#------------------------------------------------------------------------------ #$Date: 2019-11-08 04:16:03 +0200 (Fri, 08 Nov 2019) $ #$Revision: 225341 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/07/1550752.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_1550752 loop_ _publ_author_name 'Du, Cheng' 'Zhong, Liu' 'Gao, Jie' 'Zhong, Shuhuang' 'Liao, Heng' 'Gao, Haiyang' 'Wu, Qing' _publ_section_title ; Living (co)polymerization of ethylene and bio-based furfuryl acrylate using dibenzobarrelene derived \a-diimine palladium catalysts ; _journal_issue 16 _journal_name_full 'Polymer Chemistry' _journal_page_first 2029 _journal_paper_doi 10.1039/C9PY00126C _journal_volume 10 _journal_year 2019 _chemical_formula_moiety 'C49 H53 N2 O3 Pd, C32 H12 B F24' _chemical_formula_sum 'C81 H65 B F24 N2 O3 Pd' _chemical_formula_weight 1687.17 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2018-11-27 _audit_creation_method ; Olex2 1.2 (compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227) ; _audit_update_record ; 2019-01-28 deposited with the CCDC. 2019-03-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.474(7) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 27.646(2) _cell_length_b 21.9906(11) _cell_length_c 25.7467(16) _cell_measurement_reflns_used 7040 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 24.9690 _cell_measurement_theta_min 3.6320 _cell_volume 15652.2(17) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2913 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.932 _diffrn_measured_fraction_theta_max 0.925 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -98.00 -71.00 1.00 35.39 -- -12.91 178.00 30.00 27 2 \w -21.00 40.00 1.00 35.39 -- -12.91 77.00 0.00 61 3 \w -55.00 -1.00 1.00 35.39 -- 13.92 -77.00-120.00 54 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0051120000 _diffrn_orient_matrix_UB_12 -0.0240267000 _diffrn_orient_matrix_UB_13 -0.0174943000 _diffrn_orient_matrix_UB_21 0.0248870000 _diffrn_orient_matrix_UB_22 0.0077900000 _diffrn_orient_matrix_UB_23 0.0007950000 _diffrn_orient_matrix_UB_31 0.0035526000 _diffrn_orient_matrix_UB_32 -0.0200502000 _diffrn_orient_matrix_UB_33 0.0212707000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0451 _diffrn_reflns_av_unetI/netI 0.1008 _diffrn_reflns_Laue_measured_fraction_full 0.932 _diffrn_reflns_Laue_measured_fraction_max 0.925 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 49391 _diffrn_reflns_point_group_measured_fraction_full 0.932 _diffrn_reflns_point_group_measured_fraction_max 0.925 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.000 _diffrn_reflns_theta_min 3.244 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.342 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.83535 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.426 _exptl_crystal_description block _exptl_crystal_F_000 6811 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.16 _refine_diff_density_max 1.643 _refine_diff_density_min -0.972 _refine_diff_density_rms 0.085 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2151 _refine_ls_number_reflns 28441 _refine_ls_number_restraints 44 _refine_ls_restrained_S_all 1.088 _refine_ls_R_factor_all 0.1423 _refine_ls_R_factor_gt 0.0839 _refine_ls_shift/su_max 11.250 _refine_ls_shift/su_mean 0.087 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0993P)^2^+36.9799P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2007 _refine_ls_wR_factor_ref 0.2461 _reflns_Friedel_coverage 0.000 _reflns_number_gt 16786 _reflns_number_total 28441 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; 1.res created by SHELXL-2014/7 TITL 17050502_a.res in P2(1)/c REM Old TITL REM SHELXT solution in P2(1)/c REM R1 0.262, Rweak 0.037, Alpha 0.078, Orientation as input REM Formula found by SHELXT: C188 Pd2 B12 F27 CELL 0.71073 27.6462 21.9906 25.7467 90 90.474 90 ZERR 4 0.002 0.0011 0.0016 0 0.007 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B F N O Pd UNIT 648 508 8 191 16 22 8 DFIX 3 C063 C05O DFIX 3 O062 C43 ISOR C06C C1AA C06A C060 C3 C06D C4 EADP F0AA F05G F05I F05H F1AA F02K EADP F03U F00I F00H EADP F04H F05V F05W F044 F2 F04G EADP F05Q F05P F05S F05R F04D F04C EADP F5 F34 F4 EADP C17 C8 L.S. 1 PLAN 60 CONN 4 O05W CONN 3 C060 CONN 2 O062 CONN 2 C063 FREE F4 F34 FREE F34 F5 BOND $H list 4 MORE -1 CONF fmap 2 acta OMIT Q1 OMIT -3 52 REM REM REM WGHT 0.099300 36.979900 FVAR 0.12535 PD01 7 0.480258 0.648872 0.784551 11.00000 0.04378 0.02933 = 0.03798 -0.00694 -0.00466 0.00478 PD02 7 0.000687 0.661051 0.798802 11.00000 0.05291 0.03829 = 0.06758 0.00216 -0.01564 -0.00167 O003 6 0.433010 0.716230 0.762210 11.00000 0.04866 0.03511 = 0.05643 -0.00554 -0.00238 0.01022 F004 4 0.419294 1.094756 1.071082 11.00000 0.08101 0.05059 = 0.07478 -0.00164 -0.03966 -0.01892 F005 4 0.378102 1.024216 1.106677 11.00000 0.07938 0.08219 = 0.05073 0.01250 -0.02537 -0.01831 F006 4 0.409357 0.817484 0.952175 11.00000 0.05910 0.05200 = 0.11843 -0.00508 0.03186 0.00469 F007 4 -0.341083 0.728690 1.185263 11.00000 0.05471 0.10765 = 0.05406 -0.02063 0.00937 -0.00515 N008 5 0.457030 0.587856 0.724120 11.00000 0.01960 0.03187 = 0.03134 0.00191 0.00531 -0.00051 F009 4 0.275863 0.805993 0.807267 11.00000 0.08980 0.08492 = 0.06063 -0.02544 -0.01335 0.03599 F00A 4 0.432805 1.001679 1.053060 11.00000 0.06156 0.07463 = 0.10803 -0.01320 -0.03724 0.02084 N00B 5 0.523656 0.575453 0.798881 11.00000 0.03834 0.02837 = 0.02468 -0.00306 -0.00240 -0.00580 F00C 4 -0.441022 0.638241 1.040534 11.00000 0.08821 0.06497 = 0.10034 0.00029 0.03031 -0.01458 O00D 6 0.396290 0.804771 0.755535 11.00000 0.07848 0.03509 = 0.06113 -0.00354 -0.00112 0.01598 C00E 1 0.517936 0.531272 0.766795 11.00000 0.02077 0.02853 = 0.03137 0.00412 0.00300 -0.00639 C00F 1 0.481704 0.538994 0.724477 11.00000 0.01948 0.02726 = 0.02728 0.00013 0.00344 -0.00307 F00G 4 -0.373048 0.790222 0.859101 11.00000 0.11227 0.10268 = 0.06778 0.02490 -0.04092 0.02165 PART 1 F00H 4 -0.220131 0.544047 0.840578 11.00000 0.22168 0.13499 = 0.07062 -0.01444 0.02108 0.05119 PART 0 O00I 6 0.368553 0.881272 0.667021 11.00000 0.08914 0.03831 = 0.08309 0.00299 -0.01132 0.01188 F00J 4 0.207791 0.810985 0.771178 11.00000 0.07510 0.10288 = 0.12568 -0.06698 -0.01947 -0.00091 F00K 4 0.131109 1.063783 0.838648 11.00000 0.07683 0.08940 = 0.12289 0.01506 0.00161 0.04066 N00L 5 0.061051 0.724450 0.800741 11.00000 0.04363 0.03974 = 0.06533 -0.00052 -0.01233 0.00242 C00M 1 0.565382 0.467713 0.710304 11.00000 0.03256 0.02000 = 0.03286 0.00130 0.00394 -0.00151 C00N 1 0.269894 0.877947 0.987379 11.00000 0.04012 0.03091 = 0.03145 -0.00066 -0.00051 -0.01089 C00O 1 0.296403 1.044803 0.937362 11.00000 0.03343 0.03193 = 0.03096 0.00049 -0.00359 -0.00035 AFIX 43 H00O 2 0.274808 1.046182 0.909498 11.00000 -1.20000 AFIX 0 C00P 1 0.396394 0.635777 0.601662 11.00000 0.04997 0.03460 = 0.03819 0.00154 -0.00838 0.00791 AFIX 43 H00P 2 0.403830 0.649210 0.568421 11.00000 -1.20000 AFIX 0 N00Q 5 -0.026438 0.730559 0.755412 11.00000 0.04032 0.03097 = 0.05835 -0.00793 -0.00460 -0.00198 F00R 4 -0.318247 0.839393 0.897466 11.00000 0.16447 0.07852 = 0.08009 0.04224 -0.02437 -0.03125 C00S 1 0.532191 0.475747 0.670038 11.00000 0.03250 0.01954 = 0.03187 -0.00241 -0.00237 0.00022 C00T 1 0.293939 0.995943 0.971524 11.00000 0.02458 0.03317 = 0.03436 -0.00074 0.00507 -0.00302 F00U 4 0.164074 1.042914 1.176851 11.00000 0.12467 0.12487 = 0.06262 -0.02715 0.02713 0.03784 C00V 1 0.420338 0.600940 0.685455 11.00000 0.02970 0.02608 = 0.03411 -0.00151 -0.00343 0.00480 C00W 1 0.241925 0.894013 0.874823 11.00000 0.02274 0.04330 = 0.04054 0.00230 -0.00291 -0.01005 AFIX 43 H00W 2 0.258193 0.860301 0.888026 11.00000 -1.20000 AFIX 0 F00X 4 -0.431632 0.723893 1.074133 11.00000 0.08676 0.13841 = 0.14316 -0.09759 0.05655 -0.03773 F00Y 4 0.265181 0.864653 0.743250 11.00000 0.18098 0.09613 = 0.05564 0.00748 0.05689 0.03124 C00Z 1 0.328734 0.996884 1.011710 11.00000 0.03207 0.03074 = 0.03949 0.00157 0.00187 -0.00007 AFIX 43 H00Z 2 0.329517 0.964683 1.035118 11.00000 -1.20000 AFIX 0 C010 1 0.229911 0.940907 0.909092 11.00000 0.02675 0.03383 = 0.03843 -0.00076 0.00136 -0.01075 C011 1 0.348641 0.631520 0.616264 11.00000 0.04029 0.03915 = 0.05912 -0.00543 -0.02240 0.01141 AFIX 43 H011 2 0.324325 0.641292 0.592522 11.00000 -1.20000 AFIX 0 C012 1 0.362642 1.091682 0.983396 11.00000 0.03702 0.02918 = 0.04508 -0.00249 0.00106 -0.01061 AFIX 43 H012 2 0.384827 1.123169 0.987339 11.00000 -1.20000 AFIX 0 C013 1 0.542903 0.469620 0.764419 11.00000 0.03019 AFIX 13 H013 2 0.566455 0.463236 0.792549 11.00000 -1.20000 AFIX 0 C014 1 0.433700 0.620272 0.635916 11.00000 0.03875 0.02022 = 0.04105 -0.00091 -0.00069 0.00266 F015 4 -0.300678 0.761880 0.852858 11.00000 0.14939 0.17066 = 0.04677 0.05040 0.02431 0.08194 C016 1 0.480405 0.484008 0.687575 11.00000 0.02395 0.02713 = 0.03442 0.00620 -0.00754 -0.00034 AFIX 13 H016 2 0.457290 0.488577 0.658777 11.00000 -1.20000 AFIX 0 C017 1 0.361955 1.043724 1.017996 11.00000 0.03461 0.03304 = 0.03745 -0.00246 -0.00590 -0.00310 C018 1 0.501820 0.423151 0.764187 11.00000 0.03668 0.02426 = 0.02970 -0.00237 0.00038 -0.00006 C019 1 0.468958 0.430470 0.723453 11.00000 0.03356 0.02359 = 0.03359 0.00020 0.00003 -0.00113 C01A 1 0.207552 0.966407 1.009493 11.00000 0.03433 0.03102 = 0.04324 0.00403 0.00667 -0.00359 C01B 1 0.538820 0.560651 0.891461 11.00000 0.05258 0.03866 = 0.03052 -0.00519 -0.00871 -0.00249 C01C 1 0.547423 0.474666 0.618490 11.00000 0.03987 0.02618 = 0.03085 0.00133 0.00125 0.00278 AFIX 43 H01C 2 0.525472 0.479976 0.591302 11.00000 -1.20000 AFIX 0 C01D 1 0.336562 0.613092 0.665267 11.00000 0.02724 0.04971 = 0.05514 -0.00174 -0.00507 0.00617 AFIX 43 H01D 2 0.304147 0.610960 0.674466 11.00000 -1.20000 AFIX 0 C01E 1 0.243214 0.838020 1.018185 11.00000 0.03893 0.03218 = 0.03484 -0.00288 0.00316 -0.00279 AFIX 43 H01E 2 0.213339 0.850899 1.030357 11.00000 -1.20000 AFIX 0 C01F 1 -0.384196 0.702935 1.000949 11.00000 0.04972 0.02844 = 0.04494 -0.01090 -0.00737 0.00436 C01G 1 0.614167 0.457696 0.699977 11.00000 0.02915 0.03186 = 0.04694 -0.00222 -0.00494 0.00196 AFIX 43 H01G 2 0.636337 0.451866 0.726881 11.00000 -1.20000 AFIX 0 F01H 4 0.197783 1.093950 0.812904 11.00000 0.09544 0.07808 = 0.22028 0.07133 -0.02430 0.00261 C01I 1 -0.271966 0.679425 1.118859 11.00000 0.04226 0.04136 = 0.03090 -0.00478 -0.00182 -0.00332 AFIX 43 H01I 2 -0.293290 0.707996 1.105067 11.00000 -1.20000 AFIX 0 F01J 4 0.223158 0.982341 1.174690 11.00000 0.12373 0.13961 = 0.07142 -0.01955 -0.02006 0.05229 F01K 4 0.400240 0.736062 0.991658 11.00000 0.10556 0.11593 = 0.16303 0.07858 0.06905 0.07106 C01L 1 0.203351 0.988811 0.886775 11.00000 0.02681 0.04191 = 0.04688 -0.00701 -0.00152 -0.00230 AFIX 43 H01L 2 0.192441 1.019988 0.908088 11.00000 -1.20000 AFIX 0 C01M 1 0.628721 0.456646 0.648929 11.00000 0.03056 0.03773 = 0.05435 0.00158 0.01005 0.00437 AFIX 43 H01M 2 0.661133 0.449848 0.641483 11.00000 -1.20000 AFIX 0 C01N 1 0.219210 0.987985 1.059040 11.00000 0.03692 0.03849 = 0.04479 0.00030 0.01068 0.00066 AFIX 43 H01N 2 0.251666 0.992323 1.068078 11.00000 -1.20000 AFIX 0 C01O 1 -0.199648 0.684687 1.005616 11.00000 0.05332 0.04156 = 0.02274 0.00140 -0.00677 0.00437 F01P 4 -0.277123 0.768311 1.214656 11.00000 0.05704 0.13032 = 0.16388 -0.10170 0.01766 -0.00574 C01Q 1 -0.297475 0.682397 0.999299 11.00000 0.05441 0.02629 = 0.03049 -0.00621 -0.00150 0.00522 C01R 1 0.558088 0.571082 0.841130 11.00000 0.04527 0.02284 = 0.03493 -0.00273 -0.01485 0.00164 C01S 1 0.486596 0.628275 0.621495 11.00000 0.03870 0.02676 = 0.04717 0.00630 0.00595 0.00136 AFIX 13 H01S 2 0.504041 0.593014 0.635466 11.00000 -1.20000 AFIX 0 C01T 1 0.572926 0.558469 0.932228 11.00000 0.07800 0.03568 = 0.03318 -0.00727 -0.00840 0.00074 AFIX 43 H01T 2 0.562381 0.551171 0.965864 11.00000 -1.20000 AFIX 0 F01U 4 0.371246 0.745565 0.917478 11.00000 0.08307 0.18814 = 0.13284 -0.10802 0.02668 -0.00440 C01V 1 -0.245985 0.644139 1.085128 11.00000 0.05124 0.03649 = 0.03174 -0.00179 -0.00403 0.00040 C01W 1 0.329911 1.091879 0.943103 11.00000 0.04212 0.03089 = 0.03167 0.00196 -0.00028 -0.00732 C01X 1 0.372201 0.597443 0.701660 11.00000 0.03360 0.03631 = 0.04655 -0.00188 -0.00251 0.00071 C01Y 1 -0.251395 0.579114 0.995927 11.00000 0.04085 0.03094 = 0.03778 -0.00130 -0.00489 0.00962 F01Z 4 -0.468994 0.714985 1.002350 11.00000 0.05224 0.14460 = 0.18007 0.06440 -0.00173 0.00934 C020 1 0.596474 0.465402 0.608845 11.00000 0.04387 0.03509 = 0.03656 0.00377 0.01254 0.00485 AFIX 43 H020 2 0.607443 0.465163 0.574796 11.00000 -1.20000 AFIX 0 C021 1 -0.337127 0.745385 0.933985 11.00000 0.06841 0.03961 = 0.03263 -0.00094 -0.01070 0.01181 C022 1 0.430747 0.390079 0.716240 11.00000 0.03358 0.04734 = 0.03507 0.00460 -0.00233 -0.01037 AFIX 43 H022 2 0.408859 0.394962 0.688935 11.00000 -1.20000 AFIX 0 C023 1 0.621563 0.566871 0.923584 11.00000 0.06089 0.03301 = 0.04964 -0.01151 -0.02539 0.00490 AFIX 43 H023 2 0.643293 0.564660 0.951286 11.00000 -1.20000 AFIX 0 C024 1 0.003018 0.886402 0.769646 11.00000 0.03909 0.03407 = 0.07129 -0.00679 0.00091 -0.00182 C025 1 0.230750 0.895164 0.821718 11.00000 0.02498 0.05419 = 0.04439 -0.00446 -0.00342 -0.00651 C026 1 0.358798 0.578060 0.756402 11.00000 0.02697 0.07451 = 0.04804 0.00513 0.00843 0.00971 AFIX 13 H026 2 0.388363 0.579924 0.777606 11.00000 -1.20000 AFIX 0 F027 4 0.229175 1.071159 1.145424 11.00000 0.22061 0.17195 = 0.07364 -0.04937 0.03140 -0.13212 C028 1 -0.008353 0.838681 0.727996 11.00000 0.03256 0.03073 = 0.08071 -0.00672 -0.01125 0.00539 AFIX 13 H028 2 -0.041160 0.842456 0.713650 11.00000 -1.20000 AFIX 0 C029 1 0.638335 0.578478 0.874513 11.00000 0.05122 0.03821 = 0.05431 -0.01352 -0.01634 -0.00102 AFIX 43 H029 2 0.671202 0.585231 0.869703 11.00000 -1.20000 AFIX 0 C02A 1 -0.342992 0.675516 1.021110 11.00000 0.05060 0.02750 = 0.03765 -0.00922 -0.00305 0.00379 AFIX 43 H02E 2 -0.345922 0.651400 1.050589 11.00000 -1.20000 AFIX 0 C02B 1 0.079369 0.830459 0.766320 11.00000 0.03586 0.04134 = 0.06626 -0.00706 -0.00055 -0.00595 AFIX 13 H02B 2 0.112360 0.828349 0.780422 11.00000 -1.20000 AFIX 0 C02C 1 0.426334 0.342398 0.750983 11.00000 0.04504 0.04533 = 0.05751 0.00854 0.00842 -0.01943 AFIX 43 H02C 2 0.401052 0.314912 0.746674 11.00000 -1.20000 AFIX 0 C02D 1 0.314215 0.855315 0.970548 11.00000 0.04347 0.02776 = 0.03126 0.00203 0.00231 -0.00721 AFIX 43 H02G 2 0.333535 0.880186 0.950149 11.00000 -1.20000 AFIX 0 C02E 1 0.259005 0.780164 1.031541 11.00000 0.05843 0.03648 = 0.04931 -0.00545 0.01396 -0.01301 C02F 1 -0.295909 0.717903 0.953580 11.00000 0.05711 0.04031 = 0.02645 -0.00347 -0.00111 0.01092 AFIX 43 H02F 2 -0.266695 0.722839 0.936432 11.00000 -1.20000 AFIX 0 C02G 1 0.427953 0.767862 0.777881 11.00000 0.05333 0.03181 = 0.04876 0.00119 0.01117 0.01085 C02H 1 0.607228 0.580335 0.831953 11.00000 0.03843 0.03655 = 0.04235 -0.00937 -0.01130 -0.00185 C02I 1 0.049744 0.882107 0.789243 11.00000 0.04123 0.03596 = 0.07788 -0.01046 0.00674 -0.00877 C02J 1 -0.273951 0.531869 1.023843 11.00000 0.04920 0.04110 = 0.04113 -0.00274 -0.00525 0.00624 AFIX 43 H02J 2 -0.284548 0.539259 1.057445 11.00000 -1.20000 AFIX 0 PART 1 F02K 4 -0.330166 0.387502 1.003479 10.50000 0.15752 0.06902 = 0.09128 -0.00036 0.01545 -0.03353 PART 0 F02L 4 -0.307116 0.689371 1.251377 11.00000 0.09063 0.25768 = 0.03525 0.00881 0.01397 0.03609 C02M 1 0.458223 0.334489 0.791658 11.00000 0.05588 0.03699 = 0.04734 0.01380 0.00228 -0.00835 AFIX 43 H02M 2 0.454301 0.302045 0.814408 11.00000 -1.20000 AFIX 0 C02N 1 0.496926 0.375576 0.798932 11.00000 0.04540 0.03480 = 0.03197 0.00625 -0.00400 0.00265 AFIX 43 H02N 2 0.518622 0.370784 0.826425 11.00000 -1.20000 AFIX 0 C02O 1 0.000556 0.777952 0.754487 11.00000 0.03892 0.03412 = 0.05490 -0.00934 -0.00236 0.00115 C02P 1 0.192683 0.991276 0.833330 11.00000 0.03322 0.05287 = 0.05474 0.00375 -0.01303 0.00310 C02Q 1 0.397553 1.041295 1.061511 11.00000 0.04604 0.04406 = 0.05503 0.00136 -0.01101 -0.00466 PART 1 F02R 4 0.359829 1.185332 0.915206 10.50000 0.08716 0.03707 = 0.08639 0.02266 -0.02965 -0.03715 PART 0 C02S 1 0.380376 0.821406 0.664217 11.00000 0.04286 0.03687 = 0.07088 -0.00666 -0.01495 0.00358 C02T 1 -0.156409 0.656614 0.993184 11.00000 0.05505 0.05463 = 0.04023 -0.00022 -0.00656 -0.01146 AFIX 43 H02T 2 -0.155602 0.614380 0.991524 11.00000 -1.20000 AFIX 0 C02U 1 0.184643 1.003158 1.095190 11.00000 0.06643 0.03234 = 0.04564 0.00404 0.01779 0.00465 C02V 1 0.453776 0.794199 0.822045 11.00000 0.08138 0.03245 = 0.04415 0.00202 0.01039 0.00471 AFIX 23 H02A 2 0.476208 0.824388 0.809039 11.00000 -1.20000 H02D 2 0.430531 0.815281 0.843569 11.00000 -1.20000 AFIX 0 C02W 1 0.330938 0.797296 0.982802 11.00000 0.05016 0.03595 = 0.03618 -0.00457 0.00819 -0.00168 C02X 1 -0.237253 0.565688 0.945989 11.00000 0.04690 0.04012 = 0.03657 -0.00458 -0.00063 0.01188 AFIX 43 H02X 2 -0.223238 0.596192 0.926127 11.00000 -1.20000 AFIX 0 C02Y 1 -0.381480 0.738827 0.957082 11.00000 0.05788 0.03416 = 0.05641 -0.01396 -0.01404 0.02045 AFIX 43 H02Y 2 -0.408810 0.757980 0.943571 11.00000 -1.20000 AFIX 0 C02Z 1 0.049884 0.774077 0.777262 11.00000 0.03996 0.03739 = 0.05503 -0.01261 -0.00595 0.00047 C030 1 0.303692 0.759375 1.013783 11.00000 0.06436 0.02108 = 0.05323 0.00087 0.00544 -0.00391 AFIX 43 H030 2 0.314855 0.720819 1.022637 11.00000 -1.20000 AFIX 0 C031 1 0.625799 0.596077 0.777406 11.00000 0.04461 0.05444 = 0.04599 -0.00204 -0.00610 -0.01356 AFIX 13 H031 2 0.606995 0.571679 0.752604 11.00000 -1.20000 AFIX 0 F032 4 0.153914 1.040961 0.764389 11.00000 0.22313 0.14920 = 0.08217 -0.01467 -0.06944 0.11636 C033 1 0.485501 0.553533 0.900435 11.00000 0.05495 0.05705 = 0.03673 0.00206 -0.00065 -0.00119 AFIX 13 H033 2 0.468631 0.572267 0.870880 11.00000 -1.20000 AFIX 0 C034 1 -0.115296 0.737153 0.753212 11.00000 0.03880 0.04064 = 0.06955 -0.00564 -0.00448 -0.00359 C035 1 0.506574 0.702937 0.841350 11.00000 0.08401 0.04370 = 0.06001 -0.02500 -0.03466 0.01049 AFIX 43 H035 2 0.535767 0.694173 0.857925 11.00000 -1.20000 AFIX 0 C036 1 0.496205 0.629851 0.563063 11.00000 0.05745 0.06812 = 0.04804 0.00088 0.01873 -0.00984 AFIX 137 H03E 2 0.481293 0.595240 0.546804 11.00000 -1.50000 H03F 2 0.530443 0.628828 0.557205 11.00000 -1.50000 H03G 2 0.482906 0.666472 0.548523 11.00000 -1.50000 AFIX 0 C037 1 0.158140 0.961451 0.999370 11.00000 0.04193 0.05492 = 0.05006 -0.00795 0.01358 -0.00888 AFIX 43 H037 2 0.148193 0.946710 0.967154 11.00000 -1.20000 AFIX 0 C038 1 0.508592 0.684617 0.647172 11.00000 0.04442 0.03775 = 0.05874 0.00139 0.00118 -0.00585 AFIX 137 H03H 2 0.493366 0.720436 0.633361 11.00000 -1.50000 H03J 2 0.542649 0.686003 0.640294 11.00000 -1.50000 H03L 2 0.503577 0.682805 0.683990 11.00000 -1.50000 AFIX 0 C039 1 0.206794 0.944773 0.800692 11.00000 0.03835 0.06623 = 0.04024 -0.00356 -0.00630 0.00117 AFIX 43 H039 2 0.200311 0.946773 0.765232 11.00000 -1.20000 AFIX 0 C03A 1 0.065665 0.921930 0.827182 11.00000 0.06385 0.04283 = 0.08112 -0.00644 -0.00327 -0.01345 AFIX 43 H03A 2 0.096806 0.918681 0.840838 11.00000 -1.20000 AFIX 0 B03B 3 0.250034 0.944632 0.969267 11.00000 0.03268 0.03195 = 0.03299 0.00093 0.00086 -0.00560 C03C 1 0.030747 0.842698 0.686557 11.00000 0.04840 0.02321 = 0.07561 -0.00110 -0.00065 0.00269 C03D 1 0.138560 0.675321 0.785949 11.00000 0.04322 0.06448 = 0.07910 0.01916 0.00140 0.01520 C03E 1 0.377520 0.774841 0.960935 11.00000 0.07533 0.03636 = 0.05329 0.00314 0.01714 0.00243 C03F 1 -0.268074 0.674693 1.172651 11.00000 0.06136 0.04987 = 0.03079 -0.00294 -0.00086 -0.01617 C03G 1 -0.280705 0.474280 1.002121 11.00000 0.07138 0.03933 = 0.05750 -0.00033 -0.01519 0.00408 C03H 1 0.245433 0.844611 0.786725 11.00000 0.04915 0.07463 = 0.03962 -0.01305 -0.00885 0.01078 C03I 1 -0.028022 0.931121 0.786109 11.00000 0.04620 0.03836 = 0.09313 -0.00437 0.00956 0.00465 AFIX 43 H03I 2 -0.059045 0.934317 0.772132 11.00000 -1.20000 AFIX 0 C03J 1 -0.430662 0.695787 1.028979 11.00000 0.04672 0.04737 = 0.07715 -0.01672 0.00516 0.00188 C03K 1 -0.116914 0.746128 0.812208 11.00000 0.05025 0.05983 = 0.07040 -0.00479 0.00323 -0.00228 AFIX 13 H03K 2 -0.087461 0.728152 0.827060 11.00000 -1.20000 AFIX 0 C03L 1 -0.071722 0.730031 0.726719 11.00000 0.03965 0.03083 = 0.06251 -0.00790 -0.01211 -0.00098 C03M 1 -0.069480 0.718972 0.672809 11.00000 0.05361 0.03560 = 0.06170 -0.00363 -0.00973 -0.00471 C03N 1 -0.022610 0.702430 0.646222 11.00000 0.06072 0.04351 = 0.05801 -0.00957 -0.00213 0.00062 AFIX 13 H03N 2 0.003219 0.727076 0.661831 11.00000 -1.20000 AFIX 0 C03O 1 -0.197973 0.748334 1.009171 11.00000 0.07980 0.03818 = 0.03834 0.00110 -0.01548 -0.00248 AFIX 43 H03P 2 -0.225915 0.768943 1.018659 11.00000 -1.20000 AFIX 0 C03P 1 0.329916 1.141642 0.903752 11.00000 0.07294 0.04136 = 0.05379 0.00703 -0.00646 -0.02203 C03Q 1 0.110611 0.712425 0.817467 11.00000 0.03481 0.05529 = 0.06313 0.01693 -0.00380 -0.00614 C03R 1 -0.332651 0.783828 0.885519 11.00000 0.08747 0.05627 = 0.06033 0.01643 -0.01065 0.01861 C03S 1 0.077685 0.838353 0.706915 11.00000 0.04267 0.02689 = 0.07377 -0.00381 0.00424 -0.00286 B03T 3 -0.248201 0.648108 1.021080 11.00000 0.04833 0.03238 = 0.02777 0.00007 0.00113 0.00663 PART 1 F03U 4 -0.258360 0.462913 0.844385 11.00000 0.22168 0.13499 = 0.07062 -0.01444 0.02108 0.05119 PART 0 C03V 1 -0.243158 0.508186 0.924160 11.00000 0.07750 0.04629 = 0.04954 -0.01297 -0.02629 0.02015 C03W 1 0.368089 0.783389 0.709284 11.00000 0.05866 0.04003 = 0.07876 0.00460 -0.01346 0.00679 AFIX 23 H03M 2 0.375787 0.741207 0.702071 11.00000 -1.20000 H03O 2 0.333719 0.786249 0.716157 11.00000 -1.20000 AFIX 0 C03X 1 -0.010081 0.634921 0.655746 11.00000 0.08661 0.04039 = 0.07713 -0.00584 0.01557 0.01478 AFIX 137 H03B 2 -0.006764 0.627760 0.692384 11.00000 -1.50000 H03C 2 0.019780 0.625270 0.638856 11.00000 -1.50000 H03D 2 -0.035467 0.609746 0.641921 11.00000 -1.50000 AFIX 0 C03Y 1 0.169020 1.047544 0.812280 11.00000 0.05695 0.06919 = 0.06562 0.00603 -0.01617 0.01201 O03Z 6 0.028297 0.593968 0.846091 11.00000 0.10549 0.08079 = 0.19147 0.07085 -0.09226 -0.03256 C040 1 0.401168 0.808139 0.619181 11.00000 0.08998 0.05436 = 0.05888 -0.01243 -0.00156 0.00155 AFIX 43 H040 2 0.412545 0.770333 0.608659 11.00000 -1.20000 AFIX 0 C041 1 -0.056676 0.605274 0.791981 11.00000 0.06111 0.04150 = 0.07876 0.00725 -0.00892 -0.02047 AFIX 43 H041 2 -0.075496 0.603318 0.761921 11.00000 -1.20000 AFIX 0 PART 1 F042 4 0.286588 1.168225 0.900593 10.50000 0.06797 0.10883 = 0.13837 0.08976 -0.00072 0.01277 PART 0 C043 1 0.136065 0.998081 1.083485 11.00000 0.06201 0.04928 = 0.05837 0.00577 0.03029 0.00098 AFIX 43 H043 2 0.112701 1.008350 1.107740 11.00000 -1.20000 AFIX 0 PART 1 F044 4 -0.048160 0.637619 1.017551 10.50000 0.07626 0.15624 = 0.14944 -0.08315 0.02715 -0.00237 PART 0 C045 1 -0.157209 0.738666 0.723545 11.00000 0.04372 0.06008 = 0.09046 -0.01539 -0.01102 0.00217 AFIX 43 H045 2 -0.186773 0.744274 0.739838 11.00000 -1.20000 AFIX 0 C046 1 -0.157305 0.781430 0.999373 11.00000 0.08911 0.06011 = 0.04538 0.00593 -0.01421 -0.02018 C047 1 -0.011882 0.971855 0.824469 11.00000 0.07352 0.03087 = 0.10280 -0.02066 0.02334 -0.00352 AFIX 43 H047 2 -0.032406 1.002241 0.836352 11.00000 -1.20000 AFIX 0 C049 1 -0.298726 0.715263 1.205484 11.00000 0.05380 0.11084 = 0.03635 -0.02683 0.00625 -0.02176 C04A 1 0.123163 0.977426 1.034986 11.00000 0.03988 0.07131 = 0.06630 -0.00429 0.01185 -0.00570 C04B 1 0.034481 0.966916 0.844649 11.00000 0.08708 0.03908 = 0.09578 -0.01899 -0.00353 -0.01248 AFIX 43 H04B 2 0.044881 0.993973 0.870157 11.00000 -1.20000 AFIX 0 PART 1 F04C 4 0.062282 0.988416 0.973080 10.60000 0.04637 0.24466 = 0.10702 -0.01375 0.02059 -0.02205 PART 0 C04D 1 0.679039 0.580024 0.769449 11.00000 0.04954 0.09291 = 0.06984 -0.00380 -0.00040 -0.01348 AFIX 137 H04A 2 0.698993 0.607651 0.788976 11.00000 -1.50000 H04C 2 0.686676 0.583140 0.733241 11.00000 -1.50000 H04D 2 0.684873 0.539202 0.781134 11.00000 -1.50000 AFIX 0 C04E 1 0.023239 0.850569 0.633964 11.00000 0.06496 0.04601 = 0.07750 0.00124 -0.01142 0.00241 AFIX 43 H04E 2 -0.008031 0.853933 0.620681 11.00000 -1.20000 AFIX 0 C04F 1 0.125910 0.733618 0.866019 11.00000 0.03461 0.07665 = 0.07192 0.00783 -0.00283 -0.01300 PART 1 F04G 4 -0.079536 0.613145 0.937925 10.50000 0.07626 0.15624 = 0.14944 -0.08315 0.02715 -0.00237 PART 0 C04H 1 -0.113042 0.721289 0.645345 11.00000 0.06661 0.05084 = 0.06767 -0.01084 -0.02084 0.00431 AFIX 43 H04H 2 -0.113182 0.715514 0.609561 11.00000 -1.20000 AFIX 0 C04I 1 -0.265010 0.462817 0.952590 11.00000 0.11181 0.03499 = 0.06510 -0.00855 -0.03020 0.00484 AFIX 43 H04R 2 -0.269127 0.424364 0.938183 11.00000 -1.20000 AFIX 0 C04J 1 0.616170 0.662643 0.764442 11.00000 0.07689 0.05438 = 0.06751 0.01492 0.00249 -0.02134 AFIX 137 H04F 2 0.582296 0.671089 0.768053 11.00000 -1.50000 H04G 2 0.625780 0.670666 0.729359 11.00000 -1.50000 H04I 2 0.634371 0.688096 0.787750 11.00000 -1.50000 AFIX 0 PART 1 F04K 4 -0.196558 0.877610 0.980169 10.50000 0.20711 0.03632 = 0.21258 0.00343 -0.11154 0.01769 PART 0 C04L 1 0.200302 1.025502 1.147280 11.00000 0.08297 0.08035 = 0.05157 -0.00467 0.02851 -0.00146 PART 1 F04M 4 0.340453 1.123233 0.858541 10.50000 0.21926 0.05343 = 0.03527 0.00379 0.02782 -0.02794 PART 0 C04O 1 0.094021 0.771945 0.899967 11.00000 0.05745 0.10126 = 0.08540 -0.01634 -0.01716 -0.02439 AFIX 13 H04O 2 0.071602 0.794049 0.877121 11.00000 -1.20000 AFIX 0 C04P 1 -0.156091 0.732081 0.670698 11.00000 0.05149 0.07233 = 0.10054 -0.01563 -0.03177 0.00358 AFIX 43 H04P 2 -0.184691 0.734907 0.651579 11.00000 -1.20000 AFIX 0 C04Q 1 0.467848 0.585176 0.949543 11.00000 0.06547 0.09842 = 0.07988 -0.03328 0.00869 -0.00139 AFIX 137 H04J 2 0.482526 0.566485 0.979456 11.00000 -1.50000 H04K 2 0.433315 0.581543 0.951633 11.00000 -1.50000 H04L 2 0.476604 0.627397 0.948415 11.00000 -1.50000 AFIX 0 C04R 1 0.229160 0.740285 1.064327 11.00000 0.09036 0.04001 = 0.09246 0.01244 0.04272 -0.00015 C04T 1 0.470869 0.486544 0.901750 11.00000 0.09142 0.06495 = 0.09276 -0.01362 0.02180 -0.02268 AFIX 137 H04M 2 0.477045 0.468335 0.868572 11.00000 -1.50000 H04N 2 0.437040 0.483363 0.909418 11.00000 -1.50000 H04Q 2 0.489330 0.465850 0.928085 11.00000 -1.50000 AFIX 0 C04U 1 0.062770 0.853452 0.600852 11.00000 0.07958 0.05397 = 0.07859 -0.00476 -0.00681 0.01165 AFIX 43 H04U 2 0.058126 0.858460 0.565292 11.00000 -1.20000 AFIX 0 C04V 1 -0.113782 0.688928 0.982982 11.00000 0.05757 0.08921 = 0.04966 -0.01550 0.00760 -0.02089 PART 1 F04W 4 -0.150850 0.868218 1.043300 10.50000 0.33335 0.05743 = 0.08031 0.00671 -0.07676 0.02215 PART 0 C04X 1 -0.212883 0.604570 1.107826 11.00000 0.13072 0.07884 = 0.03229 -0.01013 -0.01109 0.06009 AFIX 43 H04X 2 -0.193542 0.580474 1.086788 11.00000 -1.20000 AFIX 0 C04Y 1 0.108819 0.848808 0.621336 11.00000 0.07946 0.05064 = 0.08372 -0.00028 0.02184 0.00774 AFIX 43 H04Y 2 0.135209 0.851139 0.599258 11.00000 -1.20000 AFIX 0 C04Z 1 0.116780 0.840633 0.674808 11.00000 0.05158 0.04237 = 0.09309 0.00515 0.00361 0.00180 AFIX 43 H04Z 2 0.148011 0.836845 0.688114 11.00000 -1.20000 AFIX 0 PART 1 F050 4 0.203073 0.765345 1.096176 10.50000 0.19783 0.03631 = 0.19916 0.02212 0.16434 0.01124 PART 0 C051 1 -0.022685 0.714260 0.587736 11.00000 0.08673 0.06094 = 0.07197 -0.01151 -0.00477 -0.00371 AFIX 137 H05A 2 -0.045557 0.687691 0.571033 11.00000 -1.50000 H05B 2 0.009028 0.706745 0.574248 11.00000 -1.50000 H05C 2 -0.031574 0.755774 0.581183 11.00000 -1.50000 AFIX 0 C052 1 0.383181 0.906199 0.620831 11.00000 0.13290 0.04653 = 0.08219 0.00776 -0.04096 -0.00610 AFIX 43 H052 2 0.380061 0.947049 0.612074 11.00000 -1.20000 AFIX 0 C053 1 0.184392 0.660052 0.804104 11.00000 0.05587 0.10016 = 0.09090 0.02808 0.00863 0.01989 AFIX 43 H053 2 0.204220 0.635422 0.784059 11.00000 -1.20000 AFIX 0 C054 1 -0.159108 0.850205 1.002001 11.00000 0.15012 0.05863 = 0.08537 0.02273 -0.03541 -0.04252 C055 1 0.121839 0.653616 0.733176 11.00000 0.09046 0.06175 = 0.08021 0.00477 -0.00185 0.03578 AFIX 13 H055 2 0.091401 0.674473 0.724948 11.00000 -1.20000 AFIX 0 C056 1 0.480424 0.752176 0.854460 11.00000 0.19191 0.08618 = 0.16279 -0.08663 -0.12317 0.08735 AFIX 43 H056 2 0.479372 0.760372 0.889869 11.00000 -1.20000 AFIX 0 C057 1 0.172752 0.716991 0.881911 11.00000 0.05574 0.11849 = 0.07847 0.02795 -0.01184 -0.02159 AFIX 43 H057 2 0.184878 0.730675 0.913620 11.00000 -1.20000 AFIX 0 C058 1 0.200680 0.680809 0.851087 11.00000 0.03876 0.12295 = 0.11912 0.03710 -0.00571 0.00693 AFIX 43 H058 2 0.231549 0.670060 0.862397 11.00000 -1.20000 AFIX 0 C059 1 0.402546 0.863683 0.590120 11.00000 0.11575 0.08791 = 0.05067 0.00700 -0.01825 -0.03153 AFIX 43 H059 2 0.414452 0.869092 0.556760 11.00000 -1.20000 AFIX 0 C05A 1 -0.115313 0.753061 0.985811 11.00000 0.10579 0.08355 = 0.04374 0.00169 0.00103 -0.05568 AFIX 43 H05Y 2 -0.087866 0.775846 0.978476 11.00000 -1.20000 AFIX 0 C05B 1 0.071269 0.972867 1.019766 11.00000 0.04099 0.13161 = 0.16948 -0.03716 0.06750 -0.01639 PART 1 F05C 4 0.254529 0.698621 1.091692 10.50000 0.14182 0.10341 = 0.08685 0.04850 0.02192 -0.00771 PART 0 C05D 1 -0.222366 0.501513 0.869909 11.00000 0.17141 0.14451 = 0.09965 -0.11341 -0.04487 0.09077 C05E 1 0.322095 0.618861 0.781691 11.00000 0.12070 0.11019 = 0.08040 0.01916 0.05940 0.03385 AFIX 137 H05S 2 0.331982 0.660490 0.778131 11.00000 -1.50000 H05T 2 0.319763 0.608824 0.817871 11.00000 -1.50000 H05U 2 0.291150 0.613267 0.765185 11.00000 -1.50000 AFIX 0 C05F 1 -0.306602 0.427413 1.034833 11.00000 0.23817 0.03376 = 0.07813 0.01389 -0.05600 -0.04172 PART 1 F05G 4 -0.337675 0.449200 1.072795 10.50000 0.15752 0.06902 = 0.09128 -0.00036 0.01545 -0.03353 F05H 4 -0.277162 0.393281 1.061687 10.50000 0.15752 0.06902 = 0.09128 -0.00036 0.01545 -0.03353 PART 0 C05I 1 -0.235641 0.634757 1.193903 11.00000 0.15345 0.06531 = 0.02771 -0.00067 -0.00909 0.01160 AFIX 43 H05Z 2 -0.232408 0.631148 1.229753 11.00000 -1.20000 AFIX 0 C05J 1 -0.117103 0.812667 0.826086 11.00000 0.11054 0.08046 = 0.08430 -0.01615 0.01804 -0.00187 AFIX 137 H05D 2 -0.089077 0.831949 0.811725 11.00000 -1.50000 H05E 2 -0.116577 0.817041 0.863185 11.00000 -1.50000 H05F 2 -0.145775 0.831418 0.812194 11.00000 -1.50000 AFIX 0 PART 1 F05K 4 -0.118665 0.871652 0.973995 10.50000 0.35321 0.11486 = 0.18132 -0.00286 0.05022 -0.15487 PART 0 C05L 1 -0.159952 0.713506 0.835858 11.00000 0.06570 0.10450 = 0.09066 -0.00056 0.01819 -0.01299 AFIX 137 H05G 2 -0.189383 0.729861 0.821577 11.00000 -1.50000 H05H 2 -0.159570 0.719189 0.872828 11.00000 -1.50000 H05I 2 -0.158071 0.670877 0.828096 11.00000 -1.50000 AFIX 0 C05M 1 -0.068478 0.653726 0.973338 11.00000 0.07723 0.17728 = 0.12823 -0.09786 0.06303 -0.07128 PART 1 F05N 4 0.202060 0.704017 1.032753 10.50000 0.14758 0.09051 = 0.11724 0.01295 0.00508 -0.09606 PART 0 C05O 1 0.004892 0.548435 0.855998 11.00000 0.06267 0.07137 = 0.17560 0.01683 0.00092 0.00106 PART 1 F05P 4 0.040292 0.997710 1.054298 10.60000 0.04637 0.24466 = 0.10702 -0.01375 0.02059 -0.02205 PART 0 C05Q 1 -0.208183 0.600390 1.161622 11.00000 0.21608 0.08774 = 0.03759 -0.01737 -0.03895 0.09052 PART 1 F05R 4 0.059587 0.910380 1.026485 10.50000 0.04637 0.24466 = 0.10702 -0.01375 0.02059 -0.02205 PART 0 C05S 1 0.341140 0.513104 0.757654 11.00000 0.15793 0.06493 = 0.09299 0.01945 0.04431 0.00706 AFIX 137 H05V 2 0.308734 0.511249 0.744062 11.00000 -1.50000 H05W 2 0.341548 0.498592 0.792821 11.00000 -1.50000 H05X 2 0.361912 0.488174 0.736876 11.00000 -1.50000 AFIX 0 C05T 1 0.157647 0.669156 0.690735 11.00000 0.19878 0.08452 = 0.08203 0.01101 0.04030 0.01776 AFIX 137 H05J 2 0.163216 0.712244 0.690430 11.00000 -1.50000 H05K 2 0.144733 0.656679 0.657690 11.00000 -1.50000 H05L 2 0.187617 0.648362 0.697271 11.00000 -1.50000 AFIX 0 C05U 1 0.063982 0.732433 0.935496 11.00000 0.11535 0.12295 = 0.17328 -0.04459 0.07884 -0.05638 AFIX 137 H05M 2 0.045911 0.703651 0.915100 11.00000 -1.50000 H05N 2 0.042069 0.757523 0.954729 11.00000 -1.50000 H05O 2 0.084925 0.711082 0.959177 11.00000 -1.50000 AFIX 0 PART 1 F05V 4 -0.042821 0.700165 0.942164 10.50000 0.07626 0.15624 = 0.14944 -0.08315 0.02715 -0.00237 PART 0 O05W 6 0.117649 0.573984 0.924908 10.50000 0.03267 0.11432 = 0.16302 -0.02338 0.00316 -0.00049 C05X 1 0.120623 0.818444 0.932489 11.00000 0.09502 0.12805 = 0.10696 -0.02746 0.00038 -0.05215 AFIX 137 H05P 2 0.138155 0.798220 0.959803 11.00000 -1.50000 H05Q 2 0.097802 0.846250 0.947313 11.00000 -1.50000 H05R 2 0.142834 0.840440 0.911041 11.00000 -1.50000 AFIX 0 C060 1 0.105164 0.526659 0.998409 11.00000 0.15872 0.08600 = 0.19838 0.05066 -0.03851 0.00519 C061 1 0.111599 0.585481 0.733717 11.00000 0.11913 0.09204 = 0.12123 0.00090 -0.00644 0.00973 AFIX 137 H06A 2 0.141505 0.563609 0.737166 11.00000 -1.50000 H06B 2 0.095785 0.574024 0.701855 11.00000 -1.50000 H06C 2 0.091060 0.575917 0.762468 11.00000 -1.50000 AFIX 0 PART 1 O062 6 0.018716 0.495020 0.869333 10.50000 0.11937 0.04013 = 0.09847 0.00842 -0.00801 -0.00893 C063 1 -0.066097 0.570082 0.835177 10.40000 0.16051 0.05209 = 0.09961 0.01984 -0.02388 0.00600 C06A 1 0.078047 0.496375 0.973387 10.50000 0.16754 0.04390 = 0.03800 0.00810 -0.01250 -0.02622 C06B 1 0.067214 0.488761 0.881559 10.50000 0.07270 0.06338 = 0.07402 0.00786 -0.02374 0.00161 AFIX 23 H06D 2 0.085540 0.501020 0.851349 10.50000 -1.20000 H06E 2 0.073485 0.445825 0.887020 10.50000 -1.20000 AFIX 0 C06C 1 0.086768 0.521451 0.926118 10.50000 0.06155 0.04690 = 0.08846 -0.00310 -0.00682 0.00966 C06D 1 0.123788 0.571248 0.988704 10.50000 0.12576 0.18072 = 0.08870 -0.08647 -0.05396 0.08435 PART 0 F4 4 -0.145603 0.572748 1.215371 11.00000 0.13873 0.30928 = 0.14131 0.07347 0.00532 0.13657 PART 2 F5 4 -0.104690 0.576103 1.142676 10.25000 0.13873 0.30928 = 0.14131 0.07347 0.00532 0.13657 F05S 4 0.045502 0.938477 1.051136 10.50000 0.04637 0.24466 = 0.10702 -0.01375 0.02059 -0.02205 F05Q 4 0.049252 1.027517 1.034060 10.40000 0.04637 0.24466 = 0.10702 -0.01375 0.02059 -0.02205 F04D 4 0.057588 0.945346 0.976067 10.40000 0.04637 0.24466 = 0.10702 -0.01375 0.02059 -0.02205 F05O 4 0.232814 0.685279 1.058146 10.50000 0.29123 0.01968 = 0.24066 0.04108 0.20800 0.02136 F05D 4 0.240752 0.749532 1.114585 10.50000 0.16019 0.19586 = 0.10259 0.06231 0.06398 -0.01273 F0 4 0.181619 0.755266 1.063948 10.50000 0.07759 0.08412 = 0.19295 0.04739 0.05220 -0.02684 F02S 4 0.370360 1.137265 0.872835 10.50000 0.08813 0.17936 = 0.14297 0.10395 0.03452 -0.00333 F04N 4 0.296299 1.142089 0.869068 10.50000 0.09501 0.09165 = 0.07150 0.05303 -0.03638 -0.03942 F1 4 0.334502 1.195033 0.923026 10.50000 0.32439 0.03087 = 0.08870 0.00774 -0.06842 -0.00332 F0AA 4 -0.341089 0.399953 1.017856 10.50000 0.15752 0.06902 = 0.09128 -0.00036 0.01545 -0.03353 F05I 4 -0.297596 0.431501 1.082688 10.50000 0.15752 0.06902 = 0.09128 -0.00036 0.01545 -0.03353 F1AA 4 -0.271681 0.372304 1.033317 10.50000 0.15752 0.06902 = 0.09128 -0.00036 0.01545 -0.03353 F04L 4 -0.186118 0.869971 1.043239 10.50000 0.17563 0.04467 = 0.17813 -0.03870 0.05360 -0.00904 F04X 4 -0.118676 0.877154 1.009369 10.50000 0.13149 0.06754 = 0.21741 0.00416 -0.04305 -0.04183 F05L 4 -0.174429 0.865686 0.959288 10.50000 0.25871 0.04326 = 0.09388 0.01630 -0.05661 0.01043 F05W 4 -0.030729 0.663081 0.999384 10.50000 0.07626 0.15624 = 0.14944 -0.08315 0.02715 -0.00237 F04H 4 -0.045207 0.671018 0.928150 10.50000 0.07626 0.15624 = 0.14944 -0.08315 0.02715 -0.00237 F2 4 -0.071143 0.594636 0.960188 10.50000 0.07626 0.15624 = 0.14944 -0.08315 0.02715 -0.00237 F00I 4 -0.190799 0.460356 0.870152 11.00000 0.22168 0.13499 = 0.07062 -0.01444 0.02108 0.05119 PART 0 PART 1 F2AA 4 -0.212851 0.516422 1.227699 10.50000 0.10505 0.10916 = 0.08200 0.05308 0.00154 0.03643 PART 0 PART 2 C17 1 -0.179915 0.551403 1.185416 10.50000 0.24328 0.10967 = 0.02225 -0.00556 -0.03553 0.12875 PART 0 PART 1 C8 1 -0.169481 0.512957 1.186529 10.50000 0.24328 0.10967 = 0.02225 -0.00556 -0.03553 0.12875 PART 0 PART 2 O1 6 0.009142 0.522568 0.911743 10.50000 0.11687 0.04806 = 0.17163 0.04960 -0.00685 0.00920 C1 1 0.034159 0.557806 0.958003 10.50000 0.12884 0.13377 = 0.06760 -0.00761 0.02085 -0.03161 AFIX 23 H1A 2 0.022478 0.599377 0.959068 10.50000 -1.20000 H1B 2 0.026386 0.538382 0.990713 10.50000 -1.20000 AFIX 0 C1AA 1 0.087930 0.557319 0.950131 10.50000 0.07104 0.07771 = 0.16141 -0.03738 -0.03326 0.02875 C3 1 0.160490 0.565948 0.936936 10.50000 0.13109 0.12790 = 0.14520 0.02367 -0.01251 -0.00280 C4 1 0.157012 0.538414 0.981654 10.50000 0.09557 0.22860 = 0.15068 0.04849 -0.03034 -0.01988 PART 0 C43 1 -0.044633 0.518443 0.837784 10.50000 0.17809 0.08681 = 0.07782 0.01202 -0.00463 -0.00745 PART 2 C10 1 -0.041762 0.541715 0.793086 10.60000 0.06822 0.02596 = 0.17412 0.00155 0.00371 -0.00285 AFIX 23 H10A 2 -0.061983 0.518712 0.769201 10.60000 -1.20000 H10B 2 -0.008636 0.538738 0.781224 10.60000 -1.20000 AFIX 0 PART 0 PART 1 F7 4 -0.174997 0.501572 1.157668 10.50000 0.18796 0.06462 = 0.03751 0.01590 0.00216 0.08169 PART 0 PART 2 F34 4 -0.124139 0.572996 1.156364 10.50000 0.13873 0.30928 = 0.14131 0.07347 0.00532 0.13657 HKLF 4 REM 17050502_a.res in P2(1)/c REM R1 = 0.0839 for 16786 Fo > 4sig(Fo) and 0.1423 for all 28441 data REM 2151 parameters refined using 44 restraints END WGHT 0.0949 38.3976 REM Highest difference peak 1.643, deepest hole -0.972, 1-sigma level 0.085 Q1 1 -0.0818 0.5027 0.8329 11.00000 0.05 1.64 Q2 1 -0.1622 0.5072 0.8714 11.00000 0.05 1.53 Q3 1 0.4446 0.6489 0.7862 11.00000 0.05 1.06 Q4 1 -0.2212 0.4494 0.8390 11.00000 0.05 0.99 Q5 1 -0.1532 0.5775 1.1813 11.00000 0.05 0.98 Q6 1 0.5193 0.6502 0.7864 11.00000 0.05 0.92 Q7 1 0.0398 0.6612 0.8029 11.00000 0.05 0.91 Q8 1 0.0533 1.0272 0.9927 11.00000 0.05 0.79 Q9 1 -0.3529 0.4438 1.0286 11.00000 0.05 0.78 Q10 1 -0.1924 0.5352 1.1945 11.00000 0.05 0.73 Q11 1 -0.0420 0.5600 0.8330 11.00000 0.05 0.73 Q12 1 -0.2298 0.4893 0.8715 11.00000 0.05 0.68 Q13 1 -0.0250 0.5135 0.8389 11.00000 0.05 0.68 Q14 1 -0.0429 0.6623 0.7974 11.00000 0.05 0.65 Q15 1 -0.4476 0.7496 1.0313 11.00000 0.05 0.58 Q16 1 -0.3239 0.4389 1.0809 11.00000 0.05 0.56 Q17 1 -0.2760 0.4181 1.0831 11.00000 0.05 0.55 Q18 1 0.0650 0.9573 0.9684 11.00000 0.05 0.52 Q19 1 0.4752 0.7510 0.8706 11.00000 0.05 0.50 Q20 1 0.5004 0.7883 0.8906 11.00000 0.05 0.48 Q21 1 0.0524 0.5313 0.8948 11.00000 0.05 0.47 Q22 1 -0.2834 0.4725 0.8456 11.00000 0.05 0.47 Q23 1 0.0363 0.5943 0.8320 11.00000 0.05 0.43 Q24 1 0.0519 0.9283 0.9929 11.00000 0.05 0.42 Q25 1 -0.4612 0.6643 1.0072 11.00000 0.05 0.42 Q26 1 -0.2664 0.7267 1.2490 11.00000 0.05 0.42 Q27 1 0.3830 0.7222 0.9592 11.00000 0.05 0.42 Q28 1 -0.0629 0.5911 1.0047 11.00000 0.05 0.41 Q29 1 0.3850 0.8001 0.9232 11.00000 0.05 0.41 Q30 1 0.0291 0.9641 1.0588 11.00000 0.05 0.40 Q31 1 -0.0014 0.6879 0.7652 11.00000 0.05 0.40 Q32 1 0.0710 0.8949 1.0502 11.00000 0.05 0.40 Q33 1 -0.4279 0.6739 1.0779 11.00000 0.05 0.40 Q34 1 0.2517 1.0258 1.1601 11.00000 0.05 0.39 Q35 1 -0.2698 0.7761 1.2012 11.00000 0.05 0.39 Q36 1 0.5198 0.6758 0.8690 11.00000 0.05 0.39 Q37 1 -0.0604 0.7020 0.9228 11.00000 0.05 0.38 Q38 1 -0.2675 0.6984 1.2683 11.00000 0.05 0.38 Q39 1 -0.1427 0.5204 1.1509 11.00000 0.05 0.38 Q40 1 -0.1496 0.5004 1.1800 11.00000 0.05 0.37 Q41 1 0.5113 0.7584 0.8317 11.00000 0.05 0.37 Q42 1 0.0592 0.5375 1.0037 11.00000 0.05 0.36 Q43 1 0.5568 0.6495 0.6442 11.00000 0.05 0.36 Q44 1 -0.2553 0.3838 1.0378 11.00000 0.05 0.35 Q45 1 -0.3398 0.3848 1.0125 11.00000 0.05 0.35 Q46 1 -0.0211 0.6696 0.9636 11.00000 0.05 0.35 Q47 1 0.0918 0.5964 0.9167 11.00000 0.05 0.35 Q48 1 0.1987 1.0710 1.1605 11.00000 0.05 0.34 Q49 1 0.0104 0.6041 0.8706 11.00000 0.05 0.34 Q50 1 0.3330 0.4919 0.7235 11.00000 0.05 0.33 Q51 1 -0.0689 0.6189 1.0350 11.00000 0.05 0.33 Q52 1 0.0720 1.0420 0.9519 11.00000 0.05 0.32 Q53 1 -0.1285 0.6008 1.2279 11.00000 0.05 0.32 Q54 1 0.3707 0.6045 0.8066 11.00000 0.05 0.32 Q55 1 -0.3292 0.7641 0.8517 11.00000 0.05 0.32 Q56 1 -0.2889 0.8134 0.8783 11.00000 0.05 0.32 Q57 1 0.4199 0.8150 0.7987 11.00000 0.05 0.32 Q58 1 0.0588 1.0266 1.0611 11.00000 0.05 0.31 Q59 1 0.4877 0.6847 0.8209 11.00000 0.05 0.31 Q60 1 -0.2315 0.5211 0.8895 11.00000 0.05 0.31 REM The information below was added by Olex2. REM REM R1 = 0.0839 for 16786 Fo > 4sig(Fo) and 0.1423 for all 57954 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.64, deepest hole -0.97 REM Mean Shift 0.087, Max Shift -11.250. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1423 REM R1_gt = 0.0839 REM wR_ref = 0.2461 REM GOOF = 1.010 REM Shift_max = -11.250 REM Shift_mean = 0.087 REM Reflections_all = 57954 REM Reflections_gt = 16786 REM Parameters = n/a REM Hole = -0.97 REM Peak = 1.64 REM Flack = n/a ; _cod_data_source_file c9py00126c2.cif _cod_data_source_block 1 _cod_depositor_comments ; 2019-08-02 Z value and formula fixed to values more according to usual chemical conventions. miguel Adding full bibliography for 1550751--1550752.cif. ; _cod_original_cell_volume 15652.3(17) _cod_original_formula_moiety 'C49 H53 N2 O3 Pd, C48.5 H48.2 N2 O2.5 Pd, C32 H12 B F24, C32 H12 B F23.5, 0.25(F)' _cod_original_formula_sum 'C162 H127 B2 F47.75 N4 O5.50 Pd2' _cod_original_formula_units_Z 4 _cod_original_formula_weight 3359.34 _cod_database_code 1550752 _chemical_oxdiff_formula 'C H Cl Pd' _chemical_oxdiff_usercomment C1b-VFM _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. ; _reflns_odcompleteness_completeness 90.65 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 27.04 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C063-C05O 3 with sigma of 0.02 O062-C43 3 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C06C) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C06A) \\sim Ueq, Uanis(C060) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C06D) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2 Uanis(F0AA) = Uanis(F05G) = Uanis(F05I) = Uanis(F05H) = Uanis(F1AA) = Uanis(F02K) Uanis(F03U) = Uanis(F00I) = Uanis(F00H) Uanis(F04H) = Uanis(F05V) = Uanis(F05W) = Uanis(F044) = Uanis(F2) = Uanis(F04G) Uanis(F05Q) = Uanis(F05P) = Uanis(F05S) = Uanis(F05R) = Uanis(F04D) = Uanis(F04C) Uanis(F5) = Uanis(F34) = Uanis(F4) Uanis(C17) = Uanis(C8) 4. Others Fixed Sof: F02K(0.5) F02R(0.5) F042(0.5) F044(0.5) F04C(0.6) F04G(0.5) F04K(0.5) F04M(0.5) F04W(0.5) F050(0.5) F05C(0.5) F05G(0.5) F05H(0.5) F05K(0.5) F05N(0.5) F05P(0.6) F05R(0.5) F05V(0.5) O05W(0.5) O062(0.5) C063(0.4) C06A(0.5) C06B(0.5) H06D(0.5) H06E(0.5) C06C(0.5) C06D(0.5) F5(0.25) F05S(0.5) F05Q(0.4) F04D(0.4) F05O(0.5) F05D(0.5) F0(0.5) F02S(0.5) F04N(0.5) F1(0.5) F0AA(0.5) F05I(0.5) F1AA(0.5) F04L(0.5) F04X(0.5) F05L(0.5) F05W(0.5) F04H(0.5) F2(0.5) F2AA(0.5) C17(0.5) C8(0.5) O1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C1AA(0.5) C3(0.5) C4(0.5) C43(0.5) C10(0.6) H10A(0.6) H10B(0.6) F7(0.5) F34(0.5) 5.a Ternary CH refined with riding coordinates: C013(H013), C016(H016), C01S(H01S), C026(H026), C028(H028), C02B(H02B), C031(H031), C033(H033), C03K(H03K), C03N(H03N), C04O(H04O), C055(H055) 5.b Secondary CH2 refined with riding coordinates: C02V(H02A,H02D), C03W(H03M,H03O), C06B(H06D,H06E), C1(H1A,H1B), C10(H10A,H10B) 5.c Aromatic/amide H refined with riding coordinates: C00O(H00O), C00P(H00P), C00W(H00W), C00Z(H00Z), C011(H011), C012(H012), C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G), C01I(H01I), C01L(H01L), C01M(H01M), C01N(H01N), C01T(H01T), C020(H020), C022(H022), C023(H023), C029(H029), C02A(H02E), C02C(H02C), C02D(H02G), C02F(H02F), C02J(H02J), C02M(H02M), C02N(H02N), C02T(H02T), C02X(H02X), C02Y(H02Y), C030(H030), C035(H035), C037(H037), C039(H039), C03A(H03A), C03I(H03I), C03O(H03P), C040(H040), C041(H041), C043(H043), C045(H045), C047(H047), C04B(H04B), C04E(H04E), C04H(H04H), C04I(H04R), C04P(H04P), C04U(H04U), C04X(H04X), C04Y(H04Y), C04Z(H04Z), C052(H052), C053(H053), C056(H056), C057(H057), C058(H058), C059(H059), C05A(H05Y), C05I(H05Z) 5.d Idealised Me refined as rotating group: C036(H03E,H03F,H03G), C038(H03H,H03J,H03L), C03X(H03B,H03C,H03D), C04D(H04A, H04C,H04D), C04J(H04F,H04G,H04I), C04Q(H04J,H04K,H04L), C04T(H04M,H04N,H04Q), C051(H05A,H05B,H05C), C05E(H05S,H05T,H05U), C05J(H05D,H05E,H05F), C05L(H05G, H05H,H05I), C05S(H05V,H05W,H05X), C05T(H05J,H05K,H05L), C05U(H05M,H05N,H05O), C05X(H05P,H05Q,H05R), C061(H06A,H06B,H06C) ; _shelx_shelxl_version_number 2014/7 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.248 _oxdiff_exptl_absorpt_empirical_full_min 0.862 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pd01 Pd 0.48026(2) 0.64887(2) 0.78455(2) 0.03706(14) Uani 1 1 d . . . . . Pd02 Pd 0.00069(2) 0.66105(2) 0.79880(2) 0.05302(17) Uani 1 1 d . . . . . O003 O 0.43301(15) 0.71623(19) 0.76221(17) 0.0468(11) Uani 1 1 d . . . . . F004 F 0.41929(16) 1.09476(18) 1.07108(17) 0.0690(13) Uani 1 1 d . . . . . F005 F 0.37810(16) 1.0242(2) 1.10668(16) 0.0709(13) Uani 1 1 d . . . . . F006 F 0.40936(15) 0.8175(2) 0.9522(2) 0.0763(13) Uani 1 1 d . . . . . F007 F -0.34108(15) 0.7287(2) 1.18526(16) 0.0721(13) Uani 1 1 d . . . . . N008 N 0.45703(14) 0.5879(2) 0.72412(16) 0.0276(10) Uani 1 1 d . . . . . F009 F 0.27586(17) 0.8060(2) 0.80727(17) 0.0785(14) Uani 1 1 d . . . . . F00A F 0.43281(16) 1.0017(2) 1.0531(2) 0.0816(15) Uani 1 1 d . . . . . N00B N 0.52366(16) 0.5755(2) 0.79888(16) 0.0305(10) Uani 1 1 d . . . . . F00C F -0.44102(18) 0.6382(2) 1.0405(2) 0.0843(14) Uani 1 1 d . . . . . O00D O 0.39629(19) 0.8048(2) 0.75553(19) 0.0582(13) Uani 1 1 d . . . . . C00E C 0.51794(18) 0.5313(2) 0.7668(2) 0.0269(11) Uani 1 1 d . . . . . C00F C 0.48170(17) 0.5390(2) 0.72448(19) 0.0247(11) Uani 1 1 d . . . . . F00G F -0.3730(2) 0.7902(2) 0.85910(19) 0.0945(17) Uani 1 1 d . . . . . F00H F -0.2201(4) 0.5440(4) 0.8406(2) 0.1423(17) Uani 1 1 d . . . A 1 O00I O 0.3686(2) 0.8813(2) 0.6670(2) 0.0702(15) Uani 1 1 d . . . . . F00J F 0.20779(18) 0.8110(3) 0.7712(2) 0.1013(19) Uani 1 1 d . . . . . F00K F 0.13111(19) 1.0638(3) 0.8386(2) 0.0964(17) Uani 1 1 d . . . . . N00L N 0.06105(19) 0.7245(2) 0.8007(2) 0.0496(14) Uani 1 1 d . . . . . C00M C 0.56538(19) 0.4677(2) 0.7103(2) 0.0285(12) Uani 1 1 d . . . . . C00N C 0.2699(2) 0.8779(3) 0.9874(2) 0.0342(13) Uani 1 1 d . . . . . C00O C 0.2964(2) 1.0448(3) 0.9374(2) 0.0321(12) Uani 1 1 d . . . . . H00O H 0.2748 1.0462 0.9095 0.039 Uiso 1 1 calc R . . . . C00P C 0.3964(2) 0.6358(3) 0.6017(2) 0.0410(14) Uani 1 1 d . . . . . H00P H 0.4038 0.6492 0.5684 0.049 Uiso 1 1 calc R . . . . N00Q N -0.02644(18) 0.7306(2) 0.7554(2) 0.0432(13) Uani 1 1 d . . . . . F00R F -0.3182(2) 0.8394(3) 0.8975(2) 0.108(2) Uani 1 1 d . . . . . C00S C 0.53219(19) 0.4757(2) 0.6700(2) 0.0280(12) Uani 1 1 d . . . . . C00T C 0.29394(19) 0.9959(3) 0.9715(2) 0.0307(12) Uani 1 1 d . . . . . F00U F 0.1641(2) 1.0429(3) 1.17685(18) 0.1039(19) Uani 1 1 d . . . . . C00V C 0.42034(19) 0.6009(2) 0.6855(2) 0.0300(12) Uani 1 1 d . . . . . C00W C 0.24193(19) 0.8940(3) 0.8748(2) 0.0355(13) Uani 1 1 d . . . . . H00W H 0.2582 0.8603 0.8880 0.043 Uiso 1 1 calc R . . . . F00X F -0.4316(2) 0.7239(3) 1.0741(2) 0.122(3) Uani 1 1 d . . . . . F00Y F 0.2652(2) 0.8647(3) 0.74325(18) 0.111(2) Uani 1 1 d . . . . . C00Z C 0.32873(19) 0.9969(3) 1.0117(2) 0.0341(13) Uani 1 1 d . . . . . H00Z H 0.3295 0.9647 1.0351 0.041 Uiso 1 1 calc R . . . . C010 C 0.22991(19) 0.9409(3) 0.9091(2) 0.0330(13) Uani 1 1 d . . . . . C011 C 0.3486(2) 0.6315(3) 0.6163(3) 0.0463(16) Uani 1 1 d . . . . . H011 H 0.3243 0.6413 0.5925 0.056 Uiso 1 1 calc R . . . . C012 C 0.3626(2) 1.0917(3) 0.9834(2) 0.0371(14) Uani 1 1 d . . . . . H012 H 0.3848 1.1232 0.9873 0.045 Uiso 1 1 calc R . . . . C013 C 0.54290(19) 0.4696(2) 0.7644(2) 0.0302(12) Uiso 1 1 d . . . . . H013 H 0.5665 0.4632 0.7925 0.036 Uiso 1 1 calc R . . . . C014 C 0.4337(2) 0.6203(2) 0.6359(2) 0.0333(13) Uani 1 1 d . . . . . F015 F -0.3007(2) 0.7619(3) 0.85286(18) 0.122(3) Uani 1 1 d . . . . . C016 C 0.48040(18) 0.4840(2) 0.6876(2) 0.0285(12) Uani 1 1 d . . . . . H016 H 0.4573 0.4886 0.6588 0.034 Uiso 1 1 calc R . . . . C017 C 0.3620(2) 1.0437(3) 1.0180(2) 0.0351(13) Uani 1 1 d . . . . . C018 C 0.5018(2) 0.4232(2) 0.7642(2) 0.0302(12) Uani 1 1 d . . . . . C019 C 0.46896(19) 0.4305(2) 0.7235(2) 0.0302(12) Uani 1 1 d . . . . . C01A C 0.2076(2) 0.9664(3) 1.0095(2) 0.0362(13) Uani 1 1 d . . . . . C01B C 0.5388(2) 0.5607(3) 0.8915(2) 0.0406(14) Uani 1 1 d . . . . . C01C C 0.5474(2) 0.4747(2) 0.6185(2) 0.0323(12) Uani 1 1 d . . . . . H01C H 0.5255 0.4800 0.5913 0.039 Uiso 1 1 calc R . . . . C01D C 0.3366(2) 0.6131(3) 0.6653(3) 0.0441(15) Uani 1 1 d . . . . . H01D H 0.3041 0.6110 0.6745 0.053 Uiso 1 1 calc R . . . . C01E C 0.2432(2) 0.8380(3) 1.0182(2) 0.0353(13) Uani 1 1 d . . . . . H01E H 0.2133 0.8509 1.0304 0.042 Uiso 1 1 calc R . . . . C01F C -0.3842(2) 0.7029(3) 1.0009(2) 0.0411(15) Uani 1 1 d . . . . . C01G C 0.6142(2) 0.4577(3) 0.7000(2) 0.0360(13) Uani 1 1 d . . . . . H01G H 0.6363 0.4519 0.7269 0.043 Uiso 1 1 calc R . . . . F01H F 0.1978(2) 1.0939(3) 0.8129(3) 0.131(3) Uani 1 1 d . . . . . C01I C -0.2720(2) 0.6794(3) 1.1189(2) 0.0382(14) Uani 1 1 d . . . . . H01I H -0.2933 0.7080 1.1051 0.046 Uiso 1 1 calc R . . . . F01J F 0.2232(2) 0.9823(3) 1.1747(2) 0.112(2) Uani 1 1 d . . . . . F01K F 0.4002(2) 0.7361(3) 0.9917(3) 0.128(3) Uani 1 1 d . . . . . C01L C 0.2034(2) 0.9888(3) 0.8868(2) 0.0385(14) Uani 1 1 d . . . . . H01L H 0.1924 1.0200 0.9081 0.046 Uiso 1 1 calc R . . . . C01M C 0.6287(2) 0.4566(3) 0.6489(2) 0.0408(14) Uani 1 1 d . . . . . H01M H 0.6611 0.4498 0.6415 0.049 Uiso 1 1 calc R . . . . C01N C 0.2192(2) 0.9880(3) 1.0590(2) 0.0400(14) Uani 1 1 d . . . . . H01N H 0.2517 0.9923 1.0681 0.048 Uiso 1 1 calc R . . . . C01O C -0.1996(2) 0.6847(3) 1.0056(2) 0.0392(14) Uani 1 1 d . . . . . F01P F -0.27712(17) 0.7683(3) 1.2147(3) 0.117(2) Uani 1 1 d . . . . . C01Q C -0.2975(2) 0.6824(3) 0.9993(2) 0.0371(14) Uani 1 1 d . . . . . C01R C 0.5581(2) 0.5711(2) 0.8411(2) 0.0344(13) Uani 1 1 d . . . . . C01S C 0.4866(2) 0.6283(3) 0.6215(2) 0.0375(13) Uani 1 1 d . . . . . H01S H 0.5040 0.5930 0.6355 0.045 Uiso 1 1 calc R . . . . C01T C 0.5729(3) 0.5585(3) 0.9322(2) 0.0490(17) Uani 1 1 d . . . . . H01T H 0.5624 0.5512 0.9659 0.059 Uiso 1 1 calc R . . . . F01U F 0.3712(2) 0.7456(4) 0.9175(3) 0.135(3) Uani 1 1 d . . . . . C01V C -0.2460(2) 0.6441(3) 1.0851(2) 0.0399(14) Uani 1 1 d . . . . . C01W C 0.3299(2) 1.0919(3) 0.9431(2) 0.0349(13) Uani 1 1 d . . . . . C01X C 0.3722(2) 0.5974(3) 0.7017(2) 0.0388(14) Uani 1 1 d . . . . . C01Y C -0.2514(2) 0.5791(3) 0.9959(2) 0.0366(13) Uani 1 1 d . . . . . F01Z F -0.46899(18) 0.7150(3) 1.0023(3) 0.126(2) Uani 1 1 d . . . . . C020 C 0.5965(2) 0.4654(3) 0.6088(2) 0.0384(14) Uani 1 1 d . . . . . H020 H 0.6074 0.4652 0.5748 0.046 Uiso 1 1 calc R . . . . C021 C -0.3371(3) 0.7454(3) 0.9340(2) 0.0469(16) Uani 1 1 d . . . . . C022 C 0.4307(2) 0.3901(3) 0.7162(2) 0.0387(14) Uani 1 1 d . . . . . H022 H 0.4089 0.3950 0.6889 0.046 Uiso 1 1 calc R . . . . C023 C 0.6216(3) 0.5669(3) 0.9236(3) 0.0480(17) Uani 1 1 d . . . . . H023 H 0.6433 0.5647 0.9513 0.058 Uiso 1 1 calc R . . . . C024 C 0.0030(2) 0.8864(3) 0.7696(3) 0.0481(16) Uani 1 1 d . . . . . C025 C 0.2308(2) 0.8952(3) 0.8217(2) 0.0412(15) Uani 1 1 d . . . . . C026 C 0.3588(2) 0.5781(3) 0.7564(3) 0.0498(17) Uani 1 1 d . . . . . H026 H 0.3884 0.5799 0.7776 0.060 Uiso 1 1 calc R . . . . F027 F 0.2292(3) 1.0712(4) 1.1454(2) 0.155(4) Uani 1 1 d . . . . . C028 C -0.0084(2) 0.8387(3) 0.7280(3) 0.0481(17) Uani 1 1 d . . . . . H028 H -0.0412 0.8425 0.7137 0.058 Uiso 1 1 calc R . . . . C029 C 0.6383(3) 0.5785(3) 0.8745(3) 0.0480(17) Uani 1 1 d . . . . . H029 H 0.6712 0.5852 0.8697 0.058 Uiso 1 1 calc R . . . . C02A C -0.3430(2) 0.6755(3) 1.0211(2) 0.0386(14) Uani 1 1 d . . . . . H02E H -0.3459 0.6514 1.0506 0.046 Uiso 1 1 calc R . . . . C02B C 0.0794(2) 0.8305(3) 0.7663(3) 0.0478(16) Uani 1 1 d . . . . . H02B H 0.1124 0.8283 0.7804 0.057 Uiso 1 1 calc R . . . . C02C C 0.4263(2) 0.3424(3) 0.7510(3) 0.0492(17) Uani 1 1 d . . . . . H02C H 0.4011 0.3149 0.7467 0.059 Uiso 1 1 calc R . . . . C02D C 0.3142(2) 0.8553(3) 0.9705(2) 0.0342(13) Uani 1 1 d . . . . . H02G H 0.3335 0.8802 0.9501 0.041 Uiso 1 1 calc R . . . . C02E C 0.2590(3) 0.7802(3) 1.0315(3) 0.0480(16) Uani 1 1 d . . . . . C02F C -0.2959(2) 0.7179(3) 0.9536(2) 0.0413(15) Uani 1 1 d . . . . . H02F H -0.2667 0.7228 0.9364 0.050 Uiso 1 1 calc R . . . . C02G C 0.4280(2) 0.7679(3) 0.7779(2) 0.0446(15) Uani 1 1 d . . . . . C02H C 0.6072(2) 0.5803(3) 0.8320(2) 0.0392(14) Uani 1 1 d . . . . . C02I C 0.0497(2) 0.8821(3) 0.7892(3) 0.0517(17) Uani 1 1 d . . . . . C02J C -0.2740(2) 0.5319(3) 1.0238(2) 0.0438(15) Uani 1 1 d . . . . . H02J H -0.2845 0.5393 1.0574 0.053 Uiso 1 1 calc R . . . . F02K F -0.3302(8) 0.3875(8) 1.0035(6) 0.106(2) Uani 0.5 1 d . . P B 1 F02L F -0.3071(2) 0.6894(4) 1.25138(17) 0.128(3) Uani 1 1 d . . . . . C02M C 0.4582(2) 0.3345(3) 0.7917(3) 0.0467(16) Uani 1 1 d . . . . . H02M H 0.4543 0.3020 0.8144 0.056 Uiso 1 1 calc R . . . . C02N C 0.4969(2) 0.3756(3) 0.7989(2) 0.0374(14) Uani 1 1 d . . . . . H02N H 0.5186 0.3708 0.8264 0.045 Uiso 1 1 calc R . . . . C02O C 0.0006(2) 0.7780(3) 0.7545(3) 0.0427(15) Uani 1 1 d . . . . . C02P C 0.1927(2) 0.9913(3) 0.8333(3) 0.0470(16) Uani 1 1 d . . . . . C02Q C 0.3976(2) 1.0413(3) 1.0615(3) 0.0484(16) Uani 1 1 d . . . . . F02R F 0.3598(6) 1.1853(8) 0.9152(9) 0.070(6) Uani 0.5 1 d . . P C 1 C02S C 0.3804(2) 0.8214(3) 0.6642(3) 0.0503(17) Uani 1 1 d . . . . . C02T C -0.1564(3) 0.6566(3) 0.9932(2) 0.0500(17) Uani 1 1 d . . . . . H02T H -0.1556 0.6144 0.9915 0.060 Uiso 1 1 calc R . . . . C02U C 0.1846(3) 1.0032(3) 1.0952(2) 0.0480(16) Uani 1 1 d . . . . . C02V C 0.4538(3) 0.7942(3) 0.8220(2) 0.0526(18) Uani 1 1 d . . . . . H02A H 0.4762 0.8244 0.8090 0.063 Uiso 1 1 calc R . . . . H02D H 0.4305 0.8153 0.8436 0.063 Uiso 1 1 calc R . . . . C02W C 0.3309(2) 0.7973(3) 0.9828(2) 0.0407(14) Uani 1 1 d . . . . . C02X C -0.2373(2) 0.5657(3) 0.9460(2) 0.0412(15) Uani 1 1 d . . . . . H02X H -0.2232 0.5962 0.9261 0.049 Uiso 1 1 calc R . . . . C02Y C -0.3815(3) 0.7388(3) 0.9571(3) 0.0496(17) Uani 1 1 d . . . . . H02Y H -0.4088 0.7580 0.9436 0.059 Uiso 1 1 calc R . . . . C02Z C 0.0499(2) 0.7741(3) 0.7773(3) 0.0442(15) Uani 1 1 d . . . . . C030 C 0.3037(2) 0.7594(3) 1.0138(2) 0.0462(16) Uani 1 1 d . . . . . H030 H 0.3149 0.7208 1.0226 0.055 Uiso 1 1 calc R . . . . C031 C 0.6258(2) 0.5961(3) 0.7774(3) 0.0484(16) Uani 1 1 d . . . . . H031 H 0.6070 0.5717 0.7526 0.058 Uiso 1 1 calc R . . . . F032 F 0.1539(3) 1.0410(3) 0.7644(2) 0.152(3) Uani 1 1 d . . . . . C033 C 0.4855(2) 0.5535(3) 0.9004(2) 0.0496(17) Uani 1 1 d . . . . . H033 H 0.4686 0.5723 0.8709 0.059 Uiso 1 1 calc R . . . . C034 C -0.1153(2) 0.7372(3) 0.7532(3) 0.0497(17) Uani 1 1 d . . . . . C035 C 0.5066(3) 0.7029(3) 0.8413(3) 0.063(2) Uani 1 1 d . . . . . H035 H 0.5358 0.6942 0.8579 0.075 Uiso 1 1 calc R . . . . C036 C 0.4962(3) 0.6299(4) 0.5631(3) 0.0578(19) Uani 1 1 d . . . . . H03E H 0.4813 0.5952 0.5468 0.087 Uiso 1 1 calc GR . . . . H03F H 0.5304 0.6288 0.5572 0.087 Uiso 1 1 calc GR . . . . H03G H 0.4829 0.6665 0.5485 0.087 Uiso 1 1 calc GR . . . . C037 C 0.1581(2) 0.9615(3) 0.9994(3) 0.0489(16) Uani 1 1 d . . . . . H037 H 0.1482 0.9467 0.9672 0.059 Uiso 1 1 calc R . . . . C038 C 0.5086(2) 0.6846(3) 0.6472(3) 0.0470(16) Uani 1 1 d . . . . . H03H H 0.4934 0.7204 0.6334 0.070 Uiso 1 1 calc GR . . . . H03J H 0.5426 0.6860 0.6403 0.070 Uiso 1 1 calc GR . . . . H03L H 0.5036 0.6828 0.6840 0.070 Uiso 1 1 calc GR . . . . C039 C 0.2068(2) 0.9448(3) 0.8007(3) 0.0483(16) Uani 1 1 d . . . . . H039 H 0.2003 0.9468 0.7652 0.058 Uiso 1 1 calc R . . . . C03A C 0.0657(3) 0.9219(3) 0.8272(3) 0.063(2) Uani 1 1 d . . . . . H03A H 0.0968 0.9187 0.8408 0.075 Uiso 1 1 calc R . . . . B03B B 0.2500(2) 0.9446(3) 0.9693(2) 0.0325(14) Uani 1 1 d . . . . . C03C C 0.0307(2) 0.8427(3) 0.6866(3) 0.0491(17) Uani 1 1 d . . . . . C03D C 0.1386(3) 0.6753(4) 0.7859(3) 0.062(2) Uani 1 1 d . . . . . C03E C 0.3775(3) 0.7748(3) 0.9609(3) 0.0549(18) Uani 1 1 d . . . . . C03F C -0.2681(3) 0.6747(3) 1.1727(2) 0.0473(16) Uani 1 1 d . . . . . C03G C -0.2807(3) 0.4743(3) 1.0021(3) 0.0562(19) Uani 1 1 d . . . . . C03H C 0.2454(3) 0.8446(4) 0.7867(3) 0.0545(19) Uani 1 1 d . . . . . C03I C -0.0280(3) 0.9311(3) 0.7861(3) 0.059(2) Uani 1 1 d . . . . . H03I H -0.0590 0.9343 0.7721 0.071 Uiso 1 1 calc R . . . . C03J C -0.4307(3) 0.6958(3) 1.0290(3) 0.0571(19) Uani 1 1 d . . . . . C03K C -0.1169(3) 0.7461(4) 0.8122(3) 0.0601(19) Uani 1 1 d . . . . . H03K H -0.0875 0.7282 0.8271 0.072 Uiso 1 1 calc R . . . . C03L C -0.0717(2) 0.7300(3) 0.7267(3) 0.0444(16) Uani 1 1 d . . . . . C03M C -0.0695(3) 0.7190(3) 0.6728(3) 0.0504(17) Uani 1 1 d . . . . . C03N C -0.0226(3) 0.7024(3) 0.6462(3) 0.0541(18) Uani 1 1 d . . . . . H03N H 0.0032 0.7271 0.6618 0.065 Uiso 1 1 calc R . . . . C03O C -0.1980(3) 0.7483(3) 1.0092(2) 0.0522(18) Uani 1 1 d . . . . . H03P H -0.2259 0.7689 1.0187 0.063 Uiso 1 1 calc R . . . . C03P C 0.3299(3) 1.1416(3) 0.9038(3) 0.0561(19) Uani 1 1 d . . . . . C03Q C 0.1106(2) 0.7124(3) 0.8175(3) 0.0511(17) Uani 1 1 d . . . . . C03R C -0.3327(3) 0.7838(4) 0.8855(3) 0.068(2) Uani 1 1 d . . . . . C03S C 0.0777(2) 0.8384(3) 0.7069(3) 0.0478(16) Uani 1 1 d . . . . . B03T B -0.2482(3) 0.6481(3) 1.0211(2) 0.0362(15) Uani 1 1 d . . . . . F03U F -0.2584(3) 0.4629(3) 0.8444(2) 0.1423(17) Uani 1 1 d . . . D 1 C03V C -0.2432(3) 0.5082(3) 0.9242(3) 0.058(2) Uani 1 1 d . . . . . C03W C 0.3681(3) 0.7834(3) 0.7093(3) 0.0592(19) Uani 1 1 d . . . . . H03M H 0.3758 0.7412 0.7021 0.071 Uiso 1 1 calc R . . . . H03O H 0.3337 0.7862 0.7162 0.071 Uiso 1 1 calc R . . . . C03X C -0.0101(3) 0.6349(3) 0.6557(3) 0.068(2) Uani 1 1 d . . . . . H03B H -0.0068 0.6278 0.6924 0.102 Uiso 1 1 calc GR . . . . H03C H 0.0198 0.6253 0.6389 0.102 Uiso 1 1 calc GR . . . . H03D H -0.0355 0.6097 0.6419 0.102 Uiso 1 1 calc GR . . . . C03Y C 0.1690(3) 1.0475(4) 0.8123(3) 0.064(2) Uani 1 1 d . . . . . O03Z O 0.0283(3) 0.5940(3) 0.8461(3) 0.126(3) Uani 1 1 d . . . . . C040 C 0.4012(3) 0.8081(4) 0.6192(3) 0.068(2) Uani 1 1 d . . . . . H040 H 0.4125 0.7703 0.6087 0.081 Uiso 1 1 calc R . . . . C041 C -0.0567(3) 0.6053(3) 0.7920(3) 0.061(2) Uani 1 1 d . . . . . H041 H -0.0755 0.6033 0.7619 0.073 Uiso 1 1 calc R . . E . F042 F 0.2866(5) 1.1682(9) 0.9006(9) 0.105(6) Uani 0.5 1 d . . P C 1 C043 C 0.1361(3) 0.9981(3) 1.0835(3) 0.0564(19) Uani 1 1 d . . . . . H043 H 0.1127 1.0084 1.1077 0.068 Uiso 1 1 calc R . . . . F044 F -0.0482(5) 0.6376(8) 1.0176(7) 0.127(3) Uani 0.5 1 d . . P F 1 C045 C -0.1572(3) 0.7387(4) 0.7235(4) 0.065(2) Uani 1 1 d . . . . . H045 H -0.1868 0.7443 0.7398 0.078 Uiso 1 1 calc R . . . . C046 C -0.1573(4) 0.7814(4) 0.9994(3) 0.065(2) Uani 1 1 d . . . . . C047 C -0.0119(3) 0.9719(3) 0.8245(3) 0.069(2) Uani 1 1 d . . . . . H047 H -0.0324 1.0022 0.8364 0.083 Uiso 1 1 calc R . . . . C049 C -0.2987(3) 0.7153(4) 1.2055(3) 0.067(2) Uani 1 1 d . . . . . C04A C 0.1232(2) 0.9774(4) 1.0350(3) 0.0591(19) Uani 1 1 d . . . . . C04B C 0.0345(3) 0.9669(3) 0.8446(4) 0.074(2) Uani 1 1 d . . . . . H04B H 0.0449 0.9940 0.8702 0.089 Uiso 1 1 calc R . . . . F04C F 0.0623(4) 0.9884(8) 0.9731(6) 0.133(3) Uani 0.6 1 d . . P G 1 C04D C 0.6790(3) 0.5800(4) 0.7694(3) 0.071(2) Uani 1 1 d . . . . . H04A H 0.6990 0.6077 0.7890 0.106 Uiso 1 1 calc GR . . . . H04C H 0.6867 0.5831 0.7332 0.106 Uiso 1 1 calc GR . . . . H04D H 0.6849 0.5392 0.7811 0.106 Uiso 1 1 calc GR . . . . C04E C 0.0232(3) 0.8506(3) 0.6340(3) 0.063(2) Uani 1 1 d . . . . . H04E H -0.0080 0.8539 0.6207 0.075 Uiso 1 1 calc R . . . . C04F C 0.1259(2) 0.7336(4) 0.8660(3) 0.061(2) Uani 1 1 d . . . . . F04G F -0.0795(6) 0.6131(10) 0.9379(6) 0.127(3) Uani 0.5 1 d . . P F 1 C04H C -0.1130(3) 0.7213(3) 0.6453(3) 0.062(2) Uani 1 1 d . . . . . H04H H -0.1132 0.7155 0.6096 0.074 Uiso 1 1 calc R . . . . C04I C -0.2650(3) 0.4628(3) 0.9526(3) 0.071(2) Uani 1 1 d . . . . . H04R H -0.2691 0.4244 0.9382 0.085 Uiso 1 1 calc R . . . . C04J C 0.6162(3) 0.6626(3) 0.7644(3) 0.066(2) Uani 1 1 d . . . . . H04F H 0.5823 0.6711 0.7681 0.099 Uiso 1 1 calc GR . . . . H04G H 0.6258 0.6707 0.7294 0.099 Uiso 1 1 calc GR . . . . H04I H 0.6344 0.6881 0.7878 0.099 Uiso 1 1 calc GR . . . . F04K F -0.1966(14) 0.8776(10) 0.9802(14) 0.153(14) Uani 0.5 1 d . . P H 1 C04L C 0.2003(3) 1.0255(4) 1.1473(3) 0.071(2) Uani 1 1 d . . . . . F04M F 0.3405(12) 1.1232(6) 0.8585(4) 0.103(7) Uani 0.5 1 d . . P C 1 C04O C 0.0940(3) 0.7719(5) 0.9000(4) 0.081(3) Uani 1 1 d . . . . . H04O H 0.0716 0.7940 0.8771 0.098 Uiso 1 1 calc R . . . . C04P C -0.1561(3) 0.7321(4) 0.6707(4) 0.075(3) Uani 1 1 d . . . . . H04P H -0.1847 0.7349 0.6516 0.090 Uiso 1 1 calc R . . . . C04Q C 0.4678(3) 0.5852(5) 0.9495(3) 0.081(3) Uani 1 1 d . . . . . H04J H 0.4825 0.5665 0.9795 0.122 Uiso 1 1 calc GR . . . . H04K H 0.4333 0.5815 0.9516 0.122 Uiso 1 1 calc GR . . . . H04L H 0.4766 0.6274 0.9484 0.122 Uiso 1 1 calc GR . . . . C04R C 0.2292(4) 0.7403(4) 1.0643(4) 0.074(2) Uani 1 1 d . . . . . C04T C 0.4709(3) 0.4865(4) 0.9017(4) 0.083(3) Uani 1 1 d . . . . . H04M H 0.4770 0.4683 0.8686 0.124 Uiso 1 1 calc GR . . . . H04N H 0.4370 0.4834 0.9094 0.124 Uiso 1 1 calc GR . . . . H04Q H 0.4893 0.4659 0.9281 0.124 Uiso 1 1 calc GR . . . . C04U C 0.0628(3) 0.8535(4) 0.6009(4) 0.071(2) Uani 1 1 d . . . . . H04U H 0.0581 0.8585 0.5653 0.085 Uiso 1 1 calc R . . . . C04V C -0.1138(3) 0.6889(4) 0.9830(3) 0.065(2) Uani 1 1 d . . . . . F04W F -0.151(2) 0.8682(9) 1.0433(9) 0.157(16) Uani 0.5 1 d . . P H 1 C04X C -0.2129(4) 0.6046(4) 1.1078(3) 0.081(3) Uani 1 1 d . . . . . H04X H -0.1935 0.5805 1.0868 0.097 Uiso 1 1 calc R . . . . C04Y C 0.1088(3) 0.8488(4) 0.6213(4) 0.071(2) Uani 1 1 d . . . . . H04Y H 0.1352 0.8511 0.5993 0.085 Uiso 1 1 calc R . . . . C04Z C 0.1168(3) 0.8406(3) 0.6748(3) 0.062(2) Uani 1 1 d . . . . . H04Z H 0.1480 0.8368 0.6881 0.075 Uiso 1 1 calc R . . . . F050 F 0.2031(15) 0.7653(7) 1.0962(15) 0.144(13) Uani 0.5 1 d . . P I 1 C051 C -0.0227(3) 0.7143(4) 0.5877(3) 0.073(2) Uani 1 1 d . . . . . H05A H -0.0456 0.6877 0.5710 0.110 Uiso 1 1 calc GR . . . . H05B H 0.0090 0.7067 0.5742 0.110 Uiso 1 1 calc GR . . . . H05C H -0.0316 0.7558 0.5812 0.110 Uiso 1 1 calc GR . . . . C052 C 0.3832(4) 0.9062(4) 0.6208(4) 0.087(3) Uani 1 1 d . . . . . H052 H 0.3801 0.9470 0.6121 0.105 Uiso 1 1 calc R . . . . C053 C 0.1844(3) 0.6601(5) 0.8041(4) 0.082(3) Uani 1 1 d . . . . . H053 H 0.2042 0.6354 0.7841 0.099 Uiso 1 1 calc R . . . . C054 C -0.1591(5) 0.8502(5) 1.0020(5) 0.098(4) Uani 1 1 d . . . . . C055 C 0.1218(3) 0.6536(4) 0.7332(4) 0.077(3) Uani 1 1 d . . . . . H055 H 0.0914 0.6745 0.7249 0.093 Uiso 1 1 calc R . . . . C056 C 0.4804(5) 0.7522(5) 0.8545(5) 0.148(6) Uani 1 1 d . . . . . H056 H 0.4794 0.7604 0.8899 0.177 Uiso 1 1 calc R . . . . C057 C 0.1728(3) 0.7170(5) 0.8819(4) 0.084(3) Uani 1 1 d . . . . . H057 H 0.1849 0.7307 0.9136 0.101 Uiso 1 1 calc R . . . . C058 C 0.2007(3) 0.6808(5) 0.8511(5) 0.094(3) Uani 1 1 d . . . . . H058 H 0.2315 0.6701 0.8624 0.112 Uiso 1 1 calc R . . . . C059 C 0.4025(4) 0.8637(5) 0.5901(3) 0.085(3) Uani 1 1 d . . . . . H059 H 0.4145 0.8691 0.5568 0.102 Uiso 1 1 calc R . . . . C05A C -0.1153(4) 0.7531(4) 0.9858(3) 0.078(3) Uani 1 1 d . . . . . H05Y H -0.0879 0.7758 0.9785 0.093 Uiso 1 1 calc R . . . . C05B C 0.0713(3) 0.9729(7) 1.0198(6) 0.114(5) Uani 1 1 d . . . . . F05C F 0.2545(8) 0.6986(12) 1.0917(9) 0.111(7) Uani 0.5 1 d . . P I 1 C05D C -0.2224(5) 0.5015(7) 0.8699(5) 0.139(6) Uani 1 1 d . . . . . C05E C 0.3221(4) 0.6189(5) 0.7817(4) 0.103(4) Uani 1 1 d . . . . . H05S H 0.3320 0.6605 0.7781 0.155 Uiso 1 1 calc GR . . . . H05T H 0.3198 0.6088 0.8179 0.155 Uiso 1 1 calc GR . . . . H05U H 0.2911 0.6133 0.7652 0.155 Uiso 1 1 calc GR . . . . C05F C -0.3066(6) 0.4274(4) 1.0348(4) 0.117(5) Uani 1 1 d . . . . . F05G F -0.3377(6) 0.4492(5) 1.0728(5) 0.106(2) Uani 0.5 1 d . . P B 1 F05H F -0.2772(6) 0.3933(6) 1.0617(5) 0.106(2) Uani 0.5 1 d . . P B 1 C05I C -0.2356(4) 0.6348(4) 1.1939(3) 0.082(3) Uani 1 1 d . . . . . H05Z H -0.2324 0.6311 1.2298 0.099 Uiso 1 1 calc R . . . . C05J C -0.1171(4) 0.8127(4) 0.8261(4) 0.092(3) Uani 1 1 d . . . . . H05D H -0.0891 0.8319 0.8117 0.138 Uiso 1 1 calc GR . . . . H05E H -0.1166 0.8170 0.8632 0.138 Uiso 1 1 calc GR . . . . H05F H -0.1458 0.8314 0.8122 0.138 Uiso 1 1 calc GR . . . . F05K F -0.1187(16) 0.8717(12) 0.9740(14) 0.216(19) Uani 0.5 1 d . . P H 1 C05L C -0.1600(3) 0.7135(5) 0.8359(4) 0.087(3) Uani 1 1 d . . . . . H05G H -0.1894 0.7299 0.8216 0.130 Uiso 1 1 calc GR . . . . H05H H -0.1596 0.7192 0.8728 0.130 Uiso 1 1 calc GR . . . . H05I H -0.1581 0.6709 0.8281 0.130 Uiso 1 1 calc GR . . . . C05M C -0.0685(4) 0.6537(7) 0.9733(5) 0.127(6) Uani 1 1 d . . . . . F05N F 0.2021(9) 0.7040(12) 1.0328(6) 0.118(8) Uani 0.5 1 d . . P I 1 C05O C 0.0049(3) 0.5484(5) 0.8560(6) 0.103(4) Uani 1 1 d D . . . . F05P F 0.0403(3) 0.9977(9) 1.0543(5) 0.133(3) Uani 0.6 1 d . . P G 1 C05Q C -0.2082(5) 0.6004(5) 1.1616(3) 0.114(5) Uani 1 1 d . . . . . F05R F 0.0596(4) 0.9104(10) 1.0265(6) 0.133(3) Uani 0.5 1 d . . P G 1 C05S C 0.3411(4) 0.5131(4) 0.7577(4) 0.105(4) Uani 1 1 d . . . . . H05V H 0.3087 0.5112 0.7441 0.158 Uiso 1 1 calc GR . . . . H05W H 0.3415 0.4986 0.7928 0.158 Uiso 1 1 calc GR . . . . H05X H 0.3619 0.4882 0.7369 0.158 Uiso 1 1 calc GR . . . . C05T C 0.1576(5) 0.6692(5) 0.6907(4) 0.122(4) Uani 1 1 d . . . . . H05J H 0.1632 0.7122 0.6904 0.182 Uiso 1 1 calc GR . . . . H05K H 0.1447 0.6567 0.6577 0.182 Uiso 1 1 calc GR . . . . H05L H 0.1876 0.6484 0.6973 0.182 Uiso 1 1 calc GR . . . . C05U C 0.0640(4) 0.7324(6) 0.9355(5) 0.137(5) Uani 1 1 d . . . . . H05M H 0.0459 0.7037 0.9151 0.205 Uiso 1 1 calc GR . . . . H05N H 0.0421 0.7575 0.9547 0.205 Uiso 1 1 calc GR . . . . H05O H 0.0849 0.7111 0.9592 0.205 Uiso 1 1 calc GR . . . . F05V F -0.0428(5) 0.7002(8) 0.9422(7) 0.127(3) Uani 0.5 1 d . . P F 1 O05W O 0.1176(5) 0.5740(7) 0.9249(7) 0.103(5) Uani 0.5 1 d . . P . . C05X C 0.1206(4) 0.8184(6) 0.9325(4) 0.110(4) Uani 1 1 d . . . . . H05P H 0.1382 0.7982 0.9598 0.165 Uiso 1 1 calc GR . . . . H05Q H 0.0978 0.8463 0.9473 0.165 Uiso 1 1 calc GR . . . . H05R H 0.1428 0.8404 0.9110 0.165 Uiso 1 1 calc GR . . . . C060 C 0.1052(7) 0.5267(8) 0.9984(8) 0.148(8) Uani 1 1 d . U . . . C061 C 0.1116(4) 0.5855(5) 0.7337(5) 0.111(4) Uani 1 1 d . . . . . H06A H 0.1415 0.5636 0.7372 0.166 Uiso 1 1 calc GR . . . . H06B H 0.0958 0.5740 0.7019 0.166 Uiso 1 1 calc GR . . . . H06C H 0.0911 0.5759 0.7625 0.166 Uiso 1 1 calc GR . . . . O062 O 0.0187(5) 0.4950(6) 0.8693(6) 0.086(4) Uani 0.5 1 d D . P J 1 C063 C -0.0661(7) 0.5701(12) 0.8352(11) 0.104(8) Uani 0.4 1 d D . P J 1 C06A C 0.0780(9) 0.4964(8) 0.9734(6) 0.083(6) Uani 0.5 1 d . U P J 1 C06B C 0.0672(6) 0.4888(8) 0.8816(7) 0.070(5) Uani 0.5 1 d . . P J 1 H06D H 0.0855 0.5010 0.8513 0.084 Uiso 0.5 1 calc R . P J 1 H06E H 0.0735 0.4458 0.8870 0.084 Uiso 0.5 1 calc R . P J 1 C06C C 0.0868(6) 0.5215(8) 0.9261(8) 0.066(4) Uani 0.5 1 d . U P J 1 C06D C 0.1238(13) 0.5712(18) 0.9887(10) 0.132(13) Uani 0.5 1 d . U P J 1 F4 F -0.1456(3) 0.5727(6) 1.2154(4) 0.196(4) Uani 1 1 d . . . . . F5 F -0.1047(14) 0.576(3) 1.1427(16) 0.196(4) Uani 0.25 1 d . . P K 2 F05S F 0.0455(4) 0.9385(11) 1.0511(6) 0.133(3) Uani 0.5 1 d . . P G 2 F05Q F 0.0493(6) 1.0275(12) 1.0341(7) 0.133(3) Uani 0.4 1 d . . P G 2 F04D F 0.0576(6) 0.9453(12) 0.9761(9) 0.133(3) Uani 0.4 1 d . . P G 2 F05O F 0.2328(17) 0.6853(6) 1.0581(17) 0.183(16) Uani 0.5 1 d . . P I 2 F05D F 0.2408(10) 0.7495(18) 1.1146(8) 0.153(9) Uani 0.5 1 d . . P I 2 F0 F 0.1816(7) 0.7553(11) 1.0639(12) 0.118(10) Uani 0.5 1 d . . P I 2 F02S F 0.3704(6) 1.1373(13) 0.8728(10) 0.137(10) Uani 0.5 1 d . . P C 2 F04N F 0.2963(7) 1.1421(9) 0.8691(7) 0.086(5) Uani 0.5 1 d . . P C 2 F1 F 0.3345(13) 1.1950(10) 0.9230(11) 0.148(13) Uani 0.5 1 d . . P C 2 F0AA F -0.3411(8) 0.4000(8) 1.0179(6) 0.106(2) Uani 0.5 1 d . . P B 2 F05I F -0.2976(6) 0.4315(6) 1.0827(5) 0.106(2) Uani 0.5 1 d . . P B 2 F1AA F -0.2717(6) 0.3723(6) 1.0333(5) 0.106(2) Uani 0.5 1 d . . P B 2 F04L F -0.1861(10) 0.8700(9) 1.0432(12) 0.133(12) Uani 0.5 1 d . . P H 2 F04X F -0.1187(8) 0.8772(9) 1.0094(18) 0.139(11) Uani 0.5 1 d . . P H 2 F05L F -0.1744(14) 0.8657(10) 0.9593(10) 0.132(12) Uani 0.5 1 d . . P H 2 F05W F -0.0307(5) 0.6631(8) 0.9994(7) 0.127(3) Uani 0.5 1 d . . P F 2 F04H F -0.0452(5) 0.6710(8) 0.9282(6) 0.127(3) Uani 0.5 1 d . . P F 2 F2 F -0.0711(6) 0.5946(10) 0.9602(6) 0.127(3) Uani 0.5 1 d . . P F 2 F00I F -0.1908(3) 0.4604(4) 0.8702(2) 0.1423(17) Uani 1 1 d . . . L 2 F2AA F -0.2129(4) 0.5164(5) 1.2277(4) 0.099(4) Uani 0.5 1 d . . P M 1 C17 C -0.1799(11) 0.5514(10) 1.1854(6) 0.125(8) Uani 0.5 1 d . . P N 2 C8 C -0.1695(12) 0.5130(12) 1.1865(7) 0.125(8) Uani 0.5 1 d . . P M 1 O1 O 0.0091(6) 0.5226(6) 0.9117(8) 0.112(5) Uani 0.5 1 d . . P J 2 C1 C 0.0342(8) 0.5578(12) 0.9580(8) 0.110(8) Uani 0.5 1 d . . P J 2 H1A H 0.0225 0.5994 0.9591 0.132 Uiso 0.5 1 calc R . P J 2 H1B H 0.0264 0.5384 0.9907 0.132 Uiso 0.5 1 calc R . P J 2 C1AA C 0.0879(9) 0.5573(12) 0.9501(12) 0.104(8) Uani 0.5 1 d . U P J 2 C3 C 0.1605(12) 0.5659(14) 0.9369(13) 0.135(10) Uani 0.5 1 d . U P J 2 C4 C 0.1570(11) 0.538(2) 0.9817(14) 0.158(13) Uani 0.5 1 d . U P J 2 C43 C -0.0446(8) 0.5184(11) 0.8378(9) 0.114(9) Uani 0.5 1 d D . P J . C10 C -0.0418(6) 0.5417(6) 0.7931(9) 0.089(6) Uani 0.6 1 d . . P J 2 H10A H -0.0620 0.5187 0.7692 0.107 Uiso 0.6 1 calc R . P J 2 H10B H -0.0086 0.5387 0.7812 0.107 Uiso 0.6 1 calc R . P J 2 F7 F -0.1750(5) 0.5016(5) 1.1577(4) 0.097(4) Uani 0.5 1 d . . P M 1 F34 F -0.1241(7) 0.5730(14) 1.1564(8) 0.196(4) Uani 0.5 1 d . . P N 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd01 0.0438(3) 0.0293(2) 0.0380(3) -0.00694(19) -0.0047(2) 0.0048(2) Pd02 0.0529(3) 0.0383(3) 0.0676(4) 0.0022(3) -0.0156(3) -0.0017(2) O003 0.049(3) 0.035(3) 0.056(3) -0.006(2) -0.002(2) 0.010(2) F004 0.081(3) 0.051(2) 0.075(3) -0.002(2) -0.040(2) -0.019(2) F005 0.079(3) 0.082(3) 0.051(2) 0.013(2) -0.025(2) -0.018(2) F006 0.059(3) 0.052(3) 0.118(4) -0.005(3) 0.032(3) 0.005(2) F007 0.055(3) 0.108(4) 0.054(2) -0.021(2) 0.009(2) -0.005(2) N008 0.020(2) 0.032(3) 0.031(2) 0.0019(19) 0.0053(19) -0.0005(18) F009 0.090(3) 0.085(3) 0.061(3) -0.025(2) -0.013(2) 0.036(3) F00A 0.062(3) 0.075(3) 0.108(4) -0.013(3) -0.037(3) 0.021(2) N00B 0.038(3) 0.028(2) 0.025(2) -0.0031(19) -0.002(2) -0.006(2) F00C 0.088(3) 0.065(3) 0.100(4) 0.000(3) 0.030(3) -0.015(3) O00D 0.078(3) 0.035(3) 0.061(3) -0.004(2) -0.001(3) 0.016(2) C00E 0.021(3) 0.029(3) 0.031(3) 0.004(2) 0.003(2) -0.006(2) C00F 0.019(3) 0.027(3) 0.027(3) 0.000(2) 0.003(2) -0.003(2) F00G 0.112(4) 0.103(4) 0.068(3) 0.025(3) -0.041(3) 0.022(3) F00H 0.222(5) 0.135(4) 0.071(2) -0.014(2) 0.021(3) 0.051(3) O00I 0.089(4) 0.038(3) 0.083(4) 0.003(3) -0.011(3) 0.012(3) F00J 0.075(3) 0.103(4) 0.126(4) -0.067(4) -0.019(3) -0.001(3) F00K 0.077(3) 0.089(4) 0.123(4) 0.015(3) 0.002(3) 0.041(3) N00L 0.044(3) 0.040(3) 0.065(4) -0.001(3) -0.012(3) 0.002(2) C00M 0.033(3) 0.020(3) 0.033(3) 0.001(2) 0.004(2) -0.002(2) C00N 0.040(3) 0.031(3) 0.031(3) -0.001(2) -0.001(3) -0.011(2) C00O 0.033(3) 0.032(3) 0.031(3) 0.000(2) -0.004(2) 0.000(2) C00P 0.050(4) 0.035(3) 0.038(3) 0.002(3) -0.008(3) 0.008(3) N00Q 0.040(3) 0.031(3) 0.058(3) -0.008(2) -0.005(3) -0.002(2) F00R 0.164(6) 0.079(4) 0.080(3) 0.042(3) -0.024(4) -0.031(4) C00S 0.033(3) 0.020(3) 0.032(3) -0.002(2) -0.002(2) 0.000(2) C00T 0.025(3) 0.033(3) 0.034(3) -0.001(2) 0.005(2) -0.003(2) F00U 0.125(5) 0.125(5) 0.063(3) -0.027(3) 0.027(3) 0.038(4) C00V 0.030(3) 0.026(3) 0.034(3) -0.002(2) -0.003(2) 0.005(2) C00W 0.023(3) 0.043(3) 0.041(3) 0.002(3) -0.003(3) -0.010(2) F00X 0.087(4) 0.138(5) 0.143(5) -0.098(4) 0.057(3) -0.038(4) F00Y 0.181(6) 0.096(4) 0.056(3) 0.007(3) 0.057(3) 0.031(4) C00Z 0.032(3) 0.031(3) 0.039(3) 0.002(2) 0.002(3) 0.000(2) C010 0.027(3) 0.034(3) 0.038(3) -0.001(3) 0.001(3) -0.011(2) C011 0.040(4) 0.039(4) 0.059(4) -0.005(3) -0.022(3) 0.011(3) C012 0.037(3) 0.029(3) 0.045(3) -0.002(3) 0.001(3) -0.011(2) C014 0.039(3) 0.020(3) 0.041(3) -0.001(2) -0.001(3) 0.003(2) F015 0.149(5) 0.171(6) 0.047(3) 0.050(3) 0.024(3) 0.082(5) C016 0.024(3) 0.027(3) 0.034(3) 0.006(2) -0.008(2) 0.000(2) C017 0.035(3) 0.033(3) 0.037(3) -0.002(3) -0.006(3) -0.003(2) C018 0.037(3) 0.024(3) 0.030(3) -0.002(2) 0.000(3) 0.000(2) C019 0.034(3) 0.024(3) 0.034(3) 0.000(2) 0.000(3) -0.001(2) C01A 0.034(3) 0.031(3) 0.043(3) 0.004(3) 0.007(3) -0.004(2) C01B 0.053(4) 0.039(3) 0.031(3) -0.005(3) -0.009(3) -0.002(3) C01C 0.040(3) 0.026(3) 0.031(3) 0.001(2) 0.001(3) 0.003(2) C01D 0.027(3) 0.050(4) 0.055(4) -0.002(3) -0.005(3) 0.006(3) C01E 0.039(3) 0.032(3) 0.035(3) -0.003(2) 0.003(3) -0.003(2) C01F 0.050(4) 0.028(3) 0.045(3) -0.011(3) -0.007(3) 0.004(3) C01G 0.029(3) 0.032(3) 0.047(3) -0.002(3) -0.005(3) 0.002(2) F01H 0.095(4) 0.078(4) 0.220(8) 0.071(5) -0.024(5) 0.003(3) C01I 0.042(3) 0.041(4) 0.031(3) -0.005(3) -0.002(3) -0.003(3) F01J 0.124(5) 0.140(5) 0.071(3) -0.020(3) -0.020(3) 0.052(4) F01K 0.106(4) 0.116(5) 0.163(6) 0.079(5) 0.069(4) 0.071(4) C01L 0.027(3) 0.042(4) 0.047(4) -0.007(3) -0.002(3) -0.002(3) C01M 0.031(3) 0.038(3) 0.054(4) 0.002(3) 0.010(3) 0.004(3) C01N 0.037(3) 0.038(3) 0.045(3) 0.000(3) 0.011(3) 0.001(3) C01O 0.053(4) 0.042(4) 0.023(3) 0.001(2) -0.007(3) 0.004(3) F01P 0.057(3) 0.130(5) 0.164(5) -0.102(5) 0.018(3) -0.006(3) C01Q 0.054(4) 0.026(3) 0.030(3) -0.006(2) -0.001(3) 0.005(3) C01R 0.045(3) 0.023(3) 0.035(3) -0.003(2) -0.015(3) 0.002(2) C01S 0.039(3) 0.027(3) 0.047(3) 0.006(3) 0.006(3) 0.001(2) C01T 0.078(5) 0.036(4) 0.033(3) -0.007(3) -0.008(3) 0.001(3) F01U 0.083(4) 0.188(7) 0.133(5) -0.108(5) 0.027(3) -0.004(4) C01V 0.051(4) 0.036(3) 0.032(3) -0.002(3) -0.004(3) 0.000(3) C01W 0.042(3) 0.031(3) 0.032(3) 0.002(2) 0.000(3) -0.007(3) C01X 0.034(3) 0.036(3) 0.047(3) -0.002(3) -0.003(3) 0.001(3) C01Y 0.041(3) 0.031(3) 0.038(3) -0.001(3) -0.005(3) 0.010(3) F01Z 0.052(3) 0.145(6) 0.180(6) 0.064(5) -0.002(4) 0.009(3) C020 0.044(4) 0.035(3) 0.037(3) 0.004(3) 0.013(3) 0.005(3) C021 0.068(5) 0.040(4) 0.033(3) -0.001(3) -0.011(3) 0.012(3) C022 0.034(3) 0.047(4) 0.035(3) 0.005(3) -0.002(3) -0.010(3) C023 0.061(4) 0.033(3) 0.050(4) -0.012(3) -0.025(4) 0.005(3) C024 0.039(4) 0.034(4) 0.071(4) -0.007(3) 0.001(3) -0.002(3) C025 0.025(3) 0.054(4) 0.044(4) -0.004(3) -0.003(3) -0.007(3) C026 0.027(3) 0.075(5) 0.048(4) 0.005(3) 0.008(3) 0.010(3) F027 0.221(8) 0.172(7) 0.074(4) -0.049(4) 0.031(4) -0.132(7) C028 0.033(3) 0.031(3) 0.081(5) -0.007(3) -0.011(3) 0.005(3) C029 0.051(4) 0.038(4) 0.054(4) -0.014(3) -0.016(3) -0.001(3) C02A 0.051(4) 0.027(3) 0.038(3) -0.009(2) -0.003(3) 0.004(3) C02B 0.036(3) 0.041(4) 0.066(4) -0.007(3) -0.001(3) -0.006(3) C02C 0.045(4) 0.045(4) 0.058(4) 0.009(3) 0.008(3) -0.019(3) C02D 0.043(3) 0.028(3) 0.031(3) 0.002(2) 0.002(3) -0.007(3) C02E 0.058(4) 0.036(4) 0.049(4) -0.005(3) 0.014(3) -0.013(3) C02F 0.057(4) 0.040(4) 0.026(3) -0.003(3) -0.001(3) 0.011(3) C02G 0.053(4) 0.032(3) 0.049(4) 0.001(3) 0.011(3) 0.011(3) C02H 0.038(3) 0.037(3) 0.042(3) -0.009(3) -0.011(3) -0.002(3) C02I 0.041(4) 0.036(4) 0.078(5) -0.010(3) 0.007(3) -0.009(3) C02J 0.049(4) 0.041(4) 0.041(3) -0.003(3) -0.005(3) 0.006(3) F02K 0.158(6) 0.069(4) 0.091(5) 0.000(3) 0.015(5) -0.034(4) F02L 0.091(4) 0.258(9) 0.035(3) 0.009(4) 0.014(3) 0.036(5) C02M 0.056(4) 0.037(4) 0.047(4) 0.014(3) 0.002(3) -0.008(3) C02N 0.045(3) 0.035(3) 0.032(3) 0.006(2) -0.004(3) 0.003(3) C02O 0.039(3) 0.034(3) 0.055(4) -0.009(3) -0.002(3) 0.001(3) C02P 0.033(3) 0.053(4) 0.055(4) 0.004(3) -0.013(3) 0.003(3) C02Q 0.046(4) 0.044(4) 0.055(4) 0.001(3) -0.011(3) -0.005(3) F02R 0.087(8) 0.037(10) 0.086(12) 0.023(9) -0.030(8) -0.037(7) C02S 0.043(4) 0.037(4) 0.071(5) -0.007(3) -0.015(4) 0.004(3) C02T 0.055(4) 0.055(4) 0.040(3) 0.000(3) -0.007(3) -0.011(3) C02U 0.066(5) 0.032(3) 0.046(4) 0.004(3) 0.018(3) 0.005(3) C02V 0.081(5) 0.032(4) 0.044(4) 0.002(3) 0.010(4) 0.005(3) C02W 0.050(4) 0.036(3) 0.036(3) -0.005(3) 0.008(3) -0.002(3) C02X 0.047(4) 0.040(4) 0.037(3) -0.005(3) -0.001(3) 0.012(3) C02Y 0.058(4) 0.034(4) 0.056(4) -0.014(3) -0.014(4) 0.020(3) C02Z 0.040(3) 0.037(4) 0.055(4) -0.013(3) -0.006(3) 0.000(3) C030 0.064(4) 0.021(3) 0.053(4) 0.001(3) 0.005(3) -0.004(3) C031 0.045(4) 0.054(4) 0.046(4) -0.002(3) -0.006(3) -0.014(3) F032 0.223(8) 0.149(6) 0.082(4) -0.015(4) -0.069(5) 0.116(6) C033 0.055(4) 0.057(4) 0.037(3) 0.002(3) -0.001(3) -0.001(3) C034 0.039(4) 0.041(4) 0.070(5) -0.006(3) -0.004(3) -0.004(3) C035 0.084(5) 0.044(4) 0.060(4) -0.025(3) -0.035(4) 0.010(4) C036 0.057(4) 0.068(5) 0.048(4) 0.001(3) 0.019(3) -0.010(4) C037 0.042(4) 0.055(4) 0.050(4) -0.008(3) 0.014(3) -0.009(3) C038 0.044(4) 0.038(4) 0.059(4) 0.001(3) 0.001(3) -0.006(3) C039 0.038(4) 0.066(5) 0.040(3) -0.004(3) -0.006(3) 0.001(3) C03A 0.064(5) 0.043(4) 0.081(5) -0.006(4) -0.003(4) -0.013(4) B03B 0.033(3) 0.032(4) 0.033(3) 0.001(3) 0.001(3) -0.006(3) C03C 0.048(4) 0.023(3) 0.076(5) -0.001(3) -0.001(4) 0.003(3) C03D 0.043(4) 0.064(5) 0.079(5) 0.019(4) 0.001(4) 0.015(4) C03E 0.075(5) 0.036(4) 0.053(4) 0.003(3) 0.017(4) 0.002(4) C03F 0.061(4) 0.050(4) 0.031(3) -0.003(3) -0.001(3) -0.016(3) C03G 0.071(5) 0.039(4) 0.058(4) 0.000(3) -0.015(4) 0.004(3) C03H 0.049(4) 0.075(5) 0.040(4) -0.013(4) -0.009(3) 0.011(4) C03I 0.046(4) 0.038(4) 0.093(6) -0.004(4) 0.010(4) 0.005(3) C03J 0.047(4) 0.047(4) 0.077(5) -0.017(4) 0.005(4) 0.002(3) C03K 0.050(4) 0.060(5) 0.070(5) -0.005(4) 0.003(4) -0.002(4) C03L 0.040(4) 0.031(3) 0.063(4) -0.008(3) -0.012(3) -0.001(3) C03M 0.054(4) 0.036(4) 0.062(4) -0.004(3) -0.010(4) -0.005(3) C03N 0.061(4) 0.044(4) 0.058(4) -0.010(3) -0.002(4) 0.001(3) C03O 0.080(5) 0.038(4) 0.038(3) 0.001(3) -0.015(4) -0.002(4) C03P 0.073(5) 0.041(4) 0.054(4) 0.007(3) -0.006(4) -0.022(4) C03Q 0.035(4) 0.055(4) 0.063(4) 0.017(4) -0.004(3) -0.006(3) C03R 0.087(6) 0.056(5) 0.060(5) 0.016(4) -0.011(5) 0.019(5) C03S 0.043(4) 0.027(3) 0.074(5) -0.004(3) 0.004(3) -0.003(3) B03T 0.048(4) 0.032(4) 0.028(3) 0.000(3) 0.001(3) 0.007(3) F03U 0.222(5) 0.135(4) 0.071(2) -0.014(2) 0.021(3) 0.051(3) C03V 0.078(5) 0.046(4) 0.050(4) -0.013(3) -0.026(4) 0.020(4) C03W 0.059(4) 0.040(4) 0.079(5) 0.005(4) -0.013(4) 0.007(3) C03X 0.087(6) 0.040(4) 0.077(5) -0.006(4) 0.016(4) 0.015(4) C03Y 0.057(5) 0.069(6) 0.066(5) 0.006(4) -0.016(4) 0.012(4) O03Z 0.105(5) 0.081(5) 0.191(8) 0.071(5) -0.092(6) -0.033(4) C040 0.090(6) 0.054(5) 0.059(5) -0.012(4) -0.002(4) 0.002(4) C041 0.061(4) 0.042(4) 0.079(5) 0.007(4) -0.009(4) -0.020(3) F042 0.068(8) 0.109(13) 0.138(14) 0.090(11) -0.001(11) 0.013(9) C043 0.062(5) 0.049(4) 0.058(4) 0.006(3) 0.030(4) 0.001(3) F044 0.076(3) 0.156(8) 0.149(6) -0.083(5) 0.027(4) -0.002(3) C045 0.044(4) 0.060(5) 0.090(6) -0.015(4) -0.011(4) 0.002(4) C046 0.089(6) 0.060(5) 0.045(4) 0.006(4) -0.014(4) -0.020(5) C047 0.074(5) 0.031(4) 0.103(6) -0.021(4) 0.023(5) -0.004(4) C049 0.054(5) 0.111(7) 0.036(4) -0.027(4) 0.006(4) -0.022(5) C04A 0.040(4) 0.071(5) 0.066(5) -0.004(4) 0.012(4) -0.006(3) C04B 0.087(6) 0.039(4) 0.096(6) -0.019(4) -0.004(5) -0.012(4) F04C 0.046(2) 0.245(11) 0.107(4) -0.014(6) 0.021(3) -0.022(5) C04D 0.050(4) 0.093(7) 0.070(5) -0.004(5) 0.000(4) -0.013(4) C04E 0.065(5) 0.046(4) 0.078(5) 0.001(4) -0.011(5) 0.002(4) C04F 0.035(4) 0.077(6) 0.072(5) 0.008(4) -0.003(4) -0.013(4) F04G 0.076(3) 0.156(8) 0.149(6) -0.083(5) 0.027(4) -0.002(3) C04H 0.067(5) 0.051(5) 0.068(5) -0.011(4) -0.021(4) 0.004(4) C04I 0.112(7) 0.035(4) 0.065(5) -0.009(4) -0.030(5) 0.005(4) C04J 0.077(5) 0.054(5) 0.068(5) 0.015(4) 0.002(4) -0.021(4) F04K 0.21(3) 0.036(9) 0.21(4) 0.003(14) -0.11(2) 0.018(11) C04L 0.083(6) 0.080(6) 0.052(5) -0.005(4) 0.029(4) -0.001(5) F04M 0.22(2) 0.053(7) 0.035(6) 0.004(4) 0.028(11) -0.028(13) C04O 0.057(5) 0.101(7) 0.085(6) -0.016(6) -0.017(5) -0.024(5) C04P 0.051(5) 0.072(6) 0.101(7) -0.016(5) -0.032(5) 0.004(4) C04Q 0.065(5) 0.098(7) 0.080(6) -0.033(5) 0.009(4) -0.001(5) C04R 0.090(7) 0.040(5) 0.092(7) 0.012(5) 0.043(6) 0.000(5) C04T 0.091(7) 0.065(6) 0.093(6) -0.014(5) 0.022(5) -0.023(5) C04U 0.080(6) 0.054(5) 0.079(6) -0.005(4) -0.007(5) 0.012(4) C04V 0.058(5) 0.089(6) 0.050(4) -0.015(4) 0.008(4) -0.021(4) F04W 0.33(5) 0.057(10) 0.080(14) 0.007(10) -0.08(2) 0.02(2) C04X 0.131(8) 0.079(6) 0.032(4) -0.010(4) -0.011(4) 0.060(6) C04Y 0.079(6) 0.051(5) 0.084(6) 0.000(4) 0.022(5) 0.008(4) C04Z 0.052(4) 0.042(4) 0.093(6) 0.005(4) 0.004(4) 0.002(3) F050 0.20(3) 0.036(7) 0.20(3) 0.022(13) 0.16(2) 0.011(15) C051 0.087(6) 0.061(5) 0.072(5) -0.012(4) -0.005(5) -0.004(4) C052 0.133(9) 0.047(5) 0.082(6) 0.008(5) -0.041(6) -0.006(5) C053 0.056(5) 0.100(7) 0.091(7) 0.028(6) 0.009(5) 0.020(5) C054 0.150(12) 0.059(6) 0.085(8) 0.023(6) -0.035(8) -0.043(7) C055 0.090(6) 0.062(6) 0.080(6) 0.005(5) -0.002(5) 0.036(5) C056 0.192(12) 0.086(7) 0.163(11) -0.087(8) -0.123(10) 0.087(8) C057 0.056(5) 0.118(8) 0.078(6) 0.028(6) -0.012(5) -0.022(5) C058 0.039(5) 0.123(9) 0.119(9) 0.037(7) -0.006(6) 0.007(5) C059 0.116(8) 0.088(7) 0.051(5) 0.007(5) -0.018(5) -0.032(6) C05A 0.106(7) 0.084(7) 0.044(4) 0.002(4) 0.001(5) -0.056(6) C05B 0.041(5) 0.132(10) 0.169(12) -0.037(9) 0.067(7) -0.016(6) F05C 0.142(12) 0.103(18) 0.087(11) 0.048(11) 0.022(11) -0.008(11) C05D 0.171(11) 0.145(11) 0.100(8) -0.113(8) -0.045(9) 0.091(10) C05E 0.121(8) 0.110(9) 0.080(6) 0.019(6) 0.059(6) 0.034(7) C05F 0.238(15) 0.034(5) 0.078(6) 0.014(5) -0.056(9) -0.042(7) F05G 0.158(6) 0.069(4) 0.091(5) 0.000(3) 0.015(5) -0.034(4) F05H 0.158(6) 0.069(4) 0.091(5) 0.000(3) 0.015(5) -0.034(4) C05I 0.153(9) 0.065(5) 0.028(3) -0.001(4) -0.009(5) 0.012(6) C05J 0.111(8) 0.080(7) 0.084(6) -0.016(5) 0.018(6) -0.002(6) F05K 0.35(5) 0.115(16) 0.18(3) -0.003(16) 0.05(3) -0.15(2) C05L 0.066(6) 0.104(8) 0.091(6) -0.001(6) 0.018(5) -0.013(5) C05M 0.077(7) 0.177(13) 0.128(10) -0.098(10) 0.063(7) -0.071(8) F05N 0.148(15) 0.091(14) 0.117(11) 0.013(11) 0.005(11) -0.096(13) C05O 0.063(6) 0.071(7) 0.176(13) 0.017(8) 0.001(7) 0.001(5) F05P 0.046(2) 0.245(11) 0.107(4) -0.014(6) 0.021(3) -0.022(5) C05Q 0.216(13) 0.088(7) 0.038(4) -0.017(4) -0.039(6) 0.091(8) F05R 0.046(2) 0.245(11) 0.107(4) -0.014(6) 0.021(3) -0.022(5) C05S 0.158(10) 0.065(6) 0.093(7) 0.019(5) 0.044(7) 0.007(6) C05T 0.199(13) 0.085(8) 0.082(7) 0.011(6) 0.040(8) 0.018(8) C05U 0.115(9) 0.123(10) 0.173(12) -0.045(9) 0.079(9) -0.056(8) F05V 0.076(3) 0.156(8) 0.149(6) -0.083(5) 0.027(4) -0.002(3) O05W 0.033(7) 0.114(12) 0.163(15) -0.023(11) 0.003(9) 0.000(7) C05X 0.095(8) 0.128(10) 0.107(8) -0.027(7) 0.000(6) -0.052(7) C060 0.159(16) 0.086(10) 0.198(18) 0.051(12) -0.039(13) 0.005(10) C061 0.119(9) 0.092(8) 0.121(9) 0.001(7) -0.006(7) 0.010(7) O062 0.119(11) 0.040(7) 0.098(9) 0.008(7) -0.008(9) -0.009(7) C063 0.16(2) 0.052(17) 0.100(18) 0.020(15) -0.024(16) 0.006(15) C06A 0.17(2) 0.044(10) 0.038(8) 0.008(7) -0.012(10) -0.026(11) C06B 0.073(12) 0.063(10) 0.074(10) 0.008(8) -0.024(10) 0.002(9) C06C 0.062(11) 0.047(10) 0.088(12) -0.003(9) -0.007(9) 0.010(8) C06D 0.13(2) 0.18(3) 0.089(17) -0.086(19) -0.054(18) 0.08(2) F4 0.139(6) 0.309(10) 0.141(6) 0.073(7) 0.005(5) 0.137(7) F5 0.139(6) 0.309(10) 0.141(6) 0.073(7) 0.005(5) 0.137(7) F05S 0.046(2) 0.245(11) 0.107(4) -0.014(6) 0.021(3) -0.022(5) F05Q 0.046(2) 0.245(11) 0.107(4) -0.014(6) 0.021(3) -0.022(5) F04D 0.046(2) 0.245(11) 0.107(4) -0.014(6) 0.021(3) -0.022(5) F05O 0.29(4) 0.020(6) 0.24(3) 0.041(15) 0.21(3) 0.021(15) F05D 0.160(19) 0.20(3) 0.103(12) 0.062(16) 0.064(14) -0.013(16) F0 0.078(9) 0.084(17) 0.19(2) 0.047(16) 0.052(11) -0.027(8) F02S 0.088(11) 0.18(2) 0.143(19) 0.104(18) 0.035(10) -0.003(11) F04N 0.095(12) 0.092(12) 0.071(9) 0.053(8) -0.036(9) -0.039(9) F1 0.32(4) 0.031(7) 0.089(12) 0.008(7) -0.07(2) -0.003(19) F0AA 0.158(6) 0.069(4) 0.091(5) 0.000(3) 0.015(5) -0.034(4) F05I 0.158(6) 0.069(4) 0.091(5) 0.000(3) 0.015(5) -0.034(4) F1AA 0.158(6) 0.069(4) 0.091(5) 0.000(3) 0.015(5) -0.034(4) F04L 0.18(2) 0.045(9) 0.18(3) -0.039(12) 0.05(2) -0.009(11) F04X 0.131(15) 0.068(10) 0.22(3) 0.004(18) -0.04(2) -0.042(10) F05L 0.26(4) 0.043(11) 0.094(12) 0.016(9) -0.057(16) 0.010(13) F05W 0.076(3) 0.156(8) 0.149(6) -0.083(5) 0.027(4) -0.002(3) F04H 0.076(3) 0.156(8) 0.149(6) -0.083(5) 0.027(4) -0.002(3) F2 0.076(3) 0.156(8) 0.149(6) -0.083(5) 0.027(4) -0.002(3) F00I 0.222(5) 0.135(4) 0.071(2) -0.014(2) 0.021(3) 0.051(3) F2AA 0.105(8) 0.109(9) 0.082(7) 0.053(6) 0.002(6) 0.036(7) C17 0.24(2) 0.110(14) 0.022(5) -0.006(8) -0.036(10) 0.129(14) C8 0.24(2) 0.110(14) 0.022(5) -0.006(8) -0.036(10) 0.129(14) O1 0.117(12) 0.048(8) 0.172(16) 0.050(10) -0.007(12) 0.009(8) C1 0.129(19) 0.13(2) 0.068(12) -0.008(13) 0.021(12) -0.032(16) C1AA 0.071(16) 0.078(16) 0.16(2) -0.037(17) -0.033(16) 0.029(13) C3 0.13(2) 0.13(2) 0.15(2) 0.02(2) -0.01(2) -0.003(19) C4 0.10(2) 0.23(4) 0.15(3) 0.05(3) -0.030(19) -0.02(2) C43 0.18(3) 0.087(15) 0.078(15) 0.012(12) -0.005(16) -0.007(17) C10 0.068(10) 0.026(7) 0.174(19) 0.002(10) 0.004(11) -0.003(7) F7 0.188(12) 0.065(6) 0.038(5) 0.016(5) 0.002(6) 0.082(7) F34 0.139(6) 0.309(10) 0.141(6) 0.073(7) 0.005(5) 0.137(7) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 '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 O003 Pd01 N008 93.55(17) N00B Pd01 O003 172.53(17) N00B Pd01 N008 78.98(16) C035 Pd01 O003 90.2(2) C035 Pd01 N008 175.9(2) C035 Pd01 N00B 97.3(2) N00Q Pd02 N00L 79.1(2) N00Q Pd02 O03Z 176.9(3) O03Z Pd02 N00L 99.5(2) C041 Pd02 N00L 175.7(3) C041 Pd02 N00Q 97.1(3) C041 Pd02 O03Z 84.4(3) C02G O003 Pd01 131.0(4) C00F N008 Pd01 111.4(3) C00F N008 C00V 123.1(4) C00V N008 Pd01 125.4(3) C00E N00B Pd01 114.4(4) C00E N00B C01R 120.8(5) C01R N00B Pd01 124.9(3) C02G O00D C03W 119.5(5) N00B C00E C00F 117.7(5) N00B C00E C013 130.2(5) C00F C00E C013 112.1(4) N008 C00F C00E 117.4(5) N008 C00F C016 130.5(5) C00E C00F C016 112.1(4) C02S O00I C052 105.5(7) C02Z N00L Pd02 110.6(4) C02Z N00L C03Q 121.0(6) C03Q N00L Pd02 127.6(4) C00S C00M C013 113.9(5) C00S C00M C01G 120.8(5) C01G C00M C013 125.3(5) C01E C00N B03B 123.3(5) C02D C00N C01E 114.9(5) C02D C00N B03B 121.7(5) C00T C00O H00O 118.6 C00T C00O C01W 122.8(5) C01W C00O H00O 118.6 C011 C00P H00P 119.5 C011 C00P C014 121.1(6) C014 C00P H00P 119.5 C02O N00Q Pd02 114.2(4) C02O N00Q C03L 119.9(5) C03L N00Q Pd02 126.0(4) C00M C00S C016 114.4(5) C00M C00S C01C 120.3(5) C01C C00S C016 125.3(5) C00O C00T C00Z 114.6(5) C00O C00T B03B 122.9(5) C00Z C00T B03B 122.1(5) C014 C00V N008 120.0(5) C014 C00V C01X 123.2(5) C01X C00V N008 116.6(5) C010 C00W H00W 118.3 C010 C00W C025 123.4(6) C025 C00W H00W 118.3 C00T C00Z H00Z 118.5 C017 C00Z C00T 123.0(5) C017 C00Z H00Z 118.5 C00W C010 C01L 114.9(5) C00W C010 B03B 123.4(5) C01L C010 B03B 121.3(5) C00P C011 H011 119.6 C01D C011 C00P 120.8(6) C01D C011 H011 119.6 C017 C012 H012 120.7 C01W C012 H012 120.7 C01W C012 C017 118.6(5) C00E C013 C00M 104.4(4) C00E C013 H013 113.3 C00E C013 C018 105.0(4) C00M C013 H013 113.4 C018 C013 C00M 106.6(4) C018 C013 H013 113.4 C00P C014 C00V 116.9(5) C00P C014 C01S 121.7(5) C00V C014 C01S 121.3(5) C00F C016 H016 113.5 C00S C016 C00F 105.1(4) C00S C016 H016 113.5 C00S C016 C019 106.7(4) C019 C016 C00F 103.6(4) C019 C016 H016 113.5 C00Z C017 C02Q 119.6(5) C012 C017 C00Z 120.3(5) C012 C017 C02Q 120.1(5) C019 C018 C013 114.0(5) C02N C018 C013 125.4(5) C02N C018 C019 120.5(5) C018 C019 C016 114.0(5) C022 C019 C016 124.8(5) C022 C019 C018 121.1(5) C01N C01A B03B 120.9(5) C037 C01A C01N 114.6(5) C037 C01A B03B 124.3(5) C01R C01B C033 122.1(5) C01T C01B C01R 115.6(6) C01T C01B C033 122.3(6) C00S C01C H01C 120.9 C020 C01C C00S 118.2(5) C020 C01C H01C 120.9 C011 C01D H01D 119.5 C011 C01D C01X 121.0(6) C01X C01D H01D 119.5 C00N C01E H01E 118.3 C02E C01E C00N 123.4(6) C02E C01E H01E 118.3 C02A C01F C03J 118.9(6) C02Y C01F C02A 120.3(6) C02Y C01F C03J 120.7(6) C00M C01G H01G 120.8 C01M C01G C00M 118.4(5) C01M C01G H01G 120.8 C01V C01I H01I 118.3 C01V C01I C03F 123.4(6) C03F C01I H01I 118.3 C010 C01L H01L 118.9 C010 C01L C02P 122.3(6) C02P C01L H01L 118.8 C01G C01M H01M 119.2 C020 C01M C01G 121.5(6) C020 C01M H01M 119.3 C01A C01N H01N 118.6 C02U C01N C01A 122.8(6) C02U C01N H01N 118.6 C02T C01O C03O 115.6(7) C02T C01O B03T 123.7(6) C03O C01O B03T 120.5(6) C02A C01Q C02F 115.5(6) C02A C01Q B03T 124.1(5) C02F C01Q B03T 120.3(5) C01B C01R N00B 116.6(5) C02H C01R N00B 120.0(5) C02H C01R C01B 123.3(5) C014 C01S H01S 106.9 C014 C01S C036 114.7(5) C014 C01S C038 111.6(5) C036 C01S H01S 106.8 C038 C01S H01S 106.9 C038 C01S C036 109.6(5) C01B C01T H01T 119.2 C023 C01T C01B 121.6(6) C023 C01T H01T 119.2 C01I C01V B03T 125.9(5) C01I C01V C04X 115.8(6) C04X C01V B03T 118.2(6) C00O C01W C03P 118.4(5) C012 C01W C00O 120.7(5) C012 C01W C03P 120.8(5) C00V C01X C026 122.1(5) C01D C01X C00V 117.0(6) C01D C01X C026 121.0(6) C02J C01Y B03T 119.9(5) C02X C01Y C02J 116.6(6) C02X C01Y B03T 123.2(6) C01C C020 H020 119.6 C01M C020 C01C 120.9(5) C01M C020 H020 119.6 C02F C021 C03R 118.2(7) C02Y C021 C02F 122.1(6) C02Y C021 C03R 119.6(6) C019 C022 H022 121.0 C02C C022 C019 117.9(5) C02C C022 H022 121.0 C01T C023 H023 119.6 C029 C023 C01T 120.7(6) C029 C023 H023 119.6 C02I C024 C028 113.2(6) C03I C024 C028 125.5(6) C03I C024 C02I 121.3(6) C00W C025 C03H 121.2(6) C039 C025 C00W 119.8(6) C039 C025 C03H 118.9(6) C01X C026 H026 107.2 C05E C026 C01X 113.8(6) C05E C026 H026 107.3 C05E C026 C05S 109.6(7) C05S C026 C01X 111.5(7) C05S C026 H026 107.2 C024 C028 H028 113.0 C02O C028 C024 104.9(6) C02O C028 H028 112.9 C02O C028 C03C 104.6(5) C03C C028 C024 107.9(5) C03C C028 H028 112.9 C023 C029 H029 119.4 C023 C029 C02H 121.3(7) C02H C029 H029 119.3 C01F C02A C01Q 123.0(6) C01F C02A H02E 118.5 C01Q C02A H02E 118.5 C02I C02B H02B 113.2 C02I C02B C03S 106.8(5) C02Z C02B H02B 113.2 C02Z C02B C02I 104.3(5) C02Z C02B C03S 105.4(5) C03S C02B H02B 113.2 C022 C02C H02C 119.0 C02M C02C C022 121.9(6) C02M C02C H02C 119.0 C00N C02D H02G 118.4 C02W C02D C00N 123.2(6) C02W C02D H02G 118.4 C01E C02E C030 119.7(6) C01E C02E C04R 120.7(7) C030 C02E C04R 119.5(6) C01Q C02F H02F 119.5 C021 C02F C01Q 121.0(6) C021 C02F H02F 119.5 O003 C02G O00D 120.5(6) O003 C02G C02V 125.0(6) O00D C02G C02V 114.4(6) C01R C02H C031 121.3(5) C029 C02H C01R 117.4(6) C029 C02H C031 121.2(6) C024 C02I C02B 114.4(6) C03A C02I C024 120.3(7) C03A C02I C02B 125.3(6) C01Y C02J H02J 119.2 C03G C02J C01Y 121.5(6) C03G C02J H02J 119.3 C02C C02M H02M 120.0 C02C C02M C02N 120.1(6) C02N C02M H02M 119.9 C018 C02N C02M 118.4(5) C018 C02N H02N 120.8 C02M C02N H02N 120.8 N00Q C02O C028 129.1(6) N00Q C02O C02Z 118.7(6) C02Z C02O C028 111.9(5) C01L C02P C03Y 118.2(6) C039 C02P C01L 120.6(6) C039 C02P C03Y 121.0(6) F004 C02Q C017 113.6(5) F005 C02Q F004 105.6(6) F005 C02Q C017 113.4(6) F00A C02Q F004 106.1(6) F00A C02Q F005 105.0(6) F00A C02Q C017 112.5(6) O00I C02S C03W 116.8(7) C040 C02S O00I 111.4(7) C040 C02S C03W 131.8(7) C01O C02T H02T 118.5 C01O C02T C04V 123.1(7) C04V C02T H02T 118.5 C01N C02U C04L 119.3(7) C043 C02U C01N 120.8(6) C043 C02U C04L 119.9(6) C02G C02V H02A 108.2 C02G C02V H02D 108.3 H02A C02V H02D 107.4 C056 C02V C02G 116.2(6) C056 C02V H02A 108.3 C056 C02V H02D 108.2 C02D C02W C03E 120.2(6) C030 C02W C02D 120.2(6) C030 C02W C03E 119.6(6) C01Y C02X H02X 118.8 C01Y C02X C03V 122.5(7) C03V C02X H02X 118.7 C01F C02Y H02Y 121.0 C021 C02Y C01F 117.9(6) C021 C02Y H02Y 121.0 N00L C02Z C02B 131.1(6) N00L C02Z C02O 116.9(6) C02O C02Z C02B 112.0(5) C02E C030 H030 120.7 C02W C030 C02E 118.6(6) C02W C030 H030 120.7 C02H C031 H031 107.0 C04D C031 C02H 113.5(6) C04D C031 H031 107.0 C04J C031 C02H 110.9(6) C04J C031 H031 107.0 C04J C031 C04D 111.0(6) C01B C033 H033 107.4 C01B C033 C04Q 113.6(6) C01B C033 C04T 111.4(6) C04Q C033 H033 107.3 C04Q C033 C04T 109.5(7) C04T C033 H033 107.3 C03L C034 C03K 122.0(6) C045 C034 C03K 120.9(7) C045 C034 C03L 117.0(7) Pd01 C035 H035 121.1 C056 C035 Pd01 117.7(6) C056 C035 H035 121.2 C01S C036 H03E 109.4 C01S C036 H03F 109.5 C01S C036 H03G 109.5 H03E C036 H03F 109.5 H03E C036 H03G 109.5 H03F C036 H03G 109.5 C01A C037 H037 118.4 C04A C037 C01A 123.1(6) C04A C037 H037 118.5 C01S C038 H03H 109.5 C01S C038 H03J 109.5 C01S C038 H03L 109.5 H03H C038 H03J 109.5 H03H C038 H03L 109.5 H03J C038 H03L 109.5 C025 C039 H039 120.6 C02P C039 C025 118.8(6) C02P C039 H039 120.6 C02I C03A H03A 120.5 C02I C03A C04B 119.0(7) C04B C03A H03A 120.5 C00N B03B C00T 110.9(5) C00N B03B C010 109.6(5) C00N B03B C01A 108.8(5) C010 B03B C00T 108.0(4) C01A B03B C00T 107.8(5) C01A B03B C010 111.7(5) C03S C03C C028 113.2(6) C04E C03C C028 126.3(6) C04E C03C C03S 120.5(7) C03Q C03D C055 122.9(6) C053 C03D C03Q 117.1(8) C053 C03D C055 119.9(8) F006 C03E F01K 104.4(7) F006 C03E C02W 114.3(6) F01K C03E C02W 113.3(6) F01U C03E F006 107.0(6) F01U C03E F01K 104.8(7) F01U C03E C02W 112.2(7) C01I C03F C049 118.5(6) C05I C03F C01I 119.4(7) C05I C03F C049 122.0(6) C02J C03G C05F 117.2(7) C04I C03G C02J 119.7(7) C04I C03G C05F 123.1(7) F009 C03H F00J 105.0(7) F009 C03H F00Y 106.9(6) F009 C03H C025 114.8(5) F00J C03H C025 112.3(6) F00Y C03H F00J 104.9(6) F00Y C03H C025 112.3(7) C024 C03I H03I 120.7 C024 C03I C047 118.6(7) C047 C03I H03I 120.7 F00C C03J C01F 113.4(6) F00X C03J F00C 104.1(7) F00X C03J C01F 113.8(6) F00X C03J F01Z 106.6(7) F01Z C03J F00C 104.2(6) F01Z C03J C01F 113.9(7) C034 C03K H03K 107.7 C05J C03K C034 111.1(7) C05J C03K H03K 107.7 C05J C03K C05L 111.0(8) C05L C03K C034 111.4(6) C05L C03K H03K 107.7 C034 C03L N00Q 119.7(6) C034 C03L C03M 123.0(6) C03M C03L N00Q 117.3(6) C03L C03M C03N 122.0(6) C04H C03M C03L 116.6(7) C04H C03M C03N 121.3(7) C03M C03N H03N 107.8 C03M C03N C03X 110.5(6) C03M C03N C051 114.2(6) C03X C03N H03N 107.8 C051 C03N H03N 107.7 C051 C03N C03X 108.6(6) C01O C03O H03P 118.4 C046 C03O C01O 123.1(8) C046 C03O H03P 118.4 F02R C03P C01W 113.1(11) F02R C03P F042 105.0(13) F042 C03P C01W 111.0(8) F04M C03P C01W 113.0(9) F04M C03P F02R 107.1(15) F04M C03P F042 107.3(14) F02S C03P C01W 110.2(10) F04N C03P C01W 118.3(8) F04N C03P F02S 100.6(13) F1 C03P C01W 114.2(13) F1 C03P F02S 102.1(17) F1 C03P F04N 109.4(15) C03D C03Q N00L 117.4(6) C03D C03Q C04F 123.6(6) C04F C03Q N00L 118.8(7) F00G C03R F00R 106.0(6) F00G C03R F015 106.4(7) F00G C03R C021 114.4(8) F00R C03R C021 110.6(7) F015 C03R F00R 106.6(9) F015 C03R C021 112.4(6) C03C C03S C02B 113.6(6) C04Z C03S C02B 126.0(6) C04Z C03S C03C 120.4(7) C01O B03T C01Q 111.9(5) C01O B03T C01V 104.4(5) C01O B03T C01Y 113.7(5) C01Q B03T C01V 112.8(5) C01Q B03T C01Y 104.2(5) C01Y B03T C01V 110.1(5) C02X C03V C05D 114.5(9) C04I C03V C02X 119.5(7) C04I C03V C05D 126.0(9) O00D C03W H03M 109.9 O00D C03W H03O 109.9 C02S C03W O00D 109.1(6) C02S C03W H03M 109.9 C02S C03W H03O 109.9 H03M C03W H03O 108.3 C03N C03X H03B 109.4 C03N C03X H03C 109.5 C03N C03X H03D 109.5 H03B C03X H03C 109.5 H03B C03X H03D 109.5 H03C C03X H03D 109.5 F00K C03Y C02P 112.8(7) F00K C03Y F032 105.7(7) F01H C03Y F00K 105.9(8) F01H C03Y C02P 112.4(6) F01H C03Y F032 106.9(8) F032 C03Y C02P 112.6(7) C05O O03Z Pd02 121.2(6) C02S C040 H040 126.8 C02S C040 C059 106.4(8) C059 C040 H040 126.8 Pd02 C041 H041 125.1 C063 C041 Pd02 115.2(10) C063 C041 H041 119.2 C10 C041 Pd02 111.1(8) C02U C043 H043 121.0 C04A C043 C02U 118.1(6) C04A C043 H043 120.9 C034 C045 H045 119.3 C04P C045 C034 121.4(8) C04P C045 H045 119.3 C03O C046 C054 119.8(10) C03O C046 C05A 120.5(8) C05A C046 C054 119.7(9) C03I C047 H047 119.9 C04B C047 C03I 120.2(7) C04B C047 H047 120.0 F007 C049 F01P 105.7(8) F007 C049 F02L 106.7(6) F007 C049 C03F 114.7(5) F01P C049 F02L 107.3(7) F01P C049 C03F 111.6(6) F02L C049 C03F 110.4(8) C037 C04A C05B 119.1(8) C043 C04A C037 120.6(6) C043 C04A C05B 120.3(8) C03A C04B H04B 119.8 C047 C04B C03A 120.7(7) C047 C04B H04B 119.6 C031 C04D H04A 109.4 C031 C04D H04C 109.5 C031 C04D H04D 109.5 H04A C04D H04C 109.5 H04A C04D H04D 109.5 H04C C04D H04D 109.5 C03C C04E H04E 120.2 C03C C04E C04U 119.6(7) C04U C04E H04E 120.2 C03Q C04F C04O 122.2(6) C03Q C04F C057 116.5(8) C057 C04F C04O 121.3(8) C03M C04H H04H 119.7 C04P C04H C03M 120.7(8) C04P C04H H04H 119.6 C03G C04I C03V 120.2(7) C03G C04I H04R 119.9 C03V C04I H04R 119.9 C031 C04J H04F 109.5 C031 C04J H04G 109.5 C031 C04J H04I 109.5 H04F C04J H04G 109.5 H04F C04J H04I 109.5 H04G C04J H04I 109.5 F00U C04L F01J 105.0(7) F00U C04L C02U 113.5(7) F01J C04L C02U 111.9(7) F027 C04L F00U 105.6(8) F027 C04L F01J 106.5(9) F027 C04L C02U 113.6(7) C04F C04O H04O 107.4 C04F C04O C05U 110.9(8) C04F C04O C05X 114.6(8) C05U C04O H04O 107.5 C05X C04O H04O 107.5 C05X C04O C05U 108.7(9) C045 C04P C04H 120.9(7) C045 C04P H04P 119.5 C04H C04P H04P 119.5 C033 C04Q H04J 109.4 C033 C04Q H04K 109.5 C033 C04Q H04L 109.5 H04J C04Q H04K 109.5 H04J C04Q H04L 109.5 H04K C04Q H04L 109.5 F050 C04R C02E 116.8(10) F050 C04R F05C 105.2(18) F050 C04R F05N 110(2) F05C C04R C02E 114.3(12) F05C C04R F05N 101.3(14) F05N C04R C02E 108.3(10) F05O C04R C02E 117.8(11) F05O C04R F05D 105(2) F05O C04R F0 109(2) F05D C04R C02E 109.3(11) F05D C04R F0 101.2(15) F0 C04R C02E 113.5(12) C033 C04T H04M 109.4 C033 C04T H04N 109.5 C033 C04T H04Q 109.4 H04M C04T H04N 109.5 H04M C04T H04Q 109.5 H04N C04T H04Q 109.5 C04E C04U H04U 120.3 C04Y C04U C04E 119.3(8) C04Y C04U H04U 120.4 C02T C04V C05A 118.1(8) C02T C04V C05M 118.4(9) C05A C04V C05M 123.4(9) C01V C04X H04X 119.5 C01V C04X C05Q 121.0(7) C05Q C04X H04X 119.5 C04U C04Y H04Y 119.2 C04U C04Y C04Z 121.4(8) C04Z C04Y H04Y 119.3 C03S C04Z C04Y 118.6(7) C03S C04Z H04Z 120.7 C04Y C04Z H04Z 120.6 C03N C051 H05A 109.5 C03N C051 H05B 109.5 C03N C051 H05C 109.4 H05A C051 H05B 109.5 H05A C051 H05C 109.5 H05B C051 H05C 109.5 O00I C052 H052 124.6 C059 C052 O00I 110.8(8) C059 C052 H052 124.6 C03D C053 H053 119.7 C058 C053 C03D 120.7(9) C058 C053 H053 119.6 F04K C054 C046 117.6(14) F04K C054 F05K 105(2) F04W C054 C046 112.1(12) F04W C054 F04K 113(2) F04W C054 F05K 102(2) F05K C054 C046 106.5(17) F04L C054 C046 111.6(13) F04X C054 C046 116.1(15) F04X C054 F04L 103(2) F05L C054 C046 104.4(14) F05L C054 F04L 115(2) F05L C054 F04X 107(3) C03D C055 H055 107.6 C03D C055 C05T 112.3(9) C03D C055 C061 111.0(8) C05T C055 H055 107.7 C05T C055 C061 110.5(9) C061 C055 H055 107.6 C02V C056 H056 115.0 C035 C056 C02V 130.0(10) C035 C056 H056 115.0 C04F C057 H057 119.8 C058 C057 C04F 120.4(9) C058 C057 H057 119.8 C053 C058 C057 121.7(8) C053 C058 H058 119.2 C057 C058 H058 119.1 C040 C059 H059 127.0 C052 C059 C040 105.9(8) C052 C059 H059 127.0 C046 C05A C04V 119.7(8) C046 C05A H05Y 120.1 C04V C05A H05Y 120.2 F04C C05B C04A 114.3(9) F04C C05B F05P 113.1(14) F04C C05B F05R 109.4(14) F05P C05B C04A 114.4(12) F05P C05B F05R 99.5(11) F05R C05B C04A 104.6(11) F05S C05B C04A 113.7(14) F05S C05B F05Q 95.3(12) F05S C05B F04D 96.1(14) F05Q C05B C04A 107.1(11) F04D C05B C04A 121.4(11) F04D C05B F05Q 119.5(17) F00H C05D F03U 102.0(9) F00H C05D C03V 121.5(8) F03U C05D C03V 102.0(12) F00I C05D C03V 109.4(11) C026 C05E H05S 109.5 C026 C05E H05T 109.4 C026 C05E H05U 109.5 H05S C05E H05T 109.5 H05S C05E H05U 109.5 H05T C05E H05U 109.5 F02K C05F C03G 109.7(11) F02K C05F F05G 110.2(15) C03G C05F F1AA 102.7(11) F05G C05F C03G 117.0(9) F05H C05F F02K 103.8(12) F05H C05F C03G 113.0(13) F05H C05F F05G 102.3(11) F0AA C05F C03G 121.0(11) F0AA C05F F05I 122.7(14) F0AA C05F F1AA 95.2(13) F05I C05F C03G 113.9(9) F05I C05F F1AA 87.8(11) C03F C05I H05Z 120.7 C05Q C05I C03F 118.7(7) C05Q C05I H05Z 120.6 C03K C05J H05D 109.5 C03K C05J H05E 109.4 C03K C05J H05F 109.5 H05D C05J H05E 109.5 H05D C05J H05F 109.5 H05E C05J H05F 109.5 C03K C05L H05G 109.5 C03K C05L H05H 109.5 C03K C05L H05I 109.4 H05G C05L H05H 109.5 H05G C05L H05I 109.5 H05H C05L H05I 109.5 F044 C05M C04V 110.4(9) F044 C05M F05V 116.8(11) F04G C05M F044 121.0(17) F04G C05M C04V 106.1(11) F04G C05M F05V 101.7(12) F05V C05M C04V 98.0(12) F05W C05M C04V 121.4(10) F05W C05M F04H 90.8(12) F05W C05M F2 109.7(17) F04H C05M C04V 113.1(16) F2 C05M C04V 119.9(10) F2 C05M F04H 94.5(12) O03Z C05O O062 130.6(11) O03Z C05O C063 105.0(10) O03Z C05O O1 117.3(12) O03Z C05O C43 137.5(13) O062 C05O C063 123.8(11) O062 C05O C43 87.3(10) C43 C05O C063 37.9(11) C43 C05O O1 100.4(12) C04X C05Q C17 120.7(10) C05I C05Q C04X 121.5(7) C05I C05Q C17 116.9(10) C026 C05S H05V 109.4 C026 C05S H05W 109.5 C026 C05S H05X 109.5 H05V C05S H05W 109.5 H05V C05S H05X 109.5 H05W C05S H05X 109.5 C055 C05T H05J 109.4 C055 C05T H05K 109.5 C055 C05T H05L 109.5 H05J C05T H05K 109.5 H05J C05T H05L 109.5 H05K C05T H05L 109.5 C04O C05U H05M 109.5 C04O C05U H05N 109.4 C04O C05U H05O 109.5 H05M C05U H05N 109.5 H05M C05U H05O 109.5 H05N C05U H05O 109.5 C06C O05W C06D 90(2) C1AA O05W C3 121(3) C04O C05X H05P 109.5 C04O C05X H05Q 109.4 C04O C05X H05R 109.5 H05P C05X H05Q 109.5 H05P C05X H05R 109.5 H05Q C05X H05R 109.5 C06D C060 C06A 130(2) C055 C061 H06A 109.4 C055 C061 H06B 109.5 C055 C061 H06C 109.5 H06A C061 H06B 109.5 H06A C061 H06C 109.5 H06B C061 H06C 109.5 C05O O062 C06B 116.1(12) C43 C063 C041 117(3) C060 C06A C06C 98.2(18) O062 C06B H06D 107.8 O062 C06B H06E 106.9 O062 C06B C06C 119.0(16) H06D C06B H06E 107.0 C06C C06B H06D 107.7 C06C C06B H06E 107.9 O05W C06C C060 79.7(13) O05W C06C C06B 126.7(17) C06A C06C O05W 117.1(18) C06A C06C C060 37.6(10) C06A C06C C06B 116.0(17) C06B C06C C060 152.1(15) C060 C06D O05W 102(2) C05Q C17 F34 95.1(17) F4 C17 C05Q 111.5(19) F4 C17 F34 61.7(17) F2AA C8 F4 87.9(11) F7 C8 F4 138(3) F7 C8 F2AA 119(4) C1 O1 C05O 123.3(13) O1 C1 H1A 109.6 O1 C1 H1B 109.9 H1A C1 H1B 108.4 C1AA C1 O1 108.9(18) C1AA C1 H1A 110.1 C1AA C1 H1B 110.0 O05W C1AA C060 114(2) O05W C1AA C1 144(3) C060 C1AA C1 102(3) O05W C3 C4 102(3) C3 C4 C060 114(3) C05O C43 O062 40.0(7) C063 C43 C05O 92.6(17) C063 C43 O062 130.9(19) C10 C43 C05O 92.3(19) C041 C10 H10A 107.7 C041 C10 H10B 108.4 C43 C10 C041 112.7(19) C43 C10 H10A 100.0 C43 C10 H10B 119.6 H10A C10 H10B 107.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pd01 O003 2.054(4) Pd01 N008 2.149(4) Pd01 N00B 2.043(5) Pd01 C035 2.016(6) Pd02 N00L 2.175(5) Pd02 N00Q 2.033(5) Pd02 O03Z 2.056(6) Pd02 C041 2.011(7) O003 C02G 1.213(7) F004 C02Q 1.342(7) F005 C02Q 1.339(8) F006 C03E 1.307(8) F007 C049 1.311(9) N008 C00F 1.273(7) N008 C00V 1.444(7) F009 C03H 1.304(8) F00A C02Q 1.326(8) N00B C00E 1.284(7) N00B C01R 1.443(7) F00C C03J 1.332(9) O00D C02G 1.322(7) O00D C03W 1.494(8) C00E C00F 1.484(7) C00E C013 1.523(7) C00F C016 1.538(7) F00G C03R 1.310(9) F00H C05D 1.204(17) O00I C02S 1.359(8) O00I C052 1.373(11) F00J C03H 1.335(8) F00K C03Y 1.303(9) N00L C02Z 1.284(8) N00L C03Q 1.457(8) C00M C00S 1.390(7) C00M C013 1.531(8) C00M C01G 1.394(8) C00N C01E 1.398(8) C00N C02D 1.395(8) C00N B03B 1.633(9) C00O H00O 0.9300 C00O C00T 1.391(8) C00O C01W 1.396(8) C00P H00P 0.9300 C00P C011 1.379(9) C00P C014 1.394(8) N00Q C02O 1.282(8) N00Q C03L 1.448(8) F00R C03R 1.321(10) C00S C016 1.516(7) C00S C01C 1.396(8) C00T C00Z 1.407(8) C00T B03B 1.658(8) F00U C04L 1.320(9) C00V C014 1.397(8) C00V C01X 1.400(8) C00W H00W 0.9300 C00W C010 1.399(8) C00W C025 1.399(8) F00X C03J 1.317(8) F00Y C03H 1.325(9) C00Z H00Z 0.9300 C00Z C017 1.389(8) C010 C01L 1.404(8) C010 B03B 1.644(8) C011 H011 0.9300 C011 C01D 1.369(10) C012 H012 0.9300 C012 C017 1.381(8) C012 C01W 1.371(8) C013 H013 0.9800 C013 C018 1.528(8) C014 C01S 1.522(8) F015 C03R 1.317(10) C016 H016 0.9800 C016 C019 1.531(7) C017 C02Q 1.486(8) C018 C019 1.391(7) C018 C02N 1.384(8) C019 C022 1.391(8) C01A C01N 1.396(8) C01A C037 1.393(8) C01A B03B 1.644(9) C01B C01R 1.424(9) C01B C01T 1.406(8) C01B C033 1.502(9) C01C H01C 0.9300 C01C C020 1.396(8) C01D H01D 0.9300 C01D C01X 1.397(8) C01E H01E 0.9300 C01E C02E 1.387(9) C01F C02A 1.386(8) C01F C02Y 1.380(9) C01F C03J 1.487(10) C01G H01G 0.9300 C01G C01M 1.378(9) F01H C03Y 1.294(10) C01I H01I 0.9300 C01I C01V 1.372(8) C01I C03F 1.392(8) F01J C04L 1.338(10) F01K C03E 1.319(8) C01L H01L 0.9300 C01L C02P 1.406(9) C01M H01M 0.9300 C01M C020 1.372(8) C01N H01N 0.9300 C01N C02U 1.380(9) C01O C02T 1.385(9) C01O C03O 1.403(9) C01O B03T 1.617(10) F01P C049 1.331(10) C01Q C02A 1.390(9) C01Q C02F 1.414(8) C01Q B03T 1.651(9) C01R C02H 1.396(8) C01S H01S 0.9800 C01S C036 1.530(9) C01S C038 1.528(8) C01T H01T 0.9300 C01T C023 1.377(10) F01U C03E 1.301(8) C01V B03T 1.652(8) C01V C04X 1.388(9) C01W C03P 1.491(9) C01X C026 1.521(9) C01Y C02J 1.411(9) C01Y C02X 1.379(8) C01Y B03T 1.652(9) F01Z C03J 1.326(8) C020 H020 0.9300 C021 C02F 1.382(9) C021 C02Y 1.375(10) C021 C03R 1.513(10) C022 H022 0.9300 C022 C02C 1.384(8) C023 H023 0.9300 C023 C029 1.373(10) C024 C028 1.531(9) C024 C02I 1.386(9) C024 C03I 1.374(9) C025 C039 1.384(9) C025 C03H 1.489(9) C026 H026 0.9800 C026 C05E 1.506(11) C026 C05S 1.510(12) F027 C04L 1.284(10) C028 H028 0.9800 C028 C02O 1.519(9) C028 C03C 1.528(11) C029 H029 0.9300 C029 C02H 1.388(8) C02A H02E 0.9300 C02B H02B 0.9800 C02B C02I 1.522(9) C02B C02Z 1.512(9) C02B C03S 1.540(10) C02C H02C 0.9300 C02C C02M 1.374(9) C02D H02G 0.9300 C02D C02W 1.392(8) C02E C030 1.398(9) C02E C04R 1.474(10) C02F H02F 0.9300 C02G C02V 1.458(9) C02H C031 1.539(9) C02I C03A 1.381(10) C02J H02J 0.9300 C02J C03G 1.396(9) F02K C05F 1.36(2) F02L C049 1.334(10) C02M H02M 0.9300 C02M C02N 1.412(9) C02N H02N 0.9300 C02O C02Z 1.482(8) C02P C039 1.382(9) C02P C03Y 1.499(10) F02R C03P 1.300(18) C02S C03W 1.472(10) C02S C040 1.331(11) C02T H02T 0.9300 C02T C04V 1.403(10) C02U C043 1.378(10) C02U C04L 1.489(11) C02V H02A 0.9700 C02V H02D 0.9700 C02V C056 1.443(11) C02W C030 1.382(9) C02W C03E 1.494(10) C02X H02X 0.9300 C02X C03V 1.393(9) C02Y H02Y 0.9300 C030 H030 0.9300 C031 H031 0.9800 C031 C04D 1.529(10) C031 C04J 1.524(10) F032 C03Y 1.307(9) C033 H033 0.9800 C033 C04Q 1.527(10) C033 C04T 1.528(11) C034 C03K 1.533(10) C034 C03L 1.398(9) C034 C045 1.383(9) C035 H035 0.9300 C035 C056 1.347(11) C036 H03E 0.9600 C036 H03F 0.9600 C036 H03G 0.9600 C037 H037 0.9300 C037 C04A 1.384(9) C038 H03H 0.9600 C038 H03J 0.9600 C038 H03L 0.9600 C039 H039 0.9300 C03A H03A 0.9300 C03A C04B 1.389(11) C03C C03S 1.399(9) C03C C04E 1.379(10) C03D C03Q 1.390(11) C03D C053 1.388(11) C03D C055 1.509(12) C03F C049 1.497(10) C03F C05I 1.366(11) C03G C04I 1.374(11) C03G C05F 1.515(13) C03I H03I 0.9300 C03I C047 1.403(10) C03K H03K 0.9800 C03K C05J 1.506(12) C03K C05L 1.521(11) C03L C03M 1.411(10) C03M C03N 1.515(10) C03M C04H 1.392(9) C03N H03N 0.9800 C03N C03X 1.544(10) C03N C051 1.528(10) C03O H03P 0.9300 C03O C046 1.365(11) C03P F042 1.335(16) C03P F04M 1.269(14) C03P F02S 1.381(19) C03P F04N 1.284(14) C03P F1 1.28(2) C03Q C04F 1.396(10) C03S C04Z 1.367(10) F03U C05D 1.460(14) C03V C04I 1.380(11) C03V C05D 1.522(15) C03W H03M 0.9700 C03W H03O 0.9700 C03X H03B 0.9600 C03X H03C 0.9600 C03X H03D 0.9600 O03Z C05O 1.220(12) C040 H040 0.9300 C040 C059 1.433(12) C041 H041 0.9300 C041 C063 1.38(3) C041 C10 1.457(15) C043 H043 0.9300 C043 C04A 1.373(10) F044 C05M 1.31(2) C045 H045 0.9300 C045 C04P 1.369(12) C046 C054 1.515(13) C046 C05A 1.366(13) C047 H047 0.9300 C047 C04B 1.383(11) C04A C05B 1.487(13) C04B H04B 0.9300 F04C C05B 1.272(18) C04D H04A 0.9600 C04D H04C 0.9600 C04D H04D 0.9600 C04E H04E 0.9300 C04E C04U 1.393(12) C04F C04O 1.505(12) C04F C057 1.403(11) F04G C05M 1.31(2) C04H H04H 0.9300 C04H C04P 1.383(12) C04I H04R 0.9300 C04J H04F 0.9600 C04J H04G 0.9600 C04J H04I 0.9600 F04K C054 1.32(3) C04O H04O 0.9800 C04O C05U 1.515(14) C04O C05X 1.509(12) C04P H04P 0.9300 C04Q H04J 0.9600 C04Q H04K 0.9600 C04Q H04L 0.9600 C04R F050 1.227(19) C04R F05C 1.35(2) C04R F05N 1.359(16) C04R F05O 1.224(18) C04R F05D 1.35(2) C04R F0 1.35(2) C04T H04M 0.9600 C04T H04N 0.9600 C04T H04Q 0.9600 C04U H04U 0.9300 C04U C04Y 1.378(11) C04V C05A 1.413(13) C04V C05M 1.495(15) F04W C054 1.16(2) C04X H04X 0.9300 C04X C05Q 1.393(10) C04Y H04Y 0.9300 C04Y C04Z 1.404(12) C04Z H04Z 0.9300 C051 H05A 0.9600 C051 H05B 0.9600 C051 H05C 0.9600 C052 H052 0.9300 C052 C059 1.339(13) C053 H053 0.9300 C053 C058 1.366(14) C054 F05K 1.42(3) C054 F04L 1.37(3) C054 F04X 1.28(2) C054 F05L 1.22(3) C055 H055 0.9800 C055 C05T 1.519(14) C055 C061 1.525(13) C056 H056 0.9300 C057 H057 0.9300 C057 C058 1.367(14) C058 H058 0.9300 C059 H059 0.9300 C05A H05Y 0.9300 C05B F05P 1.355(17) C05B F05R 1.42(2) C05B F05S 1.32(2) C05B F05Q 1.40(3) C05B F04D 1.33(2) C05D F00I 1.257(12) C05E H05S 0.9600 C05E H05T 0.9600 C05E H05U 0.9600 C05F F05G 1.392(18) C05F F05H 1.302(17) C05F F0AA 1.21(2) C05F F05I 1.258(15) C05F F1AA 1.55(2) C05I H05Z 0.9300 C05I C05Q 1.360(12) C05J H05D 0.9600 C05J H05E 0.9600 C05J H05F 0.9600 C05L H05G 0.9600 C05L H05H 0.9600 C05L H05I 0.9600 C05M F05V 1.48(2) C05M F05W 1.253(19) C05M F04H 1.39(2) C05M F2 1.34(2) C05O O062 1.281(15) C05O C063 2.085(17) C05O O1 1.55(2) C05O C43 1.59(2) C05Q C17 1.462(18) C05S H05V 0.9600 C05S H05W 0.9600 C05S H05X 0.9600 C05T H05J 0.9600 C05T H05K 0.9600 C05T H05L 0.9600 C05U H05M 0.9600 C05U H05N 0.9600 C05U H05O 0.9600 O05W C06C 1.44(2) O05W C06D 1.65(3) O05W C1AA 1.11(3) O05W C3 1.23(3) C05X H05P 0.9600 C05X H05Q 0.9600 C05X H05R 0.9600 C060 C06A 1.19(2) C060 C06D 1.14(4) C060 C1AA 1.49(3) C061 H06A 0.9600 C061 H06B 0.9600 C061 H06C 0.9600 O062 C06B 1.38(2) C063 C43 1.28(3) C06A C06C 1.36(2) C06B H06D 0.9700 C06B H06E 0.9700 C06B C06C 1.45(2) F4 C17 1.30(3) F4 C8 1.65(3) F2AA C8 1.61(3) C17 F34 1.78(4) C8 F7 0.798(19) O1 C1 1.58(3) C1 H1A 0.9700 C1 H1B 0.9700 C1 C1AA 1.50(3) C3 C4 1.31(4) C43 C10 1.26(3) C10 H10A 0.9700 C10 H10B 0.9700 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 Pd01 O003 C02G O00D 176.5(4) Pd01 O003 C02G C02V -5.3(10) Pd01 N008 C00F C00E 4.1(5) Pd01 N008 C00F C016 -176.4(4) Pd01 N008 C00V C014 98.3(5) Pd01 N008 C00V C01X -77.2(6) Pd01 N00B C00E C00F 0.2(6) Pd01 N00B C00E C013 -179.8(4) Pd01 N00B C01R C01B 75.2(6) Pd01 N00B C01R C02H -101.3(6) Pd01 C035 C056 C02V -40.0(19) Pd02 N00L C02Z C02B -177.4(6) Pd02 N00L C02Z C02O -0.2(7) Pd02 N00L C03Q C03D 70.0(8) Pd02 N00L C03Q C04F -104.0(7) Pd02 N00Q C02O C028 -177.9(6) Pd02 N00Q C02O C02Z 9.0(8) Pd02 N00Q C03L C034 76.9(7) Pd02 N00Q C03L C03M -99.8(6) Pd02 O03Z C05O O062 154.9(15) Pd02 O03Z C05O C063 -16.1(15) Pd02 O03Z C05O O1 -142.2(10) Pd02 O03Z C05O C43 7(3) Pd02 C041 C063 C43 -89(2) Pd02 C041 C10 C43 95.6(17) O003 C02G C02V C056 -11.6(13) N008 C00F C016 C00S 126.5(6) N008 C00F C016 C019 -121.6(6) N008 C00V C014 C00P -176.0(5) N008 C00V C014 C01S -0.3(8) N008 C00V C01X C01D 176.8(5) N008 C00V C01X C026 -2.7(8) N00B C00E C00F N008 -3.1(7) N00B C00E C00F C016 177.3(4) N00B C00E C013 C00M -122.5(6) N00B C00E C013 C018 125.6(6) N00B C01R C02H C029 176.9(5) N00B C01R C02H C031 0.8(8) O00D C02G C02V C056 166.7(9) C00E N00B C01R C01B -104.3(6) C00E N00B C01R C02H 79.2(7) C00E C00F C016 C00S -53.9(5) C00E C00F C016 C019 57.9(5) C00E C013 C018 C019 57.7(6) C00E C013 C018 C02N -124.9(6) C00F N008 C00V C014 -77.6(7) C00F N008 C00V C01X 106.9(6) C00F C00E C013 C00M 57.5(5) C00F C00E C013 C018 -54.4(5) C00F C016 C019 C018 -57.1(6) C00F C016 C019 C022 125.5(6) O00I C02S C03W O00D -63.9(7) O00I C02S C040 C059 -0.6(9) O00I C052 C059 C040 -1.4(10) N00L C03Q C04F C04O -4.2(11) N00L C03Q C04F C057 175.4(7) C00M C00S C016 C00F 56.9(5) C00M C00S C016 C019 -52.8(6) C00M C00S C01C C020 0.0(8) C00M C013 C018 C019 -52.6(6) C00M C013 C018 C02N 124.7(6) C00M C01G C01M C020 0.3(9) C00N C01E C02E C030 -0.1(9) C00N C01E C02E C04R 179.8(7) C00N C02D C02W C030 -1.2(9) C00N C02D C02W C03E 176.6(6) C00O C00T C00Z C017 2.0(8) C00O C00T B03B C00N 147.7(5) C00O C00T B03B C010 27.6(7) C00O C00T B03B C01A -93.3(6) C00O C01W C03P F02R 174.8(12) C00O C01W C03P F042 57.1(16) C00O C01W C03P F04M -63.4(19) C00O C01W C03P F02S -108.6(16) C00O C01W C03P F04N 6.4(18) C00O C01W C03P F1 137.3(19) C00P C011 C01D C01X -0.7(10) C00P C014 C01S C036 -22.8(8) C00P C014 C01S C038 102.6(6) N00Q C02O C02Z N00L -5.9(9) N00Q C02O C02Z C02B 171.8(6) N00Q C03L C03M C03N 5.6(9) N00Q C03L C03M C04H -177.2(6) C00S C00M C013 C00E -57.2(6) C00S C00M C013 C018 53.6(6) C00S C00M C01G C01M 0.7(8) C00S C016 C019 C018 53.6(6) C00S C016 C019 C022 -123.8(6) C00S C01C C020 C01M 1.0(9) C00T C00O C01W C012 0.4(9) C00T C00O C01W C03P 179.1(6) C00T C00Z C017 C012 -1.4(9) C00T C00Z C017 C02Q 180.0(6) C00V N008 C00F C00E -179.5(4) C00V N008 C00F C016 0.0(8) C00V C014 C01S C036 161.6(6) C00V C014 C01S C038 -73.0(7) C00V C01X C026 C05E 132.8(8) C00V C01X C026 C05S -102.6(8) C00W C010 C01L C02P -4.3(8) C00W C010 B03B C00N -18.1(7) C00W C010 B03B C00T 102.8(6) C00W C010 B03B C01A -138.7(5) C00W C025 C039 C02P -2.6(9) C00W C025 C03H F009 -11.3(9) C00W C025 C03H F00J 108.5(7) C00W C025 C03H F00Y -133.6(6) C00Z C00T B03B C00N -39.2(7) C00Z C00T B03B C010 -159.3(5) C00Z C00T B03B C01A 79.8(6) C00Z C017 C02Q F004 -164.6(6) C00Z C017 C02Q F005 -44.1(8) C00Z C017 C02Q F00A 74.9(8) C010 C00W C025 C039 0.4(9) C010 C00W C025 C03H 178.5(6) C010 C01L C02P C039 2.3(9) C010 C01L C02P C03Y -173.2(6) C011 C00P C014 C00V -0.6(8) C011 C00P C014 C01S -176.3(6) C011 C01D C01X C00V -0.6(9) C011 C01D C01X C026 178.9(6) C012 C017 C02Q F004 16.8(9) C012 C017 C02Q F005 137.3(6) C012 C017 C02Q F00A -103.7(7) C012 C01W C03P F02R -6.5(15) C012 C01W C03P F042 -124.2(15) C012 C01W C03P F04M 115.3(18) C012 C01W C03P F02S 70.2(17) C012 C01W C03P F04N -174.9(16) C012 C01W C03P F1 -44(2) C013 C00E C00F N008 176.9(4) C013 C00E C00F C016 -2.7(6) C013 C00M C00S C016 -0.7(6) C013 C00M C00S C01C -179.6(5) C013 C00M C01G C01M 179.3(5) C013 C018 C019 C016 -0.6(7) C013 C018 C019 C022 176.9(5) C013 C018 C02N C02M -176.5(5) C014 C00P C011 C01D 1.3(10) C014 C00V C01X C01D 1.4(9) C014 C00V C01X C026 -178.1(6) C016 C00S C01C C020 -178.7(5) C016 C019 C022 C02C 177.4(6) C017 C012 C01W C00O 0.4(9) C017 C012 C01W C03P -178.3(6) C018 C019 C022 C02C 0.2(9) C019 C018 C02N C02M 0.7(9) C019 C022 C02C C02M 0.2(10) C01A C01N C02U C043 -0.6(10) C01A C01N C02U C04L 179.6(7) C01A C037 C04A C043 -1.5(12) C01A C037 C04A C05B 177.5(9) C01B C01R C02H C029 0.7(9) C01B C01R C02H C031 -175.5(6) C01B C01T C023 C029 0.8(10) C01C C00S C016 C00F -124.3(6) C01C C00S C016 C019 126.0(6) C01D C01X C026 C05E -46.7(10) C01D C01X C026 C05S 77.9(9) C01E C00N C02D C02W 0.5(8) C01E C00N B03B C00T 140.4(5) C01E C00N B03B C010 -100.5(6) C01E C00N B03B C01A 21.9(7) C01E C02E C030 C02W -0.5(9) C01E C02E C04R F050 -30(3) C01E C02E C04R F05C -153.8(16) C01E C02E C04R F05N 94.1(17) C01E C02E C04R F05O 150(3) C01E C02E C04R F05D -90(2) C01E C02E C04R F0 21.9(19) C01G C00M C00S C016 178.0(5) C01G C00M C00S C01C -0.8(8) C01G C00M C013 C00E 124.2(5) C01G C00M C013 C018 -125.0(6) C01G C01M C020 C01C -1.1(9) C01I C01V B03T C01O 102.4(7) C01I C01V B03T C01Q -19.3(9) C01I C01V B03T C01Y -135.2(6) C01I C01V C04X C05Q 2.0(14) C01I C03F C049 F007 32.5(10) C01I C03F C049 F01P -87.6(8) C01I C03F C049 F02L 153.1(6) C01I C03F C05I C05Q -0.4(13) C01L C010 B03B C00N 169.0(5) C01L C010 B03B C00T -70.1(7) C01L C010 B03B C01A 48.4(7) C01L C02P C039 C025 1.3(9) C01L C02P C03Y F00K -50.2(9) C01L C02P C03Y F01H 69.5(10) C01L C02P C03Y F032 -169.7(7) C01N C01A C037 C04A 1.0(10) C01N C01A B03B C00N 76.0(7) C01N C01A B03B C00T -44.3(7) C01N C01A B03B C010 -162.9(5) C01N C02U C043 C04A 0.1(10) C01N C02U C04L F00U 175.0(7) C01N C02U C04L F01J -66.3(9) C01N C02U C04L F027 54.3(11) C01O C02T C04V C05A 0.3(10) C01O C02T C04V C05M 176.1(8) C01O C03O C046 C054 177.6(7) C01O C03O C046 C05A -0.6(11) C01R N00B C00E C00F 179.7(5) C01R N00B C00E C013 -0.3(9) C01R C01B C01T C023 1.0(9) C01R C01B C033 C04Q -139.7(7) C01R C01B C033 C04T 96.0(8) C01R C02H C031 C04D -157.0(6) C01R C02H C031 C04J 77.2(7) C01T C01B C01R N00B -178.1(5) C01T C01B C01R C02H -1.7(9) C01T C01B C033 C04Q 39.2(9) C01T C01B C033 C04T -85.0(8) C01T C023 C029 C02H -1.9(10) C01V C01I C03F C049 -179.3(6) C01V C01I C03F C05I 2.5(10) C01V C04X C05Q C05I -0.1(19) C01V C04X C05Q C17 168.9(18) C01W C00O C00T C00Z -1.5(8) C01W C00O C00T B03B 172.1(5) C01W C012 C017 C00Z 0.1(9) C01W C012 C017 C02Q 178.7(6) C01X C00V C014 C00P -0.8(8) C01X C00V C014 C01S 174.9(5) C01Y C02J C03G C04I 0.3(11) C01Y C02J C03G C05F -178.3(8) C01Y C02X C03V C04I 1.7(10) C01Y C02X C03V C05D -176.3(7) C022 C02C C02M C02N -0.1(10) C023 C029 C02H C01R 1.2(9) C023 C029 C02H C031 177.3(6) C024 C028 C02O N00Q 131.7(7) C024 C028 C02O C02Z -54.8(7) C024 C028 C03C C03S 53.4(7) C024 C028 C03C C04E -125.7(7) C024 C02I C03A C04B -1.2(11) C024 C03I C047 C04B 0.5(12) C025 C00W C010 C01L 3.0(8) C025 C00W C010 B03B -170.3(5) C028 C024 C02I C02B -1.2(9) C028 C024 C02I C03A -180.0(7) C028 C024 C03I C047 -179.4(7) C028 C02O C02Z N00L 179.8(6) C028 C02O C02Z C02B -2.4(8) C028 C03C C03S C02B 0.1(7) C028 C03C C03S C04Z 179.5(6) C028 C03C C04E C04U 179.9(7) C029 C02H C031 C04D 27.0(9) C029 C02H C031 C04J -98.8(7) C02A C01F C02Y C021 1.1(9) C02A C01F C03J F00C -50.5(8) C02A C01F C03J F00X 68.2(9) C02A C01F C03J F01Z -169.5(6) C02A C01Q C02F C021 2.5(8) C02A C01Q B03T C01O -155.6(5) C02A C01Q B03T C01V -38.3(8) C02A C01Q B03T C01Y 81.1(6) C02B C02I C03A C04B -179.7(7) C02B C03S C04Z C04Y -179.2(6) C02C C02M C02N C018 -0.3(9) C02D C00N C01E C02E 0.1(8) C02D C00N B03B C00T -43.2(7) C02D C00N B03B C010 75.9(6) C02D C00N B03B C01A -161.7(5) C02D C02W C030 C02E 1.1(9) C02D C02W C03E F006 30.2(9) C02D C02W C03E F01K 149.7(7) C02D C02W C03E F01U -91.9(8) C02F C01Q C02A C01F -2.1(8) C02F C01Q B03T C01O 29.2(7) C02F C01Q B03T C01V 146.5(5) C02F C01Q B03T C01Y -94.1(6) C02F C021 C02Y C01F -0.6(9) C02F C021 C03R F00G 156.9(7) C02F C021 C03R F00R -83.6(9) C02F C021 C03R F015 35.4(10) C02G O00D C03W C02S -117.1(7) C02G C02V C056 C035 38.5(19) C02I C024 C028 C02O 57.9(7) C02I C024 C028 C03C -53.1(7) C02I C024 C03I C047 -1.6(11) C02I C02B C02Z N00L -124.8(8) C02I C02B C02Z C02O 57.8(7) C02I C02B C03S C03C -53.5(7) C02I C02B C03S C04Z 127.2(7) C02I C03A C04B C047 0.1(12) C02J C01Y C02X C03V -2.1(9) C02J C01Y B03T C01O 146.5(5) C02J C01Y B03T C01Q -91.4(6) C02J C01Y B03T C01V 29.8(7) C02J C03G C04I C03V -0.7(12) C02J C03G C05F F02K 151.2(13) C02J C03G C05F F05G 24.8(14) C02J C03G C05F F05H -93.5(13) C02J C03G C05F F0AA 127.7(15) C02J C03G C05F F05I -34.9(17) C02J C03G C05F F1AA -128.2(8) C02N C018 C019 C016 -178.1(5) C02N C018 C019 C022 -0.6(8) C02O N00Q C03L C034 -103.5(8) C02O N00Q C03L C03M 79.8(8) C02O C028 C03C C03S -57.8(7) C02O C028 C03C C04E 123.0(7) C02S O00I C052 C059 1.0(9) C02S C040 C059 C052 1.2(10) C02T C01O C03O C046 2.3(9) C02T C01O B03T C01Q -144.6(6) C02T C01O B03T C01V 93.2(6) C02T C01O B03T C01Y -26.9(8) C02T C04V C05A C046 1.5(11) C02T C04V C05M F044 -82.3(12) C02T C04V C05M F04G 50.5(16) C02T C04V C05M F05V 155.1(8) C02T C04V C05M F05W -125.2(16) C02T C04V C05M F04H 128.7(10) C02T C04V C05M F2 18.6(19) C02U C043 C04A C037 0.9(11) C02U C043 C04A C05B -178.1(9) C02X C01Y C02J C03G 1.1(9) C02X C01Y B03T C01O -40.2(8) C02X C01Y B03T C01Q 81.9(7) C02X C01Y B03T C01V -156.9(6) C02X C03V C04I C03G -0.2(11) C02X C03V C05D F00H -29.6(16) C02X C03V C05D F03U -141.9(8) C02X C03V C05D F00I 120.4(11) C02Y C01F C02A C01Q 0.3(9) C02Y C01F C03J F00C 132.8(7) C02Y C01F C03J F00X -108.5(8) C02Y C01F C03J F01Z 13.9(9) C02Y C021 C02F C01Q -1.2(10) C02Y C021 C03R F00G -23.2(10) C02Y C021 C03R F00R 96.4(9) C02Y C021 C03R F015 -144.6(7) C02Z N00L C03Q C03D -99.1(8) C02Z N00L C03Q C04F 86.9(8) C02Z C02B C02I C024 -57.0(8) C02Z C02B C02I C03A 121.6(8) C02Z C02B C03S C03C 57.0(7) C02Z C02B C03S C04Z -122.3(7) C030 C02E C04R F050 150(3) C030 C02E C04R F05C 26.1(18) C030 C02E C04R F05N -85.9(18) C030 C02E C04R F05O -30(4) C030 C02E C04R F05D 90(2) C030 C02E C04R F0 -158.2(17) C030 C02W C03E F006 -152.1(6) C030 C02W C03E F01K -32.6(10) C030 C02W C03E F01U 85.8(8) C033 C01B C01R N00B 0.9(8) C033 C01B C01R C02H 177.3(6) C033 C01B C01T C023 -178.0(6) C034 C03L C03M C03N -171.0(6) C034 C03L C03M C04H 6.2(10) C034 C045 C04P C04H 2.6(13) C037 C01A C01N C02U 0.1(9) C037 C01A B03B C00N -99.5(7) C037 C01A B03B C00T 140.2(6) C037 C01A B03B C010 21.6(8) C037 C04A C05B F04C -38.2(17) C037 C04A C05B F05P -170.9(13) C037 C04A C05B F05R 81.4(13) C037 C04A C05B F05S 124.1(14) C037 C04A C05B F05Q -131.9(12) C037 C04A C05B F04D 10(2) C039 C025 C03H F009 166.9(6) C039 C025 C03H F00J -73.3(8) C039 C025 C03H F00Y 44.6(8) C039 C02P C03Y F00K 134.3(7) C039 C02P C03Y F01H -106.0(9) C039 C02P C03Y F032 14.8(11) B03B C00N C01E C02E 176.8(6) B03B C00N C02D C02W -176.2(5) B03B C00T C00Z C017 -171.6(5) B03B C010 C01L C02P 169.2(5) B03B C01A C01N C02U -175.9(6) B03B C01A C037 C04A 176.8(7) C03C C028 C02O N00Q -114.9(7) C03C C028 C02O C02Z 58.6(7) C03C C03S C04Z C04Y 1.5(10) C03C C04E C04U C04Y -0.5(12) C03D C03Q C04F C04O -177.8(8) C03D C03Q C04F C057 1.8(11) C03D C053 C058 C057 0.2(15) C03E C02W C030 C02E -176.6(6) C03F C01I C01V B03T -179.0(6) C03F C01I C01V C04X -3.3(10) C03F C05I C05Q C04X -0.8(18) C03F C05I C05Q C17 -170.2(17) C03H C025 C039 C02P 179.2(6) C03I C024 C028 C02O -124.1(7) C03I C024 C028 C03C 124.9(7) C03I C024 C02I C02B -179.3(7) C03I C024 C02I C03A 2.0(11) C03I C047 C04B C03A 0.3(13) C03J C01F C02A C01Q -176.3(6) C03J C01F C02Y C021 177.7(6) C03K C034 C03L N00Q 0.5(10) C03K C034 C03L C03M 177.0(6) C03K C034 C045 C04P 178.5(8) C03L N00Q C02O C028 2.5(11) C03L N00Q C02O C02Z -170.7(6) C03L C034 C03K C05J 92.8(9) C03L C034 C03K C05L -142.8(7) C03L C034 C045 C04P 1.4(11) C03L C03M C03N C03X 78.0(8) C03L C03M C03N C051 -159.2(6) C03L C03M C04H C04P -1.9(11) C03M C04H C04P C045 -2.3(13) C03N C03M C04H C04P 175.3(7) C03O C01O C02T C04V -2.1(9) C03O C01O B03T C01Q 41.8(7) C03O C01O B03T C01V -80.4(6) C03O C01O B03T C01Y 159.6(5) C03O C046 C054 F04K -44(3) C03O C046 C054 F04W 89(3) C03O C046 C054 F05K -161(2) C03O C046 C054 F04L 41(2) C03O C046 C054 F04X 158(3) C03O C046 C054 F05L -84(2) C03O C046 C05A C04V -1.3(11) C03Q N00L C02Z C02B -6.6(11) C03Q N00L C02Z C02O 170.6(6) C03Q C03D C053 C058 0.2(13) C03Q C03D C055 C05T 125.4(9) C03Q C03D C055 C061 -110.4(9) C03Q C04F C04O C05U 89.7(10) C03Q C04F C04O C05X -146.8(9) C03Q C04F C057 C058 -1.3(12) C03R C021 C02F C01Q 178.7(6) C03R C021 C02Y C01F 179.4(6) C03S C02B C02I C024 54.3(7) C03S C02B C02I C03A -127.1(8) C03S C02B C02Z N00L 122.8(8) C03S C02B C02Z C02O -54.5(7) C03S C03C C04E C04U 0.8(10) B03T C01O C02T C04V -175.9(6) B03T C01O C03O C046 176.4(6) B03T C01Q C02A C01F -177.4(5) B03T C01Q C02F C021 178.0(5) B03T C01V C04X C05Q 178.1(10) B03T C01Y C02J C03G 174.9(6) B03T C01Y C02X C03V -175.6(6) C03W O00D C02G O003 -2.5(10) C03W O00D C02G C02V 179.0(6) C03W C02S C040 C059 178.6(7) C03Y C02P C039 C025 176.7(7) O03Z C05O O062 C06B 10(3) O03Z C05O O1 C1 11(2) O03Z C05O C43 O062 156(3) O03Z C05O C43 C063 -39(3) O03Z C05O C43 C10 29(3) C040 C02S C03W O00D 116.9(9) C041 C063 C43 C05O 78(2) C041 C063 C43 O062 91(3) C043 C02U C04L F00U -4.7(11) C043 C02U C04L F01J 114.0(8) C043 C02U C04L F027 -125.4(9) C043 C04A C05B F04C 140.8(12) C043 C04A C05B F05P 8.2(19) C043 C04A C05B F05R -99.6(11) C043 C04A C05B F05S -56.9(17) C043 C04A C05B F05Q 47.1(16) C043 C04A C05B F04D -170.6(17) C045 C034 C03K C05J -84.1(9) C045 C034 C03K C05L 40.3(10) C045 C034 C03L N00Q 177.5(6) C045 C034 C03L C03M -5.9(10) C049 C03F C05I C05Q -178.4(9) C04E C03C C03S C02B 179.3(6) C04E C03C C03S C04Z -1.3(10) C04E C04U C04Y C04Z 0.6(12) C04F C057 C058 C053 0.4(15) C04H C03M C03N C03X -99.0(8) C04H C03M C03N C051 23.8(10) C04I C03G C05F F02K -27.3(18) C04I C03G C05F F05G -153.6(10) C04I C03G C05F F05H 88.0(12) C04I C03G C05F F0AA -51(2) C04I C03G C05F F05I 146.6(14) C04I C03G C05F F1AA 53.3(11) C04I C03V C05D F00H 152.6(12) C04I C03V C05D F03U 40.3(12) C04I C03V C05D F00I -57.4(14) C04L C02U C043 C04A 179.9(7) C04O C04F C057 C058 178.3(9) C04R C02E C030 C02W 179.5(7) C04U C04Y C04Z C03S -1.1(11) C04X C01V B03T C01O -73.2(8) C04X C01V B03T C01Q 165.1(7) C04X C01V B03T C01Y 49.2(9) C04X C05Q C17 F4 123.2(15) C04X C05Q C17 F34 62(2) C052 O00I C02S C03W -179.5(6) C052 O00I C02S C040 -0.2(8) C053 C03D C03Q N00L -175.0(7) C053 C03D C03Q C04F -1.3(11) C053 C03D C055 C05T -52.2(11) C053 C03D C055 C061 72.0(11) C054 C046 C05A C04V -179.5(8) C055 C03D C03Q N00L 7.3(11) C055 C03D C03Q C04F -179.0(7) C055 C03D C053 C058 178.0(9) C057 C04F C04O C05U -89.9(10) C057 C04F C04O C05X 33.6(13) C05A C046 C054 F04K 134(2) C05A C046 C054 F04W -93(4) C05A C046 C054 F05K 17(2) C05A C046 C054 F04L -141.1(18) C05A C046 C054 F04X -24(3) C05A C046 C054 F05L 94(2) C05A C04V C05M F044 93.3(14) C05A C04V C05M F04G -133.9(13) C05A C04V C05M F05V -29.3(12) C05A C04V C05M F05W 50(2) C05A C04V C05M F04H -55.7(13) C05A C04V C05M F2 -165.8(13) C05D C03V C04I C03G 177.5(9) C05F C03G C04I C03V 177.7(9) C05I C03F C049 F007 -149.4(8) C05I C03F C049 F01P 90.4(10) C05I C03F C049 F02L -28.9(10) C05I C05Q C17 F4 -67(3) C05I C05Q C17 F34 -128.8(15) C05M C04V C05A C046 -174.1(9) C05O O062 C06B C06C 64(2) C05O O1 C1 C1AA -73(3) C05O C43 C10 C041 -79.7(15) O05W C3 C4 C060 2(5) C060 C06A C06C O05W -6(3) C060 C06A C06C C06B 168.2(18) O062 C05O C43 C063 165(2) O062 C06B C06C O05W -107(2) O062 C06B C06C C060 95(3) O062 C06B C06C C06A 79(2) C063 C05O O062 C06B 179.6(15) C063 C05O C43 O062 -165(2) C06A C060 C06D O05W -17(4) C06C O05W C06D C060 7(2) C06D O05W C06C C060 -4.4(13) C06D O05W C06C C06A 0(2) C06D O05W C06C C06B -174.4(18) C06D C060 C06A C06C 16(4) O1 C05O C43 C10 -178.0(15) O1 C1 C1AA O05W 67(5) O1 C1 C1AA C060 -121.1(19) C1AA O05W C3 C4 -2(4) C1AA C060 C4 C3 -1(4) C3 O05W C1AA C060 1(4) C3 O05W C1AA C1 173(4) C43 C05O O062 C06B 168.6(16) C43 C05O O1 C1 -148.5(18)