#------------------------------------------------------------------------------ #$Date: 2020-04-10 05:18:21 +0300 (Fri, 10 Apr 2020) $ #$Revision: 250581 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557771.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_1557771 loop_ _publ_author_name 'Tashiro, Shohei' 'Umeki, Tsutomu' 'Kubota, Ryoh' 'Shionoya, Mitsuhiko' _publ_section_title ; Face-selective adsorption of a prochiral compound on the chiral pore-surface of metal-macrocycle framework (MMF) directed towards stereoselective reactions ; _journal_name_full 'Faraday Discussions' _journal_paper_doi 10.1039/D0FD00019A _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_moiety '2(C42 H42 Cl6 N6 Pd3), 1(C10 H16), 3(O)' _chemical_formula_sum 'C94 H100 Cl12 N12 O3 Pd6' _chemical_formula_weight 2509.74 _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 91.9145(7) _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 14.2257(3) _cell_length_b 50.2552(9) _cell_length_c 19.5481(4) _cell_measurement_reflns_used 79688 _cell_measurement_temperature 103 _cell_measurement_theta_max 27.51 _cell_measurement_theta_min 3.00 _cell_volume 13967.4(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 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 103 _diffrn_detector_area_resol_mean 10.000 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.996 _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 0.0729 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 65 _diffrn_reflns_limit_k_min -65 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 138545 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.484 _diffrn_reflns_theta_min 2.993 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.025 _exptl_absorpt_correction_T_max 0.940 _exptl_absorpt_correction_T_min 0.243 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.193 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 5008.00 _exptl_crystal_size_max 0.480 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.060 _refine_diff_density_max 1.79 _refine_diff_density_min -1.24 _refine_ls_abs_structure_details ; Flack x determined using 11297 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.021(13) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 2153 _refine_ls_number_reflns 63049 _refine_ls_number_restraints 124 _refine_ls_R_factor_all 0.1503 _refine_ls_R_factor_gt 0.0870 _refine_ls_shift/su_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1534P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2320 _refine_ls_wR_factor_ref 0.2749 _reflns_Friedel_coverage 0.953 _reflns_Friedel_fraction_full 0.991 _reflns_Friedel_fraction_max 0.971 _reflns_number_gt 34448 _reflns_number_total 63049 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d0fd00019a1.cif _cod_data_source_block pinene@MMF _cod_database_code 1557771 _shelx_res_file ; TITL 130808-2 shelxl.res created by SHELXL-2017/1 at 13:56:31 on 23-Aug-2017 CELL 0.71075 14.22567 50.25515 19.54808 90.000 91.915 90.000 ZERR 4 0.00026 0.00091 0.00042 0.000 0.001 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H N PD CL O UNIT 376 400 48 24 48 12 SHEL 8.147145 0.769625 L.S. 10 FMAP 2 PLAN -200 WPDB -2 BOND $H CONF LIST 4 TEMP -170.0 ACTA SIZE 0.480 0.180 0.060 SIMU 0.01 0.01 C57 > C62 DELU 0.01 0.01 C57 > C62 SIMU 0.01 0.01 C141 > C146 DELU 0.01 0.01 C141 > C146 REM HTAB HTAB WGHT 0.153400 FVAR 0.16044 PD1 4 0.766460 0.678617 0.610597 11.00000 0.02235 0.09732 = 0.04745 -0.00125 0.00706 0.00359 PD2 4 0.588662 0.680132 1.060525 11.00000 0.03719 0.10579 = 0.04859 0.00586 0.00769 0.00669 PD3 4 0.159158 0.712681 0.745049 11.00000 0.02825 0.10111 = 0.05137 0.00117 0.00765 0.00236 CL1 5 0.746088 0.724435 0.611538 11.00000 0.03325 0.09366 = 0.05979 -0.00443 0.00735 0.00346 CL2 5 0.927269 0.681293 0.599099 11.00000 0.02241 0.10364 = 0.05975 0.00382 0.00533 0.00501 CL3 5 0.642384 0.720740 1.024850 11.00000 0.04265 0.11200 = 0.06856 0.01293 0.00958 0.00703 CL4 5 0.512518 0.699046 1.150994 11.00000 0.04305 0.11110 = 0.05595 -0.00353 0.00740 0.00342 CL5 5 0.201627 0.745124 0.823652 11.00000 0.03838 0.12115 = 0.06675 -0.01165 0.01349 -0.00385 CL6 5 0.128378 0.743216 0.659940 11.00000 0.06122 0.10185 = 0.06377 0.00847 0.01174 0.01230 N1 3 0.625790 0.672583 0.604861 11.00000 0.03802 0.08229 = 0.05132 -0.00665 0.00735 -0.01120 AFIX 13 H1N 2 0.599570 0.684158 0.567239 11.00000 -1.20000 AFIX 0 N2 3 0.776363 0.638005 0.618666 11.00000 0.02673 0.09758 = 0.03960 0.00060 0.01069 -0.00203 AFIX 13 H2N 2 0.821878 0.632350 0.583583 11.00000 -1.20000 AFIX 0 N3 3 0.657838 0.660971 0.983552 11.00000 0.03192 0.12867 = 0.04461 0.01657 0.01539 0.01466 AFIX 13 H3N 2 0.723976 0.667706 0.983386 11.00000 -1.20000 AFIX 0 N4 3 0.546868 0.642010 1.085302 11.00000 0.04464 0.11898 = 0.04479 0.01987 0.00473 0.01206 AFIX 13 H4N 2 0.566909 0.639222 1.134297 11.00000 -1.20000 AFIX 0 N5 3 0.190425 0.683012 0.814918 11.00000 0.04099 0.11066 = 0.04741 0.01068 0.00862 0.00337 AFIX 13 H5N 2 0.164382 0.688103 0.859966 11.00000 -1.20000 AFIX 0 N6 3 0.119577 0.681944 0.683963 11.00000 0.01862 0.09550 = 0.04798 0.00595 0.00261 0.00213 AFIX 13 H6N 2 0.052975 0.685872 0.669366 11.00000 -1.20000 AFIX 0 C1 1 0.610647 0.646126 0.584921 11.00000 0.02282 0.18426 = 0.03617 0.01120 0.01332 0.00321 C2 1 0.526331 0.636112 0.553206 11.00000 0.03221 0.09254 = 0.05995 0.00522 -0.00242 -0.00530 AFIX 43 H2 2 0.475272 0.647890 0.543850 11.00000 -1.20000 AFIX 0 C3 1 0.517567 0.609899 0.536014 11.00000 0.05008 0.13827 = 0.05892 0.01242 0.00332 -0.00994 AFIX 43 H3 2 0.461702 0.603733 0.513219 11.00000 -1.20000 AFIX 0 C4 1 0.588030 0.592708 0.551300 11.00000 0.05721 0.10859 = 0.05993 0.00145 0.00421 -0.01212 AFIX 43 H4 2 0.577066 0.574471 0.541030 11.00000 -1.20000 AFIX 0 C5 1 0.674177 0.599223 0.580379 11.00000 0.05493 0.09678 = 0.05293 0.00310 0.01140 -0.01963 AFIX 43 H5 2 0.722840 0.586587 0.588906 11.00000 -1.20000 AFIX 0 C6 1 0.683397 0.626369 0.596294 11.00000 0.02595 0.10783 = 0.05874 0.01129 0.00541 -0.00304 C7 1 0.814065 0.627469 0.684995 11.00000 0.03804 0.10022 = 0.05685 -0.00497 0.01171 0.00370 AFIX 23 H7A 2 0.810383 0.607798 0.684504 11.00000 -1.20000 H7B 2 0.881089 0.632531 0.690996 11.00000 -1.20000 AFIX 0 C8 1 0.762031 0.637663 0.742386 11.00000 0.03626 0.09851 = 0.03997 0.00689 0.01125 0.00980 C9 1 0.791331 0.660400 0.777865 11.00000 0.02516 0.09913 = 0.06751 0.01721 0.01202 -0.00434 AFIX 43 H9 2 0.846137 0.669349 0.763594 11.00000 -1.20000 AFIX 0 C10 1 0.682812 0.624577 0.765285 11.00000 0.03806 0.10868 = 0.06553 0.00455 0.00365 0.00729 AFIX 43 H10 2 0.662907 0.608820 0.742192 11.00000 -1.20000 AFIX 0 C11 1 0.743836 0.670648 0.833462 11.00000 0.04541 0.11213 = 0.05611 0.00245 0.01383 -0.01114 AFIX 43 H11 2 0.766234 0.686231 0.856176 11.00000 -1.20000 AFIX 0 C12 1 0.630837 0.633372 0.820518 11.00000 0.04684 0.12217 = 0.04914 0.00742 0.02109 0.00797 AFIX 43 H12 2 0.577034 0.623942 0.834788 11.00000 -1.20000 AFIX 0 C13 1 0.662845 0.657745 0.855460 11.00000 0.04012 0.08409 = 0.06155 0.00540 0.00895 0.00375 C14 1 0.608482 0.668455 0.914902 11.00000 0.04731 0.11054 = 0.02483 0.01478 0.01197 -0.00724 AFIX 23 H14A 2 0.543992 0.661026 0.913073 11.00000 -1.20000 H14B 2 0.603637 0.688059 0.911260 11.00000 -1.20000 AFIX 0 C15 1 0.660103 0.633409 1.000288 11.00000 0.04231 0.07305 = 0.05139 -0.01013 -0.01020 0.00025 C16 1 0.727956 0.616209 0.966003 11.00000 0.05586 0.09276 = 0.06861 -0.00030 -0.00774 0.01366 AFIX 43 H16 2 0.773051 0.623191 0.936053 11.00000 -1.20000 AFIX 0 C17 1 0.722167 0.589678 0.979823 11.00000 0.07817 0.10954 = 0.07144 -0.00821 -0.00159 0.02502 AFIX 43 H17 2 0.764328 0.578022 0.957969 11.00000 -1.20000 AFIX 0 C18 1 0.658582 0.578752 1.023744 11.00000 0.07761 0.14231 = 0.04921 -0.00947 0.00718 -0.00220 AFIX 43 H18 2 0.654604 0.560081 1.030682 11.00000 -1.20000 AFIX 0 C19 1 0.601385 0.596218 1.056894 11.00000 0.06086 0.10136 = 0.05126 -0.00363 0.00191 -0.01341 AFIX 43 H19 2 0.558676 0.589371 1.088826 11.00000 -1.20000 AFIX 0 C20 1 0.603582 0.623862 1.045401 11.00000 0.03037 0.11713 = 0.04355 0.00157 -0.00509 0.01601 C21 1 0.444032 0.637024 1.081040 11.00000 0.04984 0.11403 = 0.05591 0.01319 0.00818 0.01224 AFIX 23 H21A 2 0.414022 0.645466 1.120527 11.00000 -1.20000 H21B 2 0.432102 0.617639 1.083149 11.00000 -1.20000 AFIX 0 C22 1 0.401586 0.648040 1.015699 11.00000 0.04093 0.11767 = 0.04376 -0.00022 0.01414 0.01078 C23 1 0.372382 0.673635 1.009956 11.00000 0.04199 0.08737 = 0.05216 -0.00596 0.01723 -0.00260 AFIX 43 H23 2 0.377331 0.684630 1.049443 11.00000 -1.20000 AFIX 0 C24 1 0.391283 0.632663 0.957786 11.00000 0.03639 0.10600 = 0.12163 0.03601 0.01193 0.01763 AFIX 43 H24 2 0.411063 0.614613 0.959432 11.00000 -1.20000 AFIX 0 C25 1 0.335502 0.684779 0.949508 11.00000 0.03578 0.10107 = 0.04712 -0.00199 0.00986 0.00813 AFIX 43 H25 2 0.315908 0.702848 0.948145 11.00000 -1.20000 AFIX 0 C26 1 0.353582 0.642549 0.898191 11.00000 0.04511 0.08161 = 0.07156 -0.00164 -0.01026 0.00658 AFIX 43 H26 2 0.344459 0.631097 0.859878 11.00000 -1.20000 AFIX 0 C27 1 0.328117 0.669308 0.892596 11.00000 0.03063 0.09849 = 0.08054 -0.01257 0.00733 0.01119 C28 1 0.294870 0.681144 0.822950 11.00000 0.03554 0.10408 = 0.08274 0.00643 0.00154 -0.01257 AFIX 23 H28A 2 0.322176 0.699142 0.818180 11.00000 -1.20000 H28B 2 0.318863 0.669923 0.785742 11.00000 -1.20000 AFIX 0 C29 1 0.142123 0.657599 0.789944 11.00000 0.01636 0.10362 = 0.03049 0.02155 0.00750 0.00500 C30 1 0.133963 0.637133 0.835382 11.00000 0.03919 0.13307 = 0.06755 0.01327 0.01738 0.00337 AFIX 43 H30 2 0.152914 0.638922 0.882218 11.00000 -1.20000 AFIX 0 C31 1 0.095223 0.612812 0.808464 11.00000 0.05291 0.11164 = 0.08087 0.03279 0.01346 0.00988 AFIX 43 H31 2 0.087846 0.597724 0.837067 11.00000 -1.20000 AFIX 0 C32 1 0.068371 0.611873 0.738457 11.00000 0.04498 0.07418 = 0.06972 -0.00782 0.00761 0.00074 AFIX 43 H32 2 0.043806 0.595858 0.719221 11.00000 -1.20000 AFIX 0 C33 1 0.077369 0.633664 0.698429 11.00000 0.04108 0.09546 = 0.05691 -0.00547 0.00608 0.00719 AFIX 43 H33 2 0.057257 0.632537 0.651686 11.00000 -1.20000 AFIX 0 C34 1 0.115149 0.657928 0.722824 11.00000 0.02195 0.12393 = 0.06155 -0.00648 0.00602 0.01301 C35 1 0.171852 0.678859 0.617371 11.00000 0.03447 0.06471 = 0.04313 0.00299 0.01543 0.00015 AFIX 23 H35A 2 0.153130 0.661964 0.594717 11.00000 -1.20000 H35B 2 0.154933 0.693685 0.585965 11.00000 -1.20000 AFIX 0 C36 1 0.275601 0.678900 0.632119 11.00000 0.03486 0.10860 = 0.04105 -0.00105 0.01347 -0.00270 C37 1 0.329599 0.700847 0.618717 11.00000 0.04634 0.10195 = 0.03078 0.00521 -0.00607 -0.00031 AFIX 43 H37 2 0.301407 0.716643 0.600938 11.00000 -1.20000 AFIX 0 C38 1 0.324780 0.655276 0.657407 11.00000 0.04462 0.09019 = 0.05495 0.00640 0.00423 -0.00237 AFIX 43 H38 2 0.292296 0.638904 0.662292 11.00000 -1.20000 AFIX 0 C39 1 0.424819 0.699555 0.631439 11.00000 0.03556 0.11299 = 0.04528 0.00521 0.01847 0.01179 AFIX 43 H39 2 0.461583 0.714326 0.618021 11.00000 -1.20000 AFIX 0 C40 1 0.417793 0.657129 0.673817 11.00000 0.02507 0.11614 = 0.05408 0.02181 0.00841 -0.00463 AFIX 43 H40 2 0.448100 0.642312 0.695163 11.00000 -1.20000 AFIX 0 C41 1 0.469745 0.679090 0.661275 11.00000 0.03468 0.08085 = 0.05081 0.00384 0.00359 0.00437 C42 1 0.575836 0.679908 0.669404 11.00000 0.02241 0.12619 = 0.03908 0.00940 0.01151 0.00748 AFIX 23 H42A 2 0.595981 0.667498 0.706396 11.00000 -1.20000 H42B 2 0.595290 0.698054 0.683606 11.00000 -1.20000 AFIX 0 PD4 4 0.476706 0.771809 0.602419 11.00000 0.02947 0.09416 = 0.06524 -0.00195 0.00719 0.00482 PD5 4 1.018474 0.853497 0.841968 11.00000 0.06246 0.09365 = 0.12640 0.01021 -0.00301 -0.01206 PD6 4 0.558620 0.948457 0.723153 11.00000 0.07584 0.09185 = 0.14315 0.00773 0.01864 0.01532 CL7 5 0.336016 0.771069 0.541462 11.00000 0.03319 0.10778 = 0.08305 -0.00537 -0.00014 0.00692 CL8 5 0.563733 0.780505 0.508008 11.00000 0.04362 0.10553 = 0.06067 0.00081 0.00736 0.01122 CL9 5 1.085133 0.837219 0.942449 11.00000 0.12350 CL10 5 0.979021 0.892855 0.891622 11.00000 0.09834 0.11634 = 0.10500 0.00823 0.01222 -0.01448 CL11 5 0.647414 0.986832 0.723436 11.00000 0.06154 0.09596 = 0.20847 0.01677 0.01878 0.01138 CL12 5 0.546045 0.948172 0.606051 11.00000 0.20169 0.12008 = 0.13268 0.02399 0.02736 0.00737 N7 3 0.411661 0.765462 0.691655 11.00000 0.04276 0.07772 = 0.07350 0.01133 0.00096 0.00284 AFIX 13 H7N 2 0.367640 0.750163 0.683884 11.00000 -1.20000 AFIX 0 N8 3 0.597477 0.770747 0.661745 11.00000 0.03101 0.08164 = 0.06939 -0.00077 0.00951 -0.00008 AFIX 13 H8N 2 0.644099 0.759215 0.638628 11.00000 -1.20000 AFIX 0 N9 3 1.059303 0.820145 0.793417 11.00000 0.03926 0.09762 = 0.12837 0.01523 -0.01709 -0.02008 AFIX 13 H9N 2 1.124583 0.816936 0.812167 11.00000 -1.20000 AFIX 0 N10 3 0.969914 0.866021 0.746435 11.00000 0.05795 0.05368 = 0.16609 0.01939 0.00219 -0.00640 AFIX 13 H10N 2 0.990754 0.884819 0.739765 11.00000 -1.20000 AFIX 0 N11 3 0.552336 0.947787 0.827184 11.00000 0.08517 0.07300 = 0.14669 -0.00084 0.04440 0.01564 AFIX 13 H11N 2 0.526725 0.965472 0.840805 11.00000 -1.20000 AFIX 0 N12 3 0.483487 0.913977 0.729544 11.00000 0.07822 0.12158 = 0.10378 -0.00019 0.01757 0.04057 AFIX 13 H12N 2 0.428988 0.914901 0.695968 11.00000 -1.20000 AFIX 0 C43 1 0.483105 0.756861 0.744336 11.00000 0.02517 0.09649 = 0.06292 -0.00775 0.01158 -0.00866 C44 1 0.460071 0.746803 0.805885 11.00000 0.04164 0.10640 = 0.06728 -0.00278 0.01449 -0.00321 AFIX 43 H44 2 0.395959 0.746590 0.818007 11.00000 -1.20000 AFIX 0 C45 1 0.526885 0.736963 0.850911 11.00000 0.04329 0.09782 = 0.06369 0.00950 0.01395 0.00102 AFIX 43 H45 2 0.509694 0.729367 0.893203 11.00000 -1.20000 AFIX 0 C46 1 0.620953 0.738343 0.833257 11.00000 0.06858 0.09826 = 0.04422 0.01004 0.00975 0.00309 AFIX 43 H46 2 0.668818 0.732267 0.864518 11.00000 -1.20000 AFIX 0 C47 1 0.644005 0.748160 0.772655 11.00000 0.02873 0.08504 = 0.07770 0.00565 -0.00244 -0.00173 AFIX 43 H47 2 0.707804 0.748337 0.759772 11.00000 -1.20000 AFIX 0 C48 1 0.574236 0.758076 0.728745 11.00000 0.03102 0.08166 = 0.06777 0.01233 0.00667 0.00595 C49 1 0.637705 0.797369 0.669930 11.00000 0.04089 0.10219 = 0.07468 0.00323 0.02108 0.00841 AFIX 23 H49A 2 0.593328 0.808353 0.695792 11.00000 -1.20000 H49B 2 0.642281 0.805424 0.623943 11.00000 -1.20000 AFIX 0 C50 1 0.734157 0.799053 0.706027 11.00000 0.04114 0.08107 = 0.05589 0.00765 0.00986 0.00873 C51 1 0.809873 0.791385 0.668065 11.00000 0.03574 0.10551 = 0.07853 -0.00054 0.00418 0.00104 AFIX 43 H51 2 0.801431 0.787050 0.620956 11.00000 -1.20000 AFIX 0 C52 1 0.745556 0.804056 0.775454 11.00000 0.04029 0.09680 = 0.08268 0.01814 0.00539 0.01662 AFIX 43 H52 2 0.692858 0.808312 0.801974 11.00000 -1.20000 AFIX 0 C53 1 0.902135 0.790076 0.701310 11.00000 0.03777 0.09910 = 0.09976 -0.01762 0.00923 -0.00941 AFIX 43 H53 2 0.954961 0.784742 0.676185 11.00000 -1.20000 AFIX 0 C54 1 0.835058 0.802764 0.805753 11.00000 0.07309 0.09348 = 0.05846 -0.00284 -0.01624 -0.00793 AFIX 43 H54 2 0.843320 0.806277 0.853326 11.00000 -1.20000 AFIX 0 C55 1 0.912791 0.796428 0.767791 11.00000 0.03499 0.06262 = 0.10595 -0.00852 -0.02071 0.01162 C56 1 1.012878 0.794455 0.800661 11.00000 0.08460 0.08506 = 0.12221 0.01206 -0.02612 -0.00416 AFIX 23 H56A 2 1.009356 0.789771 0.849701 11.00000 -1.20000 H56B 2 1.049046 0.780427 0.777618 11.00000 -1.20000 AFIX 0 C57 1 1.072358 0.826374 0.722797 11.00000 0.03426 0.08476 = 0.13856 -0.02542 0.01265 -0.01313 C58 1 1.130411 0.812409 0.675266 11.00000 0.04030 0.09802 = 0.15142 -0.03458 0.01150 -0.00307 AFIX 43 H58 2 1.162579 0.796762 0.690057 11.00000 -1.20000 AFIX 0 C59 1 1.139444 0.820322 0.615416 11.00000 0.04486 0.10114 = 0.14732 -0.03588 0.02733 -0.01195 AFIX 43 H59 2 1.177587 0.810094 0.586331 11.00000 -1.20000 AFIX 0 C60 1 1.096983 0.843316 0.588311 11.00000 0.06407 0.10703 = 0.13859 -0.02203 0.03268 -0.01504 AFIX 43 H60 2 1.109085 0.849026 0.543121 11.00000 -1.20000 AFIX 0 C61 1 1.035922 0.857776 0.629623 11.00000 0.05615 0.08906 = 0.13166 -0.01795 0.02231 -0.01511 AFIX 43 H61 2 1.001271 0.872908 0.614177 11.00000 -1.20000 AFIX 0 C62 1 1.031657 0.847011 0.698623 11.00000 0.02274 0.05902 = 0.11437 -0.01676 0.01459 -0.01815 C63 1 0.870431 0.864277 0.727379 11.00000 0.06000 0.10835 = 0.08719 0.02312 0.00686 0.02245 AFIX 23 H63A 2 0.847251 0.846262 0.738461 11.00000 -1.20000 H63B 2 0.862181 0.866855 0.677330 11.00000 -1.20000 AFIX 0 C64 1 0.812751 0.884583 0.763513 11.00000 0.05701 0.05372 = 0.18908 -0.01175 0.01252 0.00256 C65 1 0.816853 0.909503 0.741335 11.00000 0.05830 0.09166 = 0.12961 0.01249 0.00548 0.00126 AFIX 43 H65 2 0.855427 0.913750 0.704122 11.00000 -1.20000 AFIX 0 C66 1 0.760197 0.878766 0.820366 11.00000 0.06639 0.08179 = 0.14479 0.03075 0.02235 0.01276 AFIX 43 H66 2 0.761734 0.861252 0.838654 11.00000 -1.20000 AFIX 0 C67 1 0.764446 0.929774 0.772500 11.00000 0.06919 0.07602 = 0.19712 0.02416 0.03453 0.01640 AFIX 43 H67 2 0.766440 0.947522 0.755884 11.00000 -1.20000 AFIX 0 C68 1 0.707551 0.897296 0.849840 11.00000 0.06689 0.07842 = 0.14603 0.00435 0.01143 0.00132 AFIX 43 H68 2 0.668316 0.892395 0.886151 11.00000 -1.20000 AFIX 0 C69 1 0.709393 0.923305 0.828370 11.00000 0.08523 0.09528 = 0.14455 0.01312 0.03028 0.01279 C70 1 0.650646 0.945705 0.861430 11.00000 0.14872 0.09310 = 0.12271 0.00556 -0.01824 0.04710 AFIX 23 H70A 2 0.644667 0.941944 0.910807 11.00000 -1.20000 H70B 2 0.683769 0.962912 0.856983 11.00000 -1.20000 AFIX 0 C71 1 0.485509 0.928938 0.845060 11.00000 0.07121 0.11580 = 0.12550 0.00334 0.01224 0.02544 C72 1 0.460169 0.928770 0.913417 11.00000 0.08590 0.15194 = 0.11617 -0.02934 0.00041 -0.00658 AFIX 43 H72 2 0.493256 0.938738 0.947777 11.00000 -1.20000 AFIX 0 C73 1 0.381519 0.912656 0.927884 11.00000 0.15916 AFIX 43 H73 2 0.355746 0.913691 0.972016 11.00000 -1.20000 AFIX 0 C74 1 0.339008 0.894694 0.877990 11.00000 0.09104 0.11887 = 0.14983 0.03852 0.04518 0.01638 AFIX 43 H74 2 0.289223 0.883024 0.889048 11.00000 -1.20000 AFIX 0 C75 1 0.375023 0.895521 0.813489 11.00000 0.07791 0.09562 = 0.13881 0.01157 0.01810 0.00157 AFIX 43 H75 2 0.348117 0.884146 0.779315 11.00000 -1.20000 AFIX 0 C76 1 0.448502 0.912064 0.795617 11.00000 0.06650 0.09993 = 0.09537 0.00044 0.02093 0.02257 C77 1 0.545971 0.890193 0.710323 11.00000 0.07434 0.08672 = 0.11758 0.00972 0.02445 0.01346 AFIX 23 H77A 2 0.565957 0.892595 0.662690 11.00000 -1.20000 H77B 2 0.603288 0.890302 0.740473 11.00000 -1.20000 AFIX 0 C78 1 0.499313 0.863701 0.715951 11.00000 0.05391 0.10431 = 0.12837 -0.02308 0.01946 0.00071 C79 1 0.447836 0.855201 0.653523 11.00000 0.06576 0.08475 = 0.14862 0.02825 0.02488 0.01720 AFIX 43 H79 2 0.445854 0.866118 0.613826 11.00000 -1.20000 AFIX 0 C80 1 0.504376 0.848255 0.771257 11.00000 0.05900 0.08408 = 0.08329 0.01178 0.00940 0.01182 AFIX 43 H80 2 0.540525 0.853522 0.810700 11.00000 -1.20000 AFIX 0 C81 1 0.401830 0.830695 0.653816 11.00000 0.04050 0.12724 = 0.07901 0.00055 0.00689 0.02707 AFIX 43 H81 2 0.369132 0.824679 0.613563 11.00000 -1.20000 AFIX 0 C82 1 0.454902 0.823859 0.770143 11.00000 0.05933 0.09053 = 0.07768 0.01799 0.01932 0.02407 AFIX 43 H82 2 0.457695 0.813387 0.810619 11.00000 -1.20000 AFIX 0 C83 1 0.403370 0.814155 0.715420 11.00000 0.02551 0.11838 = 0.06355 -0.00156 0.01113 0.01064 C84 1 0.353125 0.788784 0.713688 11.00000 0.02917 0.09705 = 0.08534 0.01012 0.01605 0.00998 AFIX 23 H84A 2 0.297735 0.790416 0.681940 11.00000 -1.20000 H84B 2 0.329755 0.785106 0.759880 11.00000 -1.20000 AFIX 0 PD7 4 0.735469 0.704569 0.449715 11.00000 0.02324 0.09523 = 0.05014 0.00019 0.00602 0.00224 PD8 4 0.925835 0.709716 0.000675 11.00000 0.03971 0.10339 = 0.05069 0.00886 0.00816 0.00957 PD9 4 1.344563 0.672859 0.314587 11.00000 0.02895 0.10615 = 0.04881 0.00368 0.00766 0.00341 CL13 5 0.755715 0.658639 0.449493 11.00000 0.03188 0.09386 = 0.05660 -0.00182 0.00688 0.00483 CL14 5 0.574632 0.702115 0.461641 11.00000 0.02404 0.11253 = 0.06842 0.00606 0.00366 0.00365 CL15 5 0.871498 0.669193 0.035229 11.00000 0.04138 0.10256 = 0.07212 0.01769 0.00747 0.01219 CL16 5 1.002076 0.690805 -0.090589 11.00000 0.04756 0.11574 = 0.05571 -0.00081 0.01034 0.00916 CL17 5 1.304360 0.641234 0.233889 11.00000 0.04061 0.11581 = 0.05621 -0.00774 0.00593 0.00096 CL18 5 1.369827 0.641805 0.399627 11.00000 0.05833 0.10831 = 0.05365 0.00674 0.00210 0.00780 N13 3 0.875970 0.710466 0.456360 11.00000 0.03387 0.07661 = 0.04961 -0.00648 0.00546 -0.00304 AFIX 13 H13N 2 0.902462 0.699112 0.494336 11.00000 -1.20000 AFIX 0 N14 3 0.727697 0.745201 0.444930 11.00000 0.02524 0.10442 = 0.05375 -0.00336 0.00297 0.00212 AFIX 13 H14N 2 0.683729 0.750559 0.481337 11.00000 -1.20000 AFIX 0 N15 3 0.855603 0.728200 0.076151 11.00000 0.03517 0.11481 = 0.04464 0.00657 0.01243 0.00907 AFIX 13 H15N 2 0.790072 0.720989 0.075832 11.00000 -1.20000 AFIX 0 N16 3 0.964298 0.748306 -0.023711 11.00000 0.05366 0.10991 = 0.05577 0.01147 -0.00467 0.00384 AFIX 13 H16N 2 0.943144 0.751134 -0.072468 11.00000 -1.20000 AFIX 0 N17 3 1.321190 0.701674 0.243501 11.00000 0.03609 0.11011 = 0.05032 -0.00458 0.00795 -0.00559 AFIX 13 H17N 2 1.351403 0.696774 0.199790 11.00000 -1.20000 AFIX 0 N18 3 1.382911 0.702464 0.378031 11.00000 0.02034 0.13918 = 0.05215 0.01094 0.00643 0.00435 AFIX 13 H18N 2 1.448859 0.698151 0.393538 11.00000 -1.20000 AFIX 0 C85 1 0.889188 0.738134 0.475649 11.00000 0.03408 0.11210 = 0.05872 -0.00506 0.01362 -0.00112 C86 1 0.977615 0.746142 0.505904 11.00000 0.02504 0.10741 = 0.07231 0.00964 0.00938 -0.00457 AFIX 43 H86 2 1.026956 0.733770 0.514998 11.00000 -1.20000 AFIX 0 C87 1 0.987441 0.773113 0.521326 11.00000 0.04341 0.11077 = 0.06165 -0.02362 0.02031 -0.02428 AFIX 43 H87 2 1.044849 0.779016 0.542421 11.00000 -1.20000 AFIX 0 C88 1 0.918157 0.791545 0.507496 11.00000 0.05717 0.09011 = 0.08198 -0.00962 0.02238 -0.01173 AFIX 43 H88 2 0.928985 0.809956 0.515468 11.00000 -1.20000 AFIX 0 C89 1 0.830255 0.782389 0.481069 11.00000 0.04218 0.08258 = 0.06169 0.01086 0.00068 0.00741 AFIX 43 H89 2 0.779657 0.794465 0.473234 11.00000 -1.20000 AFIX 0 C90 1 0.818933 0.755491 0.466728 11.00000 0.02635 0.10256 = 0.05471 -0.00754 0.00608 0.00284 C91 1 0.686372 0.756789 0.378628 11.00000 0.04632 0.10036 = 0.05728 -0.00243 0.01195 0.00334 AFIX 23 H91A 2 0.688841 0.776463 0.380557 11.00000 -1.20000 H91B 2 0.619718 0.751358 0.372571 11.00000 -1.20000 AFIX 0 C92 1 0.744399 0.746439 0.315895 11.00000 0.03932 0.08131 = 0.06391 -0.00862 0.01319 0.00140 C93 1 0.718311 0.724098 0.280945 11.00000 0.03273 0.11579 = 0.05619 -0.00180 0.00467 0.00559 AFIX 43 H93 2 0.666501 0.713776 0.295099 11.00000 -1.20000 AFIX 0 C94 1 0.825960 0.760429 0.296665 11.00000 0.05302 0.09419 = 0.04953 0.01404 0.01113 0.00144 AFIX 43 H94 2 0.847103 0.775557 0.321935 11.00000 -1.20000 AFIX 0 C95 1 0.766856 0.716765 0.225948 11.00000 0.04917 0.10793 = 0.04468 -0.01392 0.00006 0.01145 AFIX 43 H95 2 0.744967 0.702260 0.198626 11.00000 -1.20000 AFIX 0 C96 1 0.873395 0.751928 0.241712 11.00000 0.04443 0.09130 = 0.07065 0.00153 0.00903 -0.00069 AFIX 43 H96 2 0.925608 0.761921 0.226870 11.00000 -1.20000 AFIX 0 C97 1 0.848469 0.730067 0.208482 11.00000 0.03250 0.11948 = 0.04390 0.00782 0.00947 0.00584 C98 1 0.903904 0.720829 0.144284 11.00000 0.04986 0.10784 = 0.06372 0.01128 0.01142 0.02654 AFIX 23 H98A 2 0.967331 0.728952 0.146558 11.00000 -1.20000 H98B 2 0.911935 0.701272 0.146210 11.00000 -1.20000 AFIX 0 C99 1 0.850099 0.756589 0.062999 11.00000 0.06113 0.07908 = 0.06265 0.01299 -0.00618 0.01559 C100 1 0.786023 0.771870 0.098647 11.00000 0.06088 0.08521 = 0.09048 0.00890 -0.01475 0.02501 AFIX 43 H100 2 0.744169 0.764238 0.130034 11.00000 -1.20000 AFIX 0 C101 1 0.787565 0.797833 0.085677 11.00000 0.07656 0.22641 = 0.07398 -0.01084 0.00592 0.06141 AFIX 43 H101 2 0.743655 0.808927 0.107595 11.00000 -1.20000 AFIX 0 C102 1 0.855259 0.810519 0.038094 11.00000 0.14561 0.08289 = 0.10711 -0.01970 -0.00216 0.02139 AFIX 43 H102 2 0.858589 0.829272 0.032537 11.00000 -1.20000 AFIX 0 C103 1 0.912092 0.793524 0.003052 11.00000 0.07007 0.10767 = 0.05794 0.00124 0.01172 -0.00017 AFIX 43 H103 2 0.952840 0.800334 -0.030263 11.00000 -1.20000 AFIX 0 C104 1 0.909908 0.766393 0.016378 11.00000 0.05643 0.07865 = 0.07381 -0.00698 -0.01242 0.02746 C105 1 1.070247 0.754019 -0.020327 11.00000 0.05450 0.10576 = 0.05781 0.00134 0.01011 0.01456 AFIX 23 H10A 2 1.099721 0.746275 -0.060949 11.00000 -1.20000 H10B 2 1.080804 0.773488 -0.020949 11.00000 -1.20000 AFIX 0 C106 1 1.116153 0.742167 0.044831 11.00000 0.03403 0.14338 = 0.03837 -0.00485 0.00750 -0.01430 C107 1 1.148511 0.715988 0.045274 11.00000 0.04970 0.10921 = 0.05252 -0.00017 0.00250 0.02004 AFIX 43 H107 2 1.145288 0.705678 0.004530 11.00000 -1.20000 AFIX 0 C108 1 1.119430 0.756509 0.105262 11.00000 0.04857 0.08963 = 0.07188 0.00609 0.00065 0.00428 AFIX 43 H108 2 1.095955 0.774207 0.104398 11.00000 -1.20000 AFIX 0 C109 1 1.185820 0.704968 0.106162 11.00000 0.03242 0.11054 = 0.05542 0.00013 0.00431 0.00275 AFIX 43 H109 2 1.212406 0.687628 0.105994 11.00000 -1.20000 AFIX 0 C110 1 1.154908 0.746580 0.166901 11.00000 0.05224 0.10693 = 0.05438 -0.00621 0.00634 0.01759 AFIX 43 H110 2 1.159683 0.757210 0.207053 11.00000 -1.20000 AFIX 0 C111 1 1.184005 0.719281 0.166456 11.00000 0.04693 0.13242 = 0.02506 0.00952 -0.00286 -0.01740 C112 1 1.216456 0.704745 0.231648 11.00000 0.03404 0.12682 = 0.04658 0.00195 0.00095 0.00238 AFIX 23 H11A 2 1.191251 0.714366 0.271247 11.00000 -1.20000 H11B 2 1.187906 0.686777 0.230901 11.00000 -1.20000 AFIX 0 C113 1 1.366399 0.729594 0.273913 11.00000 0.01092 0.11435 = 0.05010 0.02001 0.01278 0.00710 C114 1 1.376174 0.749004 0.230312 11.00000 0.04404 0.10838 = 0.06373 -0.00147 0.00319 0.01158 AFIX 43 H114 2 1.358221 0.747766 0.183173 11.00000 -1.20000 AFIX 0 C115 1 1.416734 0.772298 0.261035 11.00000 0.05594 0.09892 = 0.09115 0.02268 0.01721 0.00127 AFIX 43 H115 2 1.428410 0.787594 0.234056 11.00000 -1.20000 AFIX 0 C116 1 1.437753 0.772341 0.327120 11.00000 0.05335 0.08601 = 0.06401 0.00449 -0.00737 -0.00858 AFIX 43 H116 2 1.462940 0.788216 0.346720 11.00000 -1.20000 AFIX 0 C117 1 1.426019 0.751594 0.368270 11.00000 0.03475 0.13032 = 0.06749 0.00299 0.01209 0.00087 AFIX 43 H117 2 1.440810 0.752730 0.415932 11.00000 -1.20000 AFIX 0 C118 1 1.390318 0.727498 0.338184 11.00000 0.02934 0.09791 = 0.05138 0.01350 0.00652 0.01076 C119 1 1.329259 0.704782 0.442579 11.00000 0.03056 0.12309 = 0.05173 0.01320 0.00605 -0.00128 AFIX 23 H11C 2 1.349289 0.721085 0.467480 11.00000 -1.20000 H11D 2 1.343900 0.689310 0.472419 11.00000 -1.20000 AFIX 0 C120 1 1.224679 0.705898 0.427443 11.00000 0.03617 0.09013 = 0.03829 0.01150 0.00677 0.00620 C121 1 1.173970 0.683874 0.445347 11.00000 0.03950 0.09293 = 0.04869 0.00121 0.00643 0.01573 AFIX 43 H121 2 1.205733 0.669443 0.467372 11.00000 -1.20000 AFIX 0 C122 1 1.177832 0.727087 0.397531 11.00000 0.04304 0.11541 = 0.05709 0.00578 0.02778 -0.00404 AFIX 43 H122 2 1.212030 0.742535 0.385478 11.00000 -1.20000 AFIX 0 C123 1 1.076942 0.682043 0.432133 11.00000 0.03509 0.07015 = 0.07054 0.00980 0.00537 0.00142 AFIX 43 H123 2 1.042320 0.666691 0.444326 11.00000 -1.20000 AFIX 0 C124 1 1.082728 0.726220 0.384911 11.00000 0.04547 0.09237 = 0.04049 0.01072 0.01290 0.01186 AFIX 43 H124 2 1.052197 0.741406 0.365609 11.00000 -1.20000 AFIX 0 C125 1 1.031420 0.704838 0.398727 11.00000 0.02385 0.10937 = 0.03799 0.00589 0.00370 0.00026 C126 1 0.925982 0.703146 0.390565 11.00000 0.02416 0.12256 = 0.05188 -0.00739 0.01890 0.00451 AFIX 23 H12A 2 0.908152 0.684806 0.376955 11.00000 -1.20000 H12B 2 0.904396 0.715286 0.353375 11.00000 -1.20000 AFIX 0 PD10 4 1.027090 0.611907 0.459369 11.00000 0.03220 0.09446 = 0.05646 -0.00321 0.00799 0.00463 PD11 4 0.480344 0.539605 0.199582 11.00000 0.05521 0.08885 = 0.12598 0.00214 -0.00171 -0.00780 PD12 4 0.943832 0.440181 0.276872 11.00000 0.07946 0.08786 = 0.12192 0.00287 0.01951 0.01419 CL19 5 1.166546 0.612170 0.520215 11.00000 0.03769 0.11539 = 0.06918 -0.00561 0.00149 0.00706 CL20 5 0.938670 0.602218 0.552723 11.00000 0.03869 0.10819 = 0.05699 -0.00207 0.01079 0.00808 CL21 5 0.401759 0.560658 0.111172 11.00000 0.09111 0.09844 = 0.17027 0.01637 -0.03217 -0.02081 CL22 5 0.524290 0.504774 0.131213 11.00000 0.08618 0.10689 = 0.12135 -0.00352 0.01058 -0.00602 CL23 5 0.853567 0.402488 0.261421 11.00000 0.07136 0.09585 = 0.16846 0.00274 0.01894 0.00972 CL24 5 0.959561 0.433839 0.392241 11.00000 0.19283 0.11910 = 0.11028 0.00426 0.01505 0.00748 N19 3 1.094039 0.620295 0.370172 11.00000 0.03848 0.09593 = 0.06567 -0.00755 0.00945 0.00510 AFIX 13 H19N 2 1.137912 0.635475 0.379934 11.00000 -1.20000 AFIX 0 N20 3 0.905777 0.613154 0.397040 11.00000 0.03909 0.08490 = 0.06062 -0.00377 0.00965 0.01679 AFIX 13 H20N 2 0.858030 0.624116 0.420715 11.00000 -1.20000 AFIX 0 N21 3 0.440527 0.569605 0.258004 11.00000 0.05144 0.08369 = 0.10234 0.01336 -0.01405 0.00794 AFIX 13 H21N 2 0.375484 0.574443 0.241446 11.00000 -1.20000 AFIX 0 N22 3 0.528139 0.522829 0.288759 11.00000 0.03418 0.05403 = 0.17076 0.00371 0.00282 -0.00263 AFIX 13 H22N 2 0.507559 0.503806 0.287218 11.00000 -1.20000 AFIX 0 N23 3 0.943477 0.447227 0.170484 11.00000 0.09725 0.08292 = 0.11521 -0.01001 0.04851 0.00237 AFIX 13 H23N 2 0.968548 0.430868 0.148387 11.00000 -1.20000 AFIX 0 N24 3 1.019300 0.474835 0.285330 11.00000 0.07008 0.09474 = 0.09628 -0.00046 0.01798 0.02002 AFIX 13 H24N 2 1.074554 0.471990 0.317470 11.00000 -1.20000 AFIX 0 C127 1 1.025892 0.629139 0.318040 11.00000 0.03837 0.09218 = 0.06028 0.02463 0.01074 0.01320 C128 1 1.049528 0.640749 0.258665 11.00000 0.03250 0.10098 = 0.07181 -0.00220 0.00523 0.00927 AFIX 43 H128 2 1.114135 0.641887 0.248186 11.00000 -1.20000 AFIX 0 C129 1 0.982958 0.651065 0.212457 11.00000 0.05255 0.09151 = 0.09863 -0.00380 0.00315 0.00559 AFIX 43 H129 2 1.000684 0.659161 0.170908 11.00000 -1.20000 AFIX 0 C130 1 0.889274 0.649041 0.229587 11.00000 0.03649 0.09751 = 0.08497 -0.00373 -0.00088 0.00230 AFIX 43 H130 2 0.841590 0.655552 0.198783 11.00000 -1.20000 AFIX 0 C131 1 0.864212 0.637616 0.291202 11.00000 0.04190 0.08212 = 0.06615 -0.00641 0.00903 0.00886 AFIX 43 H131 2 0.799858 0.637099 0.302647 11.00000 -1.20000 AFIX 0 C132 1 0.930985 0.627081 0.335721 11.00000 0.04724 0.07985 = 0.05418 -0.01157 0.02228 0.00107 C133 1 0.866899 0.586442 0.386907 11.00000 0.04092 0.08598 = 0.04983 -0.00448 -0.00137 0.00709 AFIX 23 H13A 2 0.862076 0.577551 0.431846 11.00000 -1.20000 H13B 2 0.909948 0.575827 0.358976 11.00000 -1.20000 AFIX 0 C134 1 0.771416 0.587365 0.351782 11.00000 0.03924 0.09229 = 0.06078 0.00734 0.00254 -0.00471 C135 1 0.693247 0.592110 0.392048 11.00000 0.04887 0.08867 = 0.05364 -0.00069 0.00184 -0.01154 AFIX 43 H135 2 0.700831 0.593591 0.440366 11.00000 -1.20000 AFIX 0 C136 1 0.755245 0.583796 0.281006 11.00000 0.05251 0.07934 = 0.05992 -0.00573 0.01120 -0.00702 AFIX 43 H136 2 0.806108 0.579696 0.252543 11.00000 -1.20000 AFIX 0 C137 1 0.604252 0.594629 0.360373 11.00000 0.03342 0.08628 = 0.11623 -0.00355 0.01814 -0.00377 AFIX 43 H137 2 0.551549 0.598185 0.387532 11.00000 -1.20000 AFIX 0 C138 1 0.668993 0.586164 0.254134 11.00000 0.05739 0.09230 = 0.09350 0.01774 -0.00494 -0.01709 AFIX 43 H138 2 0.660118 0.583611 0.206200 11.00000 -1.20000 AFIX 0 C139 1 0.591518 0.592095 0.291436 11.00000 0.05273 0.09908 = 0.07512 0.00205 -0.02265 0.00764 C140 1 0.495245 0.594866 0.259658 11.00000 0.03445 0.06621 = 0.20098 -0.00251 -0.02851 -0.00391 AFIX 23 H14C 2 0.460180 0.608350 0.285503 11.00000 -1.20000 H14D 2 0.500621 0.601482 0.212247 11.00000 -1.20000 AFIX 0 C141 1 0.431031 0.558279 0.325502 11.00000 0.03914 0.09720 = 0.14653 -0.01210 0.00473 -0.01111 C142 1 0.375664 0.572280 0.381922 11.00000 0.03366 0.10870 = 0.14720 -0.01584 0.00667 -0.00384 AFIX 43 H142 2 0.348246 0.589259 0.373586 11.00000 -1.20000 AFIX 0 C143 1 0.366676 0.560531 0.441718 11.00000 0.04026 0.11047 = 0.15120 -0.01510 0.01762 -0.01878 AFIX 43 H143 2 0.331068 0.568860 0.475959 11.00000 -1.20000 AFIX 0 C144 1 0.410412 0.535210 0.455387 11.00000 0.05720 0.12573 = 0.14382 -0.00386 0.01350 -0.00864 AFIX 43 H144 2 0.400408 0.526609 0.497804 11.00000 -1.20000 AFIX 0 C145 1 0.468821 0.522630 0.406449 11.00000 0.05641 0.11313 = 0.13184 -0.00870 0.00818 -0.00743 AFIX 43 H145 2 0.502310 0.506534 0.414760 11.00000 -1.20000 AFIX 0 C146 1 0.470552 0.536553 0.346464 11.00000 0.02526 0.07279 = 0.12775 -0.00933 -0.00510 -0.01435 C147 1 0.632225 0.522592 0.309948 11.00000 0.05077 0.08123 = 0.11051 0.01259 0.00685 0.00412 AFIX 23 H14E 2 0.639797 0.516185 0.357706 11.00000 -1.20000 H14F 2 0.657474 0.540924 0.308056 11.00000 -1.20000 AFIX 0 C148 1 0.687592 0.504637 0.263011 11.00000 0.05185 0.09060 = 0.12974 -0.01008 -0.00001 0.00770 C149 1 0.683539 0.476971 0.274275 11.00000 0.06190 0.07522 = 0.11554 -0.00144 0.00890 0.00364 AFIX 43 H149 2 0.647566 0.469793 0.309960 11.00000 -1.20000 AFIX 0 C150 1 0.738174 0.514132 0.212004 11.00000 0.05827 0.06486 = 0.11423 0.00276 0.01308 -0.00068 AFIX 43 H150 2 0.739497 0.532904 0.206387 11.00000 -1.20000 AFIX 0 C151 1 0.731451 0.461268 0.233558 11.00000 0.06618 0.05831 = 0.20218 -0.01770 0.00093 0.00915 AFIX 43 H151 2 0.727583 0.442600 0.240571 11.00000 -1.20000 AFIX 0 C152 1 0.789123 0.499038 0.166330 11.00000 0.07732 0.09940 = 0.10427 -0.00882 -0.00602 0.00811 AFIX 43 H152 2 0.821060 0.506970 0.129605 11.00000 -1.20000 AFIX 0 C153 1 0.790650 0.470960 0.177815 11.00000 0.06388 0.11237 = 0.11237 0.01926 0.01294 0.00107 C154 1 0.846368 0.451499 0.142225 11.00000 0.06883 0.09748 = 0.15008 -0.00879 0.00479 0.00881 AFIX 23 H15A 2 0.850309 0.457125 0.093870 11.00000 -1.20000 H15B 2 0.812723 0.434258 0.142579 11.00000 -1.20000 AFIX 0 C155 1 1.011275 0.467339 0.164335 11.00000 0.07682 0.11826 = 0.12321 0.00900 0.04247 0.03627 C156 1 1.045101 0.472406 0.094439 11.00000 0.10442 0.10609 = 0.09215 -0.00981 -0.01442 -0.01096 AFIX 43 H156 2 1.015660 0.463912 0.055956 11.00000 -1.20000 AFIX 0 C157 1 1.119757 0.489576 0.085786 11.00000 0.12459 0.12270 = 0.08604 -0.00756 0.02888 0.00910 AFIX 43 H157 2 1.143826 0.492331 0.041592 11.00000 -1.20000 AFIX 0 C158 1 1.156910 0.501971 0.138808 11.00000 0.09879 0.11646 = 0.09373 0.00104 0.02611 0.02017 AFIX 43 H158 2 1.204738 0.514739 0.131347 11.00000 -1.20000 AFIX 0 C159 1 1.129286 0.497327 0.207906 11.00000 0.06702 0.09570 = 0.13688 -0.00338 0.01664 0.00792 AFIX 43 H159 2 1.161578 0.505399 0.245833 11.00000 -1.20000 AFIX 0 C161 1 0.958246 0.496537 0.313085 11.00000 0.07616 0.09569 = 0.09336 0.00163 0.00002 0.01559 AFIX 23 H16A 2 0.935035 0.490827 0.357956 11.00000 -1.20000 H16B 2 0.902895 0.498983 0.281663 11.00000 -1.20000 AFIX 0 C162 1 1.008371 0.523043 0.321940 11.00000 0.04714 0.07556 = 0.10872 -0.00556 0.00114 0.01617 C163 1 1.055626 0.529157 0.381757 11.00000 0.08295 0.09185 = 0.07877 0.02275 0.01210 0.01518 AFIX 43 H163 2 1.058329 0.516430 0.417702 11.00000 -1.20000 AFIX 0 C164 1 1.008112 0.542159 0.270168 11.00000 0.07054 0.07521 = 0.07918 -0.00684 0.00197 0.01649 AFIX 43 H164 2 0.974063 0.538626 0.228524 11.00000 -1.20000 AFIX 0 C165 1 1.097956 0.552520 0.390856 11.00000 0.06747 0.07680 = 0.06240 0.00147 0.01560 0.01151 AFIX 43 H165 2 1.126363 0.556545 0.434300 11.00000 -1.20000 AFIX 0 C166 1 1.052884 0.564689 0.276858 11.00000 0.07368 0.09728 = 0.04374 0.00186 0.00594 0.01568 AFIX 43 H166 2 1.052745 0.576920 0.239799 11.00000 -1.20000 AFIX 0 C167 1 1.101870 0.571063 0.339208 11.00000 0.03459 0.10765 = 0.07839 -0.01487 0.01249 0.00980 C168 1 1.153852 0.596691 0.345756 11.00000 0.04404 0.14869 = 0.04840 0.01935 0.02394 0.03789 AFIX 23 H16C 2 1.179429 0.601242 0.300750 11.00000 -1.20000 H16D 2 1.207820 0.594231 0.378439 11.00000 -1.20000 AFIX 0 C181 1 1.053084 0.480463 0.216592 11.00000 0.08476 0.10003 = 0.08531 -0.00302 0.00595 0.02517 C1G 1 0.991634 0.604120 0.051672 11.00000 0.07661 AFIX 13 H1G 2 0.956121 0.619600 0.069940 11.00000 -1.20000 AFIX 0 C2G 1 0.963593 0.579018 0.076533 11.00000 0.08366 C3G 1 1.003997 0.558350 0.055126 11.00000 0.11043 AFIX 43 H3G 2 0.985605 0.541246 0.070469 11.00000 -1.20000 AFIX 0 C4G 1 1.088963 0.561424 0.000279 11.00000 0.11708 AFIX 23 H4G1 2 1.148131 0.553669 0.019479 11.00000 -1.20000 H4G2 2 1.071965 0.552147 -0.043068 11.00000 -1.20000 AFIX 0 C5G 1 1.100838 0.590958 -0.012211 11.00000 0.08612 AFIX 13 H5G 2 1.149616 0.595818 -0.045698 11.00000 -1.20000 AFIX 0 C6G 1 1.100098 0.607840 0.051721 11.00000 0.07931 C7G 1 0.997765 0.603401 -0.027717 11.00000 0.09017 AFIX 23 H7G1 2 0.997879 0.621115 -0.049871 11.00000 -1.20000 H7G2 2 0.952663 0.591128 -0.051023 11.00000 -1.20000 AFIX 0 C8G 1 0.889146 0.577176 0.124538 11.00000 0.08817 AFIX 137 H8G1 2 0.875173 0.558411 0.133298 11.00000 -1.50000 H8G2 2 0.832707 0.585994 0.105434 11.00000 -1.50000 H8G3 2 0.908935 0.585871 0.167522 11.00000 -1.50000 AFIX 0 C9G 1 1.157551 0.596898 0.112590 11.00000 0.08650 AFIX 137 H9G1 2 1.138012 0.578574 0.121717 11.00000 -1.50000 H9G2 2 1.147123 0.607928 0.152978 11.00000 -1.50000 H9G3 2 1.224473 0.597154 0.102229 11.00000 -1.50000 AFIX 0 C10G 1 1.131664 0.635392 0.040443 11.00000 0.11135 AFIX 137 H10C 2 1.197869 0.635320 0.028101 11.00000 -1.50000 H10D 2 1.124689 0.645744 0.082456 11.00000 -1.50000 H10E 2 1.093416 0.643424 0.003278 11.00000 -1.50000 AFIX 0 SAME 0.01 0.02 C1G > C10G C11G 1 0.443752 0.797730 0.951919 11.00000 0.20287 AFIX 13 H11G 2 0.477686 0.784944 0.922294 11.00000 -1.20000 AFIX 0 C12G 1 0.491615 0.821782 0.966876 11.00000 0.21464 C13G 1 0.450149 0.838588 1.003175 11.00000 0.19645 AFIX 43 H13G 2 0.479243 0.855253 1.012737 11.00000 -1.20000 AFIX 0 C14G 1 0.346521 0.832104 1.034210 11.00000 0.28177 AFIX 23 H14G 2 0.349900 0.832693 1.084854 11.00000 -1.20000 H14H 2 0.299554 0.845330 1.017518 11.00000 -1.20000 AFIX 0 C15G 1 0.319429 0.804488 1.009575 11.00000 0.25725 AFIX 13 H15G 2 0.257168 0.797534 1.023767 11.00000 -1.20000 AFIX 0 C16G 1 0.402989 0.785707 1.017671 11.00000 0.11208 C17G 1 0.339621 0.803546 0.929555 11.00000 0.20170 AFIX 23 H17G 2 0.307881 0.788770 0.904514 11.00000 -1.20000 H17H 2 0.330008 0.820719 0.905516 11.00000 -1.20000 AFIX 0 C18G 1 0.589537 0.824523 0.952662 11.00000 0.23333 AFIX 137 H18G 2 0.621191 0.807363 0.959519 11.00000 -1.50000 H18H 2 0.618291 0.837778 0.983604 11.00000 -1.50000 H18I 2 0.595950 0.830298 0.905161 11.00000 -1.50000 AFIX 0 C19G 1 0.459851 0.791756 1.083771 11.00000 0.18792 AFIX 137 H19G 2 0.512611 0.779278 1.088475 11.00000 -1.50000 H19H 2 0.419305 0.789863 1.123034 11.00000 -1.50000 H19I 2 0.484014 0.809998 1.082092 11.00000 -1.50000 AFIX 0 C20G 1 0.377818 0.757522 1.015094 11.00000 0.15675 AFIX 137 H20C 2 0.376615 0.751403 0.967471 11.00000 -1.50000 H20D 2 0.315549 0.755049 1.034116 11.00000 -1.50000 H20E 2 0.424412 0.747213 1.041966 11.00000 -1.50000 AFIX 0 O1W 6 0.182098 0.468629 0.368371 11.00000 0.12192 O2W 6 0.679978 0.412196 0.361812 11.00000 0.15327 O3W 6 0.925226 0.727952 0.719175 11.00000 0.09343 O4W 6 0.875444 0.738615 0.846595 11.00000 0.07476 O5W 6 0.575064 0.656310 0.343659 11.00000 0.09220 O6W 6 0.628646 0.651916 0.218674 11.00000 0.09086 HKLF 4 REM 130808-2 REM R1 = 0.0870 for 34448 Fo > 4sig(Fo) and 0.1503 for all 63049 data REM 2153 parameters refined using 124 restraints END WGHT 0.1544 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 O6W_$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 Cl17_$2 HTAB C21 Cl21_$1 HTAB C28 Cl5 HTAB C33 Cl20_$3 HTAB C35 Cl19_$3 HTAB C35 Cl6 HTAB C42 Cl1 HTAB N8 Cl1 EQIV $4 -x+2, y+1/2, -z+1 HTAB N10 Cl23_$4 EQIV $5 -x+1, y+1/2, -z+1 HTAB N11 Cl22_$5 HTAB N12 O2W_$5 HTAB C44 Cl5 HTAB C49 Cl8 EQIV $6 x+1, y, z HTAB C56 Cl5_$6 HTAB C58 Cl6_$6 HTAB C70 Cl11 HTAB C84 Cl7 HTAB N13 Cl2 HTAB N14 Cl8 EQIV $7 x, y, z-1 HTAB N15 Cl3_$7 HTAB N16 O4W_$7 EQIV $8 x+1, y, z-1 HTAB N17 Cl4_$8 HTAB N18 Cl14_$6 HTAB C98 Cl15 HTAB C103 Cl9_$7 HTAB C105 Cl5_$8 HTAB C112 Cl17 HTAB C117 Cl8_$6 HTAB C119 Cl7_$6 HTAB C119 Cl18 HTAB C126 Cl13 HTAB N20 Cl13 EQIV $9 -x+1, y-1/2, -z+1 HTAB N22 Cl11_$9 EQIV $10 -x+2, y-1/2, -z+1 HTAB N23 Cl10_$10 HTAB N24 O1W_$6 HTAB C128 Cl17 HTAB C133 Cl20 HTAB C140 Cl17_$3 HTAB C142 Cl18_$3 HTAB C154 Cl23 HTAB C159 Cl11_$10 HTAB C161 Cl24 REM Highest difference peak 1.795, deepest hole -1.237, 1-sigma level 0.146 Q1 1 0.7383 0.7052 0.4103 11.00000 0.05 1.79 Q2 1 0.7624 0.6822 0.5721 11.00000 0.05 1.68 Q3 1 0.7636 0.7001 0.6056 11.00000 0.05 1.42 Q4 1 0.7488 0.6823 0.4464 11.00000 0.05 1.36 Q5 1 1.3417 0.6762 0.2706 11.00000 0.05 1.26 Q6 1 0.7430 0.7254 0.4499 11.00000 0.05 1.20 Q7 1 0.9213 0.7085 -0.0422 11.00000 0.05 1.20 Q8 1 1.0395 0.6336 0.4587 11.00000 0.05 1.20 Q9 1 0.1550 0.7109 0.7005 11.00000 0.05 1.18 Q10 1 1.4765 0.7720 0.5549 11.00000 0.05 1.18 Q11 1 1.4668 0.7524 0.5948 11.00000 0.05 1.15 Q12 1 0.1585 0.7358 0.7428 11.00000 0.05 1.14 Q13 1 1.0289 0.6147 0.4102 11.00000 0.05 1.14 Q14 1 0.5193 0.9387 0.6700 11.00000 0.05 1.09 Q15 1 0.9162 0.6880 -0.0126 11.00000 0.05 1.09 Q16 1 0.5879 0.6785 1.0172 11.00000 0.05 1.07 Q17 1 0.9945 0.4476 0.3239 11.00000 0.05 1.07 Q18 1 1.3443 0.6725 0.3698 11.00000 0.05 1.06 Q19 1 0.7434 0.7060 0.3682 11.00000 0.05 1.02 Q20 1 0.5874 0.6800 1.1088 11.00000 0.05 1.02 Q21 1 0.1543 0.6900 0.7388 11.00000 0.05 1.00 Q22 1 0.7344 0.7051 0.4988 11.00000 0.05 1.00 Q23 1 0.5822 0.6573 1.0547 11.00000 0.05 1.00 Q24 1 1.3479 0.6495 0.3065 11.00000 0.05 0.98 Q25 1 0.7603 0.6597 0.6012 11.00000 0.05 0.96 Q26 1 0.1592 0.7138 0.7971 11.00000 0.05 0.96 Q27 1 1.4750 0.7718 0.6489 11.00000 0.05 0.94 Q28 1 1.0264 0.6116 0.5090 11.00000 0.05 0.91 Q29 1 0.1459 0.6967 0.7134 11.00000 0.05 0.90 Q30 1 0.9163 0.7091 0.0579 11.00000 0.05 0.87 Q31 1 0.7641 0.6809 0.5336 11.00000 0.05 0.86 Q32 1 0.5878 0.7036 1.0562 11.00000 0.05 0.86 Q33 1 0.5788 0.7007 0.4216 11.00000 0.05 0.83 Q34 1 0.4703 0.5416 0.2619 11.00000 0.05 0.83 Q35 1 0.1394 0.6454 0.7677 11.00000 0.05 0.83 Q36 1 1.4753 0.7945 0.5953 11.00000 0.05 0.83 Q37 1 0.9324 0.7324 -0.0017 11.00000 0.05 0.80 Q38 1 1.3601 0.6956 0.3153 11.00000 0.05 0.79 Q39 1 1.0363 0.5888 0.4623 11.00000 0.05 0.79 Q40 1 1.3435 0.7259 0.2680 11.00000 0.05 0.73 Q41 1 0.1717 0.6616 0.7981 11.00000 0.05 0.73 Q42 1 0.0351 0.8136 0.3570 11.00000 0.05 0.71 Q43 1 0.7399 0.7059 0.2998 11.00000 0.05 0.71 Q44 1 0.2386 0.8082 0.8597 11.00000 0.05 0.69 Q45 1 1.3653 0.7414 0.2837 11.00000 0.05 0.69 Q46 1 0.9827 0.8722 0.8101 11.00000 0.05 0.67 Q47 1 0.1388 0.7176 0.6574 11.00000 0.05 0.67 Q48 1 0.6464 0.8190 0.2455 11.00000 0.05 0.66 Q49 1 0.1866 0.8027 0.3420 11.00000 0.05 0.66 Q50 1 0.9217 0.6823 0.6400 11.00000 0.05 0.66 Q51 1 1.5549 0.7750 0.5624 11.00000 0.05 0.65 Q52 1 0.8007 0.5268 0.4859 11.00000 0.05 0.65 Q53 1 0.6824 0.5033 0.5460 11.00000 0.05 0.64 Q54 1 0.9408 0.4372 0.2109 11.00000 0.05 0.64 Q55 1 0.9508 0.4149 0.2853 11.00000 0.05 0.64 Q56 1 0.7732 0.5310 0.5201 11.00000 0.05 0.64 Q57 1 0.2659 0.3525 0.4496 11.00000 0.05 0.63 Q58 1 0.1391 0.0668 0.1879 11.00000 0.05 0.63 Q59 1 0.1538 0.8081 0.3884 11.00000 0.05 0.63 Q60 1 0.2714 0.8417 0.4269 11.00000 0.05 0.62 Q61 1 1.3800 0.6372 0.3508 11.00000 0.05 0.62 Q62 1 0.2124 0.8192 0.3050 11.00000 0.05 0.62 Q63 1 0.8133 0.5116 0.4638 11.00000 0.05 0.62 Q64 1 0.5580 0.9476 0.7905 11.00000 0.05 0.61 Q65 1 0.5589 0.9733 0.7176 11.00000 0.05 0.61 Q66 1 0.7551 0.5051 0.5293 11.00000 0.05 0.61 Q67 1 0.6599 0.4961 0.5319 11.00000 0.05 0.60 Q68 1 0.1968 0.7371 0.7783 11.00000 0.05 0.60 Q69 1 0.9210 0.7089 -0.0870 11.00000 0.05 0.60 Q70 1 1.3578 0.6479 0.3513 11.00000 0.05 0.59 Q71 1 0.6920 0.0765 0.2374 11.00000 0.05 0.59 Q72 1 0.5884 0.9784 0.6694 11.00000 0.05 0.59 Q73 1 0.7542 0.6588 0.4177 11.00000 0.05 0.59 Q74 1 1.5606 0.7746 0.4597 11.00000 0.05 0.58 Q75 1 0.5234 0.6958 1.0843 11.00000 0.05 0.58 Q76 1 0.2408 0.3583 0.5625 11.00000 0.05 0.58 Q77 1 0.6818 0.0662 0.1552 11.00000 0.05 0.58 Q78 1 0.7675 0.5040 0.5042 11.00000 0.05 0.57 Q79 1 0.3004 0.4007 0.4563 11.00000 0.05 0.57 Q80 1 0.1446 0.6671 0.7700 11.00000 0.05 0.57 Q81 1 0.1855 0.8353 0.3612 11.00000 0.05 0.57 Q82 1 0.1358 0.6601 0.7057 11.00000 0.05 0.56 Q83 1 0.2355 0.3886 0.4612 11.00000 0.05 0.56 Q84 1 1.0187 0.8492 0.9506 11.00000 0.05 0.56 Q85 1 0.1456 0.8201 0.2605 11.00000 0.05 0.56 Q86 1 0.9996 0.8273 0.8456 11.00000 0.05 0.56 Q87 1 0.5185 0.7879 1.0208 11.00000 0.05 0.56 Q88 1 0.6141 0.0673 0.2777 11.00000 0.05 0.55 Q89 1 1.1051 0.8305 0.9072 11.00000 0.05 0.55 Q90 1 1.0208 0.8538 0.7835 11.00000 0.05 0.55 Q91 1 0.1205 0.7453 0.7059 11.00000 0.05 0.55 Q92 1 0.8359 0.0472 0.3836 11.00000 0.05 0.55 Q93 1 0.4138 0.8066 1.0767 11.00000 0.05 0.55 Q94 1 0.0614 0.8098 0.2869 11.00000 0.05 0.55 Q95 1 0.8732 0.6725 0.0874 11.00000 0.05 0.54 Q96 1 0.1778 0.8221 0.2416 11.00000 0.05 0.54 Q97 1 0.9488 0.8561 0.8139 11.00000 0.05 0.54 Q98 1 0.5007 0.5397 0.1300 11.00000 0.05 0.54 Q99 1 0.1937 0.0335 0.1379 11.00000 0.05 0.54 Q100 1 0.1685 0.3779 0.5091 11.00000 0.05 0.53 Q101 1 0.8667 0.6716 -0.0063 11.00000 0.05 0.53 Q102 1 0.2235 0.3696 0.5441 11.00000 0.05 0.53 Q103 1 0.8964 0.9761 0.4497 11.00000 0.05 0.53 Q104 1 0.1909 0.8225 0.1741 11.00000 0.05 0.53 Q105 1 0.7258 0.5160 0.5774 11.00000 0.05 0.53 Q106 1 1.3932 0.6790 0.3736 11.00000 0.05 0.52 Q107 1 0.6964 0.4905 0.5050 11.00000 0.05 0.52 Q108 1 0.5180 0.5186 0.2171 11.00000 0.05 0.52 Q109 1 0.4952 0.9445 0.7746 11.00000 0.05 0.52 Q110 1 0.1087 0.8243 0.2087 11.00000 0.05 0.52 Q111 1 0.7567 0.6484 0.7059 11.00000 0.05 0.52 Q112 1 0.5006 0.5544 0.2483 11.00000 0.05 0.51 Q113 1 0.0479 0.8185 0.2472 11.00000 0.05 0.51 Q114 1 1.3963 0.6610 0.3759 11.00000 0.05 0.51 Q115 1 0.6474 0.0675 0.2531 11.00000 0.05 0.51 Q116 1 0.1588 0.7533 0.7531 11.00000 0.05 0.50 Q117 1 1.0439 0.6121 0.3114 11.00000 0.05 0.50 Q118 1 0.2780 0.3747 0.4840 11.00000 0.05 0.50 Q119 1 0.9087 0.4092 0.3188 11.00000 0.05 0.49 Q120 1 0.5443 0.0730 0.2779 11.00000 0.05 0.49 Q121 1 0.1595 0.6924 0.7938 11.00000 0.05 0.49 Q122 1 1.1315 0.7193 0.0586 11.00000 0.05 0.49 Q123 1 1.3985 0.7082 0.3822 11.00000 0.05 0.49 Q124 1 1.1762 0.6129 0.4765 11.00000 0.05 0.49 Q125 1 0.6035 0.8276 0.2305 11.00000 0.05 0.49 Q126 1 0.7421 0.7254 0.5631 11.00000 0.05 0.49 Q127 1 1.2063 0.7061 0.3917 11.00000 0.05 0.48 Q128 1 0.9461 0.4645 0.2783 11.00000 0.05 0.48 Q129 1 0.4612 0.6420 0.5084 11.00000 0.05 0.48 Q130 1 0.8612 0.0367 0.4276 11.00000 0.05 0.48 Q131 1 0.8332 0.4869 0.5216 11.00000 0.05 0.48 Q132 1 0.9315 0.6795 0.5215 11.00000 0.05 0.48 Q133 1 0.2073 0.8284 0.4080 11.00000 0.05 0.48 Q134 1 0.6576 0.6880 1.0199 11.00000 0.05 0.48 Q135 1 1.4931 0.7728 0.4529 11.00000 0.05 0.48 Q136 1 0.5390 0.9250 0.7145 11.00000 0.05 0.48 Q137 1 0.7548 0.6605 0.5106 11.00000 0.05 0.47 Q138 1 0.5542 0.5356 0.2260 11.00000 0.05 0.47 Q139 1 0.8198 0.6673 0.6700 11.00000 0.05 0.47 Q140 1 0.9377 0.6067 0.6021 11.00000 0.05 0.47 Q141 1 0.5365 0.0619 0.1145 11.00000 0.05 0.47 Q142 1 0.9801 0.8641 0.7606 11.00000 0.05 0.47 Q143 1 0.9562 0.6113 0.5080 11.00000 0.05 0.47 Q144 1 0.2239 0.0158 0.0348 11.00000 0.05 0.47 Q145 1 0.5068 0.0689 0.2236 11.00000 0.05 0.47 Q146 1 0.9445 0.8820 0.7697 11.00000 0.05 0.47 Q147 1 0.8427 0.0251 0.4291 11.00000 0.05 0.46 Q148 1 0.9585 0.4625 0.2325 11.00000 0.05 0.46 Q149 1 0.3345 0.3556 0.4878 11.00000 0.05 0.46 Q150 1 0.5801 0.9876 0.7685 11.00000 0.05 0.46 Q151 1 0.8614 0.0163 0.4082 11.00000 0.05 0.46 Q152 1 0.5804 0.7274 0.4512 11.00000 0.05 0.46 Q153 1 0.7067 0.0638 0.3572 11.00000 0.05 0.46 Q154 1 0.1080 0.6772 0.6772 11.00000 0.05 0.46 Q155 1 1.2400 0.6763 0.3908 11.00000 0.05 0.46 Q156 1 0.4594 0.8234 1.0754 11.00000 0.05 0.46 Q157 1 0.6171 0.0632 0.1405 11.00000 0.05 0.46 Q158 1 1.4786 0.7753 0.7174 11.00000 0.05 0.45 Q159 1 0.5038 0.6760 1.0442 11.00000 0.05 0.45 Q160 1 0.0510 0.9083 0.0924 11.00000 0.05 0.45 Q161 1 0.1066 0.7054 0.6901 11.00000 0.05 0.45 Q162 1 1.0161 0.8795 0.8497 11.00000 0.05 0.45 Q163 1 1.0013 0.4454 0.2299 11.00000 0.05 0.45 Q164 1 1.3970 0.7055 0.3423 11.00000 0.05 0.45 Q165 1 0.5440 0.8106 0.9885 11.00000 0.05 0.45 Q166 1 0.9290 0.8922 0.8534 11.00000 0.05 0.45 Q167 1 0.8026 0.4928 0.4599 11.00000 0.05 0.45 Q168 1 0.1639 0.6723 0.7277 11.00000 0.05 0.44 Q169 1 0.9253 0.7041 0.5994 11.00000 0.05 0.44 Q170 1 1.3471 0.6766 0.4317 11.00000 0.05 0.44 Q171 1 0.5742 0.0676 0.2193 11.00000 0.05 0.44 Q172 1 0.7858 0.0075 0.4376 11.00000 0.05 0.44 Q173 1 0.5565 0.0779 0.2281 11.00000 0.05 0.44 Q174 1 0.6343 0.7194 1.0792 11.00000 0.05 0.44 Q175 1 0.9350 0.7120 0.1185 11.00000 0.05 0.44 Q176 1 1.3608 0.7412 0.1709 11.00000 0.05 0.44 Q177 1 0.6739 -0.0007 0.0229 11.00000 0.05 0.44 Q178 1 0.6061 0.5809 0.3254 11.00000 0.05 0.44 Q179 1 0.7207 0.4691 0.4828 11.00000 0.05 0.43 Q180 1 0.9238 0.6087 0.4661 11.00000 0.05 0.43 Q181 1 0.6559 0.0732 0.3280 11.00000 0.05 0.43 Q182 1 0.8604 0.5890 0.4395 11.00000 0.05 0.43 Q183 1 0.8750 0.7249 -0.1583 11.00000 0.05 0.43 Q184 1 0.5201 0.5189 0.4580 11.00000 0.05 0.43 Q185 1 0.7406 0.5162 0.4921 11.00000 0.05 0.43 Q186 1 0.8278 0.9643 0.4388 11.00000 0.05 0.43 Q187 1 0.6219 0.9650 0.7718 11.00000 0.05 0.43 Q188 1 0.6996 0.7504 0.3926 11.00000 0.05 0.43 Q189 1 0.0252 0.8192 0.2817 11.00000 0.05 0.43 Q190 1 0.9988 0.6104 -0.0165 11.00000 0.05 0.43 Q191 1 0.3982 0.8487 0.4696 11.00000 0.05 0.43 Q192 1 0.1416 0.6956 0.6567 11.00000 0.05 0.43 Q193 1 0.0967 0.8096 0.3507 11.00000 0.05 0.43 Q194 1 0.6537 0.7374 0.3801 11.00000 0.05 0.43 Q195 1 0.9763 0.0104 0.1879 11.00000 0.05 0.43 Q196 1 0.0921 0.8055 0.3337 11.00000 0.05 0.43 Q197 1 0.1171 0.9001 0.1829 11.00000 0.05 0.43 Q198 1 0.9543 0.6232 0.5524 11.00000 0.05 0.43 Q199 1 0.8944 0.6494 0.0283 11.00000 0.05 0.43 Q200 1 1.0073 0.7117 0.0340 11.00000 0.05 0.42 ; _shelx_res_checksum 25316 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 0.76646(7) 0.67862(3) 0.61060(6) 0.0556(3) Uani 1 1 d . . . . . Pd2 Pd 0.58866(8) 0.68013(3) 1.06053(6) 0.0637(4) Uani 1 1 d . . . . . Pd3 Pd 0.15916(7) 0.71268(3) 0.74505(6) 0.0601(3) Uani 1 1 d . . . . . Cl1 Cl 0.7461(2) 0.72444(9) 0.6115(2) 0.0621(10) Uani 1 1 d . . . . . Cl2 Cl 0.9273(2) 0.68129(10) 0.5991(2) 0.0618(10) Uani 1 1 d . . . . . Cl3 Cl 0.6424(3) 0.72074(11) 1.0249(2) 0.0742(13) Uani 1 1 d . . . . . Cl4 Cl 0.5125(3) 0.69905(11) 1.1510(2) 0.0699(12) Uani 1 1 d . . . . . Cl5 Cl 0.2016(3) 0.74512(11) 0.8237(2) 0.0752(13) Uani 1 1 d . . . . . Cl6 Cl 0.1284(3) 0.74322(11) 0.6599(3) 0.0754(13) Uani 1 1 d . . . . . N1 N 0.6258(8) 0.6726(3) 0.6049(7) 0.057(3) Uani 1 1 d . . . . . H1N H 0.599570 0.684158 0.567239 0.068 Uiso 1 1 calc R U . . . N2 N 0.7764(8) 0.6380(3) 0.6187(6) 0.054(3) Uani 1 1 d . . . . . H2N H 0.821878 0.632350 0.583583 0.065 Uiso 1 1 calc R U . . . N3 N 0.6578(8) 0.6610(3) 0.9836(7) 0.068(4) Uani 1 1 d . . . . . H3N H 0.723976 0.667706 0.983386 0.082 Uiso 1 1 calc R U . . . N4 N 0.5469(9) 0.6420(3) 1.0853(7) 0.069(4) Uani 1 1 d . . . . . H4N H 0.566909 0.639222 1.134297 0.083 Uiso 1 1 calc R U . . . N5 N 0.1904(9) 0.6830(3) 0.8149(7) 0.066(4) Uani 1 1 d . . . . . H5N H 0.164382 0.688103 0.859966 0.079 Uiso 1 1 calc R U . . . N6 N 0.1196(7) 0.6819(3) 0.6840(6) 0.054(3) Uani 1 1 d . . . . . H6N H 0.052975 0.685872 0.669366 0.065 Uiso 1 1 calc R U . . . C1 C 0.6106(10) 0.6461(5) 0.5849(8) 0.081(7) Uani 1 1 d . . . . . C2 C 0.5263(10) 0.6361(4) 0.5532(9) 0.062(4) Uani 1 1 d . . . . . H2 H 0.475272 0.647890 0.543850 0.074 Uiso 1 1 calc R U . . . C3 C 0.5176(13) 0.6099(5) 0.5360(10) 0.082(6) Uani 1 1 d . . . . . H3 H 0.461702 0.603733 0.513219 0.099 Uiso 1 1 calc R U . . . C4 C 0.5880(13) 0.5927(5) 0.5513(10) 0.075(5) Uani 1 1 d . . . . . H4 H 0.577066 0.574471 0.541030 0.090 Uiso 1 1 calc R U . . . C5 C 0.6742(12) 0.5992(4) 0.5804(9) 0.068(5) Uani 1 1 d . . . . . H5 H 0.722840 0.586587 0.588906 0.082 Uiso 1 1 calc R U . . . C6 C 0.6834(10) 0.6264(4) 0.5963(9) 0.064(5) Uani 1 1 d . . . . . C7 C 0.8141(11) 0.6275(4) 0.6850(9) 0.065(5) Uani 1 1 d . . . . . H7A H 0.810383 0.607798 0.684504 0.078 Uiso 1 1 calc R U . . . H7B H 0.881089 0.632531 0.690996 0.078 Uiso 1 1 calc R U . . . C8 C 0.7620(10) 0.6377(4) 0.7424(8) 0.058(4) Uani 1 1 d . . . . . C9 C 0.7913(10) 0.6604(4) 0.7779(9) 0.064(5) Uani 1 1 d . . . . . H9 H 0.846137 0.669349 0.763594 0.076 Uiso 1 1 calc R U . . . C10 C 0.6828(11) 0.6246(4) 0.7653(10) 0.071(5) Uani 1 1 d . . . . . H10 H 0.662907 0.608820 0.742192 0.085 Uiso 1 1 calc R U . . . C11 C 0.7438(11) 0.6706(4) 0.8335(9) 0.071(5) Uani 1 1 d . . . . . H11 H 0.766234 0.686231 0.856176 0.085 Uiso 1 1 calc R U . . . C12 C 0.6308(12) 0.6334(4) 0.8205(9) 0.072(5) Uani 1 1 d . . . . . H12 H 0.577034 0.623942 0.834788 0.087 Uiso 1 1 calc R U . . . C13 C 0.6628(11) 0.6577(4) 0.8555(9) 0.062(4) Uani 1 1 d . . . . . C14 C 0.6085(11) 0.6685(4) 0.9149(7) 0.061(4) Uani 1 1 d . . . . . H14A H 0.543992 0.661026 0.913073 0.073 Uiso 1 1 calc R U . . . H14B H 0.603637 0.688059 0.911260 0.073 Uiso 1 1 calc R U . . . C15 C 0.6601(10) 0.6334(4) 1.0003(9) 0.056(4) Uani 1 1 d . . . . . C16 C 0.7280(13) 0.6162(4) 0.9660(10) 0.073(5) Uani 1 1 d . . . . . H16 H 0.773051 0.623191 0.936053 0.087 Uiso 1 1 calc R U . . . C17 C 0.7222(15) 0.5897(5) 0.9798(11) 0.086(6) Uani 1 1 d . . . . . H17 H 0.764328 0.578022 0.957969 0.104 Uiso 1 1 calc R U . . . C18 C 0.6586(15) 0.5788(6) 1.0237(10) 0.090(6) Uani 1 1 d . . . . . H18 H 0.654604 0.560081 1.030682 0.108 Uiso 1 1 calc R U . . . C19 C 0.6014(13) 0.5962(4) 1.0569(9) 0.071(5) Uani 1 1 d . . . . . H19 H 0.558676 0.589371 1.088826 0.085 Uiso 1 1 calc R U . . . C20 C 0.6036(10) 0.6239(4) 1.0454(8) 0.064(5) Uani 1 1 d . . . . . C21 C 0.4440(12) 0.6370(5) 1.0810(9) 0.073(5) Uani 1 1 d . . . . . H21A H 0.414022 0.645466 1.120527 0.088 Uiso 1 1 calc R U . . . H21B H 0.432102 0.617639 1.083149 0.088 Uiso 1 1 calc R U . . . C22 C 0.4016(11) 0.6480(5) 1.0157(9) 0.067(5) Uani 1 1 d . . . . . C23 C 0.3724(10) 0.6736(4) 1.0100(9) 0.060(4) Uani 1 1 d . . . . . H23 H 0.377331 0.684630 1.049443 0.072 Uiso 1 1 calc R U . . . C24 C 0.3913(12) 0.6327(5) 0.9578(13) 0.088(7) Uani 1 1 d . . . . . H24 H 0.411063 0.614613 0.959432 0.105 Uiso 1 1 calc R U . . . C25 C 0.3355(10) 0.6848(4) 0.9495(8) 0.061(4) Uani 1 1 d . . . . . H25 H 0.315908 0.702848 0.948145 0.073 Uiso 1 1 calc R U . . . C26 C 0.3536(11) 0.6425(4) 0.8982(10) 0.066(5) Uani 1 1 d . . . . . H26 H 0.344459 0.631097 0.859878 0.080 Uiso 1 1 calc R U . . . C27 C 0.3281(10) 0.6693(4) 0.8926(10) 0.070(5) Uani 1 1 d . . . . . C28 C 0.2949(11) 0.6811(4) 0.8229(10) 0.074(5) Uani 1 1 d . . . . . H28A H 0.322176 0.699142 0.818180 0.089 Uiso 1 1 calc R U . . . H28B H 0.318863 0.669923 0.785742 0.089 Uiso 1 1 calc R U . . . C29 C 0.1421(8) 0.6576(3) 0.7899(7) 0.050(4) Uani 1 1 d . . . . . C30 C 0.1340(12) 0.6371(5) 0.8354(11) 0.080(6) Uani 1 1 d . . . . . H30 H 0.152914 0.638922 0.882218 0.096 Uiso 1 1 calc R U . . . C31 C 0.0952(13) 0.6128(5) 0.8085(11) 0.082(6) Uani 1 1 d . . . . . H31 H 0.087846 0.597724 0.837067 0.098 Uiso 1 1 calc R U . . . C32 C 0.0684(11) 0.6119(4) 0.7385(10) 0.063(4) Uani 1 1 d . . . . . H32 H 0.043806 0.595858 0.719221 0.075 Uiso 1 1 calc R U . . . C33 C 0.0774(11) 0.6337(4) 0.6984(10) 0.064(5) Uani 1 1 d . . . . . H33 H 0.057257 0.632537 0.651686 0.077 Uiso 1 1 calc R U . . . C34 C 0.1151(10) 0.6579(4) 0.7228(9) 0.069(5) Uani 1 1 d . . . . . C35 C 0.1719(9) 0.6789(3) 0.6174(7) 0.047(3) Uani 1 1 d . . . . . H35A H 0.153130 0.661964 0.594717 0.057 Uiso 1 1 calc R U . . . H35B H 0.154933 0.693685 0.585965 0.057 Uiso 1 1 calc R U . . . C36 C 0.2756(10) 0.6789(4) 0.6321(8) 0.061(4) Uani 1 1 d . . . . . C37 C 0.3296(11) 0.7008(4) 0.6187(7) 0.060(4) Uani 1 1 d . . . . . H37 H 0.301407 0.716643 0.600938 0.072 Uiso 1 1 calc R U . . . C38 C 0.3248(11) 0.6553(4) 0.6574(9) 0.063(4) Uani 1 1 d . . . . . H38 H 0.292296 0.638904 0.662292 0.076 Uiso 1 1 calc R U . . . C39 C 0.4248(10) 0.6996(4) 0.6314(8) 0.064(5) Uani 1 1 d . . . . . H39 H 0.461583 0.714326 0.618021 0.077 Uiso 1 1 calc R U . . . C40 C 0.4178(9) 0.6571(4) 0.6738(9) 0.065(5) Uani 1 1 d . . . . . H40 H 0.448100 0.642312 0.695163 0.078 Uiso 1 1 calc R U . . . C41 C 0.4697(9) 0.6791(4) 0.6613(8) 0.055(4) Uani 1 1 d . . . . . C42 C 0.5758(9) 0.6799(4) 0.6694(7) 0.062(5) Uani 1 1 d . . . . . H42A H 0.595981 0.667498 0.706396 0.075 Uiso 1 1 calc R U . . . H42B H 0.595290 0.698054 0.683606 0.075 Uiso 1 1 calc R U . . . Pd4 Pd 0.47671(8) 0.77181(3) 0.60242(7) 0.0628(4) Uani 1 1 d . . . . . Pd5 Pd 1.01847(12) 0.85350(4) 0.84197(11) 0.0943(6) Uani 1 1 d . . . . . Pd6 Pd 0.55862(13) 0.94846(4) 0.72315(13) 0.1033(6) Uani 1 1 d . . . . . Cl7 Cl 0.3360(3) 0.77107(11) 0.5415(3) 0.0747(12) Uani 1 1 d . . . . . Cl8 Cl 0.5637(3) 0.78050(10) 0.5080(2) 0.0698(12) Uani 1 1 d . . . . . Cl9 Cl 1.0851(6) 0.83722(16) 0.9424(4) 0.124(2) Uiso 1 1 d . . . . . Cl10 Cl 0.9790(5) 0.89286(14) 0.8916(4) 0.1064(18) Uani 1 1 d . . . . . Cl11 Cl 0.6474(4) 0.98683(13) 0.7234(5) 0.122(3) Uani 1 1 d . . . . . Cl12 Cl 0.5460(8) 0.94817(17) 0.6061(5) 0.151(3) Uani 1 1 d . . . . . N7 N 0.4117(9) 0.7655(3) 0.6917(8) 0.065(4) Uani 1 1 d . . . . . H7N H 0.367640 0.750163 0.683884 0.078 Uiso 1 1 calc R U . . . N8 N 0.5975(8) 0.7707(3) 0.6617(7) 0.061(3) Uani 1 1 d . . . . . H8N H 0.644099 0.759215 0.638628 0.073 Uiso 1 1 calc R U . . . N9 N 1.0593(10) 0.8201(4) 0.7934(11) 0.089(6) Uani 1 1 d . . . . . H9N H 1.124583 0.816936 0.812167 0.107 Uiso 1 1 calc R U . . . N10 N 0.9699(11) 0.8660(3) 0.7464(12) 0.093(6) Uani 1 1 d . . . . . H10N H 0.990754 0.884819 0.739765 0.111 Uiso 1 1 calc R U . . . N11 N 0.5523(13) 0.9478(4) 0.8272(12) 0.101(6) Uani 1 1 d . . . . . H11N H 0.526725 0.965472 0.840805 0.121 Uiso 1 1 calc R U . . . N12 N 0.4835(13) 0.9140(4) 0.7295(11) 0.101(6) Uani 1 1 d . . . . . H12N H 0.428988 0.914901 0.695968 0.121 Uiso 1 1 calc R U . . . C43 C 0.4831(9) 0.7569(4) 0.7443(9) 0.061(4) Uani 1 1 d . . . . . C44 C 0.4601(11) 0.7468(4) 0.8059(10) 0.071(5) Uani 1 1 d . . . . . H44 H 0.395959 0.746590 0.818007 0.086 Uiso 1 1 calc R U . . . C45 C 0.5269(11) 0.7370(4) 0.8509(10) 0.068(5) Uani 1 1 d . . . . . H45 H 0.509694 0.729367 0.893203 0.082 Uiso 1 1 calc R U . . . C46 C 0.6210(13) 0.7383(4) 0.8333(9) 0.070(5) Uani 1 1 d . . . . . H46 H 0.668818 0.732267 0.864518 0.084 Uiso 1 1 calc R U . . . C47 C 0.6440(10) 0.7482(4) 0.7727(10) 0.064(5) Uani 1 1 d . . . . . H47 H 0.707804 0.748337 0.759772 0.077 Uiso 1 1 calc R U . . . C48 C 0.5742(10) 0.7581(4) 0.7287(9) 0.060(4) Uani 1 1 d . . . . . C49 C 0.6377(11) 0.7974(4) 0.6699(11) 0.072(5) Uani 1 1 d . . . . . H49A H 0.593328 0.808353 0.695792 0.087 Uiso 1 1 calc R U . . . H49B H 0.642281 0.805424 0.623943 0.087 Uiso 1 1 calc R U . . . C50 C 0.7342(11) 0.7991(4) 0.7060(9) 0.059(4) Uani 1 1 d . . . . . C51 C 0.8099(11) 0.7914(4) 0.6681(11) 0.073(5) Uani 1 1 d . . . . . H51 H 0.801431 0.787050 0.620956 0.088 Uiso 1 1 calc R U . . . C52 C 0.7456(12) 0.8041(4) 0.7755(11) 0.073(5) Uani 1 1 d . . . . . H52 H 0.692858 0.808312 0.801974 0.088 Uiso 1 1 calc R U . . . C53 C 0.9021(12) 0.7901(4) 0.7013(12) 0.079(6) Uani 1 1 d . . . . . H53 H 0.954961 0.784742 0.676185 0.094 Uiso 1 1 calc R U . . . C54 C 0.8351(14) 0.8028(4) 0.8058(10) 0.075(5) Uani 1 1 d . . . . . H54 H 0.843320 0.806277 0.853326 0.091 Uiso 1 1 calc R U . . . C55 C 0.9128(11) 0.7964(3) 0.7678(12) 0.068(5) Uani 1 1 d . . . . . C56 C 1.0129(16) 0.7945(5) 0.8007(14) 0.098(7) Uani 1 1 d . . . . . H56A H 1.009356 0.789771 0.849701 0.118 Uiso 1 1 calc R U . . . H56B H 1.049046 0.780427 0.777618 0.118 Uiso 1 1 calc R U . . . C57 C 1.0724(12) 0.8264(4) 0.7228(14) 0.086(4) Uani 1 1 d . U . . . C58 C 1.1304(13) 0.8124(5) 0.6753(16) 0.096(5) Uani 1 1 d . U . . . H58 H 1.162579 0.796762 0.690057 0.116 Uiso 1 1 calc R U . . . C59 C 1.1394(13) 0.8203(5) 0.6154(16) 0.097(5) Uani 1 1 d . U . . . H59 H 1.177587 0.810094 0.586331 0.117 Uiso 1 1 calc R U . . . C60 C 1.0970(15) 0.8433(5) 0.5883(16) 0.103(5) Uani 1 1 d . U . . . H60 H 1.109085 0.849026 0.543121 0.123 Uiso 1 1 calc R U . . . C61 C 1.0359(14) 0.8578(5) 0.6296(14) 0.092(4) Uani 1 1 d . U . . . H61 H 1.001271 0.872908 0.614177 0.110 Uiso 1 1 calc R U . . . C62 C 1.0317(9) 0.8470(3) 0.6986(11) 0.065(4) Uani 1 1 d . U . . . C63 C 0.8704(13) 0.8643(5) 0.7274(12) 0.085(6) Uani 1 1 d . . . . . H63A H 0.847251 0.846262 0.738461 0.102 Uiso 1 1 calc R U . . . H63B H 0.862181 0.866855 0.677330 0.102 Uiso 1 1 calc R U . . . C64 C 0.8128(14) 0.8846(4) 0.7635(17) 0.100(8) Uani 1 1 d . . . . . C65 C 0.8169(14) 0.9095(5) 0.7413(14) 0.093(7) Uani 1 1 d . . . . . H65 H 0.855427 0.913750 0.704122 0.112 Uiso 1 1 calc R U . . . C66 C 0.7602(15) 0.8788(5) 0.8204(15) 0.097(7) Uani 1 1 d . . . . . H66 H 0.761734 0.861252 0.838654 0.117 Uiso 1 1 calc R U . . . C67 C 0.7644(16) 0.9298(5) 0.7725(18) 0.113(9) Uani 1 1 d . . . . . H67 H 0.766440 0.947522 0.755884 0.136 Uiso 1 1 calc R U . . . C68 C 0.7076(15) 0.8973(5) 0.8498(15) 0.097(7) Uani 1 1 d . . . . . H68 H 0.668316 0.892395 0.886151 0.116 Uiso 1 1 calc R U . . . C69 C 0.7094(18) 0.9233(5) 0.8284(16) 0.108(8) Uani 1 1 d . . . . . C70 C 0.651(2) 0.9457(5) 0.8614(16) 0.122(10) Uani 1 1 d . . . . . H70A H 0.644667 0.941944 0.910807 0.146 Uiso 1 1 calc R U . . . H70B H 0.683769 0.962912 0.856983 0.146 Uiso 1 1 calc R U . . . C71 C 0.4855(17) 0.9289(6) 0.8451(17) 0.104(8) Uani 1 1 d . . . . . C72 C 0.4602(19) 0.9288(6) 0.9134(16) 0.118(9) Uani 1 1 d . . . . . H72 H 0.493256 0.938738 0.947777 0.142 Uiso 1 1 calc R U . . . C73 C 0.382(3) 0.9127(8) 0.928(2) 0.159(13) Uiso 1 1 d . . . . . H73 H 0.355746 0.913691 0.972016 0.191 Uiso 1 1 calc R U . . . C74 C 0.3390(19) 0.8947(6) 0.8780(17) 0.119(10) Uani 1 1 d . . . . . H74 H 0.289223 0.883024 0.889048 0.143 Uiso 1 1 calc R U . . . C75 C 0.3750(17) 0.8955(5) 0.8135(16) 0.104(8) Uani 1 1 d . . . . . H75 H 0.348117 0.884146 0.779315 0.125 Uiso 1 1 calc R U . . . C76 C 0.4485(15) 0.9121(5) 0.7956(13) 0.087(6) Uani 1 1 d . . . . . C77 C 0.5460(15) 0.8902(4) 0.7103(14) 0.092(7) Uani 1 1 d . . . . . H77A H 0.565957 0.892595 0.662690 0.111 Uiso 1 1 calc R U . . . H77B H 0.603288 0.890302 0.740473 0.111 Uiso 1 1 calc R U . . . C78 C 0.4993(15) 0.8637(5) 0.7160(16) 0.095(7) Uani 1 1 d . . . . . C79 C 0.4478(15) 0.8552(5) 0.6535(16) 0.099(8) Uani 1 1 d . . . . . H79 H 0.445854 0.866118 0.613826 0.119 Uiso 1 1 calc R U . . . C80 C 0.5044(13) 0.8483(4) 0.7713(12) 0.075(5) Uani 1 1 d . . . . . H80 H 0.540525 0.853522 0.810700 0.090 Uiso 1 1 calc R U . . . C81 C 0.4018(12) 0.8307(5) 0.6538(11) 0.082(6) Uani 1 1 d . . . . . H81 H 0.369132 0.824679 0.613563 0.099 Uiso 1 1 calc R U . . . C82 C 0.4549(13) 0.8239(4) 0.7701(11) 0.075(5) Uani 1 1 d . . . . . H82 H 0.457695 0.813387 0.810619 0.091 Uiso 1 1 calc R U . . . C83 C 0.4034(10) 0.8142(4) 0.7154(10) 0.069(5) Uani 1 1 d . . . . . C84 C 0.3531(10) 0.7888(4) 0.7137(11) 0.070(5) Uani 1 1 d . . . . . H84A H 0.297735 0.790416 0.681940 0.084 Uiso 1 1 calc R U . . . H84B H 0.329755 0.785106 0.759880 0.084 Uiso 1 1 calc R U . . . Pd7 Pd 0.73547(7) 0.70457(3) 0.44971(6) 0.0561(3) Uani 1 1 d . . . . . Pd8 Pd 0.92583(8) 0.70972(3) 0.00068(7) 0.0644(4) Uani 1 1 d . . . . . Pd9 Pd 1.34456(7) 0.67286(3) 0.31459(6) 0.0612(4) Uani 1 1 d . . . . . Cl13 Cl 0.7557(2) 0.65864(9) 0.4495(2) 0.0607(10) Uani 1 1 d . . . . . Cl14 Cl 0.5746(2) 0.70211(10) 0.4616(2) 0.0683(12) Uani 1 1 d . . . . . Cl15 Cl 0.8715(3) 0.66919(10) 0.0352(2) 0.0719(12) Uani 1 1 d . . . . . Cl16 Cl 1.0021(3) 0.69081(11) -0.0906(2) 0.0728(12) Uani 1 1 d . . . . . Cl17 Cl 1.3044(3) 0.64123(11) 0.2339(2) 0.0708(12) Uani 1 1 d . . . . . Cl18 Cl 1.3698(3) 0.64180(11) 0.3996(2) 0.0734(12) Uani 1 1 d . . . . . N13 N 0.8760(8) 0.7105(3) 0.4564(6) 0.053(3) Uani 1 1 d . . . . . H13N H 0.902462 0.699112 0.494336 0.064 Uiso 1 1 calc R U . . . N14 N 0.7277(8) 0.7452(3) 0.4449(7) 0.061(4) Uani 1 1 d . . . . . H14N H 0.683729 0.750559 0.481337 0.073 Uiso 1 1 calc R U . . . N15 N 0.8556(9) 0.7282(3) 0.0762(7) 0.065(4) Uani 1 1 d . . . . . H15N H 0.790072 0.720989 0.075832 0.078 Uiso 1 1 calc R U . . . N16 N 0.9643(10) 0.7483(3) -0.0237(8) 0.073(4) Uani 1 1 d . . . . . H16N H 0.943144 0.751134 -0.072468 0.088 Uiso 1 1 calc R U . . . N17 N 1.3212(8) 0.7017(3) 0.2435(7) 0.065(4) Uani 1 1 d . . . . . H17N H 1.351403 0.696774 0.199790 0.078 Uiso 1 1 calc R U . . . N18 N 1.3829(8) 0.7025(4) 0.3780(7) 0.070(4) Uani 1 1 d . . . . . H18N H 1.448859 0.698151 0.393538 0.085 Uiso 1 1 calc R U . . . C85 C 0.8892(11) 0.7381(4) 0.4756(9) 0.068(5) Uani 1 1 d . . . . . C86 C 0.9776(10) 0.7461(4) 0.5059(9) 0.068(5) Uani 1 1 d . . . . . H86 H 1.026956 0.733770 0.514998 0.082 Uiso 1 1 calc R U . . . C87 C 0.9874(12) 0.7731(4) 0.5213(9) 0.072(5) Uani 1 1 d . . . . . H87 H 1.044849 0.779016 0.542421 0.086 Uiso 1 1 calc R U . . . C88 C 0.9182(13) 0.7915(4) 0.5075(11) 0.076(5) Uani 1 1 d . . . . . H88 H 0.928985 0.809956 0.515468 0.091 Uiso 1 1 calc R U . . . C89 C 0.8303(11) 0.7824(4) 0.4811(9) 0.062(4) Uani 1 1 d . . . . . H89 H 0.779657 0.794465 0.473234 0.075 Uiso 1 1 calc R U . . . C90 C 0.8189(9) 0.7555(4) 0.4667(9) 0.061(4) Uani 1 1 d . . . . . C91 C 0.6864(11) 0.7568(4) 0.3786(9) 0.068(5) Uani 1 1 d . . . . . H91A H 0.688841 0.776463 0.380557 0.081 Uiso 1 1 calc R U . . . H91B H 0.619718 0.751358 0.372571 0.081 Uiso 1 1 calc R U . . . C92 C 0.7444(11) 0.7464(4) 0.3159(9) 0.061(4) Uani 1 1 d . . . . . C93 C 0.7183(11) 0.7241(4) 0.2809(9) 0.068(5) Uani 1 1 d . . . . . H93 H 0.666501 0.713776 0.295099 0.082 Uiso 1 1 calc R U . . . C94 C 0.8260(12) 0.7604(4) 0.2967(9) 0.065(5) Uani 1 1 d . . . . . H94 H 0.847103 0.775557 0.321935 0.078 Uiso 1 1 calc R U . . . C95 C 0.7669(11) 0.7168(4) 0.2259(8) 0.067(5) Uani 1 1 d . . . . . H95 H 0.744967 0.702260 0.198626 0.081 Uiso 1 1 calc R U . . . C96 C 0.8734(12) 0.7519(4) 0.2417(10) 0.069(5) Uani 1 1 d . . . . . H96 H 0.925608 0.761921 0.226870 0.082 Uiso 1 1 calc R U . . . C97 C 0.8485(10) 0.7301(4) 0.2085(9) 0.065(5) Uani 1 1 d . . . . . C98 C 0.9039(12) 0.7208(4) 0.1443(9) 0.074(5) Uani 1 1 d . . . . . H98A H 0.967331 0.728952 0.146558 0.088 Uiso 1 1 calc R U . . . H98B H 0.911935 0.701272 0.146210 0.088 Uiso 1 1 calc R U . . . C99 C 0.8501(13) 0.7566(4) 0.0630(10) 0.068(5) Uani 1 1 d . . . . . C100 C 0.7860(14) 0.7719(5) 0.0986(11) 0.079(6) Uani 1 1 d . . . . . H100 H 0.744169 0.764238 0.130034 0.095 Uiso 1 1 calc R U . . . C101 C 0.7876(18) 0.7978(8) 0.0857(13) 0.126(12) Uani 1 1 d . . . . . H101 H 0.743655 0.808927 0.107595 0.151 Uiso 1 1 calc R U . . . C102 C 0.855(2) 0.8105(5) 0.0381(15) 0.112(9) Uani 1 1 d . . . . . H102 H 0.858589 0.829272 0.032537 0.134 Uiso 1 1 calc R U . . . C103 C 0.9121(14) 0.7935(5) 0.0031(10) 0.078(6) Uani 1 1 d . . . . . H103 H 0.952840 0.800334 -0.030263 0.094 Uiso 1 1 calc R U . . . C104 C 0.9099(12) 0.7664(4) 0.0164(10) 0.070(5) Uani 1 1 d . . . . . C105 C 1.0702(12) 0.7540(4) -0.0203(10) 0.073(5) Uani 1 1 d . . . . . H10A H 1.099721 0.746275 -0.060949 0.087 Uiso 1 1 calc R U . . . H10B H 1.080804 0.773488 -0.020949 0.087 Uiso 1 1 calc R U . . . C106 C 1.1162(11) 0.7422(5) 0.0448(9) 0.072(6) Uani 1 1 d . . . . . C107 C 1.1485(12) 0.7160(4) 0.0453(9) 0.070(5) Uani 1 1 d . . . . . H107 H 1.145288 0.705678 0.004530 0.085 Uiso 1 1 calc R U . . . C108 C 1.1194(12) 0.7565(4) 0.1053(10) 0.070(5) Uani 1 1 d . . . . . H108 H 1.095955 0.774207 0.104398 0.084 Uiso 1 1 calc R U . . . C109 C 1.1858(10) 0.7050(4) 0.1062(9) 0.066(5) Uani 1 1 d . . . . . H109 H 1.212406 0.687628 0.105994 0.079 Uiso 1 1 calc R U . . . C110 C 1.1549(12) 0.7466(4) 0.1669(10) 0.071(5) Uani 1 1 d . . . . . H110 H 1.159683 0.757210 0.207053 0.085 Uiso 1 1 calc R U . . . C111 C 1.1840(11) 0.7193(5) 0.1665(8) 0.068(5) Uani 1 1 d . . . . . C112 C 1.2165(10) 0.7047(4) 0.2316(8) 0.069(5) Uani 1 1 d . . . . . H11A H 1.191251 0.714366 0.271247 0.083 Uiso 1 1 calc R U . . . H11B H 1.187906 0.686777 0.230901 0.083 Uiso 1 1 calc R U . . . C113 C 1.3664(8) 0.7296(4) 0.2739(8) 0.058(5) Uani 1 1 d . . . . . C114 C 1.3762(11) 0.7490(4) 0.2303(10) 0.072(5) Uani 1 1 d . . . . . H114 H 1.358221 0.747766 0.183173 0.086 Uiso 1 1 calc R U . . . C115 C 1.4167(13) 0.7723(5) 0.2610(12) 0.082(6) Uani 1 1 d . . . . . H115 H 1.428410 0.787594 0.234056 0.098 Uiso 1 1 calc R U . . . C116 C 1.4378(12) 0.7723(4) 0.3271(10) 0.068(5) Uani 1 1 d . . . . . H116 H 1.462940 0.788216 0.346720 0.082 Uiso 1 1 calc R U . . . C117 C 1.4260(11) 0.7516(5) 0.3683(11) 0.077(6) Uani 1 1 d . . . . . H117 H 1.440810 0.752730 0.415932 0.093 Uiso 1 1 calc R U . . . C118 C 1.3903(10) 0.7275(4) 0.3382(9) 0.059(4) Uani 1 1 d . . . . . C119 C 1.3293(10) 0.7048(4) 0.4426(9) 0.068(5) Uani 1 1 d . . . . . H11C H 1.349289 0.721085 0.467480 0.082 Uiso 1 1 calc R U . . . H11D H 1.343900 0.689310 0.472419 0.082 Uiso 1 1 calc R U . . . C120 C 1.2247(10) 0.7059(4) 0.4274(7) 0.055(4) Uani 1 1 d . . . . . C121 C 1.1740(10) 0.6839(4) 0.4453(8) 0.060(4) Uani 1 1 d . . . . . H121 H 1.205733 0.669443 0.467372 0.072 Uiso 1 1 calc R U . . . C122 C 1.1778(11) 0.7271(4) 0.3975(9) 0.071(5) Uani 1 1 d . . . . . H122 H 1.212030 0.742535 0.385478 0.086 Uiso 1 1 calc R U . . . C123 C 1.0769(10) 0.6820(4) 0.4321(9) 0.059(4) Uani 1 1 d . . . . . H123 H 1.042320 0.666691 0.444326 0.070 Uiso 1 1 calc R U . . . C124 C 1.0827(11) 0.7262(4) 0.3849(8) 0.059(4) Uani 1 1 d . . . . . H124 H 1.052197 0.741406 0.365609 0.071 Uiso 1 1 calc R U . . . C125 C 1.0314(9) 0.7048(4) 0.3987(7) 0.057(4) Uani 1 1 d . . . . . C126 C 0.9260(9) 0.7031(4) 0.3906(8) 0.066(5) Uani 1 1 d . . . . . H12A H 0.908152 0.684806 0.376955 0.079 Uiso 1 1 calc R U . . . H12B H 0.904396 0.715286 0.353375 0.079 Uiso 1 1 calc R U . . . Pd10 Pd 1.02709(8) 0.61191(3) 0.45937(7) 0.0609(3) Uani 1 1 d . . . . . Pd11 Pd 0.48034(11) 0.53960(4) 0.19958(11) 0.0901(5) Uani 1 1 d . . . . . Pd12 Pd 0.94383(13) 0.44018(4) 0.27687(12) 0.0961(6) Uani 1 1 d . . . . . Cl19 Cl 1.1665(3) 0.61217(11) 0.5202(2) 0.0741(12) Uani 1 1 d . . . . . Cl20 Cl 0.9387(3) 0.60222(10) 0.5527(2) 0.0678(11) Uani 1 1 d . . . . . Cl21 Cl 0.4018(5) 0.56066(14) 0.1112(5) 0.121(2) Uani 1 1 d . . . . . Cl22 Cl 0.5243(4) 0.50477(13) 0.1312(4) 0.1046(18) Uani 1 1 d . . . . . Cl23 Cl 0.8536(4) 0.40249(13) 0.2614(4) 0.112(2) Uani 1 1 d . . . . . Cl24 Cl 0.9596(7) 0.43384(16) 0.3922(4) 0.141(3) Uani 1 1 d . . . . . N19 N 1.0940(9) 0.6203(3) 0.3702(8) 0.067(4) Uani 1 1 d . . . . . H19N H 1.137912 0.635475 0.379934 0.080 Uiso 1 1 calc R U . . . N20 N 0.9058(9) 0.6132(3) 0.3970(7) 0.061(4) Uani 1 1 d . . . . . H20N H 0.858030 0.624116 0.420715 0.074 Uiso 1 1 calc R U . . . N21 N 0.4405(10) 0.5696(3) 0.2580(10) 0.080(5) Uani 1 1 d . . . . . H21N H 0.375484 0.574443 0.241446 0.095 Uiso 1 1 calc R U . . . N22 N 0.5281(9) 0.5228(3) 0.2888(11) 0.086(6) Uani 1 1 d . . . . . H22N H 0.507559 0.503806 0.287218 0.104 Uiso 1 1 calc R U . . . N23 N 0.9435(14) 0.4472(4) 0.1705(11) 0.097(6) Uani 1 1 d . . . . . H23N H 0.968548 0.430868 0.148387 0.117 Uiso 1 1 calc R U . . . N24 N 1.0193(12) 0.4748(3) 0.2853(10) 0.087(5) Uani 1 1 d . . . . . H24N H 1.074554 0.471990 0.317470 0.104 Uiso 1 1 calc R U . . . C127 C 1.0259(11) 0.6291(4) 0.3180(9) 0.063(5) Uani 1 1 d . . . . . C128 C 1.0495(11) 0.6407(4) 0.2587(10) 0.068(5) Uani 1 1 d . . . . . H128 H 1.114135 0.641887 0.248186 0.082 Uiso 1 1 calc R U . . . C129 C 0.9830(13) 0.6511(4) 0.2125(12) 0.081(6) Uani 1 1 d . . . . . H129 H 1.000684 0.659161 0.170908 0.097 Uiso 1 1 calc R U . . . C130 C 0.8893(11) 0.6490(4) 0.2296(11) 0.073(5) Uani 1 1 d . . . . . H130 H 0.841590 0.655552 0.198783 0.088 Uiso 1 1 calc R U . . . C131 C 0.8642(11) 0.6376(4) 0.2912(9) 0.063(4) Uani 1 1 d . . . . . H131 H 0.799858 0.637099 0.302647 0.076 Uiso 1 1 calc R U . . . C132 C 0.9310(11) 0.6271(4) 0.3357(9) 0.060(4) Uani 1 1 d . . . . . C133 C 0.8669(10) 0.5864(4) 0.3869(9) 0.059(4) Uani 1 1 d . . . . . H13A H 0.862076 0.577551 0.431846 0.071 Uiso 1 1 calc R U . . . H13B H 0.909948 0.575827 0.358976 0.071 Uiso 1 1 calc R U . . . C134 C 0.7714(11) 0.5874(4) 0.3518(9) 0.064(4) Uani 1 1 d . . . . . C135 C 0.6932(11) 0.5921(4) 0.3920(9) 0.064(4) Uani 1 1 d . . . . . H135 H 0.700831 0.593591 0.440366 0.076 Uiso 1 1 calc R U . . . C136 C 0.7552(12) 0.5838(4) 0.2810(9) 0.064(4) Uani 1 1 d . . . . . H136 H 0.806108 0.579696 0.252543 0.076 Uiso 1 1 calc R U . . . C137 C 0.6043(11) 0.5946(4) 0.3604(12) 0.078(6) Uani 1 1 d . . . . . H137 H 0.551549 0.598185 0.387532 0.094 Uiso 1 1 calc R U . . . C138 C 0.6690(13) 0.5862(4) 0.2541(13) 0.081(6) Uani 1 1 d . . . . . H138 H 0.660118 0.583611 0.206200 0.097 Uiso 1 1 calc R U . . . C139 C 0.5915(13) 0.5921(4) 0.2914(11) 0.076(5) Uani 1 1 d . . . . . C140 C 0.4952(12) 0.5949(4) 0.2597(16) 0.101(9) Uani 1 1 d . . . . . H14C H 0.460180 0.608350 0.285503 0.122 Uiso 1 1 calc R U . . . H14D H 0.500621 0.601482 0.212247 0.122 Uiso 1 1 calc R U . . . C141 C 0.4310(13) 0.5583(5) 0.3255(15) 0.094(4) Uani 1 1 d . U . . . C142 C 0.3757(12) 0.5723(5) 0.3819(15) 0.096(5) Uani 1 1 d . U . . . H142 H 0.348246 0.589259 0.373586 0.116 Uiso 1 1 calc R U . . . C143 C 0.3667(13) 0.5605(5) 0.4417(16) 0.100(5) Uani 1 1 d . U . . . H143 H 0.331068 0.568860 0.475959 0.120 Uiso 1 1 calc R U . . . C144 C 0.4104(15) 0.5352(5) 0.4554(16) 0.109(5) Uani 1 1 d . U . . . H144 H 0.400408 0.526609 0.497804 0.130 Uiso 1 1 calc R U . . . C145 C 0.4688(15) 0.5226(5) 0.4064(15) 0.100(5) Uani 1 1 d . U . . . H145 H 0.502310 0.506534 0.414760 0.120 Uiso 1 1 calc R U . . . C146 C 0.4706(10) 0.5366(4) 0.3465(12) 0.075(4) Uani 1 1 d . U . . . C147 C 0.6322(12) 0.5226(4) 0.3099(12) 0.081(6) Uani 1 1 d . . . . . H14E H 0.639797 0.516185 0.357706 0.097 Uiso 1 1 calc R U . . . H14F H 0.657474 0.540924 0.308056 0.097 Uiso 1 1 calc R U . . . C148 C 0.6876(14) 0.5046(5) 0.2630(14) 0.091(7) Uani 1 1 d . . . . . C149 C 0.6835(14) 0.4770(4) 0.2743(13) 0.084(6) Uani 1 1 d . . . . . H149 H 0.647566 0.469793 0.309960 0.101 Uiso 1 1 calc R U . . . C150 C 0.7382(13) 0.5141(4) 0.2120(12) 0.079(6) Uani 1 1 d . . . . . H150 H 0.739497 0.532904 0.206387 0.095 Uiso 1 1 calc R U . . . C151 C 0.7315(15) 0.4613(4) 0.2336(17) 0.109(9) Uani 1 1 d . . . . . H151 H 0.727583 0.442600 0.240571 0.131 Uiso 1 1 calc R U . . . C152 C 0.7891(16) 0.4990(5) 0.1663(14) 0.094(7) Uani 1 1 d . . . . . H152 H 0.821060 0.506970 0.129605 0.113 Uiso 1 1 calc R U . . . C153 C 0.7906(15) 0.4710(5) 0.1778(14) 0.096(7) Uani 1 1 d . . . . . C154 C 0.8464(16) 0.4515(5) 0.1422(16) 0.105(8) Uani 1 1 d . . . . . H15A H 0.850309 0.457125 0.093870 0.127 Uiso 1 1 calc R U . . . H15B H 0.812723 0.434258 0.142579 0.127 Uiso 1 1 calc R U . . . C155 C 1.0113(17) 0.4673(6) 0.1643(16) 0.105(8) Uani 1 1 d . . . . . C156 C 1.0451(19) 0.4724(5) 0.0944(14) 0.101(7) Uani 1 1 d . . . . . H156 H 1.015660 0.463912 0.055956 0.122 Uiso 1 1 calc R U . . . C157 C 1.120(2) 0.4896(6) 0.0858(15) 0.111(8) Uani 1 1 d . . . . . H157 H 1.143826 0.492331 0.041592 0.133 Uiso 1 1 calc R U . . . C158 C 1.1569(19) 0.5020(6) 0.1388(15) 0.102(7) Uani 1 1 d . . . . . H158 H 1.204738 0.514739 0.131347 0.123 Uiso 1 1 calc R U . . . C159 C 1.1293(16) 0.4973(5) 0.2079(16) 0.100(7) Uani 1 1 d . . . . . H159 H 1.161578 0.505399 0.245833 0.119 Uiso 1 1 calc R U . . . C161 C 0.9582(15) 0.4965(4) 0.3131(13) 0.088(6) Uani 1 1 d . . . . . H16A H 0.935035 0.490827 0.357956 0.106 Uiso 1 1 calc R U . . . H16B H 0.902895 0.498983 0.281663 0.106 Uiso 1 1 calc R U . . . C162 C 1.0084(12) 0.5230(4) 0.3219(13) 0.077(6) Uani 1 1 d . . . . . C163 C 1.0556(15) 0.5292(5) 0.3818(12) 0.084(6) Uani 1 1 d . . . . . H163 H 1.058329 0.516430 0.417702 0.101 Uiso 1 1 calc R U . . . C164 C 1.0081(14) 0.5422(4) 0.2702(11) 0.075(5) Uani 1 1 d . . . . . H164 H 0.974063 0.538626 0.228524 0.090 Uiso 1 1 calc R U . . . C165 C 1.0980(13) 0.5525(4) 0.3909(10) 0.069(5) Uani 1 1 d . . . . . H165 H 1.126363 0.556545 0.434300 0.082 Uiso 1 1 calc R U . . . C166 C 1.0529(14) 0.5647(4) 0.2769(9) 0.071(5) Uani 1 1 d . . . . . H166 H 1.052745 0.576920 0.239799 0.086 Uiso 1 1 calc R U . . . C167 C 1.1019(11) 0.5711(4) 0.3392(11) 0.073(5) Uani 1 1 d . . . . . C168 C 1.1539(12) 0.5967(5) 0.3458(9) 0.080(6) Uani 1 1 d . . . . . H16C H 1.179429 0.601242 0.300750 0.096 Uiso 1 1 calc R U . . . H16D H 1.207820 0.594231 0.378439 0.096 Uiso 1 1 calc R U . . . C181 C 1.0531(17) 0.4805(5) 0.2166(13) 0.090(6) Uani 1 1 d . . . . . C1G C 0.9916(13) 0.6041(4) 0.0517(10) 0.077(5) Uiso 1 1 d D . . . . H1G H 0.956121 0.619600 0.069940 0.092 Uiso 1 1 calc R U . . . C2G C 0.9636(15) 0.5790(4) 0.0765(11) 0.084(6) Uiso 1 1 d D . . . . C3G C 1.0040(18) 0.5583(5) 0.0551(14) 0.110(8) Uiso 1 1 d D . . . . H3G H 0.985605 0.541246 0.070469 0.133 Uiso 1 1 calc R U . . . C4G C 1.089(2) 0.5614(5) 0.0003(15) 0.117(8) Uiso 1 1 d D . . . . H4G1 H 1.148131 0.553669 0.019479 0.140 Uiso 1 1 calc R U . . . H4G2 H 1.071965 0.552147 -0.043068 0.140 Uiso 1 1 calc R U . . . C5G C 1.1008(15) 0.5910(4) -0.0122(12) 0.086(6) Uiso 1 1 d D . . . . H5G H 1.149616 0.595818 -0.045698 0.103 Uiso 1 1 calc R U . . . C6G C 1.1001(13) 0.6078(4) 0.0517(10) 0.079(5) Uiso 1 1 d D . . . . C7G C 0.9978(15) 0.6034(5) -0.0277(11) 0.090(6) Uiso 1 1 d D . . . . H7G1 H 0.997879 0.621115 -0.049871 0.108 Uiso 1 1 calc R U . . . H7G2 H 0.952663 0.591128 -0.051023 0.108 Uiso 1 1 calc R U . . . C8G C 0.8891(15) 0.5772(4) 0.1245(12) 0.088(6) Uiso 1 1 d D . . . . H8G1 H 0.875173 0.558411 0.133298 0.132 Uiso 1 1 calc R U . . . H8G2 H 0.832707 0.585994 0.105434 0.132 Uiso 1 1 calc R U . . . H8G3 H 0.908935 0.585871 0.167522 0.132 Uiso 1 1 calc R U . . . C9G C 1.1576(15) 0.5969(4) 0.1126(11) 0.086(6) Uiso 1 1 d D . . . . H9G1 H 1.138012 0.578574 0.121717 0.130 Uiso 1 1 calc R U . . . H9G2 H 1.147123 0.607928 0.152978 0.130 Uiso 1 1 calc R U . . . H9G3 H 1.224473 0.597154 0.102229 0.130 Uiso 1 1 calc R U . . . C10G C 1.1317(18) 0.6354(4) 0.0404(14) 0.111(8) Uiso 1 1 d D . . . . H10C H 1.197869 0.635320 0.028101 0.167 Uiso 1 1 calc R U . . . H10D H 1.124689 0.645744 0.082456 0.167 Uiso 1 1 calc R U . . . H10E H 1.093416 0.643424 0.003278 0.167 Uiso 1 1 calc R U . . . C11G C 0.444(2) 0.7977(6) 0.9519(15) 0.203(19) Uiso 1 1 d D . . . . H11G H 0.477686 0.784944 0.922294 0.243 Uiso 1 1 calc R U . . . C12G C 0.492(2) 0.8218(7) 0.967(2) 0.21(2) Uiso 1 1 d D . . . . C13G C 0.450(3) 0.8386(7) 1.003(2) 0.196(18) Uiso 1 1 d D . . . . H13G H 0.479243 0.855253 1.012737 0.236 Uiso 1 1 calc R U . . . C14G C 0.347(3) 0.8321(8) 1.034(3) 0.28(3) Uiso 1 1 d D . . . . H14G H 0.349900 0.832693 1.084854 0.338 Uiso 1 1 calc R U . . . H14H H 0.299554 0.845330 1.017518 0.338 Uiso 1 1 calc R U . . . C15G C 0.319(2) 0.8045(7) 1.010(2) 0.26(3) Uiso 1 1 d D . . . . H15G H 0.257168 0.797534 1.023767 0.309 Uiso 1 1 calc R U . . . C16G C 0.4030(17) 0.7857(4) 1.0177(13) 0.112(8) Uiso 1 1 d D . . . . C17G C 0.340(3) 0.8035(8) 0.9296(17) 0.202(19) Uiso 1 1 d D . . . . H17G H 0.307881 0.788770 0.904514 0.242 Uiso 1 1 calc R U . . . H17H H 0.330008 0.820719 0.905516 0.242 Uiso 1 1 calc R U . . . C18G C 0.590(2) 0.8245(9) 0.953(3) 0.23(2) Uiso 1 1 d D . . . . H18G H 0.621191 0.807363 0.959519 0.350 Uiso 1 1 calc R U . . . H18H H 0.618291 0.837778 0.983604 0.350 Uiso 1 1 calc R U . . . H18I H 0.595950 0.830298 0.905161 0.350 Uiso 1 1 calc R U . . . C19G C 0.460(2) 0.7918(7) 1.0838(16) 0.188(17) Uiso 1 1 d D . . . . H19G H 0.512611 0.779278 1.088475 0.282 Uiso 1 1 calc R U . . . H19H H 0.419305 0.789863 1.123034 0.282 Uiso 1 1 calc R U . . . H19I H 0.484014 0.809998 1.082092 0.282 Uiso 1 1 calc R U . . . C20G C 0.378(2) 0.7575(5) 1.0151(18) 0.157(13) Uiso 1 1 d D . . . . H20C H 0.376615 0.751403 0.967471 0.235 Uiso 1 1 calc R U . . . H20D H 0.315549 0.755049 1.034116 0.235 Uiso 1 1 calc R U . . . H20E H 0.424412 0.747213 1.041966 0.235 Uiso 1 1 calc R U . . . O1W O 0.1821(14) 0.4686(4) 0.3684(11) 0.122(6) Uiso 1 1 d . . . . . O2W O 0.6800(17) 0.4122(5) 0.3618(13) 0.153(8) Uiso 1 1 d . . . . . O3W O 0.9252(11) 0.7280(3) 0.7192(8) 0.093(4) Uiso 1 1 d . . . . . O4W O 0.8754(9) 0.7386(3) 0.8466(7) 0.075(3) Uiso 1 1 d . . . . . O5W O 0.5751(11) 0.6563(3) 0.3437(8) 0.092(4) Uiso 1 1 d . . . . . O6W O 0.6286(11) 0.6519(3) 0.2187(8) 0.091(4) Uiso 1 1 d . . . . . 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 0.0223(4) 0.0973(9) 0.0475(6) -0.0012(6) 0.0071(4) 0.0036(5) Pd2 0.0372(5) 0.1058(10) 0.0486(7) 0.0059(7) 0.0077(5) 0.0067(6) Pd3 0.0283(5) 0.1011(10) 0.0514(7) 0.0012(7) 0.0077(4) 0.0024(6) Cl1 0.0332(16) 0.094(3) 0.060(2) -0.004(2) 0.0073(15) 0.0035(18) Cl2 0.0224(13) 0.104(3) 0.060(2) 0.004(2) 0.0053(13) 0.0050(17) Cl3 0.0427(19) 0.112(4) 0.069(3) 0.013(2) 0.0096(18) 0.007(2) Cl4 0.0431(19) 0.111(3) 0.056(2) -0.004(2) 0.0074(16) 0.003(2) Cl5 0.0384(19) 0.121(4) 0.067(3) -0.012(3) 0.0135(18) -0.004(2) Cl6 0.061(2) 0.102(3) 0.064(3) 0.008(2) 0.012(2) 0.012(2) N1 0.038(6) 0.082(10) 0.051(8) -0.007(7) 0.007(5) -0.011(6) N2 0.027(5) 0.098(10) 0.040(7) 0.001(7) 0.011(5) -0.002(6) N3 0.032(6) 0.129(14) 0.045(8) 0.017(8) 0.015(5) 0.015(7) N4 0.045(7) 0.119(12) 0.045(8) 0.020(8) 0.005(6) 0.012(8) N5 0.041(7) 0.111(12) 0.047(8) 0.011(8) 0.009(6) 0.003(7) N6 0.019(5) 0.096(10) 0.048(7) 0.006(7) 0.003(4) 0.002(6) C1 0.023(6) 0.18(2) 0.036(9) 0.011(11) 0.013(6) 0.003(10) C2 0.032(7) 0.093(13) 0.060(11) 0.005(9) -0.002(7) -0.005(8) C3 0.050(10) 0.14(2) 0.059(12) 0.012(12) 0.003(8) -0.010(12) C4 0.057(10) 0.109(15) 0.060(12) 0.001(10) 0.004(9) -0.012(10) C5 0.055(10) 0.097(14) 0.053(10) 0.003(9) 0.011(8) -0.020(9) C6 0.026(7) 0.108(15) 0.059(11) 0.011(9) 0.005(6) -0.003(8) C7 0.038(8) 0.100(13) 0.057(11) -0.005(9) 0.012(7) 0.004(8) C8 0.036(7) 0.099(13) 0.040(8) 0.007(8) 0.011(6) 0.010(8) C9 0.025(6) 0.099(13) 0.068(11) 0.017(10) 0.012(7) -0.004(8) C10 0.038(8) 0.109(14) 0.066(12) 0.005(10) 0.004(7) 0.007(9) C11 0.045(8) 0.112(15) 0.056(10) 0.002(10) 0.014(7) -0.011(9) C12 0.047(9) 0.122(16) 0.049(10) 0.007(10) 0.021(7) 0.008(10) C13 0.040(8) 0.084(12) 0.062(11) 0.005(9) 0.009(7) 0.004(8) C14 0.047(8) 0.111(13) 0.025(7) 0.015(8) 0.012(6) -0.007(8) C15 0.042(8) 0.073(11) 0.051(10) -0.010(8) -0.010(7) 0.000(7) C16 0.056(10) 0.093(15) 0.069(12) 0.000(10) -0.008(8) 0.014(10) C17 0.078(13) 0.110(18) 0.071(14) -0.008(12) -0.002(11) 0.025(12) C18 0.078(13) 0.14(2) 0.049(11) -0.009(12) 0.007(10) -0.002(13) C19 0.061(10) 0.101(15) 0.051(11) -0.004(10) 0.002(8) -0.013(10) C20 0.030(7) 0.117(16) 0.044(9) 0.002(9) -0.005(6) 0.016(8) C21 0.050(9) 0.114(15) 0.056(11) 0.013(10) 0.008(8) 0.012(9) C22 0.041(8) 0.118(16) 0.044(10) 0.000(10) 0.014(7) 0.011(9) C23 0.042(7) 0.087(13) 0.052(10) -0.006(9) 0.017(7) -0.003(8) C24 0.036(9) 0.106(16) 0.12(2) 0.036(15) 0.012(10) 0.018(9) C25 0.036(7) 0.101(13) 0.047(9) -0.002(9) 0.010(6) 0.008(8) C26 0.045(8) 0.082(13) 0.072(12) -0.002(9) -0.010(8) 0.007(9) C27 0.031(7) 0.098(14) 0.081(14) -0.013(11) 0.007(7) 0.011(8) C28 0.036(8) 0.104(14) 0.083(13) 0.006(11) 0.002(8) -0.013(9) C29 0.016(5) 0.104(12) 0.030(7) 0.022(8) 0.007(5) 0.005(6) C30 0.039(8) 0.133(18) 0.068(12) 0.013(12) 0.017(8) 0.003(10) C31 0.053(10) 0.112(16) 0.081(15) 0.033(13) 0.013(9) 0.010(11) C32 0.045(8) 0.074(12) 0.070(12) -0.008(10) 0.008(8) 0.001(8) C33 0.041(8) 0.095(14) 0.057(11) -0.005(10) 0.006(7) 0.007(9) C34 0.022(6) 0.124(16) 0.062(12) -0.006(11) 0.006(6) 0.013(8) C35 0.034(6) 0.065(9) 0.043(8) 0.003(7) 0.015(5) 0.000(7) C36 0.035(7) 0.109(13) 0.041(8) -0.001(9) 0.013(6) -0.003(9) C37 0.046(8) 0.102(13) 0.031(8) 0.005(8) -0.006(6) 0.000(9) C38 0.045(8) 0.090(12) 0.055(10) 0.006(9) 0.004(7) -0.002(8) C39 0.036(7) 0.113(14) 0.045(9) 0.005(9) 0.018(6) 0.012(8) C40 0.025(6) 0.116(14) 0.054(10) 0.022(9) 0.008(6) -0.005(8) C41 0.035(7) 0.081(11) 0.051(9) 0.004(9) 0.004(6) 0.004(8) C42 0.022(6) 0.126(14) 0.039(8) 0.009(9) 0.012(5) 0.007(8) Pd4 0.0295(5) 0.0942(10) 0.0652(8) -0.0020(7) 0.0072(5) 0.0048(6) Pd5 0.0625(9) 0.0937(12) 0.1264(16) 0.0102(11) -0.0030(9) -0.0121(8) Pd6 0.0758(11) 0.0919(12) 0.1432(18) 0.0077(12) 0.0186(11) 0.0153(9) Cl7 0.0332(17) 0.108(3) 0.083(3) -0.005(3) -0.0001(18) 0.007(2) Cl8 0.0436(19) 0.106(3) 0.061(3) 0.001(2) 0.0074(17) 0.011(2) Cl10 0.098(4) 0.116(5) 0.105(5) 0.008(4) 0.012(3) -0.014(3) Cl11 0.062(3) 0.096(4) 0.208(8) 0.017(5) 0.019(4) 0.011(3) Cl12 0.202(9) 0.120(6) 0.133(7) 0.024(5) 0.027(6) 0.007(6) N7 0.043(7) 0.078(10) 0.074(10) 0.011(8) 0.001(6) 0.003(7) N8 0.031(6) 0.082(9) 0.069(9) -0.001(7) 0.010(6) 0.000(6) N9 0.039(7) 0.098(12) 0.128(17) 0.015(11) -0.017(9) -0.020(8) N10 0.058(9) 0.054(9) 0.166(19) 0.019(10) 0.002(10) -0.006(7) N11 0.085(12) 0.073(11) 0.147(18) -0.001(11) 0.044(12) 0.016(10) N12 0.078(11) 0.122(15) 0.104(15) 0.000(12) 0.018(10) 0.041(11) C43 0.025(6) 0.096(13) 0.063(11) -0.008(9) 0.012(6) -0.009(7) C44 0.042(8) 0.106(15) 0.067(12) -0.003(10) 0.014(8) -0.003(9) C45 0.043(8) 0.098(13) 0.064(11) 0.010(10) 0.014(8) 0.001(9) C46 0.069(11) 0.098(14) 0.044(10) 0.010(9) 0.010(8) 0.003(10) C47 0.029(7) 0.085(12) 0.078(13) 0.006(10) -0.002(7) -0.002(7) C48 0.031(7) 0.082(11) 0.068(11) 0.012(9) 0.007(7) 0.006(7) C49 0.041(8) 0.102(14) 0.075(13) 0.003(10) 0.021(8) 0.008(9) C50 0.041(8) 0.081(11) 0.056(11) 0.008(8) 0.010(7) 0.009(8) C51 0.036(8) 0.106(15) 0.079(13) -0.001(11) 0.004(8) 0.001(9) C52 0.040(8) 0.097(14) 0.083(14) 0.018(11) 0.005(8) 0.017(9) C53 0.038(8) 0.099(15) 0.100(17) -0.018(12) 0.009(9) -0.009(9) C54 0.073(12) 0.093(14) 0.058(11) -0.003(10) -0.016(9) -0.008(10) C55 0.035(8) 0.063(10) 0.106(16) -0.009(10) -0.021(9) 0.012(7) C56 0.085(15) 0.085(15) 0.12(2) 0.012(13) -0.026(14) -0.004(12) C57 0.034(7) 0.085(9) 0.139(11) -0.025(8) 0.013(7) -0.013(6) C58 0.040(7) 0.098(10) 0.151(12) -0.035(9) 0.011(8) -0.003(7) C59 0.045(7) 0.101(10) 0.147(12) -0.036(10) 0.027(9) -0.012(7) C60 0.064(8) 0.107(10) 0.139(11) -0.022(9) 0.033(8) -0.015(8) C61 0.056(8) 0.089(9) 0.132(11) -0.018(8) 0.022(8) -0.015(7) C62 0.023(6) 0.059(8) 0.114(10) -0.017(7) 0.015(6) -0.018(5) C63 0.060(11) 0.108(16) 0.087(15) 0.023(12) 0.007(10) 0.022(11) C64 0.057(11) 0.054(12) 0.19(3) -0.012(14) 0.013(14) 0.003(9) C65 0.058(11) 0.092(16) 0.13(2) 0.012(14) 0.005(12) 0.001(11) C66 0.066(12) 0.082(14) 0.14(2) 0.031(14) 0.022(14) 0.013(11) C67 0.069(13) 0.076(14) 0.20(3) 0.024(16) 0.035(16) 0.016(11) C68 0.067(12) 0.078(15) 0.15(2) 0.004(14) 0.011(13) 0.001(11) C69 0.085(16) 0.095(18) 0.14(2) 0.013(16) 0.030(16) 0.013(13) C70 0.15(3) 0.093(17) 0.12(2) 0.006(15) -0.018(19) 0.047(17) C71 0.071(14) 0.12(2) 0.13(2) 0.003(18) 0.012(14) 0.025(14) C72 0.086(16) 0.15(2) 0.12(2) -0.029(19) 0.000(15) -0.007(16) C74 0.091(17) 0.12(2) 0.15(3) 0.039(19) 0.045(18) 0.016(15) C75 0.078(14) 0.096(16) 0.14(2) 0.012(15) 0.018(15) 0.002(13) C76 0.067(12) 0.100(16) 0.095(17) 0.000(13) 0.021(12) 0.023(12) C77 0.074(13) 0.087(14) 0.118(19) 0.010(13) 0.024(12) 0.013(11) C78 0.054(11) 0.104(18) 0.13(2) -0.023(16) 0.019(12) 0.001(11) C79 0.066(13) 0.085(15) 0.15(2) 0.028(15) 0.025(14) 0.017(12) C80 0.059(10) 0.084(14) 0.083(14) 0.012(11) 0.009(9) 0.012(10) C81 0.040(9) 0.127(18) 0.079(14) 0.001(12) 0.007(8) 0.027(11) C82 0.059(10) 0.091(14) 0.078(14) 0.018(10) 0.019(10) 0.024(10) C83 0.026(7) 0.118(15) 0.064(12) -0.002(11) 0.011(7) 0.011(8) C84 0.029(7) 0.097(13) 0.085(14) 0.010(10) 0.016(7) 0.010(8) Pd7 0.0232(4) 0.0952(9) 0.0501(7) 0.0002(6) 0.0060(4) 0.0022(5) Pd8 0.0397(6) 0.1034(11) 0.0507(7) 0.0089(7) 0.0082(5) 0.0096(6) Pd9 0.0289(5) 0.1062(11) 0.0488(7) 0.0037(7) 0.0077(4) 0.0034(6) Cl13 0.0319(16) 0.094(3) 0.057(2) -0.002(2) 0.0069(15) 0.0048(18) Cl14 0.0240(14) 0.113(3) 0.068(3) 0.006(2) 0.0037(15) 0.0037(19) Cl15 0.0414(19) 0.103(3) 0.072(3) 0.018(2) 0.0075(18) 0.012(2) Cl16 0.048(2) 0.116(4) 0.056(3) -0.001(2) 0.0103(18) 0.009(2) Cl17 0.0406(19) 0.116(4) 0.056(3) -0.008(2) 0.0059(17) 0.001(2) Cl18 0.058(2) 0.108(4) 0.054(3) 0.007(2) 0.0021(19) 0.008(2) N13 0.034(6) 0.077(9) 0.050(7) -0.006(7) 0.005(5) -0.003(6) N14 0.025(5) 0.104(11) 0.054(8) -0.003(7) 0.003(5) 0.002(6) N15 0.035(6) 0.115(12) 0.045(8) 0.007(8) 0.012(5) 0.009(7) N16 0.054(8) 0.110(12) 0.056(9) 0.011(8) -0.005(7) 0.004(8) N17 0.036(6) 0.110(11) 0.050(8) -0.005(8) 0.008(5) -0.006(7) N18 0.020(5) 0.139(14) 0.052(8) 0.011(9) 0.006(5) 0.004(7) C85 0.034(7) 0.112(15) 0.059(11) -0.005(10) 0.014(7) -0.001(8) C86 0.025(7) 0.107(15) 0.072(12) 0.010(11) 0.009(7) -0.005(8) C87 0.043(9) 0.111(16) 0.062(11) -0.024(10) 0.020(7) -0.024(10) C88 0.057(11) 0.090(13) 0.082(14) -0.010(11) 0.022(9) -0.012(10) C89 0.042(8) 0.083(13) 0.062(11) 0.011(9) 0.001(7) 0.007(8) C90 0.026(7) 0.103(14) 0.055(10) -0.008(9) 0.006(6) 0.003(8) C91 0.046(8) 0.100(13) 0.057(11) -0.002(9) 0.012(7) 0.003(9) C92 0.039(8) 0.081(12) 0.064(11) -0.009(9) 0.013(7) 0.001(8) C93 0.033(7) 0.116(15) 0.056(10) -0.002(10) 0.005(7) 0.006(9) C94 0.053(9) 0.094(13) 0.050(10) 0.014(9) 0.011(7) 0.001(9) C95 0.049(8) 0.108(14) 0.045(9) -0.014(9) 0.000(7) 0.011(9) C96 0.044(9) 0.091(13) 0.071(12) 0.002(10) 0.009(8) -0.001(9) C97 0.033(7) 0.119(15) 0.044(9) 0.008(10) 0.009(6) 0.006(8) C98 0.050(9) 0.108(15) 0.064(12) 0.011(10) 0.011(8) 0.027(9) C99 0.061(10) 0.079(12) 0.063(12) 0.013(9) -0.006(9) 0.016(9) C100 0.061(11) 0.085(14) 0.090(15) 0.009(12) -0.015(10) 0.025(11) C101 0.077(15) 0.23(4) 0.074(16) -0.011(19) 0.006(12) 0.061(19) C102 0.15(2) 0.083(15) 0.11(2) -0.020(14) -0.002(18) 0.021(16) C103 0.070(12) 0.108(17) 0.058(12) 0.001(11) 0.012(9) 0.000(11) C104 0.056(10) 0.079(13) 0.074(13) -0.007(10) -0.012(9) 0.027(9) C105 0.055(10) 0.106(14) 0.058(11) 0.001(10) 0.010(8) 0.015(10) C106 0.034(7) 0.143(19) 0.038(9) -0.005(10) 0.007(6) -0.014(10) C107 0.050(9) 0.109(15) 0.053(11) 0.000(10) 0.002(7) 0.020(10) C108 0.049(9) 0.090(13) 0.072(13) 0.006(10) 0.001(8) 0.004(9) C109 0.032(7) 0.111(14) 0.055(11) 0.000(10) 0.004(6) 0.003(8) C110 0.052(9) 0.107(15) 0.054(11) -0.006(10) 0.006(8) 0.018(10) C111 0.047(8) 0.132(17) 0.025(8) 0.010(9) -0.003(6) -0.017(10) C112 0.034(7) 0.127(16) 0.047(9) 0.002(10) 0.001(6) 0.002(9) C113 0.011(5) 0.114(14) 0.050(10) 0.020(9) 0.013(5) 0.007(7) C114 0.044(9) 0.108(16) 0.064(12) -0.001(11) 0.003(8) 0.012(10) C115 0.056(10) 0.099(15) 0.091(16) 0.023(13) 0.017(10) 0.001(11) C116 0.053(9) 0.086(13) 0.064(12) 0.004(10) -0.007(8) -0.009(9) C117 0.035(8) 0.130(18) 0.067(12) 0.003(13) 0.012(8) 0.001(10) C118 0.029(7) 0.098(13) 0.051(10) 0.013(9) 0.007(6) 0.011(8) C119 0.031(7) 0.123(15) 0.052(10) 0.013(10) 0.006(6) -0.001(8) C120 0.036(7) 0.090(12) 0.038(8) 0.012(8) 0.007(6) 0.006(8) C121 0.040(7) 0.093(12) 0.049(9) 0.001(9) 0.006(6) 0.016(8) C122 0.043(8) 0.115(15) 0.057(11) 0.006(10) 0.028(8) -0.004(9) C123 0.035(7) 0.070(10) 0.071(11) 0.010(9) 0.005(7) 0.001(7) C124 0.045(8) 0.092(12) 0.040(9) 0.011(8) 0.013(7) 0.012(8) C125 0.024(6) 0.109(13) 0.038(8) 0.006(8) 0.004(5) 0.000(8) C126 0.024(6) 0.123(15) 0.052(9) -0.007(9) 0.019(6) 0.005(8) Pd10 0.0322(5) 0.0945(10) 0.0565(8) -0.0032(7) 0.0080(5) 0.0046(6) Pd11 0.0552(8) 0.0888(11) 0.1260(16) 0.0021(10) -0.0017(9) -0.0078(8) Pd12 0.0795(11) 0.0879(11) 0.1219(16) 0.0029(10) 0.0195(10) 0.0142(9) Cl19 0.0377(18) 0.115(4) 0.069(3) -0.006(3) 0.0015(17) 0.007(2) Cl20 0.0387(18) 0.108(3) 0.057(3) -0.002(2) 0.0108(16) 0.008(2) Cl21 0.091(4) 0.098(4) 0.170(7) 0.016(4) -0.032(4) -0.021(3) Cl22 0.086(4) 0.107(4) 0.121(5) -0.004(4) 0.011(3) -0.006(3) Cl23 0.071(3) 0.096(4) 0.168(7) 0.003(4) 0.019(4) 0.010(3) Cl24 0.193(9) 0.119(5) 0.110(6) 0.004(4) 0.015(5) 0.007(5) N19 0.038(7) 0.096(11) 0.066(9) -0.008(8) 0.009(6) 0.005(7) N20 0.039(6) 0.085(10) 0.061(9) -0.004(7) 0.010(6) 0.017(7) N21 0.051(8) 0.084(11) 0.102(13) 0.013(9) -0.014(8) 0.008(8) N22 0.034(7) 0.054(8) 0.171(19) 0.004(10) 0.003(9) -0.003(6) N23 0.097(13) 0.083(12) 0.115(15) -0.010(11) 0.049(12) 0.002(10) N24 0.070(10) 0.095(12) 0.096(13) 0.000(10) 0.018(9) 0.020(9) C127 0.038(8) 0.092(13) 0.060(11) 0.025(9) 0.011(7) 0.013(8) C128 0.032(7) 0.101(14) 0.072(12) -0.002(10) 0.005(7) 0.009(8) C129 0.053(10) 0.092(14) 0.099(16) -0.004(12) 0.003(10) 0.006(10) C130 0.036(8) 0.098(14) 0.085(14) -0.004(11) -0.001(8) 0.002(9) C131 0.042(8) 0.082(12) 0.066(11) -0.006(9) 0.009(8) 0.009(8) C132 0.047(8) 0.080(11) 0.054(10) -0.012(8) 0.022(7) 0.001(8) C133 0.041(8) 0.086(12) 0.050(10) -0.004(8) -0.001(7) 0.007(8) C134 0.039(8) 0.092(13) 0.061(11) 0.007(9) 0.003(7) -0.005(8) C135 0.049(9) 0.089(12) 0.054(10) -0.001(9) 0.002(7) -0.012(8) C136 0.053(9) 0.079(12) 0.060(11) -0.006(9) 0.011(8) -0.007(8) C137 0.033(8) 0.086(13) 0.116(19) -0.004(12) 0.018(9) -0.004(8) C138 0.057(11) 0.092(14) 0.093(16) 0.018(12) -0.005(10) -0.017(10) C139 0.053(10) 0.099(15) 0.075(14) 0.002(11) -0.023(9) 0.008(10) C140 0.034(9) 0.066(12) 0.20(3) -0.003(14) -0.029(12) -0.004(8) C141 0.039(7) 0.097(10) 0.147(12) -0.012(9) 0.005(8) -0.011(7) C142 0.034(7) 0.109(10) 0.147(13) -0.016(9) 0.007(8) -0.004(7) C143 0.040(7) 0.110(10) 0.151(12) -0.015(10) 0.018(8) -0.019(7) C144 0.057(8) 0.126(11) 0.144(12) -0.004(10) 0.013(8) -0.009(8) C145 0.056(8) 0.113(10) 0.132(12) -0.009(8) 0.008(8) -0.007(8) C146 0.025(6) 0.073(9) 0.128(11) -0.009(8) -0.005(7) -0.014(6) C147 0.051(10) 0.081(13) 0.111(17) 0.013(11) 0.007(10) 0.004(9) C148 0.052(10) 0.091(15) 0.13(2) -0.010(14) 0.000(12) 0.008(10) C149 0.062(11) 0.075(13) 0.116(18) -0.001(12) 0.009(11) 0.004(10) C150 0.058(10) 0.065(11) 0.114(17) 0.003(11) 0.013(11) -0.001(9) C151 0.066(13) 0.058(12) 0.20(3) -0.018(15) 0.001(16) 0.009(10) C152 0.077(13) 0.099(17) 0.104(18) -0.009(14) -0.006(12) 0.008(12) C153 0.064(12) 0.112(19) 0.112(19) 0.019(15) 0.013(12) 0.001(12) C154 0.069(13) 0.097(16) 0.15(2) -0.009(16) 0.005(14) 0.009(12) C155 0.077(14) 0.118(19) 0.12(2) 0.009(17) 0.042(15) 0.036(14) C156 0.104(17) 0.106(18) 0.092(18) -0.010(14) -0.014(14) -0.011(15) C157 0.12(2) 0.12(2) 0.086(18) -0.008(16) 0.029(16) 0.009(18) C158 0.099(17) 0.116(19) 0.094(19) 0.001(16) 0.026(15) 0.020(15) C159 0.067(13) 0.096(16) 0.14(2) -0.003(15) 0.017(13) 0.008(12) C161 0.076(13) 0.096(15) 0.093(16) 0.002(12) 0.000(11) 0.016(12) C162 0.047(9) 0.076(13) 0.109(18) -0.006(12) 0.001(10) 0.016(9) C163 0.083(14) 0.092(16) 0.079(15) 0.023(12) 0.012(11) 0.015(12) C164 0.071(12) 0.075(13) 0.079(14) -0.007(11) 0.002(10) 0.016(11) C165 0.067(11) 0.077(13) 0.062(12) 0.001(10) 0.016(9) 0.012(10) C166 0.074(12) 0.097(15) 0.044(10) 0.002(9) 0.006(8) 0.016(11) C167 0.035(8) 0.108(15) 0.078(14) -0.015(12) 0.012(8) 0.010(9) C168 0.044(9) 0.149(19) 0.048(10) 0.019(11) 0.024(7) 0.038(11) C181 0.085(15) 0.100(17) 0.085(17) -0.003(13) 0.006(13) 0.025(13) 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 85.4(5) . . ? N1 Pd1 Cl2 169.8(4) . . ? N2 Pd1 Cl2 90.0(3) . . ? N1 Pd1 Cl1 91.5(4) . . ? N2 Pd1 Cl1 174.1(3) . . ? Cl2 Pd1 Cl1 93.86(16) . . ? N3 Pd2 N4 83.5(6) . . ? N3 Pd2 Cl3 91.2(5) . . ? N4 Pd2 Cl3 174.7(4) . . ? N3 Pd2 Cl4 176.2(5) . . ? N4 Pd2 Cl4 93.2(4) . . ? Cl3 Pd2 Cl4 92.07(19) . . ? N6 Pd3 N5 83.6(6) . . ? N6 Pd3 Cl6 92.3(4) . . ? N5 Pd3 Cl6 175.0(5) . . ? N6 Pd3 Cl5 174.5(4) . . ? N5 Pd3 Cl5 91.4(5) . . ? Cl6 Pd3 Cl5 92.8(2) . . ? C1 N1 C42 113.0(13) . . ? C1 N1 Pd1 107.5(10) . . ? C42 N1 Pd1 114.1(9) . . ? C1 N1 H1N 107.3 . . ? C42 N1 H1N 107.3 . . ? Pd1 N1 H1N 107.3 . . ? C7 N2 C6 113.9(13) . . ? C7 N2 Pd1 116.4(11) . . ? C6 N2 Pd1 108.0(10) . . ? C7 N2 H2N 105.9 . . ? C6 N2 H2N 105.9 . . ? Pd1 N2 H2N 105.9 . . ? C15 N3 C14 116.4(15) . . ? C15 N3 Pd2 107.1(10) . . ? C14 N3 Pd2 107.9(10) . . ? C15 N3 H3N 108.4 . . ? C14 N3 H3N 108.4 . . ? Pd2 N3 H3N 108.4 . . ? C20 N4 C21 115.2(15) . . ? C20 N4 Pd2 106.6(11) . . ? C21 N4 Pd2 115.7(12) . . ? C20 N4 H4N 106.2 . . ? C21 N4 H4N 106.2 . . ? Pd2 N4 H4N 106.2 . . ? C28 N5 C29 114.7(14) . . ? C28 N5 Pd3 107.9(11) . . ? C29 N5 Pd3 108.0(9) . . ? C28 N5 H5N 108.7 . . ? C29 N5 H5N 108.7 . . ? Pd3 N5 H5N 108.7 . . ? C34 N6 C35 113.5(13) . . ? C34 N6 Pd3 110.4(10) . . ? C35 N6 Pd3 116.5(9) . . ? C34 N6 H6N 105.1 . . ? C35 N6 H6N 105.1 . . ? Pd3 N6 H6N 105.1 . . ? N1 C1 C2 125.2(18) . . ? N1 C1 C6 120.4(15) . . ? C2 C1 C6 114(2) . . ? C3 C2 C1 121.2(19) . . ? C3 C2 H2 119.4 . . ? C1 C2 H2 119.4 . . ? C4 C3 C2 120.2(19) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C3 C4 C5 126(2) . . ? C3 C4 H4 117.1 . . ? C5 C4 H4 117.1 . . ? C4 C5 C6 113.5(19) . . ? C4 C5 H5 123.3 . . ? C6 C5 H5 123.3 . . ? C5 C6 C1 124.9(16) . . ? C5 C6 N2 121.3(15) . . ? C1 C6 N2 113.4(17) . . ? C8 C7 N2 111.7(14) . . ? C8 C7 H7A 109.3 . . ? N2 C7 H7A 109.3 . . ? C8 C7 H7B 109.3 . . ? N2 C7 H7B 109.3 . . ? H7A C7 H7B 107.9 . . ? C10 C8 C9 117.4(15) . . ? C10 C8 C7 121.3(18) . . ? C9 C8 C7 121.3(15) . . ? C8 C9 C11 123.0(15) . . ? C8 C9 H9 118.5 . . ? C11 C9 H9 118.5 . . ? C8 C10 C12 124(2) . . ? C8 C10 H10 118.2 . . ? C12 C10 H10 118.2 . . ? C9 C11 C13 119.5(18) . . ? C9 C11 H11 120.3 . . ? C13 C11 H11 120.3 . . ? C10 C12 C13 117.3(17) . . ? C10 C12 H12 121.3 . . ? C13 C12 H12 121.3 . . ? C11 C13 C12 119.3(16) . . ? C11 C13 C14 121.1(17) . . ? C12 C13 C14 119.7(14) . . ? C13 C14 N3 110.6(13) . . ? C13 C14 H14A 109.5 . . ? N3 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? N3 C14 H14B 109.5 . . ? H14A C14 H14B 108.1 . . ? C20 C15 N3 120.2(16) . . ? C20 C15 C16 121.3(18) . . ? N3 C15 C16 118.5(16) . . ? C17 C16 C15 116.0(19) . . ? C17 C16 H16 122.0 . . ? C15 C16 H16 122.0 . . ? C16 C17 C18 124(2) . . ? C16 C17 H17 118.1 . . ? C18 C17 H17 118.1 . . ? C19 C18 C17 117(2) . . ? C19 C18 H18 121.6 . . ? C17 C18 H18 121.6 . . ? C18 C19 C20 122.6(19) . . ? C18 C19 H19 118.7 . . ? C20 C19 H19 118.7 . . ? C15 C20 C19 119.2(17) . . ? C15 C20 N4 119.7(19) . . ? C19 C20 N4 121.0(16) . . ? N4 C21 C22 110.7(14) . . ? N4 C21 H21A 109.5 . . ? C22 C21 H21A 109.5 . . ? N4 C21 H21B 109.5 . . ? C22 C21 H21B 109.5 . . ? H21A C21 H21B 108.1 . . ? C23 C22 C24 116.2(17) . . ? C23 C22 C21 122.3(18) . . ? C24 C22 C21 122(2) . . ? C22 C23 C25 123.9(17) . . ? C22 C23 H23 118.1 . . ? C25 C23 H23 118.1 . . ? C26 C24 C22 122(2) . . ? C26 C24 H24 119.1 . . ? C22 C24 H24 119.1 . . ? C27 C25 C23 118.7(18) . . ? C27 C25 H25 120.6 . . ? C23 C25 H25 120.6 . . ? C24 C26 C27 121(2) . . ? C24 C26 H26 119.6 . . ? C27 C26 H26 119.6 . . ? C25 C27 C26 118.3(19) . . ? C25 C27 C28 120.9(18) . . ? C26 C27 C28 120.7(18) . . ? N5 C28 C27 113.0(14) . . ? N5 C28 H28A 109.0 . . ? C27 C28 H28A 109.0 . . ? N5 C28 H28B 109.0 . . ? C27 C28 H28B 109.0 . . ? H28A C28 H28B 107.8 . . ? C34 C29 C30 127.7(19) . . ? C34 C29 N5 114.2(15) . . ? C30 C29 N5 118.0(15) . . ? C29 C30 C31 116.3(19) . . ? C29 C30 H30 121.8 . . ? C31 C30 H30 121.8 . . ? C32 C31 C30 118.3(19) . . ? C32 C31 H31 120.9 . . ? C30 C31 H31 120.9 . . ? C33 C32 C31 120.4(19) . . ? C33 C32 H32 119.8 . . ? C31 C32 H32 119.8 . . ? C32 C33 C34 123.1(18) . . ? C32 C33 H33 118.4 . . ? C34 C33 H33 118.4 . . ? C29 C34 C33 114.2(19) . . ? C29 C34 N6 120.6(18) . . ? C33 C34 N6 125.0(16) . . ? C36 C35 N6 109.9(11) . . ? C36 C35 H35A 109.7 . . ? N6 C35 H35A 109.7 . . ? C36 C35 H35B 109.7 . . ? N6 C35 H35B 109.7 . . ? H35A C35 H35B 108.2 . . ? C37 C36 C38 117.0(14) . . ? C37 C36 C35 121.3(16) . . ? C38 C36 C35 121.6(16) . . ? C39 C37 C36 118.9(17) . . ? C39 C37 H37 120.6 . . ? C36 C37 H37 120.6 . . ? C40 C38 C36 118.6(17) . . ? C40 C38 H38 120.7 . . ? C36 C38 H38 120.7 . . ? C41 C39 C37 124.9(18) . . ? C41 C39 H39 117.6 . . ? C37 C39 H39 117.6 . . ? C41 C40 C38 123.2(17) . . ? C41 C40 H40 118.4 . . ? C38 C40 H40 118.4 . . ? C39 C41 C40 116.8(14) . . ? C39 C41 C42 119.1(16) . . ? C40 C41 C42 123.5(16) . . ? C41 C42 N1 113.6(13) . . ? C41 C42 H42A 108.8 . . ? N1 C42 H42A 108.8 . . ? C41 C42 H42B 108.8 . . ? N1 C42 H42B 108.8 . . ? H42A C42 H42B 107.7 . . ? N7 Pd4 N8 84.6(5) . . ? N7 Pd4 Cl7 91.7(4) . . ? N8 Pd4 Cl7 175.9(4) . . ? N7 Pd4 Cl8 174.0(4) . . ? N8 Pd4 Cl8 89.7(4) . . ? Cl7 Pd4 Cl8 94.01(17) . . ? N9 Pd5 N10 85.5(7) . . ? N9 Pd5 Cl10 175.9(6) . . ? N10 Pd5 Cl10 92.3(5) . . ? N9 Pd5 Cl9 89.4(6) . . ? N10 Pd5 Cl9 173.9(6) . . ? Cl10 Pd5 Cl9 92.6(3) . . ? N11 Pd6 N12 83.4(8) . . ? N11 Pd6 Cl12 172.9(6) . . ? N12 Pd6 Cl12 91.9(7) . . ? N11 Pd6 Cl11 93.1(6) . . ? N12 Pd6 Cl11 176.1(7) . . ? Cl12 Pd6 Cl11 91.8(3) . . ? C43 N7 C84 113.5(14) . . ? C43 N7 Pd4 108.7(9) . . ? C84 N7 Pd4 113.3(11) . . ? C43 N7 H7N 107.0 . . ? C84 N7 H7N 107.0 . . ? Pd4 N7 H7N 107.0 . . ? C49 N8 C48 112.9(14) . . ? C49 N8 Pd4 110.9(11) . . ? C48 N8 Pd4 107.5(9) . . ? C49 N8 H8N 108.5 . . ? C48 N8 H8N 108.5 . . ? Pd4 N8 H8N 108.5 . . ? C57 N9 C56 111.1(19) . . ? C57 N9 Pd5 108.6(13) . . ? C56 N9 Pd5 123.4(16) . . ? C57 N9 H9N 103.9 . . ? C56 N9 H9N 103.9 . . ? Pd5 N9 H9N 103.9 . . ? C63 N10 C62 111.1(17) . . ? C63 N10 Pd5 120.4(14) . . ? C62 N10 Pd5 99.8(11) . . ? C63 N10 H10N 108.3 . . ? C62 N10 H10N 108.3 . . ? Pd5 N10 H10N 108.3 . . ? C71 N11 C70 118(2) . . ? C71 N11 Pd6 108.3(19) . . ? C70 N11 Pd6 111.5(15) . . ? C71 N11 H11N 106.2 . . ? C70 N11 H11N 106.2 . . ? Pd6 N11 H11N 106.2 . . ? C76 N12 C77 113.3(18) . . ? C76 N12 Pd6 108.5(16) . . ? C77 N12 Pd6 109.6(13) . . ? C76 N12 H12N 108.4 . . ? C77 N12 H12N 108.4 . . ? Pd6 N12 H12N 108.4 . . ? C48 C43 C44 118.8(17) . . ? C48 C43 N7 118.2(15) . . ? C44 C43 N7 122.9(13) . . ? C43 C44 C45 121.6(15) . . ? C43 C44 H44 119.2 . . ? C45 C44 H44 119.2 . . ? C44 C45 C46 118.4(17) . . ? C44 C45 H45 120.8 . . ? C46 C45 H45 120.8 . . ? C47 C46 C45 120.3(18) . . ? C47 C46 H46 119.9 . . ? C45 C46 H46 119.9 . . ? C46 C47 C48 119.4(15) . . ? C46 C47 H47 120.3 . . ? C48 C47 H47 120.3 . . ? C43 C48 C47 121.4(16) . . ? C43 C48 N8 117.3(15) . . ? C47 C48 N8 121.3(13) . . ? N8 C49 C50 116.4(15) . . ? N8 C49 H49A 108.2 . . ? C50 C49 H49A 108.2 . . ? N8 C49 H49B 108.2 . . ? C50 C49 H49B 108.2 . . ? H49A C49 H49B 107.3 . . ? C51 C50 C52 120.6(16) . . ? C51 C50 C49 116.2(17) . . ? C52 C50 C49 122.6(15) . . ? C50 C51 C53 118.9(19) . . ? C50 C51 H51 120.6 . . ? C53 C51 H51 120.6 . . ? C50 C52 C54 119.1(17) . . ? C50 C52 H52 120.5 . . ? C54 C52 H52 120.5 . . ? C55 C53 C51 119.7(17) . . ? C55 C53 H53 120.1 . . ? C51 C53 H53 120.1 . . ? C52 C54 C55 121.2(18) . . ? C52 C54 H54 119.4 . . ? C55 C54 H54 119.4 . . ? C53 C55 C54 120.4(15) . . ? C53 C55 C56 117.4(19) . . ? C54 C55 C56 122(2) . . ? N9 C56 C55 108.5(17) . . ? N9 C56 H56A 110.0 . . ? C55 C56 H56A 110.0 . . ? N9 C56 H56B 110.0 . . ? C55 C56 H56B 110.0 . . ? H56A C56 H56B 108.4 . . ? C62 C57 N9 117.6(19) . . ? C62 C57 C58 115(3) . . ? N9 C57 C58 127(2) . . ? C59 C58 C57 122(3) . . ? C59 C58 H58 119.1 . . ? C57 C58 H58 119.1 . . ? C58 C59 C60 124(2) . . ? C58 C59 H59 117.9 . . ? C60 C59 H59 117.9 . . ? C59 C60 C61 118(3) . . ? C59 C60 H60 120.8 . . ? C61 C60 H60 120.8 . . ? C60 C61 C62 113(2) . . ? C60 C61 H61 123.7 . . ? C62 C61 H61 123.7 . . ? C57 C62 C61 128(2) . . ? C57 C62 N10 121(2) . . ? C61 C62 N10 110.9(16) . . ? N10 C63 C64 112(2) . . ? N10 C63 H63A 109.1 . . ? C64 C63 H63A 109.1 . . ? N10 C63 H63B 109.1 . . ? C64 C63 H63B 109.1 . . ? H63A C63 H63B 107.9 . . ? C65 C64 C66 119(2) . . ? C65 C64 C63 117(2) . . ? C66 C64 C63 123(2) . . ? C64 C65 C67 121(2) . . ? C64 C65 H65 119.7 . . ? C67 C65 H65 119.7 . . ? C68 C66 C64 121(2) . . ? C68 C66 H66 119.3 . . ? C64 C66 H66 119.3 . . ? C69 C67 C65 119(2) . . ? C69 C67 H67 120.5 . . ? C65 C67 H67 120.5 . . ? C66 C68 C69 121(2) . . ? C66 C68 H68 119.5 . . ? C69 C68 H68 119.5 . . ? C68 C69 C67 118(2) . . ? C68 C69 C70 123(3) . . ? C67 C69 C70 119(2) . . ? N11 C70 C69 111(2) . . ? N11 C70 H70A 109.4 . . ? C69 C70 H70A 109.4 . . ? N11 C70 H70B 109.4 . . ? C69 C70 H70B 109.4 . . ? H70A C70 H70B 108.0 . . ? C76 C71 C72 124(3) . . ? C76 C71 N11 119(3) . . ? C72 C71 N11 116(3) . . ? C71 C72 C73 115(3) . . ? C71 C72 H72 122.4 . . ? C73 C72 H72 122.4 . . ? C72 C73 C74 122(4) . . ? C72 C73 H73 118.8 . . ? C74 C73 H73 118.8 . . ? C75 C74 C73 116(3) . . ? C75 C74 H74 122.0 . . ? C73 C74 H74 122.0 . . ? C74 C75 C76 124(3) . . ? C74 C75 H75 118.2 . . ? C76 C75 H75 118.2 . . ? C71 C76 C75 118(2) . . ? C71 C76 N12 118(2) . . ? C75 C76 N12 124(3) . . ? C78 C77 N12 114.3(18) . . ? C78 C77 H77A 108.7 . . ? N12 C77 H77A 108.7 . . ? C78 C77 H77B 108.7 . . ? N12 C77 H77B 108.7 . . ? H77A C77 H77B 107.6 . . ? C80 C78 C79 121(2) . . ? C80 C78 C77 125(2) . . ? C79 C78 C77 114(3) . . ? C81 C79 C78 118(2) . . ? C81 C79 H79 120.8 . . ? C78 C79 H79 120.8 . . ? C78 C80 C82 119(2) . . ? C78 C80 H80 120.7 . . ? C82 C80 H80 120.7 . . ? C79 C81 C83 121(2) . . ? C79 C81 H81 119.6 . . ? C83 C81 H81 119.6 . . ? C83 C82 C80 125(2) . . ? C83 C82 H82 117.4 . . ? C80 C82 H82 117.4 . . ? C82 C83 C84 125.4(19) . . ? C82 C83 C81 115.8(19) . . ? C84 C83 C81 118.9(18) . . ? C83 C84 N7 114.2(12) . . ? C83 C84 H84A 108.7 . . ? N7 C84 H84A 108.7 . . ? C83 C84 H84B 108.7 . . ? N7 C84 H84B 108.7 . . ? H84A C84 H84B 107.6 . . ? N13 Pd7 N14 84.7(5) . . ? N13 Pd7 Cl14 169.1(4) . . ? N14 Pd7 Cl14 90.3(3) . . ? N13 Pd7 Cl13 91.3(4) . . ? N14 Pd7 Cl13 175.1(4) . . ? Cl14 Pd7 Cl13 94.03(16) . . ? N15 Pd8 N16 83.1(6) . . ? N15 Pd8 Cl15 90.8(5) . . ? N16 Pd8 Cl15 173.7(5) . . ? N15 Pd8 Cl16 176.1(4) . . ? N16 Pd8 Cl16 94.2(5) . . ? Cl15 Pd8 Cl16 91.93(19) . . ? N18 Pd9 N17 85.9(6) . . ? N18 Pd9 Cl17 174.9(4) . . ? N17 Pd9 Cl17 89.5(4) . . ? N18 Pd9 Cl18 91.4(5) . . ? N17 Pd9 Cl18 177.0(5) . . ? Cl17 Pd9 Cl18 93.22(19) . . ? C85 N13 C126 112.8(13) . . ? C85 N13 Pd7 106.1(9) . . ? C126 N13 Pd7 113.3(9) . . ? C85 N13 H13N 108.1 . . ? C126 N13 H13N 108.1 . . ? Pd7 N13 H13N 108.1 . . ? C90 N14 C91 115.5(14) . . ? C90 N14 Pd7 107.2(11) . . ? C91 N14 Pd7 116.1(11) . . ? C90 N14 H14N 105.7 . . ? C91 N14 H14N 105.7 . . ? Pd7 N14 H14N 105.7 . . ? C99 N15 C98 114.4(15) . . ? C99 N15 Pd8 110.2(11) . . ? C98 N15 Pd8 107.8(10) . . ? C99 N15 H15N 108.1 . . ? C98 N15 H15N 108.1 . . ? Pd8 N15 H15N 108.1 . . ? C104 N16 C105 113.8(16) . . ? C104 N16 Pd8 108.3(12) . . ? C105 N16 Pd8 115.6(12) . . ? C104 N16 H16N 106.2 . . ? C105 N16 H16N 106.2 . . ? Pd8 N16 H16N 106.2 . . ? C112 N17 C113 109.9(13) . . ? C112 N17 Pd9 108.5(10) . . ? C113 N17 Pd9 108.0(9) . . ? C112 N17 H17N 110.2 . . ? C113 N17 H17N 110.2 . . ? Pd9 N17 H17N 110.2 . . ? C118 N18 C119 115.0(15) . . ? C118 N18 Pd9 109.1(10) . . ? C119 N18 Pd9 116.3(11) . . ? C118 N18 H18N 105.1 . . ? C119 N18 H18N 105.1 . . ? Pd9 N18 H18N 105.1 . . ? C90 C85 C86 121.0(19) . . ? C90 C85 N13 120.2(15) . . ? C86 C85 N13 118.8(16) . . ? C87 C86 C85 116.3(17) . . ? C87 C86 H86 121.8 . . ? C85 C86 H86 121.8 . . ? C88 C87 C86 123.2(17) . . ? C88 C87 H87 118.4 . . ? C86 C87 H87 118.4 . . ? C87 C88 C89 118.2(19) . . ? C87 C88 H88 120.9 . . ? C89 C88 H88 120.9 . . ? C90 C89 C88 119.1(16) . . ? C90 C89 H89 120.5 . . ? C88 C89 H89 120.5 . . ? C85 C90 C89 121.9(15) . . ? C85 C90 N14 117.7(17) . . ? C89 C90 N14 120.3(15) . . ? N14 C91 C92 109.7(13) . . ? N14 C91 H91A 109.7 . . ? C92 C91 H91A 109.7 . . ? N14 C91 H91B 109.7 . . ? C92 C91 H91B 109.7 . . ? H91A C91 H91B 108.2 . . ? C93 C92 C94 119.2(16) . . ? C93 C92 C91 121.2(15) . . ? C94 C92 C91 119.5(16) . . ? C95 C93 C92 119.2(17) . . ? C95 C93 H93 120.4 . . ? C92 C93 H93 120.4 . . ? C96 C94 C92 119.1(19) . . ? C96 C94 H94 120.4 . . ? C92 C94 H94 120.4 . . ? C93 C95 C97 121.2(18) . . ? C93 C95 H95 119.4 . . ? C97 C95 H95 119.4 . . ? C97 C96 C94 121.3(17) . . ? C97 C96 H96 119.3 . . ? C94 C96 H96 119.3 . . ? C96 C97 C95 119.5(16) . . ? C96 C97 C98 120.3(16) . . ? C95 C97 C98 119.9(18) . . ? N15 C98 C97 113.7(12) . . ? N15 C98 H98A 108.8 . . ? C97 C98 H98A 108.8 . . ? N15 C98 H98B 108.8 . . ? C97 C98 H98B 108.8 . . ? H98A C98 H98B 107.7 . . ? C104 C99 C100 124.7(19) . . ? C104 C99 N15 116.3(16) . . ? C100 C99 N15 119.0(18) . . ? C101 C100 C99 115(2) . . ? C101 C100 H100 122.3 . . ? C99 C100 H100 122.3 . . ? C100 C101 C102 123(2) . . ? C100 C101 H101 118.3 . . ? C102 C101 H101 118.3 . . ? C103 C102 C101 116(2) . . ? C103 C102 H102 121.8 . . ? C101 C102 H102 121.8 . . ? C102 C103 C104 120(2) . . ? C102 C103 H103 120.0 . . ? C104 C103 H103 120.0 . . ? C99 C104 C103 120.0(18) . . ? C99 C104 N16 119.7(18) . . ? C103 C104 N16 120.1(19) . . ? C106 C105 N16 110.7(14) . . ? C106 C105 H10A 109.5 . . ? N16 C105 H10A 109.5 . . ? C106 C105 H10B 109.5 . . ? N16 C105 H10B 109.5 . . ? H10A C105 H10B 108.1 . . ? C108 C106 C107 119.0(18) . . ? C108 C106 C105 121(2) . . ? C107 C106 C105 120.2(17) . . ? C106 C107 C109 119.6(18) . . ? C106 C107 H107 120.2 . . ? C109 C107 H107 120.2 . . ? C106 C108 C110 124(2) . . ? C106 C108 H108 118.1 . . ? C110 C108 H108 118.1 . . ? C111 C109 C107 120.1(19) . . ? C111 C109 H109 119.9 . . ? C107 C109 H109 119.9 . . ? C108 C110 C111 115.9(17) . . ? C108 C110 H110 122.0 . . ? C111 C110 H110 122.0 . . ? C109 C111 C110 121.1(16) . . ? C109 C111 C112 116.7(19) . . ? C110 C111 C112 122.2(16) . . ? N17 C112 C111 116.5(13) . . ? N17 C112 H11A 108.2 . . ? C111 C112 H11A 108.2 . . ? N17 C112 H11B 108.2 . . ? C111 C112 H11B 108.2 . . ? H11A C112 H11B 107.3 . . ? C118 C113 C114 132(2) . . ? C118 C113 N17 111.6(15) . . ? C114 C113 N17 116.7(16) . . ? C113 C114 C115 112.8(19) . . ? C113 C114 H114 123.6 . . ? C115 C114 H114 123.6 . . ? C116 C115 C114 119(2) . . ? C116 C115 H115 120.4 . . ? C114 C115 H115 120.4 . . ? C115 C116 C117 124(2) . . ? C115 C116 H116 117.9 . . ? C117 C116 H116 117.9 . . ? C116 C117 C118 117.7(19) . . ? C116 C117 H117 121.2 . . ? C118 C117 H117 121.2 . . ? C113 C118 C117 114.1(18) . . ? C113 C118 N18 123.8(18) . . ? C117 C118 N18 122.1(16) . . ? N18 C119 C120 111.3(13) . . ? N18 C119 H11C 109.4 . . ? C120 C119 H11C 109.4 . . ? N18 C119 H11D 109.4 . . ? C120 C119 H11D 109.4 . . ? H11C C119 H11D 108.0 . . ? C121 C120 C122 118.8(14) . . ? C121 C120 C119 116.3(15) . . ? C122 C120 C119 124.9(16) . . ? C120 C121 C123 122.0(16) . . ? C120 C121 H121 119.0 . . ? C123 C121 H121 119.0 . . ? C124 C122 C120 120.9(17) . . ? C124 C122 H122 119.5 . . ? C120 C122 H122 119.5 . . ? C121 C123 C125 116.8(15) . . ? C121 C123 H123 121.6 . . ? C125 C123 H123 121.6 . . ? C125 C124 C122 122.3(17) . . ? C125 C124 H124 118.8 . . ? C122 C124 H124 118.8 . . ? C124 C125 C123 119.1(13) . . ? C124 C125 C126 125.1(16) . . ? C123 C125 C126 115.4(15) . . ? C125 C126 N13 112.7(13) . . ? C125 C126 H12A 109.1 . . ? N13 C126 H12A 109.1 . . ? C125 C126 H12B 109.1 . . ? N13 C126 H12B 109.1 . . ? H12A C126 H12B 107.8 . . ? N19 Pd10 N20 84.0(5) . . ? N19 Pd10 Cl19 91.2(4) . . ? N20 Pd10 Cl19 175.1(4) . . ? N19 Pd10 Cl20 174.4(4) . . ? N20 Pd10 Cl20 90.3(4) . . ? Cl19 Pd10 Cl20 94.40(17) . . ? N21 Pd11 N22 85.1(7) . . ? N21 Pd11 Cl21 86.7(5) . . ? N22 Pd11 Cl21 168.9(5) . . ? N21 Pd11 Cl22 179.2(5) . . ? N22 Pd11 Cl22 95.3(5) . . ? Cl21 Pd11 Cl22 92.8(3) . . ? N24 Pd12 N23 85.5(8) . . ? N24 Pd12 Cl24 90.3(6) . . ? N23 Pd12 Cl24 174.3(6) . . ? N24 Pd12 Cl23 176.2(6) . . ? N23 Pd12 Cl23 91.5(6) . . ? Cl24 Pd12 Cl23 92.9(3) . . ? C127 N19 C168 112.3(14) . . ? C127 N19 Pd10 109.9(9) . . ? C168 N19 Pd10 112.3(11) . . ? C127 N19 H19N 107.3 . . ? C168 N19 H19N 107.3 . . ? Pd10 N19 H19N 107.3 . . ? C132 N20 C133 115.8(14) . . ? C132 N20 Pd10 106.1(10) . . ? C133 N20 Pd10 110.7(10) . . ? C132 N20 H20N 108.0 . . ? C133 N20 H20N 108.0 . . ? Pd10 N20 H20N 108.0 . . ? C141 N21 C140 112.3(19) . . ? C141 N21 Pd11 105.2(13) . . ? C140 N21 Pd11 120.1(15) . . ? C141 N21 H21N 106.1 . . ? C140 N21 H21N 106.1 . . ? Pd11 N21 H21N 106.1 . . ? C147 N22 C146 109.4(16) . . ? C147 N22 Pd11 122.0(13) . . ? C146 N22 Pd11 105.4(11) . . ? C147 N22 H22N 106.3 . . ? C146 N22 H22N 106.3 . . ? Pd11 N22 H22N 106.3 . . ? C155 N23 C154 120(2) . . ? C155 N23 Pd12 103.1(18) . . ? C154 N23 Pd12 111.2(15) . . ? C155 N23 H23N 107.4 . . ? C154 N23 H23N 107.4 . . ? Pd12 N23 H23N 107.4 . . ? C181 N24 C161 113.6(18) . . ? C181 N24 Pd12 106.0(15) . . ? C161 N24 Pd12 109.7(13) . . ? C181 N24 H24N 109.1 . . ? C161 N24 H24N 109.1 . . ? Pd12 N24 H24N 109.1 . . ? C128 C127 C132 120.7(16) . . ? C128 C127 N19 123.7(14) . . ? C132 C127 N19 115.3(15) . . ? C127 C128 C129 122.4(16) . . ? C127 C128 H128 118.8 . . ? C129 C128 H128 118.8 . . ? C128 C129 C130 117(2) . . ? C128 C129 H129 121.5 . . ? C130 C129 H129 121.5 . . ? C129 C130 C131 121.0(19) . . ? C129 C130 H130 119.5 . . ? C131 C130 H130 119.5 . . ? C132 C131 C130 121.1(15) . . ? C132 C131 H131 119.5 . . ? C130 C131 H131 119.5 . . ? C131 C132 C127 117.7(16) . . ? C131 C132 N20 121.8(14) . . ? C127 C132 N20 120.4(16) . . ? N20 C133 C134 111.4(14) . . ? 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 117.8(15) . . ? C135 C134 C133 118.0(16) . . ? C136 C134 C133 124.2(15) . . ? C137 C135 C134 119.3(17) . . ? C137 C135 H135 120.3 . . ? C134 C135 H135 120.3 . . ? C138 C136 C134 119.9(18) . . ? C138 C136 H136 120.1 . . ? C134 C136 H136 120.1 . . ? C139 C137 C135 121.3(17) . . ? C139 C137 H137 119.3 . . ? C135 C137 H137 119.3 . . ? C136 C138 C139 124(2) . . ? C136 C138 H138 118.0 . . ? C139 C138 H138 118.0 . . ? C137 C139 C138 117.6(17) . . ? C137 C139 C140 120(2) . . ? C138 C139 C140 123(2) . . ? N21 C140 C139 113.7(17) . . ? N21 C140 H14C 108.8 . . ? C139 C140 H14C 108.8 . . ? N21 C140 H14D 108.8 . . ? C139 C140 H14D 108.8 . . ? H14C C140 H14D 107.7 . . ? C146 C141 N21 125(2) . . ? C146 C141 C142 113(3) . . ? N21 C141 C142 122(2) . . ? C143 C142 C141 120(2) . . ? C143 C142 H142 120.2 . . ? C141 C142 H142 120.2 . . ? C142 C143 C144 120(3) . . ? C142 C143 H143 119.8 . . ? C144 C143 H143 119.8 . . ? C145 C144 C143 122(3) . . ? C145 C144 H144 119.2 . . ? C143 C144 H144 119.2 . . ? C146 C145 C144 112(2) . . ? C146 C145 H145 124.0 . . ? C144 C145 H145 124.0 . . ? C141 C146 C145 133(2) . . ? C141 C146 N22 112(2) . . ? C145 C146 N22 114.5(18) . . ? N22 C147 C148 111.0(18) . . ? N22 C147 H14E 109.4 . . ? C148 C147 H14E 109.4 . . ? N22 C147 H14F 109.4 . . ? C148 C147 H14F 109.4 . . ? H14E C147 H14F 108.0 . . ? C150 C148 C149 120(2) . . ? C150 C148 C147 123(2) . . ? C149 C148 C147 118(2) . . ? C151 C149 C148 118(2) . . ? C151 C149 H149 121.0 . . ? C148 C149 H149 121.0 . . ? C148 C150 C152 126(2) . . ? C148 C150 H150 117.0 . . ? C152 C150 H150 117.0 . . ? C149 C151 C153 124(2) . . ? C149 C151 H151 117.9 . . ? C153 C151 H151 117.9 . . ? C150 C152 C153 116(2) . . ? C150 C152 H152 121.9 . . ? C153 C152 H152 121.9 . . ? C152 C153 C154 127(2) . . ? C152 C153 C151 116(2) . . ? C154 C153 C151 118(2) . . ? C153 C154 N23 116(2) . . ? C153 C154 H15A 108.3 . . ? N23 C154 H15A 108.3 . . ? C153 C154 H15B 108.3 . . ? N23 C154 H15B 108.3 . . ? H15A C154 H15B 107.4 . . ? C181 C155 N23 125(3) . . ? C181 C155 C156 118(3) . . ? N23 C155 C156 117(3) . . ? C157 C156 C155 120(2) . . ? C157 C156 H156 120.2 . . ? C155 C156 H156 120.2 . . ? C158 C157 C156 120(3) . . ? C158 C157 H157 120.2 . . ? C156 C157 H157 120.2 . . ? C157 C158 C159 124(3) . . ? C157 C158 H158 118.2 . . ? C159 C158 H158 118.2 . . ? C181 C159 C158 117(3) . . ? C181 C159 H159 121.6 . . ? C158 C159 H159 121.6 . . ? N24 C161 C162 113.7(17) . . ? N24 C161 H16A 108.8 . . ? C162 C161 H16A 108.8 . . ? N24 C161 H16B 108.8 . . ? C162 C161 H16B 108.8 . . ? H16A C161 H16B 107.7 . . ? C163 C162 C164 117(2) . . ? C163 C162 C161 121(2) . . ? C164 C162 C161 122(2) . . ? C165 C163 C162 121(2) . . ? C165 C163 H163 119.3 . . ? C162 C163 H163 119.3 . . ? C166 C164 C162 122(2) . . ? C166 C164 H164 118.8 . . ? C162 C164 H164 118.8 . . ? C163 C165 C167 122(2) . . ? C163 C165 H165 119.0 . . ? C167 C165 H165 119.0 . . ? C164 C166 C167 120(2) . . ? C164 C166 H166 119.8 . . ? C167 C166 H166 119.8 . . ? C165 C167 C166 116(2) . . ? C165 C167 C168 123.7(18) . . ? C166 C167 C168 120(2) . . ? C167 C168 N19 114.4(13) . . ? C167 C168 H16C 108.6 . . ? N19 C168 H16C 108.6 . . ? C167 C168 H16D 108.6 . . ? N19 C168 H16D 108.6 . . ? H16C C168 H16D 107.6 . . ? C155 C181 C159 122(3) . . ? C155 C181 N24 117(2) . . ? C159 C181 N24 121(2) . . ? C2G C1G C6G 113.5(17) . . ? C2G C1G C7G 110.3(17) . . ? C6G C1G C7G 85.1(14) . . ? C2G C1G H1G 114.8 . . ? C6G C1G H1G 114.8 . . ? C7G C1G H1G 114.8 . . ? C3G C2G C1G 119(2) . . ? C3G C2G C8G 121(2) . . ? C1G C2G C8G 120.2(19) . . ? C2G C3G C4G 119(2) . . ? C2G C3G H3G 120.4 . . ? C4G C3G H3G 120.4 . . ? C5G C4G C3G 107(2) . . ? C5G C4G H4G1 110.4 . . ? C3G C4G H4G1 110.4 . . ? C5G C4G H4G2 110.4 . . ? C3G C4G H4G2 110.4 . . ? H4G1 C4G H4G2 108.6 . . ? C6G C5G C4G 114.4(19) . . ? C6G C5G C7G 84.6(15) . . ? C4G C5G C7G 107.7(19) . . ? C6G C5G H5G 115.4 . . ? C4G C5G H5G 115.4 . . ? C7G C5G H5G 115.4 . . ? C10G C6G C5G 113.1(17) . . ? C10G C6G C9G 107.3(16) . . ? C5G C6G C9G 115.1(16) . . ? C10G C6G C1G 114.8(17) . . ? C5G C6G C1G 88.1(14) . . ? C9G C6G C1G 117.6(16) . . ? C1G C7G C5G 84.4(15) . . ? C1G C7G H7G1 114.6 . . ? C5G C7G H7G1 114.6 . . ? C1G C7G H7G2 114.6 . . ? C5G C7G H7G2 114.6 . . ? H7G1 C7G H7G2 111.7 . . ? C2G C8G H8G1 109.5 . . ? C2G C8G H8G2 109.5 . . ? H8G1 C8G H8G2 109.5 . . ? C2G C8G H8G3 109.5 . . ? H8G1 C8G H8G3 109.5 . . ? H8G2 C8G H8G3 109.5 . . ? C6G C9G H9G1 109.5 . . ? C6G C9G H9G2 109.5 . . ? H9G1 C9G H9G2 109.5 . . ? C6G C9G H9G3 109.5 . . ? H9G1 C9G H9G3 109.5 . . ? H9G2 C9G H9G3 109.5 . . ? C6G C10G H10C 109.5 . . ? C6G C10G H10D 109.5 . . ? H10C C10G H10D 109.5 . . ? C6G C10G H10E 109.5 . . ? H10C C10G H10E 109.5 . . ? H10D C10G H10E 109.5 . . ? C12G C11G C16G 111(2) . . ? C12G C11G C17G 110(2) . . ? C16G C11G C17G 85.8(17) . . ? C12G C11G H11G 115.5 . . ? C16G C11G H11G 115.5 . . ? C17G C11G H11G 115.5 . . ? C13G C12G C11G 117(3) . . ? C13G C12G C18G 121(3) . . ? C11G C12G C18G 120(3) . . ? C12G C13G C14G 121(3) . . ? C12G C13G H13G 119.5 . . ? C14G C13G H13G 119.5 . . ? C15G C14G C13G 107(2) . . ? C15G C14G H14G 110.4 . . ? C13G C14G H14G 110.4 . . ? C15G C14G H14H 110.4 . . ? C13G C14G H14H 110.4 . . ? H14G C14G H14H 108.6 . . ? C14G C15G C16G 110(2) . . ? C14G C15G C17G 107(2) . . ? C16G C15G C17G 85.3(18) . . ? C14G C15G H15G 116.8 . . ? C16G C15G H15G 116.8 . . ? C17G C15G H15G 116.8 . . ? C20G C16G C15G 114(2) . . ? C20G C16G C19G 110(2) . . ? C15G C16G C19G 111(2) . . ? C20G C16G C11G 117(2) . . ? C15G C16G C11G 89.1(17) . . ? C19G C16G C11G 114.9(19) . . ? C11G C17G C15G 86.1(18) . . ? C11G C17G H17G 114.3 . . ? C15G C17G H17G 114.3 . . ? C11G C17G H17H 114.3 . . ? C15G C17G H17H 114.3 . . ? H17G C17G H17H 111.5 . . ? C12G C18G H18G 109.5 . . ? C12G C18G H18H 109.5 . . ? H18G C18G H18H 109.5 . . ? C12G C18G H18I 109.5 . . ? H18G C18G H18I 109.5 . . ? H18H C18G H18I 109.5 . . ? C16G C19G H19G 109.5 . . ? C16G C19G H19H 109.5 . . ? H19G C19G H19H 109.5 . . ? C16G C19G H19I 109.5 . . ? H19G C19G H19I 109.5 . . ? H19H C19G H19I 109.5 . . ? C16G C20G H20C 109.5 . . ? C16G C20G H20D 109.5 . . ? H20C C20G H20D 109.5 . . ? C16G C20G H20E 109.5 . . ? H20C C20G H20E 109.5 . . ? H20D C20G H20E 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 2.023(12) . ? Pd1 N2 2.051(15) . ? Pd1 Cl2 2.310(3) . ? Pd1 Cl1 2.321(5) . ? Pd2 N3 2.064(14) . ? Pd2 N4 2.068(16) . ? Pd2 Cl3 2.296(5) . ? Pd2 Cl4 2.309(4) . ? Pd3 N6 2.021(14) . ? Pd3 N5 2.061(15) . ? Pd3 Cl6 2.295(5) . ? Pd3 Cl5 2.307(5) . ? N1 C1 1.40(3) . ? N1 C42 1.514(19) . ? N1 H1N 1.0000 . ? N2 C7 1.48(2) . ? N2 C6 1.498(19) . ? N2 H2N 1.0000 . ? N3 C15 1.42(2) . ? N3 C14 1.54(2) . ? N3 H3N 1.0000 . ? N4 C20 1.46(2) . ? N4 C21 1.48(2) . ? N4 H4N 1.0000 . ? N5 C28 1.492(19) . ? N5 C29 1.52(2) . ? N5 H5N 1.0000 . ? N6 C34 1.43(2) . ? N6 C35 1.528(17) . ? N6 H6N 1.0000 . ? C1 C2 1.42(2) . ? C1 C6 1.45(3) . ? C2 C3 1.36(3) . ? C2 H2 0.9500 . ? C3 C4 1.35(3) . ? C3 H3 0.9500 . ? C4 C5 1.37(3) . ? C4 H4 0.9500 . ? C5 C6 1.40(3) . ? C5 H5 0.9500 . ? C7 C8 1.46(2) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C10 1.39(2) . ? C8 C9 1.39(3) . ? C9 C11 1.40(3) . ? C9 H9 0.9500 . ? C10 C12 1.40(2) . ? C10 H10 0.9500 . ? C11 C13 1.40(2) . ? C11 H11 0.9500 . ? C12 C13 1.47(3) . ? C12 H12 0.9500 . ? C13 C14 1.52(2) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C20 1.30(2) . ? C15 C16 1.47(2) . ? C16 C17 1.36(3) . ? C16 H16 0.9500 . ? C17 C18 1.38(3) . ? C17 H17 0.9500 . ? C18 C19 1.37(3) . ? C18 H18 0.9500 . ? C19 C20 1.41(3) . ? C19 H19 0.9500 . ? C21 C22 1.50(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.36(3) . ? C22 C24 1.37(3) . ? C23 C25 1.39(2) . ? C23 H23 0.9500 . ? C24 C26 1.36(3) . ? C24 H24 0.9500 . ? C25 C27 1.36(3) . ? C25 H25 0.9500 . ? C26 C27 1.40(3) . ? C26 H26 0.9500 . ? C27 C28 1.55(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C34 1.35(2) . ? C29 C30 1.37(3) . ? C30 C31 1.43(3) . ? C30 H30 0.9500 . ? C31 C32 1.41(3) . ? C31 H31 0.9500 . ? C32 C33 1.35(3) . ? C32 H32 0.9500 . ? C33 C34 1.41(3) . ? C33 H33 0.9500 . ? C35 C36 1.494(19) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.37(2) . ? C36 C38 1.46(3) . ? C37 C39 1.37(2) . ? C37 H37 0.9500 . ? C38 C40 1.35(2) . ? C38 H38 0.9500 . ? C39 C41 1.33(2) . ? C39 H39 0.9500 . ? C40 C41 1.36(2) . ? C40 H40 0.9500 . ? C41 C42 1.513(18) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? Pd4 N7 2.027(15) . ? Pd4 N8 2.041(13) . ? Pd4 Cl7 2.295(4) . ? Pd4 Cl8 2.298(5) . ? Pd5 N9 2.02(2) . ? Pd5 N10 2.07(2) . ? Pd5 Cl10 2.282(8) . ? Pd5 Cl9 2.303(9) . ? Pd6 N11 2.04(2) . ? Pd6 N12 2.04(2) . ? Pd6 Cl12 2.290(10) . ? Pd6 Cl11 2.305(7) . ? N7 C43 1.49(2) . ? N7 C84 1.51(2) . ? N7 H7N 1.0000 . ? N8 C49 1.46(2) . ? N8 C48 1.50(2) . ? N8 H8N 1.0000 . ? N9 C57 1.43(3) . ? N9 C56 1.46(3) . ? N9 H9N 1.0000 . ? N10 C63 1.45(2) . ? N10 C62 1.62(3) . ? N10 H10N 1.0000 . ? N11 C71 1.39(3) . ? N11 C70 1.53(3) . ? N11 H11N 1.0000 . ? N12 C76 1.40(3) . ? N12 C77 1.54(3) . ? N12 H12N 1.0000 . ? C43 C48 1.343(19) . ? C43 C44 1.36(3) . ? C44 C45 1.37(3) . ? C44 H44 0.9500 . ? C45 C46 1.39(2) . ? C45 H45 0.9500 . ? C46 C47 1.33(2) . ? C46 H46 0.9500 . ? C47 C48 1.38(2) . ? C47 H47 0.9500 . ? C49 C50 1.52(2) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.38(2) . ? C50 C52 1.38(3) . ? C51 C53 1.45(2) . ? C51 H51 0.9500 . ? C52 C54 1.39(2) . ? C52 H52 0.9500 . ? C53 C55 1.34(3) . ? C53 H53 0.9500 . ? C54 C55 1.39(3) . ? C54 H54 0.9500 . ? C55 C56 1.55(3) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C62 1.27(3) . ? C57 C58 1.45(3) . ? C58 C59 1.25(4) . ? C58 H58 0.9500 . ? C59 C60 1.40(4) . ? C59 H59 0.9500 . ? C60 C61 1.41(3) . ? C60 H60 0.9500 . ? C61 C62 1.46(3) . ? C61 H61 0.9500 . ? C63 C64 1.50(3) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.33(3) . ? C64 C66 1.39(4) . ? C65 C67 1.41(3) . ? C65 H65 0.9500 . ? C66 C68 1.34(3) . ? C66 H66 0.9500 . ? C67 C69 1.40(4) . ? C67 H67 0.9500 . ? C68 C69 1.37(3) . ? C68 H68 0.9500 . ? C69 C70 1.56(4) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C76 1.38(4) . ? C71 C72 1.40(4) . ? C72 C73 1.42(5) . ? C72 H72 0.9500 . ? C73 C74 1.45(5) . ? C73 H73 0.9500 . ? C74 C75 1.38(4) . ? C74 H74 0.9500 . ? C75 C76 1.39(3) . ? C75 H75 0.9500 . ? C77 C78 1.49(3) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 C80 1.33(3) . ? C78 C79 1.47(4) . ? C79 C81 1.39(3) . ? C79 H79 0.9500 . ? C80 C82 1.41(3) . ? C80 H80 0.9500 . ? C81 C83 1.46(3) . ? C81 H81 0.9500 . ? C82 C83 1.37(3) . ? C82 H82 0.9500 . ? C83 C84 1.46(3) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? Pd7 N13 2.020(11) . ? Pd7 N14 2.047(15) . ? Pd7 Cl14 2.311(3) . ? Pd7 Cl13 2.326(5) . ? Pd8 N15 2.034(13) . ? Pd8 N16 2.075(17) . ? Pd8 Cl15 2.288(5) . ? Pd8 Cl16 2.322(5) . ? Pd9 N18 2.001(17) . ? Pd9 N17 2.027(15) . ? Pd9 Cl17 2.298(5) . ? Pd9 Cl18 2.300(5) . ? N13 C85 1.45(2) . ? N13 C126 1.535(18) . ? N13 H13N 1.0000 . ? N14 C90 1.448(19) . ? N14 C91 1.52(2) . ? N14 H14N 1.0000 . ? N15 C99 1.45(2) . ? N15 C98 1.52(2) . ? N15 H15N 1.0000 . ? N16 C104 1.44(2) . ? N16 C105 1.53(2) . ? N16 H16N 1.0000 . ? N17 C112 1.508(19) . ? N17 C113 1.65(2) . ? N17 H17N 1.0000 . ? N18 C118 1.49(2) . ? N18 C119 1.50(2) . ? N18 H18N 1.0000 . ? C85 C90 1.33(2) . ? C85 C86 1.43(2) . ? C86 C87 1.39(3) . ? C86 H86 0.9500 . ? C87 C88 1.37(3) . ? C87 H87 0.9500 . ? C88 C89 1.41(2) . ? C88 H88 0.9500 . ? C89 C90 1.39(3) . ? C89 H89 0.9500 . ? C91 C92 1.59(2) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 C93 1.36(3) . ? C92 C94 1.42(2) . ? C93 C95 1.35(2) . ? C93 H93 0.9500 . ? C94 C96 1.36(3) . ? C94 H94 0.9500 . ? C95 C97 1.39(2) . ? C95 H95 0.9500 . ? C96 C97 1.32(3) . ? C96 H96 0.9500 . ? C97 C98 1.57(2) . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C99 C104 1.36(3) . ? C99 C100 1.40(3) . ? C100 C101 1.33(4) . ? C100 H100 0.9500 . ? C101 C102 1.50(4) . ? C101 H101 0.9500 . ? C102 C103 1.37(3) . ? C102 H102 0.9500 . ? C103 C104 1.39(3) . ? C103 H103 0.9500 . ? C105 C106 1.53(3) . ? C105 H10A 0.9900 . ? C105 H10B 0.9900 . ? C106 C108 1.38(3) . ? C106 C107 1.39(3) . ? C107 C109 1.40(3) . ? C107 H107 0.9500 . ? C108 C110 1.38(3) . ? C108 H108 0.9500 . ? C109 C111 1.38(3) . ? C109 H109 0.9500 . ? C110 C111 1.43(3) . ? C110 H110 0.9500 . ? C111 C112 1.53(2) . ? C112 H11A 0.9900 . ? C112 H11B 0.9900 . ? C113 C118 1.29(2) . ? C113 C114 1.31(3) . ? C114 C115 1.43(3) . ? C114 H114 0.9500 . ? C115 C116 1.32(3) . ? C115 H115 0.9500 . ? C116 C117 1.33(3) . ? C116 H116 0.9500 . ? C117 C118 1.43(3) . ? C117 H117 0.9500 . ? C119 C120 1.508(19) . ? C119 H11C 0.9900 . ? C119 H11D 0.9900 . ? C120 C121 1.37(2) . ? C120 C122 1.38(2) . ? C121 C123 1.40(2) . ? C121 H121 0.9500 . ? C122 C124 1.37(2) . ? C122 H122 0.9500 . ? C123 C125 1.46(2) . ? C123 H123 0.9500 . ? C124 C125 1.33(2) . ? C124 H124 0.9500 . ? C125 C126 1.505(18) . ? C126 H12A 0.9900 . ? C126 H12B 0.9900 . ? Pd10 N19 2.058(14) . ? Pd10 N20 2.080(13) . ? Pd10 Cl19 2.279(4) . ? Pd10 Cl20 2.303(4) . ? Pd11 N21 1.985(18) . ? Pd11 N22 2.03(2) . ? Pd11 Cl21 2.286(8) . ? Pd11 Cl22 2.301(7) . ? Pd12 N24 2.050(19) . ? Pd12 N23 2.11(2) . ? Pd12 Cl24 2.281(9) . ? Pd12 Cl23 2.303(7) . ? N19 C127 1.45(2) . ? N19 C168 1.54(2) . ? N19 H19N 1.0000 . ? N20 C132 1.44(2) . ? N20 C133 1.46(2) . ? N20 H20N 1.0000 . ? N21 C141 1.45(3) . ? N21 C140 1.49(2) . ? N21 H21N 1.0000 . ? N22 C147 1.52(2) . ? N22 C146 1.58(3) . ? N22 H22N 1.0000 . ? N23 C155 1.41(3) . ? N23 C154 1.49(3) . ? N23 H23N 1.0000 . ? N24 C181 1.47(3) . ? N24 C161 1.51(3) . ? N24 H24N 1.0000 . ? C127 C128 1.35(2) . ? C127 C132 1.41(2) . ? C128 C129 1.39(3) . ? C128 H128 0.9500 . ? C129 C130 1.39(2) . ? C129 H129 0.9500 . ? C130 C131 1.39(3) . ? C130 H130 0.9500 . ? C131 C132 1.37(2) . ? C131 H131 0.9500 . ? C133 C134 1.50(2) . ? C133 H13A 0.9900 . ? C133 H13B 0.9900 . ? C134 C135 1.40(2) . ? C134 C136 1.41(3) . ? C135 C137 1.40(2) . ? C135 H135 0.9500 . ? C136 C138 1.32(3) . ? C136 H136 0.9500 . ? C137 C139 1.36(3) . ? C137 H137 0.9500 . ? C138 C139 1.37(3) . ? C138 H138 0.9500 . ? C139 C140 1.49(2) . ? C140 H14C 0.9900 . ? C140 H14D 0.9900 . ? C141 C146 1.29(3) . ? C141 C142 1.55(3) . ? C142 C143 1.32(4) . ? C142 H142 0.9500 . ? C143 C144 1.44(4) . ? C143 H143 0.9500 . ? C144 C145 1.43(4) . ? C144 H144 0.9500 . ? C145 C146 1.37(3) . ? C145 H145 0.9500 . ? C147 C148 1.52(3) . ? C147 H14E 0.9900 . ? C147 H14F 0.9900 . ? C148 C150 1.34(3) . ? C148 C149 1.41(3) . ? C149 C151 1.33(3) . ? C149 H149 0.9500 . ? C150 C152 1.39(3) . ? C150 H150 0.9500 . ? C151 C153 1.48(4) . ? C151 H151 0.9500 . ? C152 C153 1.43(3) . ? C152 H152 0.9500 . ? C153 C154 1.45(3) . ? C154 H15A 0.9900 . ? C154 H15B 0.9900 . ? C155 C181 1.34(4) . ? C155 C156 1.49(4) . ? C156 C157 1.38(4) . ? C156 H156 0.9500 . ? C157 C158 1.31(4) . ? C157 H157 0.9500 . ? C158 C159 1.44(4) . ? C158 H158 0.9500 . ? C159 C181 1.39(3) . ? C159 H159 0.9500 . ? C161 C162 1.52(3) . ? C161 H16A 0.9900 . ? C161 H16B 0.9900 . ? C162 C163 1.36(3) . ? C162 C164 1.40(3) . ? C163 C165 1.33(3) . ? C163 H163 0.9500 . ? C164 C166 1.30(3) . ? C164 H164 0.9500 . ? C165 C167 1.38(3) . ? C165 H165 0.9500 . ? C166 C167 1.42(3) . ? C166 H166 0.9500 . ? C167 C168 1.49(3) . ? C168 H16C 0.9900 . ? C168 H16D 0.9900 . ? C1G C2G 1.41(3) . ? C1G C6G 1.55(2) . ? C1G C7G 1.56(3) . ? C1G H1G 1.0000 . ? C2G C3G 1.27(3) . ? C2G C8G 1.44(3) . ? C3G C4G 1.65(3) . ? C3G H3G 0.9500 . ? C4G C5G 1.51(3) . ? C4G H4G1 0.9900 . ? C4G H4G2 0.9900 . ? C5G C6G 1.51(3) . ? C5G C7G 1.61(3) . ? C5G H5G 1.0000 . ? C6G C10G 1.47(2) . ? C6G C9G 1.52(3) . ? C7G H7G1 0.9900 . ? C7G H7G2 0.9900 . ? C8G H8G1 0.9800 . ? C8G H8G2 0.9800 . ? C8G H8G3 0.9800 . ? C9G H9G1 0.9800 . ? C9G H9G2 0.9800 . ? C9G H9G3 0.9800 . ? C10G H10C 0.9800 . ? C10G H10D 0.9800 . ? C10G H10E 0.9800 . ? C11G C12G 1.41(3) . ? C11G C16G 1.55(3) . ? C11G C17G 1.56(3) . ? C11G H11G 1.0000 . ? C12G C13G 1.26(3) . ? C12G C18G 1.44(3) . ? C13G C14G 1.65(4) . ? C13G H13G 0.9500 . ? C14G C15G 1.51(3) . ? C14G H14G 0.9900 . ? C14G H14H 0.9900 . ? C15G C16G 1.52(3) . ? C15G C17G 1.60(3) . ? C15G H15G 1.0000 . ? C16G C20G 1.46(3) . ? C16G C19G 1.53(3) . ? C17G H17G 0.9900 . ? C17G H17H 0.9900 . ? C18G H18G 0.9800 . ? C18G H18H 0.9800 . ? C18G H18I 0.9800 . ? C19G H19G 0.9800 . ? C19G H19H 0.9800 . ? C19G H19I 0.9800 . ? C20G H20C 0.9800 . ? C20G H20D 0.9800 . ? C20G H20E 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 . . . 3.230(14) 1.000 2.270 160.6 no N2 H2N Cl20 . . . 3.229(13) 1.000 2.342 147.3 no N3 H3N Cl15 . . 1_556 3.198(13) 1.000 2.301 148.6 no N4 H4N O6W . . 1_556 2.86(2) 1.000 1.950 150.5 no N6 H6N Cl2 . . 1_455 3.152(11) 1.000 2.230 152.6 no N10 H10N Cl23 . . 2_756 3.117(17) 1.000 2.387 129.2 no N11 H11N Cl22 . . 2_656 3.179(19) 1.000 2.180 177.7 no N12 H12N O2W . . 2_656 2.89(3) 1.000 1.892 172.0 no N13 H13N Cl2 . . . 3.214(14) 1.000 2.252 161.0 no N14 H14N Cl8 . . . 3.209(14) 1.000 2.347 143.9 no N15 H15N Cl3 . . 1_554 3.185(13) 1.000 2.295 147.6 no N16 H16N O4W . . 1_554 2.84(2) 1.000 1.930 149.5 no N18 H18N Cl14 . . 1_655 3.132(12) 1.000 2.203 153.9 no N22 H22N Cl11 . . 2_646 3.087(15) 1.000 2.367 128.2 no N23 H23N Cl10 . . 2_746 3.20(2) 1.000 2.204 174.8 no N24 H24N O1W . . 1_655 2.80(3) 1.000 1.805 173.6 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 75(2) . . . . ? Pd1 N1 C1 C2 -157.7(13) . . . . ? C42 N1 C1 C6 -104.2(16) . . . . ? Pd1 N1 C1 C6 22.6(18) . . . . ? N1 C1 C2 C3 -179.4(16) . . . . ? C6 C1 C2 C3 0(2) . . . . ? C1 C2 C3 C4 3(3) . . . . ? C2 C3 C4 C5 -4(3) . . . . ? C3 C4 C5 C6 2(3) . . . . ? C4 C5 C6 C1 1(3) . . . . ? C4 C5 C6 N2 -170.9(15) . . . . ? N1 C1 C6 C5 177.7(16) . . . . ? C2 C1 C6 C5 -2(2) . . . . ? N1 C1 C6 N2 -10(2) . . . . ? C2 C1 C6 N2 170.3(14) . . . . ? C7 N2 C6 C5 -65(2) . . . . ? Pd1 N2 C6 C5 164.5(13) . . . . ? C7 N2 C6 C1 122.8(15) . . . . ? Pd1 N2 C6 C1 -8.1(16) . . . . ? C6 N2 C7 C8 -73(2) . . . . ? Pd1 N2 C7 C8 54.0(17) . . . . ? N2 C7 C8 C10 89(2) . . . . ? N2 C7 C8 C9 -93.2(18) . . . . ? C10 C8 C9 C11 -1(3) . . . . ? C7 C8 C9 C11 -179.4(17) . . . . ? C9 C8 C10 C12 1(3) . . . . ? C7 C8 C10 C12 179.4(17) . . . . ? C8 C9 C11 C13 0(3) . . . . ? C8 C10 C12 C13 0(3) . . . . ? C9 C11 C13 C12 1(3) . . . . ? C9 C11 C13 C14 -179.1(16) . . . . ? C10 C12 C13 C11 -1(3) . . . . ? C10 C12 C13 C14 179.1(16) . . . . ? C11 C13 C14 N3 -79(2) . . . . ? C12 C13 C14 N3 100.8(18) . . . . ? C15 N3 C14 C13 -66.6(18) . . . . ? Pd2 N3 C14 C13 173.1(12) . . . . ? C14 N3 C15 C20 -103.6(16) . . . . ? Pd2 N3 C15 C20 17.1(18) . . . . ? C14 N3 C15 C16 76.9(17) . . . . ? Pd2 N3 C15 C16 -162.4(11) . . . . ? C20 C15 C16 C17 5(2) . . . . ? N3 C15 C16 C17 -175.0(16) . . . . ? C15 C16 C17 C18 -1(3) . . . . ? C16 C17 C18 C19 -3(3) . . . . ? C17 C18 C19 C20 3(3) . . . . ? N3 C15 C20 C19 174.6(15) . . . . ? C16 C15 C20 C19 -6(2) . . . . ? N3 C15 C20 N4 -8(2) . . . . ? C16 C15 C20 N4 171.3(14) . . . . ? C18 C19 C20 C15 2(3) . . . . ? C18 C19 C20 N4 -175.3(16) . . . . ? C21 N4 C20 C15 124.2(17) . . . . ? Pd2 N4 C20 C15 -5.6(17) . . . . ? C21 N4 C20 C19 -59(2) . . . . ? Pd2 N4 C20 C19 171.6(13) . . . . ? C20 N4 C21 C22 -79(2) . . . . ? Pd2 N4 C21 C22 46(2) . . . . ? N4 C21 C22 C23 -87(2) . . . . ? N4 C21 C22 C24 92(2) . . . . ? C24 C22 C23 C25 -1(2) . . . . ? C21 C22 C23 C25 177.8(15) . . . . ? C23 C22 C24 C26 0(3) . . . . ? C21 C22 C24 C26 -179.5(17) . . . . ? C22 C23 C25 C27 0(2) . . . . ? C22 C24 C26 C27 3(3) . . . . ? C23 C25 C27 C26 3(2) . . . . ? C23 C25 C27 C28 -175.3(14) . . . . ? C24 C26 C27 C25 -5(3) . . . . ? C24 C26 C27 C28 173.7(16) . . . . ? C29 N5 C28 C27 -84.3(19) . . . . ? Pd3 N5 C28 C27 155.2(14) . . . . ? C25 C27 C28 N5 -83(2) . . . . ? C26 C27 C28 N5 99(2) . . . . ? C28 N5 C29 C34 -102.5(16) . . . . ? Pd3 N5 C29 C34 17.8(14) . . . . ? C28 N5 C29 C30 75.1(17) . . . . ? Pd3 N5 C29 C30 -164.5(11) . . . . ? C34 C29 C30 C31 2(2) . . . . ? N5 C29 C30 C31 -175.0(13) . . . . ? C29 C30 C31 C32 0(2) . . . . ? C30 C31 C32 C33 -1(3) . . . . ? C31 C32 C33 C34 1(2) . . . . ? C30 C29 C34 C33 -2(2) . . . . ? N5 C29 C34 C33 175.1(12) . . . . ? C30 C29 C34 N6 173.3(14) . . . . ? N5 C29 C34 N6 -9.3(18) . . . . ? C32 C33 C34 C29 0(2) . . . . ? C32 C33 C34 N6 -175.1(14) . . . . ? C35 N6 C34 C29 128.4(14) . . . . ? Pd3 N6 C34 C29 -4.5(15) . . . . ? C35 N6 C34 C33 -56.6(18) . . . . ? Pd3 N6 C34 C33 170.5(12) . . . . ? C34 N6 C35 C36 -78.2(16) . . . . ? Pd3 N6 C35 C36 51.7(16) . . . . ? N6 C35 C36 C37 -104.0(16) . . . . ? N6 C35 C36 C38 79.7(18) . . . . ? C38 C36 C37 C39 -2(2) . . . . ? C35 C36 C37 C39 -178.2(14) . . . . ? C37 C36 C38 C40 8(2) . . . . ? C35 C36 C38 C40 -175.9(15) . . . . ? C36 C37 C39 C41 -6(3) . . . . ? C36 C38 C40 C41 -7(3) . . . . ? C37 C39 C41 C40 6(3) . . . . ? C37 C39 C41 C42 177.5(16) . . . . ? C38 C40 C41 C39 0(3) . . . . ? C38 C40 C41 C42 -170.4(16) . . . . ? C39 C41 C42 N1 -80(2) . . . . ? C40 C41 C42 N1 90(2) . . . . ? C1 N1 C42 C41 -65(2) . . . . ? Pd1 N1 C42 C41 171.7(12) . . . . ? C84 N7 C43 C48 -118.6(18) . . . . ? Pd4 N7 C43 C48 8(2) . . . . ? C84 N7 C43 C44 64(2) . . . . ? Pd4 N7 C43 C44 -168.5(16) . . . . ? C48 C43 C44 C45 -3(3) . . . . ? N7 C43 C44 C45 174.3(18) . . . . ? C43 C44 C45 C46 2(3) . . . . ? C44 C45 C46 C47 -2(3) . . . . ? C45 C46 C47 C48 3(3) . . . . ? C44 C43 C48 C47 3(3) . . . . ? N7 C43 C48 C47 -174.0(17) . . . . ? C44 C43 C48 N8 -176.7(17) . . . . ? N7 C43 C48 N8 6(3) . . . . ? C46 C47 C48 C43 -3(3) . . . . ? C46 C47 C48 N8 176.5(18) . . . . ? C49 N8 C48 C43 105.3(18) . . . . ? Pd4 N8 C48 C43 -17(2) . . . . ? C49 N8 C48 C47 -75(2) . . . . ? Pd4 N8 C48 C47 162.8(15) . . . . ? C48 N8 C49 C50 66.3(18) . . . . ? Pd4 N8 C49 C50 -173.0(12) . . . . ? N8 C49 C50 C51 76(2) . . . . ? N8 C49 C50 C52 -95(2) . . . . ? C52 C50 C51 C53 -3(3) . . . . ? C49 C50 C51 C53 -174.1(18) . . . . ? C51 C50 C52 C54 4(3) . . . . ? C49 C50 C52 C54 173.9(18) . . . . ? C50 C51 C53 C55 0(3) . . . . ? C50 C52 C54 C55 0(3) . . . . ? C51 C53 C55 C54 4(3) . . . . ? C51 C53 C55 C56 179.6(18) . . . . ? C52 C54 C55 C53 -3(3) . . . . ? C52 C54 C55 C56 -179.0(18) . . . . ? C57 N9 C56 C55 -64(2) . . . . ? Pd5 N9 C56 C55 67(2) . . . . ? C53 C55 C56 N9 91(3) . . . . ? C54 C55 C56 N9 -94(3) . . . . ? C56 N9 C57 C62 118.1(19) . . . . ? Pd5 N9 C57 C62 -20.8(19) . . . . ? C56 N9 C57 C58 -65(2) . . . . ? Pd5 N9 C57 C58 156.5(16) . . . . ? C62 C57 C58 C59 0(3) . . . . ? N9 C57 C58 C59 -177(2) . . . . ? C57 C58 C59 C60 1(4) . . . . ? C58 C59 C60 C61 -4(3) . . . . ? C59 C60 C61 C62 4(3) . . . . ? N9 C57 C62 C61 178.3(16) . . . . ? C58 C57 C62 C61 1(3) . . . . ? N9 C57 C62 N10 2(2) . . . . ? C58 C57 C62 N10 -175.8(14) . . . . ? C60 C61 C62 C57 -3(3) . . . . ? C60 C61 C62 N10 173.8(16) . . . . ? C63 N10 C62 C57 -111.1(19) . . . . ? Pd5 N10 C62 C57 17.0(16) . . . . ? C63 N10 C62 C61 71.8(18) . . . . ? Pd5 N10 C62 C61 -160.1(11) . . . . ? C62 N10 C63 C64 -171.5(18) . . . . ? Pd5 N10 C63 C64 73(2) . . . . ? N10 C63 C64 C65 76(3) . . . . ? N10 C63 C64 C66 -101(3) . . . . ? C66 C64 C65 C67 -3(4) . . . . ? C63 C64 C65 C67 180(2) . . . . ? C65 C64 C66 C68 6(4) . . . . ? C63 C64 C66 C68 -178(2) . . . . ? C64 C65 C67 C69 1(4) . . . . ? C64 C66 C68 C69 -5(4) . . . . ? C66 C68 C69 C67 3(4) . . . . ? C66 C68 C69 C70 -179(3) . . . . ? C65 C67 C69 C68 -1(4) . . . . ? C65 C67 C69 C70 -179(2) . . . . ? C71 N11 C70 C69 78(3) . . . . ? Pd6 N11 C70 C69 -48(3) . . . . ? C68 C69 C70 N11 -88(3) . . . . ? C67 C69 C70 N11 90(3) . . . . ? C70 N11 C71 C76 -118(3) . . . . ? Pd6 N11 C71 C76 10(2) . . . . ? C70 N11 C71 C72 63(3) . . . . ? Pd6 N11 C71 C72 -169.7(19) . . . . ? C76 C71 C72 C73 -10(4) . . . . ? N11 C71 C72 C73 170(3) . . . . ? C71 C72 C73 C74 9(5) . . . . ? C72 C73 C74 C75 -5(5) . . . . ? C73 C74 C75 C76 1(4) . . . . ? C72 C71 C76 C75 6(4) . . . . ? N11 C71 C76 C75 -173(2) . . . . ? C72 C71 C76 N12 -178(2) . . . . ? N11 C71 C76 N12 3(3) . . . . ? C74 C75 C76 C71 -2(4) . . . . ? C74 C75 C76 N12 -177(2) . . . . ? C77 N12 C76 C71 108(2) . . . . ? Pd6 N12 C76 C71 -14(2) . . . . ? C77 N12 C76 C75 -76(3) . . . . ? Pd6 N12 C76 C75 161.9(19) . . . . ? C76 N12 C77 C78 56(3) . . . . ? Pd6 N12 C77 C78 177.7(19) . . . . ? N12 C77 C78 C80 -93(3) . . . . ? N12 C77 C78 C79 89(3) . . . . ? C80 C78 C79 C81 2(3) . . . . ? C77 C78 C79 C81 -180.0(17) . . . . ? C79 C78 C80 C82 -3(3) . . . . ? C77 C78 C80 C82 178.6(18) . . . . ? C78 C79 C81 C83 1(3) . . . . ? C78 C80 C82 C83 2(3) . . . . ? C80 C82 C83 C84 179.1(16) . . . . ? C80 C82 C83 C81 1(3) . . . . ? C79 C81 C83 C82 -2(2) . . . . ? C79 C81 C83 C84 179.2(16) . . . . ? C82 C83 C84 N7 -88(2) . . . . ? C81 C83 C84 N7 90.1(19) . . . . ? C43 N7 C84 C83 73(2) . . . . ? Pd4 N7 C84 C83 -51.9(19) . . . . ? C126 N13 C85 C90 105.9(17) . . . . ? Pd7 N13 C85 C90 -18.7(19) . . . . ? C126 N13 C85 C86 -75.8(19) . . . . ? Pd7 N13 C85 C86 159.6(13) . . . . ? C90 C85 C86 C87 -4(3) . . . . ? N13 C85 C86 C87 177.9(15) . . . . ? C85 C86 C87 C88 -1(3) . . . . ? C86 C87 C88 C89 5(3) . . . . ? C87 C88 C89 C90 -3(3) . . . . ? C86 C85 C90 C89 5(3) . . . . ? N13 C85 C90 C89 -176.5(16) . . . . ? C86 C85 C90 N14 -171.4(15) . . . . ? N13 C85 C90 N14 7(2) . . . . ? C88 C89 C90 C85 -2(3) . . . . ? C88 C89 C90 N14 175.0(16) . . . . ? C91 N14 C90 C85 -122.4(18) . . . . ? Pd7 N14 C90 C85 8.8(18) . . . . ? C91 N14 C90 C89 61(2) . . . . ? Pd7 N14 C90 C89 -167.9(13) . . . . ? C90 N14 C91 C92 70.4(19) . . . . ? Pd7 N14 C91 C92 -56.4(16) . . . . ? N14 C91 C92 C93 92(2) . . . . ? N14 C91 C92 C94 -87(2) . . . . ? C94 C92 C93 C95 -4(3) . . . . ? C91 C92 C93 C95 176.8(16) . . . . ? C93 C92 C94 C96 3(3) . . . . ? C91 C92 C94 C96 -178.0(17) . . . . ? C92 C93 C95 C97 6(3) . . . . ? C92 C94 C96 C97 -4(3) . . . . ? C94 C96 C97 C95 6(3) . . . . ? C94 C96 C97 C98 179.2(16) . . . . ? C93 C95 C97 C96 -7(3) . . . . ? C93 C95 C97 C98 179.5(17) . . . . ? C99 N15 C98 C97 66(2) . . . . ? Pd8 N15 C98 C97 -171.2(14) . . . . ? C96 C97 C98 N15 -100(2) . . . . ? C95 C97 C98 N15 74(2) . . . . ? C98 N15 C99 C104 105.4(18) . . . . ? Pd8 N15 C99 C104 -16.2(19) . . . . ? C98 N15 C99 C100 -74(2) . . . . ? Pd8 N15 C99 C100 164.4(14) . . . . ? C104 C99 C100 C101 -2(3) . . . . ? N15 C99 C100 C101 177.6(19) . . . . ? C99 C100 C101 C102 -2(4) . . . . ? C100 C101 C102 C103 5(4) . . . . ? C101 C102 C103 C104 -5(3) . . . . ? C100 C99 C104 C103 2(3) . . . . ? N15 C99 C104 C103 -177.2(16) . . . . ? C100 C99 C104 N16 -172.0(17) . . . . ? N15 C99 C104 N16 9(2) . . . . ? C102 C103 C104 C99 1(3) . . . . ? C102 C103 C104 N16 176(2) . . . . ? C105 N16 C104 C99 -126.7(18) . . . . ? Pd8 N16 C104 C99 3(2) . . . . ? C105 N16 C104 C103 59(2) . . . . ? Pd8 N16 C104 C103 -170.9(14) . . . . ? C104 N16 C105 C106 81(2) . . . . ? Pd8 N16 C105 C106 -44.8(19) . . . . ? N16 C105 C106 C108 -87(2) . . . . ? N16 C105 C106 C107 87.8(19) . . . . ? C108 C106 C107 C109 -2(2) . . . . ? C105 C106 C107 C109 -176.7(15) . . . . ? C107 C106 C108 C110 1(3) . . . . ? C105 C106 C108 C110 176.2(16) . . . . ? C106 C107 C109 C111 5(3) . . . . ? C106 C108 C110 C111 -4(3) . . . . ? C107 C109 C111 C110 -8(2) . . . . ? C107 C109 C111 C112 173.7(15) . . . . ? C108 C110 C111 C109 7(2) . . . . ? C108 C110 C111 C112 -174.5(15) . . . . ? C113 N17 C112 C111 79.4(19) . . . . ? Pd9 N17 C112 C111 -162.8(14) . . . . ? C109 C111 C112 N17 78(2) . . . . ? C110 C111 C112 N17 -101(2) . . . . ? C112 N17 C113 C118 107.2(14) . . . . ? Pd9 N17 C113 C118 -11.0(13) . . . . ? C112 N17 C113 C114 -76.0(16) . . . . ? Pd9 N17 C113 C114 165.9(11) . . . . ? C118 C113 C114 C115 -3(3) . . . . ? N17 C113 C114 C115 -179.4(12) . . . . ? C113 C114 C115 C116 -1(3) . . . . ? C114 C115 C116 C117 2(3) . . . . ? C115 C116 C117 C118 2(3) . . . . ? C114 C113 C118 C117 7(2) . . . . ? N17 C113 C118 C117 -177.2(11) . . . . ? C114 C113 C118 N18 -172.8(15) . . . . ? N17 C113 C118 N18 3.4(18) . . . . ? C116 C117 C118 C113 -5(2) . . . . ? C116 C117 C118 N18 174.2(14) . . . . ? C119 N18 C118 C113 -126.7(15) . . . . ? Pd9 N18 C118 C113 6.0(16) . . . . ? C119 N18 C118 C117 54.0(18) . . . . ? Pd9 N18 C118 C117 -173.3(11) . . . . ? C118 N18 C119 C120 76.2(19) . . . . ? Pd9 N18 C119 C120 -53.1(19) . . . . ? N18 C119 C120 C121 109.4(18) . . . . ? N18 C119 C120 C122 -71(2) . . . . ? C122 C120 C121 C123 2(2) . . . . ? C119 C120 C121 C123 -178.0(16) . . . . ? C121 C120 C122 C124 -1(3) . . . . ? C119 C120 C122 C124 179.2(16) . . . . ? C120 C121 C123 C125 -1(2) . . . . ? C120 C122 C124 C125 -2(3) . . . . ? C122 C124 C125 C123 4(2) . . . . ? C122 C124 C125 C126 175.7(16) . . . . ? C121 C123 C125 C124 -2(2) . . . . ? C121 C123 C125 C126 -175.1(15) . . . . ? C124 C125 C126 N13 -92(2) . . . . ? C123 C125 C126 N13 80(2) . . . . ? C85 N13 C126 C125 65.6(19) . . . . ? Pd7 N13 C126 C125 -173.8(13) . . . . ? C168 N19 C127 C128 -67(2) . . . . ? Pd10 N19 C127 C128 167.2(17) . . . . ? C168 N19 C127 C132 118.5(18) . . . . ? Pd10 N19 C127 C132 -7(2) . . . . ? C132 C127 C128 C129 0(3) . . . . ? N19 C127 C128 C129 -174.3(19) . . . . ? C127 C128 C129 C130 0(3) . . . . ? C128 C129 C130 C131 1(3) . . . . ? C129 C130 C131 C132 -3(3) . . . . ? C130 C131 C132 C127 2(3) . . . . ? C130 C131 C132 N20 -174.6(17) . . . . ? C128 C127 C132 C131 -1(3) . . . . ? N19 C127 C132 C131 173.6(16) . . . . ? C128 C127 C132 N20 176.0(18) . . . . ? N19 C127 C132 N20 -9(3) . . . . ? C133 N20 C132 C131 74(2) . . . . ? Pd10 N20 C132 C131 -162.8(14) . . . . ? C133 N20 C132 C127 -103.0(19) . . . . ? Pd10 N20 C132 C127 20.3(19) . . . . ? C132 N20 C133 C134 -68.4(17) . . . . ? Pd10 N20 C133 C134 170.8(11) . . . . ? N20 C133 C134 C135 -83(2) . . . . ? N20 C133 C134 C136 97(2) . . . . ? C136 C134 C135 C137 -4(3) . . . . ? C133 C134 C135 C137 176.3(17) . . . . ? C135 C134 C136 C138 3(3) . . . . ? C133 C134 C136 C138 -176.9(18) . . . . ? C134 C135 C137 C139 1(3) . . . . ? C134 C136 C138 C139 0(3) . . . . ? C135 C137 C139 C138 2(3) . . . . ? C135 C137 C139 C140 179.9(18) . . . . ? C136 C138 C139 C137 -3(3) . . . . ? C136 C138 C139 C140 179.5(19) . . . . ? C141 N21 C140 C139 57(3) . . . . ? Pd11 N21 C140 C139 -67(3) . . . . ? C137 C139 C140 N21 -87(3) . . . . ? C138 C139 C140 N21 91(3) . . . . ? C140 N21 C141 C146 -111(2) . . . . ? Pd11 N21 C141 C146 21(2) . . . . ? C140 N21 C141 C142 65(2) . . . . ? Pd11 N21 C141 C142 -162.6(15) . . . . ? C146 C141 C142 C143 -6(3) . . . . ? N21 C141 C142 C143 177.6(19) . . . . ? C141 C142 C143 C144 2(3) . . . . ? C142 C143 C144 C145 3(3) . . . . ? C143 C144 C145 C146 -4(3) . . . . ? N21 C141 C146 C145 -179(2) . . . . ? C142 C141 C146 C145 5(3) . . . . ? N21 C141 C146 N22 -2(3) . . . . ? C142 C141 C146 N22 -179.0(14) . . . . ? C144 C145 C146 C141 0(3) . . . . ? C144 C145 C146 N22 -176.2(16) . . . . ? C147 N22 C146 C141 115.6(18) . . . . ? Pd11 N22 C146 C141 -17.3(16) . . . . ? C147 N22 C146 C145 -67(2) . . . . ? Pd11 N22 C146 C145 159.8(14) . . . . ? C146 N22 C147 C148 168.4(17) . . . . ? Pd11 N22 C147 C148 -68(2) . . . . ? N22 C147 C148 C150 101(2) . . . . ? N22 C147 C148 C149 -79(2) . . . . ? C150 C148 C149 C151 1(3) . . . . ? C147 C148 C149 C151 180(2) . . . . ? C149 C148 C150 C152 1(4) . . . . ? C147 C148 C150 C152 -179(2) . . . . ? C148 C149 C151 C153 1(4) . . . . ? C148 C150 C152 C153 -3(4) . . . . ? C150 C152 C153 C154 -173(2) . . . . ? C150 C152 C153 C151 5(3) . . . . ? C149 C151 C153 C152 -4(4) . . . . ? C149 C151 C153 C154 174(2) . . . . ? C152 C153 C154 N23 86(3) . . . . ? C151 C153 C154 N23 -92(3) . . . . ? C155 N23 C154 C153 -70(3) . . . . ? Pd12 N23 C154 C153 51(3) . . . . ? C154 N23 C155 C181 116(3) . . . . ? Pd12 N23 C155 C181 -8(3) . . . . ? C154 N23 C155 C156 -70(3) . . . . ? Pd12 N23 C155 C156 165.6(17) . . . . ? C181 C155 C156 C157 2(4) . . . . ? N23 C155 C156 C157 -172(2) . . . . ? C155 C156 C157 C158 -3(4) . . . . ? C156 C157 C158 C159 5(4) . . . . ? C157 C158 C159 C181 -6(4) . . . . ? C181 N24 C161 C162 -62(3) . . . . ? Pd12 N24 C161 C162 179.4(16) . . . . ? N24 C161 C162 C163 -89(3) . . . . ? N24 C161 C162 C164 91(2) . . . . ? C164 C162 C163 C165 1(3) . . . . ? C161 C162 C163 C165 -178.4(18) . . . . ? C163 C162 C164 C166 2(3) . . . . ? C161 C162 C164 C166 -178.3(18) . . . . ? C162 C163 C165 C167 -4(3) . . . . ? C162 C164 C166 C167 -2(3) . . . . ? C163 C165 C167 C166 4(3) . . . . ? C163 C165 C167 C168 -175.8(17) . . . . ? C164 C166 C167 C165 -1(3) . . . . ? C164 C166 C167 C168 179.1(17) . . . . ? C165 C167 C168 N19 -92(2) . . . . ? C166 C167 C168 N19 88.1(19) . . . . ? C127 N19 C168 C167 -71.2(19) . . . . ? Pd10 N19 C168 C167 53.2(18) . . . . ? N23 C155 C181 C159 170(2) . . . . ? C156 C155 C181 C159 -3(3) . . . . ? N23 C155 C181 N24 -5(3) . . . . ? C156 C155 C181 N24 -179.2(19) . . . . ? C158 C159 C181 C155 5(3) . . . . ? C158 C159 C181 N24 -179.3(19) . . . . ? C161 N24 C181 C155 -104(2) . . . . ? Pd12 N24 C181 C155 16(2) . . . . ? C161 N24 C181 C159 80(3) . . . . ? Pd12 N24 C181 C159 -159.6(17) . . . . ? C6G C1G C2G C3G -46(3) . . . . ? C7G C1G C2G C3G 47(3) . . . . ? C6G C1G C2G C8G 135(2) . . . . ? C7G C1G C2G C8G -132(2) . . . . ? C1G C2G C3G C4G 1(4) . . . . ? C8G C2G C3G C4G -180(2) . . . . ? C2G C3G C4G C5G 1(3) . . . . ? C3G C4G C5G C6G 44(3) . . . . ? C3G C4G C5G C7G -48(2) . . . . ? C4G C5G C6G C10G 168(2) . . . . ? C7G C5G C6G C10G -85.2(19) . . . . ? C4G C5G C6G C9G 44(3) . . . . ? C7G C5G C6G C9G 150.8(17) . . . . ? C4G C5G C6G C1G -76(2) . . . . ? C7G C5G C6G C1G 31.0(14) . . . . ? C2G C1G C6G C10G -167.5(19) . . . . ? C7G C1G C6G C10G 82.4(19) . . . . ? C2G C1G C6G C5G 77.8(19) . . . . ? C7G C1G C6G C5G -32.2(14) . . . . ? C2G C1G C6G C9G -40(2) . . . . ? C7G C1G C6G C9G -149.8(17) . . . . ? C2G C1G C7G C5G -83.1(18) . . . . ? C6G C1G C7G C5G 30.1(13) . . . . ? C6G C5G C7G C1G -31.1(14) . . . . ? C4G C5G C7G C1G 82.8(19) . . . . ? C16G C11G C12G C13G -48(5) . . . . ? C17G C11G C12G C13G 46(5) . . . . ? C16G C11G C12G C18G 121(4) . . . . ? C17G C11G C12G C18G -146(4) . . . . ? C11G C12G C13G C14G 2(7) . . . . ? C18G C12G C13G C14G -166(4) . . . . ? C12G C13G C14G C15G -1(6) . . . . ? C13G C14G C15G C16G 44(4) . . . . ? C13G C14G C15G C17G -47(4) . . . . ? C14G C15G C16G C20G 163(3) . . . . ? C17G C15G C16G C20G -91(2) . . . . ? C14G C15G C16G C19G 38(3) . . . . ? C17G C15G C16G C19G 144(2) . . . . ? C14G C15G C16G C11G -79(3) . . . . ? C17G C15G C16G C11G 27.4(19) . . . . ? C12G C11G C16G C20G -162(2) . . . . ? C17G C11G C16G C20G 88(3) . . . . ? C12G C11G C16G C15G 82(2) . . . . ? C17G C11G C16G C15G -28.2(19) . . . . ? C12G C11G C16G C19G -31(3) . . . . ? C17G C11G C16G C19G -141(2) . . . . ? C12G C11G C17G C15G -84(2) . . . . ? C16G C11G C17G C15G 26.8(18) . . . . ? C14G C15G C17G C11G 82(2) . . . . ? C16G C15G C17G C11G -27.4(19) . . . . ?