#------------------------------------------------------------------------------ #$Date: 2020-10-06 11:38:38 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257518 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705217.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_7705217 loop_ _publ_author_name 'Shida, Naoki' 'Owaki, Satoshi' 'Eguchi, Hiroshi' 'Nishikawa, Takanobu' 'Tomita, Ikuyoshi' 'Inagi, Shinsuke' _publ_section_title ; Bis(pentafluorophenyl)-o-carborane and its arylthio derivatives: synthesis, electrochemistry and optical properties. ; _journal_issue 37 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 12985 _journal_page_last 12989 _journal_paper_doi 10.1039/d0dt02205e _journal_volume 49 _journal_year 2020 _chemical_formula_sum 'C26 H20 B10 F8 S2' _chemical_formula_weight 656.64 _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2020-06-19 deposited with the CCDC. 2020-08-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 28.3905(12) _cell_length_b 7.0545(4) _cell_length_c 28.8336(15) _cell_measurement_reflns_used 36979 _cell_measurement_temperature 93(2) _cell_measurement_theta_max 27.61 _cell_measurement_theta_min 3.02 _cell_volume 5774.8(5) _computing_cell_refinement 'RAPID AUTO' _computing_data_collection 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_publication_material 'Yadokari-XG (Wakita, Nemoto et al., 2009)' _computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 93(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'rigaku raxis rapid' _diffrn_measurement_method 'oscillation method' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0695 _diffrn_reflns_av_unetI/netI 0.0652 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 51450 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.486 _diffrn_reflns_theta_min 3.058 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.257 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.4179 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.511 _exptl_crystal_description needle _exptl_crystal_F_000 2640 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.881 _refine_diff_density_min -1.290 _refine_diff_density_rms 0.178 _refine_ls_abs_structure_details ; Flack x determined using 3875 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.34(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.459 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 829 _refine_ls_number_reflns 13117 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.459 _refine_ls_R_factor_all 0.1312 _refine_ls_R_factor_gt 0.1171 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3492 _refine_ls_wR_factor_ref 0.3603 _reflns_Friedel_coverage 0.958 _reflns_Friedel_fraction_full 0.993 _reflns_Friedel_fraction_max 0.989 _reflns_number_gt 10537 _reflns_number_total 13117 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02205e3.cif _cod_data_source_block 3a _cod_depositor_comments 'Adding full bibliography for 7705216--7705217.cif.' _cod_database_code 7705217 _shelx_shelxl_version_number 2018/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.962 _shelx_estimated_absorpt_t_max 0.975 _shelx_res_file ; TITL owk7_a_a.res in Pna2(1) owk7.res created by SHELXL-2018/1 at 21:50:06 on 25-May-2020 REM Yadorkari-X generated CELL 0.71075 28.3905 7.0545 28.8336 90.0000 90.0000 90.0000 ZERR 8.0 0.0012 0.0004 0.0015 0.0000 0.0000 0.0000 LATT -1 SYMM -X, -Y, 1/2+Z SYMM 1/2-X, 1/2+Y, 1/2+Z SYMM 1/2+X, 1/2-Y, +Z REM SPGR Pna21 orthorhombic SFAC C H B F S UNIT 208 160 80 64 16 SIZE 0.15 0.10 0.10 TEMP -180.0 L.S. 100 FMAP 2 PLAN -50 ACTA CONF LIST 4 BOND $H OMIT 6 1 0 OMIT 12 1 2 OMIT 12 1 -2 OMIT 2 2 4 OMIT 2 2 0 OMIT 10 1 0 OMIT 2 1 0 OMIT 2 2 -4 OMIT 6 3 -15 OMIT 6 3 15 OMIT 6 3 0 OMIT 10 2 17 OMIT 10 0 -5 OMIT 10 0 5 OMIT 6 2 -6 OMIT 6 3 2 OMIT 6 4 9 OMIT 4 3 2 OMIT 10 3 8 OMIT 10 3 -8 OMIT 4 3 -2 OMIT 8 2 -9 OMIT 6 2 6 OMIT 8 2 9 OMIT 14 1 0 OMIT 2 3 0 OMIT 10 2 -17 OMIT 10 3 7 OMIT 8 5 8 OMIT 10 3 -7 OMIT 8 5 -8 OMIT 14 2 -5 OMIT 14 0 -6 OMIT 2 5 5 OMIT 18 2 -6 OMIT 6 3 -2 OMIT 22 1 1 OMIT 6 4 -9 OMIT 12 2 -17 OMIT 18 1 3 OMIT 14 0 6 OMIT 6 2 -1 OMIT 12 2 17 OMIT 20 1 -4 OMIT 14 2 5 OMIT 16 2 2 OMIT 2 5 -5 OMIT 16 2 -2 OMIT 22 1 -1 OMIT 6 2 1 OMIT 14 2 2 OMIT 8 2 -20 WGHT 0.200000 FVAR 0.16033 S001 5 0.368259 -0.214216 0.416906 11.00000 0.04494 0.07796 = 0.02338 0.00262 0.00503 -0.02803 S002 5 0.620774 0.149070 0.446299 11.00000 0.04494 0.04699 = 0.02748 -0.00400 -0.00747 0.00894 S003 5 0.627189 0.823918 0.555747 11.00000 0.03866 0.05647 = 0.02898 0.00070 -0.00725 0.00571 S004 5 0.882486 1.203881 0.591268 11.00000 0.03328 0.07004 = 0.03728 0.02150 0.00008 -0.01135 F005 4 0.383288 -0.356292 0.321004 11.00000 0.04911 0.03455 = 0.03454 0.00855 0.00560 -0.00484 F006 4 0.570847 -0.101911 0.290456 11.00000 0.04207 0.02771 = 0.03087 -0.00173 -0.00574 0.00124 F007 4 0.421597 -0.197269 0.250548 11.00000 0.03315 0.04025 = 0.02264 0.00194 0.00366 -0.00588 F008 4 0.674724 0.473468 0.594044 11.00000 0.04550 0.03028 = 0.02886 -0.00248 -0.00989 0.00253 F009 4 0.453288 0.349960 0.344770 11.00000 0.05035 0.02671 = 0.02888 -0.00174 0.00672 -0.00583 F00A 4 0.536313 0.541629 0.324989 11.00000 0.05132 0.02315 = 0.03040 0.00107 -0.01190 0.00268 F00B 4 0.414117 0.180293 0.413525 11.00000 0.04840 0.05888 = 0.02379 -0.00749 0.00981 -0.00597 F00C 4 0.714860 0.423928 0.673564 11.00000 0.04266 0.02579 = 0.02973 -0.00467 -0.00762 0.00151 F00D 4 0.831860 1.145232 0.756709 11.00000 0.04575 0.02709 = 0.03072 -0.00149 0.00309 -0.00496 F00E 4 0.796337 0.628930 0.656046 11.00000 0.03994 0.03687 = 0.02528 -0.00691 0.00342 -0.00193 F00F 4 0.639517 1.107126 0.632070 11.00000 0.04273 0.03286 = 0.04906 0.00536 -0.00622 0.00660 F00G 4 0.608964 -0.138994 0.371348 11.00000 0.04902 0.02855 = 0.03619 0.00261 -0.00770 0.00592 C00H 1 0.399261 -0.179939 0.327109 11.00000 0.01948 0.03965 = 0.02093 0.00457 -0.00487 -0.01667 F00I 4 0.677943 1.065040 0.713084 11.00000 0.04374 0.03057 = 0.03514 -0.00647 -0.00393 0.00785 F00J 4 0.574336 0.499728 0.405456 11.00000 0.05981 0.03180 = 0.03336 -0.00787 -0.01272 -0.00226 F00K 4 0.833102 0.814449 0.588621 11.00000 0.05898 0.04909 = 0.02043 0.00788 0.00260 -0.00728 C30 1 0.671417 0.764017 0.515946 11.00000 0.04077 0.02963 = 0.00964 -0.00122 -0.00066 0.00171 F00M 4 0.871275 1.315376 0.688234 11.00000 0.03673 0.03415 = 0.04176 0.00410 -0.00280 -0.00981 C00N 1 0.522067 0.241564 0.257476 11.00000 0.03268 0.01247 = 0.01939 0.00177 0.00228 -0.00170 C00O 1 0.837338 1.216226 0.548400 11.00000 0.04076 0.04053 = 0.04373 0.01120 0.00439 -0.00775 C00P 1 0.786608 0.772816 0.751835 11.00000 0.02163 0.02298 = 0.01305 -0.00293 -0.00179 -0.00173 C00Q 1 0.546918 0.221662 0.303442 11.00000 0.03199 0.02871 = 0.01008 0.00383 0.00060 -0.00350 C00R 1 0.440428 0.093783 0.291487 11.00000 0.02128 0.02953 = 0.02459 0.00402 -0.00138 -0.00176 C00S 1 0.698010 0.600968 0.664313 11.00000 0.03127 0.02321 = 0.02962 -0.00181 -0.00641 0.00037 C00T 1 0.831446 1.054998 0.714895 11.00000 0.02821 0.04084 = 0.03229 -0.00760 -0.00449 -0.00094 C00U 1 0.458405 -0.276797 0.449515 11.00000 0.06606 0.04520 = 0.02369 -0.00170 0.00544 0.01189 AFIX 43 H1 2 0.467268 -0.310693 0.418846 11.00000 -1.20000 AFIX 0 C00V 1 0.677192 0.621831 0.622327 11.00000 0.05729 0.02929 = 0.02256 -0.00113 -0.00948 0.00322 C00W 1 0.436705 0.172453 0.335722 11.00000 0.03604 0.02704 = 0.02749 -0.00397 0.00237 -0.01162 C00X 1 0.415625 0.084957 0.373170 11.00000 0.03284 0.03689 = 0.02451 0.00014 -0.00042 -0.01062 C00Y 1 0.680186 0.913449 0.684210 11.00000 0.02817 0.03363 = 0.02886 -0.00587 -0.00206 0.00197 C00Z 1 0.591016 0.176494 0.392480 11.00000 0.04953 0.02470 = 0.02614 0.00283 0.00017 0.00077 C010 1 0.567723 0.050428 0.318480 11.00000 0.03233 0.01974 = 0.02373 -0.00212 0.00303 0.00083 C011 1 0.573233 0.349334 0.379102 11.00000 0.03509 0.02564 = 0.02400 -0.00700 0.00623 0.00315 C012 1 0.591991 0.291046 0.529380 11.00000 0.04315 0.05002 = 0.03978 -0.01544 -0.01564 0.00369 AFIX 43 H2 2 0.624688 0.312074 0.534132 11.00000 -1.20000 AFIX 0 C013 1 0.753393 0.777330 0.487391 11.00000 0.05747 0.04649 = 0.02749 -0.00623 0.00781 -0.01496 AFIX 43 H3 2 0.785973 0.798570 0.492817 11.00000 -1.20000 AFIX 0 C014 1 0.853217 1.077450 0.635192 11.00000 0.03701 0.03319 = 0.02601 0.00752 -0.00278 0.00034 C015 1 0.395863 -0.096309 0.370022 11.00000 0.03350 0.04716 = 0.03568 0.00583 -0.00041 -0.00198 C016 1 0.589596 0.028083 0.360517 11.00000 0.03310 0.03074 = 0.02430 0.00138 -0.00516 0.00131 C017 1 0.658949 0.940268 0.640241 11.00000 0.02479 0.03430 = 0.02939 0.00187 0.00067 -0.00278 C018 1 0.420990 -0.090332 0.288781 11.00000 0.02970 0.03143 = 0.02626 0.00278 0.00904 -0.00207 C019 1 0.513361 0.304339 0.558367 11.00000 0.06584 0.05788 = 0.04158 -0.01102 0.01240 0.01566 AFIX 43 H4 2 0.491975 0.331564 0.582817 11.00000 -1.20000 AFIX 0 C01A 1 0.770471 1.258170 0.476172 11.00000 0.06878 0.05166 = 0.02783 0.00440 -0.02748 0.00421 AFIX 43 H5 2 0.746887 1.273320 0.453094 11.00000 -1.20000 AFIX 0 C01B 1 0.657084 0.679663 0.474139 11.00000 0.05541 0.04314 = 0.02343 0.00107 -0.01044 -0.01250 AFIX 43 H6 2 0.625119 0.643443 0.470087 11.00000 -1.20000 AFIX 0 C01C 1 0.813183 0.804561 0.665737 11.00000 0.03202 0.03701 = 0.03439 -0.00778 0.00797 -0.01249 C01D 1 0.400312 -0.157959 0.504398 11.00000 0.05647 0.04065 = 0.03872 0.01263 0.01299 -0.00299 AFIX 43 H7 2 0.369940 -0.107245 0.510504 11.00000 -1.20000 AFIX 0 C01E 1 0.559993 0.325094 0.563691 11.00000 0.06051 0.04537 = 0.03080 -0.01070 -0.01542 0.02063 AFIX 43 H8 2 0.571402 0.365818 0.593018 11.00000 -1.20000 AFIX 0 C01F 1 0.737035 0.710160 0.445661 11.00000 0.04256 0.05548 = 0.03190 0.00604 0.00093 -0.00873 AFIX 43 H9 2 0.758346 0.704279 0.420301 11.00000 -1.20000 AFIX 0 B01G 3 0.470226 0.287510 0.156857 11.00000 0.03382 0.03650 = 0.01582 0.00135 -0.00542 -0.00210 AFIX 153 H21 2 0.453152 0.302718 0.122038 11.00000 -1.20000 AFIX 0 C01H 1 0.655641 0.792016 0.609531 11.00000 0.02804 0.03466 = 0.03241 -0.00108 -0.00276 0.00143 C01I 1 0.762850 1.291603 0.521232 11.00000 0.06122 0.04949 = 0.03285 -0.01059 -0.00159 -0.00062 AFIX 43 H10 2 0.731675 1.325288 0.529913 11.00000 -1.20000 AFIX 0 C01J 1 0.833307 0.894259 0.630146 11.00000 0.02787 0.05541 = 0.02398 -0.00040 0.00195 -0.00312 B01K 3 0.696069 0.757072 0.794189 11.00000 0.03428 0.02262 = 0.01829 -0.00494 0.01480 -0.00478 AFIX 153 H22 2 0.658135 0.800135 0.795839 11.00000 -1.20000 AFIX 0 C01L 1 0.465568 0.173888 0.250917 11.00000 0.02819 0.02004 = 0.01992 -0.00158 0.00509 0.00189 C01M 1 0.794140 1.282474 0.554570 11.00000 0.05223 0.05061 = 0.03354 0.00383 -0.00376 -0.00193 AFIX 43 H11 2 0.785422 1.325420 0.584595 11.00000 -1.20000 AFIX 0 C01N 1 0.718757 0.813390 0.522102 11.00000 0.04728 0.04888 = 0.03266 -0.00786 -0.00500 -0.00734 AFIX 43 H12 2 0.728085 0.872654 0.550226 11.00000 -1.20000 AFIX 0 C01O 1 0.820440 1.193597 0.465314 11.00000 0.05203 0.05870 = 0.03469 -0.02033 0.00863 -0.00977 AFIX 43 H13 2 0.829887 1.171574 0.434169 11.00000 -1.20000 AFIX 0 B01P 3 0.438260 0.332785 0.211192 11.00000 0.03128 0.03091 = 0.03037 0.00507 -0.00208 0.00338 AFIX 153 H23 2 0.400495 0.378000 0.213129 11.00000 -1.20000 AFIX 0 C01Q 1 0.551246 0.371950 0.335582 11.00000 0.04061 0.02876 = 0.02810 -0.00968 -0.00546 0.00729 B01R 3 0.480677 0.414743 0.251391 11.00000 0.03245 0.02895 = 0.01872 -0.00015 -0.00386 0.00157 AFIX 153 H24 2 0.470380 0.513009 0.280166 11.00000 -1.20000 AFIX 0 C01S 1 0.703602 0.748007 0.696171 11.00000 0.01559 0.02793 = 0.03131 -0.00221 -0.00067 -0.00087 B01T 3 0.763994 0.462371 0.806327 11.00000 0.03862 0.03842 = 0.01990 -0.00096 0.00220 -0.01259 AFIX 153 H25 2 0.771084 0.311064 0.815797 11.00000 -1.20000 AFIX 0 C01U 1 0.852075 1.167269 0.501564 11.00000 0.05786 0.03505 = 0.04062 0.00744 -0.00038 -0.00870 AFIX 43 H14 2 0.882703 1.118288 0.495869 11.00000 -1.20000 AFIX 0 C01V 1 0.411850 -0.215473 0.460157 11.00000 0.04040 0.05020 = 0.01507 0.00273 -0.01233 -0.01104 B01W 3 0.455861 0.096309 0.193948 11.00000 0.02638 0.03242 = 0.02061 0.00259 -0.00005 -0.00022 AFIX 153 H26 2 0.428902 -0.012598 0.184241 11.00000 -1.20000 AFIX 0 C01X 1 0.527631 0.196657 0.479003 11.00000 0.03836 0.04856 = 0.03996 -0.00311 0.00373 -0.01012 AFIX 43 H15 2 0.516325 0.149808 0.450189 11.00000 -1.20000 AFIX 0 B01Y 3 0.511337 0.113320 0.166769 11.00000 0.03410 0.03786 = 0.01127 -0.00379 -0.00139 -0.00502 AFIX 153 H27 2 0.521642 0.012420 0.138548 11.00000 -1.20000 AFIX 0 B01Z 3 0.507711 0.041194 0.225198 11.00000 0.03434 0.02884 = 0.01493 -0.00854 -0.00407 0.00505 AFIX 153 H28 2 0.515362 -0.107345 0.236659 11.00000 -1.20000 AFIX 0 C020 1 0.431907 -0.173373 0.538979 11.00000 0.09864 0.03472 = 0.03750 0.00162 -0.00688 -0.00495 AFIX 43 H16 2 0.423508 -0.135174 0.569471 11.00000 -1.20000 AFIX 0 B021 3 0.719629 0.599261 0.833920 11.00000 0.03593 0.04448 = 0.02139 -0.00694 -0.00273 0.00616 AFIX 153 H29 2 0.697627 0.537860 0.862448 11.00000 -1.20000 AFIX 0 B022 3 0.712566 0.528620 0.775006 11.00000 0.02316 0.03870 = 0.02712 -0.00428 0.00137 -0.00551 AFIX 153 H30 2 0.685977 0.421543 0.763296 11.00000 -1.20000 AFIX 0 C023 1 0.497297 0.238994 0.513940 11.00000 0.03085 0.03978 = 0.05530 0.00846 0.01083 -0.00327 AFIX 43 H17 2 0.464428 0.224922 0.508815 11.00000 -1.20000 AFIX 0 B024 3 0.741983 0.914413 0.777144 11.00000 0.04105 0.04175 = 0.02097 -0.00122 0.00400 -0.00545 AFIX 153 H31 2 0.735265 1.064243 0.766132 11.00000 -1.20000 AFIX 0 C025 1 0.689547 0.648562 0.438399 11.00000 0.05615 0.05702 = 0.03106 -0.00392 -0.00172 -0.00105 AFIX 43 H18 2 0.680390 0.588667 0.410300 11.00000 -1.20000 AFIX 0 B026 3 0.483664 0.490821 0.192076 11.00000 0.04035 0.01582 = 0.03060 0.00047 0.00019 -0.00001 AFIX 153 H32 2 0.475164 0.639244 0.181117 11.00000 -1.20000 AFIX 0 C027 1 0.574554 0.222802 0.486170 11.00000 0.03487 0.03560 = 0.03544 -0.00164 -0.00466 -0.00635 B028 3 0.736181 0.842263 0.834479 11.00000 0.04033 0.03649 = 0.01521 -0.00935 0.00430 -0.00415 AFIX 153 H33 2 0.724872 0.944222 0.862093 11.00000 -1.20000 AFIX 0 C029 1 0.490698 -0.284897 0.486523 11.00000 0.08722 0.04932 = 0.04424 0.00048 -0.01061 0.02637 AFIX 43 H19 2 0.522652 -0.319292 0.481540 11.00000 -1.20000 AFIX 0 C02A 1 0.810296 0.873670 0.710937 11.00000 0.02370 0.03480 = 0.02787 0.00464 0.00195 0.00537 B02B 3 0.536743 0.431128 0.222586 11.00000 0.04294 0.03059 = 0.01937 0.00606 0.00002 0.00172 AFIX 153 H34 2 0.563685 0.540988 0.231678 11.00000 -1.20000 AFIX 0 B02C 3 0.528948 0.351158 0.165254 11.00000 0.04399 0.03029 = 0.02048 -0.00037 0.00276 0.00100 AFIX 153 H35 2 0.550896 0.410165 0.136385 11.00000 -1.20000 AFIX 0 B02D 3 0.794562 0.850319 0.808872 11.00000 0.02716 0.03288 = 0.03039 -0.00415 -0.00734 0.00324 AFIX 153 H36 2 0.821671 0.956587 0.819840 11.00000 -1.20000 AFIX 0 C02E 1 0.726270 0.725165 0.743574 11.00000 0.02145 0.02723 = 0.02365 -0.00335 -0.00307 -0.00263 B02F 3 0.768498 0.541428 0.748042 11.00000 0.03172 0.02258 = 0.03158 0.00226 0.00170 0.00108 AFIX 153 H37 2 0.778620 0.446022 0.718637 11.00000 -1.20000 AFIX 0 B02G 3 0.809521 0.624242 0.791386 11.00000 0.02567 0.03359 = 0.03257 0.00342 -0.00371 -0.00150 AFIX 153 H38 2 0.847490 0.581198 0.790896 11.00000 -1.20000 AFIX 0 B02H 3 0.552808 0.194055 0.207368 11.00000 0.02898 0.02893 = 0.03511 -0.00070 0.00093 -0.00220 AFIX 153 H39 2 0.590385 0.145746 0.206951 11.00000 -1.20000 AFIX 0 B02I 3 0.780116 0.653345 0.843768 11.00000 0.03870 0.03579 = 0.02296 0.00451 -0.00052 0.00699 AFIX 153 H40 2 0.797641 0.628098 0.878016 11.00000 -1.20000 AFIX 0 C02J 1 0.853683 1.150417 0.679993 11.00000 0.04586 0.03242 = 0.03838 0.01049 0.00336 0.01967 C02K 1 0.474037 -0.240411 0.530993 11.00000 0.07609 0.03838 = 0.02574 0.00559 0.00286 0.00970 AFIX 43 H20 2 0.494448 -0.260039 0.556656 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM owk7_a_a.res in Pna2(1) REM R1 = 0.1171 for 10537 Fo > 4sig(Fo) and 0.1312 for all 13117 data REM 829 parameters refined using 1 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.881, deepest hole -1.290, 1-sigma level 0.178 Q1 1 0.6142 0.3773 0.4483 11.00000 0.05 1.88 Q2 1 0.8379 1.3523 0.7570 11.00000 0.05 1.32 Q3 1 0.6000 -0.3458 0.3715 11.00000 0.05 1.31 Q4 1 0.6316 0.6559 0.5537 11.00000 0.05 1.29 Q5 1 0.5427 -0.0315 0.3249 11.00000 0.05 1.22 Q6 1 0.3711 -0.3126 0.4210 11.00000 0.05 1.15 Q7 1 0.8815 1.3127 0.5875 11.00000 0.05 1.15 Q8 1 0.6695 1.0168 0.5957 11.00000 0.05 1.13 Q9 1 0.8318 0.6689 0.5896 11.00000 0.05 1.10 Q10 1 0.5619 0.6097 0.2880 11.00000 0.05 1.10 Q11 1 0.7179 1.0772 0.6718 11.00000 0.05 1.08 Q12 1 0.5749 0.0150 0.4078 11.00000 0.05 1.02 Q13 1 0.6882 0.4110 0.7119 11.00000 0.05 0.99 Q14 1 0.4145 -0.3308 0.2489 11.00000 0.05 0.95 Q15 1 0.4109 0.3330 0.4132 11.00000 0.05 0.91 Q16 1 0.3776 -0.1275 0.3192 11.00000 0.05 0.89 Q17 1 0.8735 1.1878 0.6911 11.00000 0.05 0.87 Q18 1 0.5056 0.4554 0.2234 11.00000 0.05 0.83 Q19 1 0.7946 0.8703 0.6518 11.00000 0.05 0.78 Q20 1 0.6602 0.8369 0.4702 11.00000 0.05 0.77 Q21 1 0.4586 0.3993 0.1889 11.00000 0.05 0.77 Q22 1 0.4419 0.3980 0.2909 11.00000 0.05 0.76 Q23 1 0.8562 1.4203 0.6327 11.00000 0.05 0.75 Q24 1 0.4592 0.1561 0.3519 11.00000 0.05 0.75 Q25 1 0.4230 -0.4126 0.2852 11.00000 0.05 0.74 Q26 1 0.4104 0.3998 0.3765 11.00000 0.05 0.71 Q27 1 0.8311 1.4284 0.7071 11.00000 0.05 0.70 Q28 1 0.7951 0.7042 0.7499 11.00000 0.05 0.70 Q29 1 0.7699 1.2579 0.4338 11.00000 0.05 0.69 Q30 1 0.6947 0.9131 0.6593 11.00000 0.05 0.68 Q31 1 0.6604 0.2798 0.6304 11.00000 0.05 0.66 Q32 1 0.7275 1.2268 0.5406 11.00000 0.05 0.66 Q33 1 0.4617 0.3468 0.2556 11.00000 0.05 0.66 Q34 1 0.4081 0.2609 0.3213 11.00000 0.05 0.64 Q35 1 0.7672 0.9583 0.7415 11.00000 0.05 0.64 Q36 1 0.4822 -0.0089 0.1919 11.00000 0.05 0.63 Q37 1 0.5642 0.3116 0.4891 11.00000 0.05 0.63 Q38 1 0.6915 0.8680 0.6192 11.00000 0.05 0.63 Q39 1 0.7946 0.6671 0.8134 11.00000 0.05 0.63 Q40 1 0.5693 0.4754 0.3181 11.00000 0.05 0.63 Q41 1 0.5460 0.1060 0.3350 11.00000 0.05 0.62 Q42 1 0.5415 0.1949 0.5718 11.00000 0.05 0.62 Q43 1 0.4378 0.1812 0.2159 11.00000 0.05 0.62 Q44 1 0.7486 0.7584 0.4112 11.00000 0.05 0.62 Q45 1 0.5306 -0.2589 0.2605 11.00000 0.05 0.61 Q46 1 0.7471 0.5765 0.7814 11.00000 0.05 0.60 Q47 1 0.6388 0.3945 0.6339 11.00000 0.05 0.60 Q48 1 0.6733 0.7196 0.5105 11.00000 0.05 0.60 Q49 1 0.5807 0.4615 0.3582 11.00000 0.05 0.59 Q50 1 0.5834 0.1774 0.5351 11.00000 0.05 0.59 ; _shelx_res_checksum 64993 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' 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 S001 S 0.36826(13) -0.2142(6) 0.41691(11) 0.0488(9) Uani 1 1 d . . . . . S002 S 0.62077(11) 0.1491(5) 0.44630(10) 0.0398(7) Uani 1 1 d . . . . . S003 S 0.62719(11) 0.8239(5) 0.55575(10) 0.0414(7) Uani 1 1 d . . . . . S004 S 0.88249(11) 1.2039(6) 0.59127(12) 0.0469(8) Uani 1 1 d . . . . . F005 F 0.3833(3) -0.3563(10) 0.3210(2) 0.0394(16) Uani 1 1 d . . . . . F006 F 0.5708(2) -0.1019(9) 0.2905(2) 0.0336(14) Uani 1 1 d . . . . . F007 F 0.4216(2) -0.1973(10) 0.2505(2) 0.0320(14) Uani 1 1 d . . . . . F008 F 0.6747(2) 0.4735(10) 0.5940(2) 0.0349(14) Uani 1 1 d . . . . . F009 F 0.4533(3) 0.3500(9) 0.3448(2) 0.0353(15) Uani 1 1 d . . . . . F00A F 0.5363(2) 0.5416(9) 0.3250(2) 0.0350(14) Uani 1 1 d . . . . . F00B F 0.4141(3) 0.1803(12) 0.4135(2) 0.0437(18) Uani 1 1 d . . . . . F00C F 0.7149(2) 0.4239(9) 0.6736(2) 0.0327(14) Uani 1 1 d . . . . . F00D F 0.8319(2) 1.1452(9) 0.7567(2) 0.0345(14) Uani 1 1 d . . . . . F00E F 0.7963(2) 0.6289(10) 0.6560(2) 0.0340(14) Uani 1 1 d . . . . . F00F F 0.6395(3) 1.1071(10) 0.6321(3) 0.0416(16) Uani 1 1 d . . . . . F00G F 0.6090(3) -0.1390(10) 0.3713(2) 0.0379(15) Uani 1 1 d . . . . . C00H C 0.3993(3) -0.1799(16) 0.3271(3) 0.027(2) Uani 1 1 d . . . . . F00I F 0.6779(2) 1.0650(10) 0.7131(2) 0.0365(14) Uani 1 1 d . . . . . F00J F 0.5743(3) 0.4997(11) 0.4055(2) 0.0417(16) Uani 1 1 d . . . . . F00K F 0.8331(3) 0.8144(12) 0.5886(2) 0.0428(17) Uani 1 1 d . . . . . C30 C 0.6714(4) 0.7640(15) 0.5159(3) 0.027(2) Uani 1 1 d . . . . . F00M F 0.8713(2) 1.3154(11) 0.6882(3) 0.0375(16) Uani 1 1 d . . . . . C00N C 0.5221(4) 0.2416(12) 0.2575(3) 0.0215(19) Uani 1 1 d . . . . . C00O C 0.8373(5) 1.216(2) 0.5484(5) 0.042(3) Uani 1 1 d . . . . . C00P C 0.7866(3) 0.7728(13) 0.7518(3) 0.0192(17) Uani 1 1 d . . . . . C00Q C 0.5469(4) 0.2217(15) 0.3034(3) 0.024(2) Uani 1 1 d . . . . . C00R C 0.4404(3) 0.0938(15) 0.2915(3) 0.025(2) Uani 1 1 d . . . . . C00S C 0.6980(4) 0.6010(15) 0.6643(4) 0.028(2) Uani 1 1 d . . . . . C00T C 0.8314(4) 1.0550(18) 0.7149(4) 0.034(2) Uani 1 1 d . . . . . C00U C 0.4584(6) -0.277(2) 0.4495(4) 0.045(3) Uani 1 1 d . . . . . H1 H 0.467268 -0.310693 0.418846 0.054 Uiso 1 1 calc R U . . . C00V C 0.6772(5) 0.6218(17) 0.6223(4) 0.036(3) Uani 1 1 d . . . . . C00W C 0.4367(4) 0.1725(16) 0.3357(4) 0.030(2) Uani 1 1 d . . . . . C00X C 0.4156(4) 0.0850(17) 0.3732(4) 0.031(2) Uani 1 1 d . . . . . C00Y C 0.6802(4) 0.9134(17) 0.6842(4) 0.030(2) Uani 1 1 d . . . . . C00Z C 0.5910(5) 0.1765(16) 0.3925(4) 0.033(2) Uani 1 1 d . . . . . C010 C 0.5677(4) 0.0504(14) 0.3185(3) 0.0253(19) Uani 1 1 d . . . . . C011 C 0.5732(4) 0.3493(15) 0.3791(4) 0.028(2) Uani 1 1 d . . . . . C012 C 0.5920(5) 0.291(2) 0.5294(5) 0.044(3) Uani 1 1 d . . . . . H2 H 0.624688 0.312074 0.534132 0.053 Uiso 1 1 calc R U . . . C013 C 0.7534(6) 0.777(2) 0.4874(4) 0.044(3) Uani 1 1 d . . . . . H3 H 0.785973 0.798570 0.492817 0.053 Uiso 1 1 calc R U . . . C014 C 0.8532(4) 1.0775(17) 0.6352(4) 0.032(2) Uani 1 1 d . . . . . C015 C 0.3959(4) -0.096(2) 0.3700(4) 0.039(3) Uani 1 1 d . . . . . C016 C 0.5896(4) 0.0281(16) 0.3605(4) 0.029(2) Uani 1 1 d . . . . . C017 C 0.6589(4) 0.9403(16) 0.6402(4) 0.029(2) Uani 1 1 d . . . . . C018 C 0.4210(4) -0.0903(16) 0.2888(4) 0.029(2) Uani 1 1 d . . . . . C019 C 0.5134(6) 0.304(2) 0.5584(5) 0.055(4) Uani 1 1 d . . . . . H4 H 0.491975 0.331564 0.582817 0.066 Uiso 1 1 calc R U . . . C01A C 0.7705(6) 1.258(2) 0.4762(5) 0.049(4) Uani 1 1 d . . . . . H5 H 0.746887 1.273320 0.453094 0.059 Uiso 1 1 calc R U . . . C01B C 0.6571(5) 0.680(2) 0.4741(4) 0.041(3) Uani 1 1 d . . . . . H6 H 0.625119 0.643443 0.470087 0.049 Uiso 1 1 calc R U . . . C01C C 0.8132(4) 0.8046(18) 0.6657(4) 0.034(2) Uani 1 1 d . . . . . C01D C 0.4003(5) -0.158(2) 0.5044(5) 0.045(3) Uani 1 1 d . . . . . H7 H 0.369940 -0.107245 0.510504 0.054 Uiso 1 1 calc R U . . . C01E C 0.5600(5) 0.325(2) 0.5637(4) 0.046(3) Uani 1 1 d . . . . . H8 H 0.571402 0.365818 0.593018 0.055 Uiso 1 1 calc R U . . . C01F C 0.7370(5) 0.710(2) 0.4457(5) 0.043(3) Uani 1 1 d . . . . . H9 H 0.758346 0.704279 0.420301 0.052 Uiso 1 1 calc R U . . . B01G B 0.4702(5) 0.2875(19) 0.1569(4) 0.029(2) Uani 1 1 d . . . . . H21 H 0.453152 0.302718 0.122038 0.034 Uiso 1 1 calc R U . . . C01H C 0.6556(4) 0.7920(18) 0.6095(4) 0.032(2) Uani 1 1 d . . . . . C01I C 0.7629(6) 1.292(2) 0.5212(5) 0.048(3) Uani 1 1 d . . . . . H10 H 0.731675 1.325288 0.529913 0.057 Uiso 1 1 calc R U . . . C01J C 0.8333(4) 0.894(2) 0.6301(4) 0.036(3) Uani 1 1 d . . . . . B01K B 0.6961(5) 0.7571(16) 0.7942(4) 0.025(2) Uani 1 1 d . . . . . H22 H 0.658135 0.800135 0.795839 0.030 Uiso 1 1 calc R U . . . C01L C 0.4656(3) 0.1739(14) 0.2509(3) 0.0227(19) Uani 1 1 d . . . . . C01M C 0.7941(5) 1.282(2) 0.5546(5) 0.045(3) Uani 1 1 d . . . . . H11 H 0.785422 1.325420 0.584595 0.055 Uiso 1 1 calc R U . . . C01N C 0.7188(5) 0.813(2) 0.5221(5) 0.043(3) Uani 1 1 d . . . . . H12 H 0.728085 0.872654 0.550226 0.052 Uiso 1 1 calc R U . . . C01O C 0.8204(5) 1.194(2) 0.4653(5) 0.048(3) Uani 1 1 d . . . . . H13 H 0.829887 1.171574 0.434169 0.058 Uiso 1 1 calc R U . . . B01P B 0.4383(4) 0.3328(18) 0.2112(4) 0.031(2) Uani 1 1 d . . . . . H23 H 0.400495 0.378000 0.213129 0.037 Uiso 1 1 calc R U . . . C01Q C 0.5512(4) 0.3719(16) 0.3356(4) 0.032(2) Uani 1 1 d . . . . . B01R B 0.4807(4) 0.4147(17) 0.2514(4) 0.027(2) Uani 1 1 d . . . . . H24 H 0.470380 0.513009 0.280166 0.032 Uiso 1 1 calc R U . . . C01S C 0.7036(3) 0.7480(14) 0.6962(4) 0.025(2) Uani 1 1 d . . . . . B01T B 0.7640(5) 0.462(2) 0.8063(4) 0.032(3) Uani 1 1 d . . . . . H25 H 0.771084 0.311064 0.815797 0.039 Uiso 1 1 calc R U . . . C01U C 0.8521(6) 1.1673(19) 0.5016(5) 0.045(3) Uani 1 1 d . . . . . H14 H 0.882703 1.118288 0.495869 0.053 Uiso 1 1 calc R U . . . C01V C 0.4119(4) -0.2155(19) 0.4602(4) 0.035(3) Uani 1 1 d . . . . . B01W B 0.4559(4) 0.0963(18) 0.1939(4) 0.026(2) Uani 1 1 d . . . . . H26 H 0.428902 -0.012598 0.184241 0.032 Uiso 1 1 calc R U . . . C01X C 0.5276(5) 0.197(2) 0.4790(5) 0.042(3) Uani 1 1 d . . . . . H15 H 0.516325 0.149808 0.450189 0.051 Uiso 1 1 calc R U . . . B01Y B 0.5113(4) 0.1133(19) 0.1668(4) 0.028(2) Uani 1 1 d . . . . . H27 H 0.521642 0.012420 0.138548 0.033 Uiso 1 1 calc R U . . . B01Z B 0.5077(4) 0.0412(17) 0.2252(4) 0.026(2) Uani 1 1 d . . . . . H28 H 0.515362 -0.107345 0.236659 0.031 Uiso 1 1 calc R U . . . C020 C 0.4319(7) -0.173(2) 0.5390(5) 0.057(4) Uani 1 1 d . . . . . H16 H 0.423508 -0.135174 0.569471 0.068 Uiso 1 1 calc R U . . . B021 B 0.7196(5) 0.599(2) 0.8339(4) 0.034(3) Uani 1 1 d . . . . . H29 H 0.697627 0.537860 0.862448 0.041 Uiso 1 1 calc R U . . . B022 B 0.7126(4) 0.5286(19) 0.7750(4) 0.030(2) Uani 1 1 d . . . . . H30 H 0.685977 0.421543 0.763296 0.036 Uiso 1 1 calc R U . . . C023 C 0.4973(5) 0.2390(18) 0.5139(5) 0.042(3) Uani 1 1 d . . . . . H17 H 0.464428 0.224922 0.508815 0.050 Uiso 1 1 calc R U . . . B024 B 0.7420(5) 0.914(2) 0.7771(4) 0.035(3) Uani 1 1 d . . . . . H31 H 0.735265 1.064243 0.766132 0.042 Uiso 1 1 calc R U . . . C025 C 0.6895(5) 0.649(2) 0.4384(5) 0.048(3) Uani 1 1 d . . . . . H18 H 0.680390 0.588667 0.410300 0.058 Uiso 1 1 calc R U . . . B026 B 0.4837(4) 0.4908(16) 0.1921(4) 0.029(2) Uani 1 1 d . . . . . H32 H 0.475164 0.639244 0.181117 0.035 Uiso 1 1 calc R U . . . C027 C 0.5746(5) 0.2228(18) 0.4862(4) 0.035(3) Uani 1 1 d . . . . . B028 B 0.7362(5) 0.8423(19) 0.8345(4) 0.031(3) Uani 1 1 d . . . . . H33 H 0.724872 0.944222 0.862093 0.037 Uiso 1 1 calc R U . . . C029 C 0.4907(8) -0.285(2) 0.4865(5) 0.060(4) Uani 1 1 d . . . . . H19 H 0.522652 -0.319292 0.481540 0.072 Uiso 1 1 calc R U . . . C02A C 0.8103(4) 0.8737(16) 0.7109(4) 0.029(2) Uani 1 1 d . . . . . B02B B 0.5367(5) 0.4311(19) 0.2226(4) 0.031(2) Uani 1 1 d . . . . . H34 H 0.563685 0.540988 0.231678 0.037 Uiso 1 1 calc R U . . . B02C B 0.5289(5) 0.3512(18) 0.1653(4) 0.032(3) Uani 1 1 d . . . . . H35 H 0.550896 0.410165 0.136385 0.038 Uiso 1 1 calc R U . . . B02D B 0.7946(4) 0.8503(18) 0.8089(4) 0.030(2) Uani 1 1 d . . . . . H36 H 0.821671 0.956587 0.819840 0.036 Uiso 1 1 calc R U . . . C02E C 0.7263(4) 0.7252(15) 0.7436(4) 0.024(2) Uani 1 1 d . . . . . B02F B 0.7685(4) 0.5414(17) 0.7480(4) 0.029(2) Uani 1 1 d . . . . . H37 H 0.778620 0.446022 0.718637 0.034 Uiso 1 1 calc R U . . . B02G B 0.8095(4) 0.6242(19) 0.7914(5) 0.031(2) Uani 1 1 d . . . . . H38 H 0.847490 0.581198 0.790896 0.037 Uiso 1 1 calc R U . . . B02H B 0.5528(4) 0.1941(18) 0.2074(5) 0.031(3) Uani 1 1 d . . . . . H39 H 0.590385 0.145746 0.206951 0.037 Uiso 1 1 calc R U . . . B02I B 0.7801(5) 0.6533(19) 0.8438(4) 0.032(3) Uani 1 1 d . . . . . H40 H 0.797641 0.628098 0.878016 0.039 Uiso 1 1 calc R U . . . C02J C 0.8537(5) 1.1504(18) 0.6800(5) 0.039(3) Uani 1 1 d . . . . . C02K C 0.4740(7) -0.2404(19) 0.5310(5) 0.047(3) Uani 1 1 d . . . . . H20 H 0.494448 -0.260039 0.556656 0.056 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S001 0.0449(18) 0.078(2) 0.0234(13) 0.0026(15) 0.0050(13) -0.0280(17) S002 0.0449(16) 0.0470(18) 0.0275(13) -0.0040(12) -0.0075(12) 0.0089(13) S003 0.0387(15) 0.056(2) 0.0290(14) 0.0007(13) -0.0073(12) 0.0057(13) S004 0.0333(15) 0.070(2) 0.0373(17) 0.0215(16) 0.0001(13) -0.0114(14) F005 0.049(4) 0.035(4) 0.035(4) 0.009(3) 0.006(3) -0.005(3) F006 0.042(3) 0.028(3) 0.031(3) -0.002(3) -0.006(3) 0.001(3) F007 0.033(3) 0.040(4) 0.023(3) 0.002(3) 0.004(2) -0.006(3) F008 0.045(4) 0.030(3) 0.029(3) -0.002(3) -0.010(3) 0.003(3) F009 0.050(4) 0.027(3) 0.029(3) -0.002(2) 0.007(3) -0.006(3) F00A 0.051(4) 0.023(3) 0.030(3) 0.001(2) -0.012(3) 0.003(3) F00B 0.048(4) 0.059(5) 0.024(3) -0.007(3) 0.010(3) -0.006(4) F00C 0.043(3) 0.026(3) 0.030(3) -0.005(3) -0.008(3) 0.002(3) F00D 0.046(4) 0.027(3) 0.031(3) -0.001(3) 0.003(3) -0.005(3) F00E 0.040(4) 0.037(4) 0.025(3) -0.007(3) 0.003(3) -0.002(3) F00F 0.043(4) 0.033(4) 0.049(4) 0.005(3) -0.006(3) 0.007(3) F00G 0.049(4) 0.029(3) 0.036(3) 0.003(3) -0.008(3) 0.006(3) C00H 0.019(4) 0.040(6) 0.021(5) 0.005(4) -0.005(4) -0.017(4) F00I 0.044(4) 0.031(3) 0.035(3) -0.006(3) -0.004(3) 0.008(3) F00J 0.060(4) 0.032(4) 0.033(3) -0.008(3) -0.013(3) -0.002(3) F00K 0.059(5) 0.049(4) 0.020(3) 0.008(3) 0.003(3) -0.007(3) C30 0.041(6) 0.030(5) 0.010(4) -0.001(3) -0.001(4) 0.002(4) F00M 0.037(3) 0.034(4) 0.042(4) 0.004(3) -0.003(3) -0.010(3) C00N 0.033(5) 0.012(4) 0.019(4) 0.002(3) 0.002(4) -0.002(3) C00O 0.041(7) 0.041(7) 0.044(7) 0.011(6) 0.004(6) -0.008(5) C00P 0.022(4) 0.023(4) 0.013(4) -0.003(3) -0.002(3) -0.002(3) C00Q 0.032(5) 0.029(5) 0.010(4) 0.004(3) 0.001(4) -0.003(4) C00R 0.021(4) 0.030(5) 0.025(5) 0.004(4) -0.001(4) -0.002(4) C00S 0.031(5) 0.023(5) 0.030(5) -0.002(4) -0.006(4) 0.000(4) C00T 0.028(5) 0.041(6) 0.032(5) -0.008(5) -0.004(4) -0.001(4) C00U 0.066(9) 0.045(7) 0.024(5) -0.002(5) 0.005(6) 0.012(6) C00V 0.057(7) 0.029(6) 0.023(5) -0.001(4) -0.009(5) 0.003(5) C00W 0.036(6) 0.027(5) 0.027(5) -0.004(4) 0.002(4) -0.012(4) C00X 0.033(5) 0.037(6) 0.025(5) 0.000(4) 0.000(4) -0.011(4) C00Y 0.028(5) 0.034(6) 0.029(5) -0.006(4) -0.002(4) 0.002(4) C00Z 0.050(7) 0.025(5) 0.026(5) 0.003(4) 0.000(5) 0.001(5) C010 0.032(5) 0.020(5) 0.024(5) -0.002(4) 0.003(4) 0.001(4) C011 0.035(5) 0.026(5) 0.024(5) -0.007(4) 0.006(4) 0.003(4) C012 0.043(7) 0.050(8) 0.040(7) -0.015(6) -0.016(6) 0.004(6) C013 0.057(8) 0.046(8) 0.027(6) -0.006(5) 0.008(6) -0.015(6) C014 0.037(5) 0.033(6) 0.026(5) 0.008(4) -0.003(4) 0.000(4) C015 0.034(6) 0.047(7) 0.036(6) 0.006(5) 0.000(5) -0.002(5) C016 0.033(5) 0.031(5) 0.024(5) 0.001(4) -0.005(4) 0.001(4) C017 0.025(5) 0.034(6) 0.029(5) 0.002(4) 0.001(4) -0.003(4) C018 0.030(5) 0.031(6) 0.026(5) 0.003(4) 0.009(4) -0.002(4) C019 0.066(10) 0.058(9) 0.042(8) -0.011(7) 0.012(7) 0.016(7) C01A 0.069(10) 0.052(8) 0.028(6) 0.004(5) -0.027(7) 0.004(7) C01B 0.055(8) 0.043(7) 0.023(5) 0.001(5) -0.010(5) -0.012(6) C01C 0.032(6) 0.037(6) 0.034(6) -0.008(5) 0.008(5) -0.012(5) C01D 0.056(8) 0.041(7) 0.039(7) 0.013(5) 0.013(6) -0.003(6) C01E 0.061(8) 0.045(8) 0.031(6) -0.011(5) -0.015(6) 0.021(6) C01F 0.043(7) 0.055(8) 0.032(6) 0.006(6) 0.001(5) -0.009(6) B01G 0.034(6) 0.036(6) 0.016(5) 0.001(4) -0.005(4) -0.002(5) C01H 0.028(5) 0.035(6) 0.032(6) -0.001(5) -0.003(4) 0.001(4) C01I 0.061(9) 0.049(8) 0.033(6) -0.011(6) -0.002(6) -0.001(6) C01J 0.028(5) 0.055(8) 0.024(5) 0.000(5) 0.002(4) -0.003(5) B01K 0.034(6) 0.023(6) 0.018(5) -0.005(4) 0.015(4) -0.005(4) C01L 0.028(5) 0.020(5) 0.020(4) -0.002(3) 0.005(4) 0.002(3) C01M 0.052(8) 0.051(8) 0.034(6) 0.004(6) -0.004(6) -0.002(6) C01N 0.047(7) 0.049(7) 0.033(6) -0.008(5) -0.005(5) -0.007(6) C01O 0.052(8) 0.059(9) 0.035(6) -0.020(6) 0.009(6) -0.010(6) B01P 0.031(6) 0.031(6) 0.030(6) 0.005(5) -0.002(5) 0.003(5) C01Q 0.041(6) 0.029(6) 0.028(5) -0.010(4) -0.005(4) 0.007(4) B01R 0.032(6) 0.029(6) 0.019(5) 0.000(4) -0.004(4) 0.002(4) C01S 0.016(4) 0.028(5) 0.031(5) -0.002(4) -0.001(4) -0.001(3) B01T 0.039(6) 0.038(7) 0.020(5) -0.001(5) 0.002(5) -0.013(5) C01U 0.058(8) 0.035(7) 0.041(7) 0.007(5) 0.000(6) -0.009(6) C01V 0.040(6) 0.050(7) 0.015(5) 0.003(4) -0.012(4) -0.011(5) B01W 0.026(5) 0.032(6) 0.021(5) 0.003(4) 0.000(4) 0.000(4) C01X 0.038(7) 0.049(8) 0.040(6) -0.003(6) 0.004(5) -0.010(5) B01Y 0.034(6) 0.038(6) 0.011(4) -0.004(4) -0.001(4) -0.005(5) B01Z 0.034(6) 0.029(6) 0.015(5) -0.009(4) -0.004(4) 0.005(5) C020 0.099(13) 0.035(7) 0.038(7) 0.002(5) -0.007(8) -0.005(8) B021 0.036(6) 0.044(7) 0.021(5) -0.007(5) -0.003(5) 0.006(5) B022 0.023(5) 0.039(7) 0.027(5) -0.004(5) 0.001(4) -0.006(5) C023 0.031(6) 0.040(7) 0.055(8) 0.008(6) 0.011(6) -0.003(5) B024 0.041(7) 0.042(7) 0.021(5) -0.001(5) 0.004(5) -0.005(5) C025 0.056(8) 0.057(9) 0.031(6) -0.004(6) -0.002(6) -0.001(6) B026 0.040(6) 0.016(5) 0.031(6) 0.000(4) 0.000(5) 0.000(4) C027 0.035(6) 0.036(6) 0.035(6) -0.002(5) -0.005(5) -0.006(5) B028 0.040(6) 0.036(7) 0.015(5) -0.009(4) 0.004(4) -0.004(5) C029 0.087(13) 0.049(9) 0.044(8) 0.000(7) -0.011(8) 0.026(8) C02A 0.024(5) 0.035(6) 0.028(5) 0.005(4) 0.002(4) 0.005(4) B02B 0.043(7) 0.031(6) 0.019(5) 0.006(4) 0.000(5) 0.002(5) B02C 0.044(7) 0.030(6) 0.020(5) 0.000(4) 0.003(5) 0.001(5) B02D 0.027(6) 0.033(6) 0.030(6) -0.004(5) -0.007(5) 0.003(4) C02E 0.021(5) 0.027(5) 0.024(5) -0.003(4) -0.003(4) -0.003(4) B02F 0.032(6) 0.023(6) 0.032(6) 0.002(4) 0.002(5) 0.001(4) B02G 0.026(5) 0.034(6) 0.033(6) 0.003(5) -0.004(5) -0.002(5) B02H 0.029(6) 0.029(6) 0.035(7) -0.001(5) 0.001(5) -0.002(5) B02I 0.039(6) 0.036(7) 0.023(5) 0.005(5) -0.001(5) 0.007(5) C02J 0.046(6) 0.032(6) 0.038(6) 0.010(5) 0.003(5) 0.020(5) C02K 0.076(11) 0.038(7) 0.026(6) 0.006(5) 0.003(6) 0.010(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 _geom_angle_publ_flag C01V S001 C015 103.4(6) . . ? C00Z S002 C027 100.2(6) . . ? C30 S003 C01H 102.5(5) . . ? C014 S004 C00O 100.6(6) . . ? F005 C00H C015 119.6(9) . . ? F005 C00H C018 117.5(9) . . ? C015 C00H C018 122.8(10) . . ? C01N C30 C01B 119.5(11) . . ? C01N C30 S003 123.0(9) . . ? C01B C30 S003 117.2(10) . . ? C00Q C00N C01L 121.2(8) . . ? C00Q C00N B01R 118.7(8) . . ? C01L C00N B01R 62.3(6) . . ? C00Q C00N B02H 118.8(9) . . ? C01L C00N B02H 109.5(8) . . ? B01R C00N B02H 113.8(8) . . ? C00Q C00N B02B 118.2(8) . . ? C01L C00N B02B 112.6(8) . . ? B01R C00N B02B 63.3(7) . . ? B02H C00N B02B 62.5(7) . . ? C00Q C00N B01Z 120.3(8) . . ? C01L C00N B01Z 59.1(6) . . ? B01R C00N B01Z 111.4(8) . . ? B02H C00N B01Z 60.8(7) . . ? B02B C00N B01Z 112.0(8) . . ? C01M C00O C01U 118.3(14) . . ? C01M C00O S004 126.1(12) . . ? C01U C00O S004 115.2(11) . . ? C02A C00P B02G 129.9(8) . . ? C02A C00P B02F 121.6(8) . . ? B02G C00P B02F 64.2(7) . . ? C02A C00P B02D 121.5(8) . . ? B02G C00P B02D 60.4(7) . . ? B02F C00P B02D 113.4(8) . . ? C02A C00P C02E 114.3(8) . . ? B02G C00P C02E 110.4(8) . . ? B02F C00P C02E 61.2(6) . . ? B02D C00P C02E 108.2(7) . . ? C02A C00P B024 111.7(8) . . ? B02G C00P B024 110.4(8) . . ? B02F C00P B024 110.4(8) . . ? B02D C00P B024 61.8(7) . . ? C02E C00P B024 57.8(6) . . ? C010 C00Q C01Q 113.8(9) . . ? C010 C00Q C00N 123.0(9) . . ? C01Q C00Q C00N 123.2(9) . . ? C00W C00R C018 112.7(9) . . ? C00W C00R C01L 127.3(9) . . ? C018 C00R C01L 119.7(9) . . ? C00V C00S F00C 115.3(9) . . ? C00V C00S C01S 123.9(10) . . ? F00C C00S C01S 120.8(9) . . ? F00D C00T C02J 114.7(11) . . ? F00D C00T C02A 119.7(10) . . ? C02J C00T C02A 125.5(11) . . ? C029 C00U C01V 117.0(12) . . ? C029 C00U H1 121.5 . . ? C01V C00U H1 121.5 . . ? F008 C00V C00S 119.1(10) . . ? F008 C00V C01H 119.5(10) . . ? C00S C00V C01H 121.3(11) . . ? F009 C00W C00X 114.3(9) . . ? F009 C00W C00R 121.0(9) . . ? C00X C00W C00R 124.8(10) . . ? F00B C00X C00W 117.8(10) . . ? F00B C00X C015 120.0(10) . . ? C00W C00X C015 122.1(10) . . ? F00I C00Y C01S 122.2(10) . . ? F00I C00Y C017 115.1(10) . . ? C01S C00Y C017 122.6(10) . . ? C011 C00Z C016 118.0(11) . . ? C011 C00Z S002 121.1(9) . . ? C016 C00Z S002 120.6(9) . . ? F006 C010 C016 114.1(9) . . ? F006 C010 C00Q 121.7(9) . . ? C016 C010 C00Q 124.0(9) . . ? F00J C011 C00Z 123.3(10) . . ? F00J C011 C01Q 115.9(10) . . ? C00Z C011 C01Q 120.8(10) . . ? C01E C012 C027 117.5(13) . . ? C01E C012 H2 121.2 . . ? C027 C012 H2 121.2 . . ? C01F C013 C01N 116.3(14) . . ? C01F C013 H3 121.9 . . ? C01N C013 H3 121.9 . . ? C02J C014 C01J 115.9(11) . . ? C02J C014 S004 118.5(10) . . ? C01J C014 S004 125.2(9) . . ? C00H C015 C00X 115.0(10) . . ? C00H C015 S001 121.1(10) . . ? C00X C015 S001 123.9(10) . . ? F00G C016 C010 119.6(10) . . ? F00G C016 C00Z 119.7(9) . . ? C010 C016 C00Z 120.7(10) . . ? F00F C017 C01H 122.3(10) . . ? F00F C017 C00Y 117.2(10) . . ? C01H C017 C00Y 120.3(11) . . ? F007 C018 C00R 124.0(9) . . ? F007 C018 C00H 113.4(9) . . ? C00R C018 C00H 122.5(10) . . ? C01E C019 C023 116.8(13) . . ? C01E C019 H4 121.6 . . ? C023 C019 H4 121.6 . . ? C01I C01A C01O 113.8(13) . . ? C01I C01A H5 123.1 . . ? C01O C01A H5 123.1 . . ? C025 C01B C30 120.5(12) . . ? C025 C01B H6 119.8 . . ? C30 C01B H6 119.8 . . ? C01J C01C F00E 115.2(11) . . ? C01J C01C C02A 125.3(12) . . ? F00E C01C C02A 119.4(10) . . ? C020 C01D C01V 120.2(14) . . ? C020 C01D H7 119.9 . . ? C01V C01D H7 119.9 . . ? C019 C01E C012 123.7(13) . . ? C019 C01E H8 118.1 . . ? C012 C01E H8 118.1 . . ? C013 C01F C025 123.4(13) . . ? C013 C01F H9 118.3 . . ? C025 C01F H9 118.3 . . ? B01Y B01G B02C 60.8(7) . . ? B01Y B01G B01W 60.7(7) . . ? B02C B01G B01W 109.4(8) . . ? B01Y B01G B026 109.4(8) . . ? B02C B01G B026 60.9(7) . . ? B01W B01G B026 108.4(8) . . ? B01Y B01G B01P 108.5(8) . . ? B02C B01G B01P 108.0(8) . . ? B01W B01G B01P 60.2(7) . . ? B026 B01G B01P 59.0(7) . . ? B01Y B01G H21 120.8 . . ? B02C B01G H21 120.9 . . ? B01W B01G H21 121.0 . . ? B026 B01G H21 121.4 . . ? B01P B01G H21 122.2 . . ? C017 C01H C00V 117.0(10) . . ? C017 C01H S003 120.1(9) . . ? C00V C01H S003 122.9(9) . . ? C01M C01I C01A 126.4(16) . . ? C01M C01I H10 116.8 . . ? C01A C01I H10 116.8 . . ? F00K C01J C01C 119.5(12) . . ? F00K C01J C014 118.8(10) . . ? C01C C01J C014 121.6(11) . . ? C02E B01K B021 106.7(8) . . ? C02E B01K B028 106.8(8) . . ? B021 B01K B028 61.7(8) . . ? C02E B01K B022 58.6(6) . . ? B021 B01K B022 61.2(7) . . ? B028 B01K B022 110.6(9) . . ? C02E B01K B024 58.6(6) . . ? B021 B01K B024 107.5(10) . . ? B028 B01K B024 59.2(7) . . ? B022 B01K B024 106.7(8) . . ? C02E B01K H22 123.7 . . ? B021 B01K H22 121.2 . . ? B028 B01K H22 120.6 . . ? B022 B01K H22 121.0 . . ? B024 B01K H22 123.1 . . ? C00R C01L C00N 118.6(8) . . ? C00R C01L B01Z 118.4(8) . . ? C00N C01L B01Z 62.1(6) . . ? C00R C01L B01R 118.8(8) . . ? C00N C01L B01R 59.4(6) . . ? B01Z C01L B01R 111.5(8) . . ? C00R C01L B01W 123.0(8) . . ? C00N C01L B01W 110.1(7) . . ? B01Z C01L B01W 61.8(6) . . ? B01R C01L B01W 110.4(8) . . ? C00R C01L B01P 122.6(8) . . ? C00N C01L B01P 108.0(7) . . ? B01Z C01L B01P 112.0(8) . . ? B01R C01L B01P 60.1(7) . . ? B01W C01L B01P 61.7(7) . . ? C01I C01M C00O 123.1(15) . . ? C01I C01M H11 118.4 . . ? C00O C01M H11 118.4 . . ? C30 C01N C013 121.9(11) . . ? C30 C01N H12 119.0 . . ? C013 C01N H12 119.0 . . ? C01U C01O C01A 119.2(12) . . ? C01U C01O H13 120.4 . . ? C01A C01O H13 120.4 . . ? B01R B01P C01L 59.2(6) . . ? B01R B01P B026 60.5(7) . . ? C01L B01P B026 106.1(8) . . ? B01R B01P B01W 107.0(8) . . ? C01L B01P B01W 58.4(6) . . ? B026 B01P B01W 106.9(8) . . ? B01R B01P B01G 106.2(9) . . ? C01L B01P B01G 102.9(8) . . ? B026 B01P B01G 59.4(7) . . ? B01W B01P B01G 58.0(7) . . ? B01R B01P H23 121.7 . . ? C01L B01P H23 124.3 . . ? B026 B01P H23 121.8 . . ? B01W B01P H23 122.7 . . ? B01G B01P H23 124.4 . . ? F00A C01Q C011 117.1(9) . . ? F00A C01Q C00Q 120.4(9) . . ? C011 C01Q C00Q 122.5(10) . . ? C00N B01R C01L 58.3(6) . . ? C00N B01R B01P 107.6(8) . . ? C01L B01R B01P 60.7(7) . . ? C00N B01R B026 106.3(8) . . ? C01L B01R B026 107.1(8) . . ? B01P B01R B026 60.4(7) . . ? C00N B01R B02B 58.9(6) . . ? C01L B01R B02B 106.0(8) . . ? B01P B01R B02B 108.7(8) . . ? B026 B01R B02B 59.9(7) . . ? C00N B01R H24 123.2 . . ? C01L B01R H24 122.8 . . ? B01P B01R H24 120.7 . . ? B026 B01R H24 122.2 . . ? B02B B01R H24 122.2 . . ? C00Y C01S C00S 114.1(10) . . ? C00Y C01S C02E 121.1(10) . . ? C00S C01S C02E 124.2(9) . . ? B02F B01T B021 107.7(10) . . ? B02F B01T B02G 61.1(7) . . ? B021 B01T B02G 106.0(10) . . ? B02F B01T B022 59.7(7) . . ? B021 B01T B022 60.2(7) . . ? B02G B01T B022 107.8(9) . . ? B02F B01T B02I 108.5(9) . . ? B021 B01T B02I 60.0(7) . . ? B02G B01T B02I 58.4(7) . . ? B022 B01T B02I 108.6(10) . . ? B02F B01T H25 121.1 . . ? B021 B01T H25 122.5 . . ? B02G B01T H25 122.7 . . ? B022 B01T H25 121.4 . . ? B02I B01T H25 121.7 . . ? C01O C01U C00O 118.7(14) . . ? C01O C01U H14 120.7 . . ? C00O C01U H14 120.7 . . ? C01D C01V C00U 120.6(11) . . ? C01D C01V S001 119.2(11) . . ? C00U C01V S001 120.2(9) . . ? C01L B01W B01Y 104.8(7) . . ? C01L B01W B01Z 57.4(6) . . ? B01Y B01W B01Z 59.9(6) . . ? C01L B01W B01G 107.0(8) . . ? B01Y B01W B01G 58.2(7) . . ? B01Z B01W B01G 106.5(8) . . ? C01L B01W B01P 59.9(6) . . ? B01Y B01W B01P 107.8(9) . . ? B01Z B01W B01P 107.0(8) . . ? B01G B01W B01P 61.8(7) . . ? C01L B01W H26 123.8 . . ? B01Y B01W H26 123.1 . . ? B01Z B01W H26 123.0 . . ? B01G B01W H26 122.0 . . ? B01P B01W H26 120.8 . . ? C023 C01X C027 118.6(13) . . ? C023 C01X H15 120.7 . . ? C027 C01X H15 120.7 . . ? B01G B01Y B02C 60.3(8) . . ? B01G B01Y B02H 109.5(9) . . ? B02C B01Y B02H 60.9(7) . . ? B01G B01Y B01Z 109.0(8) . . ? B02C B01Y B01Z 108.5(8) . . ? B02H B01Y B01Z 59.7(7) . . ? B01G B01Y B01W 61.1(7) . . ? B02C B01Y B01W 109.3(9) . . ? B02H B01Y B01W 109.0(8) . . ? B01Z B01Y B01W 60.2(6) . . ? B01G B01Y H27 120.7 . . ? B02C B01Y H27 121.1 . . ? B02H B01Y H27 121.0 . . ? B01Z B01Y H27 121.7 . . ? B01W B01Y H27 120.9 . . ? C01L B01Z C00N 58.8(6) . . ? C01L B01Z B02H 107.8(9) . . ? C00N B01Z B02H 59.1(7) . . ? C01L B01Z B01Y 107.5(8) . . ? C00N B01Z B01Y 105.2(8) . . ? B02H B01Z B01Y 59.9(7) . . ? C01L B01Z B01W 60.8(6) . . ? C00N B01Z B01W 106.8(8) . . ? B02H B01Z B01W 108.9(9) . . ? B01Y B01Z B01W 59.9(6) . . ? C01L B01Z H28 121.7 . . ? C00N B01Z H28 123.8 . . ? B02H B01Z H28 121.4 . . ? B01Y B01Z H28 122.7 . . ? B01W B01Z H28 121.1 . . ? C02K C020 C01D 120.6(15) . . ? C02K C020 H16 119.7 . . ? C01D C020 H16 119.7 . . ? B01K B021 B01T 109.1(9) . . ? B01K B021 B028 59.2(7) . . ? B01T B021 B028 109.9(10) . . ? B01K B021 B022 60.4(7) . . ? B01T B021 B022 60.0(7) . . ? B028 B021 B022 107.9(9) . . ? B01K B021 B02I 109.9(10) . . ? B01T B021 B02I 60.3(7) . . ? B028 B021 B02I 62.4(8) . . ? B022 B021 B02I 108.7(9) . . ? B01K B021 H29 121.3 . . ? B01T B021 H29 121.0 . . ? B028 B021 H29 120.9 . . ? B022 B021 H29 122.0 . . ? B02I B021 H29 120.2 . . ? C02E B022 B01K 58.9(7) . . ? C02E B022 B02F 61.3(7) . . ? B01K B022 B02F 109.2(9) . . ? C02E B022 B01T 107.3(8) . . ? B01K B022 B01T 107.3(9) . . ? B02F B022 B01T 60.0(6) . . ? C02E B022 B021 104.7(9) . . ? B01K B022 B021 58.4(7) . . ? B02F B022 B021 107.7(8) . . ? B01T B022 B021 59.8(7) . . ? C02E B022 H30 122.9 . . ? B01K B022 H30 122.1 . . ? B02F B022 H30 120.4 . . ? B01T B022 H30 121.9 . . ? B021 B022 H30 123.5 . . ? C01X C023 C019 122.1(13) . . ? C01X C023 H17 119.0 . . ? C019 C023 H17 119.0 . . ? C02E B024 B028 106.6(9) . . ? C02E B024 C00P 60.8(7) . . ? B028 B024 C00P 107.1(9) . . ? C02E B024 B01K 58.5(7) . . ? B028 B024 B01K 59.0(7) . . ? C00P B024 B01K 106.6(9) . . ? C02E B024 B02D 107.9(10) . . ? B028 B024 B02D 61.6(8) . . ? C00P B024 B02D 58.5(7) . . ? B01K B024 B02D 108.0(9) . . ? C02E B024 H31 122.2 . . ? B028 B024 H31 122.0 . . ? C00P B024 H31 122.5 . . ? B01K B024 H31 122.8 . . ? B02D B024 H31 121.3 . . ? C01B C025 C01F 117.7(12) . . ? C01B C025 H18 121.2 . . ? C01F C025 H18 121.2 . . ? B01P B026 B01R 59.1(7) . . ? B01P B026 B02C 107.8(8) . . ? B01R B026 B02C 106.3(8) . . ? B01P B026 B02B 107.9(8) . . ? B01R B026 B02B 60.2(7) . . ? B02C B026 B02B 58.7(7) . . ? B01P B026 B01G 61.6(7) . . ? B01R B026 B01G 106.8(8) . . ? B02C B026 B01G 58.1(7) . . ? B02B B026 B01G 105.5(8) . . ? B01P B026 H32 120.9 . . ? B01R B026 H32 122.6 . . ? B02C B026 H32 123.1 . . ? B02B B026 H32 122.6 . . ? B01G B026 H32 122.7 . . ? C01X C027 C012 121.3(13) . . ? C01X C027 S002 124.8(10) . . ? C012 C027 S002 113.5(10) . . ? B01K B028 B024 61.7(7) . . ? B01K B028 B021 59.1(7) . . ? B024 B028 B021 107.4(9) . . ? B01K B028 B02D 109.8(8) . . ? B024 B028 B02D 61.1(7) . . ? B021 B028 B02D 105.5(9) . . ? B01K B028 B02I 106.9(9) . . ? B024 B028 B02I 106.6(9) . . ? B021 B028 B02I 58.9(7) . . ? B02D B028 B02I 57.6(7) . . ? B01K B028 H33 120.7 . . ? B024 B028 H33 121.0 . . ? B021 B028 H33 123.4 . . ? B02D B028 H33 122.1 . . ? B02I B028 H33 123.7 . . ? C02K C029 C00U 117.7(17) . . ? C02K C029 H19 121.2 . . ? C00U C029 H19 121.2 . . ? C01C C02A C00T 111.5(10) . . ? C01C C02A C00P 125.6(10) . . ? C00T C02A C00P 122.9(10) . . ? C00N B02B B02C 105.6(9) . . ? C00N B02B B02H 58.6(7) . . ? B02C B02B B02H 60.1(7) . . ? C00N B02B B026 105.4(9) . . ? B02C B02B B026 60.6(7) . . ? B02H B02B B026 108.3(9) . . ? C00N B02B B01R 57.8(6) . . ? B02C B02B B01R 107.6(9) . . ? B02H B02B B01R 106.2(9) . . ? B026 B02B B01R 59.9(7) . . ? C00N B02B H34 124.4 . . ? B02C B02B H34 121.8 . . ? B02H B02B H34 122.0 . . ? B026 B02B H34 121.7 . . ? B01R B02B H34 122.7 . . ? B01G B02C B01Y 58.9(7) . . ? B01G B02C B02B 109.5(9) . . ? B01Y B02C B02B 108.6(8) . . ? B01G B02C B02H 107.4(9) . . ? B01Y B02C B02H 59.6(7) . . ? B02B B02C B02H 60.7(7) . . ? B01G B02C B026 61.1(7) . . ? B01Y B02C B026 108.1(9) . . ? B02B B02C B026 60.6(7) . . ? B02H B02C B026 108.7(8) . . ? B01G B02C H35 121.6 . . ? B01Y B02C H35 122.2 . . ? B02B B02C H35 120.6 . . ? B02H B02C H35 121.8 . . ? B026 B02C H35 121.0 . . ? B02G B02D C00P 57.8(7) . . ? B02G B02D B02I 59.7(8) . . ? C00P B02D B02I 105.1(9) . . ? B02G B02D B024 106.6(9) . . ? C00P B02D B024 59.7(6) . . ? B02I B02D B024 107.1(9) . . ? B02G B02D B028 108.3(9) . . ? C00P B02D B028 104.8(8) . . ? B02I B02D B028 62.0(7) . . ? B024 B02D B028 57.3(7) . . ? B02G B02D H36 122.1 . . ? C00P B02D H36 124.3 . . ? B02I B02D H36 121.7 . . ? B024 B02D H36 122.9 . . ? B028 B02D H36 122.2 . . ? C01S C02E B022 118.0(8) . . ? C01S C02E B01K 122.8(9) . . ? B022 C02E B01K 62.4(7) . . ? C01S C02E B024 122.5(9) . . ? B022 C02E B024 113.3(8) . . ? B01K C02E B024 62.9(7) . . ? C01S C02E C00P 120.9(8) . . ? B022 C02E C00P 107.8(8) . . ? B01K C02E C00P 110.3(8) . . ? B024 C02E C00P 61.3(6) . . ? C01S C02E B02F 115.5(8) . . ? B022 C02E B02F 61.3(7) . . ? B01K C02E B02F 112.0(8) . . ? B024 C02E B02F 110.7(8) . . ? C00P C02E B02F 58.1(6) . . ? C00P B02F C02E 60.7(6) . . ? C00P B02F B022 106.8(8) . . ? C02E B02F B022 57.4(7) . . ? C00P B02F B01T 105.1(8) . . ? C02E B02F B01T 104.5(9) . . ? B022 B02F B01T 60.2(7) . . ? C00P B02F B02G 56.9(6) . . ? C02E B02F B02G 104.5(8) . . ? B022 B02F B02G 106.9(9) . . ? B01T B02F B02G 59.5(7) . . ? C00P B02F H37 122.9 . . ? C02E B02F H37 124.0 . . ? B022 B02F H37 122.1 . . ? B01T B02F H37 123.1 . . ? B02G B02F H37 123.6 . . ? C00P B02G B02D 61.7(7) . . ? C00P B02G B02I 109.3(9) . . ? B02D B02G B02I 61.2(8) . . ? C00P B02G B01T 106.5(8) . . ? B02D B02G B01T 110.1(10) . . ? B02I B02G B01T 61.1(8) . . ? C00P B02G B02F 58.8(6) . . ? B02D B02G B02F 110.0(9) . . ? B02I B02G B02F 109.3(9) . . ? B01T B02G B02F 59.4(7) . . ? C00P B02G H38 122.2 . . ? B02D B02G H38 119.4 . . ? B02I B02G H38 120.4 . . ? B01T B02G H38 121.9 . . ? B02F B02G H38 121.6 . . ? C00N B02H B01Z 60.2(6) . . ? C00N B02H B01Y 106.4(8) . . ? B01Z B02H B01Y 60.4(6) . . ? C00N B02H B02C 105.0(8) . . ? B01Z B02H B02C 107.8(9) . . ? B01Y B02H B02C 59.4(7) . . ? C00N B02H B02B 58.8(6) . . ? B01Z B02H B02B 108.5(9) . . ? B01Y B02H B02B 107.2(9) . . ? B02C B02H B02B 59.2(7) . . ? C00N B02H H39 123.5 . . ? B01Z B02H H39 120.8 . . ? B01Y B02H H39 122.2 . . ? B02C B02H H39 123.0 . . ? B02B B02H H39 122.0 . . ? B02G B02I B02D 59.0(7) . . ? B02G B02I B021 107.4(9) . . ? B02D B02I B021 107.6(9) . . ? B02G B02I B01T 60.6(7) . . ? B02D B02I B01T 108.0(8) . . ? B021 B02I B01T 59.7(7) . . ? B02G B02I B028 106.5(8) . . ? B02D B02I B028 60.4(7) . . ? B021 B02I B028 58.7(7) . . ? B01T B02I B028 106.5(9) . . ? B02G B02I H40 122.3 . . ? B02D B02I H40 121.7 . . ? B021 B02I H40 122.3 . . ? B01T B02I H40 121.8 . . ? B028 B02I H40 122.9 . . ? F00M C02J C00T 119.2(12) . . ? F00M C02J C014 120.6(11) . . ? C00T C02J C014 119.9(12) . . ? C020 C02K C029 123.4(15) . . ? C020 C02K H20 118.3 . . ? C029 C02K H20 118.3 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S001 C01V 1.757(11) . ? S001 C015 1.770(13) . ? S002 C00Z 1.777(12) . ? S002 C027 1.820(14) . ? S003 C30 1.753(11) . ? S003 C01H 1.763(12) . ? S004 C014 1.758(12) . ? S004 C00O 1.783(15) . ? F005 C00H 1.336(13) . ? F006 C010 1.347(11) . ? F007 C018 1.336(13) . ? F008 C00V 1.329(13) . ? F009 C00W 1.363(13) . ? F00A C01Q 1.306(13) . ? F00B C00X 1.345(13) . ? F00C C00S 1.364(12) . ? F00D C00T 1.363(13) . ? F00E C01C 1.357(14) . ? F00F C017 1.321(13) . ? F00G C016 1.338(13) . ? C00H C015 1.374(16) . ? C00H C018 1.415(13) . ? F00I C00Y 1.357(13) . ? F00J C011 1.305(12) . ? F00K C01J 1.323(14) . ? C30 C01N 1.400(18) . ? C30 C01B 1.405(15) . ? F00M C02J 1.288(16) . ? C00N C00Q 1.508(13) . ? C00N C01L 1.684(14) . ? C00N B01R 1.704(15) . ? C00N B02H 1.721(16) . ? C00N B02B 1.725(15) . ? C00N B01Z 1.741(14) . ? C00O C01M 1.32(2) . ? C00O C01U 1.46(2) . ? C00P C02A 1.533(14) . ? C00P B02G 1.680(16) . ? C00P B02F 1.715(15) . ? C00P B02D 1.748(15) . ? C00P C02E 1.762(14) . ? C00P B024 1.771(17) . ? C00Q C010 1.413(14) . ? C00Q C01Q 1.413(14) . ? C00R C00W 1.395(15) . ? C00R C018 1.413(15) . ? C00R C01L 1.482(13) . ? C00S C00V 1.355(15) . ? C00S C01S 1.395(15) . ? C00T C02J 1.365(18) . ? C00T C02A 1.418(17) . ? C00U C029 1.41(2) . ? C00U C01V 1.42(2) . ? C00U H1 0.9500 . ? C00V C01H 1.397(17) . ? C00W C00X 1.380(15) . ? C00X C015 1.399(18) . ? C00Y C01S 1.387(16) . ? C00Y C017 1.417(15) . ? C00Z C011 1.375(16) . ? C00Z C016 1.395(16) . ? C010 C016 1.371(14) . ? C011 C01Q 1.411(15) . ? C012 C01E 1.36(2) . ? C012 C027 1.424(17) . ? C012 H2 0.9500 . ? C013 C01F 1.374(19) . ? C013 C01N 1.43(2) . ? C013 H3 0.9500 . ? C014 C02J 1.391(18) . ? C014 C01J 1.418(18) . ? C017 C01H 1.374(16) . ? C019 C01E 1.34(2) . ? C019 C023 1.44(2) . ? C019 H4 0.9500 . ? C01A C01I 1.34(2) . ? C01A C01O 1.52(2) . ? C01A H5 0.9500 . ? C01B C025 1.40(2) . ? C01B H6 0.9500 . ? C01C C01J 1.334(17) . ? C01C C02A 1.394(16) . ? C01D C020 1.35(2) . ? C01D C01V 1.378(18) . ? C01D H7 0.9500 . ? C01E H8 0.9500 . ? C01F C025 1.43(2) . ? C01F H9 0.9500 . ? B01G B01Y 1.719(18) . ? B01G B02C 1.743(18) . ? B01G B01W 1.769(17) . ? B01G B026 1.798(17) . ? B01G B01P 1.839(18) . ? B01G H21 1.1200 . ? C01I C01M 1.31(2) . ? C01I H10 0.9500 . ? B01K C02E 1.708(15) . ? B01K B021 1.732(19) . ? B01K B028 1.734(18) . ? B01K B022 1.767(17) . ? B01K B024 1.781(18) . ? B01K H22 1.1200 . ? C01L B01Z 1.690(14) . ? C01L B01R 1.752(15) . ? C01L B01W 1.753(15) . ? C01L B01P 1.780(16) . ? C01M H11 0.9500 . ? C01N H12 0.9500 . ? C01O C01U 1.39(2) . ? C01O H13 0.9500 . ? B01P B01R 1.769(17) . ? B01P B026 1.791(17) . ? B01P B01W 1.811(18) . ? B01P H23 1.1200 . ? B01R B026 1.794(16) . ? B01R B02B 1.799(17) . ? B01R H24 1.1200 . ? C01S C02E 1.519(15) . ? B01T B02F 1.775(17) . ? B01T B021 1.775(19) . ? B01T B02G 1.778(18) . ? B01T B022 1.779(18) . ? B01T B02I 1.786(19) . ? B01T H25 1.1200 . ? C01U H14 0.9500 . ? B01W B01Y 1.763(16) . ? B01W B01Z 1.769(16) . ? B01W H26 1.1200 . ? C01X C023 1.359(19) . ? C01X C027 1.361(19) . ? C01X H15 0.9500 . ? B01Y B02C 1.751(19) . ? B01Y B02H 1.755(17) . ? B01Y B01Z 1.763(16) . ? B01Y H27 1.1200 . ? B01Z B02H 1.751(18) . ? B01Z H28 1.1200 . ? C020 C02K 1.31(3) . ? C020 H16 0.9500 . ? B021 B028 1.78(2) . ? B021 B022 1.782(17) . ? B021 B02I 1.782(19) . ? B021 H29 1.1200 . ? B022 C02E 1.702(17) . ? B022 B02F 1.770(16) . ? B022 H30 1.1200 . ? C023 H17 0.9500 . ? B024 C02E 1.708(17) . ? B024 B028 1.738(18) . ? B024 B02D 1.808(18) . ? B024 H31 1.1200 . ? C025 H18 0.9500 . ? B026 B02C 1.795(17) . ? B026 B02B 1.795(18) . ? B026 H32 1.1200 . ? B028 B02D 1.815(18) . ? B028 B02I 1.845(19) . ? B028 H33 1.1200 . ? C029 C02K 1.40(2) . ? C029 H19 0.9500 . ? B02B B02C 1.761(18) . ? B02B B02H 1.788(18) . ? B02B H34 1.1200 . ? B02C B02H 1.778(18) . ? B02C H35 1.1200 . ? B02D B02G 1.726(19) . ? B02D B02I 1.764(19) . ? B02D H36 1.1200 . ? C02E B02F 1.770(16) . ? B02F B02G 1.805(18) . ? B02F H37 1.1200 . ? B02G B02I 1.738(18) . ? B02G H38 1.1200 . ? B02H H39 1.1200 . ? B02I H40 1.1200 . ? C02K H20 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C01H S003 C30 C01N -38.8(12) . . . . ? C01H S003 C30 C01B 147.8(10) . . . . ? C014 S004 C00O C01M 54.2(14) . . . . ? C014 S004 C00O C01U -132.9(10) . . . . ? C01L C00N C00Q C010 82.6(12) . . . . ? B01R C00N C00Q C010 155.9(9) . . . . ? B02H C00N C00Q C010 -58.5(13) . . . . ? B02B C00N C00Q C010 -130.9(10) . . . . ? B01Z C00N C00Q C010 12.6(15) . . . . ? C01L C00N C00Q C01Q -96.9(12) . . . . ? B01R C00N C00Q C01Q -23.6(15) . . . . ? B02H C00N C00Q C01Q 122.0(11) . . . . ? B02B C00N C00Q C01Q 49.6(15) . . . . ? B01Z C00N C00Q C01Q -166.9(10) . . . . ? F00C C00S C00V F008 0.0(17) . . . . ? C01S C00S C00V F008 178.3(11) . . . . ? F00C C00S C00V C01H 175.7(11) . . . . ? C01S C00S C00V C01H -6(2) . . . . ? C018 C00R C00W F009 -179.6(10) . . . . ? C01L C00R C00W F009 6.6(18) . . . . ? C018 C00R C00W C00X -1.3(16) . . . . ? C01L C00R C00W C00X -175.1(11) . . . . ? F009 C00W C00X F00B -0.6(16) . . . . ? C00R C00W C00X F00B -179.0(11) . . . . ? F009 C00W C00X C015 178.8(10) . . . . ? C00R C00W C00X C015 0.5(19) . . . . ? C027 S002 C00Z C011 59.1(11) . . . . ? C027 S002 C00Z C016 -127.9(11) . . . . ? C01Q C00Q C010 F006 -173.6(10) . . . . ? C00N C00Q C010 F006 6.9(15) . . . . ? C01Q C00Q C010 C016 1.0(15) . . . . ? C00N C00Q C010 C016 -178.6(10) . . . . ? C016 C00Z C011 F00J -177.3(11) . . . . ? S002 C00Z C011 F00J -4.2(17) . . . . ? C016 C00Z C011 C01Q 4.4(17) . . . . ? S002 C00Z C011 C01Q 177.5(9) . . . . ? C00O S004 C014 C02J -129.1(10) . . . . ? C00O S004 C014 C01J 58.5(12) . . . . ? F005 C00H C015 C00X 177.1(10) . . . . ? C018 C00H C015 C00X -0.1(17) . . . . ? F005 C00H C015 S001 -2.8(15) . . . . ? C018 C00H C015 S001 179.9(9) . . . . ? F00B C00X C015 C00H 179.7(10) . . . . ? C00W C00X C015 C00H 0.3(17) . . . . ? F00B C00X C015 S001 -0.3(17) . . . . ? C00W C00X C015 S001 -179.8(10) . . . . ? C01V S001 C015 C00H 124.1(10) . . . . ? C01V S001 C015 C00X -55.8(12) . . . . ? F006 C010 C016 F00G -4.0(14) . . . . ? C00Q C010 C016 F00G -178.9(10) . . . . ? F006 C010 C016 C00Z 177.4(10) . . . . ? C00Q C010 C016 C00Z 2.4(17) . . . . ? C011 C00Z C016 F00G 176.2(10) . . . . ? S002 C00Z C016 F00G 3.0(16) . . . . ? C011 C00Z C016 C010 -5.1(17) . . . . ? S002 C00Z C016 C010 -178.3(9) . . . . ? F00I C00Y C017 F00F 0.0(14) . . . . ? C01S C00Y C017 F00F -177.0(10) . . . . ? F00I C00Y C017 C01H -174.7(10) . . . . ? C01S C00Y C017 C01H 8.4(17) . . . . ? C00W C00R C018 F007 -177.8(10) . . . . ? C01L C00R C018 F007 -3.5(15) . . . . ? C00W C00R C018 C00H 1.5(15) . . . . ? C01L C00R C018 C00H 175.8(10) . . . . ? F005 C00H C018 F007 1.2(14) . . . . ? C015 C00H C018 F007 178.5(10) . . . . ? F005 C00H C018 C00R -178.1(9) . . . . ? C015 C00H C018 C00R -0.8(17) . . . . ? C01N C30 C01B C025 -1.4(19) . . . . ? S003 C30 C01B C025 172.3(11) . . . . ? C023 C019 C01E C012 1(2) . . . . ? C027 C012 C01E C019 -2(2) . . . . ? C01N C013 C01F C025 -10(2) . . . . ? F00F C017 C01H C00V -179.2(11) . . . . ? C00Y C017 C01H C00V -4.8(16) . . . . ? F00F C017 C01H S003 3.2(16) . . . . ? C00Y C017 C01H S003 177.6(8) . . . . ? F008 C00V C01H C017 179.5(11) . . . . ? C00S C00V C01H C017 3.8(18) . . . . ? F008 C00V C01H S003 -3.0(17) . . . . ? C00S C00V C01H S003 -178.8(10) . . . . ? C30 S003 C01H C017 122.0(10) . . . . ? C30 S003 C01H C00V -55.4(12) . . . . ? C01O C01A C01I C01M 3(2) . . . . ? F00E C01C C01J F00K 3.9(18) . . . . ? C02A C01C C01J F00K -179.0(11) . . . . ? F00E C01C C01J C014 -178.9(10) . . . . ? C02A C01C C01J C014 -2(2) . . . . ? C02J C014 C01J F00K -178.0(11) . . . . ? S004 C014 C01J F00K -5.4(16) . . . . ? C02J C014 C01J C01C 4.8(17) . . . . ? S004 C014 C01J C01C 177.4(10) . . . . ? C00W C00R C01L C00N 51.7(14) . . . . ? C018 C00R C01L C00N -121.8(10) . . . . ? C00W C00R C01L B01Z 123.5(12) . . . . ? C018 C00R C01L B01Z -49.9(13) . . . . ? C00W C00R C01L B01R -17.1(16) . . . . ? C018 C00R C01L B01R 169.4(9) . . . . ? C00W C00R C01L B01W -163.3(10) . . . . ? C018 C00R C01L B01W 23.3(14) . . . . ? C00W C00R C01L B01P -88.2(14) . . . . ? C018 C00R C01L B01P 98.4(12) . . . . ? C00Q C00N C01L C00R 0.0(13) . . . . ? B01R C00N C01L C00R -108.4(9) . . . . ? B02H C00N C01L C00R 144.4(9) . . . . ? B02B C00N C01L C00R -148.1(9) . . . . ? B01Z C00N C01L C00R 109.0(10) . . . . ? C00Q C00N C01L B01Z -108.9(10) . . . . ? B01R C00N C01L B01Z 142.7(8) . . . . ? B02H C00N C01L B01Z 35.4(8) . . . . ? B02B C00N C01L B01Z 102.9(9) . . . . ? C00Q C00N C01L B01R 108.4(10) . . . . ? B02H C00N C01L B01R -107.3(8) . . . . ? B02B C00N C01L B01R -39.8(8) . . . . ? B01Z C00N C01L B01R -142.7(8) . . . . ? C00Q C00N C01L B01W -149.2(9) . . . . ? B01R C00N C01L B01W 102.4(8) . . . . ? B02H C00N C01L B01W -4.9(10) . . . . ? B02B C00N C01L B01W 62.6(10) . . . . ? B01Z C00N C01L B01W -40.3(7) . . . . ? C00Q C00N C01L B01P 145.2(9) . . . . ? B01R C00N C01L B01P 36.8(8) . . . . ? B02H C00N C01L B01P -70.5(9) . . . . ? B02B C00N C01L B01P -3.0(10) . . . . ? B01Z C00N C01L B01P -105.9(8) . . . . ? C01A C01I C01M C00O -8(3) . . . . ? C01U C00O C01M C01I 6(2) . . . . ? S004 C00O C01M C01I 178.4(13) . . . . ? C01B C30 C01N C013 -1(2) . . . . ? S003 C30 C01N C013 -174.5(11) . . . . ? C01F C013 C01N C30 7(2) . . . . ? C01I C01A C01O C01U 3(2) . . . . ? C00R C01L B01P B01R 106.9(10) . . . . ? C00N C01L B01P B01R -36.5(7) . . . . ? B01Z C01L B01P B01R -103.0(9) . . . . ? B01W C01L B01P B01R -140.1(8) . . . . ? C00R C01L B01P B026 146.8(9) . . . . ? C00N C01L B01P B026 3.4(10) . . . . ? B01Z C01L B01P B026 -63.1(10) . . . . ? B01R C01L B01P B026 39.9(8) . . . . ? B01W C01L B01P B026 -100.2(9) . . . . ? C00R C01L B01P B01W -113.0(10) . . . . ? C00N C01L B01P B01W 103.6(8) . . . . ? B01Z C01L B01P B01W 37.1(8) . . . . ? B01R C01L B01P B01W 140.1(8) . . . . ? C00R C01L B01P B01G -151.7(9) . . . . ? C00N C01L B01P B01G 64.8(9) . . . . ? B01Z C01L B01P B01G -1.6(11) . . . . ? B01R C01L B01P B01G 101.3(9) . . . . ? B01W C01L B01P B01G -38.8(7) . . . . ? B01Y B01G B01P B01R 62.1(11) . . . . ? B02C B01G B01P B01R -2.3(12) . . . . ? B01W B01G B01P B01R 100.3(9) . . . . ? B026 B01G B01P B01R -39.9(8) . . . . ? B01Y B01G B01P C01L 0.8(11) . . . . ? B02C B01G B01P C01L -63.6(10) . . . . ? B01W B01G B01P C01L 39.0(7) . . . . ? B026 B01G B01P C01L -101.2(9) . . . . ? B01Y B01G B01P B026 102.0(9) . . . . ? B02C B01G B01P B026 37.6(8) . . . . ? B01W B01G B01P B026 140.2(9) . . . . ? B01Y B01G B01P B01W -38.2(8) . . . . ? B02C B01G B01P B01W -102.6(9) . . . . ? B026 B01G B01P B01W -140.2(9) . . . . ? F00J C011 C01Q F00A 3.2(16) . . . . ? C00Z C011 C01Q F00A -178.4(11) . . . . ? F00J C011 C01Q C00Q -179.4(10) . . . . ? C00Z C011 C01Q C00Q -1.0(18) . . . . ? C010 C00Q C01Q F00A 175.6(10) . . . . ? C00N C00Q C01Q F00A -4.9(17) . . . . ? C010 C00Q C01Q C011 -1.7(16) . . . . ? C00N C00Q C01Q C011 177.8(10) . . . . ? C00Q C00N B01R C01L -112.3(9) . . . . ? B02H C00N B01R C01L 100.4(9) . . . . ? B02B C00N B01R C01L 138.6(8) . . . . ? B01Z C00N B01R C01L 34.0(7) . . . . ? C00Q C00N B01R B01P -149.3(9) . . . . ? C01L C00N B01R B01P -37.0(8) . . . . ? B02H C00N B01R B01P 63.4(10) . . . . ? B02B C00N B01R B01P 101.6(9) . . . . ? B01Z C00N B01R B01P -3.0(11) . . . . ? C00Q C00N B01R B026 147.3(9) . . . . ? C01L C00N B01R B026 -100.4(8) . . . . ? B02H C00N B01R B026 0.0(11) . . . . ? B02B C00N B01R B026 38.3(8) . . . . ? B01Z C00N B01R B026 -66.4(10) . . . . ? C00Q C00N B01R B02B 109.1(10) . . . . ? C01L C00N B01R B02B -138.6(8) . . . . ? B02H C00N B01R B02B -38.2(8) . . . . ? B01Z C00N B01R B02B -104.6(9) . . . . ? C00R C01L B01R C00N 108.0(10) . . . . ? B01Z C01L B01R C00N -35.2(7) . . . . ? B01W C01L B01R C00N -101.9(8) . . . . ? B01P C01L B01R C00N -138.9(8) . . . . ? C00R C01L B01R B01P -113.1(10) . . . . ? C00N C01L B01R B01P 138.9(8) . . . . ? B01Z C01L B01R B01P 103.7(9) . . . . ? B01W C01L B01R B01P 37.0(8) . . . . ? C00R C01L B01R B026 -153.1(9) . . . . ? C00N C01L B01R B026 98.9(9) . . . . ? B01Z C01L B01R B026 63.7(10) . . . . ? B01W C01L B01R B026 -3.0(11) . . . . ? B01P C01L B01R B026 -40.0(8) . . . . ? C00R C01L B01R B02B 144.1(9) . . . . ? C00N C01L B01R B02B 36.1(7) . . . . ? B01Z C01L B01R B02B 0.9(10) . . . . ? B01W C01L B01R B02B -65.8(9) . . . . ? B01P C01L B01R B02B -102.8(8) . . . . ? C01L B01P B01R C00N 35.9(7) . . . . ? B026 B01P B01R C00N -99.0(9) . . . . ? B01W B01P B01R C00N 1.1(11) . . . . ? B01G B01P B01R C00N -59.7(10) . . . . ? B026 B01P B01R C01L -135.0(8) . . . . ? B01W B01P B01R C01L -34.9(7) . . . . ? B01G B01P B01R C01L -95.6(8) . . . . ? C01L B01P B01R B026 135.0(8) . . . . ? B01W B01P B01R B026 100.1(9) . . . . ? B01G B01P B01R B026 39.3(8) . . . . ? C01L B01P B01R B02B 98.2(9) . . . . ? B026 B01P B01R B02B -36.7(8) . . . . ? B01W B01P B01R B02B 63.4(10) . . . . ? B01G B01P B01R B02B 2.6(11) . . . . ? F00I C00Y C01S C00S 173.6(10) . . . . ? C017 C00Y C01S C00S -9.6(15) . . . . ? F00I C00Y C01S C02E 2.8(16) . . . . ? C017 C00Y C01S C02E 179.5(10) . . . . ? C00V C00S C01S C00Y 8.6(17) . . . . ? F00C C00S C01S C00Y -173.2(10) . . . . ? C00V C00S C01S C02E 179.1(11) . . . . ? F00C C00S C01S C02E -2.7(16) . . . . ? C01A C01O C01U C00O -5(2) . . . . ? C01M C00O C01U C01O 1(2) . . . . ? S004 C00O C01U C01O -172.9(11) . . . . ? C020 C01D C01V C00U -5(2) . . . . ? C020 C01D C01V S001 174.2(11) . . . . ? C029 C00U C01V C01D 3(2) . . . . ? C029 C00U C01V S001 -176.3(12) . . . . ? C015 S001 C01V C01D 131.3(11) . . . . ? C015 S001 C01V C00U -49.2(13) . . . . ? C00R C01L B01W B01Y -145.5(9) . . . . ? C00N C01L B01W B01Y 2.1(10) . . . . ? B01Z C01L B01W B01Y -38.3(8) . . . . ? B01R C01L B01W B01Y 65.9(10) . . . . ? B01P C01L B01W B01Y 102.3(9) . . . . ? C00R C01L B01W B01Z -107.2(10) . . . . ? C00N C01L B01W B01Z 40.4(8) . . . . ? B01R C01L B01W B01Z 104.2(9) . . . . ? B01P C01L B01W B01Z 140.6(9) . . . . ? C00R C01L B01W B01G 153.8(9) . . . . ? C00N C01L B01W B01G -58.6(10) . . . . ? B01Z C01L B01W B01G -99.0(9) . . . . ? B01R C01L B01W B01G 5.2(10) . . . . ? B01P C01L B01W B01G 41.5(8) . . . . ? C00R C01L B01W B01P 112.3(10) . . . . ? C00N C01L B01W B01P -100.1(8) . . . . ? B01Z C01L B01W B01P -140.6(9) . . . . ? B01R C01L B01W B01P -36.4(8) . . . . ? B01Y B01G B01W C01L 97.1(8) . . . . ? B02C B01G B01W C01L 59.5(10) . . . . ? B026 B01G B01W C01L -5.3(11) . . . . ? B01P B01G B01W C01L -40.6(7) . . . . ? B02C B01G B01W B01Y -37.7(8) . . . . ? B026 B01G B01W B01Y -102.4(9) . . . . ? B01P B01G B01W B01Y -137.8(8) . . . . ? B01Y B01G B01W B01Z 37.0(7) . . . . ? B02C B01G B01W B01Z -0.7(11) . . . . ? B026 B01G B01W B01Z -65.4(10) . . . . ? B01P B01G B01W B01Z -100.8(9) . . . . ? B01Y B01G B01W B01P 137.8(8) . . . . ? B02C B01G B01W B01P 100.1(9) . . . . ? B026 B01G B01W B01P 35.4(8) . . . . ? B01R B01P B01W C01L 35.2(7) . . . . ? B026 B01P B01W C01L 98.8(8) . . . . ? B01G B01P B01W C01L 134.0(8) . . . . ? B01R B01P B01W B01Y -61.9(10) . . . . ? C01L B01P B01W B01Y -97.1(8) . . . . ? B026 B01P B01W B01Y 1.7(10) . . . . ? B01G B01P B01W B01Y 36.9(7) . . . . ? B01R B01P B01W B01Z 1.2(11) . . . . ? C01L B01P B01W B01Z -34.0(7) . . . . ? B026 B01P B01W B01Z 64.8(10) . . . . ? B01G B01P B01W B01Z 99.9(9) . . . . ? B01R B01P B01W B01G -98.8(9) . . . . ? C01L B01P B01W B01G -134.0(8) . . . . ? B026 B01P B01W B01G -35.2(8) . . . . ? B01W B01G B01Y B02C -138.7(8) . . . . ? B026 B01G B01Y B02C -38.0(8) . . . . ? B01P B01G B01Y B02C -100.7(9) . . . . ? B02C B01G B01Y B02H 37.3(8) . . . . ? B01W B01G B01Y B02H -101.4(9) . . . . ? B026 B01G B01Y B02H -0.7(11) . . . . ? B01P B01G B01Y B02H -63.4(11) . . . . ? B02C B01G B01Y B01Z 100.9(9) . . . . ? B01W B01G B01Y B01Z -37.8(8) . . . . ? B026 B01G B01Y B01Z 63.0(11) . . . . ? B01P B01G B01Y B01Z 0.2(12) . . . . ? B02C B01G B01Y B01W 138.7(8) . . . . ? B026 B01G B01Y B01W 100.7(9) . . . . ? B01P B01G B01Y B01W 38.0(8) . . . . ? C01L B01W B01Y B01G -101.1(9) . . . . ? B01Z B01W B01Y B01G -138.2(9) . . . . ? B01P B01W B01Y B01G -38.5(8) . . . . ? C01L B01W B01Y B02C -63.6(10) . . . . ? B01Z B01W B01Y B02C -100.7(9) . . . . ? B01G B01W B01Y B02C 37.4(8) . . . . ? B01P B01W B01Y B02C -1.0(11) . . . . ? C01L B01W B01Y B02H 1.3(11) . . . . ? B01Z B01W B01Y B02H -35.8(8) . . . . ? B01G B01W B01Y B02H 102.4(10) . . . . ? B01P B01W B01Y B02H 63.9(10) . . . . ? C01L B01W B01Y B01Z 37.1(7) . . . . ? B01G B01W B01Y B01Z 138.2(9) . . . . ? B01P B01W B01Y B01Z 99.7(9) . . . . ? C00R C01L B01Z C00N -109.2(10) . . . . ? B01R C01L B01Z C00N 34.1(7) . . . . ? B01W C01L B01Z C00N 136.4(8) . . . . ? B01P C01L B01Z C00N 99.4(8) . . . . ? C00R C01L B01Z B02H -143.5(9) . . . . ? C00N C01L B01Z B02H -34.3(7) . . . . ? B01R C01L B01Z B02H -0.2(11) . . . . ? B01W C01L B01Z B02H 102.1(9) . . . . ? B01P C01L B01Z B02H 65.0(10) . . . . ? C00R C01L B01Z B01Y 153.3(9) . . . . ? C00N C01L B01Z B01Y -97.5(9) . . . . ? B01R C01L B01Z B01Y -63.4(10) . . . . ? B01W C01L B01Z B01Y 38.9(7) . . . . ? B01P C01L B01Z B01Y 1.8(11) . . . . ? C00R C01L B01Z B01W 114.4(10) . . . . ? C00N C01L B01Z B01W -136.4(8) . . . . ? B01R C01L B01Z B01W -102.3(9) . . . . ? B01P C01L B01Z B01W -37.1(8) . . . . ? C00Q C00N B01Z C01L 110.5(10) . . . . ? B01R C00N B01Z C01L -35.2(8) . . . . ? B02H C00N B01Z C01L -141.2(8) . . . . ? B02B C00N B01Z C01L -104.0(9) . . . . ? C00Q C00N B01Z B02H -108.3(11) . . . . ? C01L C00N B01Z B02H 141.2(8) . . . . ? B01R C00N B01Z B02H 106.0(9) . . . . ? B02B C00N B01Z B02H 37.3(9) . . . . ? C00Q C00N B01Z B01Y -148.0(10) . . . . ? C01L C00N B01Z B01Y 101.5(9) . . . . ? B01R C00N B01Z B01Y 66.3(10) . . . . ? B02H C00N B01Z B01Y -39.7(8) . . . . ? B02B C00N B01Z B01Y -2.5(11) . . . . ? C00Q C00N B01Z B01W 149.4(9) . . . . ? C01L C00N B01Z B01W 38.9(7) . . . . ? B01R C00N B01Z B01W 3.7(11) . . . . ? B02H C00N B01Z B01W -102.3(9) . . . . ? B02B C00N B01Z B01W -65.0(10) . . . . ? B01G B01Y B01Z C01L -1.2(11) . . . . ? B02C B01Y B01Z C01L 62.8(11) . . . . ? B02H B01Y B01Z C01L 100.8(9) . . . . ? B01W B01Y B01Z C01L -39.4(8) . . . . ? B01G B01Y B01Z C00N -62.7(10) . . . . ? B02C B01Y B01Z C00N 1.4(11) . . . . ? B02H B01Y B01Z C00N 39.3(8) . . . . ? B01W B01Y B01Z C00N -100.8(9) . . . . ? B01G B01Y B01Z B02H -102.0(10) . . . . ? B02C B01Y B01Z B02H -38.0(9) . . . . ? B01W B01Y B01Z B02H -140.1(9) . . . . ? B01G B01Y B01Z B01W 38.1(8) . . . . ? B02C B01Y B01Z B01W 102.2(10) . . . . ? B02H B01Y B01Z B01W 140.1(9) . . . . ? B01Y B01W B01Z C01L 136.2(9) . . . . ? B01G B01W B01Z C01L 99.9(9) . . . . ? B01P B01W B01Z C01L 35.1(8) . . . . ? C01L B01W B01Z C00N -38.0(7) . . . . ? B01Y B01W B01Z C00N 98.2(9) . . . . ? B01G B01W B01Z C00N 61.9(10) . . . . ? B01P B01W B01Z C00N -2.9(10) . . . . ? C01L B01W B01Z B02H -100.3(9) . . . . ? B01Y B01W B01Z B02H 35.9(8) . . . . ? B01G B01W B01Z B02H -0.4(11) . . . . ? B01P B01W B01Z B02H -65.2(10) . . . . ? C01L B01W B01Z B01Y -136.2(9) . . . . ? B01G B01W B01Z B01Y -36.3(8) . . . . ? B01P B01W B01Z B01Y -101.1(9) . . . . ? C01V C01D C020 C02K 1(2) . . . . ? C02E B01K B021 B01T -1.9(12) . . . . ? B028 B01K B021 B01T -102.3(10) . . . . ? B022 B01K B021 B01T 36.4(8) . . . . ? B024 B01K B021 B01T -63.5(11) . . . . ? C02E B01K B021 B028 100.4(9) . . . . ? B022 B01K B021 B028 138.7(9) . . . . ? B024 B01K B021 B028 38.9(8) . . . . ? C02E B01K B021 B022 -38.3(8) . . . . ? B028 B01K B021 B022 -138.7(9) . . . . ? B024 B01K B021 B022 -99.9(9) . . . . ? C02E B01K B021 B02I 62.4(11) . . . . ? B028 B01K B021 B02I -38.0(8) . . . . ? B022 B01K B021 B02I 100.7(9) . . . . ? B024 B01K B021 B02I 0.9(11) . . . . ? B02F B01T B021 B01K 1.0(12) . . . . ? B02G B01T B021 B01K 65.1(11) . . . . ? B022 B01T B021 B01K -36.5(9) . . . . ? B02I B01T B021 B01K 102.5(11) . . . . ? B02F B01T B021 B028 -62.2(11) . . . . ? B02G B01T B021 B028 1.9(12) . . . . ? B022 B01T B021 B028 -99.7(10) . . . . ? B02I B01T B021 B028 39.3(8) . . . . ? B02F B01T B021 B022 37.5(8) . . . . ? B02G B01T B021 B022 101.6(9) . . . . ? B02I B01T B021 B022 139.0(9) . . . . ? B02F B01T B021 B02I -101.5(9) . . . . ? B02G B01T B021 B02I -37.4(8) . . . . ? B022 B01T B021 B02I -139.0(9) . . . . ? B021 B01K B022 C02E -135.9(9) . . . . ? B028 B01K B022 C02E -97.6(9) . . . . ? B024 B01K B022 C02E -34.8(8) . . . . ? C02E B01K B022 B02F 36.5(8) . . . . ? B021 B01K B022 B02F -99.4(9) . . . . ? B028 B01K B022 B02F -61.0(11) . . . . ? B024 B01K B022 B02F 1.7(11) . . . . ? C02E B01K B022 B01T 100.1(9) . . . . ? B021 B01K B022 B01T -35.9(8) . . . . ? B028 B01K B022 B01T 2.5(11) . . . . ? B024 B01K B022 B01T 65.3(10) . . . . ? C02E B01K B022 B021 135.9(9) . . . . ? B028 B01K B022 B021 38.4(8) . . . . ? B024 B01K B022 B021 101.1(10) . . . . ? B02F B01T B022 C02E -40.5(8) . . . . ? B021 B01T B022 C02E 97.3(10) . . . . ? B02G B01T B022 C02E -1.3(12) . . . . ? B02I B01T B022 C02E 60.5(10) . . . . ? B02F B01T B022 B01K -102.5(9) . . . . ? B021 B01T B022 B01K 35.3(8) . . . . ? B02G B01T B022 B01K -63.3(11) . . . . ? B02I B01T B022 B01K -1.6(11) . . . . ? B021 B01T B022 B02F 137.8(10) . . . . ? B02G B01T B022 B02F 39.2(9) . . . . ? B02I B01T B022 B02F 101.0(9) . . . . ? B02F B01T B022 B021 -137.8(10) . . . . ? B02G B01T B022 B021 -98.6(10) . . . . ? B02I B01T B022 B021 -36.8(9) . . . . ? B01K B021 B022 C02E 38.0(8) . . . . ? B01T B021 B022 C02E -101.7(9) . . . . ? B028 B021 B022 C02E 1.5(11) . . . . ? B02I B021 B022 C02E -64.7(11) . . . . ? B01T B021 B022 B01K -139.7(9) . . . . ? B028 B021 B022 B01K -36.6(8) . . . . ? B02I B021 B022 B01K -102.7(11) . . . . ? B01K B021 B022 B02F 102.1(10) . . . . ? B01T B021 B022 B02F -37.6(9) . . . . ? B028 B021 B022 B02F 65.5(11) . . . . ? B02I B021 B022 B02F -0.7(13) . . . . ? B01K B021 B022 B01T 139.7(9) . . . . ? B028 B021 B022 B01T 103.1(10) . . . . ? B02I B021 B022 B01T 36.9(9) . . . . ? C027 C01X C023 C019 -2(2) . . . . ? C01E C019 C023 C01X 1(2) . . . . ? C02A C00P B024 C02E 105.8(9) . . . . ? B02G C00P B024 C02E -101.9(9) . . . . ? B02F C00P B024 C02E -32.7(8) . . . . ? B02D C00P B024 C02E -139.0(9) . . . . ? C02A C00P B024 B028 -154.4(9) . . . . ? B02G C00P B024 B028 -2.1(12) . . . . ? B02F C00P B024 B028 67.0(11) . . . . ? B02D C00P B024 B028 -39.3(9) . . . . ? C02E C00P B024 B028 99.8(10) . . . . ? C02A C00P B024 B01K 143.6(9) . . . . ? B02G C00P B024 B01K -64.1(10) . . . . ? B02F C00P B024 B01K 5.1(11) . . . . ? B02D C00P B024 B01K -101.2(9) . . . . ? C02E C00P B024 B01K 37.8(8) . . . . ? C02A C00P B024 B02D -115.1(9) . . . . ? B02G C00P B024 B02D 37.2(9) . . . . ? B02F C00P B024 B02D 106.3(9) . . . . ? C02E C00P B024 B02D 139.0(9) . . . . ? B021 B01K B024 C02E 99.2(9) . . . . ? B028 B01K B024 C02E 139.2(10) . . . . ? B022 B01K B024 C02E 34.8(8) . . . . ? C02E B01K B024 B028 -139.2(10) . . . . ? B021 B01K B024 B028 -40.0(9) . . . . ? B022 B01K B024 B028 -104.4(10) . . . . ? C02E B01K B024 C00P -38.9(8) . . . . ? B021 B01K B024 C00P 60.3(10) . . . . ? B028 B01K B024 C00P 100.4(9) . . . . ? B022 B01K B024 C00P -4.0(11) . . . . ? C02E B01K B024 B02D -100.3(10) . . . . ? B021 B01K B024 B02D -1.2(11) . . . . ? B028 B01K B024 B02D 38.9(8) . . . . ? B022 B01K B024 B02D -65.5(11) . . . . ? C30 C01B C025 C01F -2(2) . . . . ? C013 C01F C025 C01B 8(2) . . . . ? C01L B01P B026 B01R -39.2(7) . . . . ? B01W B01P B026 B01R -100.4(9) . . . . ? B01G B01P B026 B01R -135.0(9) . . . . ? B01R B01P B026 B02C 98.7(9) . . . . ? C01L B01P B026 B02C 59.4(10) . . . . ? B01W B01P B026 B02C -1.7(11) . . . . ? B01G B01P B026 B02C -36.3(8) . . . . ? B01R B01P B026 B02B 36.6(8) . . . . ? C01L B01P B026 B02B -2.6(11) . . . . ? B01W B01P B026 B02B -63.8(10) . . . . ? B01G B01P B026 B02B -98.4(9) . . . . ? B01R B01P B026 B01G 135.0(9) . . . . ? C01L B01P B026 B01G 95.8(9) . . . . ? B01W B01P B026 B01G 34.6(8) . . . . ? C00N B01R B026 B01P 101.3(9) . . . . ? C01L B01R B026 B01P 40.2(8) . . . . ? B02B B01R B026 B01P 139.1(9) . . . . ? C00N B01R B026 B02C 0.0(11) . . . . ? C01L B01R B026 B02C -61.2(10) . . . . ? B01P B01R B026 B02C -101.4(9) . . . . ? B02B B01R B026 B02C 37.7(8) . . . . ? C00N B01R B026 B02B -37.8(8) . . . . ? C01L B01R B026 B02B -98.9(9) . . . . ? B01P B01R B026 B02B -139.1(9) . . . . ? C00N B01R B026 B01G 60.8(10) . . . . ? C01L B01R B026 B01G -0.3(11) . . . . ? B01P B01R B026 B01G -40.6(8) . . . . ? B02B B01R B026 B01G 98.6(9) . . . . ? B01Y B01G B026 B01P -100.4(9) . . . . ? B02C B01G B026 B01P -138.4(9) . . . . ? B01W B01G B026 B01P -35.9(8) . . . . ? B01Y B01G B026 B01R -61.1(11) . . . . ? B02C B01G B026 B01R -99.0(9) . . . . ? B01W B01G B026 B01R 3.5(11) . . . . ? B01P B01G B026 B01R 39.4(8) . . . . ? B01Y B01G B026 B02C 37.9(8) . . . . ? B01W B01G B026 B02C 102.5(9) . . . . ? B01P B01G B026 B02C 138.4(9) . . . . ? B01Y B01G B026 B02B 1.8(11) . . . . ? B02C B01G B026 B02B -36.1(8) . . . . ? B01W B01G B026 B02B 66.4(10) . . . . ? B01P B01G B026 B02B 102.3(9) . . . . ? C023 C01X C027 C012 1(2) . . . . ? C023 C01X C027 S002 172.6(11) . . . . ? C01E C012 C027 C01X 1(2) . . . . ? C01E C012 C027 S002 -171.3(11) . . . . ? C00Z S002 C027 C01X 32.1(13) . . . . ? C00Z S002 C027 C012 -155.5(10) . . . . ? C02E B01K B028 B024 35.6(9) . . . . ? B021 B01K B028 B024 135.9(10) . . . . ? B022 B01K B028 B024 97.7(9) . . . . ? C02E B01K B028 B021 -100.2(9) . . . . ? B022 B01K B028 B021 -38.1(8) . . . . ? B024 B01K B028 B021 -135.9(10) . . . . ? C02E B01K B028 B02D -3.5(12) . . . . ? B021 B01K B028 B02D 96.7(10) . . . . ? B022 B01K B028 B02D 58.6(11) . . . . ? B024 B01K B028 B02D -39.2(9) . . . . ? C02E B01K B028 B02I -64.5(10) . . . . ? B021 B01K B028 B02I 35.8(8) . . . . ? B022 B01K B028 B02I -2.4(11) . . . . ? B024 B01K B028 B02I -100.1(10) . . . . ? C02E B024 B028 B01K -35.6(8) . . . . ? C00P B024 B028 B01K -99.4(10) . . . . ? B02D B024 B028 B01K -137.3(9) . . . . ? C02E B024 B028 B021 3.2(13) . . . . ? C00P B024 B028 B021 -60.7(11) . . . . ? B01K B024 B028 B021 38.8(9) . . . . ? B02D B024 B028 B021 -98.5(10) . . . . ? C02E B024 B028 B02D 101.7(10) . . . . ? C00P B024 B028 B02D 37.8(8) . . . . ? B01K B024 B028 B02D 137.3(9) . . . . ? C02E B024 B028 B02I 65.1(11) . . . . ? C00P B024 B028 B02I 1.2(11) . . . . ? B01K B024 B028 B02I 100.6(9) . . . . ? B02D B024 B028 B02I -36.6(8) . . . . ? B01T B021 B028 B01K 100.9(9) . . . . ? B022 B021 B028 B01K 37.1(8) . . . . ? B02I B021 B028 B01K 139.2(9) . . . . ? B01K B021 B028 B024 -40.0(9) . . . . ? B01T B021 B028 B024 60.9(12) . . . . ? B022 B021 B028 B024 -2.9(13) . . . . ? B02I B021 B028 B024 99.2(10) . . . . ? B01K B021 B028 B02D -104.0(9) . . . . ? B01T B021 B028 B02D -3.1(11) . . . . ? B022 B021 B028 B02D -67.0(11) . . . . ? B02I B021 B028 B02D 35.2(8) . . . . ? B01K B021 B028 B02I -139.2(9) . . . . ? B01T B021 B028 B02I -38.3(8) . . . . ? B022 B021 B028 B02I -102.2(9) . . . . ? C01V C00U C029 C02K 3(2) . . . . ? C01J C01C C02A C00T 0.3(18) . . . . ? F00E C01C C02A C00T 177.4(10) . . . . ? C01J C01C C02A C00P 179.0(11) . . . . ? F00E C01C C02A C00P -3.9(18) . . . . ? F00D C00T C02A C01C 179.8(10) . . . . ? C02J C00T C02A C01C -2.4(16) . . . . ? F00D C00T C02A C00P 1.1(15) . . . . ? C02J C00T C02A C00P 178.9(11) . . . . ? B02G C00P C02A C01C 91.8(14) . . . . ? B02F C00P C02A C01C 10.4(16) . . . . ? B02D C00P C02A C01C 167.8(11) . . . . ? C02E C00P C02A C01C -59.5(13) . . . . ? B024 C00P C02A C01C -122.8(12) . . . . ? B02G C00P C02A C00T -89.6(13) . . . . ? B02F C00P C02A C00T -171.0(9) . . . . ? B02D C00P C02A C00T -13.7(14) . . . . ? C02E C00P C02A C00T 119.0(10) . . . . ? B024 C00P C02A C00T 55.7(12) . . . . ? C00Q C00N B02B B02C 148.9(10) . . . . ? C01L C00N B02B B02C -61.9(10) . . . . ? B01R C00N B02B B02C -101.2(9) . . . . ? B02H C00N B02B B02C 39.1(8) . . . . ? B01Z C00N B02B B02C 2.6(11) . . . . ? C00Q C00N B02B B02H 109.8(10) . . . . ? C01L C00N B02B B02H -101.0(9) . . . . ? B01R C00N B02B B02H -140.3(9) . . . . ? B01Z C00N B02B B02H -36.5(8) . . . . ? C00Q C00N B02B B026 -147.9(9) . . . . ? C01L C00N B02B B026 1.3(11) . . . . ? B01R C00N B02B B026 -38.0(8) . . . . ? B02H C00N B02B B026 102.3(9) . . . . ? B01Z C00N B02B B026 65.7(10) . . . . ? C00Q C00N B02B B01R -109.9(10) . . . . ? C01L C00N B02B B01R 39.3(7) . . . . ? B02H C00N B02B B01R 140.3(9) . . . . ? B01Z C00N B02B B01R 103.8(9) . . . . ? B01P B026 B02B C00N 0.9(11) . . . . ? B01R B026 B02B C00N 37.1(7) . . . . ? B02C B026 B02B C00N -99.5(9) . . . . ? B01G B026 B02B C00N -63.7(10) . . . . ? B01P B026 B02B B02C 100.4(9) . . . . ? B01R B026 B02B B02C 136.6(9) . . . . ? B01G B026 B02B B02C 35.8(8) . . . . ? B01P B026 B02B B02H 62.4(10) . . . . ? B01R B026 B02B B02H 98.5(9) . . . . ? B02C B026 B02B B02H -38.1(8) . . . . ? B01G B026 B02B B02H -2.3(11) . . . . ? B01P B026 B02B B01R -36.2(8) . . . . ? B02C B026 B02B B01R -136.6(9) . . . . ? B01G B026 B02B B01R -100.8(9) . . . . ? C01L B01R B02B C00N -35.8(7) . . . . ? B01P B01R B02B C00N -99.7(9) . . . . ? B026 B01R B02B C00N -136.6(9) . . . . ? C00N B01R B02B B02C 97.7(9) . . . . ? C01L B01R B02B B02C 61.9(10) . . . . ? B01P B01R B02B B02C -2.0(11) . . . . ? B026 B01R B02B B02C -38.9(8) . . . . ? C00N B01R B02B B02H 34.6(7) . . . . ? C01L B01R B02B B02H -1.2(10) . . . . ? B01P B01R B02B B02H -65.1(10) . . . . ? B026 B01R B02B B02H -102.0(9) . . . . ? C00N B01R B02B B026 136.6(9) . . . . ? C01L B01R B02B B026 100.8(8) . . . . ? B01P B01R B02B B026 36.9(8) . . . . ? B01W B01G B02C B01Y 37.6(8) . . . . ? B026 B01G B02C B01Y 138.4(8) . . . . ? B01P B01G B02C B01Y 101.6(9) . . . . ? B01Y B01G B02C B02B -100.5(9) . . . . ? B01W B01G B02C B02B -62.9(11) . . . . ? B026 B01G B02C B02B 37.9(8) . . . . ? B01P B01G B02C B02B 1.1(12) . . . . ? B01Y B01G B02C B02H -36.2(8) . . . . ? B01W B01G B02C B02H 1.4(12) . . . . ? B026 B01G B02C B02H 102.2(9) . . . . ? B01P B01G B02C B02H 65.4(11) . . . . ? B01Y B01G B02C B026 -138.4(8) . . . . ? B01W B01G B02C B026 -100.7(9) . . . . ? B01P B01G B02C B026 -36.8(8) . . . . ? B02H B01Y B02C B01G -139.2(9) . . . . ? B01Z B01Y B02C B01G -101.8(9) . . . . ? B01W B01Y B02C B01G -37.8(8) . . . . ? B01G B01Y B02C B02B 102.0(10) . . . . ? B02H B01Y B02C B02B -37.3(9) . . . . ? B01Z B01Y B02C B02B 0.2(12) . . . . ? B01W B01Y B02C B02B 64.2(11) . . . . ? B01G B01Y B02C B02H 139.2(9) . . . . ? B01Z B01Y B02C B02H 37.4(8) . . . . ? B01W B01Y B02C B02H 101.5(9) . . . . ? B01G B01Y B02C B026 37.7(8) . . . . ? B02H B01Y B02C B026 -101.5(9) . . . . ? B01Z B01Y B02C B026 -64.1(11) . . . . ? B01W B01Y B02C B026 -0.1(11) . . . . ? C00N B02B B02C B01G 61.1(11) . . . . ? B02H B02B B02C B01G 99.5(10) . . . . ? B026 B02B B02C B01G -38.1(8) . . . . ? B01R B02B B02C B01G 0.5(12) . . . . ? C00N B02B B02C B01Y -1.6(12) . . . . ? B02H B02B B02C B01Y 36.8(9) . . . . ? B026 B02B B02C B01Y -100.7(10) . . . . ? B01R B02B B02C B01Y -62.2(11) . . . . ? C00N B02B B02C B02H -38.4(8) . . . . ? B026 B02B B02C B02H -137.5(9) . . . . ? B01R B02B B02C B02H -99.0(9) . . . . ? C00N B02B B02C B026 99.1(9) . . . . ? B02H B02B B02C B026 137.5(9) . . . . ? B01R B02B B02C B026 38.6(8) . . . . ? B01P B026 B02C B01G 37.9(8) . . . . ? B01R B026 B02C B01G 100.0(9) . . . . ? B02B B026 B02C B01G 138.4(9) . . . . ? B01P B026 B02C B01Y 1.1(11) . . . . ? B01R B026 B02C B01Y 63.2(10) . . . . ? B02B B026 B02C B01Y 101.6(9) . . . . ? B01G B026 B02C B01Y -36.8(8) . . . . ? B01P B026 B02C B02B -100.5(9) . . . . ? B01R B026 B02C B02B -38.4(8) . . . . ? B01G B026 B02C B02B -138.4(9) . . . . ? B01P B026 B02C B02H -62.1(11) . . . . ? B01R B026 B02C B02H 0.0(11) . . . . ? B02B B026 B02C B02H 38.4(8) . . . . ? B01G B026 B02C B02H -100.0(10) . . . . ? C02A C00P B02D B02G -121.2(10) . . . . ? B02F C00P B02D B02G 37.9(8) . . . . ? C02E C00P B02D B02G 103.6(8) . . . . ? B024 C00P B02D B02G 139.4(9) . . . . ? C02A C00P B02D B02I -159.4(9) . . . . ? B02G C00P B02D B02I -38.2(8) . . . . ? B02F C00P B02D B02I -0.3(11) . . . . ? C02E C00P B02D B02I 65.5(9) . . . . ? B024 C00P B02D B02I 101.2(9) . . . . ? C02A C00P B02D B024 99.4(10) . . . . ? B02G C00P B02D B024 -139.4(9) . . . . ? B02F C00P B02D B024 -101.5(9) . . . . ? C02E C00P B02D B024 -35.7(8) . . . . ? C02A C00P B02D B028 136.2(9) . . . . ? B02G C00P B02D B028 -102.6(10) . . . . ? B02F C00P B02D B028 -64.7(10) . . . . ? C02E C00P B02D B028 1.0(10) . . . . ? B024 C00P B02D B028 36.8(8) . . . . ? C02E B024 B02D B02G 1.9(12) . . . . ? B028 B024 B02D B02G 101.4(10) . . . . ? C00P B024 B02D B02G -35.1(8) . . . . ? B01K B024 B02D B02G 63.7(11) . . . . ? C02E B024 B02D C00P 37.0(8) . . . . ? B028 B024 B02D C00P 136.5(9) . . . . ? B01K B024 B02D C00P 98.8(9) . . . . ? C02E B024 B02D B02I -60.8(11) . . . . ? B028 B024 B02D B02I 38.7(9) . . . . ? C00P B024 B02D B02I -97.8(9) . . . . ? B01K B024 B02D B02I 1.0(11) . . . . ? C02E B024 B02D B028 -99.6(10) . . . . ? C00P B024 B02D B028 -136.5(9) . . . . ? B01K B024 B02D B028 -37.7(8) . . . . ? B01K B028 B02D B02G -59.0(11) . . . . ? B024 B028 B02D B02G -98.4(10) . . . . ? B021 B028 B02D B02G 3.2(11) . . . . ? B02I B028 B02D B02G 39.0(8) . . . . ? B01K B028 B02D C00P 1.5(12) . . . . ? B024 B028 B02D C00P -37.9(8) . . . . ? B021 B028 B02D C00P 63.7(10) . . . . ? B02I B028 B02D C00P 99.5(9) . . . . ? B01K B028 B02D B02I -97.9(10) . . . . ? B024 B028 B02D B02I -137.4(9) . . . . ? B021 B028 B02D B02I -35.8(8) . . . . ? B01K B028 B02D B024 39.4(9) . . . . ? B021 B028 B02D B024 101.6(9) . . . . ? B02I B028 B02D B024 137.4(9) . . . . ? C00Y C01S C02E B022 128.1(11) . . . . ? C00S C01S C02E B022 -41.8(15) . . . . ? C00Y C01S C02E B01K 54.4(14) . . . . ? C00S C01S C02E B01K -115.5(12) . . . . ? C00Y C01S C02E B024 -22.2(15) . . . . ? C00S C01S C02E B024 168.0(10) . . . . ? C00Y C01S C02E C00P -95.8(12) . . . . ? C00S C01S C02E C00P 94.3(12) . . . . ? C00Y C01S C02E B02F -162.4(9) . . . . ? C00S C01S C02E B02F 27.7(14) . . . . ? B01K B022 C02E C01S -114.5(10) . . . . ? B02F B022 C02E C01S 105.3(10) . . . . ? B01T B022 C02E C01S 145.2(9) . . . . ? B021 B022 C02E C01S -152.3(9) . . . . ? B02F B022 C02E B01K -140.1(9) . . . . ? B01T B022 C02E B01K -100.2(9) . . . . ? B021 B022 C02E B01K -37.8(8) . . . . ? B01K B022 C02E B024 38.4(9) . . . . ? B02F B022 C02E B024 -101.8(9) . . . . ? B01T B022 C02E B024 -61.9(11) . . . . ? B021 B022 C02E B024 0.6(11) . . . . ? B01K B022 C02E C00P 104.1(8) . . . . ? B02F B022 C02E C00P -36.0(7) . . . . ? B01T B022 C02E C00P 3.9(10) . . . . ? B021 B022 C02E C00P 66.3(9) . . . . ? B01K B022 C02E B02F 140.1(9) . . . . ? B01T B022 C02E B02F 39.9(8) . . . . ? B021 B022 C02E B02F 102.3(9) . . . . ? B021 B01K C02E C01S 146.5(10) . . . . ? B028 B01K C02E C01S -148.7(10) . . . . ? B022 B01K C02E C01S 107.0(11) . . . . ? B024 B01K C02E C01S -112.8(11) . . . . ? B021 B01K C02E B022 39.5(8) . . . . ? B028 B01K C02E B022 104.3(10) . . . . ? B024 B01K C02E B022 140.2(9) . . . . ? B021 B01K C02E B024 -100.6(10) . . . . ? B028 B01K C02E B024 -35.9(9) . . . . ? B022 B01K C02E B024 -140.2(9) . . . . ? B021 B01K C02E C00P -60.5(10) . . . . ? B028 B01K C02E C00P 4.2(11) . . . . ? B022 B01K C02E C00P -100.0(8) . . . . ? B024 B01K C02E C00P 40.1(8) . . . . ? B021 B01K C02E B02F 2.2(11) . . . . ? B028 B01K C02E B02F 66.9(10) . . . . ? B022 B01K C02E B02F -37.3(8) . . . . ? B024 B01K C02E B02F 102.8(9) . . . . ? B028 B024 C02E C01S 149.1(10) . . . . ? C00P B024 C02E C01S -110.2(10) . . . . ? B01K B024 C02E C01S 113.3(11) . . . . ? B02D B024 C02E C01S -146.1(9) . . . . ? B028 B024 C02E B022 -2.4(12) . . . . ? C00P B024 C02E B022 98.3(9) . . . . ? B01K B024 C02E B022 -38.2(9) . . . . ? B02D B024 C02E B022 62.4(11) . . . . ? B028 B024 C02E B01K 35.8(9) . . . . ? C00P B024 C02E B01K 136.5(9) . . . . ? B02D B024 C02E B01K 100.5(10) . . . . ? B028 B024 C02E C00P -100.7(10) . . . . ? B01K B024 C02E C00P -136.5(9) . . . . ? B02D B024 C02E C00P -35.9(8) . . . . ? B028 B024 C02E B02F -69.0(11) . . . . ? C00P B024 C02E B02F 31.7(8) . . . . ? B01K B024 C02E B02F -104.8(9) . . . . ? B02D B024 C02E B02F -4.3(11) . . . . ? C02A C00P C02E C01S 11.5(12) . . . . ? B02G C00P C02E C01S -145.4(9) . . . . ? B02F C00P C02E C01S -102.6(10) . . . . ? B02D C00P C02E C01S 150.2(9) . . . . ? B024 C00P C02E C01S 112.8(11) . . . . ? C02A C00P C02E B022 151.5(8) . . . . ? B02G C00P C02E B022 -5.4(10) . . . . ? B02F C00P C02E B022 37.4(8) . . . . ? B02D C00P C02E B022 -69.8(9) . . . . ? B024 C00P C02E B022 -107.3(9) . . . . ? C02A C00P C02E B01K -142.0(9) . . . . ? B02G C00P C02E B01K 61.1(10) . . . . ? B02F C00P C02E B01K 103.9(9) . . . . ? B02D C00P C02E B01K -3.3(10) . . . . ? B024 C00P C02E B01K -40.8(8) . . . . ? C02A C00P C02E B024 -101.2(9) . . . . ? B02G C00P C02E B024 101.9(9) . . . . ? B02F C00P C02E B024 144.7(9) . . . . ? B02D C00P C02E B024 37.5(8) . . . . ? C02A C00P C02E B02F 114.1(9) . . . . ? B02G C00P C02E B02F -42.8(8) . . . . ? B02D C00P C02E B02F -107.2(9) . . . . ? B024 C00P C02E B02F -144.7(9) . . . . ? C02A C00P B02F C02E -102.3(10) . . . . ? B02G C00P B02F C02E 135.0(8) . . . . ? B02D C00P B02F C02E 98.7(8) . . . . ? B024 C00P B02F C02E 31.5(8) . . . . ? C02A C00P B02F B022 -137.8(9) . . . . ? B02G C00P B02F B022 99.6(9) . . . . ? B02D C00P B02F B022 63.2(10) . . . . ? C02E C00P B02F B022 -35.5(7) . . . . ? B024 C00P B02F B022 -4.0(11) . . . . ? C02A C00P B02F B01T 159.3(9) . . . . ? B02G C00P B02F B01T 36.7(8) . . . . ? B02D C00P B02F B01T 0.3(11) . . . . ? C02E C00P B02F B01T -98.4(9) . . . . ? B024 C00P B02F B01T -66.9(10) . . . . ? C02A C00P B02F B02G 122.7(10) . . . . ? B02D C00P B02F B02G -36.4(8) . . . . ? C02E C00P B02F B02G -135.0(8) . . . . ? B024 C00P B02F B02G -103.5(9) . . . . ? C01S C02E B02F C00P 111.9(9) . . . . ? B022 C02E B02F C00P -138.8(8) . . . . ? B01K C02E B02F C00P -101.0(8) . . . . ? B024 C02E B02F C00P -32.9(8) . . . . ? C01S C02E B02F B022 -109.3(10) . . . . ? B01K C02E B02F B022 37.8(8) . . . . ? B024 C02E B02F B022 105.9(9) . . . . ? C00P C02E B02F B022 138.8(8) . . . . ? C01S C02E B02F B01T -148.7(9) . . . . ? B022 C02E B02F B01T -39.4(8) . . . . ? B01K C02E B02F B01T -1.6(11) . . . . ? B024 C02E B02F B01T 66.5(10) . . . . ? C00P C02E B02F B01T 99.4(8) . . . . ? C01S C02E B02F B02G 149.6(9) . . . . ? B022 C02E B02F B02G -101.1(9) . . . . ? B01K C02E B02F B02G -63.2(10) . . . . ? B024 C02E B02F B02G 4.8(11) . . . . ? C00P C02E B02F B02G 37.7(7) . . . . ? C02E B022 B02F C00P 36.9(7) . . . . ? B01K B022 B02F C00P 1.4(11) . . . . ? B01T B022 B02F C00P -98.1(9) . . . . ? B021 B022 B02F C00P -60.5(11) . . . . ? B01K B022 B02F C02E -35.6(8) . . . . ? B01T B022 B02F C02E -135.0(9) . . . . ? B021 B022 B02F C02E -97.4(10) . . . . ? C02E B022 B02F B01T 135.0(9) . . . . ? B01K B022 B02F B01T 99.4(10) . . . . ? B021 B022 B02F B01T 37.5(9) . . . . ? C02E B022 B02F B02G 96.7(9) . . . . ? B01K B022 B02F B02G 61.1(11) . . . . ? B01T B022 B02F B02G -38.3(8) . . . . ? B021 B022 B02F B02G -0.8(12) . . . . ? B021 B01T B02F C00P 63.3(10) . . . . ? B02G B01T B02F C00P -35.5(8) . . . . ? B022 B01T B02F C00P 101.0(9) . . . . ? B02I B01T B02F C00P -0.2(11) . . . . ? B021 B01T B02F C02E 0.3(11) . . . . ? B02G B01T B02F C02E -98.5(9) . . . . ? B022 B01T B02F C02E 38.0(8) . . . . ? B02I B01T B02F C02E -63.2(11) . . . . ? B021 B01T B02F B022 -37.7(9) . . . . ? B02G B01T B02F B022 -136.5(10) . . . . ? B02I B01T B02F B022 -101.2(10) . . . . ? B021 B01T B02F B02G 98.8(10) . . . . ? B022 B01T B02F B02G 136.5(10) . . . . ? B02I B01T B02F B02G 35.3(8) . . . . ? C02A C00P B02G B02D 107.9(11) . . . . ? B02F C00P B02G B02D -141.3(9) . . . . ? C02E C00P B02G B02D -99.9(8) . . . . ? B024 C00P B02G B02D -37.8(8) . . . . ? C02A C00P B02G B02I 147.8(10) . . . . ? B02F C00P B02G B02I -101.4(10) . . . . ? B02D C00P B02G B02I 39.9(9) . . . . ? C02E C00P B02G B02I -60.0(11) . . . . ? B024 C00P B02G B02I 2.1(12) . . . . ? C02A C00P B02G B01T -147.7(10) . . . . ? B02F C00P B02G B01T -36.9(8) . . . . ? B02D C00P B02G B01T 104.4(10) . . . . ? C02E C00P B02G B01T 4.5(11) . . . . ? B024 C00P B02G B01T 66.6(11) . . . . ? C02A C00P B02G B02F -110.8(11) . . . . ? B02D C00P B02G B02F 141.3(9) . . . . ? C02E C00P B02G B02F 41.4(7) . . . . ? B024 C00P B02G B02F 103.5(9) . . . . ? B02I B02D B02G C00P 136.3(9) . . . . ? B024 B02D B02G C00P 35.9(8) . . . . ? B028 B02D B02G C00P 96.3(8) . . . . ? C00P B02D B02G B02I -136.3(9) . . . . ? B024 B02D B02G B02I -100.4(10) . . . . ? B028 B02D B02G B02I -40.0(8) . . . . ? C00P B02D B02G B01T -98.4(9) . . . . ? B02I B02D B02G B01T 37.9(9) . . . . ? B024 B02D B02G B01T -62.5(11) . . . . ? B028 B02D B02G B01T -2.2(11) . . . . ? C00P B02D B02G B02F -34.7(8) . . . . ? B02I B02D B02G B02F 101.6(10) . . . . ? B024 B02D B02G B02F 1.2(12) . . . . ? B028 B02D B02G B02F 61.5(11) . . . . ? B02F B01T B02G C00P 36.6(8) . . . . ? B021 B01T B02G C00P -65.1(10) . . . . ? B022 B01T B02G C00P -2.0(12) . . . . ? B02I B01T B02G C00P -103.3(10) . . . . ? B02F B01T B02G B02D 102.0(9) . . . . ? B021 B01T B02G B02D 0.2(11) . . . . ? B022 B01T B02G B02D 63.3(11) . . . . ? B02I B01T B02G B02D -38.0(9) . . . . ? B02F B01T B02G B02I 139.9(9) . . . . ? B021 B01T B02G B02I 38.2(8) . . . . ? B022 B01T B02G B02I 101.3(10) . . . . ? B021 B01T B02G B02F -101.8(9) . . . . ? B022 B01T B02G B02F -38.6(8) . . . . ? B02I B01T B02G B02F -139.9(9) . . . . ? C02E B02F B02G C00P -39.5(7) . . . . ? B022 B02F B02G C00P -99.4(9) . . . . ? B01T B02F B02G C00P -138.0(9) . . . . ? C00P B02F B02G B02D 35.9(8) . . . . ? C02E B02F B02G B02D -3.6(11) . . . . ? B022 B02F B02G B02D -63.5(11) . . . . ? B01T B02F B02G B02D -102.1(11) . . . . ? C00P B02F B02G B02I 101.4(10) . . . . ? C02E B02F B02G B02I 61.9(11) . . . . ? B022 B02F B02G B02I 2.0(12) . . . . ? B01T B02F B02G B02I -36.6(9) . . . . ? C00P B02F B02G B01T 138.0(9) . . . . ? C02E B02F B02G B01T 98.5(9) . . . . ? B022 B02F B02G B01T 38.6(9) . . . . ? C00Q C00N B02H B01Z 110.5(9) . . . . ? C01L C00N B02H B01Z -34.7(7) . . . . ? B01R C00N B02H B01Z -102.2(9) . . . . ? B02B C00N B02H B01Z -140.7(9) . . . . ? C00Q C00N B02H B01Y 150.8(9) . . . . ? C01L C00N B02H B01Y 5.5(11) . . . . ? B01R C00N B02H B01Y -62.0(11) . . . . ? B02B C00N B02H B01Y -100.5(10) . . . . ? B01Z C00N B02H B01Y 40.2(8) . . . . ? C00Q C00N B02H B02C -147.3(9) . . . . ? C01L C00N B02H B02C 67.5(10) . . . . ? B01R C00N B02H B02C 0.0(11) . . . . ? B02B C00N B02H B02C -38.5(8) . . . . ? B01Z C00N B02H B02C 102.2(9) . . . . ? C00Q C00N B02H B02B -108.7(10) . . . . ? C01L C00N B02H B02B 106.0(8) . . . . ? B01R C00N B02H B02B 38.5(8) . . . . ? B01Z C00N B02H B02B 140.7(9) . . . . ? C01L B01Z B02H C00N 34.2(7) . . . . ? B01Y B01Z B02H C00N 134.5(9) . . . . ? B01W B01Z B02H C00N 98.7(9) . . . . ? C01L B01Z B02H B01Y -100.3(9) . . . . ? C00N B01Z B02H B01Y -134.5(9) . . . . ? B01W B01Z B02H B01Y -35.9(8) . . . . ? C01L B01Z B02H B02C -63.2(10) . . . . ? C00N B01Z B02H B02C -97.4(9) . . . . ? B01Y B01Z B02H B02C 37.1(8) . . . . ? B01W B01Z B02H B02C 1.2(11) . . . . ? C01L B01Z B02H B02B -0.6(11) . . . . ? C00N B01Z B02H B02B -34.8(8) . . . . ? B01Y B01Z B02H B02B 99.7(10) . . . . ? B01W B01Z B02H B02B 63.8(10) . . . . ? B01G B01Y B02H C00N 61.0(11) . . . . ? B02C B01Y B02H C00N 98.0(9) . . . . ? B01Z B01Y B02H C00N -40.1(8) . . . . ? B01W B01Y B02H C00N -4.1(11) . . . . ? B01G B01Y B02H B01Z 101.1(9) . . . . ? B02C B01Y B02H B01Z 138.1(9) . . . . ? B01W B01Y B02H B01Z 36.0(8) . . . . ? B01G B01Y B02H B02C -37.0(8) . . . . ? B01Z B01Y B02H B02C -138.1(9) . . . . ? B01W B01Y B02H B02C -102.1(10) . . . . ? B01G B01Y B02H B02B -0.8(11) . . . . ? B02C B01Y B02H B02B 36.3(8) . . . . ? B01Z B01Y B02H B02B -101.9(9) . . . . ? B01W B01Y B02H B02B -65.9(11) . . . . ? B01G B02C B02H C00N -64.6(10) . . . . ? B01Y B02C B02H C00N -100.5(9) . . . . ? B02B B02C B02H C00N 38.4(8) . . . . ? B026 B02C B02H C00N 0.0(11) . . . . ? B01G B02C B02H B01Z -1.6(11) . . . . ? B01Y B02C B02H B01Z -37.5(8) . . . . ? B02B B02C B02H B01Z 101.3(10) . . . . ? B026 B02C B02H B01Z 62.9(11) . . . . ? B01G B02C B02H B01Y 35.9(8) . . . . ? B02B B02C B02H B01Y 138.9(9) . . . . ? B026 B02C B02H B01Y 100.5(10) . . . . ? B01G B02C B02H B02B -103.0(10) . . . . ? B01Y B02C B02H B02B -138.9(9) . . . . ? B026 B02C B02H B02B -38.4(8) . . . . ? B02C B02B B02H C00N -135.5(9) . . . . ? B026 B02B B02H C00N -97.2(9) . . . . ? B01R B02B B02H C00N -34.2(7) . . . . ? C00N B02B B02H B01Z 35.4(8) . . . . ? B02C B02B B02H B01Z -100.1(9) . . . . ? B026 B02B B02H B01Z -61.8(11) . . . . ? B01R B02B B02H B01Z 1.2(11) . . . . ? C00N B02B B02H B01Y 99.1(9) . . . . ? B02C B02B B02H B01Y -36.4(9) . . . . ? B026 B02B B02H B01Y 1.9(11) . . . . ? B01R B02B B02H B01Y 64.9(10) . . . . ? C00N B02B B02H B02C 135.5(9) . . . . ? B026 B02B B02H B02C 38.3(8) . . . . ? B01R B02B B02H B02C 101.3(9) . . . . ? C00P B02G B02I B02D -40.1(8) . . . . ? B01T B02G B02I B02D -138.8(9) . . . . ? B02F B02G B02I B02D -102.8(10) . . . . ? C00P B02G B02I B021 60.3(12) . . . . ? B02D B02G B02I B021 100.4(10) . . . . ? B01T B02G B02I B021 -38.3(9) . . . . ? B02F B02G B02I B021 -2.4(12) . . . . ? C00P B02G B02I B01T 98.6(9) . . . . ? B02D B02G B02I B01T 138.8(9) . . . . ? B02F B02G B02I B01T 35.9(9) . . . . ? C00P B02G B02I B028 -1.3(12) . . . . ? B02D B02G B02I B028 38.8(8) . . . . ? B01T B02G B02I B028 -100.0(10) . . . . ? B02F B02G B02I B028 -64.0(11) . . . . ? C00P B02D B02I B02G 37.3(8) . . . . ? B024 B02D B02I B02G 99.7(9) . . . . ? B028 B02D B02I B02G 136.3(9) . . . . ? B02G B02D B02I B021 -100.1(10) . . . . ? C00P B02D B02I B021 -62.9(10) . . . . ? B024 B02D B02I B021 -0.5(12) . . . . ? B028 B02D B02I B021 36.1(8) . . . . ? B02G B02D B02I B01T -37.1(8) . . . . ? C00P B02D B02I B01T 0.2(11) . . . . ? B024 B02D B02I B01T 62.5(11) . . . . ? B028 B02D B02I B01T 99.1(10) . . . . ? B02G B02D B02I B028 -136.3(9) . . . . ? C00P B02D B02I B028 -99.0(8) . . . . ? B024 B02D B02I B028 -36.6(8) . . . . ? B01K B021 B02I B02G -62.4(11) . . . . ? B01T B021 B02I B02G 38.8(9) . . . . ? B028 B021 B02I B02G -99.1(9) . . . . ? B022 B021 B02I B02G 1.9(13) . . . . ? B01K B021 B02I B02D -0.2(12) . . . . ? B01T B021 B02I B02D 101.0(9) . . . . ? B028 B021 B02I B02D -36.8(8) . . . . ? B022 B021 B02I B02D 64.1(12) . . . . ? B01K B021 B02I B01T -101.2(9) . . . . ? B028 B021 B02I B01T -137.8(9) . . . . ? B022 B021 B02I B01T -36.8(9) . . . . ? B01K B021 B02I B028 36.6(8) . . . . ? B01T B021 B02I B028 137.8(9) . . . . ? B022 B021 B02I B028 101.0(10) . . . . ? B02F B01T B02I B02G -36.4(8) . . . . ? B021 B01T B02I B02G -136.7(10) . . . . ? B022 B01T B02I B02G -99.8(9) . . . . ? B02F B01T B02I B02D 0.0(12) . . . . ? B021 B01T B02I B02D -100.2(10) . . . . ? B02G B01T B02I B02D 36.5(9) . . . . ? B022 B01T B02I B02D -63.4(11) . . . . ? B02F B01T B02I B021 100.3(10) . . . . ? B02G B01T B02I B021 136.7(10) . . . . ? B022 B01T B02I B021 36.9(8) . . . . ? B02F B01T B02I B028 63.5(11) . . . . ? B021 B01T B02I B028 -36.7(8) . . . . ? B02G B01T B02I B028 100.0(9) . . . . ? B022 B01T B02I B028 0.1(11) . . . . ? B01K B028 B02I B02G 64.8(11) . . . . ? B024 B028 B02I B02G 0.0(12) . . . . ? B021 B028 B02I B02G 100.7(10) . . . . ? B02D B028 B02I B02G -38.2(8) . . . . ? B01K B028 B02I B02D 103.0(9) . . . . ? B024 B028 B02I B02D 38.2(8) . . . . ? B021 B028 B02I B02D 138.9(9) . . . . ? B01K B028 B02I B021 -35.8(8) . . . . ? B024 B028 B02I B021 -100.6(9) . . . . ? B02D B028 B02I B021 -138.9(9) . . . . ? B01K B028 B02I B01T 1.4(11) . . . . ? B024 B028 B02I B01T -63.4(11) . . . . ? B021 B028 B02I B01T 37.2(8) . . . . ? B02D B028 B02I B01T -101.7(9) . . . . ? F00D C00T C02J F00M -2.4(16) . . . . ? C02A C00T C02J F00M 179.7(10) . . . . ? F00D C00T C02J C014 -176.3(10) . . . . ? C02A C00T C02J C014 5.8(18) . . . . ? C01J C014 C02J F00M 179.6(11) . . . . ? S004 C014 C02J F00M 6.5(16) . . . . ? C01J C014 C02J C00T -6.6(17) . . . . ? S004 C014 C02J C00T -179.7(9) . . . . ? C01D C020 C02K C029 6(3) . . . . ? C00U C029 C02K C020 -7(3) . . . . ?