#------------------------------------------------------------------------------ #$Date: 2021-02-05 01:22:09 +0200 (Fri, 05 Feb 2021) $ #$Revision: 261708 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557774.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_1557774 loop_ _publ_author_name 'Tashiro, Shohei' 'Umeki, Tsutomu' 'Kubota, Ryou' 'Shionoya, Mitsuhiko' _publ_section_title ; Face-selective adsorption of a prochiral compound on the chiral pore-surface of a metal-macrocycle framework (MMF) directed towards stereoselective reactions. ; _journal_name_full 'Faraday discussions' _journal_page_first 197 _journal_page_last 209 _journal_paper_doi 10.1039/d0fd00019a _journal_volume 225 _journal_year 2021 _chemical_absolute_configuration ad _chemical_formula_moiety '2(C42 H42 Cl6 N6 Pd3), 0.301(C8 H8 Cl O), 0.25(C7 H4 Cl O), 0.25(C7), 0.5(C8 H7 O2), 1.399(O), 2.25(C2 H3 N)' _chemical_formula_sum 'C98.4 H97.66 Cl12.55 N14.25 O2.95 Pd6' _chemical_formula_weight 2610.44 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_update_record ; 2019-12-27 deposited with the CCDC. 2020-04-09 downloaded from the CCDC. ; _cell_angle_alpha 90.0000 _cell_angle_beta 90.7890(10) _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 14.3380(3) _cell_length_b 52.9530(10) _cell_length_c 19.7623(4) _cell_measurement_reflns_used 139619 _cell_measurement_temperature 98 _cell_measurement_theta_max 27.54 _cell_measurement_theta_min 1.62 _cell_volume 15002.9(5) _computing_cell_refinement 'RAPID AUTO' _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_data_reduction 'RAPID AUTO' _computing_molecular_graphics 'CrystalStructure 4.2.5' _computing_publication_material 'CrystalStructure 4.2.5 (Rigaku, 2017)' _computing_structure_refinement 'SHELXL Version 2017/1 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS Version 2013/1 (Sheldrick, 2008)' _diffrn_ambient_temperature 98 _diffrn_detector_area_resol_mean 10.000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0754 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 68 _diffrn_reflns_limit_k_min -68 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 245595 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.498 _diffrn_reflns_theta_min 1.615 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.966 _exptl_absorpt_correction_T_max 0.917 _exptl_absorpt_correction_T_min 0.582 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.156 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 5203.04 _exptl_crystal_size_max 0.380 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.090 _refine_diff_density_max 1.96 _refine_diff_density_min -1.79 _refine_ls_abs_structure_details ; Flack x determined using 16096 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.068(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 2293 _refine_ls_number_reflns 68909 _refine_ls_number_restraints 512 _refine_ls_R_factor_all 0.1188 _refine_ls_R_factor_gt 0.0787 _refine_ls_shift/su_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1798P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2253 _refine_ls_wR_factor_ref 0.2658 _reflns_Friedel_coverage 0.978 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 44483 _reflns_number_total 68909 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d0fd00019a1.cif _cod_data_source_block HAPCPE@MMF _cod_depositor_comments 'Adding full bibliography for 1557771--1557774.cif.' _cod_database_code 1557774 _shelx_res_file ; TITL 131212-2 shelxl.res created by SHELXL-2017/1 at 15:57:05 on 24-Aug-2017 CELL 0.71075 14.33796 52.95302 19.76233 90.000 90.789 90.000 ZERR 4 0.00026 0.00096 0.00036 0.000 0.001 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H N PD CL O UNIT 393.600000 390.640000 57 24 50.200000 11.800000 SHEL 99999.000000 0.000000 L.S. 10 FMAP 2 PLAN -71 WPDB -2 BOND $H CONF LIST 4 TEMP -175.0 ACTA SIZE 0.380 0.150 0.090 SADI 0.0200 C71 C74 C72 C75 C73 C76 FLAT 0.1000 C71 C73 C75 C72 C74 C76 SADI 0.0200 C168 N19 N20 C133 C140 N21 N22 C147 C154 N23 N24 C161 SADI 0.0200 C133 C134 C139 C140 H14E C148 C153 C154 C161 C162 C167 C168 SADI 0.0200 C71 C73 C72 C74 C73 C75 C74 C76 C75 C71 C76 C72 SADI 0.0200 C84 N7 N8 C49 C56 N9 N10 C63 C70 N11 N12 C77 SADI 0.0200 C49 C50 C55 C56 C63 C64 C69 C70 C77 C78 C83 C84 SADI 0.0200 C148 C153 C149 C152 C150 C151 SADI 0.0200 C148 C152 C150 C153 C152 C151 C153 C149 C151 C148 C149 C150 SADI 0.0200 C155 C158 C156 C159 C157 C160 SADI 0.0200 C155 C157 C156 C158 C157 C159 C158 C160 C159 C155 C160 C156 FLAT 0.1000 C155 C157 C159 C156 C158 C160 SADI 0.0200 N7 N8 N9 N10 N11 N12 SADI 0.0200 Pd4 N7 Pd4 N8 Pd5 N9 Pd5 N10 Pd6 N11 Pd6 N12 SADI 0.0200 C141 C143 C142 C144 C143 C145 C144 C146 C145 C141 C146 C142 FLAT 0.1000 C147 C154 C149 C148 C151 C150 C152 C153 SADI 0.0200 N19 N20 N21 N22 N23 N24 DFIX 1.4000 0.0200 C11R C12R C12R C13R C13R C14R C14R C9R C9R C10R C10R = C11R SADI 0.0200 C9R C11R C10R C12R C11R C13R C12R C14R C13R C9R C14R C10R FLAT 0.1000 C9R C11R C13R C10R C12R C14R DFIX 1.7600 0.0200 Cl3R C19R DFIX 1.4000 0.0200 C17R C18R C18R C19R C19R C20R C20R C21R C21R C22R C22R = C17R SADI 0.0200 C17R C19R C18R C20R C19R C21R C20R C22R C21R C17R C22R C18R DFIX 1.1000 0.0200 N4S C4S DFIX 1.5000 0.0200 C4S C4T DFIX 2.6000 0.0200 N4S C4T DFIX 1.5200 0.0200 C17R C23R DFIX 1.4300 0.0200 C23R O3R SADI 0.0200 C18R C23R C22R C23R SADI 0.0200 C18R Cl3R C20R Cl3R DFIX 1.1000 0.0200 N5S C5S DFIX 1.5000 0.0200 C5S C5T DFIX 2.6000 0.0200 N5S C5T DFIX 1.7600 0.0200 Cl1R C3R SADI 0.0200 C1R C4R C2R C5R C3R C6R DFIX 1.5200 0.0200 C1R C7R DFIX 1.4300 0.0200 C7R O1R DFIX 1.5400 0.0200 C7R C8R FLAT 0.1000 Cl3R C23R C21R C17R C18R C19R C20R C22R SADI 0.0200 C71 C72 C72 C73 C73 C74 C74 C75 C75 C76 C76 C71 SADI 0.0200 N7 C43 N8 C48 N9 C57 N10 C62 N11 C71 N12 C76 DELU 0.0100 0.0100 N11 N12 C70 C71 C72 C73 C74 C75 C76 SIMU 0.0400 0.0800 N11 N12 C70 C71 C72 C73 C74 C75 C76 SIMU 0.0400 0.0800 C155 C156 C157 C158 C159 C160 DELU 0.0100 0.0100 C155 C156 C157 C158 C159 C160 DELU 0.0010 0.00100 C147 C148 C149 C150 C151 C152 C153 N23 N24 SIMU 0.0100 0.0200 C147 C148 C149 C150 C151 C152 C153 N23 N24 DELU 0.0010 0.00100 N22 N23 C141 C142 C143 C144 C145 C146 C147 SIMU 0.0100 0.0200 N22 N23 C141 C142 C143 C144 C145 C146 C147 DANG 2.5440 0.0400 O3R C17R DFIX 1.5 0.01 C14Q C11R ISOR 0.02 0.04 N23 REM HTAB HTAB WGHT 0.179800 FVAR 0.30226 0.49621 0.60212 PD1 4 0.237224 0.316891 0.409162 11.00000 0.01758 0.07297 = 0.03581 -0.00225 0.00122 0.00448 PD2 4 0.421439 0.320689 -0.040746 11.00000 0.03054 0.07173 = 0.04299 0.00180 0.00252 0.00278 PD3 4 0.845065 0.284924 0.278315 11.00000 0.02585 0.07561 = 0.05243 0.00372 0.00733 0.00363 CL1 5 0.264123 0.273671 0.412091 11.00000 0.02740 0.07767 = 0.04122 -0.00580 0.00067 0.00812 CL2 5 0.076771 0.312442 0.411200 11.00000 0.01906 0.08725 = 0.04685 -0.00181 -0.00218 0.00452 CL3 5 0.358253 0.281822 -0.015291 11.00000 0.03516 0.07447 = 0.06640 0.00324 0.00342 0.00041 CL4 5 0.495704 0.305450 -0.134931 11.00000 0.03728 0.09254 = 0.05080 -0.00511 0.00733 0.00154 CL5 5 0.813636 0.254564 0.197406 11.00000 0.05780 0.08492 = 0.08832 -0.02066 0.02580 -0.01130 CL6 5 0.876032 0.255844 0.361784 11.00000 0.05378 0.08596 = 0.07969 0.02810 0.01342 0.01323 N1 3 0.376671 0.323554 0.418633 11.00000 0.02496 0.08789 = 0.03385 0.00225 0.00279 0.00146 AFIX 13 H1N 2 0.401462 0.313080 0.456953 11.00000 -1.20000 AFIX 0 N2 3 0.224066 0.355181 0.403094 11.00000 0.02626 0.07543 = 0.03552 0.00062 0.00453 0.00778 AFIX 13 H2N 2 0.176865 0.360044 0.437525 11.00000 -1.20000 AFIX 0 N3 3 0.354451 0.336274 0.039946 11.00000 0.03150 0.07826 = 0.04488 -0.00119 0.00368 0.00033 AFIX 13 H3N 2 0.287429 0.331047 0.038690 11.00000 -1.20000 AFIX 0 N4 3 0.472760 0.357094 -0.056804 11.00000 0.03461 0.07443 = 0.05130 -0.00183 -0.00327 -0.00406 AFIX 13 H4N 2 0.455115 0.361701 -0.104354 11.00000 -1.20000 AFIX 0 N5 3 0.814000 0.312230 0.210159 11.00000 0.03335 0.08208 = 0.03709 -0.00959 0.01075 0.00159 AFIX 13 H5N 2 0.842844 0.307594 0.166081 11.00000 -1.20000 AFIX 0 N6 3 0.880513 0.315123 0.339990 11.00000 0.02245 0.08973 = 0.04177 0.01894 0.00273 0.00652 AFIX 13 H6N 2 0.946628 0.311844 0.354172 11.00000 -1.20000 AFIX 0 C1 1 0.388365 0.350798 0.437151 11.00000 0.02850 0.06837 = 0.03624 -0.00455 0.00877 -0.00022 C2 1 0.467597 0.359575 0.467552 11.00000 0.03071 0.09164 = 0.04964 -0.00481 0.00141 0.00187 AFIX 43 H2A 2 0.517512 0.348391 0.478131 11.00000 -1.20000 AFIX 0 C3 1 0.474689 0.385378 0.483109 11.00000 0.03571 0.10056 = 0.04602 -0.00386 0.00201 -0.00042 AFIX 43 H3A 2 0.529533 0.391691 0.504674 11.00000 -1.20000 AFIX 0 C4 1 0.404361 0.401164 0.467657 11.00000 0.06522 0.08127 = 0.05815 -0.01814 0.00867 -0.01047 AFIX 43 H4A 2 0.411643 0.418718 0.476133 11.00000 -1.20000 AFIX 0 C5 1 0.319796 0.392262 0.439085 11.00000 0.04201 0.08658 = 0.05266 0.00710 0.00108 0.00085 AFIX 43 H5A 2 0.269453 0.403412 0.429397 11.00000 -1.20000 AFIX 0 C6 1 0.313009 0.366595 0.425688 11.00000 0.03105 0.05840 = 0.04823 0.00158 -0.00122 -0.00124 C7 1 0.188716 0.365362 0.336696 11.00000 0.03151 0.07626 = 0.04115 -0.00235 0.00357 0.01119 AFIX 23 H7A 2 0.191597 0.384038 0.337721 11.00000 -1.20000 H7B 2 0.122591 0.360414 0.330324 11.00000 -1.20000 AFIX 0 C8 1 0.245027 0.355697 0.276768 11.00000 0.03043 0.07185 = 0.03942 0.00809 -0.00179 0.00024 C9 1 0.212055 0.335605 0.238442 11.00000 0.03139 0.08489 = 0.04954 -0.00085 0.00443 -0.00744 AFIX 43 H9A 2 0.153988 0.328128 0.249476 11.00000 -1.20000 AFIX 0 C10 1 0.327273 0.366169 0.257203 11.00000 0.04107 0.07455 = 0.04554 -0.00975 -0.00013 -0.00107 AFIX 43 H10A 2 0.349106 0.380554 0.281388 11.00000 -1.20000 AFIX 0 C11 1 0.260580 0.326383 0.185682 11.00000 0.04451 0.07288 = 0.04449 0.00262 -0.00409 -0.00594 AFIX 43 H11A 2 0.235675 0.312570 0.160643 11.00000 -1.20000 AFIX 0 C12 1 0.380825 0.357434 0.205086 11.00000 0.02623 0.06907 = 0.05769 0.00974 0.00731 -0.00922 AFIX 43 H12A 2 0.438890 0.365124 0.195091 11.00000 -1.20000 AFIX 0 C13 1 0.347476 0.336738 0.166706 11.00000 0.04674 0.08976 = 0.03177 0.00211 0.00231 0.00178 C14 1 0.399458 0.327581 0.107096 11.00000 0.04992 0.07066 = 0.04153 0.00809 0.01044 0.00792 AFIX 23 H14A 2 0.401713 0.308899 0.108029 11.00000 -1.20000 H14B 2 0.464368 0.333914 0.109812 11.00000 -1.20000 AFIX 0 C15 1 0.360734 0.364272 0.030135 11.00000 0.04241 0.06172 = 0.05530 0.00392 -0.00921 0.00357 C16 1 0.304192 0.380841 0.067728 11.00000 0.06316 0.10505 = 0.04968 -0.00836 -0.00192 0.03061 AFIX 43 H16A 2 0.260734 0.374639 0.099554 11.00000 -1.20000 AFIX 0 C17 1 0.314804 0.406925 0.056152 11.00000 0.11013 0.06991 = 0.07134 -0.00192 0.00555 0.03513 AFIX 43 H17A 2 0.276756 0.418386 0.080387 11.00000 -1.20000 AFIX 0 C18 1 0.371700 0.415486 0.015683 11.00000 0.10640 0.05319 = 0.07893 0.02188 0.00851 -0.00493 AFIX 43 H18 2 0.376897 0.433230 0.009722 11.00000 -1.20000 AFIX 0 C19 1 0.428047 0.399353 -0.021110 11.00000 0.07417 0.08689 = 0.05938 0.01806 -0.00273 -0.01090 AFIX 43 H19A 2 0.472062 0.406096 -0.051733 11.00000 -1.20000 AFIX 0 C20 1 0.420310 0.373691 -0.013346 11.00000 0.05320 0.10417 = 0.02996 -0.00229 -0.01185 0.00294 C21 1 0.574933 0.359439 -0.051672 11.00000 0.03948 0.09573 = 0.04238 0.00238 0.00470 -0.00039 AFIX 23 H21A 2 0.592252 0.377518 -0.053778 11.00000 -1.20000 H21B 2 0.603450 0.350807 -0.090713 11.00000 -1.20000 AFIX 0 C22 1 0.614410 0.347884 0.014821 11.00000 0.03477 0.08853 = 0.04098 0.01168 0.01013 -0.00949 C23 1 0.639887 0.322957 0.016393 11.00000 0.03435 0.08177 = 0.05769 -0.00890 0.00849 0.00263 AFIX 43 H23A 2 0.635773 0.313162 -0.023812 11.00000 -1.20000 AFIX 0 C24 1 0.620619 0.362544 0.073726 11.00000 0.05155 0.06711 = 0.06353 0.00213 -0.01469 -0.00383 AFIX 43 H24A 2 0.604711 0.379946 0.071737 11.00000 -1.20000 AFIX 0 C25 1 0.671700 0.311805 0.076099 11.00000 0.02866 0.08582 = 0.04538 0.00555 0.00316 0.00497 AFIX 43 H25 2 0.690730 0.294621 0.076387 11.00000 -1.20000 AFIX 0 C26 1 0.649077 0.352298 0.133879 11.00000 0.02846 0.09367 = 0.04999 -0.01041 -0.00859 -0.00460 AFIX 43 H26 2 0.651503 0.362230 0.173898 11.00000 -1.20000 AFIX 0 C27 1 0.675499 0.325906 0.135226 11.00000 0.02902 0.08547 = 0.04915 -0.01648 -0.01324 0.00436 C28 1 0.706950 0.313662 0.199518 11.00000 0.03133 0.09860 = 0.03655 0.01574 -0.00191 0.00181 AFIX 23 H28A 2 0.681441 0.296297 0.200733 11.00000 -1.20000 H28B 2 0.680017 0.323072 0.237876 11.00000 -1.20000 AFIX 0 C29 1 0.858965 0.337390 0.235452 11.00000 0.00911 0.07290 = 0.03243 0.01184 0.00725 0.00555 C30 1 0.864910 0.357096 0.187609 11.00000 0.05062 0.07456 = 0.05040 -0.00369 -0.00361 -0.00584 AFIX 43 H30 2 0.844051 0.355631 0.141943 11.00000 -1.20000 AFIX 0 C31 1 0.906015 0.379640 0.215584 11.00000 0.06610 0.08858 = 0.06783 0.00258 -0.00337 -0.00307 AFIX 43 H31 2 0.914787 0.394101 0.187942 11.00000 -1.20000 AFIX 0 C32 1 0.932648 0.380062 0.283108 11.00000 0.04372 0.06953 = 0.06258 -0.00214 -0.00578 -0.00797 AFIX 43 H32 2 0.959011 0.395094 0.301340 11.00000 -1.20000 AFIX 0 C33 1 0.922368 0.359632 0.324469 11.00000 0.03561 0.11761 = 0.04575 -0.01239 -0.00423 -0.01057 AFIX 43 H33 2 0.941349 0.360713 0.370625 11.00000 -1.20000 AFIX 0 C34 1 0.884520 0.337336 0.299773 11.00000 0.01974 0.08602 = 0.04942 -0.00320 0.00697 -0.00316 C35 1 0.828588 0.317831 0.405188 11.00000 0.02394 0.10029 = 0.03740 -0.00251 -0.00322 0.01265 AFIX 23 H35A 2 0.845647 0.334015 0.427176 11.00000 -1.20000 H35B 2 0.846204 0.303926 0.436315 11.00000 -1.20000 AFIX 0 C36 1 0.725046 0.317156 0.391508 11.00000 0.03012 0.09654 = 0.02639 -0.00220 0.00834 0.00442 C37 1 0.674093 0.296727 0.405329 11.00000 0.04137 0.06954 = 0.03447 -0.00880 0.00723 0.00873 AFIX 43 H37 2 0.703540 0.282037 0.423094 11.00000 -1.20000 AFIX 0 C38 1 0.680150 0.339493 0.365325 11.00000 0.04011 0.06630 = 0.04314 -0.00156 0.01345 -0.00341 AFIX 43 H38 2 0.714849 0.354510 0.358048 11.00000 -1.20000 AFIX 0 C39 1 0.576661 0.296841 0.393679 11.00000 0.02890 0.08721 = 0.04148 -0.00816 0.00984 -0.01027 AFIX 43 H39 2 0.540856 0.282476 0.405758 11.00000 -1.20000 AFIX 0 C40 1 0.584350 0.338660 0.350790 11.00000 0.02566 0.08323 = 0.05169 0.00008 0.00177 0.01246 AFIX 43 H40 2 0.554411 0.352882 0.330819 11.00000 -1.20000 AFIX 0 C41 1 0.533090 0.317304 0.365289 11.00000 0.02834 0.06688 = 0.03897 0.00523 0.00801 -0.00314 C42 1 0.426515 0.315695 0.354684 11.00000 0.01921 0.08462 = 0.04624 -0.00969 0.00759 0.00964 AFIX 23 H42A 2 0.407269 0.326881 0.316858 11.00000 -1.20000 H42B 2 0.408800 0.298178 0.342625 11.00000 -1.20000 AFIX 0 PD4 4 0.534929 0.230233 0.428835 11.00000 0.02668 0.08142 = 0.05984 -0.01095 0.00510 0.00710 PD5 4 0.020305 0.141993 0.198116 11.00000 0.10079 0.06598 = 0.07718 -0.00561 0.01530 -0.01945 PD6 4 0.478198 0.059878 0.349573 11.00000 0.13187 0.09703 = 0.20416 0.03489 0.07954 0.03846 CL7 5 0.672949 0.231955 0.489734 11.00000 0.03399 0.11069 = 0.06863 -0.01130 -0.00322 0.00720 CL8 5 0.445096 0.224662 0.522857 11.00000 0.03398 0.09923 = 0.05625 -0.01119 0.00667 0.01270 CL9 5 -0.004882 0.154333 0.087736 11.00000 0.14969 0.09134 = 0.07317 0.00406 0.00929 -0.01055 CL10 5 0.054849 0.101680 0.165286 11.00000 0.16872 0.07644 = 0.10256 -0.01255 0.01834 -0.01667 CL11 5 0.402823 0.021419 0.355006 11.00000 0.15327 0.08436 = 0.22906 0.03218 0.10421 0.02874 CL12 5 0.481294 0.065804 0.466343 11.00000 0.17006 0.21641 = 0.16829 0.05173 0.04227 0.04203 N7 3 0.604489 0.234827 0.339066 11.00000 0.02713 0.07690 = 0.06202 0.00082 0.00539 0.00269 AFIX 13 H7N 2 0.647087 0.249624 0.345299 11.00000 -1.20000 AFIX 0 N8 3 0.416694 0.229775 0.369755 11.00000 0.02370 0.06618 = 0.05860 -0.00457 0.00744 0.00715 AFIX 13 H8N 2 0.369431 0.241057 0.390986 11.00000 -1.20000 AFIX 0 N9 3 -0.031832 0.175549 0.231423 11.00000 0.05547 0.09257 = 0.06920 -0.00142 -0.00114 -0.02175 AFIX 13 H9N 2 -0.093584 0.177696 0.207992 11.00000 -1.20000 AFIX 0 N10 3 0.043415 0.133601 0.298613 11.00000 0.11275 0.07424 = 0.09404 -0.03310 0.03534 -0.01213 AFIX 13 H10N 2 0.020532 0.116125 0.307988 11.00000 -1.20000 AFIX 0 N11 3 0.479271 0.058099 0.246491 11.00000 0.19735 0.06044 = 0.20834 0.04925 0.10747 0.06145 AFIX 13 H11N 2 0.503965 0.040813 0.237033 11.00000 -1.20000 AFIX 0 N12 3 0.549592 0.093333 0.337276 11.00000 0.11653 0.11817 = 0.21026 0.04243 0.07412 0.05258 AFIX 13 H12N 2 0.601755 0.093908 0.371355 11.00000 -1.20000 AFIX 0 C43 1 0.534627 0.242086 0.286332 11.00000 0.01981 0.08106 = 0.07757 -0.00246 0.00858 0.00533 C44 1 0.562762 0.251982 0.223359 11.00000 0.03008 0.09143 = 0.06064 -0.00448 0.01205 0.00100 AFIX 43 H44 2 0.626813 0.252955 0.211959 11.00000 -1.20000 AFIX 0 C45 1 0.496278 0.259903 0.180521 11.00000 0.03922 0.10259 = 0.06952 -0.01868 0.01932 0.00070 AFIX 43 H45 2 0.514908 0.266218 0.137790 11.00000 -1.20000 AFIX 0 C46 1 0.398340 0.259502 0.194816 11.00000 0.05542 0.07656 = 0.07784 0.00123 -0.00178 -0.00878 AFIX 43 H46 2 0.352584 0.265471 0.163484 11.00000 -1.20000 AFIX 0 C47 1 0.375345 0.249824 0.257356 11.00000 0.03369 0.06852 = 0.05092 -0.01384 0.00476 -0.00173 AFIX 43 H47 2 0.311571 0.249623 0.269762 11.00000 -1.20000 AFIX 0 C48 1 0.440784 0.240443 0.302583 11.00000 0.03588 0.08312 = 0.06811 -0.00751 0.00717 -0.01584 C49 1 0.376835 0.203016 0.366818 11.00000 0.03502 0.06170 = 0.07242 0.00288 0.00498 0.00291 AFIX 23 H49A 2 0.423061 0.191668 0.345827 11.00000 -1.20000 H49B 2 0.366261 0.196968 0.413488 11.00000 -1.20000 AFIX 0 C50 1 0.286090 0.201546 0.326973 11.00000 0.03453 0.07839 = 0.05489 -0.01047 0.01843 0.00234 C51 1 0.207261 0.209999 0.358358 11.00000 0.04229 0.07458 = 0.06518 -0.00785 0.00667 -0.00941 AFIX 43 H51 2 0.210711 0.215781 0.403829 11.00000 -1.20000 AFIX 0 C52 1 0.282520 0.192631 0.262433 11.00000 0.04608 0.05280 = 0.06015 -0.00711 0.00378 0.00544 AFIX 43 H52 2 0.338489 0.187349 0.241498 11.00000 -1.20000 AFIX 0 C53 1 0.118483 0.210101 0.322005 11.00000 0.04276 0.08670 = 0.05915 -0.00959 0.00871 -0.00455 AFIX 43 H53 2 0.064060 0.216849 0.342079 11.00000 -1.20000 AFIX 0 C54 1 0.197535 0.191062 0.225962 11.00000 0.06375 0.05690 = 0.06551 -0.00404 0.01714 -0.00486 AFIX 43 H54 2 0.196762 0.184084 0.181672 11.00000 -1.20000 AFIX 0 C55 1 0.115248 0.199543 0.253765 11.00000 0.05155 0.07129 = 0.04891 -0.00719 0.00373 -0.00976 C56 1 0.023055 0.199421 0.216890 11.00000 0.06671 0.05708 = 0.08634 -0.00395 -0.00581 -0.01237 AFIX 23 H56A 2 0.033686 0.200714 0.167620 11.00000 -1.20000 H56B 2 -0.013749 0.214312 0.230829 11.00000 -1.20000 AFIX 0 C57 1 -0.052337 0.172390 0.304007 11.00000 0.04996 0.10024 = 0.09380 -0.02847 0.01093 -0.02098 C58 1 -0.108399 0.189043 0.337933 11.00000 0.02586 0.14757 = 0.08737 -0.04678 0.00625 0.00378 AFIX 43 H58 2 -0.133482 0.203039 0.313736 11.00000 -1.20000 AFIX 0 C59 1 -0.129704 0.186500 0.404198 11.00000 0.02665 0.10365 = 0.10251 -0.01207 -0.00263 -0.00708 AFIX 43 H59 2 -0.167545 0.198760 0.425688 11.00000 -1.20000 AFIX 0 C60 1 -0.098920 0.167681 0.437446 11.00000 0.08220 0.12712 = 0.09103 -0.04996 0.01599 -0.02441 AFIX 43 H60 2 -0.116946 0.165211 0.483048 11.00000 -1.20000 AFIX 0 C61 1 -0.033255 0.149154 0.404091 11.00000 0.07781 0.09877 = 0.08255 -0.00368 0.00459 -0.00503 AFIX 43 H61 2 -0.004304 0.136168 0.430050 11.00000 -1.20000 AFIX 0 C62 1 -0.014808 0.151385 0.331974 11.00000 0.02329 0.03119 = 0.13920 0.01938 0.01250 -0.00484 C63 1 0.140468 0.136412 0.326426 11.00000 0.07648 0.06987 = 0.10785 0.01448 0.02284 -0.00002 AFIX 23 H63A 2 0.140561 0.134627 0.376294 11.00000 -1.20000 H63B 2 0.165504 0.153287 0.315052 11.00000 -1.20000 AFIX 0 C64 1 0.200867 0.115642 0.294670 11.00000 0.14076 0.07796 = 0.11786 -0.00387 -0.02624 0.01796 C65 1 0.204647 0.093232 0.322936 11.00000 0.11761 0.08434 = 0.14204 0.01925 0.02946 0.00603 AFIX 43 H65 2 0.173867 0.089755 0.364168 11.00000 -1.20000 AFIX 0 C66 1 0.263017 0.121722 0.236921 11.00000 0.12802 0.07725 = 0.10844 -0.01126 0.03341 0.01477 AFIX 43 H66 2 0.268088 0.138735 0.222168 11.00000 -1.20000 AFIX 0 C67 1 0.260075 0.073279 0.286945 11.00000 0.17157 0.07447 = 0.27341 0.04171 0.13411 0.00510 AFIX 43 H67 2 0.254141 0.056272 0.301572 11.00000 -1.20000 AFIX 0 C68 1 0.309989 0.104425 0.206583 11.00000 0.21204 0.09745 = 0.12352 -0.00638 0.06862 0.00061 AFIX 43 H68 2 0.339416 0.108635 0.165310 11.00000 -1.20000 AFIX 0 C69 1 0.320469 0.078408 0.232607 11.00000 0.24482 0.05075 = 0.19935 -0.00819 0.08341 0.01792 C70 1 0.387452 0.059267 0.204363 11.00000 0.23923 0.08015 = 0.18677 0.03671 0.08637 0.04803 AFIX 23 H70A 2 0.401875 0.063761 0.157020 11.00000 -1.20000 H70B 2 0.357620 0.042405 0.204129 11.00000 -1.20000 AFIX 0 C71 1 0.552436 0.074854 0.222090 11.00000 0.22362 0.08078 = 0.23998 0.02227 0.15307 0.04441 C72 1 0.585946 0.074350 0.157242 11.00000 0.31473 0.10522 = 0.28149 -0.01023 0.21146 0.03309 AFIX 43 H72 2 0.557654 0.063636 0.124318 11.00000 -1.20000 AFIX 0 C73 1 0.660382 0.089327 0.139887 11.00000 0.25871 0.16953 = 0.30868 -0.00220 0.23033 0.05410 AFIX 43 H73 2 0.684123 0.088643 0.095282 11.00000 -1.20000 AFIX 0 C74 1 0.700724 0.105362 0.187140 11.00000 0.21439 0.12049 = 0.29877 0.06542 0.16612 0.06893 AFIX 43 H74 2 0.754217 0.114995 0.175898 11.00000 -1.20000 AFIX 0 C75 1 0.662569 0.107289 0.251058 11.00000 0.14305 0.11367 = 0.27930 0.04308 0.13070 0.06601 AFIX 43 H75 2 0.686051 0.119397 0.282408 11.00000 -1.20000 AFIX 0 C76 1 0.590466 0.091554 0.268811 11.00000 0.14559 0.09645 = 0.24239 0.04007 0.10908 0.06344 C77 1 0.482525 0.115670 0.351447 11.00000 0.09260 0.08514 = 0.16485 0.01668 0.03964 0.02178 AFIX 23 H77A 2 0.427149 0.114447 0.321145 11.00000 -1.20000 H77B 2 0.461027 0.114751 0.398774 11.00000 -1.20000 AFIX 0 C78 1 0.529897 0.139933 0.340309 11.00000 0.07851 0.10451 = 0.10982 0.00396 0.03036 0.02728 C79 1 0.574904 0.150561 0.392396 11.00000 0.07700 0.12805 = 0.09732 0.02400 0.01580 0.04398 AFIX 43 H79 2 0.578039 0.141955 0.434546 11.00000 -1.20000 AFIX 0 C80 1 0.518595 0.153158 0.277851 11.00000 0.07898 0.08785 = 0.12108 -0.01856 0.00936 0.02861 AFIX 43 H80 2 0.480884 0.146512 0.242185 11.00000 -1.20000 AFIX 0 C81 1 0.617792 0.174268 0.386064 11.00000 0.04880 0.12770 = 0.07864 -0.00087 0.00821 0.03466 AFIX 43 H81 2 0.648920 0.181247 0.424469 11.00000 -1.20000 AFIX 0 C82 1 0.564862 0.176217 0.270897 11.00000 0.05234 0.10223 = 0.08854 -0.02333 0.01176 0.01718 AFIX 43 H82 2 0.562821 0.184745 0.228609 11.00000 -1.20000 AFIX 0 C83 1 0.616735 0.187485 0.328191 11.00000 0.03596 0.07932 = 0.08729 -0.00109 0.01963 0.00978 C84 1 0.666158 0.212205 0.319434 11.00000 0.03813 0.10798 = 0.07386 -0.03086 0.01113 0.01695 AFIX 23 H84A 2 0.684841 0.214008 0.271636 11.00000 -1.20000 H84B 2 0.723551 0.212288 0.347862 11.00000 -1.20000 AFIX 0 PD7 4 0.259284 0.296672 0.572495 11.00000 0.01770 0.07400 = 0.03559 -0.00358 0.00120 0.00470 PD8 4 0.073166 0.292988 1.022132 11.00000 0.02956 0.07008 = 0.03986 0.00240 0.00301 0.00234 PD9 4 -0.350866 0.330301 0.698532 11.00000 0.02380 0.10014 = 0.04738 -0.00013 0.00278 0.00547 CL13 5 0.233087 0.339654 0.568850 11.00000 0.02864 0.07425 = 0.04382 -0.00508 0.00194 0.00358 CL14 5 0.419158 0.300627 0.569953 11.00000 0.01855 0.08979 = 0.04767 -0.00347 -0.00106 0.00327 CL15 5 0.139296 0.331298 0.996084 11.00000 0.03925 0.06513 = 0.06338 0.00536 0.00832 -0.00024 CL16 5 -0.002162 0.309064 1.115435 11.00000 0.03447 0.08377 = 0.04781 -0.00291 0.00534 0.00221 CL17 5 -0.322872 0.362899 0.774398 11.00000 0.04249 0.09670 = 0.06584 -0.00591 0.00665 0.00537 CL18 5 -0.383577 0.357817 0.611440 11.00000 0.05130 0.10881 = 0.06042 0.01491 0.00094 0.00423 N13 3 0.120102 0.290418 0.563898 11.00000 0.02576 0.06887 = 0.03393 -0.00274 0.00189 0.00942 AFIX 13 H13N 2 0.095425 0.301172 0.526108 11.00000 -1.20000 AFIX 0 N14 3 0.270731 0.258351 0.578829 11.00000 0.02303 0.08694 = 0.02599 0.00347 0.00227 0.01276 AFIX 13 H14N 2 0.317616 0.253340 0.544320 11.00000 -1.20000 AFIX 0 N15 3 0.140364 0.276236 0.942641 11.00000 0.03811 0.06982 = 0.04209 0.00115 0.00455 0.00794 AFIX 13 H15N 2 0.207744 0.281019 0.945926 11.00000 -1.20000 AFIX 0 N16 3 0.019217 0.258291 1.039026 11.00000 0.03463 0.07785 = 0.04666 0.00348 0.00341 0.00435 AFIX 13 H16N 2 0.034021 0.253906 1.087206 11.00000 -1.20000 AFIX 0 N17 3 -0.317809 0.303329 0.771001 11.00000 0.02717 0.09947 = 0.04800 -0.01179 0.01092 0.00044 AFIX 13 H17N 2 -0.346559 0.308302 0.814848 11.00000 -1.20000 AFIX 0 N18 3 -0.383955 0.300475 0.641144 11.00000 0.01699 0.12945 = 0.05352 0.02223 -0.00095 0.01156 AFIX 13 H18N 2 -0.450019 0.303501 0.626418 11.00000 -1.20000 AFIX 0 C85 1 0.108205 0.263408 0.543656 11.00000 0.03671 0.07010 = 0.03041 0.00436 0.00237 -0.00023 C86 1 0.028140 0.254918 0.511500 11.00000 0.02577 0.09305 = 0.04981 0.00106 0.00183 -0.00243 AFIX 43 H86 2 -0.021046 0.266400 0.501468 11.00000 -1.20000 AFIX 0 C87 1 0.019075 0.229348 0.493532 11.00000 0.03894 0.07270 = 0.06132 -0.00469 0.00468 -0.00532 AFIX 43 H87 2 -0.034501 0.223617 0.469239 11.00000 -1.20000 AFIX 0 C88 1 0.090889 0.212238 0.512130 11.00000 0.04187 0.08110 = 0.05715 -0.00841 0.00771 -0.01599 AFIX 43 H88 2 0.082903 0.194655 0.504452 11.00000 -1.20000 AFIX 0 C89 1 0.173167 0.221179 0.541656 11.00000 0.04493 0.08563 = 0.04638 0.00165 0.00238 0.00539 AFIX 43 H89 2 0.222814 0.209914 0.552285 11.00000 -1.20000 AFIX 0 C90 1 0.181915 0.247673 0.555816 11.00000 0.02149 0.08792 = 0.03845 -0.00288 -0.00138 0.00579 C91 1 0.306702 0.247930 0.646093 11.00000 0.02804 0.09337 = 0.04629 -0.00306 0.00390 0.00149 AFIX 23 H91A 2 0.303951 0.229257 0.644574 11.00000 -1.20000 H91B 2 0.372917 0.252842 0.652125 11.00000 -1.20000 AFIX 0 C92 1 0.253701 0.256871 0.705251 11.00000 0.03355 0.07721 = 0.02807 0.00170 -0.00272 0.00992 C93 1 0.288217 0.277185 0.743402 11.00000 0.02722 0.09844 = 0.04849 0.00326 -0.00321 -0.00406 AFIX 43 H93 2 0.346720 0.284381 0.732248 11.00000 -1.20000 AFIX 0 C94 1 0.167106 0.245676 0.722000 11.00000 0.02673 0.07682 = 0.04609 -0.00270 0.00645 -0.00709 AFIX 43 H94 2 0.142208 0.231891 0.696848 11.00000 -1.20000 AFIX 0 C95 1 0.237346 0.287286 0.798644 11.00000 0.04710 0.08438 = 0.03768 0.00020 0.00843 0.00061 AFIX 43 H95 2 0.261016 0.301213 0.823852 11.00000 -1.20000 AFIX 0 C96 1 0.119411 0.256000 0.777993 11.00000 0.03102 0.07818 = 0.04140 -0.00065 0.00381 -0.00532 AFIX 43 H96 2 0.061992 0.248542 0.790700 11.00000 -1.20000 AFIX 0 C97 1 0.152213 0.276326 0.814926 11.00000 0.02883 0.06648 = 0.03702 0.00333 0.00663 0.00421 C98 1 0.101848 0.286722 0.876711 11.00000 0.04416 0.07563 = 0.03142 0.00684 0.01233 0.00960 AFIX 23 H98A 2 0.107634 0.305351 0.877249 11.00000 -1.20000 H98B 2 0.034707 0.282518 0.872847 11.00000 -1.20000 AFIX 0 C99 1 0.134354 0.249283 0.950450 11.00000 0.04142 0.07099 = 0.04902 0.00497 0.00673 0.00296 C100 1 0.192029 0.232506 0.916624 11.00000 0.05929 0.07430 = 0.04290 -0.00133 0.00461 0.00363 AFIX 43 H100 2 0.237439 0.238962 0.886641 11.00000 -1.20000 AFIX 0 C101 1 0.184855 0.206222 0.925664 11.00000 0.08074 0.07580 = 0.06211 -0.00553 0.02171 0.01315 AFIX 43 H101 2 0.228231 0.195364 0.904320 11.00000 -1.20000 AFIX 0 C102 1 0.116500 0.196107 0.964643 11.00000 0.07411 0.10187 = 0.06586 -0.00151 0.00268 0.01628 AFIX 43 H102 2 0.105695 0.178410 0.965527 11.00000 -1.20000 AFIX 0 C103 1 0.060038 0.213504 1.005283 11.00000 0.06166 0.06746 = 0.06819 0.00257 -0.00010 -0.00102 AFIX 43 H103 2 0.016870 0.207309 1.037326 11.00000 -1.20000 AFIX 0 C104 1 0.072062 0.239671 0.995139 11.00000 0.03939 0.07697 = 0.05113 0.00356 -0.00280 0.00254 C105 1 -0.087401 0.255781 1.029643 11.00000 0.04065 0.08476 = 0.05801 -0.00575 0.01263 -0.02058 AFIX 23 H10B 2 -0.105153 0.237714 1.029747 11.00000 -1.20000 H10C 2 -0.119291 0.264202 1.067603 11.00000 -1.20000 AFIX 0 C106 1 -0.117087 0.267605 0.964356 11.00000 0.02689 0.09534 = 0.04986 -0.00175 -0.00394 0.00603 C107 1 -0.145657 0.293236 0.963808 11.00000 0.03238 0.08383 = 0.04643 -0.00564 0.00251 0.00356 AFIX 43 H107 2 -0.144048 0.302924 1.004266 11.00000 -1.20000 AFIX 0 C108 1 -0.117660 0.253840 0.902509 11.00000 0.03416 0.10112 = 0.05878 -0.01522 -0.01190 0.01324 AFIX 43 H108 2 -0.097391 0.236763 0.901717 11.00000 -1.20000 AFIX 0 C109 1 -0.176190 0.304041 0.902994 11.00000 0.04008 0.08063 = 0.04215 -0.00515 0.00234 0.00679 AFIX 43 H109 2 -0.195089 0.321236 0.902655 11.00000 -1.20000 AFIX 0 C110 1 -0.148317 0.265645 0.842818 11.00000 0.04101 0.10139 = 0.05027 -0.01750 -0.00456 0.01625 AFIX 43 H110 2 -0.147736 0.256597 0.801317 11.00000 -1.20000 AFIX 0 C111 1 -0.179720 0.290592 0.843775 11.00000 0.03985 0.11214 = 0.03768 0.00269 -0.00616 -0.01441 C112 1 -0.212899 0.303250 0.779651 11.00000 0.02975 0.09260 = 0.04375 -0.00928 -0.00994 0.01060 AFIX 23 H11B 2 -0.185123 0.294496 0.740517 11.00000 -1.20000 H11C 2 -0.190226 0.320909 0.779495 11.00000 -1.20000 AFIX 0 C113 1 -0.361184 0.277626 0.747020 11.00000 0.00894 0.10321 = 0.03548 0.00880 0.00666 0.01624 C114 1 -0.366370 0.259620 0.794889 11.00000 0.03569 0.09203 = 0.05617 -0.00537 -0.00270 0.00158 AFIX 43 H114 2 -0.346436 0.262249 0.840388 11.00000 -1.20000 AFIX 0 C115 1 -0.404154 0.236376 0.771597 11.00000 0.05364 0.09427 = 0.05460 0.01075 0.00726 0.00139 AFIX 43 H115 2 -0.408615 0.222130 0.800592 11.00000 -1.20000 AFIX 0 C116 1 -0.435425 0.235319 0.702136 11.00000 0.03419 0.10846 = 0.07083 0.00394 0.00556 -0.00971 AFIX 43 H116 2 -0.463422 0.220224 0.685663 11.00000 -1.20000 AFIX 0 C117 1 -0.426538 0.254441 0.661067 11.00000 0.03016 0.09645 = 0.08132 -0.01571 -0.00248 -0.00047 AFIX 43 H117 2 -0.446227 0.252826 0.615175 11.00000 -1.20000 AFIX 0 C118 1 -0.387828 0.277621 0.684093 11.00000 0.02235 0.10184 = 0.05758 0.00738 0.00205 0.00721 C119 1 -0.332179 0.296055 0.576630 11.00000 0.03054 0.10946 = 0.04666 0.01294 -0.00023 -0.00010 AFIX 23 H11D 2 -0.347345 0.309641 0.543870 11.00000 -1.20000 H11E 2 -0.351949 0.279764 0.556473 11.00000 -1.20000 AFIX 0 C120 1 -0.225975 0.295617 0.590605 11.00000 0.02328 0.08694 = 0.03543 -0.00382 0.00651 0.00932 C121 1 -0.175415 0.317758 0.577645 11.00000 0.02574 0.11484 = 0.03866 0.00985 0.00702 0.02001 AFIX 43 H121 2 -0.206642 0.332481 0.561794 11.00000 -1.20000 AFIX 0 C122 1 -0.183050 0.274433 0.616375 11.00000 0.02632 0.09931 = 0.05167 -0.00730 0.00715 -0.00014 AFIX 43 H122 2 -0.218441 0.259555 0.623923 11.00000 -1.20000 AFIX 0 C123 1 -0.077938 0.318000 0.588313 11.00000 0.03795 0.08233 = 0.04017 -0.00237 -0.00538 0.01624 AFIX 43 H123 2 -0.042063 0.332408 0.576713 11.00000 -1.20000 AFIX 0 C124 1 -0.086959 0.274675 0.631628 11.00000 0.02734 0.08608 = 0.05472 -0.00493 0.00338 0.00356 AFIX 43 H124 2 -0.057569 0.260407 0.651784 11.00000 -1.20000 AFIX 0 C125 1 -0.035051 0.296561 0.616371 11.00000 0.02124 0.08310 = 0.04514 -0.00434 0.00148 0.01236 C126 1 0.068471 0.297544 0.627728 11.00000 0.01868 0.08178 = 0.04356 -0.01304 0.00578 0.00768 AFIX 23 H12B 2 0.086219 0.285778 0.664647 11.00000 -1.20000 H12C 2 0.086787 0.314807 0.641812 11.00000 -1.20000 AFIX 0 PD10 4 -0.033821 0.383570 0.556141 11.00000 0.02736 0.08234 = 0.06173 -0.00566 0.00710 0.00683 PD11 4 0.489075 0.468022 0.792703 11.00000 0.13991 0.07041 = 0.11149 -0.02067 0.04988 -0.03423 PD12 4 0.023839 0.553029 0.649712 11.00000 0.17329 0.08777 = 0.22325 0.04571 0.10678 0.03501 CL19 5 -0.171322 0.382026 0.494783 11.00000 0.03250 0.11904 = 0.07266 -0.00695 -0.00017 0.00836 CL20 5 0.055731 0.389288 0.461940 11.00000 0.03674 0.09183 = 0.05613 -0.00333 0.00756 0.01226 CL21 5 0.527728 0.454098 0.901292 11.00000 0.21003 0.09239 = 0.10932 -0.01891 0.03940 -0.05614 CL22 5 0.453323 0.508263 0.830003 11.00000 0.28757 0.07165 = 0.13864 -0.02381 0.10438 -0.02827 CL23 5 0.098232 0.591874 0.654994 11.00000 0.21016 0.08576 = 0.33652 0.06386 0.17471 0.05203 CL24 5 0.021215 0.549430 0.531686 11.00000 0.20030 0.18164 = 0.19970 0.07178 0.07402 0.01955 N19 3 -0.102642 0.379383 0.644926 11.00000 0.03209 0.09383 = 0.06736 -0.00291 0.00628 0.00976 AFIX 13 H19N 2 -0.144992 0.364558 0.638271 11.00000 -1.20000 AFIX 0 N20 3 0.082337 0.383096 0.617653 11.00000 0.03505 0.08159 = 0.05754 -0.01042 0.00623 -0.00215 AFIX 13 H20N 2 0.129176 0.371547 0.596949 11.00000 -1.20000 AFIX 0 N21 3 0.534166 0.435943 0.753820 11.00000 0.06499 0.08383 = 0.12075 -0.03126 0.00580 -0.02656 AFIX 13 H21N 2 0.596646 0.433488 0.775958 11.00000 -1.20000 AFIX 0 N22 3 0.464431 0.476244 0.691446 11.00000 0.12161 0.06450 = 0.12306 -0.00914 0.04433 -0.03101 AFIX 13 H22N 2 0.490063 0.493576 0.684083 11.00000 -1.20000 AFIX 0 N23 3 0.015905 0.551178 0.741208 11.00000 0.12036 0.09646 = 0.25852 0.07346 0.11472 0.03357 AFIX 13 H23N 2 -0.012166 0.567965 0.752002 11.00000 -1.20000 AFIX 0 N24 3 -0.045491 0.519241 0.649460 11.00000 0.14677 0.12190 = 0.20209 0.06512 0.05674 -0.00695 AFIX 13 H24N 2 -0.094028 0.517897 0.612813 11.00000 -1.20000 AFIX 0 C127 1 -0.034996 0.371827 0.698314 11.00000 0.04444 0.07055 = 0.06900 -0.00025 0.00767 0.00205 C128 1 -0.061567 0.362575 0.760606 11.00000 0.04047 0.08909 = 0.09146 0.00087 0.02036 -0.00129 AFIX 43 H128 2 -0.125592 0.363152 0.772261 11.00000 -1.20000 AFIX 0 C129 1 0.003331 0.352294 0.807479 11.00000 0.06538 0.08956 = 0.05531 0.01337 0.00494 -0.01391 AFIX 43 H129 2 -0.016368 0.344901 0.848687 11.00000 -1.20000 AFIX 0 C130 1 0.097293 0.353427 0.790877 11.00000 0.03562 0.09028 = 0.06779 0.00674 0.01090 0.00576 AFIX 43 H130 2 0.143072 0.347226 0.821860 11.00000 -1.20000 AFIX 0 C131 1 0.126029 0.364027 0.726475 11.00000 0.04228 0.07240 = 0.06583 -0.00717 0.00530 0.01137 AFIX 43 H131 2 0.190271 0.364706 0.715473 11.00000 -1.20000 AFIX 0 C132 1 0.058557 0.373234 0.680726 11.00000 0.03659 0.07315 = 0.05419 -0.01179 0.01214 0.01159 C133 1 0.122928 0.409377 0.618913 11.00000 0.03197 0.07550 = 0.07260 0.00296 -0.00017 -0.00865 AFIX 23 H13A 2 0.077757 0.421091 0.639688 11.00000 -1.20000 H13B 2 0.133596 0.415078 0.571942 11.00000 -1.20000 AFIX 0 C134 1 0.218214 0.410359 0.660239 11.00000 0.04100 0.05289 = 0.08387 -0.00833 0.00433 -0.00367 C135 1 0.295850 0.402749 0.628141 11.00000 0.03468 0.10318 = 0.06917 -0.01887 0.01357 -0.01349 AFIX 43 H135 2 0.291736 0.397419 0.582296 11.00000 -1.20000 AFIX 0 C136 1 0.224924 0.419055 0.726845 11.00000 0.04688 0.05875 = 0.05221 -0.00309 0.01267 0.00314 AFIX 43 H136 2 0.170323 0.424586 0.749152 11.00000 -1.20000 AFIX 0 C137 1 0.382740 0.402648 0.662019 11.00000 0.03863 0.07158 = 0.07515 -0.01156 0.01709 0.00268 AFIX 43 H137 2 0.437068 0.396697 0.640129 11.00000 -1.20000 AFIX 0 C138 1 0.306749 0.419709 0.759572 11.00000 0.05603 0.05753 = 0.05169 -0.00197 0.00655 0.00645 AFIX 43 H138 2 0.309690 0.425889 0.804681 11.00000 -1.20000 AFIX 0 C139 1 0.387430 0.411543 0.728956 11.00000 0.03454 0.05779 = 0.08544 -0.01593 0.01172 -0.00391 C140 1 0.478916 0.411778 0.773857 11.00000 0.04150 0.07428 = 0.09945 -0.00754 -0.00115 -0.01054 AFIX 23 H14C 2 0.463228 0.412253 0.822469 11.00000 -1.20000 H14D 2 0.516544 0.396464 0.765248 11.00000 -1.20000 AFIX 0 C141 1 0.555415 0.439474 0.684109 11.00000 0.06876 0.08115 = 0.09959 -0.00318 0.01999 -0.03308 C142 1 0.611373 0.421698 0.648061 11.00000 0.05651 0.09938 = 0.10323 -0.00442 0.00886 -0.01893 AFIX 43 H142 2 0.638436 0.407499 0.670194 11.00000 -1.20000 AFIX 0 C143 1 0.624570 0.426020 0.579425 11.00000 0.05823 0.10393 = 0.10131 -0.01156 0.01111 -0.01798 AFIX 43 H143 2 0.657827 0.414042 0.553328 11.00000 -1.20000 AFIX 0 C144 1 0.590105 0.447354 0.549189 11.00000 0.07105 0.09877 = 0.10100 -0.00201 0.02288 -0.02669 AFIX 43 H144 2 0.604205 0.450311 0.503032 11.00000 -1.20000 AFIX 0 C145 1 0.535000 0.465076 0.582934 11.00000 0.09055 0.08398 = 0.10203 -0.00180 0.01882 -0.02368 AFIX 43 H145 2 0.509416 0.479293 0.559981 11.00000 -1.20000 AFIX 0 C146 1 0.518116 0.460726 0.656341 11.00000 0.08010 0.07074 = 0.10833 -0.00109 0.03211 -0.03508 C147 1 0.355864 0.478530 0.680835 11.00000 0.12275 0.07299 = 0.15216 0.01789 0.06421 0.00684 AFIX 23 H14E 2 0.346584 0.477784 0.631142 11.00000 -1.20000 H14F 2 0.330930 0.462412 0.698394 11.00000 -1.20000 AFIX 0 C148 1 0.297778 0.495154 0.700372 11.00000 0.13559 0.06434 = 0.16253 0.01292 0.07738 0.00136 C149 1 0.296567 0.520545 0.680809 11.00000 0.14981 0.06474 = 0.17404 0.01537 0.08482 0.00128 AFIX 43 H149 2 0.339324 0.526312 0.647920 11.00000 -1.20000 AFIX 0 C150 1 0.235806 0.488576 0.755060 11.00000 0.14481 0.06418 = 0.16146 0.00864 0.08117 -0.00184 AFIX 43 H150 2 0.238438 0.471989 0.773308 11.00000 -1.20000 AFIX 0 C151 1 0.233386 0.537566 0.708924 11.00000 0.15662 0.06461 = 0.17699 0.01303 0.08197 0.00576 AFIX 43 H151 2 0.232631 0.554546 0.693406 11.00000 -1.20000 AFIX 0 C152 1 0.174511 0.505239 0.780893 11.00000 0.14696 0.06665 = 0.16929 0.00096 0.08557 -0.00535 AFIX 43 H152 2 0.132028 0.500110 0.814705 11.00000 -1.20000 AFIX 0 C153 1 0.174326 0.530633 0.756794 11.00000 0.15480 0.06994 = 0.17862 0.00715 0.08545 0.00722 C154 1 0.101005 0.551299 0.786412 11.00000 0.20986 0.09415 = 0.24966 -0.10759 0.14635 -0.05788 AFIX 23 H15A 2 0.083821 0.546814 0.833248 11.00000 -1.20000 H15B 2 0.129693 0.568305 0.786967 11.00000 -1.20000 AFIX 0 C155 1 -0.050531 0.534288 0.770822 11.00000 0.17540 0.06752 = 0.20970 0.00534 0.11746 0.00429 C156 1 -0.089534 0.535533 0.832534 11.00000 0.21610 0.07578 = 0.23760 0.00026 0.14634 0.00747 AFIX 43 H156 2 -0.065980 0.546969 0.865631 11.00000 -1.20000 AFIX 0 C157 1 -0.167207 0.519345 0.847652 11.00000 0.24304 0.10197 = 0.23786 -0.00267 0.15398 -0.01941 AFIX 43 H157 2 -0.193329 0.519266 0.891569 11.00000 -1.20000 AFIX 0 C158 1 -0.203145 0.503926 0.797264 11.00000 0.22243 0.08083 = 0.23692 0.01778 0.12091 0.00159 AFIX 43 H158 2 -0.256150 0.493774 0.806343 11.00000 -1.20000 AFIX 0 C159 1 -0.164119 0.502978 0.734788 11.00000 0.19033 0.09697 = 0.20983 0.02631 0.09416 -0.01822 AFIX 43 H159 2 -0.188953 0.492009 0.701038 11.00000 -1.20000 AFIX 0 C160 1 -0.085655 0.518593 0.720469 11.00000 0.14707 0.05524 = 0.21635 0.02324 0.07040 0.01812 C161 1 0.030388 0.498887 0.645200 11.00000 0.13033 0.07311 = 0.24425 0.03301 0.07427 0.03331 AFIX 23 H16B 2 0.075978 0.500989 0.682858 11.00000 -1.20000 H16C 2 0.064004 0.500490 0.601988 11.00000 -1.20000 AFIX 0 C162 1 -0.018263 0.471497 0.649725 11.00000 0.08262 0.07274 = 0.15047 -0.02160 0.00684 0.01845 C163 1 -0.066463 0.463045 0.599334 11.00000 0.12760 0.07969 = 0.12074 0.02299 0.03285 0.01112 AFIX 43 H163 2 -0.071719 0.472932 0.559349 11.00000 -1.20000 AFIX 0 C164 1 -0.019680 0.459769 0.710197 11.00000 0.08447 0.07967 = 0.10011 0.01064 0.03545 0.02054 AFIX 43 H164 2 0.010074 0.466834 0.749050 11.00000 -1.20000 AFIX 0 C165 1 -0.113889 0.438317 0.602130 11.00000 0.08555 0.10883 = 0.10480 0.00039 0.02128 0.01491 AFIX 43 H165 2 -0.145088 0.431185 0.563958 11.00000 -1.20000 AFIX 0 C166 1 -0.068804 0.435830 0.713214 11.00000 0.07973 0.07829 = 0.10137 -0.00286 0.03678 0.02271 AFIX 43 H166 2 -0.070244 0.426748 0.754643 11.00000 -1.20000 AFIX 0 C167 1 -0.109932 0.426865 0.661092 11.00000 0.06084 0.10668 = 0.07098 -0.00888 0.02066 0.03603 C168 1 -0.164030 0.400810 0.665377 11.00000 0.03586 0.08889 = 0.08264 -0.00569 0.02470 0.01814 AFIX 23 H16D 2 -0.185324 0.398102 0.712263 11.00000 -1.20000 H16E 2 -0.219756 0.401366 0.635274 11.00000 -1.20000 AFIX 0 PART 1 CL1R 5 0.585618 0.252577 -0.026705 31.00000 0.10028 C1R 1 0.726733 0.199220 0.070756 31.00000 0.07564 C2R 1 0.661974 0.219451 0.052908 31.00000 0.06916 AFIX 43 H2R 2 0.621846 0.226425 0.085885 31.00000 -1.20000 AFIX 0 C3R 1 0.660187 0.227712 -0.008573 31.00000 0.08184 C4R 1 0.711261 0.216892 -0.060051 31.00000 0.07862 AFIX 43 H4R 2 0.702359 0.221993 -0.105772 31.00000 -1.20000 AFIX 0 C5R 1 0.776280 0.198242 -0.042650 31.00000 0.08004 AFIX 43 H5R 2 0.815715 0.191820 -0.076843 31.00000 -1.20000 AFIX 0 C6R 1 0.784785 0.189553 0.016831 31.00000 0.07786 AFIX 43 H6R 2 0.829239 0.176677 0.026248 31.00000 -1.20000 AFIX 0 C7R 1 0.731629 0.190768 0.141223 31.00000 0.08805 AFIX 13 H7R 2 0.679085 0.198613 0.166497 31.00000 -1.20000 AFIX 0 C8R 1 0.721756 0.162015 0.144456 31.00000 0.10151 AFIX 133 H8R1 2 0.752151 0.155712 0.185840 31.00000 -1.50000 H8R2 2 0.751315 0.154427 0.104929 31.00000 -1.50000 H8R3 2 0.655479 0.157496 0.144669 31.00000 -1.50000 AFIX 0 O1R 6 0.817519 0.197776 0.173309 31.00000 0.09301 PART 2 O4W 6 0.431660 0.206620 -0.115053 -31.00000 0.14311 O3W 6 0.687637 0.245400 0.082981 -31.00000 0.10855 PART 0 PART 3 C14Q 1 0.642136 0.426882 0.142258 21.00000 0.15581 C9R 1 0.550351 0.410479 0.317902 21.00000 0.10546 C10R 1 0.549301 0.416791 0.249523 21.00000 0.12982 C11R 1 0.634834 0.419715 0.215618 21.00000 0.12391 C12R 1 0.717793 0.416734 0.250051 21.00000 0.13991 C13R 1 0.718662 0.410503 0.320231 21.00000 0.15316 C14R 1 0.635004 0.407518 0.353474 21.00000 0.10103 PART 4 N5S 3 0.558877 0.398972 0.276779 -21.00000 0.15341 C5S 1 0.622222 0.405093 0.304847 -21.00000 0.19189 C5T 1 0.680530 0.410913 0.368029 -21.00000 0.11379 AFIX 133 H5T1 2 0.725558 0.424262 0.357865 -21.00000 -1.50000 H5T2 2 0.713967 0.395661 0.382523 -21.00000 -1.50000 H5T3 2 0.639546 0.416558 0.404313 -21.00000 -1.50000 AFIX 0 PART 0 CL3R 5 0.301171 0.156057 0.483704 10.50000 0.28794 C17R 1 0.110015 0.110561 0.554767 10.50000 0.25115 C18R 1 0.158170 0.132101 0.535214 10.50000 0.18255 AFIX 43 H18R 2 0.132033 0.148431 0.541018 10.50000 -1.20000 AFIX 0 C19R 1 0.243355 0.129111 0.507676 10.50000 0.23348 C20R 1 0.281499 0.106286 0.499230 10.50000 0.22457 AFIX 43 H20R 2 0.341470 0.104818 0.479763 10.50000 -1.20000 AFIX 0 C21R 1 0.233799 0.084760 0.518793 10.50000 0.26210 AFIX 43 H21R 2 0.260112 0.068448 0.513056 10.50000 -1.20000 AFIX 0 C22R 1 0.146929 0.087787 0.546849 10.50000 0.21502 AFIX 43 H22R 2 0.112965 0.073326 0.560732 10.50000 -1.20000 AFIX 0 C23R 1 0.016671 0.114978 0.584847 10.50000 0.19054 O3R 6 0.019001 0.140741 0.611122 10.50000 0.32354 AFIX 66 C1G 1 0.855515 0.407169 -0.051430 11.00000 0.13644 C2G 1 0.854510 0.380938 -0.048915 11.00000 0.08708 C3G 1 0.911354 0.368257 -0.002608 11.00000 0.08585 AFIX 43 H3G 2 0.910666 0.350329 -0.000890 11.00000 -1.20000 AFIX 65 C4G 1 0.969204 0.381808 0.041184 11.00000 0.10994 AFIX 43 H4G 2 1.008055 0.373141 0.072833 11.00000 -1.20000 AFIX 65 C5G 1 0.970211 0.408039 0.038670 11.00000 0.12600 AFIX 43 H5G 2 1.009749 0.417300 0.068600 11.00000 -1.20000 AFIX 65 C6G 1 0.913367 0.420720 -0.007636 11.00000 0.14041 AFIX 43 H6G 2 0.914055 0.438648 -0.009355 11.00000 -1.20000 AFIX 0 C7G 1 0.799542 0.419712 -0.106780 11.00000 0.13508 C8G 1 0.807091 0.448776 -0.100747 11.00000 0.14663 AFIX 133 H8G1 2 0.784735 0.456600 -0.142882 11.00000 -1.50000 H8G2 2 0.872328 0.453519 -0.092493 11.00000 -1.50000 H8G3 2 0.768990 0.454616 -0.063046 11.00000 -1.50000 AFIX 0 O1G 6 0.743878 0.411120 -0.144675 11.00000 0.15218 O2G 6 0.797412 0.368037 -0.090567 11.00000 0.12356 O1W 6 0.695549 0.088684 0.411504 11.00000 0.21837 O2W 6 -0.206266 0.514053 0.546722 11.00000 0.24831 N1S 3 0.148546 0.252032 0.155567 11.00000 0.06670 0.08410 = 0.05170 0.01176 -0.00897 0.00013 C1S 1 0.126130 0.261718 0.205643 11.00000 0.04423 0.08592 = 0.04214 0.00287 -0.01062 0.00559 C1T 1 0.093189 0.274660 0.267460 11.00000 0.02891 0.11312 = 0.06922 0.00202 0.00759 -0.00087 AFIX 133 H1T1 2 0.146196 0.282690 0.290738 11.00000 -1.50000 H1T2 2 0.064526 0.262291 0.297640 11.00000 -1.50000 H1T3 2 0.047087 0.287549 0.254837 11.00000 -1.50000 AFIX 0 N2S 3 0.342583 0.361436 0.824719 11.00000 0.06310 0.08504 = 0.06433 -0.00947 -0.01231 0.01831 C2S 1 0.370645 0.351810 0.776560 11.00000 0.02776 0.08376 = 0.05319 0.00268 -0.00669 -0.00112 C2T 1 0.401110 0.339815 0.713148 11.00000 0.05074 0.07906 = 0.05465 0.00315 0.00528 -0.00243 AFIX 133 H2T1 2 0.350510 0.340665 0.679379 11.00000 -1.50000 H2T2 2 0.417121 0.322110 0.721885 11.00000 -1.50000 H2T3 2 0.455923 0.348709 0.696087 11.00000 -1.50000 AFIX 0 N3S 3 0.455167 0.190299 0.134468 11.00000 0.23153 C3S 1 0.393457 0.200638 0.100589 11.00000 0.14245 C3T 1 0.344407 0.215853 0.063710 11.00000 0.15405 AFIX 133 H3T1 2 0.288276 0.220791 0.088167 11.00000 -1.50000 H3T2 2 0.326338 0.207413 0.021389 11.00000 -1.50000 H3T3 2 0.381309 0.230926 0.053528 11.00000 -1.50000 AFIX 0 N4S 3 0.075511 0.435345 0.859567 11.00000 0.43328 C4S 1 0.095250 0.415623 0.877999 11.00000 0.30336 C4T 1 0.157775 0.396521 0.913483 11.00000 0.11214 AFIX 133 H4T1 2 0.183100 0.403914 0.955319 11.00000 -1.50000 H4T2 2 0.209148 0.391899 0.883718 11.00000 -1.50000 H4T3 2 0.121470 0.381409 0.924336 11.00000 -1.50000 AFIX 0 HKLF 4 REM 131212-2 REM R1 = 0.0787 for 44483 Fo > 4sig(Fo) and 0.1188 for all 68909 data REM 2293 parameters refined using 512 restraints END WGHT 0.1804 0.0000 REM Instructions for potential hydrogen bonds HTAB N1 Cl14 HTAB N2 Cl20 EQIV $1 x, y, z-1 HTAB N3 Cl15_$1 HTAB N4 N2S_$1 EQIV $2 x+1, y, z-1 HTAB N5 Cl16_$2 EQIV $3 x+1, y, z HTAB N6 Cl2_$3 HTAB C14 Cl3 HTAB C19 Cl21_$1 HTAB C21 Cl4 HTAB C21 Cl17_$2 HTAB C28 Cl5 HTAB C33 Cl20_$3 HTAB C35 Cl19_$3 HTAB C35 Cl6 HTAB C42 Cl1 HTAB N8 Cl1 EQIV $4 x-1, y, z HTAB N9 O1R^a_$4 EQIV $5 -x, y-1/2, -z+1 HTAB N10 Cl23_$5 EQIV $6 -x+1, y-1/2, -z+1 HTAB N11 Cl22_$6 HTAB N12 O1W HTAB C44 Cl5 HTAB C49 Cl8 HTAB C49 Cl3R HTAB C56 Cl9 HTAB C58 Cl6_$4 HTAB C77 Cl12 HTAB N13 Cl2 HTAB N14 Cl8 EQIV $7 x, y, z+1 HTAB N15 Cl3_$7 HTAB N16 N1S_$7 EQIV $8 x-1, y, z+1 HTAB N17 Cl4_$8 HTAB N18 Cl14_$4 HTAB C98 Cl15 HTAB C105 Cl5_$8 HTAB C112 Cl17 HTAB C114 Cl1R^a_$8 HTAB C117 Cl8_$4 HTAB C119 Cl18 HTAB C119 Cl7_$4 HTAB C126 Cl13 HTAB N20 Cl13 EQIV $9 -x+1, y+1/2, -z+1 HTAB N22 Cl11_$9 EQIV $10 -x, y+1/2, -z+1 HTAB N23 Cl10_$10 HTAB N24 O2W HTAB C128 Cl17 HTAB C133 Cl20 HTAB C140 Cl21 HTAB C140 Cl17_$3 HTAB C142 Cl18_$3 HTAB C156 Cl10_$10 HTAB C168 Cl17 HTAB C5T^d Cl19_$3 HTAB C20R Cl12 HTAB C1T Cl1 HTAB C2T Cl13 HTAB C2T Cl18_$3 REM Highest difference peak 1.959, deepest hole -1.793, 1-sigma level 0.180 Q1 1 0.1320 0.4129 0.1972 11.00000 0.05 1.96 Q2 1 0.6360 0.6978 0.2104 11.00000 0.05 1.80 Q3 1 0.5061 0.0708 0.2990 11.00000 0.05 1.30 Q4 1 0.1544 0.7020 0.3901 11.00000 0.05 1.27 Q5 1 0.7785 0.9537 0.5040 11.00000 0.05 1.13 Q6 1 -0.0025 0.5418 0.6980 11.00000 0.05 1.06 Q7 1 0.4375 0.6679 0.4015 11.00000 0.05 1.00 Q8 1 0.9349 0.4447 0.3985 11.00000 0.05 0.97 Q9 1 0.2418 0.4338 0.2748 11.00000 0.05 0.97 Q10 1 0.4833 0.4187 0.2225 11.00000 0.05 0.97 Q11 1 0.8193 0.9659 0.4823 11.00000 0.05 0.97 Q12 1 0.0962 0.2606 0.9962 11.00000 0.05 0.97 Q13 1 0.2846 0.1421 0.0507 11.00000 0.05 0.95 Q14 1 0.4554 0.1950 -0.0806 11.00000 0.05 0.95 Q15 1 0.2480 0.1306 0.0451 11.00000 0.05 0.94 Q16 1 0.5140 0.4656 0.6952 11.00000 0.05 0.94 Q17 1 0.1011 0.7021 0.2689 11.00000 0.05 0.93 Q18 1 0.7501 0.0594 0.4909 11.00000 0.05 0.92 Q19 1 0.7282 0.9872 0.0370 11.00000 0.05 0.91 Q20 1 0.7345 0.4275 0.1112 11.00000 0.05 0.90 Q21 1 0.8327 0.9597 0.5097 11.00000 0.05 0.90 Q22 1 0.3988 0.3550 -0.0090 11.00000 0.05 0.90 Q23 1 -0.3679 0.2645 0.7315 11.00000 0.05 0.89 Q24 1 0.2253 0.4386 0.3007 11.00000 0.05 0.89 Q25 1 -0.0129 0.6939 0.2341 11.00000 0.05 0.88 Q26 1 -0.0445 0.5516 0.6418 11.00000 0.05 0.88 Q27 1 0.0821 0.3169 1.0255 11.00000 0.05 0.87 Q28 1 0.0242 0.6918 0.3002 11.00000 0.05 0.87 Q29 1 0.8418 0.2623 0.2798 11.00000 0.05 0.87 Q30 1 0.2341 0.0224 0.5187 11.00000 0.05 0.85 Q31 1 0.0558 0.6999 0.1794 11.00000 0.05 0.85 Q32 1 0.2620 0.1600 0.4888 11.00000 0.05 0.85 Q33 1 0.2423 0.0519 0.5096 11.00000 0.05 0.85 Q34 1 0.1672 0.7126 0.2787 11.00000 0.05 0.85 Q35 1 0.1221 0.4231 0.8923 11.00000 0.05 0.84 Q36 1 0.0958 0.4436 0.8730 11.00000 0.05 0.83 Q37 1 0.8292 0.2583 0.2681 11.00000 0.05 0.82 Q38 1 0.8647 0.3479 0.2492 11.00000 0.05 0.82 Q39 1 0.3624 0.0109 0.0110 11.00000 0.05 0.81 Q40 1 0.4253 0.1217 0.0300 11.00000 0.05 0.81 Q41 1 0.8578 0.1058 0.0116 11.00000 0.05 0.81 Q42 1 0.4481 0.1314 0.0555 11.00000 0.05 0.80 Q43 1 0.1383 0.3104 1.0049 11.00000 0.05 0.80 Q44 1 -0.0130 0.1477 0.2869 11.00000 0.05 0.79 Q45 1 0.1224 0.3088 1.0670 11.00000 0.05 0.79 Q46 1 0.3194 0.1439 0.4592 11.00000 0.05 0.78 Q47 1 1.0525 0.4182 0.0950 11.00000 0.05 0.78 Q48 1 0.7315 0.6794 0.2814 11.00000 0.05 0.77 Q49 1 0.5959 0.4108 0.2615 11.00000 0.05 0.77 Q50 1 0.8767 0.1016 0.0458 11.00000 0.05 0.77 Q51 1 0.2578 0.2967 0.6374 11.00000 0.05 0.77 Q52 1 0.1388 0.4435 0.8911 11.00000 0.05 0.76 Q53 1 0.7116 0.1008 0.4395 11.00000 0.05 0.76 Q54 1 0.3467 0.0034 0.0016 11.00000 0.05 0.76 Q55 1 0.7177 0.4382 -0.1947 11.00000 0.05 0.75 Q56 1 0.7057 0.1006 0.4567 11.00000 0.05 0.75 Q57 1 0.4382 0.2947 -0.0324 11.00000 0.05 0.74 Q58 1 0.7383 0.0911 0.5022 11.00000 0.05 0.73 Q59 1 -0.3805 0.3593 0.6823 11.00000 0.05 0.73 Q60 1 0.7062 0.6770 0.3087 11.00000 0.05 0.73 Q61 1 0.8670 0.3358 0.2199 11.00000 0.05 0.73 Q62 1 0.2677 0.0134 0.5366 11.00000 0.05 0.73 Q63 1 0.4801 0.1231 0.0334 11.00000 0.05 0.73 Q64 1 0.6022 0.2606 -0.0273 11.00000 0.05 0.73 Q65 1 0.5534 0.4125 0.2124 11.00000 0.05 0.72 Q66 1 0.3745 0.3344 -0.0896 11.00000 0.05 0.71 Q67 1 0.4130 0.1731 0.1176 11.00000 0.05 0.71 Q68 1 0.2200 0.4527 0.3842 11.00000 0.05 0.71 Q69 1 0.6468 0.4075 0.3807 11.00000 0.05 0.69 Q70 1 0.0675 0.2923 1.0926 11.00000 0.05 0.69 Q71 1 0.3392 0.1517 0.5106 11.00000 0.05 0.69 ; _shelx_res_checksum 97248 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,-Z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.23722(5) 0.31689(2) 0.40916(4) 0.0421(2) Uani 1 1 d . . . . . Pd2 Pd 0.42144(6) 0.32069(2) -0.04075(5) 0.0484(2) Uani 1 1 d . . . . . Pd3 Pd 0.84507(6) 0.28492(2) 0.27831(5) 0.0512(3) Uani 1 1 d . . . . . Cl1 Cl 0.26412(19) 0.27367(7) 0.41209(14) 0.0488(7) Uani 1 1 d . . . . . Cl2 Cl 0.07677(18) 0.31244(7) 0.41120(15) 0.0511(8) Uani 1 1 d . . . . . Cl3 Cl 0.3583(2) 0.28182(7) -0.01529(18) 0.0587(8) Uani 1 1 d . . . . . Cl4 Cl 0.4957(2) 0.30545(8) -0.13493(17) 0.0601(9) Uani 1 1 d . . . . . Cl5 Cl 0.8136(3) 0.25456(9) 0.1974(2) 0.0768(11) Uani 1 1 d . . . . . Cl6 Cl 0.8760(3) 0.25584(8) 0.3618(2) 0.0730(11) Uani 1 1 d . . . . . N1 N 0.3767(6) 0.3236(2) 0.4186(5) 0.049(3) Uani 1 1 d . . . . . H1N H 0.401462 0.313080 0.456953 0.059 Uiso 1 1 calc R U . . . N2 N 0.2241(6) 0.3552(2) 0.4031(5) 0.046(2) Uani 1 1 d . . . . . H2N H 0.176865 0.360044 0.437525 0.055 Uiso 1 1 calc R U . . . N3 N 0.3545(7) 0.3363(2) 0.0399(5) 0.052(3) Uani 1 1 d . . . . . H3N H 0.287429 0.331047 0.038690 0.062 Uiso 1 1 calc R U . . . N4 N 0.4728(7) 0.3571(2) -0.0568(6) 0.053(3) Uani 1 1 d . . . . . H4N H 0.455115 0.361701 -0.104354 0.064 Uiso 1 1 calc R U . . . N5 N 0.8140(7) 0.3122(2) 0.2102(5) 0.051(3) Uani 1 1 d . . . . . H5N H 0.842844 0.307594 0.166081 0.061 Uiso 1 1 calc R U . . . N6 N 0.8805(6) 0.3151(2) 0.3400(5) 0.051(3) Uani 1 1 d . . . . . H6N H 0.946628 0.311844 0.354172 0.062 Uiso 1 1 calc R U . . . C1 C 0.3884(8) 0.3508(3) 0.4372(6) 0.044(3) Uani 1 1 d . . . . . C2 C 0.4676(9) 0.3596(3) 0.4676(7) 0.057(3) Uani 1 1 d . . . . . H2A H 0.517512 0.348391 0.478131 0.069 Uiso 1 1 calc R U . . . C3 C 0.4747(9) 0.3854(3) 0.4831(7) 0.061(4) Uani 1 1 d . . . . . H3A H 0.529533 0.391691 0.504674 0.073 Uiso 1 1 calc R U . . . C4 C 0.4044(12) 0.4012(3) 0.4677(8) 0.068(4) Uani 1 1 d . . . . . H4A H 0.411643 0.418718 0.476133 0.082 Uiso 1 1 calc R U . . . C5 C 0.3198(10) 0.3923(3) 0.4391(7) 0.060(4) Uani 1 1 d . . . . . H5A H 0.269453 0.403412 0.429397 0.072 Uiso 1 1 calc R U . . . C6 C 0.3130(8) 0.3666(2) 0.4257(6) 0.046(3) Uani 1 1 d . . . . . C7 C 0.1887(8) 0.3654(3) 0.3367(6) 0.050(3) Uani 1 1 d . . . . . H7A H 0.191597 0.384038 0.337721 0.060 Uiso 1 1 calc R U . . . H7B H 0.122591 0.360414 0.330324 0.060 Uiso 1 1 calc R U . . . C8 C 0.2450(8) 0.3557(3) 0.2768(6) 0.047(3) Uani 1 1 d . . . . . C9 C 0.2121(9) 0.3356(3) 0.2384(7) 0.055(3) Uani 1 1 d . . . . . H9A H 0.153988 0.328128 0.249476 0.066 Uiso 1 1 calc R U . . . C10 C 0.3273(9) 0.3662(3) 0.2572(6) 0.054(3) Uani 1 1 d . . . . . H10A H 0.349106 0.380554 0.281388 0.064 Uiso 1 1 calc R U . . . C11 C 0.2606(9) 0.3264(3) 0.1857(6) 0.054(3) Uani 1 1 d . . . . . H11A H 0.235675 0.312570 0.160643 0.065 Uiso 1 1 calc R U . . . C12 C 0.3808(8) 0.3574(3) 0.2051(7) 0.051(3) Uani 1 1 d . . . . . H12A H 0.438890 0.365124 0.195091 0.061 Uiso 1 1 calc R U . . . C13 C 0.3475(9) 0.3367(3) 0.1667(6) 0.056(3) Uani 1 1 d . . . . . C14 C 0.3995(10) 0.3276(3) 0.1071(6) 0.054(3) Uani 1 1 d . . . . . H14A H 0.401713 0.308899 0.108029 0.065 Uiso 1 1 calc R U . . . H14B H 0.464368 0.333914 0.109812 0.065 Uiso 1 1 calc R U . . . C15 C 0.3607(9) 0.3643(3) 0.0301(7) 0.053(3) Uani 1 1 d . . . . . C16 C 0.3042(12) 0.3808(4) 0.0677(7) 0.073(5) Uani 1 1 d . . . . . H16A H 0.260734 0.374639 0.099554 0.087 Uiso 1 1 calc R U . . . C17 C 0.3148(15) 0.4069(4) 0.0562(9) 0.084(5) Uani 1 1 d . . . . . H17A H 0.276756 0.418386 0.080387 0.101 Uiso 1 1 calc R U . . . C18 C 0.3717(15) 0.4155(3) 0.0157(10) 0.079(5) Uani 1 1 d . . . . . H18 H 0.376897 0.433230 0.009722 0.095 Uiso 1 1 calc R U . . . C19 C 0.4280(13) 0.3994(4) -0.0211(8) 0.074(5) Uani 1 1 d . . . . . H19A H 0.472062 0.406096 -0.051733 0.088 Uiso 1 1 calc R U . . . C20 C 0.4203(10) 0.3737(3) -0.0133(6) 0.063(4) Uani 1 1 d . . . . . C21 C 0.5749(9) 0.3594(3) -0.0517(7) 0.059(4) Uani 1 1 d . . . . . H21A H 0.592252 0.377518 -0.053778 0.071 Uiso 1 1 calc R U . . . H21B H 0.603450 0.350807 -0.090713 0.071 Uiso 1 1 calc R U . . . C22 C 0.6144(9) 0.3479(3) 0.0148(6) 0.055(3) Uani 1 1 d . . . . . C23 C 0.6399(9) 0.3230(3) 0.0164(7) 0.058(3) Uani 1 1 d . . . . . H23A H 0.635773 0.313162 -0.023812 0.069 Uiso 1 1 calc R U . . . C24 C 0.6206(10) 0.3625(3) 0.0737(7) 0.061(4) Uani 1 1 d . . . . . H24A H 0.604711 0.379946 0.071737 0.073 Uiso 1 1 calc R U . . . C25 C 0.6717(8) 0.3118(3) 0.0761(6) 0.053(3) Uani 1 1 d . . . . . H25 H 0.690730 0.294621 0.076387 0.064 Uiso 1 1 calc R U . . . C26 C 0.6491(9) 0.3523(3) 0.1339(7) 0.057(4) Uani 1 1 d . . . . . H26 H 0.651503 0.362230 0.173898 0.069 Uiso 1 1 calc R U . . . C27 C 0.6755(8) 0.3259(3) 0.1352(6) 0.055(3) Uani 1 1 d . . . . . C28 C 0.7070(8) 0.3137(3) 0.1995(6) 0.056(3) Uani 1 1 d . . . . . H28A H 0.681441 0.296297 0.200733 0.067 Uiso 1 1 calc R U . . . H28B H 0.680017 0.323072 0.237876 0.067 Uiso 1 1 calc R U . . . C29 C 0.8590(6) 0.3374(2) 0.2355(5) 0.038(3) Uani 1 1 d . . . . . C30 C 0.8649(10) 0.3571(3) 0.1876(7) 0.059(3) Uani 1 1 d . . . . . H30 H 0.844051 0.355631 0.141943 0.070 Uiso 1 1 calc R U . . . C31 C 0.9060(12) 0.3796(4) 0.2156(9) 0.074(4) Uani 1 1 d . . . . . H31 H 0.914787 0.394101 0.187942 0.089 Uiso 1 1 calc R U . . . C32 C 0.9326(10) 0.3801(3) 0.2831(7) 0.059(3) Uani 1 1 d . . . . . H32 H 0.959011 0.395094 0.301340 0.070 Uiso 1 1 calc R U . . . C33 C 0.9224(10) 0.3596(4) 0.3245(7) 0.066(4) Uani 1 1 d . . . . . H33 H 0.941349 0.360713 0.370625 0.080 Uiso 1 1 calc R U . . . C34 C 0.8845(8) 0.3373(3) 0.2998(6) 0.052(3) Uani 1 1 d . . . . . C35 C 0.8286(8) 0.3178(3) 0.4052(6) 0.054(3) Uani 1 1 d . . . . . H35A H 0.845647 0.334015 0.427176 0.065 Uiso 1 1 calc R U . . . H35B H 0.846204 0.303926 0.436315 0.065 Uiso 1 1 calc R U . . . C36 C 0.7250(8) 0.3172(3) 0.3915(5) 0.051(3) Uani 1 1 d . . . . . C37 C 0.6741(9) 0.2967(3) 0.4053(6) 0.048(3) Uani 1 1 d . . . . . H37 H 0.703540 0.282037 0.423094 0.058 Uiso 1 1 calc R U . . . C38 C 0.6801(9) 0.3395(3) 0.3653(6) 0.050(3) Uani 1 1 d . . . . . H38 H 0.714849 0.354510 0.358048 0.060 Uiso 1 1 calc R U . . . C39 C 0.5767(8) 0.2968(3) 0.3937(6) 0.052(3) Uani 1 1 d . . . . . H39 H 0.540856 0.282476 0.405758 0.063 Uiso 1 1 calc R U . . . C40 C 0.5843(8) 0.3387(3) 0.3508(7) 0.054(3) Uani 1 1 d . . . . . H40 H 0.554411 0.352882 0.330819 0.064 Uiso 1 1 calc R U . . . C41 C 0.5331(8) 0.3173(3) 0.3653(6) 0.045(3) Uani 1 1 d . . . . . C42 C 0.4265(7) 0.3157(3) 0.3547(6) 0.050(3) Uani 1 1 d . . . . . H42A H 0.407269 0.326881 0.316858 0.060 Uiso 1 1 calc R U . . . H42B H 0.408800 0.298178 0.342625 0.060 Uiso 1 1 calc R U . . . Pd4 Pd 0.53493(6) 0.23023(2) 0.42884(5) 0.0559(3) Uani 1 1 d D . . . . Pd5 Pd 0.02031(12) 0.14199(3) 0.19812(7) 0.0812(4) Uani 1 1 d D . . . . Pd6 Pd 0.47820(18) 0.05988(4) 0.34957(15) 0.1436(10) Uani 1 1 d D . . . . Cl7 Cl 0.6729(2) 0.23196(9) 0.4897(2) 0.0711(10) Uani 1 1 d . . . . . Cl8 Cl 0.4451(2) 0.22466(8) 0.52286(17) 0.0631(9) Uani 1 1 d . . . . . Cl9 Cl -0.0049(5) 0.15433(11) 0.0877(3) 0.1047(17) Uani 1 1 d . . . . . Cl10 Cl 0.0548(6) 0.10168(11) 0.1653(3) 0.116(2) Uani 1 1 d . . . . . Cl11 Cl 0.4028(6) 0.02142(13) 0.3550(5) 0.155(4) Uani 1 1 d . . . . . Cl12 Cl 0.4813(8) 0.0658(2) 0.4663(5) 0.185(4) Uani 1 1 d . . . . . N7 N 0.6045(7) 0.2348(2) 0.3391(5) 0.055(3) Uani 1 1 d D . . . . H7N H 0.647087 0.249624 0.345299 0.066 Uiso 1 1 calc R U . . . N8 N 0.4167(6) 0.2298(2) 0.3698(5) 0.049(2) Uani 1 1 d D . . . . H8N H 0.369431 0.241057 0.390986 0.059 Uiso 1 1 calc R U . . . N9 N -0.0318(9) 0.1755(2) 0.2314(6) 0.072(4) Uani 1 1 d D . . . . H9N H -0.093584 0.177696 0.207992 0.087 Uiso 1 1 calc R U . . . N10 N 0.0434(11) 0.1336(3) 0.2986(6) 0.093(5) Uani 1 1 d D . . . . H10N H 0.020532 0.116125 0.307988 0.112 Uiso 1 1 calc R U . . . N11 N 0.4793(15) 0.0581(3) 0.2465(8) 0.154(9) Uani 1 1 d D U . . . H11N H 0.503965 0.040813 0.237033 0.185 Uiso 1 1 calc R U . . . N12 N 0.5496(13) 0.0933(3) 0.3373(10) 0.148(8) Uani 1 1 d D U . . . H12N H 0.601755 0.093908 0.371355 0.177 Uiso 1 1 calc R U . . . C43 C 0.5346(8) 0.2421(3) 0.2863(7) 0.059(4) Uani 1 1 d D . . . . C44 C 0.5628(9) 0.2520(3) 0.2234(7) 0.061(4) Uani 1 1 d . . . . . H44 H 0.626813 0.252955 0.211959 0.073 Uiso 1 1 calc R U . . . C45 C 0.4963(10) 0.2599(4) 0.1805(8) 0.070(4) Uani 1 1 d . . . . . H45 H 0.514908 0.266218 0.137790 0.084 Uiso 1 1 calc R U . . . C46 C 0.3983(11) 0.2595(3) 0.1948(9) 0.070(4) Uani 1 1 d . . . . . H46 H 0.352584 0.265471 0.163484 0.084 Uiso 1 1 calc R U . . . C47 C 0.3753(9) 0.2498(3) 0.2574(6) 0.051(3) Uani 1 1 d . . . . . H47 H 0.311571 0.249623 0.269762 0.061 Uiso 1 1 calc R U . . . C48 C 0.4408(10) 0.2404(3) 0.3026(7) 0.062(4) Uani 1 1 d D . . . . C49 C 0.3768(9) 0.2030(3) 0.3668(8) 0.056(3) Uani 1 1 d D . . . . H49A H 0.423061 0.191668 0.345827 0.068 Uiso 1 1 calc R U . . . H49B H 0.366261 0.196968 0.413488 0.068 Uiso 1 1 calc R U . . . C50 C 0.2861(8) 0.2015(3) 0.3270(7) 0.056(3) Uani 1 1 d D . . . . C51 C 0.2073(10) 0.2100(3) 0.3584(8) 0.061(4) Uani 1 1 d . . . . . H51 H 0.210711 0.215781 0.403829 0.073 Uiso 1 1 calc R U . . . C52 C 0.2825(10) 0.1926(3) 0.2624(7) 0.053(3) Uani 1 1 d . . . . . H52 H 0.338489 0.187349 0.241498 0.064 Uiso 1 1 calc R U . . . C53 C 0.1185(10) 0.2101(3) 0.3220(7) 0.063(4) Uani 1 1 d . . . . . H53 H 0.064060 0.216849 0.342079 0.075 Uiso 1 1 calc R U . . . C54 C 0.1975(11) 0.1911(3) 0.2260(8) 0.062(4) Uani 1 1 d . . . . . H54 H 0.196762 0.184084 0.181672 0.074 Uiso 1 1 calc R U . . . C55 C 0.1152(9) 0.1995(3) 0.2538(7) 0.057(3) Uani 1 1 d D . . . . C56 C 0.0231(11) 0.1994(3) 0.2169(9) 0.070(4) Uani 1 1 d D . . . . H56A H 0.033686 0.200714 0.167620 0.084 Uiso 1 1 calc R U . . . H56B H -0.013749 0.214312 0.230829 0.084 Uiso 1 1 calc R U . . . C57 C -0.0523(12) 0.1724(4) 0.3040(8) 0.081(5) Uani 1 1 d D . . . . C58 C -0.1084(10) 0.1890(4) 0.3379(10) 0.087(6) Uani 1 1 d . . . . . H58 H -0.133482 0.203039 0.313736 0.104 Uiso 1 1 calc R U . . . C59 C -0.1297(10) 0.1865(4) 0.4042(10) 0.078(5) Uani 1 1 d . . . . . H59 H -0.167545 0.198760 0.425688 0.093 Uiso 1 1 calc R U . . . C60 C -0.0989(15) 0.1677(5) 0.4374(12) 0.100(7) Uani 1 1 d . . . . . H60 H -0.116946 0.165211 0.483048 0.120 Uiso 1 1 calc R U . . . C61 C -0.0333(14) 0.1492(4) 0.4041(10) 0.086(5) Uani 1 1 d . . . . . H61 H -0.004304 0.136168 0.430050 0.104 Uiso 1 1 calc R U . . . C62 C -0.0148(8) 0.1514(2) 0.3320(9) 0.064(4) Uani 1 1 d D . . . . C63 C 0.1405(12) 0.1364(3) 0.3264(10) 0.085(5) Uani 1 1 d D . . . . H63A H 0.140561 0.134627 0.376294 0.101 Uiso 1 1 calc R U . . . H63B H 0.165504 0.153287 0.315052 0.101 Uiso 1 1 calc R U . . . C64 C 0.2009(18) 0.1156(4) 0.2947(13) 0.112(8) Uani 1 1 d D . . . . C65 C 0.2046(18) 0.0932(4) 0.3229(14) 0.114(8) Uani 1 1 d . . . . . H65 H 0.173867 0.089755 0.364168 0.137 Uiso 1 1 calc R U . . . C66 C 0.2630(18) 0.1217(4) 0.2369(12) 0.104(7) Uani 1 1 d . . . . . H66 H 0.268088 0.138735 0.222168 0.125 Uiso 1 1 calc R U . . . C67 C 0.260(2) 0.0733(5) 0.287(2) 0.172(17) Uani 1 1 d . . . . . H67 H 0.254141 0.056272 0.301572 0.206 Uiso 1 1 calc R U . . . C68 C 0.310(2) 0.1044(5) 0.2066(15) 0.144(12) Uani 1 1 d . . . . . H68 H 0.339416 0.108635 0.165310 0.172 Uiso 1 1 calc R U . . . C69 C 0.320(3) 0.0784(4) 0.2326(19) 0.164(15) Uani 1 1 d D . . . . C70 C 0.3875(19) 0.0593(5) 0.2044(15) 0.168(10) Uani 1 1 d D U . . . H70A H 0.401875 0.063761 0.157020 0.202 Uiso 1 1 calc R U . . . H70B H 0.357620 0.042405 0.204129 0.202 Uiso 1 1 calc R U . . . C71 C 0.5524(17) 0.0749(4) 0.2221(14) 0.180(9) Uani 1 1 d D U . . . C72 C 0.586(2) 0.0743(5) 0.1572(14) 0.232(14) Uani 1 1 d D U . . . H72 H 0.557654 0.063636 0.124318 0.278 Uiso 1 1 calc R U . . . C73 C 0.6604(19) 0.0893(5) 0.1399(14) 0.244(15) Uani 1 1 d D U . . . H73 H 0.684123 0.088643 0.095282 0.292 Uiso 1 1 calc R U . . . C74 C 0.7007(16) 0.1054(5) 0.1871(15) 0.210(13) Uani 1 1 d D U . . . H74 H 0.754217 0.114995 0.175898 0.252 Uiso 1 1 calc R U . . . C75 C 0.6626(15) 0.1073(4) 0.2511(13) 0.178(10) Uani 1 1 d D U . . . H75 H 0.686051 0.119397 0.282408 0.213 Uiso 1 1 calc R U . . . C76 C 0.5905(16) 0.0916(4) 0.2688(11) 0.161(8) Uani 1 1 d D U . . . C77 C 0.4825(15) 0.1157(3) 0.3514(15) 0.114(8) Uani 1 1 d D . . . . H77A H 0.427149 0.114447 0.321145 0.137 Uiso 1 1 calc R U . . . H77B H 0.461027 0.114751 0.398774 0.137 Uiso 1 1 calc R U . . . C78 C 0.5299(15) 0.1399(4) 0.3403(13) 0.097(6) Uani 1 1 d D . . . . C79 C 0.5749(16) 0.1506(5) 0.3924(12) 0.101(7) Uani 1 1 d . . . . . H79 H 0.578039 0.141955 0.434546 0.121 Uiso 1 1 calc R U . . . C80 C 0.5186(15) 0.1532(4) 0.2779(13) 0.096(6) Uani 1 1 d . . . . . H80 H 0.480884 0.146512 0.242185 0.115 Uiso 1 1 calc R U . . . C81 C 0.6178(12) 0.1743(5) 0.3861(10) 0.085(6) Uani 1 1 d . . . . . H81 H 0.648920 0.181247 0.424469 0.102 Uiso 1 1 calc R U . . . C82 C 0.5649(12) 0.1762(4) 0.2709(10) 0.081(5) Uani 1 1 d . . . . . H82 H 0.562821 0.184745 0.228609 0.097 Uiso 1 1 calc R U . . . C83 C 0.6167(10) 0.1875(3) 0.3282(9) 0.067(4) Uani 1 1 d D . . . . C84 C 0.6662(10) 0.2122(3) 0.3194(9) 0.073(5) Uani 1 1 d D . . . . H84A H 0.684841 0.214008 0.271636 0.088 Uiso 1 1 calc R U . . . H84B H 0.723551 0.212288 0.347862 0.088 Uiso 1 1 calc R U . . . Pd7 Pd 0.25928(5) 0.29667(2) 0.57250(4) 0.0424(2) Uani 1 1 d . . . . . Pd8 Pd 0.07317(6) 0.29299(2) 1.02213(4) 0.0465(2) Uani 1 1 d . . . . . Pd9 Pd -0.35087(6) 0.33030(2) 0.69853(5) 0.0571(3) Uani 1 1 d . . . . . Cl13 Cl 0.2331(2) 0.33965(7) 0.56885(15) 0.0489(7) Uani 1 1 d . . . . . Cl14 Cl 0.41916(18) 0.30063(7) 0.56995(15) 0.0520(8) Uani 1 1 d . . . . . Cl15 Cl 0.1393(2) 0.33130(7) 0.99608(18) 0.0558(8) Uani 1 1 d . . . . . Cl16 Cl -0.0022(2) 0.30906(7) 1.11544(16) 0.0553(8) Uani 1 1 d . . . . . Cl17 Cl -0.3229(2) 0.36290(9) 0.7744(2) 0.0683(9) Uani 1 1 d . . . . . Cl18 Cl -0.3836(3) 0.35782(9) 0.6114(2) 0.0735(11) Uani 1 1 d . . . . . N13 N 0.1201(6) 0.2904(2) 0.5639(4) 0.043(2) Uani 1 1 d . . . . . H13N H 0.095425 0.301172 0.526108 0.051 Uiso 1 1 calc R U . . . N14 N 0.2707(6) 0.2584(2) 0.5788(4) 0.045(2) Uani 1 1 d . . . . . H14N H 0.317616 0.253340 0.544320 0.054 Uiso 1 1 calc R U . . . N15 N 0.1404(7) 0.2762(2) 0.9426(5) 0.050(3) Uani 1 1 d . . . . . H15N H 0.207744 0.281019 0.945926 0.060 Uiso 1 1 calc R U . . . N16 N 0.0192(7) 0.2583(2) 1.0390(5) 0.053(3) Uani 1 1 d . . . . . H16N H 0.034021 0.253906 1.087206 0.064 Uiso 1 1 calc R U . . . N17 N -0.3178(7) 0.3033(3) 0.7710(5) 0.058(3) Uani 1 1 d . . . . . H17N H -0.346559 0.308302 0.814848 0.070 Uiso 1 1 calc R U . . . N18 N -0.3840(7) 0.3005(3) 0.6411(6) 0.067(4) Uani 1 1 d . . . . . H18N H -0.450019 0.303501 0.626418 0.080 Uiso 1 1 calc R U . . . C85 C 0.1082(8) 0.2634(3) 0.5437(6) 0.046(3) Uani 1 1 d . . . . . C86 C 0.0281(8) 0.2549(3) 0.5115(6) 0.056(3) Uani 1 1 d . . . . . H86 H -0.021046 0.266400 0.501468 0.067 Uiso 1 1 calc R U . . . C87 C 0.0191(9) 0.2293(3) 0.4935(7) 0.058(3) Uani 1 1 d . . . . . H87 H -0.034501 0.223617 0.469239 0.069 Uiso 1 1 calc R U . . . C88 C 0.0909(10) 0.2122(3) 0.5121(7) 0.060(4) Uani 1 1 d . . . . . H88 H 0.082903 0.194655 0.504452 0.072 Uiso 1 1 calc R U . . . C89 C 0.1732(10) 0.2212(3) 0.5417(7) 0.059(4) Uani 1 1 d . . . . . H89 H 0.222814 0.209914 0.552285 0.071 Uiso 1 1 calc R U . . . C90 C 0.1819(8) 0.2477(3) 0.5558(6) 0.049(3) Uani 1 1 d . . . . . C91 C 0.3067(9) 0.2479(3) 0.6461(6) 0.056(3) Uani 1 1 d . . . . . H91A H 0.303951 0.229257 0.644574 0.067 Uiso 1 1 calc R U . . . H91B H 0.372917 0.252842 0.652125 0.067 Uiso 1 1 calc R U . . . C92 C 0.2537(8) 0.2569(3) 0.7053(5) 0.046(3) Uani 1 1 d . . . . . C93 C 0.2882(9) 0.2772(3) 0.7434(7) 0.058(4) Uani 1 1 d . . . . . H93 H 0.346720 0.284381 0.732248 0.070 Uiso 1 1 calc R U . . . C94 C 0.1671(8) 0.2457(3) 0.7220(6) 0.050(3) Uani 1 1 d . . . . . H94 H 0.142208 0.231891 0.696848 0.060 Uiso 1 1 calc R U . . . C95 C 0.2373(9) 0.2873(3) 0.7986(6) 0.056(3) Uani 1 1 d . . . . . H95 H 0.261016 0.301213 0.823852 0.068 Uiso 1 1 calc R U . . . C96 C 0.1194(8) 0.2560(3) 0.7780(6) 0.050(3) Uani 1 1 d . . . . . H96 H 0.061992 0.248542 0.790700 0.060 Uiso 1 1 calc R U . . . C97 C 0.1522(8) 0.2763(3) 0.8149(6) 0.044(3) Uani 1 1 d . . . . . C98 C 0.1018(9) 0.2867(3) 0.8767(5) 0.050(3) Uani 1 1 d . . . . . H98A H 0.107634 0.305351 0.877249 0.060 Uiso 1 1 calc R U . . . H98B H 0.034707 0.282518 0.872847 0.060 Uiso 1 1 calc R U . . . C99 C 0.1344(9) 0.2493(3) 0.9504(7) 0.054(3) Uani 1 1 d . . . . . C100 C 0.1920(11) 0.2325(3) 0.9166(7) 0.059(3) Uani 1 1 d . . . . . H100 H 0.237439 0.238962 0.886641 0.071 Uiso 1 1 calc R U . . . C101 C 0.1849(13) 0.2062(3) 0.9257(8) 0.073(4) Uani 1 1 d . . . . . H101 H 0.228231 0.195364 0.904320 0.087 Uiso 1 1 calc R U . . . C102 C 0.1165(13) 0.1961(4) 0.9646(9) 0.081(5) Uani 1 1 d . . . . . H102 H 0.105695 0.178410 0.965527 0.097 Uiso 1 1 calc R U . . . C103 C 0.0600(11) 0.2135(3) 1.0053(8) 0.066(4) Uani 1 1 d . . . . . H103 H 0.016870 0.207309 1.037326 0.079 Uiso 1 1 calc R U . . . C104 C 0.0721(9) 0.2397(3) 0.9951(7) 0.056(3) Uani 1 1 d . . . . . C105 C -0.0874(9) 0.2558(3) 1.0296(7) 0.061(4) Uani 1 1 d . . . . . H10B H -0.105153 0.237714 1.029747 0.073 Uiso 1 1 calc R U . . . H10C H -0.119291 0.264202 1.067603 0.073 Uiso 1 1 calc R U . . . C106 C -0.1171(8) 0.2676(3) 0.9644(7) 0.057(4) Uani 1 1 d . . . . . C107 C -0.1457(8) 0.2932(3) 0.9638(6) 0.054(3) Uani 1 1 d . . . . . H107 H -0.144048 0.302924 1.004266 0.065 Uiso 1 1 calc R U . . . C108 C -0.1177(9) 0.2538(3) 0.9025(7) 0.065(4) Uani 1 1 d . . . . . H108 H -0.097391 0.236763 0.901717 0.078 Uiso 1 1 calc R U . . . C109 C -0.1762(9) 0.3040(3) 0.9030(6) 0.054(3) Uani 1 1 d . . . . . H109 H -0.195089 0.321236 0.902655 0.065 Uiso 1 1 calc R U . . . C110 C -0.1483(10) 0.2656(3) 0.8428(7) 0.064(4) Uani 1 1 d . . . . . H110 H -0.147736 0.256597 0.801317 0.077 Uiso 1 1 calc R U . . . C111 C -0.1797(9) 0.2906(4) 0.8438(6) 0.063(4) Uani 1 1 d . . . . . C112 C -0.2129(8) 0.3033(3) 0.7797(6) 0.055(3) Uani 1 1 d . . . . . H11B H -0.185123 0.294496 0.740517 0.067 Uiso 1 1 calc R U . . . H11C H -0.190226 0.320909 0.779495 0.067 Uiso 1 1 calc R U . . . C113 C -0.3612(7) 0.2776(3) 0.7470(5) 0.049(3) Uani 1 1 d . . . . . C114 C -0.3664(9) 0.2596(3) 0.7949(7) 0.061(4) Uani 1 1 d . . . . . H114 H -0.346436 0.262249 0.840388 0.074 Uiso 1 1 calc R U . . . C115 C -0.4042(11) 0.2364(4) 0.7716(8) 0.067(4) Uani 1 1 d . . . . . H115 H -0.408615 0.222130 0.800592 0.081 Uiso 1 1 calc R U . . . C116 C -0.4354(10) 0.2353(4) 0.7021(8) 0.071(4) Uani 1 1 d . . . . . H116 H -0.463422 0.220224 0.685663 0.085 Uiso 1 1 calc R U . . . C117 C -0.4265(9) 0.2544(4) 0.6611(9) 0.069(4) Uani 1 1 d . . . . . H117 H -0.446227 0.252826 0.615175 0.083 Uiso 1 1 calc R U . . . C118 C -0.3878(8) 0.2776(3) 0.6841(7) 0.061(4) Uani 1 1 d . . . . . C119 C -0.3322(9) 0.2961(4) 0.5766(7) 0.062(4) Uani 1 1 d . . . . . H11D H -0.347345 0.309641 0.543870 0.075 Uiso 1 1 calc R U . . . H11E H -0.351949 0.279764 0.556473 0.075 Uiso 1 1 calc R U . . . C120 C -0.2260(7) 0.2956(3) 0.5906(5) 0.048(3) Uani 1 1 d . . . . . C121 C -0.1754(8) 0.3178(4) 0.5776(6) 0.060(4) Uani 1 1 d . . . . . H121 H -0.206642 0.332481 0.561794 0.072 Uiso 1 1 calc R U . . . C122 C -0.1830(9) 0.2744(3) 0.6164(7) 0.059(4) Uani 1 1 d . . . . . H122 H -0.218441 0.259555 0.623923 0.071 Uiso 1 1 calc R U . . . C123 C -0.0779(9) 0.3180(3) 0.5883(6) 0.054(3) Uani 1 1 d . . . . . H123 H -0.042063 0.332408 0.576713 0.064 Uiso 1 1 calc R U . . . C124 C -0.0870(8) 0.2747(3) 0.6316(7) 0.056(3) Uani 1 1 d . . . . . H124 H -0.057569 0.260407 0.651784 0.067 Uiso 1 1 calc R U . . . C125 C -0.0351(8) 0.2966(3) 0.6164(6) 0.050(3) Uani 1 1 d . . . . . C126 C 0.0685(7) 0.2975(3) 0.6277(6) 0.048(3) Uani 1 1 d . . . . . H12B H 0.086219 0.285778 0.664647 0.058 Uiso 1 1 calc R U . . . H12C H 0.086787 0.314807 0.641812 0.058 Uiso 1 1 calc R U . . . Pd10 Pd -0.03382(7) 0.38357(2) 0.55614(6) 0.0571(3) Uani 1 1 d . . . . . Pd11 Pd 0.48907(15) 0.46802(3) 0.79270(10) 0.1068(6) Uani 1 1 d . . . . . Pd12 Pd 0.0238(2) 0.55303(4) 0.64971(17) 0.1605(13) Uani 1 1 d . . . . . Cl19 Cl -0.1713(2) 0.38203(10) 0.4948(2) 0.0747(11) Uani 1 1 d . . . . . Cl20 Cl 0.0557(2) 0.38929(8) 0.46194(17) 0.0615(9) Uani 1 1 d . . . . . Cl21 Cl 0.5277(6) 0.45410(12) 0.9013(3) 0.137(3) Uani 1 1 d . . . . . Cl22 Cl 0.4533(8) 0.50826(12) 0.8300(4) 0.165(4) Uani 1 1 d . . . . . Cl23 Cl 0.0982(7) 0.59187(14) 0.6550(7) 0.209(6) Uani 1 1 d . . . . . Cl24 Cl 0.0212(8) 0.5494(2) 0.5317(6) 0.193(5) Uani 1 1 d . . . . . N19 N -0.1026(7) 0.3794(3) 0.6449(6) 0.064(3) Uani 1 1 d D . . . . H19N H -0.144992 0.364558 0.638271 0.077 Uiso 1 1 calc R U . . . N20 N 0.0823(7) 0.3831(2) 0.6177(6) 0.058(3) Uani 1 1 d D . . . . H20N H 0.129176 0.371547 0.596949 0.070 Uiso 1 1 calc R U . . . N21 N 0.5342(11) 0.4359(3) 0.7538(9) 0.090(5) Uani 1 1 d D . . . . H21N H 0.596646 0.433488 0.775958 0.108 Uiso 1 1 calc R U . . . N22 N 0.4644(12) 0.4762(3) 0.6914(9) 0.103(4) Uani 1 1 d D U . . . H22N H 0.490063 0.493576 0.684083 0.123 Uiso 1 1 calc R U . . . N23 N 0.0159(14) 0.5512(4) 0.7412(12) 0.157(10) Uani 1 1 d D U . . . H23N H -0.012166 0.567965 0.752002 0.189 Uiso 1 1 calc R U . . . N24 N -0.0455(16) 0.5192(4) 0.6495(13) 0.156(10) Uani 1 1 d D . . . . H24N H -0.094028 0.517897 0.612813 0.188 Uiso 1 1 calc R U . . . C127 C -0.0350(10) 0.3718(3) 0.6983(8) 0.061(4) Uani 1 1 d . . . . . C128 C -0.0616(11) 0.3626(4) 0.7606(9) 0.073(4) Uani 1 1 d . . . . . H128 H -0.125592 0.363152 0.772261 0.088 Uiso 1 1 calc R U . . . C129 C 0.0033(12) 0.3523(4) 0.8075(8) 0.070(4) Uani 1 1 d . . . . . H129 H -0.016368 0.344901 0.848687 0.084 Uiso 1 1 calc R U . . . C130 C 0.0973(10) 0.3534(3) 0.7909(8) 0.064(4) Uani 1 1 d . . . . . H130 H 0.143072 0.347226 0.821860 0.077 Uiso 1 1 calc R U . . . C131 C 0.1260(10) 0.3640(3) 0.7265(8) 0.060(4) Uani 1 1 d . . . . . H131 H 0.190271 0.364706 0.715473 0.072 Uiso 1 1 calc R U . . . C132 C 0.0586(9) 0.3732(3) 0.6807(7) 0.055(3) Uani 1 1 d . . . . . C133 C 0.1229(9) 0.4094(3) 0.6189(8) 0.060(4) Uani 1 1 d D . . . . H13A H 0.077757 0.421091 0.639688 0.072 Uiso 1 1 calc R U . . . H13B H 0.133596 0.415078 0.571942 0.072 Uiso 1 1 calc R U . . . C134 C 0.2182(9) 0.4104(3) 0.6602(8) 0.059(4) Uani 1 1 d D . . . . C135 C 0.2958(10) 0.4027(3) 0.6281(8) 0.069(4) Uani 1 1 d . . . . . H135 H 0.291736 0.397419 0.582296 0.083 Uiso 1 1 calc R U . . . C136 C 0.2249(10) 0.4191(3) 0.7268(7) 0.053(3) Uani 1 1 d . . . . . H136 H 0.170323 0.424586 0.749152 0.063 Uiso 1 1 calc R U . . . C137 C 0.3827(10) 0.4026(3) 0.6620(8) 0.062(4) Uani 1 1 d . . . . . H137 H 0.437068 0.396697 0.640129 0.074 Uiso 1 1 calc R U . . . C138 C 0.3067(10) 0.4197(3) 0.7596(7) 0.055(3) Uani 1 1 d . . . . . H138 H 0.309690 0.425889 0.804681 0.066 Uiso 1 1 calc R U . . . C139 C 0.3874(9) 0.4115(3) 0.7290(8) 0.059(4) Uani 1 1 d D . . . . C140 C 0.4789(10) 0.4118(3) 0.7739(9) 0.072(4) Uani 1 1 d D . . . . H14C H 0.463228 0.412253 0.822469 0.086 Uiso 1 1 calc R U . . . H14D H 0.516544 0.396464 0.765248 0.086 Uiso 1 1 calc R U . . . C141 C 0.5554(13) 0.4395(3) 0.6841(9) 0.083(3) Uani 1 1 d D U . . . C142 C 0.6114(12) 0.4217(3) 0.6481(10) 0.086(3) Uani 1 1 d D U . . . H142 H 0.638436 0.407499 0.670194 0.104 Uiso 1 1 calc R U . . . C143 C 0.6246(12) 0.4260(4) 0.5794(10) 0.088(3) Uani 1 1 d D U . . . H143 H 0.657827 0.414042 0.553328 0.105 Uiso 1 1 calc R U . . . C144 C 0.5901(13) 0.4474(4) 0.5492(9) 0.090(4) Uani 1 1 d D U . . . H144 H 0.604205 0.450311 0.503032 0.108 Uiso 1 1 calc R U . . . C145 C 0.5350(14) 0.4651(3) 0.5829(10) 0.092(3) Uani 1 1 d D U . . . H145 H 0.509416 0.479293 0.559981 0.110 Uiso 1 1 calc R U . . . C146 C 0.5181(13) 0.4607(3) 0.6563(10) 0.086(3) Uani 1 1 d D U . . . C147 C 0.3559(13) 0.4785(4) 0.6808(10) 0.115(4) Uani 1 1 d D U . . . H14E H 0.346584 0.477784 0.631142 0.138 Uiso 1 1 calc DR U . . . H14F H 0.330930 0.462412 0.698394 0.138 Uiso 1 1 calc R U . . . C148 C 0.2978(12) 0.4952(3) 0.7004(10) 0.120(4) Uani 1 1 d D U . . . C149 C 0.2966(14) 0.5205(3) 0.6808(10) 0.129(5) Uani 1 1 d D U . . . H149 H 0.339324 0.526312 0.647920 0.155 Uiso 1 1 calc R U . . . C150 C 0.2358(15) 0.4886(3) 0.7551(11) 0.123(5) Uani 1 1 d D U . . . H150 H 0.238438 0.471989 0.773308 0.147 Uiso 1 1 calc R U . . . C151 C 0.2334(16) 0.5376(3) 0.7089(11) 0.132(5) Uani 1 1 d D U . . . H151 H 0.232631 0.554546 0.693406 0.158 Uiso 1 1 calc R U . . . C152 C 0.1745(14) 0.5052(3) 0.7809(10) 0.127(5) Uani 1 1 d D U . . . H152 H 0.132028 0.500110 0.814705 0.152 Uiso 1 1 calc R U . . . C153 C 0.1743(13) 0.5306(3) 0.7568(10) 0.134(5) Uani 1 1 d D U . . . C154 C 0.1010(16) 0.5513(4) 0.7864(13) 0.183(19) Uani 1 1 d D . . . . H15A H 0.083821 0.546814 0.833248 0.220 Uiso 1 1 calc R U . . . H15B H 0.129693 0.568305 0.786967 0.220 Uiso 1 1 calc R U . . . C155 C -0.0505(16) 0.5343(4) 0.7708(14) 0.150(10) Uani 1 1 d D U . . . C156 C -0.0895(18) 0.5355(4) 0.8325(13) 0.175(11) Uani 1 1 d D U . . . H156 H -0.065980 0.546969 0.865631 0.210 Uiso 1 1 calc R U . . . C157 C -0.167(2) 0.5193(5) 0.8477(14) 0.193(13) Uani 1 1 d D U . . . H157 H -0.193329 0.519266 0.891569 0.231 Uiso 1 1 calc R U . . . C158 C -0.2031(18) 0.5039(4) 0.7973(16) 0.179(12) Uani 1 1 d D U . . . H158 H -0.256150 0.493774 0.806343 0.215 Uiso 1 1 calc R U . . . C159 C -0.1641(19) 0.5030(4) 0.7348(14) 0.165(10) Uani 1 1 d D U . . . H159 H -0.188953 0.492009 0.701038 0.198 Uiso 1 1 calc R U . . . C160 C -0.0857(18) 0.5186(4) 0.7205(12) 0.139(8) Uani 1 1 d D U . . . C161 C 0.0304(18) 0.4989(4) 0.6452(19) 0.149(13) Uani 1 1 d D . . . . H16B H 0.075978 0.500989 0.682858 0.178 Uiso 1 1 calc R U . . . H16C H 0.064004 0.500490 0.601988 0.178 Uiso 1 1 calc R U . . . C162 C -0.0183(16) 0.4715(4) 0.6497(16) 0.102(7) Uani 1 1 d D . . . . C163 C -0.0665(19) 0.4630(4) 0.5993(14) 0.109(8) Uani 1 1 d . . . . . H163 H -0.071719 0.472932 0.559349 0.131 Uiso 1 1 calc R U . . . C164 C -0.0197(15) 0.4598(4) 0.7102(11) 0.088(6) Uani 1 1 d . . . . . H164 H 0.010074 0.466834 0.749050 0.105 Uiso 1 1 calc R U . . . C165 C -0.1139(16) 0.4383(4) 0.6021(12) 0.100(7) Uani 1 1 d . . . . . H165 H -0.145088 0.431185 0.563958 0.119 Uiso 1 1 calc R U . . . C166 C -0.0688(14) 0.4358(4) 0.7132(12) 0.086(6) Uani 1 1 d . . . . . H166 H -0.070244 0.426748 0.754643 0.103 Uiso 1 1 calc R U . . . C167 C -0.1099(12) 0.4269(3) 0.6611(10) 0.079(5) Uani 1 1 d D . . . . C168 C -0.1640(9) 0.4008(3) 0.6654(9) 0.069(4) Uani 1 1 d D . . . . H16D H -0.185324 0.398102 0.712263 0.083 Uiso 1 1 calc R U . . . H16E H -0.219756 0.401366 0.635274 0.083 Uiso 1 1 calc R U . . . Cl1R Cl 0.5856(7) 0.25258(17) -0.0267(5) 0.100(3) Uiso 0.602(10) 1 d D . P A 1 C1R C 0.727(2) 0.1992(5) 0.0708(12) 0.076(7) Uiso 0.602(10) 1 d D . P A 1 C2R C 0.6620(18) 0.2195(5) 0.0529(13) 0.069(7) Uiso 0.602(10) 1 d D . P A 1 H2R H 0.621846 0.226425 0.085885 0.083 Uiso 0.602(10) 1 calc R U P A 1 C3R C 0.6602(19) 0.2277(5) -0.0086(16) 0.082(8) Uiso 0.602(10) 1 d D . P A 1 C4R C 0.711(2) 0.2169(5) -0.0601(13) 0.079(7) Uiso 0.602(10) 1 d D . P A 1 H4R H 0.702359 0.221993 -0.105772 0.094 Uiso 0.602(10) 1 calc R U P A 1 C5R C 0.776(2) 0.1982(5) -0.0427(14) 0.080(8) Uiso 0.602(10) 1 d D . P A 1 H5R H 0.815715 0.191820 -0.076843 0.096 Uiso 0.602(10) 1 calc R U P A 1 C6R C 0.7848(19) 0.1896(5) 0.0168(15) 0.078(7) Uiso 0.602(10) 1 d D . P A 1 H6R H 0.829239 0.176677 0.026248 0.093 Uiso 0.602(10) 1 calc R U P A 1 C7R C 0.732(2) 0.1908(5) 0.1412(13) 0.088(9) Uiso 0.602(10) 1 d D . P A 1 H7R H 0.679085 0.198613 0.166497 0.106 Uiso 0.602(10) 1 calc R U P A 1 C8R C 0.722(3) 0.1620(5) 0.144(2) 0.102(10) Uiso 0.602(10) 1 d D . P A 1 H8R1 H 0.752151 0.155712 0.185840 0.152 Uiso 0.602(10) 1 calc R U P A 1 H8R2 H 0.751315 0.154427 0.104929 0.152 Uiso 0.602(10) 1 calc R U P A 1 H8R3 H 0.655479 0.157496 0.144669 0.152 Uiso 0.602(10) 1 calc R U P A 1 O1R O 0.8175(15) 0.1978(4) 0.1733(12) 0.093(6) Uiso 0.602(10) 1 d D . P A 1 O4W O 0.432(4) 0.2066(9) -0.115(3) 0.143(16) Uiso 0.398(10) 1 d . . P A 2 O3W O 0.688(3) 0.2454(8) 0.083(2) 0.109(12) Uiso 0.398(10) 1 d . . P A 2 C14Q C 0.642(5) 0.4269(13) 0.1423(19) 0.16(2) Uiso 0.50(3) 1 d D . P B 3 C9R C 0.550(2) 0.4105(7) 0.3179(19) 0.105(14) Uiso 0.50(3) 1 d D . P B 3 C10R C 0.549(2) 0.4168(8) 0.2495(19) 0.130(19) Uiso 0.50(3) 1 d D . P B 3 C11R C 0.635(3) 0.4197(7) 0.2156(16) 0.124(18) Uiso 0.50(3) 1 d D . P B 3 C12R C 0.718(3) 0.4167(8) 0.250(2) 0.14(2) Uiso 0.50(3) 1 d D . P B 3 C13R C 0.719(2) 0.4105(9) 0.320(2) 0.15(2) Uiso 0.50(3) 1 d D . P B 3 C14R C 0.635(3) 0.4075(8) 0.3535(16) 0.101(14) Uiso 0.50(3) 1 d D . P B 3 N5S N 0.559(4) 0.3990(11) 0.277(3) 0.15(2) Uiso 0.50(3) 1 d D . P B 4 C5S C 0.622(5) 0.4051(17) 0.305(3) 0.19(3) Uiso 0.50(3) 1 d D . P B 4 C5T C 0.681(4) 0.4109(10) 0.368(2) 0.114(16) Uiso 0.50(3) 1 d D . P B 4 H5T1 H 0.725558 0.424262 0.357865 0.171 Uiso 0.50(3) 1 calc R U P B 4 H5T2 H 0.713967 0.395661 0.382523 0.171 Uiso 0.50(3) 1 calc R U P B 4 H5T3 H 0.639546 0.416558 0.404313 0.171 Uiso 0.50(3) 1 calc R U P B 4 Cl3R Cl 0.301(2) 0.1561(7) 0.4837(18) 0.288(16) Uiso 0.5 1 d D . P . . C17R C 0.110(3) 0.1106(9) 0.555(2) 0.25(5) Uiso 0.5 1 d D . P . . C18R C 0.158(2) 0.1321(7) 0.5352(17) 0.18(3) Uiso 0.5 1 d D . P . . H18R H 0.132033 0.148431 0.541018 0.219 Uiso 0.5 1 calc R U P . . C19R C 0.243(2) 0.1291(7) 0.5077(13) 0.23(4) Uiso 0.5 1 d D . P . . C20R C 0.281(3) 0.1063(7) 0.499(2) 0.22(4) Uiso 0.5 1 d D . P . . H20R H 0.341470 0.104818 0.479763 0.269 Uiso 0.5 1 calc R U P . . C21R C 0.234(4) 0.0848(7) 0.519(3) 0.26(5) Uiso 0.5 1 d D . P . . H21R H 0.260112 0.068448 0.513056 0.315 Uiso 0.5 1 calc R U P . . C22R C 0.147(4) 0.0878(8) 0.547(2) 0.22(4) Uiso 0.5 1 d D . P . . H22R H 0.112965 0.073326 0.560732 0.258 Uiso 0.5 1 calc R U P . . C23R C 0.017(3) 0.1150(11) 0.585(3) 0.19(3) Uiso 0.5 1 d D . P . . O3R O 0.019(5) 0.1407(13) 0.611(5) 0.32(4) Uiso 0.5 1 d D . P . . C1G C 0.8555(12) 0.4072(3) -0.0514(8) 0.136(9) Uiso 1 1 d G . . . . C2G C 0.8545(9) 0.3809(3) -0.0489(7) 0.087(5) Uiso 1 1 d G . . . . C3G C 0.9114(10) 0.3683(2) -0.0026(7) 0.086(5) Uiso 1 1 d G . . . . H3G H 0.910666 0.350329 -0.000890 0.103 Uiso 1 1 calc R U . . . C4G C 0.9692(10) 0.3818(3) 0.0412(7) 0.110(7) Uiso 1 1 d G . . . . H4G H 1.008055 0.373141 0.072833 0.132 Uiso 1 1 calc R U . . . C5G C 0.9702(11) 0.4080(3) 0.0387(8) 0.126(8) Uiso 1 1 d G . . . . H5G H 1.009749 0.417300 0.068600 0.151 Uiso 1 1 calc R U . . . C6G C 0.9134(14) 0.4207(2) -0.0076(10) 0.140(10) Uiso 1 1 d G . . . . H6G H 0.914055 0.438648 -0.009355 0.168 Uiso 1 1 calc R U . . . C7G C 0.800(2) 0.4197(6) -0.1068(17) 0.135(9) Uiso 1 1 d . . . . . C8G C 0.807(2) 0.4488(6) -0.1007(17) 0.147(10) Uiso 1 1 d . . . . . H8G1 H 0.784735 0.456600 -0.142882 0.220 Uiso 1 1 calc R U . . . H8G2 H 0.872328 0.453519 -0.092493 0.220 Uiso 1 1 calc R U . . . H8G3 H 0.768990 0.454616 -0.063046 0.220 Uiso 1 1 calc R U . . . O1G O 0.7439(16) 0.4111(4) -0.1447(12) 0.152(7) Uiso 1 1 d . . . . . O2G O 0.7974(13) 0.3680(3) -0.0906(9) 0.124(5) Uiso 1 1 d . . . . . O1W O 0.696(2) 0.0887(6) 0.4115(17) 0.218(12) Uiso 1 1 d . . . . . O2W O -0.206(2) 0.5141(7) 0.5467(19) 0.248(14) Uiso 1 1 d . . . . . N1S N 0.1485(9) 0.2520(3) 0.1556(6) 0.068(3) Uani 1 1 d . . . . . C1S C 0.1261(10) 0.2617(3) 0.2056(7) 0.058(3) Uani 1 1 d . . . . . C1T C 0.0932(9) 0.2747(4) 0.2675(8) 0.070(4) Uani 1 1 d . . . . . H1T1 H 0.146196 0.282690 0.290738 0.106 Uiso 1 1 calc R U . . . H1T2 H 0.064526 0.262291 0.297640 0.106 Uiso 1 1 calc R U . . . H1T3 H 0.047087 0.287549 0.254837 0.106 Uiso 1 1 calc R U . . . N2S N 0.3426(10) 0.3614(3) 0.8247(7) 0.071(4) Uani 1 1 d . . . . . C2S C 0.3706(9) 0.3518(3) 0.7766(7) 0.055(3) Uani 1 1 d . . . . . C2T C 0.4011(10) 0.3398(3) 0.7131(7) 0.061(4) Uani 1 1 d . . . . . H2T1 H 0.350510 0.340665 0.679379 0.092 Uiso 1 1 calc R U . . . H2T2 H 0.417121 0.322110 0.721885 0.092 Uiso 1 1 calc R U . . . H2T3 H 0.455923 0.348709 0.696087 0.092 Uiso 1 1 calc R U . . . N3S N 0.455(3) 0.1903(8) 0.134(2) 0.232(17) Uiso 1 1 d . . . . . C3S C 0.393(2) 0.2006(7) 0.1006(18) 0.142(10) Uiso 1 1 d . . . . . C3T C 0.344(2) 0.2159(7) 0.0637(18) 0.154(12) Uiso 1 1 d . . . . . H3T1 H 0.288276 0.220791 0.088167 0.231 Uiso 1 1 calc R U . . . H3T2 H 0.326338 0.207413 0.021389 0.231 Uiso 1 1 calc R U . . . H3T3 H 0.381309 0.230926 0.053528 0.231 Uiso 1 1 calc R U . . . N4S N 0.076(5) 0.4353(10) 0.860(4) 0.43(4) Uiso 1 1 d D . . . . C4S C 0.095(4) 0.4156(9) 0.878(4) 0.30(3) Uiso 1 1 d D . . . . C4T C 0.1578(18) 0.3965(5) 0.9135(13) 0.112(7) Uiso 1 1 d D . . . . H4T1 H 0.183100 0.403914 0.955319 0.168 Uiso 1 1 calc R U . . . H4T2 H 0.209148 0.391899 0.883718 0.168 Uiso 1 1 calc R U . . . H4T3 H 0.121470 0.381409 0.924336 0.168 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.0176(4) 0.0730(6) 0.0358(4) -0.0022(4) 0.0012(3) 0.0045(4) Pd2 0.0305(4) 0.0717(6) 0.0430(5) 0.0018(4) 0.0025(3) 0.0028(4) Pd3 0.0259(4) 0.0756(7) 0.0524(5) 0.0037(5) 0.0073(4) 0.0036(4) Cl1 0.0274(13) 0.078(2) 0.0412(14) -0.0058(14) 0.0007(10) 0.0081(13) Cl2 0.0191(12) 0.087(2) 0.0469(14) -0.0018(15) -0.0022(10) 0.0045(13) Cl3 0.0352(16) 0.074(2) 0.0664(19) 0.0032(17) 0.0034(13) 0.0004(15) Cl4 0.0373(16) 0.093(3) 0.0508(17) -0.0051(17) 0.0073(13) 0.0015(16) Cl5 0.058(2) 0.085(3) 0.088(3) -0.021(2) 0.026(2) -0.0113(19) Cl6 0.054(2) 0.086(3) 0.080(2) 0.028(2) 0.0134(18) 0.0132(19) N1 0.025(5) 0.088(8) 0.034(4) 0.002(5) 0.003(4) 0.001(5) N2 0.026(5) 0.075(7) 0.036(5) 0.001(5) 0.005(4) 0.008(5) N3 0.032(5) 0.078(8) 0.045(5) -0.001(5) 0.004(4) 0.000(5) N4 0.035(5) 0.074(7) 0.051(6) -0.002(5) -0.003(4) -0.004(5) N5 0.033(5) 0.082(8) 0.037(5) -0.010(5) 0.011(4) 0.002(5) N6 0.022(5) 0.090(8) 0.042(5) 0.019(5) 0.003(4) 0.007(5) C1 0.029(6) 0.068(8) 0.036(6) -0.005(5) 0.009(4) 0.000(5) C2 0.031(6) 0.092(11) 0.050(7) -0.005(7) 0.001(5) 0.002(6) C3 0.036(7) 0.101(12) 0.046(7) -0.004(7) 0.002(5) 0.000(7) C4 0.065(10) 0.081(11) 0.058(8) -0.018(8) 0.009(7) -0.010(8) C5 0.042(7) 0.087(11) 0.053(7) 0.007(7) 0.001(6) 0.001(7) C6 0.031(6) 0.058(8) 0.048(6) 0.002(6) -0.001(5) -0.001(5) C7 0.032(6) 0.076(9) 0.041(6) -0.002(6) 0.004(5) 0.011(6) C8 0.030(6) 0.072(8) 0.039(6) 0.008(6) -0.002(5) 0.000(6) C9 0.031(6) 0.085(10) 0.050(7) -0.001(7) 0.004(5) -0.007(6) C10 0.041(7) 0.075(9) 0.046(7) -0.010(6) 0.000(5) -0.001(6) C11 0.045(7) 0.073(9) 0.044(6) 0.003(6) -0.004(5) -0.006(6) C12 0.026(6) 0.069(8) 0.058(7) 0.010(6) 0.007(5) -0.009(6) C13 0.047(7) 0.090(10) 0.032(6) 0.002(6) 0.002(5) 0.002(7) C14 0.050(8) 0.071(9) 0.042(6) 0.008(6) 0.010(5) 0.008(6) C15 0.042(7) 0.062(8) 0.055(7) 0.004(6) -0.009(6) 0.004(6) C16 0.063(10) 0.105(13) 0.050(8) -0.008(8) -0.002(7) 0.031(9) C17 0.110(16) 0.070(11) 0.071(11) -0.002(9) 0.006(10) 0.035(11) C18 0.106(15) 0.053(9) 0.079(11) 0.022(8) 0.009(10) -0.005(9) C19 0.074(11) 0.087(12) 0.059(9) 0.018(9) -0.003(8) -0.011(9) C20 0.053(8) 0.104(13) 0.030(6) -0.002(7) -0.012(5) 0.003(8) C21 0.039(7) 0.096(11) 0.042(6) 0.002(7) 0.005(5) 0.000(7) C22 0.035(7) 0.089(11) 0.041(6) 0.012(7) 0.010(5) -0.009(6) C23 0.034(6) 0.082(10) 0.058(7) -0.009(7) 0.008(5) 0.003(6) C24 0.052(8) 0.067(9) 0.064(9) 0.002(7) -0.015(7) -0.004(7) C25 0.029(6) 0.086(10) 0.045(6) 0.006(6) 0.003(5) 0.005(6) C26 0.028(6) 0.094(11) 0.050(7) -0.010(7) -0.009(5) -0.005(6) C27 0.029(6) 0.085(10) 0.049(7) -0.016(7) -0.013(5) 0.004(6) C28 0.031(6) 0.099(11) 0.037(6) 0.016(7) -0.002(5) 0.002(6) C29 0.009(4) 0.073(8) 0.032(5) 0.012(5) 0.007(3) 0.006(5) C30 0.051(8) 0.075(9) 0.050(7) -0.004(7) -0.004(6) -0.006(7) C31 0.066(10) 0.089(12) 0.068(9) 0.003(9) -0.003(8) -0.003(9) C32 0.044(8) 0.070(9) 0.063(8) -0.002(7) -0.006(6) -0.008(7) C33 0.036(7) 0.118(14) 0.046(7) -0.012(8) -0.004(5) -0.011(8) C34 0.020(5) 0.086(10) 0.049(7) -0.003(7) 0.007(5) -0.003(6) C35 0.024(5) 0.100(10) 0.037(5) -0.003(7) -0.003(4) 0.013(6) C36 0.030(6) 0.097(10) 0.026(5) -0.002(6) 0.008(4) 0.004(6) C37 0.041(7) 0.070(8) 0.034(5) -0.009(6) 0.007(5) 0.009(6) C38 0.040(7) 0.066(8) 0.043(6) -0.002(6) 0.013(5) -0.003(6) C39 0.029(6) 0.087(10) 0.041(6) -0.008(7) 0.010(4) -0.010(6) C40 0.026(6) 0.083(10) 0.052(7) 0.000(7) 0.002(5) 0.012(6) C41 0.028(6) 0.067(8) 0.039(5) 0.005(6) 0.008(4) -0.003(5) C42 0.019(5) 0.085(9) 0.046(6) -0.010(6) 0.008(4) 0.010(6) Pd4 0.0267(5) 0.0814(7) 0.0598(6) -0.0110(5) 0.0051(4) 0.0071(5) Pd5 0.1008(11) 0.0660(8) 0.0772(8) -0.0056(6) 0.0153(7) -0.0195(7) Pd6 0.1319(19) 0.0970(14) 0.204(3) 0.0349(15) 0.0795(18) 0.0385(13) Cl7 0.0340(17) 0.111(3) 0.069(2) -0.011(2) -0.0032(14) 0.0072(19) Cl8 0.0340(16) 0.099(3) 0.0563(18) -0.0112(18) 0.0067(13) 0.0127(16) Cl9 0.150(5) 0.091(3) 0.073(3) 0.004(2) 0.009(3) -0.011(3) Cl10 0.169(6) 0.076(3) 0.103(4) -0.013(3) 0.018(4) -0.017(3) Cl11 0.153(7) 0.084(4) 0.229(9) 0.032(5) 0.104(6) 0.029(4) Cl12 0.170(9) 0.216(11) 0.168(8) 0.052(8) 0.042(7) 0.042(8) N7 0.027(5) 0.077(8) 0.062(6) 0.001(6) 0.005(4) 0.003(5) N8 0.024(5) 0.066(7) 0.059(6) -0.005(5) 0.007(4) 0.007(5) N9 0.055(8) 0.093(10) 0.069(8) -0.001(7) -0.001(6) -0.022(7) N10 0.113(13) 0.074(9) 0.094(11) -0.033(8) 0.035(10) -0.012(9) N11 0.197(19) 0.060(9) 0.21(2) 0.049(11) 0.107(15) 0.061(10) N12 0.117(16) 0.118(15) 0.210(19) 0.042(14) 0.074(14) 0.053(13) C43 0.020(6) 0.081(10) 0.078(9) -0.002(8) 0.009(5) 0.005(6) C44 0.030(7) 0.091(11) 0.061(8) -0.004(7) 0.012(6) 0.001(7) C45 0.039(8) 0.103(12) 0.070(9) -0.019(9) 0.019(7) 0.001(8) C46 0.055(9) 0.077(10) 0.078(10) 0.001(8) -0.002(8) -0.009(8) C47 0.034(6) 0.069(9) 0.051(7) -0.014(6) 0.005(5) -0.002(6) C48 0.036(7) 0.083(11) 0.068(9) -0.008(8) 0.007(6) -0.016(7) C49 0.035(7) 0.062(8) 0.072(9) 0.003(7) 0.005(6) 0.003(6) C50 0.035(7) 0.078(10) 0.055(7) -0.010(7) 0.018(5) 0.002(6) C51 0.042(8) 0.075(10) 0.065(8) -0.008(7) 0.007(6) -0.009(7) C52 0.046(7) 0.053(7) 0.060(8) -0.007(6) 0.004(6) 0.005(6) C53 0.043(8) 0.087(11) 0.059(8) -0.010(8) 0.009(6) -0.005(7) C54 0.064(9) 0.057(8) 0.066(9) -0.004(7) 0.017(7) -0.005(7) C55 0.052(8) 0.071(9) 0.049(7) -0.007(6) 0.004(6) -0.010(7) C56 0.067(10) 0.057(9) 0.086(11) -0.004(8) -0.006(8) -0.012(7) C57 0.050(9) 0.100(13) 0.094(12) -0.028(10) 0.011(8) -0.021(9) C58 0.026(7) 0.148(17) 0.087(12) -0.047(12) 0.006(7) 0.004(8) C59 0.027(7) 0.104(14) 0.103(14) -0.012(11) -0.003(7) -0.007(8) C60 0.082(14) 0.127(18) 0.091(14) -0.050(14) 0.016(11) -0.024(13) C61 0.078(12) 0.099(13) 0.083(12) -0.004(10) 0.005(9) -0.005(10) C62 0.023(5) 0.031(6) 0.139(15) 0.019(7) 0.013(7) -0.005(5) C63 0.076(12) 0.070(10) 0.108(14) 0.014(10) 0.023(10) 0.000(9) C64 0.14(2) 0.078(13) 0.118(18) -0.004(12) -0.026(16) 0.018(13) C65 0.118(19) 0.084(14) 0.14(2) 0.019(14) 0.029(16) 0.006(13) C66 0.128(19) 0.077(12) 0.108(16) -0.011(12) 0.033(14) 0.015(12) C67 0.17(3) 0.074(14) 0.27(4) 0.04(2) 0.13(3) 0.005(15) C68 0.21(3) 0.097(17) 0.12(2) -0.006(15) 0.07(2) 0.001(18) C69 0.24(4) 0.051(11) 0.20(3) -0.008(15) 0.08(3) 0.018(16) C70 0.24(2) 0.080(15) 0.19(3) 0.037(17) 0.09(2) 0.048(17) C71 0.22(2) 0.081(13) 0.24(2) 0.022(13) 0.153(17) 0.044(12) C72 0.31(3) 0.105(19) 0.28(2) -0.010(18) 0.21(2) 0.033(18) C73 0.26(3) 0.17(3) 0.31(3) 0.00(2) 0.23(2) 0.054(19) C74 0.21(3) 0.12(2) 0.30(3) 0.065(19) 0.17(2) 0.069(16) C75 0.143(18) 0.114(16) 0.28(3) 0.043(16) 0.131(18) 0.066(11) C76 0.146(17) 0.096(14) 0.24(2) 0.040(13) 0.109(15) 0.063(10) C77 0.093(16) 0.085(14) 0.16(2) 0.017(14) 0.040(15) 0.022(12) C78 0.079(14) 0.105(16) 0.110(17) 0.004(13) 0.030(12) 0.027(12) C79 0.077(14) 0.13(2) 0.097(15) 0.024(14) 0.016(12) 0.044(14) C80 0.079(14) 0.088(14) 0.121(17) -0.019(12) 0.009(12) 0.029(11) C81 0.049(9) 0.128(18) 0.079(11) -0.001(12) 0.008(8) 0.035(11) C82 0.052(10) 0.102(14) 0.089(12) -0.023(10) 0.012(8) 0.017(9) C83 0.036(7) 0.079(10) 0.087(11) -0.001(9) 0.020(7) 0.010(7) C84 0.038(8) 0.108(13) 0.074(10) -0.031(9) 0.011(7) 0.017(8) Pd7 0.0177(4) 0.0740(6) 0.0356(4) -0.0036(4) 0.0012(3) 0.0047(4) Pd8 0.0296(4) 0.0701(6) 0.0399(4) 0.0024(4) 0.0030(3) 0.0023(4) Pd9 0.0238(4) 0.1001(8) 0.0474(5) -0.0001(5) 0.0028(4) 0.0055(5) Cl13 0.0286(13) 0.074(2) 0.0438(14) -0.0051(14) 0.0019(11) 0.0036(13) Cl14 0.0186(12) 0.090(2) 0.0477(15) -0.0035(15) -0.0011(10) 0.0033(13) Cl15 0.0392(16) 0.065(2) 0.0634(19) 0.0054(16) 0.0083(13) -0.0002(14) Cl16 0.0345(15) 0.084(2) 0.0478(15) -0.0029(15) 0.0053(12) 0.0022(14) Cl17 0.0425(18) 0.097(3) 0.066(2) -0.006(2) 0.0067(15) 0.0054(17) Cl18 0.051(2) 0.109(3) 0.060(2) 0.015(2) 0.0009(16) 0.004(2) N13 0.026(4) 0.069(7) 0.034(4) -0.003(4) 0.002(3) 0.009(4) N14 0.023(4) 0.087(8) 0.026(4) 0.003(4) 0.002(3) 0.013(5) N15 0.038(6) 0.070(7) 0.042(5) 0.001(5) 0.005(4) 0.008(5) N16 0.035(5) 0.078(8) 0.047(6) 0.003(5) 0.003(4) 0.004(5) N17 0.027(5) 0.099(9) 0.048(6) -0.012(6) 0.011(4) 0.000(5) N18 0.017(5) 0.129(11) 0.054(6) 0.022(7) -0.001(4) 0.012(6) C85 0.037(6) 0.070(8) 0.030(5) 0.004(5) 0.002(4) 0.000(6) C86 0.026(6) 0.093(11) 0.050(7) 0.001(7) 0.002(5) -0.002(6) C87 0.039(7) 0.073(9) 0.061(8) -0.005(7) 0.005(6) -0.005(6) C88 0.042(7) 0.081(10) 0.057(8) -0.008(7) 0.008(6) -0.016(7) C89 0.045(8) 0.086(10) 0.046(7) 0.002(7) 0.002(6) 0.005(7) C90 0.021(5) 0.088(10) 0.038(6) -0.003(6) -0.001(4) 0.006(6) C91 0.028(6) 0.093(10) 0.046(7) -0.003(7) 0.004(5) 0.001(6) C92 0.034(6) 0.077(9) 0.028(5) 0.002(5) -0.003(4) 0.010(6) C93 0.027(6) 0.098(11) 0.048(7) 0.003(7) -0.003(5) -0.004(7) C94 0.027(6) 0.077(9) 0.046(6) -0.003(6) 0.006(5) -0.007(6) C95 0.047(7) 0.084(10) 0.038(6) 0.000(6) 0.008(5) 0.001(7) C96 0.031(6) 0.078(9) 0.041(6) -0.001(6) 0.004(5) -0.005(6) C97 0.029(5) 0.066(8) 0.037(5) 0.003(5) 0.007(4) 0.004(5) C98 0.044(7) 0.076(9) 0.031(5) 0.007(6) 0.012(5) 0.010(6) C99 0.041(7) 0.071(9) 0.049(7) 0.005(6) 0.007(5) 0.003(6) C100 0.059(9) 0.074(10) 0.043(7) -0.001(7) 0.005(6) 0.004(7) C101 0.081(11) 0.076(11) 0.062(9) -0.006(8) 0.022(8) 0.013(9) C102 0.074(11) 0.102(13) 0.066(10) -0.002(9) 0.003(8) 0.016(10) C103 0.062(9) 0.067(9) 0.068(9) 0.003(7) 0.000(7) -0.001(7) C104 0.039(7) 0.077(10) 0.051(7) 0.004(7) -0.003(5) 0.003(6) C105 0.041(7) 0.085(10) 0.058(8) -0.006(7) 0.013(6) -0.021(7) C106 0.027(6) 0.095(11) 0.050(7) -0.002(7) -0.004(5) 0.006(6) C107 0.032(6) 0.084(10) 0.046(6) -0.006(7) 0.003(5) 0.004(6) C108 0.034(7) 0.101(12) 0.059(8) -0.015(8) -0.012(6) 0.013(7) C109 0.040(7) 0.081(9) 0.042(6) -0.005(6) 0.002(5) 0.007(6) C110 0.041(7) 0.101(12) 0.050(7) -0.017(8) -0.005(6) 0.016(7) C111 0.040(7) 0.112(13) 0.038(6) 0.003(7) -0.006(5) -0.014(8) C112 0.030(6) 0.093(10) 0.044(6) -0.009(6) -0.010(5) 0.011(6) C113 0.009(4) 0.103(10) 0.035(6) 0.009(6) 0.007(4) 0.016(5) C114 0.036(7) 0.092(11) 0.056(8) -0.005(8) -0.003(6) 0.002(7) C115 0.054(9) 0.094(12) 0.055(8) 0.011(8) 0.007(6) 0.001(8) C116 0.034(7) 0.108(14) 0.071(9) 0.004(9) 0.006(6) -0.010(8) C117 0.030(7) 0.096(12) 0.081(10) -0.016(10) -0.002(6) 0.000(7) C118 0.022(6) 0.102(12) 0.058(8) 0.007(8) 0.002(5) 0.007(7) C119 0.031(6) 0.109(12) 0.047(7) 0.013(8) 0.000(5) 0.000(7) C120 0.023(5) 0.087(9) 0.035(5) -0.004(6) 0.007(4) 0.009(6) C121 0.026(6) 0.115(12) 0.039(6) 0.010(7) 0.007(4) 0.020(7) C122 0.026(6) 0.099(11) 0.052(7) -0.007(7) 0.007(5) 0.000(7) C123 0.038(7) 0.082(9) 0.040(6) -0.002(6) -0.005(5) 0.016(6) C124 0.027(6) 0.086(10) 0.055(7) -0.005(7) 0.003(5) 0.004(6) C125 0.021(5) 0.083(9) 0.045(6) -0.004(6) 0.001(4) 0.012(6) C126 0.019(5) 0.082(9) 0.044(6) -0.013(6) 0.006(4) 0.008(5) Pd10 0.0274(5) 0.0823(8) 0.0617(6) -0.0057(5) 0.0071(4) 0.0068(5) Pd11 0.1399(16) 0.0704(9) 0.1115(12) -0.0207(9) 0.0499(11) -0.0342(9) Pd12 0.173(2) 0.0878(13) 0.223(3) 0.0457(16) 0.107(2) 0.0350(14) Cl19 0.0325(17) 0.119(3) 0.073(2) -0.007(2) -0.0002(15) 0.0084(19) Cl20 0.0367(16) 0.092(3) 0.0561(18) -0.0033(17) 0.0076(13) 0.0123(16) Cl21 0.210(8) 0.092(4) 0.109(4) -0.019(3) 0.039(5) -0.056(4) Cl22 0.288(11) 0.072(3) 0.139(6) -0.024(4) 0.104(7) -0.028(5) Cl23 0.210(10) 0.086(4) 0.337(15) 0.064(6) 0.175(10) 0.052(5) Cl24 0.200(10) 0.182(9) 0.200(10) 0.072(8) 0.074(8) 0.020(8) N19 0.032(6) 0.094(9) 0.067(7) -0.003(7) 0.006(5) 0.010(6) N20 0.035(6) 0.082(8) 0.058(6) -0.010(6) 0.006(5) -0.002(6) N21 0.065(9) 0.084(10) 0.121(13) -0.031(9) 0.006(9) -0.027(8) N22 0.122(8) 0.065(6) 0.123(8) -0.009(6) 0.044(7) -0.031(5) N23 0.120(15) 0.096(12) 0.26(2) 0.073(14) 0.115(15) 0.034(11) N24 0.15(2) 0.122(17) 0.20(3) 0.065(18) 0.057(19) -0.007(16) C127 0.044(8) 0.071(9) 0.069(9) 0.000(7) 0.008(6) 0.002(7) C128 0.040(8) 0.089(12) 0.091(12) 0.001(9) 0.020(8) -0.001(8) C129 0.065(10) 0.090(11) 0.055(8) 0.013(8) 0.005(7) -0.014(9) C130 0.036(7) 0.090(11) 0.068(9) 0.007(8) 0.011(6) 0.006(7) C131 0.042(8) 0.072(9) 0.066(9) -0.007(7) 0.005(6) 0.011(7) C132 0.037(7) 0.073(9) 0.054(7) -0.012(7) 0.012(5) 0.012(6) C133 0.032(7) 0.076(10) 0.073(9) 0.003(7) 0.000(6) -0.009(6) C134 0.041(7) 0.053(8) 0.084(10) -0.008(7) 0.004(6) -0.004(6) C135 0.035(7) 0.103(13) 0.069(9) -0.019(9) 0.014(6) -0.013(7) C136 0.047(7) 0.059(8) 0.052(7) -0.003(6) 0.013(6) 0.003(6) C137 0.039(7) 0.072(9) 0.075(9) -0.012(8) 0.017(6) 0.003(6) C138 0.056(8) 0.058(8) 0.052(7) -0.002(6) 0.007(6) 0.006(6) C139 0.035(7) 0.058(8) 0.085(10) -0.016(7) 0.012(6) -0.004(6) C140 0.041(8) 0.074(10) 0.099(12) -0.008(9) -0.001(8) -0.011(7) C141 0.069(8) 0.081(7) 0.100(7) -0.003(5) 0.020(6) -0.033(5) C142 0.057(8) 0.099(7) 0.103(7) -0.004(6) 0.009(7) -0.019(5) C143 0.058(8) 0.104(8) 0.101(7) -0.012(7) 0.011(7) -0.018(6) C144 0.071(8) 0.099(8) 0.101(7) -0.002(6) 0.023(6) -0.027(6) C145 0.091(9) 0.084(8) 0.102(6) -0.002(6) 0.019(7) -0.024(6) C146 0.080(6) 0.071(6) 0.108(6) -0.001(5) 0.032(6) -0.035(5) C147 0.123(7) 0.073(7) 0.152(11) 0.018(8) 0.064(7) 0.007(6) C148 0.136(9) 0.064(5) 0.163(10) 0.013(7) 0.077(7) 0.001(6) C149 0.150(11) 0.065(6) 0.174(12) 0.015(8) 0.085(9) 0.001(7) C150 0.145(11) 0.064(6) 0.161(11) 0.009(7) 0.081(8) -0.002(7) C151 0.157(12) 0.065(6) 0.177(13) 0.013(8) 0.082(9) 0.006(7) C152 0.147(11) 0.067(7) 0.169(12) 0.001(8) 0.086(9) -0.005(7) C153 0.155(12) 0.070(6) 0.179(13) 0.007(8) 0.085(9) 0.007(8) C154 0.21(3) 0.094(17) 0.25(4) -0.11(2) 0.15(3) -0.06(2) C155 0.18(2) 0.068(12) 0.21(2) 0.005(13) 0.117(17) 0.004(12) C156 0.22(2) 0.076(13) 0.24(2) 0.000(15) 0.15(2) 0.007(13) C157 0.24(3) 0.102(18) 0.24(3) -0.003(18) 0.15(2) -0.019(17) C158 0.22(3) 0.081(15) 0.24(3) 0.018(16) 0.12(2) 0.002(15) C159 0.19(2) 0.097(16) 0.21(2) 0.026(16) 0.094(19) -0.018(14) C160 0.15(2) 0.055(10) 0.22(2) 0.023(12) 0.070(17) 0.018(11) C161 0.13(2) 0.073(14) 0.24(4) 0.033(17) 0.07(2) 0.033(14) C162 0.083(14) 0.073(13) 0.15(2) -0.022(14) 0.007(14) 0.018(10) C163 0.13(2) 0.080(14) 0.121(19) 0.023(13) 0.033(16) 0.011(14) C164 0.084(14) 0.080(13) 0.100(14) 0.011(11) 0.035(11) 0.021(10) C165 0.086(15) 0.109(17) 0.105(16) 0.000(13) 0.021(12) 0.015(12) C166 0.080(13) 0.078(12) 0.101(15) -0.003(11) 0.037(11) 0.023(10) C167 0.061(10) 0.107(14) 0.071(11) -0.009(10) 0.021(8) 0.036(10) C168 0.036(7) 0.089(11) 0.083(10) -0.006(9) 0.025(7) 0.018(7) N1S 0.067(8) 0.084(9) 0.052(7) 0.012(7) -0.009(6) 0.000(7) C1S 0.044(7) 0.086(10) 0.042(7) 0.003(7) -0.011(5) 0.006(7) C1T 0.029(7) 0.113(13) 0.069(9) 0.002(9) 0.008(6) -0.001(7) N2S 0.063(8) 0.085(9) 0.064(8) -0.009(7) -0.012(6) 0.018(7) C2S 0.028(6) 0.084(10) 0.053(8) 0.003(7) -0.007(5) -0.001(6) C2T 0.051(8) 0.079(10) 0.055(8) 0.003(7) 0.005(6) -0.002(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 for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pd Pd -0.9988 1.0072 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Pd1 N2 85.6(4) . . ? N1 Pd1 Cl2 172.5(3) . . ? N2 Pd1 Cl2 90.6(3) . . ? N1 Pd1 Cl1 90.3(4) . . ? N2 Pd1 Cl1 175.3(3) . . ? Cl2 Pd1 Cl1 93.67(12) . . ? N3 Pd2 N4 85.2(5) . . ? N3 Pd2 Cl4 176.5(4) . . ? N4 Pd2 Cl4 91.9(3) . . ? N3 Pd2 Cl3 90.0(3) . . ? N4 Pd2 Cl3 175.2(3) . . ? Cl4 Pd2 Cl3 92.92(14) . . ? N5 Pd3 N6 83.7(4) . . ? N5 Pd3 Cl6 175.8(3) . . ? N6 Pd3 Cl6 93.0(3) . . ? N5 Pd3 Cl5 89.9(3) . . ? N6 Pd3 Cl5 172.0(3) . . ? Cl6 Pd3 Cl5 93.70(18) . . ? C1 N1 C42 114.5(10) . . ? C1 N1 Pd1 107.2(7) . . ? C42 N1 Pd1 110.4(7) . . ? C1 N1 H1N 108.2 . . ? C42 N1 H1N 108.2 . . ? Pd1 N1 H1N 108.2 . . ? C6 N2 C7 113.4(10) . . ? C6 N2 Pd1 108.1(7) . . ? C7 N2 Pd1 116.0(8) . . ? C6 N2 H2N 106.2 . . ? C7 N2 H2N 106.2 . . ? Pd1 N2 H2N 106.2 . . ? C15 N3 C14 112.5(11) . . ? C15 N3 Pd2 105.6(8) . . ? C14 N3 Pd2 110.8(8) . . ? C15 N3 H3N 109.3 . . ? C14 N3 H3N 109.3 . . ? Pd2 N3 H3N 109.3 . . ? C20 N4 C21 115.6(11) . . ? C20 N4 Pd2 106.5(9) . . ? C21 N4 Pd2 114.8(10) . . ? C20 N4 H4N 106.4 . . ? C21 N4 H4N 106.4 . . ? Pd2 N4 H4N 106.4 . . ? C28 N5 C29 114.0(10) . . ? C28 N5 Pd3 109.5(8) . . ? C29 N5 Pd3 108.1(7) . . ? C28 N5 H5N 108.4 . . ? C29 N5 H5N 108.4 . . ? Pd3 N5 H5N 108.4 . . ? C34 N6 C35 115.1(12) . . ? C34 N6 Pd3 108.8(8) . . ? C35 N6 Pd3 117.2(9) . . ? C34 N6 H6N 104.8 . . ? C35 N6 H6N 104.8 . . ? Pd3 N6 H6N 104.8 . . ? C2 C1 C6 120.8(13) . . ? C2 C1 N1 121.8(12) . . ? C6 C1 N1 117.3(10) . . ? C1 C2 C3 119.1(14) . . ? C1 C2 H2A 120.4 . . ? C3 C2 H2A 120.4 . . ? C4 C3 C2 120.3(14) . . ? C4 C3 H3A 119.8 . . ? C2 C3 H3A 119.8 . . ? C3 C4 C5 121.4(16) . . ? C3 C4 H4A 119.3 . . ? C5 C4 H4A 119.3 . . ? C6 C5 C4 117.4(14) . . ? C6 C5 H5A 121.3 . . ? C4 C5 H5A 121.3 . . ? C1 C6 C5 120.6(12) . . ? C1 C6 N2 118.2(12) . . ? C5 C6 N2 121.1(11) . . ? N2 C7 C8 112.4(10) . . ? N2 C7 H7A 109.1 . . ? C8 C7 H7A 109.1 . . ? N2 C7 H7B 109.1 . . ? C8 C7 H7B 109.1 . . ? H7A C7 H7B 107.9 . . ? C10 C8 C9 116.6(12) . . ? C10 C8 C7 123.4(12) . . ? C9 C8 C7 120.0(11) . . ? C11 C9 C8 121.6(12) . . ? C11 C9 H9A 119.2 . . ? C8 C9 H9A 119.2 . . ? C8 C10 C12 124.8(13) . . ? C8 C10 H10A 117.6 . . ? C12 C10 H10A 117.6 . . ? C9 C11 C13 121.9(13) . . ? C9 C11 H11A 119.1 . . ? C13 C11 H11A 119.1 . . ? C10 C12 C13 118.4(12) . . ? C10 C12 H12A 120.8 . . ? C13 C12 H12A 120.8 . . ? C12 C13 C11 116.8(12) . . ? C12 C13 C14 120.6(12) . . ? C11 C13 C14 122.5(13) . . ? C13 C14 N3 112.2(11) . . ? C13 C14 H14A 109.2 . . ? N3 C14 H14A 109.2 . . ? C13 C14 H14B 109.2 . . ? N3 C14 H14B 109.2 . . ? H14A C14 H14B 107.9 . . ? C20 C15 C16 119.3(15) . . ? C20 C15 N3 120.0(14) . . ? C16 C15 N3 120.7(13) . . ? C17 C16 C15 117.4(16) . . ? C17 C16 H16A 121.3 . . ? C15 C16 H16A 121.3 . . ? C18 C17 C16 122.6(17) . . ? C18 C17 H17A 118.7 . . ? C16 C17 H17A 118.7 . . ? C17 C18 C19 120.5(16) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? C20 C19 C18 120.2(16) . . ? C20 C19 H19A 119.9 . . ? C18 C19 H19A 119.9 . . ? C15 C20 C19 120.1(16) . . ? C15 C20 N4 120.3(16) . . ? C19 C20 N4 119.5(14) . . ? N4 C21 C22 112.1(11) . . ? N4 C21 H21A 109.2 . . ? C22 C21 H21A 109.2 . . ? N4 C21 H21B 109.2 . . ? C22 C21 H21B 109.2 . . ? H21A C21 H21B 107.9 . . ? C23 C22 C24 120.1(13) . . ? C23 C22 C21 119.6(13) . . ? C24 C22 C21 120.3(14) . . ? C22 C23 C25 120.8(14) . . ? C22 C23 H23A 119.6 . . ? C25 C23 H23A 119.6 . . ? C26 C24 C22 121.2(15) . . ? C26 C24 H24A 119.4 . . ? C22 C24 H24A 119.4 . . ? C27 C25 C23 119.7(15) . . ? C27 C25 H25 120.2 . . ? C23 C25 H25 120.2 . . ? C24 C26 C27 118.4(13) . . ? C24 C26 H26 120.8 . . ? C27 C26 H26 120.8 . . ? C25 C27 C26 119.8(13) . . ? C25 C27 C28 119.5(14) . . ? C26 C27 C28 120.8(12) . . ? C27 C28 N5 115.1(10) . . ? C27 C28 H28A 108.5 . . ? N5 C28 H28A 108.5 . . ? C27 C28 H28B 108.5 . . ? N5 C28 H28B 108.5 . . ? H28A C28 H28B 107.5 . . ? C34 C29 C30 129.0(13) . . ? C34 C29 N5 114.6(11) . . ? C30 C29 N5 116.5(10) . . ? C29 C30 C31 112.6(13) . . ? C29 C30 H30 123.7 . . ? C31 C30 H30 123.7 . . ? C32 C31 C30 119.4(16) . . ? C32 C31 H31 120.3 . . ? C30 C31 H31 120.3 . . ? C33 C32 C31 122.3(15) . . ? C33 C32 H32 118.9 . . ? C31 C32 H32 118.9 . . ? C32 C33 C34 120.6(13) . . ? C32 C33 H33 119.7 . . ? C34 C33 H33 119.7 . . ? C29 C34 C33 116.1(14) . . ? C29 C34 N6 121.9(13) . . ? C33 C34 N6 121.8(12) . . ? N6 C35 C36 110.0(9) . . ? N6 C35 H35A 109.7 . . ? C36 C35 H35A 109.7 . . ? N6 C35 H35B 109.7 . . ? C36 C35 H35B 109.7 . . ? H35A C35 H35B 108.2 . . ? C37 C36 C38 119.7(11) . . ? C37 C36 C35 121.5(13) . . ? C38 C36 C35 118.7(13) . . ? C36 C37 C39 120.4(13) . . ? C36 C37 H37 119.8 . . ? C39 C37 H37 119.8 . . ? C40 C38 C36 118.7(13) . . ? C40 C38 H38 120.6 . . ? C36 C38 H38 120.6 . . ? C41 C39 C37 121.0(13) . . ? C41 C39 H39 119.5 . . ? C37 C39 H39 119.5 . . ? C41 C40 C38 120.4(13) . . ? C41 C40 H40 119.8 . . ? C38 C40 H40 119.8 . . ? C39 C41 C40 119.5(11) . . ? C39 C41 C42 117.3(11) . . ? C40 C41 C42 123.1(12) . . ? N1 C42 C41 110.4(9) . . ? N1 C42 H42A 109.6 . . ? C41 C42 H42A 109.6 . . ? N1 C42 H42B 109.6 . . ? C41 C42 H42B 109.6 . . ? H42A C42 H42B 108.1 . . ? N8 Pd4 N7 85.2(4) . . ? N8 Pd4 Cl8 89.5(3) . . ? N7 Pd4 Cl8 174.7(3) . . ? N8 Pd4 Cl7 176.3(3) . . ? N7 Pd4 Cl7 91.3(3) . . ? Cl8 Pd4 Cl7 94.00(13) . . ? N9 Pd5 N10 86.1(5) . . ? N9 Pd5 Cl10 170.4(4) . . ? N10 Pd5 Cl10 92.3(4) . . ? N9 Pd5 Cl9 90.3(4) . . ? N10 Pd5 Cl9 176.0(4) . . ? Cl10 Pd5 Cl9 91.6(2) . . ? N11 Pd6 N12 84.9(7) . . ? N11 Pd6 Cl11 90.9(5) . . ? N12 Pd6 Cl11 175.4(5) . . ? N11 Pd6 Cl12 174.7(6) . . ? N12 Pd6 Cl12 89.9(7) . . ? Cl11 Pd6 Cl12 94.3(4) . . ? C43 N7 C84 114.1(11) . . ? C43 N7 Pd4 107.7(7) . . ? C84 N7 Pd4 114.3(9) . . ? C43 N7 H7N 106.8 . . ? C84 N7 H7N 106.8 . . ? Pd4 N7 H7N 106.8 . . ? C48 N8 C49 114.2(11) . . ? C48 N8 Pd4 107.7(7) . . ? C49 N8 Pd4 109.8(7) . . ? C48 N8 H8N 108.3 . . ? C49 N8 H8N 108.3 . . ? Pd4 N8 H8N 108.3 . . ? C57 N9 C56 112.9(13) . . ? C57 N9 Pd5 107.1(10) . . ? C56 N9 Pd5 118.1(10) . . ? C57 N9 H9N 106.0 . . ? C56 N9 H9N 106.0 . . ? Pd5 N9 H9N 106.0 . . ? C62 N10 C63 108.2(12) . . ? C62 N10 Pd5 102.5(11) . . ? C63 N10 Pd5 118.0(11) . . ? C62 N10 H10N 109.3 . . ? C63 N10 H10N 109.3 . . ? Pd5 N10 H10N 109.3 . . ? C71 N11 C70 114.0(19) . . ? C71 N11 Pd6 108.5(15) . . ? C70 N11 Pd6 121.1(16) . . ? C71 N11 H11N 103.7 . . ? C70 N11 H11N 103.7 . . ? Pd6 N11 H11N 103.7 . . ? C76 N12 C77 117.8(18) . . ? C76 N12 Pd6 104.8(13) . . ? C77 N12 Pd6 108.9(12) . . ? C76 N12 H12N 108.3 . . ? C77 N12 H12N 108.3 . . ? Pd6 N12 H12N 108.3 . . ? C48 C43 C44 121.0(12) . . ? C48 C43 N7 117.8(12) . . ? C44 C43 N7 121.0(11) . . ? C45 C44 C43 117.7(13) . . ? C45 C44 H44 121.1 . . ? C43 C44 H44 121.1 . . ? C44 C45 C46 124.2(16) . . ? C44 C45 H45 117.9 . . ? C46 C45 H45 117.9 . . ? C47 C46 C45 115.3(16) . . ? C47 C46 H46 122.4 . . ? C45 C46 H46 122.4 . . ? C48 C47 C46 123.0(13) . . ? C48 C47 H47 118.5 . . ? C46 C47 H47 118.5 . . ? C47 C48 C43 118.7(12) . . ? C47 C48 N8 123.4(12) . . ? C43 C48 N8 117.9(12) . . ? C50 C49 N8 112.7(11) . . ? C50 C49 H49A 109.1 . . ? N8 C49 H49A 109.1 . . ? C50 C49 H49B 109.1 . . ? N8 C49 H49B 109.1 . . ? H49A C49 H49B 107.8 . . ? C52 C50 C51 121.1(13) . . ? C52 C50 C49 121.8(12) . . ? C51 C50 C49 117.1(12) . . ? C50 C51 C53 120.0(14) . . ? C50 C51 H51 120.0 . . ? C53 C51 H51 120.0 . . ? C50 C52 C54 121.4(13) . . ? C50 C52 H52 119.3 . . ? C54 C52 H52 119.3 . . ? C51 C53 C55 118.1(13) . . ? C51 C53 H53 120.9 . . ? C55 C53 H53 120.9 . . ? C55 C54 C52 120.9(14) . . ? C55 C54 H54 119.5 . . ? C52 C54 H54 119.5 . . ? C54 C55 C53 118.3(13) . . ? C54 C55 C56 123.8(14) . . ? C53 C55 C56 117.8(13) . . ? C55 C56 N9 111.5(12) . . ? C55 C56 H56A 109.3 . . ? N9 C56 H56A 109.3 . . ? C55 C56 H56B 109.3 . . ? N9 C56 H56B 109.3 . . ? H56A C56 H56B 108.0 . . ? C62 C57 C58 124.1(17) . . ? C62 C57 N9 114.0(15) . . ? C58 C57 N9 121.8(19) . . ? C59 C58 C57 123(2) . . ? C59 C58 H58 118.4 . . ? C57 C58 H58 118.4 . . ? C60 C59 C58 120(2) . . ? C60 C59 H59 120.1 . . ? C58 C59 H59 120.1 . . ? C59 C60 C61 120(2) . . ? C59 C60 H60 120.1 . . ? C61 C60 H60 120.1 . . ? C62 C61 C60 119.6(19) . . ? C62 C61 H61 120.2 . . ? C60 C61 H61 120.2 . . ? C57 C62 N10 126.0(16) . . ? C57 C62 C61 113.0(14) . . ? N10 C62 C61 120.9(14) . . ? N10 C63 C64 107.7(16) . . ? N10 C63 H63A 110.2 . . ? C64 C63 H63A 110.2 . . ? N10 C63 H63B 110.2 . . ? C64 C63 H63B 110.2 . . ? H63A C63 H63B 108.5 . . ? C65 C64 C66 120(2) . . ? C65 C64 C63 120(2) . . ? C66 C64 C63 120.2(18) . . ? C64 C65 C67 117(2) . . ? C64 C65 H65 121.6 . . ? C67 C65 H65 121.6 . . ? C68 C66 C64 122(2) . . ? C68 C66 H66 119.2 . . ? C64 C66 H66 119.2 . . ? C69 C67 C65 124(2) . . ? C69 C67 H67 118.1 . . ? C65 C67 H67 118.1 . . ? C66 C68 C69 123(3) . . ? C66 C68 H68 118.3 . . ? C69 C68 H68 118.3 . . ? C67 C69 C68 113(2) . . ? C67 C69 C70 123(2) . . ? C68 C69 C70 124(3) . . ? C69 C70 N11 112(3) . . ? C69 C70 H70A 109.3 . . ? N11 C70 H70A 109.3 . . ? C69 C70 H70B 109.3 . . ? N11 C70 H70B 109.3 . . ? H70A C70 H70B 108.0 . . ? C72 C71 C76 119.6(10) . . ? C72 C71 N11 124(2) . . ? C76 C71 N11 116(2) . . ? C71 C72 C73 120.2(11) . . ? C71 C72 H72 119.9 . . ? C73 C72 H72 119.9 . . ? C72 C73 C74 120.3(10) . . ? C72 C73 H73 119.9 . . ? C74 C73 H73 119.9 . . ? C73 C74 C75 119.6(11) . . ? C73 C74 H74 120.2 . . ? C75 C74 H74 120.2 . . ? C76 C75 C74 119.6(11) . . ? C76 C75 H75 120.2 . . ? C74 C75 H75 120.2 . . ? C75 C76 C71 120.4(10) . . ? C75 C76 N12 120.1(19) . . ? C71 C76 N12 119.4(19) . . ? C78 C77 N12 110.5(16) . . ? C78 C77 H77A 109.6 . . ? N12 C77 H77A 109.6 . . ? C78 C77 H77B 109.6 . . ? N12 C77 H77B 109.6 . . ? H77A C77 H77B 108.1 . . ? C79 C78 C80 121(2) . . ? C79 C78 C77 118(2) . . ? C80 C78 C77 121(2) . . ? C78 C79 C81 121(2) . . ? C78 C79 H79 119.4 . . ? C81 C79 H79 119.4 . . ? C82 C80 C78 118(2) . . ? C82 C80 H80 121.1 . . ? C78 C80 H80 121.1 . . ? C83 C81 C79 123(2) . . ? C83 C81 H81 118.6 . . ? C79 C81 H81 118.6 . . ? C80 C82 C83 121(2) . . ? C80 C82 H82 119.5 . . ? C83 C82 H82 119.5 . . ? C81 C83 C82 116.4(18) . . ? C81 C83 C84 123.7(19) . . ? C82 C83 C84 120.0(16) . . ? C83 C84 N7 112.1(11) . . ? C83 C84 H84A 109.2 . . ? N7 C84 H84A 109.2 . . ? C83 C84 H84B 109.2 . . ? N7 C84 H84B 109.2 . . ? H84A C84 H84B 107.9 . . ? N13 Pd7 N14 85.5(4) . . ? N13 Pd7 Cl14 172.6(3) . . ? N14 Pd7 Cl14 90.7(3) . . ? N13 Pd7 Cl13 89.9(3) . . ? N14 Pd7 Cl13 174.9(3) . . ? Cl14 Pd7 Cl13 94.09(12) . . ? N16 Pd8 N15 85.3(4) . . ? N16 Pd8 Cl15 175.9(3) . . ? N15 Pd8 Cl15 90.6(3) . . ? N16 Pd8 Cl16 91.1(3) . . ? N15 Pd8 Cl16 175.9(3) . . ? Cl15 Pd8 Cl16 93.00(13) . . ? N18 Pd9 N17 84.1(5) . . ? N18 Pd9 Cl18 91.8(4) . . ? N17 Pd9 Cl18 175.2(3) . . ? N18 Pd9 Cl17 173.6(3) . . ? N17 Pd9 Cl17 91.7(3) . . ? Cl18 Pd9 Cl17 92.52(17) . . ? C85 N13 C126 113.9(10) . . ? C85 N13 Pd7 106.7(7) . . ? C126 N13 Pd7 112.3(7) . . ? C85 N13 H13N 107.9 . . ? C126 N13 H13N 107.9 . . ? Pd7 N13 H13N 107.9 . . ? C90 N14 C91 114.5(10) . . ? C90 N14 Pd7 107.3(8) . . ? C91 N14 Pd7 116.1(9) . . ? C90 N14 H14N 106.0 . . ? C91 N14 H14N 106.0 . . ? Pd7 N14 H14N 106.0 . . ? C99 N15 C98 115.8(11) . . ? C99 N15 Pd8 108.5(8) . . ? C98 N15 Pd8 109.3(8) . . ? C99 N15 H15N 107.7 . . ? C98 N15 H15N 107.7 . . ? Pd8 N15 H15N 107.7 . . ? C104 N16 C105 112.1(11) . . ? C104 N16 Pd8 107.4(8) . . ? C105 N16 Pd8 116.0(9) . . ? C104 N16 H16N 106.9 . . ? C105 N16 H16N 106.9 . . ? Pd8 N16 H16N 106.9 . . ? C112 N17 C113 115.0(10) . . ? C112 N17 Pd9 107.3(8) . . ? C113 N17 Pd9 107.7(7) . . ? C112 N17 H17N 108.9 . . ? C113 N17 H17N 108.9 . . ? Pd9 N17 H17N 108.9 . . ? C118 N18 C119 112.5(13) . . ? C118 N18 Pd9 109.4(9) . . ? C119 N18 Pd9 119.3(10) . . ? C118 N18 H18N 104.8 . . ? C119 N18 H18N 104.8 . . ? Pd9 N18 H18N 104.8 . . ? C90 C85 C86 121.3(14) . . ? C90 C85 N13 116.9(11) . . ? C86 C85 N13 121.8(12) . . ? C85 C86 C87 120.3(13) . . ? C85 C86 H86 119.9 . . ? C87 C86 H86 119.9 . . ? C86 C87 C88 119.1(13) . . ? C86 C87 H87 120.4 . . ? C88 C87 H87 120.4 . . ? C89 C88 C87 120.0(15) . . ? C89 C88 H88 120.0 . . ? C87 C88 H88 120.0 . . ? C88 C89 C90 119.0(14) . . ? C88 C89 H89 120.5 . . ? C90 C89 H89 120.5 . . ? C85 C90 C89 119.8(12) . . ? C85 C90 N14 119.2(13) . . ? C89 C90 N14 120.8(11) . . ? C92 C91 N14 113.7(11) . . ? C92 C91 H91A 108.8 . . ? N14 C91 H91A 108.8 . . ? C92 C91 H91B 108.8 . . ? N14 C91 H91B 108.8 . . ? H91A C91 H91B 107.7 . . ? C93 C92 C94 120.0(11) . . ? C93 C92 C91 119.3(12) . . ? C94 C92 C91 120.7(12) . . ? C92 C93 C95 121.3(12) . . ? C92 C93 H93 119.3 . . ? C95 C93 H93 119.3 . . ? C96 C94 C92 117.0(12) . . ? C96 C94 H94 121.5 . . ? C92 C94 H94 121.5 . . ? C97 C95 C93 118.7(13) . . ? C97 C95 H95 120.7 . . ? C93 C95 H95 120.7 . . ? C97 C96 C94 123.3(11) . . ? C97 C96 H96 118.4 . . ? C94 C96 H96 118.4 . . ? C96 C97 C95 119.8(11) . . ? C96 C97 C98 122.8(11) . . ? C95 C97 C98 117.3(12) . . ? N15 C98 C97 112.6(10) . . ? N15 C98 H98A 109.1 . . ? C97 C98 H98A 109.1 . . ? N15 C98 H98B 109.1 . . ? C97 C98 H98B 109.1 . . ? H98A C98 H98B 107.8 . . ? C104 C99 C100 118.2(14) . . ? C104 C99 N15 118.7(13) . . ? C100 C99 N15 123.0(12) . . ? C99 C100 C101 121.7(14) . . ? C99 C100 H100 119.1 . . ? C101 C100 H100 119.1 . . ? C102 C101 C100 121.0(16) . . ? C102 C101 H101 119.5 . . ? C100 C101 H101 119.5 . . ? C101 C102 C103 117.8(18) . . ? C101 C102 H102 121.1 . . ? C103 C102 H102 121.1 . . ? C104 C103 C102 117.9(16) . . ? C104 C103 H103 121.1 . . ? C102 C103 H103 121.1 . . ? C99 C104 C103 122.8(14) . . ? C99 C104 N16 117.6(13) . . ? C103 C104 N16 119.5(13) . . ? C106 C105 N16 109.8(10) . . ? C106 C105 H10B 109.7 . . ? N16 C105 H10B 109.7 . . ? C106 C105 H10C 109.7 . . ? N16 C105 H10C 109.7 . . ? H10B C105 H10C 108.2 . . ? C107 C106 C108 119.0(13) . . ? C107 C106 C105 119.2(13) . . ? C108 C106 C105 121.8(15) . . ? C109 C107 C106 119.1(13) . . ? C109 C107 H107 120.5 . . ? C106 C107 H107 120.5 . . ? C110 C108 C106 119.5(16) . . ? C110 C108 H108 120.2 . . ? C106 C108 H108 120.2 . . ? C111 C109 C107 122.0(15) . . ? C111 C109 H109 119.0 . . ? C107 C109 H109 119.0 . . ? C111 C110 C108 120.6(13) . . ? C111 C110 H110 119.7 . . ? C108 C110 H110 119.7 . . ? C109 C111 C110 119.7(13) . . ? C109 C111 C112 119.7(16) . . ? C110 C111 C112 120.6(13) . . ? C111 C112 N17 113.5(11) . . ? C111 C112 H11B 108.9 . . ? N17 C112 H11B 108.9 . . ? C111 C112 H11C 108.9 . . ? N17 C112 H11C 108.9 . . ? H11B C112 H11C 107.7 . . ? C118 C113 C114 131.0(16) . . ? C118 C113 N17 113.6(13) . . ? C114 C113 N17 115.4(11) . . ? C113 C114 C115 114.3(14) . . ? C113 C114 H114 122.9 . . ? C115 C114 H114 122.9 . . ? C114 C115 C116 117.1(16) . . ? C114 C115 H115 121.4 . . ? C116 C115 H115 121.4 . . ? C117 C116 C115 122.1(18) . . ? C117 C116 H116 119.0 . . ? C115 C116 H116 119.0 . . ? C116 C117 C118 120.8(16) . . ? C116 C117 H117 119.6 . . ? C118 C117 H117 119.6 . . ? C113 C118 C117 114.6(16) . . ? C113 C118 N18 122.5(16) . . ? C117 C118 N18 122.7(14) . . ? N18 C119 C120 110.4(10) . . ? N18 C119 H11D 109.6 . . ? C120 C119 H11D 109.6 . . ? N18 C119 H11E 109.6 . . ? C120 C119 H11E 109.6 . . ? H11D C119 H11E 108.1 . . ? C122 C120 C121 121.3(11) . . ? C122 C120 C119 120.9(13) . . ? C121 C120 C119 117.7(12) . . ? C120 C121 C123 119.6(14) . . ? C120 C121 H121 120.2 . . ? C123 C121 H121 120.2 . . ? C120 C122 C124 120.3(15) . . ? C120 C122 H122 119.9 . . ? C124 C122 H122 119.9 . . ? C125 C123 C121 118.7(15) . . ? C125 C123 H123 120.7 . . ? C121 C123 H123 120.7 . . ? C122 C124 C125 118.6(14) . . ? C122 C124 H124 120.7 . . ? C125 C124 H124 120.7 . . ? C123 C125 C124 121.3(11) . . ? C123 C125 C126 117.3(13) . . ? C124 C125 C126 121.3(12) . . ? C125 C126 N13 111.1(9) . . ? C125 C126 H12B 109.4 . . ? N13 C126 H12B 109.4 . . ? C125 C126 H12C 109.4 . . ? N13 C126 H12C 109.4 . . ? H12B C126 H12C 108.0 . . ? N19 Pd10 N20 83.5(4) . . ? N19 Pd10 Cl20 174.7(4) . . ? N20 Pd10 Cl20 91.4(3) . . ? N19 Pd10 Cl19 91.6(3) . . ? N20 Pd10 Cl19 174.7(3) . . ? Cl20 Pd10 Cl19 93.56(14) . . ? N21 Pd11 N22 81.8(6) . . ? N21 Pd11 Cl22 171.9(5) . . ? N22 Pd11 Cl22 94.5(5) . . ? N21 Pd11 Cl21 90.6(6) . . ? N22 Pd11 Cl21 172.3(5) . . ? Cl22 Pd11 Cl21 92.8(3) . . ? N23 Pd12 N24 85.3(8) . . ? N23 Pd12 Cl23 92.2(7) . . ? N24 Pd12 Cl23 177.0(7) . . ? N23 Pd12 Cl24 171.0(7) . . ? N24 Pd12 Cl24 85.7(8) . . ? Cl23 Pd12 Cl24 96.8(4) . . ? C127 N19 C168 113.3(12) . . ? C127 N19 Pd10 108.9(8) . . ? C168 N19 Pd10 116.4(10) . . ? C127 N19 H19N 105.8 . . ? C168 N19 H19N 105.8 . . ? Pd10 N19 H19N 105.8 . . ? C132 N20 C133 115.4(12) . . ? C132 N20 Pd10 109.1(8) . . ? C133 N20 Pd10 108.0(8) . . ? C132 N20 H20N 108.0 . . ? C133 N20 H20N 108.0 . . ? Pd10 N20 H20N 108.0 . . ? C141 N21 C140 117.9(14) . . ? C141 N21 Pd11 109.7(12) . . ? C140 N21 Pd11 115.9(11) . . ? C141 N21 H21N 103.7 . . ? C140 N21 H21N 103.7 . . ? Pd11 N21 H21N 103.7 . . ? C146 N22 C147 123.9(17) . . ? C146 N22 Pd11 106.4(13) . . ? C147 N22 Pd11 107.5(11) . . ? C146 N22 H22N 106.0 . . ? C147 N22 H22N 106.0 . . ? Pd11 N22 H22N 106.0 . . ? C155 N23 C154 107(2) . . ? C155 N23 Pd12 119.3(19) . . ? C154 N23 Pd12 122.0(16) . . ? C155 N23 H23N 101.3 . . ? C154 N23 H23N 101.3 . . ? Pd12 N23 H23N 101.3 . . ? C160 N24 C161 108(2) . . ? C160 N24 Pd12 101.9(16) . . ? C161 N24 Pd12 105.6(14) . . ? C160 N24 H24N 113.4 . . ? C161 N24 H24N 113.4 . . ? Pd12 N24 H24N 113.4 . . ? C128 C127 C132 121.3(15) . . ? C128 C127 N19 123.0(14) . . ? C132 C127 N19 115.6(13) . . ? C127 C128 C129 122.2(14) . . ? C127 C128 H128 118.9 . . ? C129 C128 H128 118.9 . . ? C130 C129 C128 117.4(14) . . ? C130 C129 H129 121.3 . . ? C128 C129 H129 121.3 . . ? C129 C130 C131 120.6(14) . . ? C129 C130 H130 119.7 . . ? C131 C130 H130 119.7 . . ? C132 C131 C130 119.8(13) . . ? C132 C131 H131 120.1 . . ? C130 C131 H131 120.1 . . ? C127 C132 N20 119.4(13) . . ? C127 C132 C131 118.6(14) . . ? N20 C132 C131 122.0(12) . . ? N20 C133 C134 111.6(11) . . ? N20 C133 H13A 109.3 . . ? C134 C133 H13A 109.3 . . ? N20 C133 H13B 109.3 . . ? C134 C133 H13B 109.3 . . ? H13A C133 H13B 108.0 . . ? C135 C134 C136 119.6(13) . . ? C135 C134 C133 117.3(14) . . ? C136 C134 C133 123.0(13) . . ? C134 C135 C137 120.5(14) . . ? C134 C135 H135 119.7 . . ? C137 C135 H135 119.7 . . ? C138 C136 C134 121.0(13) . . ? C138 C136 H136 119.5 . . ? C134 C136 H136 119.5 . . ? C139 C137 C135 118.5(12) . . ? C139 C137 H137 120.7 . . ? C135 C137 H137 120.7 . . ? C136 C138 C139 121.1(13) . . ? C136 C138 H138 119.5 . . ? C139 C138 H138 119.5 . . ? C138 C139 C137 119.2(13) . . ? C138 C139 C140 116.5(13) . . ? C137 C139 C140 124.2(13) . . ? N21 C140 C139 106.6(13) . . ? N21 C140 H14C 110.4 . . ? C139 C140 H14C 110.4 . . ? N21 C140 H14D 110.4 . . ? C139 C140 H14D 110.4 . . ? H14C C140 H14D 108.6 . . ? C146 C141 N21 114.2(16) . . ? C146 C141 C142 124.3(14) . . ? N21 C141 C142 121.5(16) . . ? C143 C142 C141 117.5(15) . . ? C143 C142 H142 121.3 . . ? C141 C142 H142 121.3 . . ? C144 C143 C142 120.6(15) . . ? C144 C143 H143 119.7 . . ? C142 C143 H143 119.7 . . ? C143 C144 C145 123.2(15) . . ? C143 C144 H144 118.4 . . ? C145 C144 H144 118.4 . . ? C144 C145 C146 117.3(15) . . ? C144 C145 H145 121.3 . . ? C146 C145 H145 121.3 . . ? N22 C146 C141 122.0(17) . . ? N22 C146 C145 121.0(17) . . ? C141 C146 C145 116.9(14) . . ? C148 C147 N22 131.5(15) . . ? C148 C147 H14E 104.4 . . ? N22 C147 H14E 104.4 . . ? C148 C147 H14F 104.4 . . ? N22 C147 H14F 104.4 . . ? H14E C147 H14F 105.6 . . ? C147 C148 C149 125.8(17) . . ? C147 C148 C150 118.0(17) . . ? C149 C148 C150 115.5(11) . . ? C151 C149 C148 121.0(11) . . ? C151 C149 H149 119.5 . . ? C148 C149 H149 119.5 . . ? C152 C150 C148 122.2(11) . . ? C152 C150 H150 118.9 . . ? C148 C150 H150 118.9 . . ? C153 C151 C149 121.8(12) . . ? C153 C151 H151 119.1 . . ? C149 C151 H151 119.1 . . ? C150 C152 C153 119.2(12) . . ? C150 C152 H152 120.4 . . ? C153 C152 H152 120.4 . . ? C151 C153 C152 120.0(11) . . ? C151 C153 C154 119.3(17) . . ? C152 C153 C154 120.7(17) . . ? N23 C154 C153 107.8(14) . . ? N23 C154 H15A 110.1 . . ? C153 C154 H15A 110.1 . . ? N23 C154 H15B 110.1 . . ? C153 C154 H15B 110.1 . . ? H15A C154 H15B 108.5 . . ? C156 C155 C160 121.8(12) . . ? C156 C155 N23 129(2) . . ? C160 C155 N23 108(2) . . ? C155 C156 C157 119.3(13) . . ? C155 C156 H156 120.3 . . ? C157 C156 H156 120.3 . . ? C158 C157 C156 118.9(13) . . ? C158 C157 H157 120.5 . . ? C156 C157 H157 120.5 . . ? C159 C158 C157 121.4(13) . . ? C159 C158 H158 119.3 . . ? C157 C158 H158 119.3 . . ? C158 C159 C160 119.5(13) . . ? C158 C159 H159 120.2 . . ? C160 C159 H159 120.2 . . ? C155 C160 C159 119.0(12) . . ? C155 C160 N24 120.6(19) . . ? C159 C160 N24 120(2) . . ? N24 C161 C162 108.7(17) . . ? N24 C161 H16B 109.9 . . ? C162 C161 H16B 109.9 . . ? N24 C161 H16C 109.9 . . ? C162 C161 H16C 109.9 . . ? H16B C161 H16C 108.3 . . ? C163 C162 C164 121(2) . . ? C163 C162 C161 120(3) . . ? C164 C162 C161 118(3) . . ? C162 C163 C165 122(2) . . ? C162 C163 H163 119.2 . . ? C165 C163 H163 119.2 . . ? C162 C164 C166 117(2) . . ? C162 C164 H164 121.6 . . ? C166 C164 H164 121.6 . . ? C167 C165 C163 115(2) . . ? C167 C165 H165 122.3 . . ? C163 C165 H165 122.3 . . ? C167 C166 C164 121(2) . . ? C167 C166 H166 119.6 . . ? C164 C166 H166 119.6 . . ? C166 C167 C165 124(2) . . ? C166 C167 C168 120.2(18) . . ? C165 C167 C168 115.7(19) . . ? N19 C168 C167 110.8(11) . . ? N19 C168 H16D 109.5 . . ? C167 C168 H16D 109.5 . . ? N19 C168 H16E 109.5 . . ? C167 C168 H16E 109.5 . . ? H16D C168 H16E 108.1 . . ? C6R C1R C2R 117(2) . . ? C6R C1R C7R 125(3) . . ? C2R C1R C7R 118(2) . . ? C3R C2R C1R 119(2) . . ? C3R C2R H2R 120.6 . . ? C1R C2R H2R 120.6 . . ? C2R C3R C4R 123(2) . . ? C2R C3R Cl1R 117(2) . . ? C4R C3R Cl1R 120(2) . . ? C3R C4R C5R 118(2) . . ? C3R C4R H4R 121.0 . . ? C5R C4R H4R 121.0 . . ? C6R C5R C4R 123(2) . . ? C6R C5R H5R 118.6 . . ? C4R C5R H5R 118.6 . . ? C5R C6R C1R 120(2) . . ? C5R C6R H6R 119.9 . . ? C1R C6R H6R 119.9 . . ? O1R C7R C1R 112(2) . . ? O1R C7R C8R 109(2) . . ? C1R C7R C8R 110(3) . . ? O1R C7R H7R 108.8 . . ? C1R C7R H7R 108.8 . . ? C8R C7R H7R 108.8 . . ? C7R C8R H8R1 109.5 . . ? C7R C8R H8R2 109.5 . . ? H8R1 C8R H8R2 109.5 . . ? C7R C8R H8R3 109.5 . . ? H8R1 C8R H8R3 109.5 . . ? H8R2 C8R H8R3 109.5 . . ? C10R C9R C14R 120.7(16) . . ? C9R C10R C11R 119.2(16) . . ? C12R C11R C10R 120.3(16) . . ? C12R C11R C14Q 116(4) . . ? C10R C11R C14Q 124(4) . . ? C11R C12R C13R 120.4(16) . . ? C14R C13R C12R 119.5(16) . . ? C13R C14R C9R 119.9(16) . . ? N5S C5S C5T 155(7) . . ? C5S C5T H5T1 109.5 . . ? C5S C5T H5T2 109.5 . . ? H5T1 C5T H5T2 109.5 . . ? C5S C5T H5T3 109.5 . . ? H5T1 C5T H5T3 109.5 . . ? H5T2 C5T H5T3 109.5 . . ? C22R C17R C18R 120.8(17) . . ? C22R C17R C23R 123.5(19) . . ? C18R C17R C23R 115.7(18) . . ? C19R C18R C17R 118.0(17) . . ? C19R C18R H18R 121.0 . . ? C17R C18R H18R 121.0 . . ? C20R C19R C18R 121.9(17) . . ? C20R C19R Cl3R 121.0(18) . . ? C18R C19R Cl3R 117.1(18) . . ? C19R C20R C21R 120.2(17) . . ? C19R C20R H20R 119.9 . . ? C21R C20R H20R 119.9 . . ? C22R C21R C20R 117.9(17) . . ? C22R C21R H21R 121.1 . . ? C20R C21R H21R 121.1 . . ? C17R C22R C21R 121.1(18) . . ? C17R C22R H22R 119.4 . . ? C21R C22R H22R 119.4 . . ? O3R C23R C17R 106(3) . . ? C2G C1G C6G 120.0 . . ? C2G C1G C7G 117.5(16) . . ? C6G C1G C7G 122.2(16) . . ? O2G C2G C3G 120.4(13) . . ? O2G C2G C1G 119.6(13) . . ? C3G C2G C1G 120.0 . . ? C2G C3G C4G 120.0 . . ? C2G C3G H3G 120.0 . . ? C4G C3G H3G 120.0 . . ? C3G C4G C5G 120.0 . . ? C3G C4G H4G 120.0 . . ? C5G C4G H4G 120.0 . . ? C4G C5G C6G 120.0 . . ? C4G C5G H5G 120.0 . . ? C6G C5G H5G 120.0 . . ? C5G C6G C1G 120.0 . . ? C5G C6G H6G 120.0 . . ? C1G C6G H6G 120.0 . . ? O1G C7G C1G 130(3) . . ? O1G C7G C8G 119(3) . . ? C1G C7G C8G 110(3) . . ? C7G C8G H8G1 109.5 . . ? C7G C8G H8G2 109.5 . . ? H8G1 C8G H8G2 109.5 . . ? C7G C8G H8G3 109.5 . . ? H8G1 C8G H8G3 109.5 . . ? H8G2 C8G H8G3 109.5 . . ? N1S C1S C1T 176.9(16) . . ? C1S C1T H1T1 109.5 . . ? C1S C1T H1T2 109.5 . . ? H1T1 C1T H1T2 109.5 . . ? C1S C1T H1T3 109.5 . . ? H1T1 C1T H1T3 109.5 . . ? H1T2 C1T H1T3 109.5 . . ? N2S C2S C2T 176.6(15) . . ? C2S C2T H2T1 109.5 . . ? C2S C2T H2T2 109.5 . . ? H2T1 C2T H2T2 109.5 . . ? C2S C2T H2T3 109.5 . . ? H2T1 C2T H2T3 109.5 . . ? H2T2 C2T H2T3 109.5 . . ? N3S C3S C3T 166(4) . . ? C3S C3T H3T1 109.5 . . ? C3S C3T H3T2 109.5 . . ? H3T1 C3T H3T2 109.5 . . ? C3S C3T H3T3 109.5 . . ? H3T1 C3T H3T3 109.5 . . ? H3T2 C3T H3T3 109.5 . . ? N4S C4S C4T 154(7) . . ? C4S C4T H4T1 109.5 . . ? C4S C4T H4T2 109.5 . . ? H4T1 C4T H4T2 109.5 . . ? C4S C4T H4T3 109.5 . . ? H4T1 C4T H4T3 109.5 . . ? H4T2 C4T H4T3 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1 N1 2.036(9) . ? Pd1 N2 2.040(12) . ? Pd1 Cl2 2.314(3) . ? Pd1 Cl1 2.322(4) . ? Pd2 N3 2.047(10) . ? Pd2 N4 2.089(12) . ? Pd2 Cl4 2.303(3) . ? Pd2 Cl3 2.307(4) . ? Pd3 N5 2.022(12) . ? Pd3 N6 2.070(13) . ? Pd3 Cl6 2.295(4) . ? Pd3 Cl5 2.307(4) . ? N1 C1 1.497(18) . ? N1 C42 1.519(14) . ? N1 H1N 1.0000 . ? N2 C6 1.475(16) . ? N2 C7 1.500(16) . ? N2 H2N 1.0000 . ? N3 C15 1.498(19) . ? N3 C14 1.538(16) . ? N3 H3N 1.0000 . ? N4 C20 1.447(19) . ? N4 C21 1.472(17) . ? N4 H4N 1.0000 . ? N5 C28 1.548(15) . ? N5 C29 1.559(17) . ? N5 H5N 1.0000 . ? N6 C34 1.421(19) . ? N6 C35 1.504(14) . ? N6 H6N 1.0000 . ? C1 C2 1.360(18) . ? C1 C6 1.383(18) . ? C2 C3 1.40(2) . ? C2 H2A 0.9500 . ? C3 C4 1.34(2) . ? C3 H3A 0.9500 . ? C4 C5 1.41(2) . ? C4 H4A 0.9500 . ? C5 C6 1.39(2) . ? C5 H5A 0.9500 . ? C7 C8 1.531(17) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C10 1.364(18) . ? C8 C9 1.39(2) . ? C9 C11 1.353(19) . ? C9 H9A 0.9500 . ? C10 C12 1.373(18) . ? C10 H10A 0.9500 . ? C11 C13 1.416(19) . ? C11 H11A 0.9500 . ? C12 C13 1.41(2) . ? C12 H12A 0.9500 . ? C13 C14 1.484(17) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C20 1.32(2) . ? C15 C16 1.41(2) . ? C16 C17 1.41(3) . ? C16 H16A 0.9500 . ? C17 C18 1.24(3) . ? C17 H17A 0.9500 . ? C18 C19 1.39(3) . ? C18 H18 0.9500 . ? C19 C20 1.37(2) . ? C19 H19A 0.9500 . ? C21 C22 1.550(19) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.37(2) . ? C22 C24 1.40(2) . ? C23 C25 1.39(2) . ? C23 H23A 0.9500 . ? C24 C26 1.36(2) . ? C24 H24A 0.9500 . ? C25 C27 1.387(19) . ? C25 H25 0.9500 . ? C26 C27 1.45(2) . ? C26 H26 0.9500 . ? C27 C28 1.491(18) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C34 1.318(17) . ? C29 C30 1.412(19) . ? C30 C31 1.44(2) . ? C30 H30 0.9500 . ? C31 C32 1.38(2) . ? C31 H31 0.9500 . ? C32 C33 1.37(2) . ? C32 H32 0.9500 . ? C33 C34 1.39(2) . ? C33 H33 0.9500 . ? C35 C36 1.506(16) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.34(2) . ? C36 C38 1.44(2) . ? C37 C39 1.413(17) . ? C37 H37 0.9500 . ? C38 C40 1.400(18) . ? C38 H38 0.9500 . ? C39 C41 1.37(2) . ? C39 H39 0.9500 . ? C40 C41 1.38(2) . ? C40 H40 0.9500 . ? C41 C42 1.542(15) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? Pd4 N8 2.045(9) . ? Pd4 N7 2.062(10) . ? Pd4 Cl8 2.294(3) . ? Pd4 Cl7 2.304(4) . ? Pd5 N9 2.040(12) . ? Pd5 N10 2.058(13) . ? Pd5 Cl10 2.287(6) . ? Pd5 Cl9 2.301(6) . ? Pd6 N11 2.040(16) . ? Pd6 N12 2.062(16) . ? Pd6 Cl11 2.309(8) . ? Pd6 Cl12 2.329(11) . ? N7 C43 1.486(15) . ? N7 C84 1.542(15) . ? N7 H7N 1.0000 . ? N8 C48 1.488(15) . ? N8 C49 1.529(15) . ? N8 H8N 1.0000 . ? N9 C57 1.478(17) . ? N9 C56 1.519(16) . ? N9 H9N 1.0000 . ? N10 C62 1.426(15) . ? N10 C63 1.497(18) . ? N10 H10N 1.0000 . ? N11 C71 1.461(19) . ? N11 C70 1.55(2) . ? N11 H11N 1.0000 . ? N12 C76 1.485(19) . ? N12 C77 1.552(18) . ? N12 H12N 1.0000 . ? C43 C48 1.390(18) . ? C43 C44 1.41(2) . ? C44 C45 1.33(2) . ? C44 H44 0.9500 . ? C45 C46 1.44(2) . ? C45 H45 0.9500 . ? C46 C47 1.38(2) . ? C46 H46 0.9500 . ? C47 C48 1.38(2) . ? C47 H47 0.9500 . ? C49 C50 1.514(16) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C52 1.360(19) . ? C50 C51 1.372(18) . ? C51 C53 1.45(2) . ? C51 H51 0.9500 . ? C52 C54 1.41(2) . ? C52 H52 0.9500 . ? C53 C55 1.46(2) . ? C53 H53 0.9500 . ? C54 C55 1.38(2) . ? C54 H54 0.9500 . ? C55 C56 1.501(16) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C62 1.35(2) . ? C57 C58 1.37(2) . ? C58 C59 1.36(3) . ? C58 H58 0.9500 . ? C59 C60 1.27(3) . ? C59 H59 0.9500 . ? C60 C61 1.52(3) . ? C60 H60 0.9500 . ? C61 C62 1.46(3) . ? C61 H61 0.9500 . ? C63 C64 1.54(2) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.31(3) . ? C64 C66 1.49(3) . ? C65 C67 1.51(4) . ? C65 H65 0.9500 . ? C66 C68 1.29(3) . ? C66 H66 0.9500 . ? C67 C69 1.42(4) . ? C67 H67 0.9500 . ? C68 C69 1.48(4) . ? C68 H68 0.9500 . ? C69 C70 1.51(2) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.375(19) . ? C71 C76 1.385(19) . ? C72 C73 1.377(19) . ? C72 H72 0.9500 . ? C73 C74 1.38(2) . ? C73 H73 0.9500 . ? C74 C75 1.387(19) . ? C74 H74 0.9500 . ? C75 C76 1.377(19) . ? C75 H75 0.9500 . ? C77 C78 1.47(2) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 C79 1.33(3) . ? C78 C80 1.43(3) . ? C79 C81 1.40(3) . ? C79 H79 0.9500 . ? C80 C82 1.40(3) . ? C80 H80 0.9500 . ? C81 C83 1.34(3) . ? C81 H81 0.9500 . ? C82 C83 1.47(3) . ? C82 H82 0.9500 . ? C83 C84 1.500(18) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? Pd7 N13 2.028(9) . ? Pd7 N14 2.040(12) . ? Pd7 Cl14 2.303(3) . ? Pd7 Cl13 2.308(4) . ? Pd8 N16 2.023(12) . ? Pd8 N15 2.055(10) . ? Pd8 Cl15 2.301(4) . ? Pd8 Cl16 2.312(3) . ? Pd9 N18 1.998(15) . ? Pd9 N17 2.073(13) . ? Pd9 Cl18 2.299(4) . ? Pd9 Cl17 2.318(4) . ? N13 C85 1.494(18) . ? N13 C126 1.519(13) . ? N13 H13N 1.0000 . ? N14 C90 1.460(15) . ? N14 C91 1.523(16) . ? N14 H14N 1.0000 . ? N15 C99 1.438(19) . ? N15 C98 1.514(15) . ? N15 H15N 1.0000 . ? N16 C104 1.522(18) . ? N16 C105 1.543(17) . ? N16 H16N 1.0000 . ? N17 C112 1.512(15) . ? N17 C113 1.57(2) . ? N17 H17N 1.0000 . ? N18 C118 1.48(2) . ? N18 C119 1.502(17) . ? N18 H18N 1.0000 . ? C85 C90 1.365(18) . ? C85 C86 1.380(17) . ? C86 C87 1.41(2) . ? C86 H86 0.9500 . ? C87 C88 1.42(2) . ? C87 H87 0.9500 . ? C88 C89 1.39(2) . ? C88 H88 0.9500 . ? C89 C90 1.44(2) . ? C89 H89 0.9500 . ? C91 C92 1.481(17) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 C93 1.40(2) . ? C92 C94 1.419(17) . ? C93 C95 1.425(19) . ? C93 H93 0.9500 . ? C94 C96 1.418(17) . ? C94 H94 0.9500 . ? C95 C97 1.393(18) . ? C95 H95 0.9500 . ? C96 C97 1.379(19) . ? C96 H96 0.9500 . ? C97 C98 1.530(15) . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C99 C104 1.363(19) . ? C99 C100 1.39(2) . ? C100 C101 1.41(2) . ? C100 H100 0.9500 . ? C101 C102 1.36(2) . ? C101 H101 0.9500 . ? C102 C103 1.47(2) . ? C102 H102 0.9500 . ? C103 C104 1.41(2) . ? C103 H103 0.9500 . ? C105 C106 1.49(2) . ? C105 H10B 0.9900 . ? C105 H10C 0.9900 . ? C106 C107 1.42(2) . ? C106 C108 1.42(2) . ? C107 C109 1.396(19) . ? C107 H107 0.9500 . ? C108 C110 1.40(2) . ? C108 H108 0.9500 . ? C109 C111 1.37(2) . ? C109 H109 0.9500 . ? C110 C111 1.40(2) . ? C110 H110 0.9500 . ? C111 C112 1.505(19) . ? C112 H11B 0.9900 . ? C112 H11C 0.9900 . ? C113 C118 1.296(18) . ? C113 C114 1.35(2) . ? C114 C115 1.42(2) . ? C114 H114 0.9500 . ? C115 C116 1.44(2) . ? C115 H115 0.9500 . ? C116 C117 1.31(3) . ? C116 H116 0.9500 . ? C117 C118 1.42(2) . ? C117 H117 0.9500 . ? C119 C120 1.544(16) . ? C119 H11D 0.9900 . ? C119 H11E 0.9900 . ? C120 C122 1.37(2) . ? C120 C121 1.40(2) . ? C121 C123 1.411(17) . ? C121 H121 0.9500 . ? C122 C124 1.406(17) . ? C122 H122 0.9500 . ? C123 C125 1.40(2) . ? C123 H123 0.9500 . ? C124 C125 1.41(2) . ? C124 H124 0.9500 . ? C125 C126 1.499(15) . ? C126 H12B 0.9900 . ? C126 H12C 0.9900 . ? Pd10 N19 2.037(12) . ? Pd10 N20 2.049(11) . ? Pd10 Cl20 2.296(3) . ? Pd10 Cl19 2.302(4) . ? Pd11 N21 1.977(15) . ? Pd11 N22 2.073(18) . ? Pd11 Cl22 2.315(6) . ? Pd11 Cl21 2.329(8) . ? Pd12 N23 1.82(2) . ? Pd12 N24 2.05(2) . ? Pd12 Cl23 2.319(10) . ? Pd12 Cl24 2.340(12) . ? N19 C127 1.48(2) . ? N19 C168 1.495(15) . ? N19 H19N 1.0000 . ? N20 C132 1.398(18) . ? N20 C133 1.509(16) . ? N20 H20N 1.0000 . ? N21 C141 1.43(2) . ? N21 C140 1.559(17) . ? N21 H21N 1.0000 . ? N22 C146 1.33(2) . ? N22 C147 1.572(19) . ? N22 H22N 1.0000 . ? N23 C155 1.44(3) . ? N23 C154 1.50(2) . ? N23 H23N 1.0000 . ? N24 C160 1.52(3) . ? N24 C161 1.53(2) . ? N24 H24N 1.0000 . ? C127 C128 1.38(2) . ? C127 C132 1.392(19) . ? C128 C129 1.41(2) . ? C128 H128 0.9500 . ? C129 C130 1.39(2) . ? C129 H129 0.9500 . ? C130 C131 1.46(2) . ? C130 H130 0.9500 . ? C131 C132 1.40(2) . ? C131 H131 0.9500 . ? C133 C134 1.583(16) . ? C133 H13A 0.9900 . ? C133 H13B 0.9900 . ? C134 C135 1.350(19) . ? C134 C136 1.40(2) . ? C135 C137 1.41(2) . ? C135 H135 0.9500 . ? C136 C138 1.33(2) . ? C136 H136 0.9500 . ? C137 C139 1.40(2) . ? C137 H137 0.9500 . ? C138 C139 1.382(19) . ? C138 H138 0.9500 . ? C139 C140 1.574(17) . ? C140 H14C 0.9900 . ? C140 H14D 0.9900 . ? C141 C146 1.36(3) . ? C141 C142 1.43(3) . ? C142 C143 1.39(3) . ? C142 H142 0.9500 . ? C143 C144 1.37(3) . ? C143 H143 0.9500 . ? C144 C145 1.40(3) . ? C144 H144 0.9500 . ? C145 C146 1.49(3) . ? C145 H145 0.9500 . ? C147 C148 1.28(2) . ? C147 H14E 0.9900 . ? C147 H14F 0.9900 . ? C148 C149 1.40(3) . ? C148 C150 1.45(2) . ? C149 C151 1.40(3) . ? C149 H149 0.9500 . ? C150 C152 1.35(3) . ? C150 H150 0.9500 . ? C151 C153 1.33(3) . ? C151 H151 0.9500 . ? C152 C153 1.43(3) . ? C152 H152 0.9500 . ? C153 C154 1.632(19) . ? C154 H15A 0.9900 . ? C154 H15B 0.9900 . ? C155 C156 1.35(3) . ? C155 C160 1.39(3) . ? C156 C157 1.44(3) . ? C156 H156 0.9500 . ? C157 C158 1.38(3) . ? C157 H157 0.9500 . ? C158 C159 1.36(3) . ? C158 H158 0.9500 . ? C159 C160 1.43(3) . ? C159 H159 0.9500 . ? C161 C162 1.61(2) . ? C161 H16B 0.9900 . ? C161 H16C 0.9900 . ? C162 C163 1.28(3) . ? C162 C164 1.35(3) . ? C163 C165 1.48(3) . ? C163 H163 0.9500 . ? C164 C166 1.45(3) . ? C164 H164 0.9500 . ? C165 C167 1.31(3) . ? C165 H165 0.9500 . ? C166 C167 1.27(3) . ? C166 H166 0.9500 . ? C167 C168 1.586(19) . ? C168 H16D 0.9900 . ? C168 H16E 0.9900 . ? Cl1R C3R 1.73(2) . ? C1R C6R 1.45(4) . ? C1R C2R 1.46(4) . ? C1R C7R 1.46(2) . ? C2R C3R 1.29(4) . ? C2R H2R 0.9500 . ? C3R C4R 1.39(4) . ? C4R C5R 1.40(4) . ? C4R H4R 0.9500 . ? C5R C6R 1.27(4) . ? C5R H5R 0.9500 . ? C6R H6R 0.9500 . ? C7R O1R 1.43(2) . ? C7R C8R 1.53(2) . ? C7R H7R 1.0000 . ? C8R H8R1 0.9800 . ? C8R H8R2 0.9800 . ? C8R H8R3 0.9800 . ? C14Q C11R 1.504(14) . ? C9R C10R 1.39(2) . ? C9R C14R 1.40(2) . ? C10R C11R 1.41(2) . ? C11R C12R 1.37(2) . ? C12R C13R 1.43(2) . ? C13R C14R 1.38(2) . ? N5S C5S 1.11(3) . ? C5S C5T 1.52(3) . ? C5T H5T1 0.9800 . ? C5T H5T2 0.9800 . ? C5T H5T3 0.9800 . ? Cl3R C19R 1.72(3) . ? C17R C22R 1.33(2) . ? C17R C18R 1.39(2) . ? C17R C23R 1.49(3) . ? C18R C19R 1.35(2) . ? C18R H18R 0.9500 . ? C19R C20R 1.34(2) . ? C20R C21R 1.39(2) . ? C20R H20R 0.9500 . ? C21R C22R 1.38(2) . ? C21R H21R 0.9500 . ? C22R H22R 0.9500 . ? C23R O3R 1.46(3) . ? C1G C2G 1.3900 . ? C1G C6G 1.3900 . ? C1G C7G 1.50(3) . ? C2G O2G 1.34(2) . ? C2G C3G 1.3900 . ? C3G C4G 1.3900 . ? C3G H3G 0.9500 . ? C4G C5G 1.3900 . ? C4G H4G 0.9500 . ? C5G C6G 1.3900 . ? C5G H5G 0.9500 . ? C6G H6G 0.9500 . ? C7G O1G 1.18(3) . ? C7G C8G 1.55(4) . ? C8G H8G1 0.9800 . ? C8G H8G2 0.9800 . ? C8G H8G3 0.9800 . ? N1S C1S 1.164(19) . ? C1S C1T 1.48(2) . ? C1T H1T1 0.9800 . ? C1T H1T2 0.9800 . ? C1T H1T3 0.9800 . ? N2S C2S 1.157(19) . ? C2S C2T 1.48(2) . ? C2T H2T1 0.9800 . ? C2T H2T2 0.9800 . ? C2T H2T3 0.9800 . ? N3S C3S 1.23(5) . ? C3S C3T 1.29(4) . ? C3T H3T1 0.9800 . ? C3T H3T2 0.9800 . ? C3T H3T3 0.9800 . ? N4S C4S 1.14(3) . ? C4S C4T 1.52(3) . ? C4T H4T1 0.9800 . ? C4T H4T2 0.9800 . ? C4T H4T3 0.9800 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1N Cl14 . . . 3.277(10) 1.000(10) 2.339(3) 155.8(6) no N2 H2N Cl20 . . . 3.243(11) 1.000(10) 2.381(4) 143.9(6) no N3 H3N Cl15 . . 1_554 3.204(11) 1.000(10) 2.274(3) 154.2(6) no N4 H4N N2S . . 1_554 2.983(17) 1.000(11) 2.123(14) 143.0(7) no N5 H5N Cl16 . . 1_654 3.258(10) 1.000(10) 2.451(3) 137.4(6) no N6 H6N Cl2 . . 1_655 3.132(10) 1.000(9) 2.167(3) 161.7(6) no N9 H9N O1R^a . . 1_455 2.702 1.000(13) 1.789 150.1 no N10 H10N Cl23 . . 2_546 3.146(17) 1.000(14) 2.262(10) 146.7(9) no N11 H11N Cl22 . . 2_646 3.198(18) 1.000(16) 2.263(7) 154.9(10) no N12 H12N O1W . . . 2.55(4) 1.000(19) 1.58(3) 163.4(15) no N13 H13N Cl2 . . . 3.286(10) 1.000(10) 2.360(3) 153.8(6) no N14 H14N Cl8 . . . 3.276(11) 1.000(9) 2.418(4) 143.4(6) no N15 H15N Cl3 . . 1_556 3.235(11) 1.000(11) 2.280(3) 159.3(6) no N16 H16N N1S . . 1_556 2.956(17) 1.000(11) 2.114(13) 140.5(7) no N17 H17N Cl4 . . 1_456 3.280(11) 1.000(11) 2.487(3) 135.9(6) no N18 H18N Cl14 . . 1_455 3.137(10) 1.000(10) 2.175(3) 160.9(8) no N22 H22N Cl11 . . 2_656 3.200(18) 1.000(15) 2.272(8) 153.7(10) no N24 H24N O2W . . . 3.06(4) 1.00(2) 2.07(4) 172.7(17) no O3W^b H2R^a Cl1R^a . . . 2.626 1.380 2.666 73.3 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C42 N1 C1 C2 -78.2(14) . . . . ? Pd1 N1 C1 C2 158.9(10) . . . . ? C42 N1 C1 C6 105.4(12) . . . . ? Pd1 N1 C1 C6 -17.5(12) . . . . ? C6 C1 C2 C3 -4.4(19) . . . . ? N1 C1 C2 C3 179.4(11) . . . . ? C1 C2 C3 C4 0(2) . . . . ? C2 C3 C4 C5 4(2) . . . . ? C3 C4 C5 C6 -2(2) . . . . ? C2 C1 C6 C5 6.2(19) . . . . ? N1 C1 C6 C5 -177.5(11) . . . . ? C2 C1 C6 N2 -170.0(11) . . . . ? N1 C1 C6 N2 6.3(16) . . . . ? C4 C5 C6 C1 -3(2) . . . . ? C4 C5 C6 N2 173.1(12) . . . . ? C7 N2 C6 C1 -121.8(12) . . . . ? Pd1 N2 C6 C1 8.3(13) . . . . ? C7 N2 C6 C5 62.0(15) . . . . ? Pd1 N2 C6 C5 -167.9(10) . . . . ? C6 N2 C7 C8 73.3(14) . . . . ? Pd1 N2 C7 C8 -52.7(13) . . . . ? N2 C7 C8 C10 -82.6(17) . . . . ? N2 C7 C8 C9 98.6(14) . . . . ? C10 C8 C9 C11 2(2) . . . . ? C7 C8 C9 C11 -179.2(13) . . . . ? C9 C8 C10 C12 -3(2) . . . . ? C7 C8 C10 C12 177.8(13) . . . . ? C8 C9 C11 C13 0(2) . . . . ? C8 C10 C12 C13 3(2) . . . . ? C10 C12 C13 C11 0(2) . . . . ? C10 C12 C13 C14 176.0(13) . . . . ? C9 C11 C13 C12 -1(2) . . . . ? C9 C11 C13 C14 -177.2(14) . . . . ? C12 C13 C14 N3 -102.6(15) . . . . ? C11 C13 C14 N3 73.7(18) . . . . ? C15 N3 C14 C13 67.1(15) . . . . ? Pd2 N3 C14 C13 -175.0(10) . . . . ? C14 N3 C15 C20 105.7(13) . . . . ? Pd2 N3 C15 C20 -15.3(14) . . . . ? C14 N3 C15 C16 -73.5(15) . . . . ? Pd2 N3 C15 C16 165.5(11) . . . . ? C20 C15 C16 C17 0(2) . . . . ? N3 C15 C16 C17 179.4(14) . . . . ? C15 C16 C17 C18 -1(3) . . . . ? C16 C17 C18 C19 1(3) . . . . ? C17 C18 C19 C20 1(3) . . . . ? C16 C15 C20 C19 1(2) . . . . ? N3 C15 C20 C19 -178.2(12) . . . . ? C16 C15 C20 N4 -174.3(12) . . . . ? N3 C15 C20 N4 6.5(18) . . . . ? C18 C19 C20 C15 -1(2) . . . . ? C18 C19 C20 N4 173.9(14) . . . . ? C21 N4 C20 C15 -122.8(14) . . . . ? Pd2 N4 C20 C15 6.0(14) . . . . ? C21 N4 C20 C19 61.8(17) . . . . ? Pd2 N4 C20 C19 -169.3(11) . . . . ? C20 N4 C21 C22 73.3(17) . . . . ? Pd2 N4 C21 C22 -51.3(15) . . . . ? N4 C21 C22 C23 89.9(15) . . . . ? N4 C21 C22 C24 -87.6(16) . . . . ? C24 C22 C23 C25 0(2) . . . . ? C21 C22 C23 C25 -177.2(11) . . . . ? C23 C22 C24 C26 -2(2) . . . . ? C21 C22 C24 C26 175.4(12) . . . . ? C22 C23 C25 C27 1.6(19) . . . . ? C22 C24 C26 C27 2(2) . . . . ? C23 C25 C27 C26 -1.9(19) . . . . ? C23 C25 C27 C28 178.2(11) . . . . ? C24 C26 C27 C25 0.2(19) . . . . ? C24 C26 C27 C28 -179.9(12) . . . . ? C25 C27 C28 N5 83.2(16) . . . . ? C26 C27 C28 N5 -96.7(15) . . . . ? C29 N5 C28 C27 79.4(14) . . . . ? Pd3 N5 C28 C27 -159.3(11) . . . . ? C28 N5 C29 C34 105.6(11) . . . . ? Pd3 N5 C29 C34 -16.4(10) . . . . ? C28 N5 C29 C30 -73.0(12) . . . . ? Pd3 N5 C29 C30 165.0(9) . . . . ? C34 C29 C30 C31 1(2) . . . . ? N5 C29 C30 C31 179.2(11) . . . . ? C29 C30 C31 C32 -1(2) . . . . ? C30 C31 C32 C33 1(2) . . . . ? C31 C32 C33 C34 0(2) . . . . ? C30 C29 C34 C33 0.2(19) . . . . ? N5 C29 C34 C33 -178.3(10) . . . . ? C30 C29 C34 N6 -174.9(12) . . . . ? N5 C29 C34 N6 6.7(15) . . . . ? C32 C33 C34 C29 -1(2) . . . . ? C32 C33 C34 N6 174.4(12) . . . . ? C35 N6 C34 C29 -127.5(12) . . . . ? Pd3 N6 C34 C29 6.4(13) . . . . ? C35 N6 C34 C33 57.7(15) . . . . ? Pd3 N6 C34 C33 -168.4(10) . . . . ? C34 N6 C35 C36 77.9(16) . . . . ? Pd3 N6 C35 C36 -52.0(15) . . . . ? N6 C35 C36 C37 104.3(14) . . . . ? N6 C35 C36 C38 -78.1(16) . . . . ? C38 C36 C37 C39 0.7(17) . . . . ? C35 C36 C37 C39 178.3(10) . . . . ? C37 C36 C38 C40 -4.1(17) . . . . ? C35 C36 C38 C40 178.2(11) . . . . ? C36 C37 C39 C41 3.0(18) . . . . ? C36 C38 C40 C41 4.0(18) . . . . ? C37 C39 C41 C40 -3.2(18) . . . . ? C37 C39 C41 C42 -179.9(10) . . . . ? C38 C40 C41 C39 -0.4(19) . . . . ? C38 C40 C41 C42 176.1(11) . . . . ? C1 N1 C42 C41 66.6(14) . . . . ? Pd1 N1 C42 C41 -172.3(9) . . . . ? C39 C41 C42 N1 85.4(15) . . . . ? C40 C41 C42 N1 -91.1(15) . . . . ? C84 N7 C43 C48 118.0(15) . . . . ? Pd4 N7 C43 C48 -10.0(17) . . . . ? C84 N7 C43 C44 -66.2(19) . . . . ? Pd4 N7 C43 C44 165.8(13) . . . . ? C48 C43 C44 C45 1(3) . . . . ? N7 C43 C44 C45 -174.9(15) . . . . ? C43 C44 C45 C46 1(3) . . . . ? C44 C45 C46 C47 -1(3) . . . . ? C45 C46 C47 C48 -2(2) . . . . ? C46 C47 C48 C43 4(2) . . . . ? C46 C47 C48 N8 -179.4(14) . . . . ? C44 C43 C48 C47 -3(2) . . . . ? N7 C43 C48 C47 172.6(13) . . . . ? C44 C43 C48 N8 179.9(14) . . . . ? N7 C43 C48 N8 -4(2) . . . . ? C49 N8 C48 C47 77.3(17) . . . . ? Pd4 N8 C48 C47 -160.4(12) . . . . ? C49 N8 C48 C43 -105.9(14) . . . . ? Pd4 N8 C48 C43 16.4(17) . . . . ? C48 N8 C49 C50 -62.1(14) . . . . ? Pd4 N8 C49 C50 176.8(8) . . . . ? N8 C49 C50 C52 102.0(17) . . . . ? N8 C49 C50 C51 -77.0(17) . . . . ? C52 C50 C51 C53 -2(2) . . . . ? C49 C50 C51 C53 177.4(14) . . . . ? C51 C50 C52 C54 -2(2) . . . . ? C49 C50 C52 C54 179.3(13) . . . . ? C50 C51 C53 C55 4(2) . . . . ? C50 C52 C54 C55 3(2) . . . . ? C52 C54 C55 C53 0(2) . . . . ? C52 C54 C55 C56 177.4(14) . . . . ? C51 C53 C55 C54 -3(2) . . . . ? C51 C53 C55 C56 179.2(14) . . . . ? C54 C55 C56 N9 93.5(18) . . . . ? C53 C55 C56 N9 -88.8(18) . . . . ? C57 N9 C56 C55 60.1(18) . . . . ? Pd5 N9 C56 C55 -65.8(16) . . . . ? C56 N9 C57 C62 -118.4(15) . . . . ? Pd5 N9 C57 C62 13.2(16) . . . . ? C56 N9 C57 C58 64(2) . . . . ? Pd5 N9 C57 C58 -164.0(13) . . . . ? C62 C57 C58 C59 2(3) . . . . ? N9 C57 C58 C59 179.0(15) . . . . ? C57 C58 C59 C60 -2(3) . . . . ? C58 C59 C60 C61 4(3) . . . . ? C59 C60 C61 C62 -7(3) . . . . ? C58 C57 C62 N10 179.8(16) . . . . ? N9 C57 C62 N10 3(2) . . . . ? C58 C57 C62 C61 -5(2) . . . . ? N9 C57 C62 C61 178.0(14) . . . . ? C63 N10 C62 C57 108.9(18) . . . . ? Pd5 N10 C62 C57 -16.5(18) . . . . ? C63 N10 C62 C61 -66.1(18) . . . . ? Pd5 N10 C62 C61 168.6(13) . . . . ? C60 C61 C62 C57 7(2) . . . . ? C60 C61 C62 N10 -177.3(15) . . . . ? C62 N10 C63 C64 175.2(15) . . . . ? Pd5 N10 C63 C64 -69.2(18) . . . . ? N10 C63 C64 C65 -86(3) . . . . ? N10 C63 C64 C66 100(2) . . . . ? C66 C64 C65 C67 -11(4) . . . . ? C63 C64 C65 C67 176(2) . . . . ? C65 C64 C66 C68 11(4) . . . . ? C63 C64 C66 C68 -176(3) . . . . ? C64 C65 C67 C69 12(6) . . . . ? C64 C66 C68 C69 -11(5) . . . . ? C65 C67 C69 C68 -11(6) . . . . ? C65 C67 C69 C70 170(3) . . . . ? C66 C68 C69 C67 11(6) . . . . ? C66 C68 C69 C70 -169(3) . . . . ? C67 C69 C70 N11 -83(4) . . . . ? C68 C69 C70 N11 97(4) . . . . ? C71 N11 C70 C69 -92(3) . . . . ? Pd6 N11 C70 C69 41(3) . . . . ? C70 N11 C71 C72 -56(3) . . . . ? Pd6 N11 C71 C72 165.6(17) . . . . ? C70 N11 C71 C76 126(2) . . . . ? Pd6 N11 C71 C76 -13(2) . . . . ? C76 C71 C72 C73 4(3) . . . . ? N11 C71 C72 C73 -175(2) . . . . ? C71 C72 C73 C74 -1(3) . . . . ? C72 C73 C74 C75 -3(3) . . . . ? C73 C74 C75 C76 6(3) . . . . ? C74 C75 C76 C71 -4(2) . . . . ? C74 C75 C76 N12 180(2) . . . . ? C72 C71 C76 C75 -1(3) . . . . ? N11 C71 C76 C75 177(2) . . . . ? C72 C71 C76 N12 176(2) . . . . ? N11 C71 C76 N12 -6(3) . . . . ? C77 N12 C76 C75 76(3) . . . . ? Pd6 N12 C76 C75 -162.4(15) . . . . ? C77 N12 C76 C71 -100(2) . . . . ? Pd6 N12 C76 C71 21(2) . . . . ? C76 N12 C77 C78 -59(3) . . . . ? Pd6 N12 C77 C78 -177.6(19) . . . . ? N12 C77 C78 C79 -90(3) . . . . ? N12 C77 C78 C80 97(2) . . . . ? C80 C78 C79 C81 -4(3) . . . . ? C77 C78 C79 C81 -176.9(17) . . . . ? C79 C78 C80 C82 7(3) . . . . ? C77 C78 C80 C82 179.4(17) . . . . ? C78 C79 C81 C83 0(3) . . . . ? C78 C80 C82 C83 -5(3) . . . . ? C79 C81 C83 C82 2(2) . . . . ? C79 C81 C83 C84 -176.8(15) . . . . ? C80 C82 C83 C81 1(2) . . . . ? C80 C82 C83 C84 179.8(14) . . . . ? C81 C83 C84 N7 -88.7(18) . . . . ? C82 C83 C84 N7 92.5(16) . . . . ? C43 N7 C84 C83 -79.0(16) . . . . ? Pd4 N7 C84 C83 45.6(16) . . . . ? C126 N13 C85 C90 -104.7(12) . . . . ? Pd7 N13 C85 C90 19.8(12) . . . . ? C126 N13 C85 C86 78.0(13) . . . . ? Pd7 N13 C85 C86 -157.5(9) . . . . ? C90 C85 C86 C87 3.2(19) . . . . ? N13 C85 C86 C87 -179.6(11) . . . . ? C85 C86 C87 C88 3(2) . . . . ? C86 C87 C88 C89 -6(2) . . . . ? C87 C88 C89 C90 3(2) . . . . ? C86 C85 C90 C89 -6.7(18) . . . . ? N13 C85 C90 C89 176.0(10) . . . . ? C86 C85 C90 N14 169.2(10) . . . . ? N13 C85 C90 N14 -8.1(16) . . . . ? C88 C89 C90 C85 3.5(19) . . . . ? C88 C89 C90 N14 -172.3(11) . . . . ? C91 N14 C90 C85 122.3(13) . . . . ? Pd7 N14 C90 C85 -8.1(12) . . . . ? C91 N14 C90 C89 -61.8(15) . . . . ? Pd7 N14 C90 C89 167.8(10) . . . . ? C90 N14 C91 C92 -72.4(16) . . . . ? Pd7 N14 C91 C92 53.6(14) . . . . ? N14 C91 C92 C93 -97.8(14) . . . . ? N14 C91 C92 C94 80.0(17) . . . . ? C94 C92 C93 C95 -1(2) . . . . ? C91 C92 C93 C95 176.8(13) . . . . ? C93 C92 C94 C96 -0.1(19) . . . . ? C91 C92 C94 C96 -177.8(12) . . . . ? C92 C93 C95 C97 1(2) . . . . ? C92 C94 C96 C97 1(2) . . . . ? C94 C96 C97 C95 -2(2) . . . . ? C94 C96 C97 C98 -177.8(12) . . . . ? C93 C95 C97 C96 0(2) . . . . ? C93 C95 C97 C98 176.9(12) . . . . ? C99 N15 C98 C97 -60.5(15) . . . . ? Pd8 N15 C98 C97 176.7(9) . . . . ? C96 C97 C98 N15 95.8(15) . . . . ? C95 C97 C98 N15 -80.5(16) . . . . ? C98 N15 C99 C104 -108.5(14) . . . . ? Pd8 N15 C99 C104 14.7(15) . . . . ? C98 N15 C99 C100 74.3(16) . . . . ? Pd8 N15 C99 C100 -162.5(11) . . . . ? C104 C99 C100 C101 2(2) . . . . ? N15 C99 C100 C101 179.6(14) . . . . ? C99 C100 C101 C102 4(3) . . . . ? C100 C101 C102 C103 -9(3) . . . . ? C101 C102 C103 C104 8(2) . . . . ? C100 C99 C104 C103 -4(2) . . . . ? N15 C99 C104 C103 178.8(13) . . . . ? C100 C99 C104 N16 171.5(12) . . . . ? N15 C99 C104 N16 -5.8(18) . . . . ? C102 C103 C104 C99 -1(2) . . . . ? C102 C103 C104 N16 -176.4(13) . . . . ? C105 N16 C104 C99 122.1(13) . . . . ? Pd8 N16 C104 C99 -6.4(14) . . . . ? C105 N16 C104 C103 -62.3(16) . . . . ? Pd8 N16 C104 C103 169.1(11) . . . . ? C104 N16 C105 C106 -76.1(15) . . . . ? Pd8 N16 C105 C106 47.9(14) . . . . ? N16 C105 C106 C107 -92.7(15) . . . . ? N16 C105 C106 C108 87.4(16) . . . . ? C108 C106 C107 C109 1.9(19) . . . . ? C105 C106 C107 C109 -178.0(12) . . . . ? C107 C106 C108 C110 -1(2) . . . . ? C105 C106 C108 C110 178.5(13) . . . . ? C106 C107 C109 C111 0(2) . . . . ? C106 C108 C110 C111 -1(2) . . . . ? C107 C109 C111 C110 -3(2) . . . . ? C107 C109 C111 C112 -179.8(12) . . . . ? C108 C110 C111 C109 3(2) . . . . ? C108 C110 C111 C112 -179.8(13) . . . . ? C109 C111 C112 N17 -84.4(17) . . . . ? C110 C111 C112 N17 98.7(16) . . . . ? C113 N17 C112 C111 -77.4(14) . . . . ? Pd9 N17 C112 C111 162.9(11) . . . . ? C112 N17 C113 C118 -105.3(12) . . . . ? Pd9 N17 C113 C118 14.2(11) . . . . ? C112 N17 C113 C114 76.0(13) . . . . ? Pd9 N17 C113 C114 -164.4(9) . . . . ? C118 C113 C114 C115 3(2) . . . . ? N17 C113 C114 C115 -178.8(11) . . . . ? C113 C114 C115 C116 -3(2) . . . . ? C114 C115 C116 C117 3(2) . . . . ? C115 C116 C117 C118 -2(2) . . . . ? C114 C113 C118 C117 -2(2) . . . . ? N17 C113 C118 C117 179.4(10) . . . . ? C114 C113 C118 N18 173.9(12) . . . . ? N17 C113 C118 N18 -4.5(15) . . . . ? C116 C117 C118 C113 2(2) . . . . ? C116 C117 C118 N18 -174.5(13) . . . . ? C119 N18 C118 C113 126.8(13) . . . . ? Pd9 N18 C118 C113 -8.1(14) . . . . ? C119 N18 C118 C117 -57.5(16) . . . . ? Pd9 N18 C118 C117 167.6(10) . . . . ? C118 N18 C119 C120 -76.4(16) . . . . ? Pd9 N18 C119 C120 53.6(16) . . . . ? N18 C119 C120 C122 79.8(18) . . . . ? N18 C119 C120 C121 -98.7(14) . . . . ? C122 C120 C121 C123 2.9(18) . . . . ? C119 C120 C121 C123 -178.6(11) . . . . ? C121 C120 C122 C124 1.2(19) . . . . ? C119 C120 C122 C124 -177.2(12) . . . . ? C120 C121 C123 C125 -4.6(18) . . . . ? C120 C122 C124 C125 -3.5(19) . . . . ? C121 C123 C125 C124 2.3(19) . . . . ? C121 C123 C125 C126 -179.4(11) . . . . ? C122 C124 C125 C123 1.7(19) . . . . ? C122 C124 C125 C126 -176.5(11) . . . . ? C123 C125 C126 N13 -84.7(15) . . . . ? C124 C125 C126 N13 93.6(14) . . . . ? C85 N13 C126 C125 -67.4(14) . . . . ? Pd7 N13 C126 C125 171.2(9) . . . . ? N24 Pd12 N23 C155 -17.7(17) . . . . ? Cl23 Pd12 N23 C155 160.7(16) . . . . ? N24 Pd12 N23 C154 121.3(19) . . . . ? Cl23 Pd12 N23 C154 -60.3(18) . . . . ? C168 N19 C127 C128 62(2) . . . . ? Pd10 N19 C127 C128 -166.5(14) . . . . ? C168 N19 C127 C132 -121.2(14) . . . . ? Pd10 N19 C127 C132 10.0(17) . . . . ? C132 C127 C128 C129 -5(3) . . . . ? N19 C127 C128 C129 171.3(16) . . . . ? C127 C128 C129 C130 5(3) . . . . ? C128 C129 C130 C131 -2(3) . . . . ? C129 C130 C131 C132 0(2) . . . . ? C128 C127 C132 N20 -179.0(15) . . . . ? N19 C127 C132 N20 4(2) . . . . ? C128 C127 C132 C131 3(2) . . . . ? N19 C127 C132 C131 -173.8(13) . . . . ? C133 N20 C132 C127 105.3(15) . . . . ? Pd10 N20 C132 C127 -16.4(17) . . . . ? C133 N20 C132 C131 -76.4(17) . . . . ? Pd10 N20 C132 C131 161.8(12) . . . . ? C130 C131 C132 C127 0(2) . . . . ? C130 C131 C132 N20 -178.6(14) . . . . ? C132 N20 C133 C134 62.6(15) . . . . ? Pd10 N20 C133 C134 -175.1(9) . . . . ? N20 C133 C134 C135 80.8(17) . . . . ? N20 C133 C134 C136 -100.4(16) . . . . ? C136 C134 C135 C137 2(3) . . . . ? C133 C134 C135 C137 -178.8(14) . . . . ? C135 C134 C136 C138 -1(2) . . . . ? C133 C134 C136 C138 -179.5(13) . . . . ? C134 C135 C137 C139 -2(3) . . . . ? C134 C136 C138 C139 -1(2) . . . . ? C136 C138 C139 C137 1(2) . . . . ? C136 C138 C139 C140 -176.7(13) . . . . ? C135 C137 C139 C138 1(2) . . . . ? C135 C137 C139 C140 178.0(15) . . . . ? C141 N21 C140 C139 -55(2) . . . . ? Pd11 N21 C140 C139 78.4(15) . . . . ? C138 C139 C140 N21 -100.6(16) . . . . ? C137 C139 C140 N21 82.3(19) . . . . ? C140 N21 C141 C146 119.1(17) . . . . ? Pd11 N21 C141 C146 -16.6(19) . . . . ? C140 N21 C141 C142 -61(2) . . . . ? Pd11 N21 C141 C142 163.5(14) . . . . ? C146 C141 C142 C143 -3(3) . . . . ? N21 C141 C142 C143 176.8(16) . . . . ? C141 C142 C143 C144 4(3) . . . . ? C142 C143 C144 C145 -4(3) . . . . ? C143 C144 C145 C146 3(3) . . . . ? C147 N22 C146 C141 -107(2) . . . . ? Pd11 N22 C146 C141 18(2) . . . . ? C147 N22 C146 C145 69(2) . . . . ? Pd11 N22 C146 C145 -166.0(14) . . . . ? N21 C141 C146 N22 -2(3) . . . . ? C142 C141 C146 N22 178.0(17) . . . . ? N21 C141 C146 C145 -178.0(15) . . . . ? C142 C141 C146 C145 2(3) . . . . ? C144 C145 C146 N22 -178.0(17) . . . . ? C144 C145 C146 C141 -2(3) . . . . ? C146 N22 C147 C148 -165(2) . . . . ? Pd11 N22 C147 C148 70(2) . . . . ? N22 C147 C148 C149 64(3) . . . . ? N22 C147 C148 C150 -106(3) . . . . ? C147 C148 C149 C151 -175.7(14) . . . . ? C150 C148 C149 C151 -5(2) . . . . ? C147 C148 C150 C152 177.4(16) . . . . ? C149 C148 C150 C152 6(2) . . . . ? C148 C149 C151 C153 2(2) . . . . ? C148 C150 C152 C153 -4(3) . . . . ? C149 C151 C153 C152 0(3) . . . . ? C149 C151 C153 C154 -178.8(12) . . . . ? C150 C152 C153 C151 1(3) . . . . ? C150 C152 C153 C154 179.7(14) . . . . ? C155 N23 C154 C153 95(2) . . . . ? Pd12 N23 C154 C153 -49(3) . . . . ? C151 C153 C154 N23 86(2) . . . . ? C152 C153 C154 N23 -93(2) . . . . ? C154 N23 C155 C156 59(3) . . . . ? Pd12 N23 C155 C156 -156.2(19) . . . . ? C154 N23 C155 C160 -133.1(19) . . . . ? Pd12 N23 C155 C160 11(2) . . . . ? C160 C155 C156 C157 3(3) . . . . ? N23 C155 C156 C157 169(3) . . . . ? C155 C156 C157 C158 -4(3) . . . . ? C156 C157 C158 C159 3(3) . . . . ? C157 C158 C159 C160 -1(3) . . . . ? C156 C155 C160 C159 -1(3) . . . . ? N23 C155 C160 C159 -170(2) . . . . ? C156 C155 C160 N24 175(2) . . . . ? N23 C155 C160 N24 6(3) . . . . ? C158 C159 C160 C155 0(3) . . . . ? C158 C159 C160 N24 -176(2) . . . . ? C161 N24 C160 C155 94(2) . . . . ? Pd12 N24 C160 C155 -17(2) . . . . ? C161 N24 C160 C159 -91(2) . . . . ? Pd12 N24 C160 C159 158.4(15) . . . . ? C160 N24 C161 C162 68(3) . . . . ? Pd12 N24 C161 C162 176(2) . . . . ? N24 C161 C162 C163 72(3) . . . . ? N24 C161 C162 C164 -97(3) . . . . ? C164 C162 C163 C165 -9(4) . . . . ? C161 C162 C163 C165 -178.6(19) . . . . ? C163 C162 C164 C166 7(3) . . . . ? C161 C162 C164 C166 176.5(16) . . . . ? C162 C163 C165 C167 6(3) . . . . ? C162 C164 C166 C167 -1(3) . . . . ? C164 C166 C167 C165 -2(3) . . . . ? C164 C166 C167 C168 -179.5(14) . . . . ? C163 C165 C167 C166 0(3) . . . . ? C163 C165 C167 C168 177.7(16) . . . . ? C127 N19 C168 C167 77.6(17) . . . . ? Pd10 N19 C168 C167 -49.7(16) . . . . ? C166 C167 C168 N19 -93.9(18) . . . . ? C165 C167 C168 N19 88.3(19) . . . . ? C6R C1R C2R C3R -1(4) . . . . ? C7R C1R C2R C3R 177(3) . . . . ? C1R C2R C3R C4R 6(5) . . . . ? C1R C2R C3R Cl1R -177(2) . . . . ? C2R C3R C4R C5R -8(5) . . . . ? Cl1R C3R C4R C5R 175(2) . . . . ? C3R C4R C5R C6R 6(5) . . . . ? C4R C5R C6R C1R -1(5) . . . . ? C2R C1R C6R C5R -2(4) . . . . ? C7R C1R C6R C5R -179(3) . . . . ? C6R C1R C7R O1R 67(4) . . . . ? C2R C1R C7R O1R -110(3) . . . . ? C6R C1R C7R C8R -54(4) . . . . ? C2R C1R C7R C8R 129(3) . . . . ? C14R C9R C10R C11R 1(3) . . . . ? C9R C10R C11R C12R -1(3) . . . . ? C9R C10R C11R C14Q -179(5) . . . . ? C10R C11R C12R C13R 0(3) . . . . ? C14Q C11R C12R C13R 179(4) . . . . ? C11R C12R C13R C14R 0(3) . . . . ? C12R C13R C14R C9R 0(3) . . . . ? C10R C9R C14R C13R -1(3) . . . . ? C22R C17R C18R C19R 0.3(15) . . . . ? C23R C17R C18R C19R 179.9(8) . . . . ? C17R C18R C19R C20R -0.2(15) . . . . ? C17R C18R C19R Cl3R 179.8(7) . . . . ? C18R C19R C20R C21R 0.0(15) . . . . ? Cl3R C19R C20R C21R -179.9(6) . . . . ? C19R C20R C21R C22R 0.0(12) . . . . ? C18R C17R C22R C21R -0.3(15) . . . . ? C23R C17R C22R C21R -179.9(7) . . . . ? C20R C21R C22R C17R 0.1(12) . . . . ? C22R C17R C23R O3R 156(6) . . . . ? C18R C17R C23R O3R -24(6) . . . . ? C6G C1G C2G O2G 178.9(16) . . . . ? C7G C1G C2G O2G -7(2) . . . . ? C6G C1G C2G C3G 0.0 . . . . ? C7G C1G C2G C3G 174(2) . . . . ? O2G C2G C3G C4G -178.9(16) . . . . ? C1G C2G C3G C4G 0.0 . . . . ? C2G C3G C4G C5G 0.0 . . . . ? C3G C4G C5G C6G 0.0 . . . . ? C4G C5G C6G C1G 0.0 . . . . ? C2G C1G C6G C5G 0.0 . . . . ? C7G C1G C6G C5G -174(2) . . . . ? C2G C1G C7G O1G 11(4) . . . . ? C6G C1G C7G O1G -175(3) . . . . ? C2G C1G C7G C8G 178.7(19) . . . . ? C6G C1G C7G C8G -7(3) . . . . ?