.19(4) 0.12(3) 0.07(3) 0.08(4) C606 0.14(2) 0.12(3) 0.12(2) -0.014(18) 0.04(2) -0.03(2) C607 0.18(5) 0.10(3) 0.13(2) -0.013(18) 0.04(2) 0.02(3) C609 0.13(2) 0.079(14) 0.21(3) 0.027(17) -0.06(2) -0.026(14) C610 0.14(2) 0.12(3) 0.19(3) 0.01(3) -0.05(2) 0.001(18) C611 0.13(3) 0.16(5) 0.19(3) 0.01(2) -0.06(2) 0.04(3) C614 0.085(15) 0.111(14) 0.051(10) -0.021(10) 0.035(10) -0.029(12) C615 0.075(16) 0.11(2) 0.049(11) -0.019(13) 0.018(10) -0.024(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C1 O1 B10 119.3(6) . . B5 O2 C10 121.2(6) . . C19 O3 B9 120.8(6) . . B4 O4 C28 121.0(6) . . B3 O5 C37 119.5(6) . . C46 O6 B2 119.7(6) . . C55 O7 B1 122.8(6) . . B6 O8 C64 121.1(6) . . C73 O9 B11 121.4(5) . . B8 O10 C82 121.8(6) . . B7 O11 C91 122.7(7) . . B12 O12 C100 119.7(6) . . O7 B1 B2 117.7(6) . . O7 B1 B10 121.3(6) . . B2 B1 B10 61.9(5) . . O7 B1 B5 124.7(6) . . B2 B1 B5 109.9(6) . . B10 B1 B5 60.7(5) . . O7 B1 B6 124.7(6) . . B2 B1 B6 106.8(5) . . B10 B1 B6 107.5(6) . . B5 B1 B6 59.5(4) . . O7 B1 B7 120.1(7) . . B2 B1 B7 59.8(4) . . B10 B1 B7 108.7(5) . . B5 B1 B7 107.0(5) . . B6 B1 B7 58.2(4) . . O6 B2 B1 125.8(6) . . O6 B2 B8 118.1(6) . . B1 B2 B8 110.0(5) . . O6 B2 B7 123.4(7) . . B1 B2 B7 62.3(4) . . B8 B2 B7 60.7(5) . . O6 B2 B10 122.7(7) . . B1 B2 B10 59.4(4) . . B8 B2 B10 106.7(6) . . B7 B2 B10 108.7(5) . . O6 B2 B3 117.1(6) . . B1 B2 B3 107.8(5) . . B8 B2 B3 59.4(4) . . B7 B2 B3 108.4(5) . . B10 B2 B3 58.9(4) . . O5 B3 B8 117.3(6) . . O5 B3 B10 127.8(6) . . B8 B3 B10 107.5(6) . . O5 B3 B4 123.4(7) . . B8 B3 B4 108.1(5) . . B10 B3 B4 59.2(5) . . O5 B3 B2 124.0(6) . . B8 B3 B2 59.1(5) . . B10 B3 B2 60.2(5) . . B4 B3 B2 107.3(5) . . O5 B3 B12 117.6(6) . . B8 B3 B12 59.5(4) . . B10 B3 B12 107.2(5) . . B4 B3 B12 60.5(4) . . B2 B3 B12 106.5(5) . . O4 B4 B10 114.2(6) . . O4 B4 B9 129.5(7) . . B10 B4 B9 107.3(6) . . O4 B4 B3 118.0(6) . . B10 B4 B3 59.6(4) . . B9 B4 B3 107.0(5) . . O4 B4 B5 121.0(6) . . B10 B4 B5 59.8(5) . . B9 B4 B5 59.7(4) . . B3 B4 B5 107.2(6) . . O4 B4 B12 127.8(7) . . B10 B4 B12 107.2(6) . . B9 B4 B12 58.7(4) . . B3 B4 B12 60.1(4) . . B5 B4 B12 106.5(5) . . O2 B5 B1 121.1(6) . . O2 B5 B6 125.9(6) . . B1 B5 B6 61.3(5) . . O2 B5 B10 117.9(6) . . B1 B5 B10 59.3(5) . . B6 B5 B10 107.9(5) . . O2 B5 B9 124.7(6) . . B1 B5 B9 108.9(5) . . B6 B5 B9 60.5(4) . . B10 B5 B9 106.5(5) . . O2 B5 B4 118.9(6) . . B1 B5 B4 107.6(5) . . B6 B5 B4 108.2(5) . . B10 B5 B4 59.1(4) . . B9 B5 B4 59.4(4) . . O8 B6 B11 127.5(6) . . O8 B6 B7 122.8(7) . . B11 B6 B7 60.3(4) . . O8 B6 B5 116.4(6) . . B11 B6 B5 108.2(5) . . B7 B6 B5 109.3(5) . . O8 B6 B9 123.4(6) . . B11 B6 B9 59.6(4) . . B7 B6 B9 108.3(5) . . B5 B6 B9 60.0(4) . . O8 B6 B1 117.5(6) . . B11 B6 B1 108.2(5) . . B7 B6 B1 61.3(4) . . B5 B6 B1 59.2(4) . . B9 B6 B1 106.8(5) . . O11 B7 B6 119.7(6) . . O11 B7 B11 115.9(7) . . B6 B7 B11 59.6(4) . . O11 B7 B2 127.3(7) . . B6 B7 B2 107.1(6) . . B11 B7 B2 107.5(6) . . O11 B7 B8 120.4(6) . . B6 B7 B8 107.7(6) . . B11 B7 B8 60.5(4) . . B2 B7 B8 59.4(5) . . O11 B7 B1 128.0(7) . . B6 B7 B1 60.5(4) . . B11 B7 B1 107.0(6) . . B2 B7 B1 57.9(4) . . B8 B7 B1 105.5(6) . . O10 B8 B2 125.4(6) . . O10 B8 B3 124.7(6) . . B2 B8 B3 61.5(5) . . O10 B8 B12 119.4(6) . . B2 B8 B12 109.7(6) . . B3 B8 B12 61.4(5) . . O10 B8 B11 117.8(6) . . B2 B8 B11 106.8(5) . . B3 B8 B11 107.9(5) . . B12 B8 B11 59.0(4) . . O10 B8 B7 119.8(6) . . B2 B8 B7 59.9(4) . . B3 B8 B7 109.5(5) . . B12 B8 B7 107.8(5) . . B11 B8 B7 59.1(4) . . O3 B9 B11 123.1(6) . . O3 B9 B12 124.7(6) . . B11 B9 B12 59.9(4) . . O3 B9 B4 121.6(7) . . B11 B9 B4 109.2(5) . . B12 B9 B4 61.9(4) . . O3 B9 B5 118.2(6) . . B11 B9 B5 107.4(6) . . B12 B9 B5 109.9(5) . . B4 B9 B5 60.9(4) . . O3 B9 B6 119.0(6) . . B11 B9 B6 59.1(4) . . B12 B9 B6 107.9(5) . . B4 B9 B6 108.6(5) . . B5 B9 B6 59.5(4) . . O1 B10 B1 121.7(6) . . O1 B10 B4 123.3(7) . . B1 B10 B4 109.7(6) . . O1 B10 B3 116.5(6) . . B1 B10 B3 108.8(6) . . B4 B10 B3 61.1(4) . . O1 B10 B5 127.7(6) . . B1 B10 B5 60.0(4) . . B4 B10 B5 61.1(5) . . B3 B10 B5 109.4(5) . . O1 B10 B2 116.4(6) . . B1 B10 B2 58.7(4) . . B4 B10 B2 109.4(5) . . B3 B10 B2 60.9(5) . . B5 B10 B2 106.9(5) . . O9 B11 B6 117.2(6) . . O9 B11 B12 122.2(6) . . B6 B11 B12 109.8(6) . . O9 B11 B9 117.9(6) . . B6 B11 B9 61.3(4) . . B12 B11 B9 60.1(5) . . O9 B11 B7 121.6(7) . . B6 B11 B7 60.1(4) . . B12 B11 B7 110.0(6) . . B9 B11 B7 109.5(5) . . O9 B11 B8 126.6(6) . . B6 B11 B8 108.1(5) . . B12 B11 B8 60.2(4) . . B9 B11 B8 107.8(5) . . B7 B11 B8 60.5(4) . . O12 B12 B11 121.2(6) . . O12 B12 B9 118.4(6) . . B11 B12 B9 60.1(4) . . O12 B12 B8 125.2(6) . . B11 B12 B8 60.8(4) . . B9 B12 B8 108.2(5) . . O12 B12 B3 124.8(6) . . B11 B12 B3 107.6(6) . . B9 B12 B3 107.0(5) . . B8 B12 B3 59.1(4) . . O12 B12 B4 120.6(6) . . B11 B12 B4 107.3(5) . . B9 B12 B4 59.4(4) . . B8 B12 B4 106.9(6) . . B3 B12 B4 59.4(4) . . F3 C8 F1 108.0(9) . . F3 C8 F2 107.9(10) . . F1 C8 F2 105.6(9) . . F3 C8 C6 113.8(7) . . F1 C8 C6 110.9(10) . . F2 C8 C6 110.3(8) . . F6 C9 F4 110.4(12) . . F6 C9 F5 107.7(12) . . F4 C9 F5 100.6(9) . . F6 C9 C4 112.4(9) . . F4 C9 C4 113.4(9) . . F5 C9 C4 111.7(9) . . C4 C9 F6A 109.3(16) . . C4 C9 F4A 100.5(17) . . F6A C9 F4A 92(2) . . F9 C17 F8 110.9(9) . . F9 C17 F7 106.1(9) . . F8 C17 F7 103.8(9) . . F9 C17 C15 111.7(9) . . F8 C17 C15 111.7(8) . . F7 C17 C15 112.2(8) . . F10A C18 F11A 114(3) . . F10 C18 F11 110.2(12) . . F10 C18 F12 101.7(12) . . F11 C18 F12 105.1(14) . . F10A C18 F12A 104(3) . . F11A C18 F12A 107(2) . . F10A C18 C13 118(2) . . F11A C18 C13 109.2(18) . . F10 C18 C13 115.7(10) . . F11 C18 C13 110.7(11) . . F12 C18 C13 112.6(10) . . F12A C18 C13 103.6(17) . . F13 C26 F15 108.9(7) . . F13 C26 F14 105.0(7) . . F15 C26 F14 106.7(7) . . F13 C26 C22 113.4(6) . . F15 C26 C22 111.5(7) . . F14 C26 C22 110.9(7) . . F18 C27 F17 108.4(7) . . F18 C27 F16 105.8(7) . . F17 C27 F16 106.5(8) . . F18 C27 C24 113.2(7) . . F17 C27 C24 111.5(7) . . F16 C27 C24 111.0(6) . . F20 C35 F19 107.0(9) . . F20 C35 F21 106.9(10) . . F19 C35 F21 104.8(10) . . F20 C35 C31 112.7(8) . . F19 C35 C31 112.3(9) . . F21 C35 C31 112.6(8) . . F23 C36 F24 108.1(9) . . F23 C36 F22 105.7(8) . . F24 C36 F22 106.1(9) . . F23 C36 C33 111.6(8) . . F24 C36 C33 112.7(8) . . F22 C36 C33 112.1(8) . . F27 C44 F25 106.1(9) . . F27 C44 F26 106.9(8) . . F25 C44 F26 105.1(8) . . F27 C44 C42 112.8(7) . . F25 C44 C42 113.0(7) . . F26 C44 C42 112.3(8) . . F29 C45 F28 107.5(9) . . F29 C45 F30 104.9(8) . . F28 C45 F30 105.0(7) . . F29 C45 C40 114.1(8) . . F28 C45 C40 111.7(8) . . F30 C45 C40 113.0(8) . . F32 C53 F33 108.3(7) . . F32 C53 F31 105.7(8) . . F33 C53 F31 104.2(7) . . F32 C53 C49 113.0(6) . . F33 C53 C49 113.7(8) . . F31 C53 C49 111.3(7) . . F34 C54 F36 105.8(8) . . F34 C54 F35 106.9(7) . . F36 C54 F35 106.5(7) . . F34 C54 C51 112.2(7) . . F36 C54 C51 111.8(7) . . F35 C54 C51 113.3(8) . . F39 C62 F38 108.4(8) . . F39 C62 F37 105.5(7) . . F38 C62 F37 104.5(10) . . F39 C62 C60 112.4(9) . . F38 C62 C60 113.2(7) . . F37 C62 C60 112.2(8) . . F41 C63 F42 106.5(10) . . F41 C63 F40 110.2(10) . . F42 C63 F40 104.2(9) . . F41 C63 C58 111.1(9) . . F42 C63 C58 113.5(8) . . F40 C63 C58 111.1(10) . . F44 C71 F43 108.1(8) . . F44 C71 F45 104.1(8) . . F43 C71 F45 107.3(7) . . F44 C71 C67 112.4(7) . . F43 C71 C67 112.6(8) . . F45 C71 C67 111.9(8) . . F46 C72 F48 109.7(8) . . F46 C72 F47 104.9(8) . . F48 C72 F47 104.8(9) . . F46 C72 C69 113.9(9) . . F48 C72 C69 112.5(7) . . F47 C72 C69 110.3(7) . . F49 C80 F51 113.3(10) . . F49 C80 F50 101.0(11) . . F51 C80 F50 102.5(10) . . F49 C80 C76 112.6(8) . . F51 C80 C76 113.6(9) . . F50 C80 C76 112.7(9) . . F52 C81 F54 109.6(10) . . F52 C81 F53 108.2(11) . . F54 C81 F53 104.7(11) . . F52 C81 C78 113.2(8) . . F54 C81 C78 110.8(9) . . F53 C81 C78 109.9(9) . . F57 C89 F55 108.3(8) . . F57 C89 F56 105.9(8) . . F55 C89 F56 104.6(7) . . F57 C89 C85 112.2(7) . . F55 C89 C85 113.7(8) . . F56 C89 C85 111.5(7) . . F58A C90 F60A 111(2) . . F58 C90 F59 106.4(11) . . F58 C90 F60 106.3(12) . . F59 C90 F60 105.2(12) . . F58A C90 F59A 106(3) . . F60A C90 F59A 106(2) . . F58A C90 C87 112.4(14) . . F60A C90 C87 111.3(19) . . F58 C90 C87 114.2(9) . . F59 C90 C87 111.1(10) . . F60 C90 C87 113.0(9) . . F59A C90 C87 109.0(12) . . F62 C98 F63 104.3(10) . . F62 C98 F61 106.7(9) . . F63 C98 F61 107.0(10) . . F63A C98 C96 135(3) . . F62 C98 C96 112.6(8) . . F63 C98 C96 113.0(11) . . F61 C98 C96 112.6(8) . . F63A C98 F61A 101(3) . . C96 C98 F61A 114(2) . . F66 C99 F65 105.9(8) . . F66 C99 F64 106.6(8) . . F65 C99 F64 105.3(8) . . F66 C99 C94 112.8(7) . . F65 C99 C94 113.1(8) . . F64 C99 C94 112.4(7) . . F68 C107 F69 108.0(15) . . F68 C107 F67 102.3(11) . . F69 C107 F67 107.7(13) . . F68 C107 C105 114.1(10) . . F69 C107 C105 112.2(10) . . F67 C107 C105 111.9(12) . . F69A C107 C105 160(2) . . F69A C107 F68A 92(2) . . C105 C107 F68A 103.2(17) . . F69A C107 F67A 83(2) . . C105 C107 F67A 111.5(14) . . F68A C107 F67A 78.2(18) . . F70 C108 F71 109.9(15) . . F70 C108 F72 104.7(13) . . F71 C108 F72 101.9(12) . . F70A C108 F72A 114(3) . . F70A C108 C103 138(2) . . F70 C108 C103 116.9(11) . . F71 C108 C103 110.4(10) . . F72 C108 C103 111.7(13) . . F72A C108 C103 106.1(19) . . F70A C108 F71A 94.2(18) . . F72A C108 F71A 80(2) . . C103 C108 F71A 102.3(12) . . O1 C1 C2 106.7(6) . . O1 C1 H1A 110.4 . . C2 C1 H1A 110.4 . . O1 C1 H1B 110.4 . . C2 C1 H1B 110.4 . . H1A C1 H1B 108.6 . . C3 C2 C7 118.9(7) . . C3 C2 C1 121.9(7) . . C7 C2 C1 119.1(7) . . C2 C3 C4 121.1(8) . . C2 C3 H3 119.4 . . C4 C3 H3 119.4 . . C5 C4 C3 119.2(8) . . C5 C4 C9 121.7(8) . . C3 C4 C9 119.0(9) . . C6 C5 C4 120.0(8) . . C6 C5 H5 120.0 . . C4 C5 H5 120.0 . . C5 C6 C7 120.3(9) . . C5 C6 C8 119.6(8) . . C7 C6 C8 120.1(8) . . C2 C7 C6 120.3(8) . . C2 C7 H7 119.8 . . C6 C7 H7 119.8 . . O2 C10 C11 111.0(6) . . O2 C10 H10A 109.4 . . C11 C10 H10A 109.4 . . O2 C10 H10B 109.4 . . C11 C10 H10B 109.4 . . H10A C10 H10B 108.0 . . C16 C11 C12 120.0(7) . . C16 C11 C10 121.2(7) . . C12 C11 C10 118.8(7) . . C13 C12 C11 119.6(8) . . C13 C12 H12 120.2 . . C11 C12 H12 120.2 . . C12 C13 C14 120.7(8) . . C12 C13 C18 117.6(9) . . C14 C13 C18 121.7(8) . . C15 C14 C13 120.2(8) . . C15 C14 H14 119.9 . . C13 C14 H14 119.9 . . C14 C15 C16 120.6(8) . . C14 C15 C17 122.0(8) . . C16 C15 C17 117.3(8) . . C11 C16 C15 118.8(7) . . C11 C16 H16 120.6 . . C15 C16 H16 120.6 . . O3 C19 C20 109.5(6) . . O3 C19 H19A 109.8 . . C20 C19 H19A 109.8 . . O3 C19 H19B 109.8 . . C20 C19 H19B 109.8 . . H19A C19 H19B 108.2 . . C21 C20 C25 120.9(7) . . C21 C20 C19 120.3(7) . . C25 C20 C19 118.8(7) . . C20 C21 C22 119.0(7) . . C20 C21 H21 120.5 . . C22 C21 H21 120.5 . . C23 C22 C21 121.4(8) . . C23 C22 C26 121.2(7) . . C21 C22 C26 117.3(7) . . C22 C23 C24 118.9(7) . . C22 C23 H23 120.6 . . C24 C23 H23 120.6 . . C25 C24 C23 119.8(7) . . C25 C24 C27 120.0(7) . . C23 C24 C27 120.2(7) . . C20 C25 C24 120.1(7) . . C20 C25 H25 120.0 . . C24 C25 H25 120.0 . . O4 C28 C29 112.0(7) . . O4 C28 H28A 109.2 . . C29 C28 H28A 109.2 . . O4 C28 H28B 109.2 . . C29 C28 H28B 109.2 . . H28A C28 H28B 107.9 . . C30 C29 C34 118.7(9) . . C30 C29 C28 121.7(8) . . C34 C29 C28 119.6(8) . . C31 C30 C29 121.1(8) . . C31 C30 H30 119.4 . . C29 C30 H30 119.4 . . C30 C31 C32 122.1(9) . . C30 C31 C35 119.0(9) . . C32 C31 C35 118.8(9) . . C31 C32 C33 116.7(9) . . C31 C32 H32 121.6 . . C33 C32 H32 121.6 . . C34 C33 C32 121.8(8) . . C34 C33 C36 120.5(9) . . C32 C33 C36 117.6(9) . . C33 C34 C29 119.5(8) . . C33 C34 H34 120.3 . . C29 C34 H34 120.3 . . O5 C37 C38 110.3(6) . . O5 C37 H37A 109.6 . . C38 C37 H37A 109.6 . . O5 C37 H37B 109.6 . . C38 C37 H37B 109.6 . . H37A C37 H37B 108.1 . . C43 C38 C39 119.6(7) . . C43 C38 C37 120.0(7) . . C39 C38 C37 120.3(7) . . C38 C39 C40 118.7(8) . . C38 C39 H39 120.7 . . C40 C39 H39 120.7 . . C41 C40 C39 121.0(8) . . C41 C40 C45 121.1(7) . . C39 C40 C45 117.8(8) . . C42 C41 C40 119.7(7) . . C42 C41 H41 120.2 . . C40 C41 H41 120.2 . . C41 C42 C43 120.2(8) . . C41 C42 C44 120.9(7) . . C43 C42 C44 118.5(8) . . C38 C43 C42 120.8(8) . . C38 C43 H43 119.6 . . C42 C43 H43 119.6 . . O6 C46 C47 108.7(6) . . O6 C46 H46A 110.0 . . C47 C46 H46A 110.0 . . O6 C46 H46B 110.0 . . C47 C46 H46B 110.0 . . H46A C46 H46B 108.3 . . C52 C47 C48 119.5(7) . . C52 C47 C46 120.1(7) . . C48 C47 C46 120.4(7) . . C47 C48 C49 118.5(7) . . C47 C48 H48 120.7 . . C49 C48 H48 120.7 . . C50 C49 C48 121.2(8) . . C50 C49 C53 121.2(7) . . C48 C49 C53 117.5(7) . . C51 C50 C49 118.1(7) . . C51 C50 H50 120.9 . . C49 C50 H50 120.9 . . C52 C51 C50 121.7(8) . . C52 C51 C54 118.6(8) . . C50 C51 C54 119.6(7) . . C51 C52 C47 120.9(8) . . C51 C52 H52 119.5 . . C47 C52 H52 119.5 . . O7 C55 C56 107.6(6) . . O7 C55 H55A 110.2 . . C56 C55 H55A 110.2 . . O7 C55 H55B 110.2 . . C56 C55 H55B 110.2 . . H55A C55 H55B 108.5 . . C57 C56 C61 119.9(8) . . C57 C56 C55 120.9(7) . . C61 C56 C55 119.2(8) . . C58 C57 C56 120.9(8) . . C58 C57 H57 119.5 . . C56 C57 H57 119.5 . . C57 C58 C59 121.4(9) . . C57 C58 C63 120.0(9) . . C59 C58 C63 118.6(9) . . C60 C59 C58 117.2(9) . . C60 C59 H59 121.4 . . C58 C59 H59 121.4 . . C59 C60 C61 123.8(8) . . C59 C60 C62 120.5(9) . . C61 C60 C62 115.7(10) . . C56 C61 C60 116.7(9) . . C56 C61 H61 121.6 . . C60 C61 H61 121.6 . . O8 C64 C65 109.3(6) . . O8 C64 H64A 109.8 . . C65 C64 H64A 109.8 . . O8 C64 H64B 109.8 . . C65 C64 H64B 109.8 . . H64A C64 H64B 108.3 . . C66 C65 C70 119.1(7) . . C66 C65 C64 121.7(7) . . C70 C65 C64 119.3(7) . . C65 C66 C67 120.2(8) . . C65 C66 H66 119.9 . . C67 C66 H66 119.9 . . C68 C67 C66 120.5(8) . . C68 C67 C71 120.6(7) . . C66 C67 C71 118.8(8) . . C67 C68 C69 119.9(7) . . C67 C68 H68 120.0 . . C69 C68 H68 120.0 . . C70 C69 C68 120.1(8) . . C70 C69 C72 121.0(8) . . C68 C69 C72 118.8(7) . . C69 C70 C65 120.2(8) . . C69 C70 H70 119.9 . . C65 C70 H70 119.9 . . O9 C73 C74 110.4(6) . . O9 C73 H73A 109.6 . . C74 C73 H73A 109.6 . . O9 C73 H73B 109.6 . . C74 C73 H73B 109.6 . . H73A C73 H73B 108.1 . . C75 C74 C79 120.3(7) . . C75 C74 C73 120.2(7) . . C79 C74 C73 119.5(7) . . C74 C75 C76 119.3(8) . . C74 C75 H75 120.3 . . C76 C75 H75 120.3 . . C77 C76 C75 120.3(7) . . C77 C76 C80 121.8(8) . . C75 C76 C80 117.6(8) . . C78 C77 C76 119.6(7) . . C78 C77 H77 120.2 . . C76 C77 H77 120.2 . . C77 C78 C79 120.4(8) . . C77 C78 C81 120.3(8) . . C79 C78 C81 118.9(8) . . C74 C79 C78 119.9(7) . . C74 C79 H79 120.0 . . C78 C79 H79 120.0 . . O10 C82 C83 108.6(6) . . O10 C82 H82A 110.0 . . C83 C82 H82A 110.0 . . O10 C82 H82B 110.0 . . C83 C82 H82B 110.0 . . H82A C82 H82B 108.3 . . C84 C83 C88 119.1(7) . . C84 C83 C82 122.2(6) . . C88 C83 C82 118.6(7) . . C83 C84 C85 121.4(7) . . C83 C84 H84 119.3 . . C85 C84 H84 119.3 . . C86 C85 C84 121.2(8) . . C86 C85 C89 121.1(8) . . C84 C85 C89 117.8(7) . . C85 C86 C87 117.9(8) . . C85 C86 H86 121.1 . . C87 C86 H86 121.1 . . C86 C87 C88 121.5(7) . . C86 C87 C90 119.5(8) . . C88 C87 C90 119.0(8) . . C83 C88 C87 118.9(8) . . C83 C88 H88 120.6 . . C87 C88 H88 120.6 . . O11 C91 C92 111.0(7) . . O11 C91 H91A 109.4 . . C92 C91 H91A 109.4 . . O11 C91 H91B 109.4 . . C92 C91 H91B 109.4 . . H91A C91 H91B 108.0 . . C97 C92 C93 118.8(8) . . C97 C92 C91 119.8(8) . . C93 C92 C91 121.3(8) . . C94 C93 C92 119.9(8) . . C94 C93 H93 120.1 . . C92 C93 H93 120.1 . . C93 C94 C95 122.7(9) . . C93 C94 C99 117.6(8) . . C95 C94 C99 119.6(8) . . C94 C95 C96 118.7(8) . . C94 C95 H95 120.7 . . C96 C95 H95 120.7 . . C95 C96 C97 118.8(8) . . C95 C96 C98 119.8(8) . . C97 C96 C98 121.4(8) . . C92 C97 C96 121.1(8) . . C92 C97 H97 119.5 . . C96 C97 H97 119.5 . . O12 C100 C101 110.9(7) . . O12 C100 H10C 109.4 . . C101 C100 H10C 109.4 . . O12 C100 H10D 109.4 . . C101 C100 H10D 109.4 . . H10C C100 H10D 108.0 . . C102 C101 C106 120.8(8) . . C102 C101 C100 118.5(8) . . C106 C101 C100 120.6(7) . . C101 C102 C103 117.8(10) . . C101 C102 H102 121.1 . . C103 C102 H102 121.1 . . C104 C103 C102 122.2(10) . . C104 C103 C108 118.7(9) . . C102 C103 C108 119.1(12) . . C103 C104 C105 119.6(9) . . C103 C104 H104 120.2 . . C105 C104 H104 120.2 . . C104 C105 C106 119.8(10) . . C104 C105 C107 119.6(9) . . C106 C105 C107 120.6(11) . . C101 C106 C105 119.8(9) . . C101 C106 H106 120.1 . . C105 C106 H106 120.1 . . B200 O200 C200 122.5(6) . . B202 O201 C209 121.7(6) . . B208 O202 C218 120.0(5) . . B206 O203 C227 121.3(6) . . B205 O204 C236 123.1(6) . . B203 O205 C245 119.2(5) . . B204 O206 C254 120.0(5) . . B207 O207 C263 118.2(6) . . B201 O208 C272 121.1(6) . . C281 O209 B209 120.8(5) . . C290 O300 B300 121.1(5) . . B301 O301 C299 122.5(5) . . O200 B200 B209 117.6(5) . . O200 B200 B203 125.3(5) . . B209 B200 B203 108.4(5) . . O200 B200 B204 120.9(6) . . B209 B200 B204 60.8(4) . . B203 B200 B204 59.8(4) . . O200 B200 B201 120.5(5) . . B209 B200 B201 59.5(4) . . B203 B200 B201 107.3(5) . . B204 B200 B201 107.8(5) . . O200 B200 B202 125.3(6) . . B209 B200 B202 107.8(5) . . B203 B200 B202 58.7(4) . . B204 B200 B202 106.8(5) . . B201 B200 B202 60.3(4) . . O208 B201 B208 114.9(6) . . O208 B201 B209 127.6(6) . . B208 B201 B209 109.5(5) . . O208 B201 B207 121.7(5) . . B208 B201 B207 60.5(4) . . B209 B201 B207 60.9(4) . . O208 B201 B200 126.1(5) . . B208 B201 B200 108.1(5) . . B209 B201 B200 58.4(4) . . B207 B201 B200 106.9(5) . . O208 B201 B202 119.2(6) . . B208 B201 B202 59.1(4) . . B209 B201 B202 106.7(5) . . B207 B201 B202 106.4(5) . . B200 B201 B202 60.1(4) . . O201 B202 B203 116.3(5) . . O201 B202 B208 127.6(6) . . B203 B202 B208 109.7(5) . . O201 B202 B300 123.7(6) . . B203 B202 B300 62.0(4) . . B208 B202 B300 60.4(4) . . O201 B202 B200 116.9(5) . . B203 B202 B200 58.8(4) . . B208 B202 B200 107.3(5) . . B300 B202 B200 108.0(5) . . O201 B202 B201 124.3(5) . . B203 B202 B201 106.8(5) . . B208 B202 B201 58.7(4) . . B300 B202 B201 106.7(5) . . B200 B202 B201 59.6(4) . . O205 B203 B202 123.5(6) . . O205 B203 B200 119.9(5) . . B202 B203 B200 62.6(4) . . O205 B203 B204 117.6(5) . . B202 B203 B204 111.0(5) . . B200 B203 B204 61.4(4) . . O205 B203 B205 120.0(5) . . B202 B203 B205 108.5(5) . . B200 B203 B205 108.7(5) . . B204 B203 B205 59.0(4) . . O205 B203 B300 124.5(5) . . B202 B203 B300 59.6(4) . . B200 B203 B300 109.1(5) . . B204 B203 B300 107.3(5) . . B205 B203 B300 59.5(4) . . O206 B204 B205 125.0(6) . . O206 B204 B203 125.5(6) . . B205 B204 B203 61.4(4) . . O206 B204 B206 120.9(6) . . B205 B204 B206 60.5(4) . . B203 B204 B206 108.3(5) . . O206 B204 B209 118.1(6) . . B205 B204 B209 108.3(5) . . B203 B204 B209 105.4(5) . . B206 B204 B209 60.2(4) . . O206 B204 B200 119.9(6) . . B205 B204 B200 108.6(5) . . B203 B204 B200 58.8(4) . . B206 B204 B200 107.1(5) . . B209 B204 B200 58.1(4) . . O204 B205 B204 116.6(5) . . O204 B205 B206 120.9(5) . . B204 B205 B206 60.4(4) . . O204 B205 B300 125.7(6) . . B204 B205 B300 108.5(5) . . B206 B205 B300 106.6(5) . . O204 B205 B203 121.1(6) . . B204 B205 B203 59.6(4) . . B206 B205 B203 106.7(5) . . B300 B205 B203 60.5(4) . . O204 B205 B301 125.6(6) . . B204 B205 B301 108.9(5) . . B206 B205 B301 60.4(4) . . B300 B205 B301 58.1(4) . . B203 B205 B301 106.6(5) . . O203 B206 B207 115.9(5) . . O203 B206 B204 127.6(6) . . B207 B206 B204 109.2(5) . . O203 B206 B205 124.4(5) . . B207 B206 B205 108.0(5) . . B204 B206 B205 59.1(4) . . O203 B206 B209 123.0(6) . . B207 B206 B209 61.1(4) . . B204 B206 B209 60.2(4) . . B205 B206 B209 107.2(5) . . O203 B206 B301 117.2(6) . . B207 B206 B301 59.2(4) . . B204 B206 B301 107.9(5) . . B205 B206 B301 60.4(4) . . B209 B206 B301 107.8(5) . . O207 B207 B206 123.4(5) . . O207 B207 B301 118.4(5) . . B206 B207 B301 62.0(4) . . O207 B207 B208 117.2(6) . . B206 B207 B208 110.4(5) . . B301 B207 B208 61.4(4) . . O207 B207 B201 120.7(5) . . B206 B207 B201 108.9(5) . . B301 B207 B201 109.1(5) . . B208 B207 B201 59.0(4) . . O207 B207 B209 125.7(6) . . B206 B207 B209 60.7(4) . . B301 B207 B209 109.6(5) . . B208 B207 B209 106.7(5) . . B201 B207 B209 58.9(4) . . O202 B208 B201 125.9(5) . . O202 B208 B202 122.0(6) . . B201 B208 B202 62.2(4) . . O202 B208 B300 117.9(5) . . B201 B208 B300 109.1(5) . . B202 B208 B300 59.9(4) . . O202 B208 B207 124.5(5) . . B201 B208 B207 60.5(4) . . B202 B208 B207 108.8(5) . . B300 B208 B207 105.4(5) . . O202 B208 B301 118.5(5) . . B201 B208 B301 108.0(5) . . B202 B208 B301 107.1(5) . . B300 B208 B301 58.3(4) . . B207 B208 B301 58.6(4) . . O209 B209 B200 126.7(5) . . O209 B209 B201 120.2(5) . . B200 B209 B201 62.1(4) . . O209 B209 B204 125.3(5) . . B200 B209 B204 61.1(4) . . B201 B209 B204 110.0(5) . . O209 B209 B206 118.0(5) . . B200 B209 B206 109.0(5) . . B201 B209 B206 107.8(5) . . B204 B209 B206 59.6(4) . . O209 B209 B207 116.1(5) . . B200 B209 B207 109.1(5) . . B201 B209 B207 60.1(4) . . B204 B209 B207 106.5(5) . . B206 B209 B207 58.2(4) . . O300 B300 B301 125.4(5) . . O300 B300 B202 118.0(6) . . B301 B300 B202 109.7(5) . . O300 B300 B208 124.0(6) . . B301 B300 B208 61.6(4) . . B202 B300 B208 59.7(4) . . O300 B300 B205 121.3(6) . . B301 B300 B205 61.3(4) . . B202 B300 B205 108.0(5) . . B208 B300 B205 109.6(5) . . O300 B300 B203 117.8(5) . . B301 B300 B203 108.7(5) . . B202 B300 B203 58.4(4) . . B208 B300 B203 106.3(5) . . B205 B300 B203 60.0(4) . . O301 B301 B300 117.8(6) . . O301 B301 B207 125.9(6) . . B300 B301 B207 108.0(5) . . O301 B301 B206 124.7(6) . . B300 B301 B206 107.7(5) . . B207 B301 B206 58.7(4) . . O301 B301 B205 119.8(5) . . B300 B301 B205 60.6(4) . . B207 B301 B205 106.6(5) . . B206 B301 B205 59.2(4) . . O301 B301 B208 122.0(6) . . B300 B301 B208 60.1(4) . . B207 B301 B208 60.1(4) . . B206 B301 B208 106.8(5) . . B205 B301 B208 107.9(5) . . F202 C207 F200 107.7(9) . . F202 C207 F201 105.3(7) . . F200 C207 F201 105.1(7) . . F202 C207 C203 113.9(7) . . F200 C207 C203 111.9(7) . . F201 C207 C203 112.3(8) . . F205 C208 F203 108.3(9) . . F205 C208 F204 105.9(8) . . F203 C208 F204 105.0(9) . . F205 C208 C205 113.9(7) . . F203 C208 C205 112.8(8) . . F204 C208 C205 110.4(8) . . F206 C216 F207 106.6(7) . . F206 C216 F208 106.8(7) . . F207 C216 F208 105.8(7) . . F206 C216 C212 113.2(7) . . F207 C216 C212 111.5(7) . . F208 C216 C212 112.5(6) . . F210 C217 F209 107.2(7) . . F210 C217 F211 104.6(7) . . F209 C217 F211 106.1(7) . . F210 C217 C214 112.3(7) . . F209 C217 C214 112.7(6) . . F211 C217 C214 113.4(6) . . F212 C225 F214 115.5(10) . . F212 C225 F213 103.8(12) . . F214 C225 F213 102.7(12) . . F313 C225 F312 107.2(16) . . F313 C225 C221 118.7(18) . . F212 C225 C221 112.4(9) . . F214 C225 C221 112.1(7) . . F213 C225 C221 109.4(12) . . F312 C225 C221 110.9(11) . . F217 C226 F216 107.1(13) . . F217 C226 F215 103.3(12) . . F216 C226 F215 107.3(13) . . F316 C226 F317 109.9(17) . . F316 C226 F315 107.2(18) . . F317 C226 F315 101.2(16) . . F316 C226 C223 115.2(14) . . F217 C226 C223 113.7(11) . . F216 C226 C223 111.4(11) . . F215 C226 C223 113.5(12) . . F317 C226 C223 110.9(18) . . F315 C226 C223 111.5(12) . . F218 C234 F219 109.5(8) . . F218 C234 F220 106.6(7) . . F219 C234 F220 105.4(8) . . F218 C234 C230 110.9(8) . . F219 C234 C230 112.7(6) . . F220 C234 C230 111.5(7) . . F221 C235 F222 106.5(7) . . F221 C235 F223 105.5(8) . . F222 C235 F223 106.0(7) . . F221 C235 C232 112.8(7) . . F222 C235 C232 112.2(7) . . F223 C235 C232 113.3(7) . . F226 C243 F225 108.6(13) . . F326 C243 F324 106.8(17) . . F226 C243 F224 105.8(13) . . F225 C243 F224 105.1(13) . . F326 C243 F325 105.0(16) . . F324 C243 F325 104.3(15) . . F326 C243 C239 115.9(15) . . F226 C243 C239 113.5(9) . . F225 C243 C239 111.9(13) . . F324 C243 C239 114.7(12) . . F224 C243 C239 111.4(12) . . F325 C243 C239 109.2(12) . . F228 C244 F229 105.9(8) . . F228 C244 F227 107.4(8) . . F229 C244 F227 105.1(8) . . F228 C244 C241 112.5(8) . . F229 C244 C241 113.9(7) . . F227 C244 C241 111.5(8) . . F231 C252 F230 106.3(9) . . F231 C252 F232 108.9(9) . . F230 C252 F232 104.4(8) . . F231 C252 C250 112.5(7) . . F230 C252 C250 111.4(7) . . F232 C252 C250 112.8(8) . . F233 C253 F235 110.3(9) . . F233 C253 F234 107.0(9) . . F235 C253 F234 101.3(10) . . F233 C253 C248 112.3(8) . . F235 C253 C248 112.6(7) . . F234 C253 C248 112.6(7) . . F236 C261 F237 104.5(8) . . F236 C261 F238 108.1(8) . . F237 C261 F238 106.4(7) . . F236 C261 C259 113.6(7) . . F237 C261 C259 111.7(7) . . F238 C261 C259 112.1(7) . . F239 C262 F241 105.8(8) . . F239 C262 F240 106.6(8) . . F241 C262 F240 105.8(8) . . F239 C262 C257 112.7(7) . . F241 C262 C257 111.6(6) . . F240 C262 C257 113.7(7) . . F243 C270 F244 103.5(9) . . F243 C270 F242 107.0(9) . . F244 C270 F242 106.9(9) . . F243 C270 C268 113.8(7) . . F244 C270 C268 112.0(8) . . F242 C270 C268 113.0(8) . . F247 C271 F246 105.7(10) . . F247 C271 F245 107.9(8) . . F246 C271 F245 108.2(8) . . F247 C271 C266 113.4(7) . . F246 C271 C266 111.2(8) . . F245 C271 C266 110.3(9) . . F350 C279 F349 110.3(18) . . F250 C279 F248 107.0(12) . . F250 C279 F249 107.6(12) . . F248 C279 F249 104.7(13) . . F350 C279 F348 106.0(15) . . F349 C279 F348 105.0(15) . . F350 C279 C277 111.6(15) . . F250 C279 C277 112.4(10) . . F349 C279 C277 114.5(11) . . F248 C279 C277 111.4(9) . . F249 C279 C277 113.3(12) . . F348 C279 C277 108.8(11) . . F252 C288 F253 109.4(8) . . F252 C288 F251 103.9(8) . . F253 C288 F251 105.4(7) . . F252 C288 C286 113.1(7) . . F253 C288 C286 112.6(8) . . F251 C288 C286 111.8(7) . . F256 C289 F255 108.0(8) . . F256 C289 F254 105.4(7) . . F255 C289 F254 105.4(7) . . F256 C289 C284 112.8(7) . . F255 C289 C284 112.7(7) . . F254 C289 C284 112.0(7) . . F359 C298 F358 115.6(16) . . F259 C298 F258 110.1(14) . . F259 C298 F257 105.6(14) . . F258 C298 F257 96.8(11) . . F359 C298 F357 106.5(13) . . F358 C298 F357 103.1(13) . . F359 C298 C293 114.1(12) . . F358 C298 C293 109.8(10) . . F259 C298 C293 112.8(9) . . F258 C298 C293 115.8(10) . . F257 C298 C293 114.3(8) . . F357 C298 C293 106.6(8) . . F261 C296 F262 110.2(14) . . F261 C296 F260 108.4(12) . . F262 C296 F260 103.3(14) . . F261 C296 C295 108.7(11) . . F262 C296 C295 120.7(11) . . F260 C296 C295 104.9(12) . . F260 C396 F362 99.3(18) . . F260 C396 F261 104.0(18) . . F362 C396 F261 111(2) . . F260 C396 C295 112.0(18) . . F362 C396 C295 122.0(19) . . F261 C396 C295 107.5(17) . . F264 C306 F263 109.7(8) . . F264 C306 F265 104.5(7) . . F263 C306 F265 106.5(7) . . F264 C306 C304 111.9(6) . . F263 C306 C304 112.2(7) . . F265 C306 C304 111.7(7) . . F268 C307 F266 106.7(8) . . F268 C307 F267 106.0(8) . . F266 C307 F267 106.5(7) . . F268 C307 C302 111.6(7) . . F266 C307 C302 113.4(7) . . F267 C307 C302 112.2(7) . . F269 C280 F270 107.1(9) . . F269 C280 F271 104.0(7) . . F270 C280 F271 108.0(8) . . F269 C280 C275 112.2(7) . . F270 C280 C275 113.6(7) . . F271 C280 C275 111.4(8) . . O200 C200 C201 107.9(6) . . O200 C200 H20A 110.1 . . C201 C200 H20A 110.1 . . O200 C200 H20B 110.1 . . C201 C200 H20B 110.1 . . H20A C200 H20B 108.4 . . C206 C201 C202 118.3(6) . . C206 C201 C200 119.8(6) . . C202 C201 C200 121.9(7) . . C203 C202 C201 119.4(7) . . C203 C202 H202 120.3 . . C201 C202 H202 120.3 . . C204 C203 C202 121.6(7) . . C204 C203 C207 120.2(7) . . C202 C203 C207 117.9(8) . . C205 C204 C203 118.9(7) . . C205 C204 H204 120.6 . . C203 C204 H204 120.6 . . C204 C205 C206 120.6(8) . . C204 C205 C208 121.2(7) . . C206 C205 C208 118.2(7) . . C205 C206 C201 121.2(7) . . C205 C206 H206 119.4 . . C201 C206 H206 119.4 . . O201 C209 C210 110.4(6) . . O201 C209 H20C 109.6 . . C210 C209 H20C 109.6 . . O201 C209 H20D 109.6 . . C210 C209 H20D 109.6 . . H20C C209 H20D 108.1 . . C215 C210 C211 119.0(6) . . C215 C210 C209 120.2(7) . . C211 C210 C209 120.8(7) . . C212 C211 C210 119.7(7) . . C212 C211 H211 120.2 . . C210 C211 H211 120.2 . . C213 C212 C211 121.8(7) . . C213 C212 C216 120.2(7) . . C211 C212 C216 118.0(7) . . C212 C213 C214 119.0(6) . . C212 C213 H213 120.5 . . C214 C213 H213 120.5 . . C213 C214 C215 119.7(7) . . C213 C214 C217 119.6(6) . . C215 C214 C217 120.6(7) . . C210 C215 C214 120.7(7) . . C210 C215 H215 119.7 . . C214 C215 H215 119.7 . . O202 C218 C219 108.7(6) . . O202 C218 H21A 109.9 . . C219 C218 H21A 109.9 . . O202 C218 H21B 109.9 . . C219 C218 H21B 109.9 . . H21A C218 H21B 108.3 . . C224 C219 C220 119.1(7) . . C224 C219 C218 122.7(6) . . C220 C219 C218 118.2(6) . . C221 C220 C219 118.2(6) . . C221 C220 H220 120.9 . . C219 C220 H220 120.9 . . C222 C221 C220 123.3(7) . . C222 C221 C225 118.3(7) . . C220 C221 C225 118.3(7) . . C221 C222 C223 117.3(7) . . C221 C222 H222 121.4 . . C223 C222 H222 121.4 . . C222 C223 C224 121.9(7) . . C222 C223 C226 119.3(8) . . C224 C223 C226 118.7(7) . . C219 C224 C223 120.0(7) . . C219 C224 H224 120.0 . . C223 C224 H224 120.0 . . O203 C227 C228 111.7(6) . . O203 C227 H22A 109.3 . . C228 C227 H22A 109.3 . . O203 C227 H22B 109.3 . . C228 C227 H22B 109.3 . . H22A C227 H22B 107.9 . . C233 C228 C229 118.9(7) . . C233 C228 C227 121.4(7) . . C229 C228 C227 119.7(7) . . C228 C229 C230 119.8(7) . . C228 C229 H229 120.1 . . C230 C229 H229 120.1 . . C231 C230 C229 121.0(8) . . C231 C230 C234 120.5(7) . . C229 C230 C234 118.5(7) . . C230 C231 C232 119.1(7) . . C230 C231 H231 120.5 . . C232 C231 H231 120.5 . . C231 C232 C233 120.9(8) . . C231 C232 C235 120.6(7) . . C233 C232 C235 118.5(7) . . C228 C233 C232 120.3(7) . . C228 C233 H233 119.9 . . C232 C233 H233 119.9 . . O204 C236 C237 109.3(6) . . O204 C236 H23A 109.8 . . C237 C236 H23A 109.8 . . O204 C236 H23B 109.8 . . C237 C236 H23B 109.8 . . H23A C236 H23B 108.3 . . C242 C237 C238 119.6(7) . . C242 C237 C236 121.6(6) . . C238 C237 C236 118.7(7) . . C239 C238 C237 119.2(8) . . C239 C238 H238 120.4 . . C237 C238 H238 120.4 . . C238 C239 C240 120.2(7) . . C238 C239 C243 119.6(8) . . C240 C239 C243 120.1(7) . . C241 C240 C239 120.4(7) . . C241 C240 H240 119.8 . . C239 C240 H240 119.8 . . C240 C241 C242 120.2(8) . . C240 C241 C244 121.3(7) . . C242 C241 C244 118.4(7) . . C237 C242 C241 120.3(7) . . C237 C242 H242 119.8 . . C241 C242 H242 119.8 . . O205 C245 C246 110.8(6) . . O205 C245 H24A 109.5 . . C246 C245 H24A 109.5 . . O205 C245 H24B 109.5 . . C246 C245 H24B 109.5 . . H24A C245 H24B 108.1 . . C251 C246 C247 119.3(7) . . C251 C246 C245 122.8(7) . . C247 C246 C245 117.8(7) . . C248 C247 C246 120.4(8) . . C248 C247 H247 119.8 . . C246 C247 H247 119.8 . . C247 C248 C249 121.2(7) . . C247 C248 C253 118.2(8) . . C249 C248 C253 120.6(7) . . C250 C249 C248 118.0(7) . . C250 C249 H249 121.0 . . C248 C249 H249 121.0 . . C249 C250 C251 121.2(8) . . C249 C250 C252 119.2(7) . . C251 C250 C252 119.5(7) . . C246 C251 C250 119.9(8) . . C246 C251 H251 120.1 . . C250 C251 H251 120.1 . . O206 C254 C255 108.9(6) . . O206 C254 H25A 109.9 . . C255 C254 H25A 109.9 . . O206 C254 H25B 109.9 . . C255 C254 H25B 109.9 . . H25A C254 H25B 108.3 . . C260 C255 C256 120.0(7) . . C260 C255 C254 118.9(7) . . C256 C255 C254 121.1(6) . . C255 C256 C257 120.3(7) . . C255 C256 H256 119.9 . . C257 C256 H256 119.9 . . C258 C257 C256 120.6(7) . . C258 C257 C262 120.7(8) . . C256 C257 C262 118.6(7) . . C257 C258 C259 119.2(8) . . C257 C258 H258 120.4 . . C259 C258 H258 120.4 . . C258 C259 C260 120.9(7) . . C258 C259 C261 120.0(7) . . C260 C259 C261 119.1(7) . . C255 C260 C259 118.8(7) . . C255 C260 H260 120.6 . . C259 C260 H260 120.6 . . O207 C263 C264 108.4(6) . . O207 C263 H26A 110.0 . . C264 C263 H26A 110.0 . . O207 C263 H26B 110.0 . . C264 C263 H26B 110.0 . . H26A C263 H26B 108.4 . . C269 C264 C265 119.6(7) . . C269 C264 C263 123.8(7) . . C265 C264 C263 116.6(7) . . C266 C265 C264 119.4(9) . . C266 C265 H265 120.3 . . C264 C265 H265 120.3 . . C267 C266 C265 121.0(8) . . C267 C266 C271 122.4(8) . . C265 C266 C271 116.6(9) . . C268 C267 C266 119.3(7) . . C268 C267 H267 120.3 . . C266 C267 H267 120.3 . . C267 C268 C269 121.2(9) . . C267 C268 C270 120.9(8) . . C269 C268 C270 117.8(8) . . C264 C269 C268 119.4(8) . . C264 C269 H269 120.3 . . C268 C269 H269 120.3 . . O208 C272 C273 107.6(6) . . O208 C272 H27A 110.2 . . C273 C272 H27A 110.2 . . O208 C272 H27B 110.2 . . C273 C272 H27B 110.2 . . H27A C272 H27B 108.5 . . C274 C273 C278 118.7(6) . . C274 C273 C272 122.3(6) . . C278 C273 C272 118.9(7) . . C273 C274 C275 121.8(7) . . C273 C274 H274 119.1 . . C275 C274 H274 119.1 . . C274 C275 C276 120.5(8) . . C274 C275 C280 119.7(7) . . C276 C275 C280 119.8(7) . . C277 C276 C275 117.3(7) . . C277 C276 H276 121.3 . . C275 C276 H276 121.3 . . C276 C277 C278 122.7(7) . . C276 C277 C279 117.9(7) . . C278 C277 C279 119.4(8) . . C277 C278 C273 118.9(7) . . C277 C278 H278 120.5 . . C273 C278 H278 120.5 . . O209 C281 C282 108.9(6) . . O209 C281 H28Y 109.9 . . C282 C281 H28Y 109.9 . . O209 C281 H28Z 109.9 . . C282 C281 H28Z 109.9 . . H28Y C281 H28Z 108.3 . . C283 C282 C287 118.3(7) . . C283 C282 C281 121.4(7) . . C287 C282 C281 120.1(6) . . C282 C283 C284 121.1(7) . . C282 C283 H283 119.5 . . C284 C283 H283 119.5 . . C285 C284 C283 120.7(7) . . C285 C284 C289 121.1(8) . . C283 C284 C289 118.2(8) . . C286 C285 C284 118.0(8) . . C286 C285 H285 121.0 . . C284 C285 H285 121.0 . . C285 C286 C287 121.5(8) . . C285 C286 C288 118.3(7) . . C287 C286 C288 120.1(7) . . C286 C287 C282 120.4(7) . . C286 C287 H287 119.8 . . C282 C287 H287 119.8 . . O300 C290 C291 110.8(6) . . O300 C290 H29A 109.5 . . C291 C290 H29A 109.5 . . O300 C290 H29B 109.5 . . C291 C290 H29B 109.5 . . H29A C290 H29B 108.1 . . C292 C291 C297 119.0(7) . . C292 C291 C290 121.1(6) . . C297 C291 C290 119.8(7) . . C291 C292 C293 119.9(7) . . C291 C292 H292 120.0 . . C293 C292 H292 120.0 . . C294 C293 C292 121.0(8) . . C294 C293 C298 120.4(8) . . C292 C293 C298 118.7(7) . . C295 C294 C293 118.1(8) . . C295 C294 H294 120.9 . . C293 C294 H294 120.9 . . C294 C295 C297 122.5(9) . . C294 C295 C396 109.7(11) . . C297 C295 C396 123.5(13) . . C294 C295 C296 122.6(11) . . C297 C295 C296 112.9(10) . . C291 C297 C295 119.5(8) . . C291 C297 H297 120.3 . . C295 C297 H297 120.3 . . O301 C299 C300 108.3(6) . . O301 C299 H29C 110.0 . . C300 C299 H29C 110.0 . . O301 C299 H29D 110.0 . . C300 C299 H29D 110.0 . . H29C C299 H29D 108.4 . . C301 C300 C305 119.5(6) . . C301 C300 C299 120.8(6) . . C305 C300 C299 119.7(7) . . C300 C301 C302 120.5(7) . . C300 C301 H301 119.7 . . C302 C301 H301 119.7 . . C303 C302 C301 119.9(7) . . C303 C302 C307 121.2(6) . . C301 C302 C307 118.9(7) . . C304 C303 C302 119.1(6) . . C304 C303 H303 120.5 . . C302 C303 H303 120.5 . . C303 C304 C305 121.8(7) . . C303 C304 C306 118.6(7) . . C305 C304 C306 119.4(7) . . C304 C305 C300 119.2(7) . . C304 C305 H305 120.4 . . C300 C305 H305 120.4 . . C412 N400 C408 109.6(8) . . C412 N400 C404 110.8(7) . . C408 N400 C404 108.2(6) . . C412 N400 C400 109.0(6) . . C408 N400 C400 112.6(6) . . C404 N400 C400 106.7(6) . . C401 C400 N400 115.3(7) . . C401 C400 H40A 108.5 . . N400 C400 H40A 108.5 . . C401 C400 H40B 108.5 . . N400 C400 H40B 108.5 . . H40A C400 H40B 107.5 . . C402 C401 C400 108.2(8) . . C402 C401 H40C 110.1 . . C400 C401 H40C 110.1 . . C402 C401 H40D 110.1 . . C400 C401 H40D 110.1 . . H40C C401 H40D 108.4 . . C403 C402 C401 113.1(10) . . C403 C402 H402 109.0 . . C401 C402 H402 109.0 . . C403 C402 H422 109.0 . . C401 C402 H422 109.0 . . H402 C402 H422 107.8 . . C402 C403 H40E 109.5 . . C402 C403 H40F 109.5 . . H40E C403 H40F 109.5 . . C402 C403 H40G 109.5 . . H40E C403 H40G 109.5 . . H40F C403 H40G 109.5 . . C405 C404 N400 117.1(7) . . C405 C404 H40H 108.0 . . N400 C404 H40H 108.0 . . C405 C404 H40I 108.0 . . N400 C404 H40I 108.0 . . H40H C404 H40I 107.3 . . C404 C405 C406 109.1(8) . . C404 C405 H40J 109.9 . . C406 C405 H40J 109.9 . . C404 C405 H40K 109.9 . . C406 C405 H40K 109.9 . . H40J C405 H40K 108.3 . . C407 C406 C405 111.3(8) . . C407 C406 H40L 109.4 . . C405 C406 H40L 109.4 . . C407 C406 H40M 109.4 . . C405 C406 H40M 109.4 . . H40L C406 H40M 108.0 . . C406 C407 H40N 109.5 . . C406 C407 H40O 109.5 . . H40N C407 H40O 109.5 . . C406 C407 H40P 109.5 . . H40N C407 H40P 109.5 . . H40O C407 H40P 109.5 . . C409 C408 N400 114.2(9) . . C409 C408 H40Q 108.7 . . N400 C408 H40Q 108.7 . . C409 C408 H40R 108.7 . . N400 C408 H40R 108.7 . . H40Q C408 H40R 107.6 . . C408 C409 C410 108.1(10) . . C408 C409 H40S 110.1 . . C410 C409 H40S 110.1 . . C408 C409 H40T 110.1 . . C410 C409 H40T 110.1 . . H40S C409 H40T 108.4 . . C411 C410 C409 123(2) . . C409 C410 C421 102.1(14) . . C411 C410 H41A 106.5 . . C409 C410 H41A 106.5 . . C411 C410 H41B 106.5 . . C409 C410 H41B 106.5 . . H41A C410 H41B 106.5 . . C409 C410 H490 111.3 . . C421 C410 H490 111.3 . . C409 C410 H491 111.3 . . C421 C410 H491 111.3 . . H490 C410 H491 109.2 . . C410 C411 H41C 109.5 . . C410 C411 H41D 109.5 . . H41C C411 H41D 109.5 . . C410 C411 H41E 109.5 . . H41C C411 H41E 109.5 . . H41D C411 H41E 109.5 . . C410 C421 H41W 109.5 . . C410 C421 H41Y 109.5 . . H41W C421 H41Y 109.5 . . C410 C421 H41Z 109.5 . . H41W C421 H41Z 109.5 . . H41Y C421 H41Z 109.5 . . C413 C412 N400 114.0(10) . . C413 C412 H41F 108.7 . . N400 C412 H41F 108.7 . . C413 C412 H41G 108.7 . . N400 C412 H41G 108.7 . . H41F C412 H41G 107.6 . . C414 C413 C412 119.3(14) . . C412 C413 C424 96.4(14) . . C414 C413 H41H 107.5 . . C412 C413 H41H 107.5 . . C414 C413 H41I 107.5 . . C412 C413 H41I 107.5 . . H41H C413 H41I 107.0 . . C412 C413 H480 112.5 . . C424 C413 H480 112.5 . . C412 C413 H481 112.5 . . C424 C413 H481 112.5 . . H480 C413 H481 110.0 . . C413 C414 C415 107(2) . . C413 C414 H41J 110.3 . . C415 C414 H41J 110.3 . . C413 C414 H41K 110.3 . . C415 C414 H41K 110.3 . . H41J C414 H41K 108.6 . . C414 C415 H41P 109.5 . . C414 C415 H41Q 109.5 . . H41P C415 H41Q 109.5 . . C414 C415 H41R 109.5 . . H41P C415 H41R 109.5 . . H41Q C415 H41R 109.5 . . C425 C424 C413 109(2) . . C425 C424 H41M 109.9 . . C413 C424 H41M 109.9 . . C425 C424 H41N 109.9 . . C413 C424 H41N 109.9 . . H41M C424 H41N 108.3 . . C424 C425 H41S 109.5 . . C424 C425 H41T 109.5 . . H41S C425 H41T 109.5 . . C424 C425 H41U 109.5 . . H41S C425 H41U 109.5 . . H41T C425 H41U 109.5 . . C504 N500 C508 111.8(10) . . C504 N500 C500 114.8(9) . . C508 N500 C500 109.8(8) . . C504 N500 C512 105.5(11) . . C508 N500 C512 111.7(11) . . C500 N500 C512 102.8(9) . . C601 C500 N500 121.5(14) . . N500 C500 C501 114.1(9) . . N500 C500 H500 108.7 . . C501 C500 H500 108.7 . . N500 C500 H501 108.7 . . C501 C500 H501 108.7 . . H500 C500 H501 107.6 . . C601 C500 H502 107.0 . . N500 C500 H502 107.0 . . C601 C500 H503 107.0 . . N500 C500 H503 107.0 . . H502 C500 H503 106.7 . . C502 C501 C500 105.6(13) . . C502 C501 H50A 110.6 . . C500 C501 H50A 110.6 . . C502 C501 H50B 110.6 . . C500 C501 H50B 110.6 . . H50A C501 H50B 108.7 . . C501 C502 C503 105.6(15) . . C501 C502 H50C 110.6 . . C503 C502 H50C 110.6 . . C501 C502 H50D 110.6 . . C503 C502 H50D 110.6 . . H50C C502 H50D 108.8 . . C502 C503 H50E 109.5 . . C502 C503 H50F 109.5 . . H50E C503 H50F 109.5 . . C502 C503 H50G 109.5 . . H50E C503 H50G 109.5 . . H50F C503 H50G 109.5 . . C505 C504 N500 110.9(12) . . C505 C504 H50H 109.5 . . N500 C504 H50H 109.5 . . C505 C504 H50I 109.5 . . N500 C504 H50I 109.5 . . H50H C504 H50I 108.0 . . C504 C505 C606 150(2) . . C504 C505 C506 111.1(15) . . C504 C505 H504 109.4 . . C506 C505 H504 109.4 . . C504 C505 H505 109.4 . . C506 C505 H505 109.4 . . H504 C505 H505 108.0 . . C504 C505 H506 99.0 . . C606 C505 H506 99.0 . . C504 C505 H507 99.0 . . C606 C505 H507 99.0 . . H506 C505 H507 103.9 . . C505 C506 C507 109.7(19) . . C505 C506 H50J 109.7 . . C507 C506 H50J 109.7 . . C505 C506 H50K 109.7 . . C507 C506 H50K 109.7 . . H50J C506 H50K 108.2 . . C506 C507 H50L 109.5 . . C506 C507 H50M 109.5 . . H50L C507 H50M 109.5 . . C506 C507 H50N 109.5 . . H50L C507 H50N 109.5 . . H50M C507 H50N 109.5 . . N500 C508 C509 119.1(12) . . N500 C508 C609 122.2(17) . . N500 C508 H554 107.6 . . C509 C508 H554 107.6 . . N500 C508 H555 107.6 . . C509 C508 H555 107.6 . . H554 C508 H555 107.0 . . N500 C508 H556 106.8 . . C609 C508 H556 106.8 . . N500 C508 H557 106.8 . . C609 C508 H557 106.8 . . H556 C508 H557 106.6 . . C510 C509 C508 112.5(18) . . C510 C509 H50O 109.1 . . C508 C509 H50O 109.1 . . C510 C509 H50P 109.1 . . C508 C509 H50P 109.1 . . H50O C509 H50P 107.8 . . C511 C510 C509 111(3) . . C511 C510 H51A 109.3 . . C509 C510 H51A 109.3 . . C511 C510 H51B 109.3 . . C509 C510 H51B 109.3 . . H51A C510 H51B 108.0 . . C510 C511 H51C 109.5 . . C510 C511 H51D 109.5 . . H51C C511 H51D 109.5 . . C510 C511 H51E 109.5 . . H51C C511 H51E 109.5 . . H51D C511 H51E 109.5 . . C513 C512 N500 123.1(13) . . C513 C512 H51F 106.6 . . N500 C512 H51F 106.6 . . C513 C512 H51G 106.6 . . N500 C512 H51G 106.6 . . H51F C512 H51G 106.5 . . C512 C513 C614 119.8(19) . . C512 C513 C514 112.9(13) . . C512 C513 H508 109.0 . . C514 C513 H508 109.0 . . C512 C513 H509 109.0 . . C514 C513 H509 109.0 . . H508 C513 H509 107.8 . . C512 C513 H510 107.4 . . C614 C513 H510 107.4 . . C512 C513 H511 107.4 . . C614 C513 H511 107.4 . . H510 C513 H511 106.9 . . C515 C514 C513 116.3(15) . . C515 C514 H51H 108.2 . . C513 C514 H51H 108.2 . . C515 C514 H51I 108.2 . . C513 C514 H51I 108.2 . . H51H C514 H51I 107.4 . . C514 C515 H51J 109.5 . . C514 C515 H51K 109.5 . . H51J C515 H51K 109.5 . . C514 C515 H51L 109.5 . . H51J C515 H51L 109.5 . . H51K C515 H51L 109.5 . . C500 C601 C602 114(3) . . C500 C601 H60A 108.8 . . C602 C601 H60A 108.8 . . C500 C601 H60B 108.8 . . C602 C601 H60B 108.8 . . H60A C601 H60B 107.7 . . C601 C602 C603 112(3) . . C601 C602 H60C 109.3 . . C603 C602 H60C 109.3 . . C601 C602 H60D 109.3 . . C603 C602 H60D 109.3 . . H60C C602 H60D 107.9 . . C602 C603 H60E 109.5 . . C602 C603 H60F 109.5 . . H60E C603 H60F 109.5 . . C602 C603 H60G 109.5 . . H60E C603 H60G 109.5 . . H60F C603 H60G 109.5 . . C505 C606 C607 132(4) . . C505 C606 H60H 104.3 . . C607 C606 H60H 104.3 . . C505 C606 H60I 104.3 . . C607 C606 H60I 104.3 . . H60H C606 H60I 105.6 . . C606 C607 H60J 109.5 . . C606 C607 H60K 109.5 . . H60J C607 H60K 109.5 . . C606 C607 H60L 109.5 . . H60J C607 H60L 109.5 . . H60K C607 H60L 109.5 . . C610 C609 C508 113(3) . . C610 C609 H60M 109.0 . . C508 C609 H60M 109.0 . . C610 C609 H60N 109.0 . . C508 C609 H60N 109.0 . . H60M C609 H60N 107.8 . . C611 C610 C609 96(5) . . C611 C610 H61A 112.5 . . C609 C610 H61A 112.5 . . C611 C610 H61B 112.5 . . C609 C610 H61B 112.5 . . H61A C610 H61B 110.0 . . C610 C611 H61C 109.5 . . C610 C611 H61D 109.5 . . H61C C611 H61D 109.5 . . C610 C611 H61E 109.5 . . H61C C611 H61E 109.5 . . H61D C611 H61E 109.5 . . C513 C614 C615 103.2(19) . . C513 C614 H61F 111.1 . . C615 C614 H61F 111.1 . . C513 C614 H61G 111.1 . . C615 C614 H61G 111.1 . . H61F C614 H61G 109.1 . . C614 C615 H61H 109.5 . . C614 C615 H61I 109.5 . . H61H C615 H61I 109.5 . . C614 C615 H61J 109.5 . . H61H C615 H61J 109.5 . . H61I C615 H61J 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O1 C1 1.413(9) . O1 B10 1.433(9) . O2 B5 1.406(9) . O2 C10 1.433(9) . O3 C19 1.411(9) . O3 B9 1.434(9) . O4 B4 1.409(10) . O4 C28 1.436(10) . O5 B3 1.411(10) . O5 C37 1.414(9) . O6 C46 1.424(9) . O6 B2 1.428(9) . O7 C55 1.403(9) . O7 B1 1.417(9) . O8 B6 1.414(9) . O8 C64 1.431(9) . O9 C73 1.403(8) . O9 B11 1.437(9) . O10 B8 1.411(9) . O10 C82 1.418(8) . O11 B7 1.403(11) . O11 C91 1.404(11) . O12 B12 1.404(9) . O12 C100 1.414(9) . B1 B2 1.770(10) . B1 B10 1.784(12) . B1 B5 1.796(12) . B1 B6 1.836(11) . B1 B7 1.850(12) . B2 B8 1.797(11) . B2 B7 1.806(12) . B2 B10 1.827(12) . B2 B3 1.840(12) . B3 B8 1.802(11) . B3 B10 1.803(11) . B3 B4 1.830(11) . B3 B12 1.843(11) . B4 B10 1.796(12) . B4 B9 1.804(11) . B4 B5 1.831(11) . B4 B12 1.851(12) . B5 B6 1.802(11) . B5 B10 1.808(11) . B5 B9 1.811(11) . B6 B11 1.782(10) . B6 B7 1.792(11) . B6 B9 1.820(12) . B7 B11 1.795(12) . B7 B8 1.820(11) . B8 B12 1.810(12) . B8 B11 1.820(11) . B9 B11 1.791(11) . B9 B12 1.792(11) . B11 B12 1.788(11) . C8 F3 1.302(11) . C8 F1 1.329(13) . C8 F2 1.339(12) . C8 C6 1.494(13) . C9 F6 1.295(13) . C9 F4 1.331(12) . C9 F5 1.351(13) . C9 C4 1.475(13) . C9 F6A 1.47(4) . C9 F4A 1.50(4) . C17 F9 1.323(11) . C17 F8 1.342(12) . C17 F7 1.355(12) . C17 C15 1.490(13) . C18 F10A 1.23(4) . C18 F11A 1.21(4) . C18 F10 1.305(11) . C18 F11 1.319(15) . C18 F12 1.370(15) . C18 F12A 1.50(4) . C18 C13 1.501(13) . C26 F13 1.328(9) . C26 F15 1.328(9) . C26 F14 1.360(10) . C26 C22 1.516(12) . C27 F18 1.319(9) . C27 F17 1.333(10) . C27 F16 1.340(10) . C27 C24 1.491(12) . C35 F20 1.318(11) . C35 F19 1.327(12) . C35 F21 1.332(12) . C35 C31 1.487(14) . C36 F23 1.317(11) . C36 F24 1.318(11) . C36 F22 1.344(12) . C36 C33 1.518(12) . C44 F27 1.320(11) . C44 F25 1.328(11) . C44 F26 1.344(9) . C44 C42 1.496(12) . C45 F29 1.303(11) . C45 F28 1.338(11) . C45 F30 1.340(9) . C45 C40 1.495(12) . C53 F32 1.324(10) . C53 F33 1.328(9) . C53 F31 1.354(11) . C53 C49 1.492(12) . C54 F34 1.335(10) . C54 F36 1.342(10) . C54 F35 1.345(10) . C54 C51 1.505(11) . C62 F39 1.330(12) . C62 F38 1.341(11) . C62 F37 1.347(12) . C62 C60 1.505(12) . C63 F41 1.307(12) . C63 F42 1.313(12) . C63 F40 1.346(12) . C63 C58 1.519(14) . C71 F44 1.325(11) . C71 F43 1.325(9) . C71 F45 1.327(10) . C71 C67 1.502(12) . C72 F46 1.300(11) . C72 F48 1.309(11) . C72 F47 1.350(11) . C72 C69 1.508(12) . C80 F49 1.289(11) . C80 F51 1.302(11) . C80 F50 1.374(14) . C80 C76 1.495(12) . C81 F52 1.276(12) . C81 F54 1.312(11) . C81 F53 1.340(14) . C81 C78 1.514(12) . C89 F57 1.333(10) . C89 F55 1.336(10) . C89 F56 1.361(10) . C89 C85 1.498(12) . C90 F58A 1.24(3) . C90 F60A 1.30(4) . C90 F58 1.304(12) . C90 F59 1.320(13) . C90 F60 1.323(14) . C90 F59A 1.36(4) . C90 C87 1.515(11) . C98 F63A 1.25(3) . C98 F62 1.327(10) . C98 F63 1.333(13) . C98 F61 1.363(11) . C98 C96 1.441(13) . C98 F61A 1.45(4) . C99 F66 1.316(11) . C99 F65 1.323(10) . C99 F64 1.328(10) . C99 C94 1.511(12) . C107 F68 1.306(13) . C107 F69 1.308(14) . C107 F67 1.339(13) . C107 F69A 1.42(4) . C107 C105 1.470(16) . C107 F68A 1.48(4) . C107 F67A 1.69(4) . C108 F70A 1.08(3) . C108 F70 1.324(16) . C108 F71 1.328(13) . C108 F72 1.367(15) . C108 F72A 1.48(5) . C108 C103 1.483(17) . C108 F71A 1.75(4) . C1 C2 1.522(10) . C1 H1A 0.9900 . C1 H1B 0.9900 . C2 C3 1.381(11) . C2 C7 1.393(11) . C3 C4 1.402(12) . C3 H3 0.9500 . C4 C5 1.402(14) . C5 C6 1.371(13) . C5 H5 0.9500 . C6 C7 1.406(12) . C7 H7 0.9500 . C10 C11 1.493(10) . C10 H10A 0.9900 . C10 H10B 0.9900 . C11 C16 1.378(12) . C11 C12 1.405(10) . C12 C13 1.371(12) . C12 H12 0.9500 . C13 C14 1.380(14) . C14 C15 1.359(14) . C14 H14 0.9500 . C15 C16 1.411(12) . C16 H16 0.9500 . C19 C20 1.509(9) . C19 H19A 0.9900 . C19 H19B 0.9900 . C20 C21 1.381(11) . C20 C25 1.382(11) . C21 C22 1.412(10) . C21 H21 0.9500 . C22 C23 1.374(12) . C23 C24 1.414(11) . C23 H23 0.9500 . C24 C25 1.400(10) . C25 H25 0.9500 . C28 C29 1.487(13) . C28 H28A 0.9900 . C28 H28B 0.9900 . C29 C30 1.390(13) . C29 C34 1.401(13) . C30 C31 1.374(14) . C30 H30 0.9500 . C31 C32 1.388(14) . C32 C33 1.414(14) . C32 H32 0.9500 . C33 C34 1.397(13) . C34 H34 0.9500 . C37 C38 1.513(9) . C37 H37A 0.9900 . C37 H37B 0.9900 . C38 C43 1.371(11) . C38 C39 1.390(11) . C39 C40 1.404(11) . C39 H39 0.9500 . C40 C41 1.376(13) . C41 C42 1.359(14) . C41 H41 0.9500 . C42 C43 1.394(10) . C43 H43 0.9500 . C46 C47 1.507(9) . C46 H46A 0.9900 . C46 H46B 0.9900 . C47 C52 1.391(11) . C47 C48 1.397(11) . C48 C49 1.408(10) . C48 H48 0.9500 . C49 C50 1.394(13) . C50 C51 1.383(13) . C50 H50 0.9500 . C51 C52 1.357(11) . C52 H52 0.9500 . C55 C56 1.532(10) . C55 H55A 0.9900 . C55 H55B 0.9900 . C56 C57 1.383(13) . C56 C61 1.401(11) . C57 C58 1.377(13) . C57 H57 0.9500 . C58 C59 1.394(14) . C59 C60 1.359(16) . C59 H59 0.9500 . C60 C61 1.424(14) . C61 H61 0.9500 . C64 C65 1.494(9) . C64 H64A 0.9900 . C64 H64B 0.9900 . C65 C66 1.385(11) . C65 C70 1.419(10) . C66 C67 1.402(11) . C66 H66 0.9500 . C67 C68 1.355(13) . C68 C69 1.421(13) . C68 H68 0.9500 . C69 C70 1.361(11) . C70 H70 0.9500 . C73 C74 1.500(9) . C73 H73A 0.9900 . C73 H73B 0.9900 . C74 C75 1.372(11) . C74 C79 1.388(11) . C75 C76 1.403(11) . C75 H75 0.9500 . C76 C77 1.386(13) . C77 C78 1.372(12) . C77 H77 0.9500 . C78 C79 1.388(11) . C79 H79 0.9500 . C82 C83 1.508(10) . C82 H82A 0.9900 . C82 H82B 0.9900 . C83 C84 1.370(12) . C83 C88 1.406(9) . C84 C85 1.394(11) . C84 H84 0.9500 . C85 C86 1.383(11) . C86 C87 1.396(14) . C86 H86 0.9500 . C87 C88 1.417(12) . C88 H88 0.9500 . C91 C92 1.531(13) . C91 H91A 0.9900 . C91 H91B 0.9900 . C92 C97 1.391(12) . C92 C93 1.401(13) . C93 C94 1.376(13) . C93 H93 0.9500 . C94 C95 1.387(13) . C95 C96 1.403(13) . C95 H95 0.9500 . C96 C97 1.432(13) . C97 H97 0.9500 . C100 C101 1.503(10) . C100 H10C 0.9900 . C100 H10D 0.9900 . C101 C102 1.382(12) . C101 C106 1.386(12) . C102 C103 1.413(13) . C102 H102 0.9500 . C103 C104 1.349(19) . C104 C105 1.392(18) . C104 H104 0.9500 . C105 C106 1.397(12) . C106 H106 0.9500 . O200 B200 1.404(9) . O200 C200 1.415(9) . O201 B202 1.404(9) . O201 C209 1.423(9) . O202 B208 1.423(9) . O202 C218 1.433(7) . O203 B206 1.422(8) . O203 C227 1.428(9) . O204 B205 1.395(8) . O204 C236 1.413(8) . O205 B203 1.417(8) . O205 C245 1.424(8) . O206 B204 1.416(9) . O206 C254 1.426(8) . O207 B207 1.431(8) . O207 C263 1.432(9) . O208 B201 1.388(8) . O208 C272 1.421(8) . O209 C281 1.416(8) . O209 B209 1.425(8) . O300 C290 1.404(8) . O300 B300 1.414(9) . O301 B301 1.402(8) . O301 C299 1.420(8) . B200 B209 1.778(10) . B200 B203 1.785(9) . B200 B204 1.832(11) . B200 B201 1.843(10) . B200 B202 1.853(11) . B201 B208 1.793(10) . B201 B209 1.799(10) . B201 B207 1.821(10) . B201 B202 1.857(10) . B202 B203 1.784(10) . B202 B208 1.802(10) . B202 B300 1.805(10) . B203 B204 1.804(11) . B203 B205 1.838(10) . B203 B300 1.848(10) . B204 B205 1.794(10) . B204 B206 1.817(10) . B204 B209 1.828(10) . B205 B206 1.820(10) . B205 B300 1.830(10) . B205 B301 1.841(11) . B206 B207 1.783(10) . B206 B209 1.828(10) . B206 B301 1.841(11) . B207 B301 1.792(10) . B207 B208 1.820(11) . B207 B209 1.835(11) . B208 B300 1.815(10) . B208 B301 1.843(10) . B300 B301 1.782(10) . C207 F202 1.327(11) . C207 F200 1.337(10) . C207 F201 1.350(10) . C207 C203 1.499(11) . C208 F205 1.313(9) . C208 F203 1.318(11) . C208 F204 1.350(12) . C208 C205 1.495(12) . C216 F206 1.330(10) . C216 F207 1.333(10) . C216 F208 1.333(10) . C216 C212 1.502(10) . C217 F210 1.320(9) . C217 F209 1.331(9) . C217 F211 1.333(9) . C217 C214 1.496(10) . C225 F313 1.26(3) . C225 F212 1.322(13) . C225 F214 1.336(10) . C225 F213 1.371(14) . C225 F312 1.40(2) . C225 C221 1.514(10) . C226 F316 1.25(2) . C226 F217 1.340(13) . C226 F216 1.342(14) . C226 F215 1.345(15) . C226 F317 1.36(3) . C226 F315 1.37(2) . C226 C223 1.512(11) . C234 F218 1.322(10) . C234 F219 1.326(10) . C234 F220 1.342(9) . C234 C230 1.521(12) . C235 F221 1.324(10) . C235 F222 1.328(10) . C235 F223 1.343(10) . C235 C232 1.505(11) . C243 F326 1.30(2) . C243 F226 1.302(14) . C243 F225 1.307(14) . C243 F324 1.33(2) . C243 F224 1.352(14) . C243 F325 1.36(2) . C243 C239 1.501(11) . C244 F228 1.319(10) . C244 F229 1.331(9) . C244 F227 1.336(11) . C244 C241 1.489(12) . C252 F231 1.303(10) . C252 F230 1.332(10) . C252 F232 1.339(9) . C252 C250 1.501(12) . C253 F233 1.295(10) . C253 F235 1.303(11) . C253 F234 1.322(11) . C253 C248 1.519(12) . C261 F236 1.299(10) . C261 F237 1.325(10) . C261 F238 1.340(9) . C261 C259 1.497(11) . C262 F239 1.301(10) . C262 F241 1.327(9) . C262 F240 1.328(10) . C262 C257 1.490(11) . C270 F243 1.337(11) . C270 F244 1.339(11) . C270 F242 1.343(9) . C270 C268 1.486(14) . C271 F247 1.317(12) . C271 F246 1.320(11) . C271 F245 1.336(10) . C271 C266 1.534(13) . C279 F350 1.26(2) . C279 F250 1.303(14) . C279 F349 1.33(2) . C279 F248 1.331(13) . C279 F249 1.334(13) . C279 F348 1.39(2) . C279 C277 1.521(10) . C288 F252 1.312(10) . C288 F253 1.331(10) . C288 F251 1.359(10) . C288 C286 1.503(12) . C289 F256 1.329(10) . C289 F255 1.338(10) . C289 F254 1.365(10) . C289 C284 1.486(11) . C298 F359 1.19(2) . C298 F358 1.288(18) . C298 F259 1.306(13) . C298 F258 1.335(13) . C298 F257 1.361(13) . C298 F357 1.417(14) . C298 C293 1.504(11) . C296 F261 1.258(15) . C296 F262 1.306(15) . C296 F260 1.365(16) . C296 C295 1.612(18) . F260 C396 1.32(2) . F261 C396 1.38(2) . C396 F362 1.35(2) . C396 C295 1.53(3) . C306 F264 1.324(10) . C306 F263 1.328(10) . C306 F265 1.335(9) . C306 C304 1.518(10) . C307 F268 1.323(11) . C307 F266 1.327(9) . C307 F267 1.328(10) . C307 C302 1.491(12) . C280 F269 1.319(10) . C280 F270 1.321(9) . C280 F271 1.342(10) . C280 C275 1.493(12) . C200 C201 1.506(9) . C200 H20A 0.9900 . C200 H20B 0.9900 . C201 C206 1.389(11) . C201 C202 1.410(10) . C202 C203 1.387(10) . C202 H202 0.9500 . C203 C204 1.385(13) . C204 C205 1.375(12) . C204 H204 0.9500 . C205 C206 1.386(10) . C206 H206 0.9500 . C209 C210 1.524(9) . C209 H20C 0.9900 . C209 H20D 0.9900 . C210 C215 1.386(10) . C210 C211 1.400(11) . C211 C212 1.382(10) . C211 H211 0.9500 . C212 C213 1.370(11) . C213 C214 1.398(11) . C213 H213 0.9500 . C214 C215 1.397(10) . C215 H215 0.9500 . C218 C219 1.506(10) . C218 H21A 0.9900 . C218 H21B 0.9900 . C219 C224 1.362(11) . C219 C220 1.428(9) . C220 C221 1.383(11) . C220 H220 0.9500 . C221 C222 1.362(12) . C222 C223 1.382(12) . C222 H222 0.9500 . C223 C224 1.395(11) . C224 H224 0.9500 . C227 C228 1.509(10) . C227 H22A 0.9900 . C227 H22B 0.9900 . C228 C233 1.378(11) . C228 C229 1.399(11) . C229 C230 1.407(10) . C229 H229 0.9500 . C230 C231 1.371(13) . C231 C232 1.376(12) . C231 H231 0.9500 . C232 C233 1.409(11) . C233 H233 0.9500 . C236 C237 1.511(9) . C236 H23A 0.9900 . C236 H23B 0.9900 . C237 C242 1.375(11) . C237 C238 1.406(10) . C238 C239 1.388(11) . C238 H238 0.9500 . C239 C240 1.391(13) . C240 C241 1.356(12) . C240 H240 0.9500 . C241 C242 1.398(10) . C242 H242 0.9500 . C245 C246 1.508(9) . C245 H24A 0.9900 . C245 H24B 0.9900 . C246 C251 1.391(11) . C246 C247 1.401(11) . C247 C248 1.384(10) . C247 H247 0.9500 . C248 C249 1.403(13) . C249 C250 1.396(12) . C249 H249 0.9500 . C250 C251 1.402(10) . C251 H251 0.9500 . C254 C255 1.526(10) . C254 H25A 0.9900 . C254 H25B 0.9900 . C255 C260 1.383(10) . C255 C256 1.386(11) . C256 C257 1.393(11) . C256 H256 0.9500 . C257 C258 1.379(11) . C258 C259 1.379(13) . C258 H258 0.9500 . C259 C260 1.421(11) . C260 H260 0.9500 . C263 C264 1.516(9) . C263 H26A 0.9900 . C263 H26B 0.9900 . C264 C269 1.391(12) . C264 C265 1.405(11) . C265 C266 1.390(11) . C265 H265 0.9500 . C266 C267 1.391(15) . C267 C268 1.365(14) . C267 H267 0.9500 . C268 C269 1.405(10) . C269 H269 0.9500 . C272 C273 1.525(9) . C272 H27A 0.9900 . C272 H27B 0.9900 . C273 C274 1.381(11) . C273 C278 1.411(10) . C274 C275 1.386(10) . C274 H274 0.9500 . C275 C276 1.405(10) . C276 C277 1.391(13) . C276 H276 0.9500 . C277 C278 1.392(11) . C278 H278 0.9500 . C281 C282 1.510(10) . C281 H28Y 0.9900 . C281 H28Z 0.9900 . C282 C283 1.366(10) . C282 C287 1.404(11) . C283 C284 1.404(12) . C283 H283 0.9500 . C284 C285 1.395(13) . C285 C286 1.373(12) . C285 H285 0.9500 . C286 C287 1.391(11) . C287 H287 0.9500 . C290 C291 1.503(9) . C290 H29A 0.9900 . C290 H29B 0.9900 . C291 C292 1.378(10) . C291 C297 1.379(11) . C292 C293 1.396(10) . C292 H292 0.9500 . C293 C294 1.376(13) . C294 C295 1.349(16) . C294 H294 0.9500 . C295 C297 1.387(13) . C297 H297 0.9500 . C299 C300 1.502(9) . C299 H29C 0.9900 . C299 H29D 0.9900 . C300 C301 1.375(11) . C300 C305 1.404(10) . C301 C302 1.410(9) . C301 H301 0.9500 . C302 C303 1.389(11) . C303 C304 1.374(12) . C303 H303 0.9500 . C304 C305 1.392(10) . C305 H305 0.9500 . N400 C412 1.523(11) . N400 C408 1.535(12) . N400 C404 1.537(11) . N400 C400 1.550(9) . C400 C401 1.524(12) . C400 H40A 0.9900 . C400 H40B 0.9900 . C401 C402 1.513(13) . C401 H40C 0.9900 . C401 H40D 0.9900 . C402 C403 1.479(15) . C402 H402 0.9900 . C402 H422 0.9900 . C403 H40E 0.9800 . C403 H40F 0.9800 . C403 H40G 0.9800 . C404 C405 1.511(10) . C404 H40H 0.9900 . C404 H40I 0.9900 . C405 C406 1.521(12) . C405 H40J 0.9900 . C405 H40K 0.9900 . C406 C407 1.509(12) . C406 H40L 0.9900 . C406 H40M 0.9900 . C407 H40N 0.9800 . C407 H40O 0.9800 . C407 H40P 0.9800 . C408 C409 1.499(13) . C408 H40Q 0.9900 . C408 H40R 0.9900 . C409 C410 1.54(2) . C409 H40S 0.9900 . C409 H40T 0.9900 . C410 C411 1.52(2) . C410 C421 1.555(19) . C410 H41A 0.9900 . C410 H41B 0.9900 . C410 H490 0.9900 . C410 H491 0.9900 . C411 H41C 0.9800 . C411 H41D 0.9800 . C411 H41E 0.9800 . C421 H41W 0.9800 . C421 H41Y 0.9800 . C421 H41Z 0.9800 . C412 C413 1.520(19) . C412 H41F 0.9900 . C412 H41G 0.9900 . C413 C414 1.50(2) . C413 C424 1.64(2) . C413 H41H 0.9900 . C413 H41I 0.9900 . C413 H480 0.9900 . C413 H481 0.9900 . C414 C415 1.53(3) . C414 H41J 0.9900 . C414 H41K 0.9900 . C415 H41P 0.9800 . C415 H41Q 0.9800 . C415 H41R 0.9800 . C424 C425 1.49(2) . C424 H41M 0.9900 . C424 H41N 0.9900 . C425 H41S 0.9800 . C425 H41T 0.9800 . C425 H41U 0.9800 . N500 C504 1.490(14) . N500 C508 1.506(12) . N500 C500 1.514(10) . N500 C512 1.542(15) . C500 C601 1.46(2) . C500 C501 1.574(18) . C500 H500 0.9900 . C500 H501 0.9900 . C500 H502 0.9900 . C500 H503 0.9900 . C501 C502 1.570(19) . C501 H50A 0.9900 . C501 H50B 0.9900 . C502 C503 1.59(2) . C502 H50C 0.9900 . C502 H50D 0.9900 . C503 H50E 0.9800 . C503 H50F 0.9800 . C503 H50G 0.9800 . C504 C505 1.470(18) . C504 H50H 0.9900 . C504 H50I 0.9900 . C505 C606 1.52(3) . C505 C506 1.54(2) . C505 H504 0.9900 . C505 H505 0.9900 . C505 H506 0.9900 . C505 H507 0.9900 . C506 C507 1.56(2) . C506 H50J 0.9900 . C506 H50K 0.9900 . C507 H50L 0.9800 . C507 H50M 0.9800 . C507 H50N 0.9800 . C508 C509 1.544(19) . C508 C609 1.58(2) . C508 H554 0.9900 . C508 H555 0.9900 . C508 H556 0.9900 . C508 H557 0.9900 . C509 C510 1.54(2) . C509 H50O 0.9900 . C509 H50P 0.9900 . C510 C511 1.46(3) . C510 H51A 0.9900 . C510 H51B 0.9900 . C511 H51C 0.9800 . C511 H51D 0.9800 . C511 H51E 0.9800 . C512 C513 1.429(15) . C512 H51F 0.9900 . C512 H51G 0.9900 . C513 C614 1.48(2) . C513 C514 1.541(18) . C513 H508 0.9900 . C513 H509 0.9900 . C513 H510 0.9900 . C513 H511 0.9900 . C514 C515 1.542(18) . C514 H51H 0.9900 . C514 H51I 0.9900 . C515 H51J 0.9800 . C515 H51K 0.9800 . C515 H51L 0.9800 . C601 C602 1.50(3) . C601 H60A 0.9900 . C601 H60B 0.9900 . C602 C603 1.51(3) . C602 H60C 0.9900 . C602 H60D 0.9900 . C603 H60E 0.9800 . C603 H60F 0.9800 . C603 H60G 0.9800 . C606 C607 1.54(3) . C606 H60H 0.9900 . C606 H60I 0.9900 . C607 H60J 0.9800 . C607 H60K 0.9800 . C607 H60L 0.9800 . C609 C610 1.56(3) . C609 H60M 0.9900 . C609 H60N 0.9900 . C610 C611 1.52(3) . C610 H61A 0.9900 . C610 H61B 0.9900 . C611 H61C 0.9800 . C611 H61D 0.9800 . C611 H61E 0.9800 . C614 C615 1.52(2) . C614 H61F 0.9900 . C614 H61G 0.9900 . C615 H61H 0.9800 . C615 H61I 0.9800 . C615 H61J 0.9800 .