#------------------------------------------------------------------------------ #$Date: 2020-04-10 05:18:21 +0300 (Fri, 10 Apr 2020) $ #$Revision: 250581 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557772.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_1557772 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_formula_moiety '2(C42 H42 Cl6 N6 Pd3), 0.752(C8 H7 O2), 3(C2 H3 N), 1.236(O)' _chemical_formula_sum 'C95.93 H98.19 Cl12 N15 O2.74 Pd6' _chemical_formula_weight 2568.96 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _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 91.0232(10) _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 19.5269(16) _cell_length_b 51.758(4) _cell_length_c 14.2813(12) _cell_measurement_reflns_used 23294 _cell_measurement_temperature 94 _cell_measurement_theta_max 27.32 _cell_measurement_theta_min 3.00 _cell_volume 14431(2) _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 94 _diffrn_detector_area_resol_mean 10.000 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _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 0.1189 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 61 _diffrn_reflns_limit_k_min -61 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 93644 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.996 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.994 _exptl_absorpt_correction_T_max 0.952 _exptl_absorpt_correction_T_min 0.064 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.182 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 5122.76 _exptl_crystal_size_max 0.430 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.050 _refine_diff_density_max 1.60 _refine_diff_density_min -1.85 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.183 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 1130 _refine_ls_number_reflns 25302 _refine_ls_number_restraints 138 _refine_ls_R_factor_all 0.1962 _refine_ls_R_factor_gt 0.1187 _refine_ls_shift/su_max 0.038 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3220 _refine_ls_wR_factor_ref 0.3931 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12006 _reflns_number_total 25302 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d0fd00019a1.cif _cod_data_source_block HAP@MMF _cod_database_code 1557772 _shelx_res_file ; TITL 131115-3 shelxl.res created by SHELXL-2017/1 at 16:10:16 on 22-Aug-2017 CELL 0.71075 19.52695 51.75759 14.28125 90.000 91.023 90.000 ZERR 4 0.00160 0.00440 0.00120 0.000 0.001 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N PD CL O UNIT 383.720000 392.760000 60 24 48 10.960000 SHEL 8.147145 0.840885 L.S. 10 FMAP 2 PLAN -100 WPDB -2 BOND $H CONF LIST 4 TEMP -179.0 ACTA SIZE 0.430 0.180 0.050 SADI 0.0200 C71 C74 C72 C75 C73 C76 SADI 0.0200 C71 C73 C72 C74 C73 C75 C74 C76 C75 C71 C76 C72 FLAT 0.1000 C71 C73 C75 C72 C74 C76 SIMU 0.01 0.01 N11 N12 C71 > C76 DELU 0.01 0.01 N11 N12 C71 > C76 SIMU 0.01 0.01 C78 > C83 DELU 0.01 0.01 C78 > C83 REM HTAB HTAB WGHT 0.200000 FVAR 0.21806 0.75161 PD1 4 0.918971 0.487688 -0.014193 11.00000 0.05480 0.09922 = 0.03707 -0.00400 0.00170 -0.00071 PD2 4 0.471316 0.485434 0.172509 11.00000 0.05928 0.09137 = 0.05163 0.00053 0.00166 -0.00462 PD3 4 0.792393 0.519662 0.597117 11.00000 0.07136 0.11083 = 0.04491 -0.00487 0.00465 -0.00887 CL1 5 0.918654 0.531851 0.011924 11.00000 0.06258 0.10068 = 0.04736 -0.00965 0.00350 -0.00077 CL2 5 0.925106 0.491662 -0.175010 11.00000 0.06571 0.11411 = 0.03502 -0.00217 -0.00083 -0.00713 CL3 5 0.499873 0.525372 0.113060 11.00000 0.07252 0.09498 = 0.05455 0.00012 0.00225 -0.00674 CL4 5 0.379317 0.502137 0.251651 11.00000 0.06687 0.10586 = 0.05933 -0.00095 0.00751 -0.00062 CL5 5 0.717212 0.552648 0.567182 11.00000 0.08355 0.11407 = 0.06353 -0.00320 0.00662 0.00119 CL6 5 0.879211 0.547988 0.628591 11.00000 0.08426 0.12759 = 0.07208 -0.00773 0.00290 -0.01474 N1 3 0.927294 0.480893 0.125565 11.00000 0.05155 0.08849 = 0.05465 -0.01034 0.00436 -0.00578 AFIX 13 H1N 2 0.964572 0.492155 0.151769 11.00000 -1.20000 AFIX 0 N2 3 0.912509 0.448499 -0.026715 11.00000 0.05485 0.10232 = 0.05414 -0.00955 0.00410 0.00584 AFIX 13 H2N 2 0.947971 0.443724 -0.073319 11.00000 -1.20000 AFIX 0 N3 3 0.549346 0.468823 0.103054 11.00000 0.06056 0.10506 = 0.06115 0.00027 0.00184 -0.01405 AFIX 13 H3N 2 0.547592 0.475398 0.037212 11.00000 -1.20000 AFIX 0 N4 3 0.453010 0.447944 0.218368 11.00000 0.06027 0.09144 = 0.05544 0.00356 -0.00906 -0.00587 AFIX 13 H4N 2 0.404426 0.444076 0.200004 11.00000 -1.20000 AFIX 0 N5 3 0.719723 0.492869 0.565874 11.00000 0.05616 0.11061 = 0.03842 -0.00040 0.00419 -0.00133 AFIX 13 H5N 2 0.675940 0.498226 0.595522 11.00000 -1.20000 AFIX 0 N6 3 0.851398 0.489320 0.630165 11.00000 0.07510 0.13406 = 0.02856 -0.00513 -0.00038 -0.02190 AFIX 13 H6N 2 0.866752 0.492434 0.696382 11.00000 -1.20000 AFIX 0 C1 1 0.947866 0.454405 0.137401 11.00000 0.06633 0.10456 = 0.04780 -0.00117 0.00782 -0.00948 C2 1 0.977326 0.445196 0.219758 11.00000 0.06484 0.11009 = 0.04303 0.00481 -0.00666 -0.00238 AFIX 43 H2A 2 0.985357 0.456829 0.270223 11.00000 -1.20000 AFIX 0 C3 1 0.994424 0.420861 0.229944 11.00000 0.07719 0.11066 = 0.04405 0.00365 -0.00411 -0.01316 AFIX 43 H3A 2 1.016487 0.415443 0.286426 11.00000 -1.20000 AFIX 0 C4 1 0.980644 0.402313 0.158084 11.00000 0.07332 0.12496 = 0.07892 0.01926 0.02370 0.00798 AFIX 43 H4A 2 0.989649 0.384447 0.167294 11.00000 -1.20000 AFIX 0 C5 1 0.952790 0.411820 0.072000 11.00000 0.06395 0.10497 = 0.05935 -0.00307 0.00582 0.00160 AFIX 43 H5A 2 0.945244 0.400513 0.020443 11.00000 -1.20000 AFIX 0 C6 1 0.937435 0.436893 0.064873 11.00000 0.05021 0.09341 = 0.04487 -0.00170 0.00190 -0.00069 C7 1 0.847691 0.438006 -0.065108 11.00000 0.03849 0.10225 = 0.05167 -0.01917 0.00891 -0.00119 AFIX 23 H7A 2 0.849675 0.418893 -0.064543 11.00000 -1.20000 H7B 2 0.841562 0.443697 -0.130907 11.00000 -1.20000 AFIX 0 C8 1 0.788421 0.446768 -0.009828 11.00000 0.06592 0.09590 = 0.03932 0.00175 -0.00408 -0.00396 C9 1 0.749710 0.467466 -0.038788 11.00000 0.06548 0.10995 = 0.04553 0.00736 0.01318 -0.01312 AFIX 43 H9A 2 0.760515 0.475085 -0.097214 11.00000 -1.20000 AFIX 0 C10 1 0.767860 0.435146 0.074567 11.00000 0.06099 0.09962 = 0.05740 -0.00325 0.00596 0.00340 AFIX 43 H10A 2 0.791790 0.420412 0.097590 11.00000 -1.20000 AFIX 0 C11 1 0.697522 0.477891 0.008946 11.00000 0.07307 0.11418 = 0.05096 0.01525 -0.00294 0.00079 AFIX 43 H11A 2 0.674090 0.492722 -0.014208 11.00000 -1.20000 AFIX 0 C12 1 0.713689 0.444818 0.124050 11.00000 0.06165 0.10511 = 0.04577 0.00783 0.01314 0.00677 AFIX 43 H12A 2 0.700114 0.436580 0.180192 11.00000 -1.20000 AFIX 0 C13 1 0.678896 0.466542 0.092186 11.00000 0.05874 0.10539 = 0.05628 -0.01156 -0.00468 -0.01367 C14 1 0.615855 0.476924 0.145466 11.00000 0.05710 0.09895 = 0.05397 -0.01337 -0.00458 -0.00136 AFIX 23 H14A 2 0.618423 0.470728 0.211018 11.00000 -1.20000 H14B 2 0.617833 0.496034 0.146783 11.00000 -1.20000 AFIX 0 C15 1 0.537063 0.440899 0.099779 11.00000 0.07759 0.07226 = 0.06262 -0.02049 -0.00478 -0.00182 C16 1 0.573662 0.425604 0.036671 11.00000 0.06412 0.10865 = 0.07136 0.00201 0.00095 -0.00513 AFIX 43 H16 2 0.602746 0.432782 -0.009174 11.00000 -1.20000 AFIX 0 C17 1 0.563692 0.398307 0.046854 11.00000 0.12382 0.10611 = 0.11245 -0.01959 -0.01516 0.01551 AFIX 43 H17 2 0.586944 0.386793 0.006516 11.00000 -1.20000 AFIX 0 C18 1 0.521509 0.388515 0.113263 11.00000 0.08345 0.08064 = 0.11223 0.01636 0.00528 -0.00936 AFIX 43 H18 2 0.518336 0.370304 0.120269 11.00000 -1.20000 AFIX 0 C19 1 0.484099 0.403842 0.169397 11.00000 0.08200 0.09263 = 0.09012 -0.00221 0.01612 0.00659 AFIX 43 H19 2 0.451799 0.396850 0.211421 11.00000 -1.20000 AFIX 0 C20 1 0.495092 0.430369 0.162785 11.00000 0.05525 0.09227 = 0.08228 -0.00234 -0.00718 0.00549 C21 1 0.457631 0.443846 0.319985 11.00000 0.05606 0.11090 = 0.07202 -0.00148 0.02242 0.00061 AFIX 23 H21A 2 0.457014 0.425071 0.333209 11.00000 -1.20000 H21B 2 0.417209 0.451684 0.349738 11.00000 -1.20000 AFIX 0 C22 1 0.523139 0.455724 0.362809 11.00000 0.06612 0.10940 = 0.06298 0.02135 0.00059 -0.01490 C23 1 0.524159 0.481297 0.394036 11.00000 0.06391 0.09534 = 0.05286 0.00143 0.00325 0.00320 AFIX 43 H23 2 0.483130 0.491162 0.393836 11.00000 -1.20000 AFIX 0 C24 1 0.584905 0.441413 0.365074 11.00000 0.06431 0.10186 = 0.06028 -0.00792 0.00590 0.00763 AFIX 43 H24 2 0.584785 0.423914 0.344999 11.00000 -1.20000 AFIX 0 C25 1 0.584675 0.492161 0.425065 11.00000 0.06387 0.11763 = 0.05760 -0.01866 -0.01473 -0.00030 AFIX 43 H25 2 0.585009 0.509564 0.446215 11.00000 -1.20000 AFIX 0 C26 1 0.647795 0.453063 0.397406 11.00000 0.08466 0.08943 = 0.06018 -0.00068 0.00400 -0.00225 AFIX 43 H26 2 0.689560 0.443645 0.398794 11.00000 -1.20000 AFIX 0 C27 1 0.645146 0.478184 0.426030 11.00000 0.04567 0.12087 = 0.05602 -0.00321 0.00362 -0.00794 C28 1 0.708373 0.491902 0.461066 11.00000 0.07063 0.10407 = 0.04347 0.00291 -0.00269 -0.00075 AFIX 23 H28A 2 0.706838 0.509872 0.437378 11.00000 -1.20000 H28B 2 0.748632 0.483441 0.433132 11.00000 -1.20000 AFIX 0 C29 1 0.742914 0.467244 0.609395 11.00000 0.02751 0.09754 = 0.02595 -0.00298 0.00479 -0.01645 C30 1 0.696558 0.447711 0.614383 11.00000 0.10510 0.11623 = 0.04452 -0.00631 -0.00427 0.01408 AFIX 43 H30 2 0.650745 0.449492 0.591802 11.00000 -1.20000 AFIX 0 C31 1 0.721693 0.424063 0.656352 11.00000 0.08355 0.11186 = 0.09787 -0.00075 0.01078 -0.01720 AFIX 43 H31 2 0.691783 0.409832 0.665261 11.00000 -1.20000 AFIX 0 C32 1 0.789103 0.422467 0.683038 11.00000 0.08682 0.10826 = 0.05817 0.00360 -0.00401 0.00130 AFIX 43 H32 2 0.805455 0.406898 0.710670 11.00000 -1.20000 AFIX 0 C33 1 0.831902 0.441600 0.671902 11.00000 0.05986 0.15610 = 0.05445 -0.01048 0.01059 0.02643 AFIX 43 H33 2 0.878815 0.439282 0.688583 11.00000 -1.20000 AFIX 0 C34 1 0.808916 0.466674 0.634038 11.00000 0.08947 0.11054 = 0.03989 -0.00260 0.00184 0.01254 C35 1 0.917304 0.485196 0.576228 11.00000 0.05882 0.13317 = 0.03764 -0.00601 -0.00315 -0.00582 AFIX 23 H35A 2 0.938128 0.468389 0.593622 11.00000 -1.20000 H35B 2 0.950593 0.499049 0.591666 11.00000 -1.20000 AFIX 0 C36 1 0.899491 0.485633 0.470166 11.00000 0.05340 0.10240 = 0.05131 -0.00665 0.00282 -0.00249 C37 1 0.911297 0.507907 0.421775 11.00000 0.06083 0.09672 = 0.06030 -0.00577 0.01045 0.01236 AFIX 43 H37 2 0.928769 0.522727 0.453345 11.00000 -1.20000 AFIX 0 C38 1 0.871636 0.463565 0.424145 11.00000 0.07277 0.10034 = 0.05539 0.00543 0.00835 -0.00299 AFIX 43 H38 2 0.862643 0.448069 0.457386 11.00000 -1.20000 AFIX 0 C39 1 0.897554 0.508729 0.325977 11.00000 0.07844 0.08938 = 0.04390 -0.00346 0.00520 -0.00477 AFIX 43 H39 2 0.906975 0.523959 0.291388 11.00000 -1.20000 AFIX 0 C40 1 0.858137 0.465558 0.328954 11.00000 0.08344 0.11648 = 0.04507 -0.00205 0.00426 -0.00618 AFIX 43 H40 2 0.839794 0.450982 0.296795 11.00000 -1.20000 AFIX 0 C41 1 0.869786 0.487047 0.280600 11.00000 0.05198 0.11460 = 0.03391 0.00921 0.01303 -0.00906 C42 1 0.861502 0.487161 0.176486 11.00000 0.04776 0.10548 = 0.04781 -0.00198 -0.00465 0.01214 AFIX 23 H42A 2 0.845107 0.504410 0.156207 11.00000 -1.20000 H42B 2 0.826024 0.474374 0.158150 11.00000 -1.20000 AFIX 0 PD4 4 0.927898 0.577872 0.278909 11.00000 0.06941 0.11196 = 0.04682 -0.01094 0.00528 -0.00196 PD5 4 0.685158 0.659992 -0.260033 11.00000 0.10331 0.08852 = 0.11549 0.01925 0.02717 0.00909 PD6 4 0.821655 0.748217 0.198386 11.00000 0.25510 0.13216 = 0.17292 -0.04887 0.10896 -0.07067 CL7 5 0.988488 0.577439 0.418617 11.00000 0.08744 0.14422 = 0.04948 -0.01569 -0.00151 0.00519 CL8 5 1.023049 0.585828 0.192150 11.00000 0.07692 0.11240 = 0.05751 -0.01972 0.00692 -0.00163 CL9 5 0.578289 0.645644 -0.301857 11.00000 0.10268 0.11586 = 0.13916 0.03758 0.01556 0.01535 CL10 5 0.644184 0.700563 -0.228955 11.00000 0.13614 0.09104 = 0.19892 0.01270 0.04491 0.01195 CL11 5 0.822685 0.787493 0.123381 11.00000 0.42697 0.12257 = 0.20338 -0.05650 0.19339 -0.10026 CL12 5 0.940453 0.744866 0.201416 11.00000 0.25528 0.31560 = 0.22936 -0.06571 0.11645 -0.14613 N7 3 0.837255 0.571845 0.346660 11.00000 0.07672 0.11686 = 0.05240 -0.00029 0.00945 0.00222 AFIX 13 H7N 2 0.845172 0.557002 0.390350 11.00000 -1.20000 AFIX 0 N8 3 0.867196 0.576564 0.159060 11.00000 0.06762 0.10216 = 0.05094 -0.01621 0.00885 0.00114 AFIX 13 H8N 2 0.890031 0.565050 0.112849 11.00000 -1.20000 AFIX 0 N9 3 0.726665 0.627018 -0.301822 11.00000 0.07527 0.12462 = 0.07175 0.02680 0.01119 0.01955 AFIX 13 H9N 2 0.704381 0.623321 -0.363973 11.00000 -1.20000 AFIX 0 N10 3 0.784798 0.669626 -0.226665 11.00000 0.12480 0.10770 = 0.09857 0.02201 0.00242 -0.01663 AFIX 13 H10N 2 0.792203 0.687482 -0.251243 11.00000 -1.20000 AFIX 0 N11 3 0.723325 0.749974 0.202284 11.00000 0.24269 0.10444 = 0.15964 -0.03705 0.10302 -0.02133 AFIX 13 H11N 2 0.711753 0.767457 0.227261 11.00000 -1.20000 AFIX 0 N12 3 0.814668 0.714426 0.269052 11.00000 0.24065 0.11806 = 0.17345 -0.02444 0.10506 -0.03222 AFIX 13 H12N 2 0.851594 0.714018 0.318456 11.00000 -1.20000 AFIX 0 C43 1 0.787080 0.563154 0.276626 11.00000 0.07095 0.10184 = 0.04451 -0.00359 0.00949 -0.00906 C44 1 0.724555 0.552610 0.304782 11.00000 0.08782 0.10113 = 0.06183 0.00595 0.02342 -0.01270 AFIX 43 H44 2 0.713623 0.551661 0.369244 11.00000 -1.20000 AFIX 0 C45 1 0.679969 0.543786 0.238131 11.00000 0.07332 0.13389 = 0.06056 -0.00689 0.01158 -0.01086 AFIX 43 H45 2 0.636775 0.536988 0.255270 11.00000 -1.20000 AFIX 0 C46 1 0.698471 0.544819 0.143008 11.00000 0.06842 0.11296 = 0.06137 -0.00135 0.01024 -0.01189 AFIX 43 H46 2 0.668166 0.538113 0.096247 11.00000 -1.20000 AFIX 0 C47 1 0.757732 0.555060 0.118390 11.00000 0.07066 0.09155 = 0.04339 0.00179 0.01511 -0.00553 AFIX 43 H47 2 0.769223 0.555777 0.054083 11.00000 -1.20000 AFIX 0 C48 1 0.802549 0.564610 0.184578 11.00000 0.06458 0.09026 = 0.05115 -0.00510 0.00254 0.00444 C49 1 0.861438 0.603561 0.116120 11.00000 0.09137 0.10173 = 0.05337 -0.00839 0.00278 -0.00523 AFIX 23 H49A 2 0.837522 0.615136 0.159999 11.00000 -1.20000 H49B 2 0.907918 0.610610 0.106520 11.00000 -1.20000 AFIX 0 C50 1 0.822961 0.603004 0.024068 11.00000 0.06404 0.09476 = 0.05691 -0.00022 -0.00605 -0.00040 C51 1 0.852958 0.593798 -0.057512 11.00000 0.09025 0.10082 = 0.05162 0.00840 0.01057 0.01417 AFIX 43 H51 2 0.897620 0.586572 -0.053069 11.00000 -1.20000 AFIX 0 C52 1 0.756778 0.611806 0.018066 11.00000 0.06335 0.09659 = 0.05821 -0.00281 0.01894 -0.00151 AFIX 43 H52 2 0.734657 0.618038 0.072301 11.00000 -1.20000 AFIX 0 C53 1 0.821503 0.594689 -0.142198 11.00000 0.07246 0.09160 = 0.05631 -0.01000 0.00289 0.01540 AFIX 43 H53 2 0.844861 0.589177 -0.196457 11.00000 -1.20000 AFIX 0 C54 1 0.721258 0.611536 -0.070514 11.00000 0.08203 0.08336 = 0.07549 -0.00251 0.00860 0.00694 AFIX 43 H54 2 0.674651 0.616750 -0.074508 11.00000 -1.20000 AFIX 0 C55 1 0.754324 0.603776 -0.149555 11.00000 0.08891 0.08951 = 0.05299 -0.00241 -0.00389 -0.00694 C56 1 0.715117 0.601780 -0.242006 11.00000 0.10468 0.08299 = 0.06874 0.00920 -0.00771 -0.00491 AFIX 23 H56A 2 0.665665 0.599581 -0.230118 11.00000 -1.20000 H56B 2 0.731082 0.586503 -0.277165 11.00000 -1.20000 AFIX 0 C57 1 0.795095 0.630878 -0.321073 11.00000 0.09829 0.10061 = 0.06704 0.02114 0.00293 0.03290 C58 1 0.840534 0.614051 -0.371644 11.00000 0.13371 0.13745 = 0.05750 -0.00175 0.02465 0.02121 AFIX 43 H58 2 0.822061 0.598306 -0.395140 11.00000 -1.20000 AFIX 0 C59 1 0.905636 0.618841 -0.387730 11.00000 0.09657 0.11811 = 0.05818 -0.00347 0.01366 0.00711 AFIX 43 H59 2 0.930787 0.607126 -0.425068 11.00000 -1.20000 AFIX 0 C60 1 0.935781 0.638870 -0.354314 11.00000 0.12179 0.10667 = 0.08035 0.00236 0.04274 0.01492 AFIX 43 H60 2 0.982765 0.642320 -0.365122 11.00000 -1.20000 AFIX 0 C61 1 0.893047 0.656284 -0.297939 11.00000 0.23743 0.09946 = 0.10122 0.04319 -0.06755 -0.03621 AFIX 43 H61 2 0.914762 0.671401 -0.274130 11.00000 -1.20000 AFIX 0 C62 1 0.828552 0.653185 -0.277159 11.00000 0.06862 0.06639 = 0.07206 0.01636 0.03646 0.00822 C63 1 0.806635 0.669962 -0.128386 11.00000 0.08844 0.08143 = 0.13298 0.00602 0.02252 -0.00529 AFIX 23 H63A 2 0.798786 0.652515 -0.102276 11.00000 -1.20000 H63B 2 0.856651 0.673092 -0.125952 11.00000 -1.20000 AFIX 0 C64 1 0.774469 0.688604 -0.067000 11.00000 0.15241 0.08068 = 0.12885 -0.02152 0.04779 -0.00861 C65 1 0.793733 0.714698 -0.069115 11.00000 0.14665 0.09614 = 0.11102 -0.02165 0.04457 -0.03103 AFIX 43 H65 2 0.829000 0.720006 -0.109853 11.00000 -1.20000 AFIX 0 C66 1 0.717047 0.682565 -0.010060 11.00000 0.12215 0.08368 = 0.14604 -0.03133 0.05068 -0.01221 AFIX 43 H66 2 0.700466 0.665311 -0.011496 11.00000 -1.20000 AFIX 0 C67 1 0.763344 0.732369 -0.014705 11.00000 0.15595 0.12807 = 0.13947 -0.01747 0.05275 -0.02874 AFIX 43 H67 2 0.776799 0.749934 -0.020203 11.00000 -1.20000 AFIX 0 C68 1 0.685662 0.699083 0.043907 11.00000 0.17674 0.09369 = 0.13330 0.00120 0.06107 -0.01339 AFIX 43 H68 2 0.646776 0.694187 0.078790 11.00000 -1.20000 AFIX 0 C69 1 0.713844 0.726175 0.048312 11.00000 0.22953 0.06773 = 0.18553 -0.00898 0.09179 0.01840 C70 1 0.682901 0.746504 0.119749 11.00000 0.31364 0.06718 = 0.24613 0.00649 0.10225 0.02165 AFIX 23 H70A 2 0.677864 0.763373 0.087678 11.00000 -1.20000 H70B 2 0.636626 0.740685 0.137553 11.00000 -1.20000 AFIX 0 C71 1 0.697125 0.730311 0.273261 11.00000 0.24486 0.10941 = 0.17396 -0.02634 0.11215 -0.02686 C72 1 0.634843 0.731879 0.314278 11.00000 0.25059 0.11064 = 0.18313 -0.01697 0.11202 -0.02614 AFIX 43 H72 2 0.601093 0.743315 0.289411 11.00000 -1.20000 AFIX 0 C73 1 0.619556 0.716265 0.395506 11.00000 0.25045 0.12055 = 0.18900 -0.00816 0.11464 -0.02893 AFIX 43 H73 2 0.575519 0.717112 0.422560 11.00000 -1.20000 AFIX 0 C74 1 0.668790 0.700255 0.433291 11.00000 0.24946 0.11768 = 0.19160 -0.00796 0.11755 -0.02492 AFIX 43 H74 2 0.658964 0.690055 0.486698 11.00000 -1.20000 AFIX 0 C75 1 0.736117 0.698937 0.391339 11.00000 0.25180 0.11458 = 0.18340 -0.01787 0.11516 -0.03008 AFIX 43 H75 2 0.770381 0.687948 0.417570 11.00000 -1.20000 AFIX 0 C76 1 0.750033 0.713591 0.313840 11.00000 0.24519 0.10867 = 0.17347 -0.02166 0.10948 -0.03416 C77 1 0.824595 0.691879 0.204830 11.00000 0.19946 0.12368 = 0.11976 -0.03266 0.05661 -0.02305 AFIX 23 H77A 2 0.869447 0.693550 0.174159 11.00000 -1.20000 H77B 2 0.788495 0.692158 0.155278 11.00000 -1.20000 AFIX 0 C78 1 0.821922 0.665890 0.256778 11.00000 0.11367 0.12812 = 0.10905 -0.03717 0.02283 -0.00489 C79 1 0.874952 0.657734 0.303605 11.00000 0.11725 0.12910 = 0.10052 -0.04229 0.01976 -0.01492 AFIX 43 H79 2 0.915208 0.668044 0.304368 11.00000 -1.20000 AFIX 0 C80 1 0.761973 0.651632 0.257191 11.00000 0.10699 0.12958 = 0.11312 -0.03365 0.03273 0.00579 AFIX 43 H80 2 0.722172 0.657710 0.224928 11.00000 -1.20000 AFIX 0 C81 1 0.875774 0.632895 0.356424 11.00000 0.11131 0.13371 = 0.08755 -0.03801 0.02261 -0.01228 AFIX 43 H81 2 0.915531 0.627236 0.389805 11.00000 -1.20000 AFIX 0 C82 1 0.760662 0.627506 0.307046 11.00000 0.10149 0.12440 = 0.10412 -0.03379 0.02995 0.00405 AFIX 43 H82 2 0.719515 0.617709 0.306297 11.00000 -1.20000 AFIX 0 C83 1 0.815481 0.618258 0.354756 11.00000 0.10115 0.12545 = 0.08221 -0.03850 0.02348 -0.00786 C84 1 0.814589 0.594775 0.407132 11.00000 0.09457 0.14669 = 0.05323 -0.01487 0.02965 -0.00174 AFIX 23 H84A 2 0.767736 0.591601 0.429874 11.00000 -1.20000 H84B 2 0.845684 0.596372 0.462341 11.00000 -1.20000 AFIX 0 PART 1 O1G 6 0.583772 0.558809 0.447524 21.00000 0.09013 O2G 6 0.637869 0.602208 0.508850 21.00000 0.09768 C1G 1 0.547772 0.600519 0.393487 21.00000 0.08259 C2G 1 0.540880 0.574801 0.394070 21.00000 0.07633 C3G 1 0.495143 0.561237 0.333721 21.00000 0.07756 AFIX 43 H3G 2 0.495864 0.542893 0.331654 21.00000 -1.20000 AFIX 0 C4G 1 0.448444 0.575245 0.276631 21.00000 0.09054 AFIX 43 H4G 2 0.415706 0.566598 0.237886 21.00000 -1.20000 AFIX 0 C5G 1 0.451941 0.602847 0.278925 21.00000 0.09552 AFIX 43 H5G 2 0.420900 0.613155 0.243113 21.00000 -1.20000 AFIX 0 C6G 1 0.503692 0.614293 0.336896 21.00000 0.11467 AFIX 43 H6G 2 0.507909 0.632578 0.336300 21.00000 -1.20000 AFIX 0 C7G 1 0.600600 0.614757 0.452557 21.00000 0.08687 C8G 1 0.600920 0.641664 0.449239 21.00000 0.10882 AFIX 33 H8G1 2 0.568384 0.647586 0.400803 21.00000 -1.50000 H8G2 2 0.587602 0.648578 0.510148 21.00000 -1.50000 H8G3 2 0.647000 0.647752 0.434434 21.00000 -1.50000 AFIX 0 PART 2 O2W 6 0.671588 0.617701 0.520360 -21.00000 0.16674 PART 0 O1W 6 0.910352 0.714906 0.433133 11.00000 0.24442 N1S 3 0.669185 0.550922 -0.094530 11.00000 0.08210 0.09596 = 0.06682 0.00007 -0.00923 -0.00354 C1S 1 0.715863 0.541242 -0.123360 11.00000 0.05777 0.11517 = 0.05847 -0.00362 -0.01132 -0.00289 C1T 1 0.777164 0.530649 -0.160670 11.00000 0.08711 0.11175 = 0.06391 -0.00875 0.00554 0.00591 AFIX 137 H1T1 2 0.793340 0.541752 -0.211273 11.00000 -1.50000 H1T2 2 0.767815 0.513303 -0.185261 11.00000 -1.50000 H1T3 2 0.812396 0.529625 -0.111073 11.00000 -1.50000 AFIX 0 N2S 3 0.598337 0.642221 0.127904 11.00000 0.18082 C2S 1 0.588092 0.619689 0.112799 11.00000 0.14491 C2T 1 0.578194 0.591408 0.102631 11.00000 0.11505 AFIX 137 H2T1 2 0.583289 0.583120 0.164060 11.00000 -1.50000 H2T2 2 0.612519 0.584459 0.060195 11.00000 -1.50000 H2T3 2 0.532233 0.587958 0.076919 11.00000 -1.50000 AFIX 0 SAME 0.01 0.02 N1S > C1T N3S 3 0.784351 0.396121 0.324720 11.00000 0.35248 C3S 1 0.831753 0.393376 0.370544 11.00000 0.41006 C3T 1 0.879200 0.383058 0.438681 11.00000 0.36302 AFIX 137 H3T1 2 0.853946 0.374069 0.487619 11.00000 -1.50000 H3T2 2 0.905959 0.397174 0.466779 11.00000 -1.50000 H3T3 2 0.910106 0.370881 0.408187 11.00000 -1.50000 AFIX 0 HKLF 4 REM 131115-3 REM R1 = 0.1187 for 12006 Fo > 4sig(Fo) and 0.1962 for all 25302 data REM 1130 parameters refined using 138 restraints END WGHT 0.2000 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x+2, -y+1, -z HTAB N1 Cl2_$1 HTAB N2 Cl8_$1 EQIV $2 -x+1, -y+1, -z HTAB N3 Cl3_$2 HTAB N4 N1S_$2 EQIV $3 -x+1, -y+1, -z+1 HTAB N5 Cl4_$3 EQIV $4 x, y, z+1 HTAB N6 Cl2_$4 HTAB C14 Cl3 HTAB C19 Cl9_$2 HTAB C21 Cl5_$3 HTAB C28 Cl5 EQIV $5 -x+2, -y+1, -z+1 HTAB C33 Cl8_$5 HTAB C35 Cl7_$5 HTAB C35 Cl6 HTAB C42 Cl1 HTAB N8 Cl1 EQIV $6 x, y, z-1 HTAB N9 O2G^a_$6 HTAB N9 O2W^b_$6 EQIV $7 x, -y+3/2, z-1/2 HTAB N10 Cl11_$7 EQIV $8 x, -y+3/2, z+1/2 HTAB N11 Cl10_$8 HTAB N12 O1W HTAB C44 Cl5 HTAB C49 Cl8 HTAB C56 Cl5_$6 HTAB C58 Cl6_$6 HTAB C8G^a Cl9_$4 HTAB C1T Cl6_$6 HTAB C1T Cl1 HTAB C3T Cl7_$5 REM Highest difference peak 1.595, deepest hole -1.850, 1-sigma level 0.178 Q1 1 0.8563 0.7456 0.2761 11.00000 0.05 1.60 Q2 1 0.4827 0.7060 0.6225 11.00000 0.05 1.44 Q3 1 0.7116 0.6696 -0.1935 11.00000 0.05 1.27 Q4 1 0.4901 0.3127 0.0706 11.00000 0.05 1.21 Q5 1 0.6149 0.3677 0.3808 11.00000 0.05 1.10 Q6 1 0.4485 0.6703 0.1681 11.00000 0.05 1.00 Q7 1 0.0088 0.3421 0.9415 11.00000 0.05 0.99 Q8 1 0.4190 0.6589 0.1247 11.00000 0.05 0.98 Q9 1 0.7822 0.5445 0.5935 11.00000 0.05 0.90 Q10 1 0.4671 0.6942 0.5358 11.00000 0.05 0.89 Q11 1 0.0974 0.6318 0.3802 11.00000 0.05 0.89 Q12 1 0.5047 0.6886 0.2154 11.00000 0.05 0.88 Q13 1 0.0844 0.6362 0.3572 11.00000 0.05 0.88 Q14 1 0.0313 0.6677 0.4375 11.00000 0.05 0.86 Q15 1 1.0365 0.4898 0.0654 11.00000 0.05 0.86 Q16 1 0.9999 0.4890 -0.0174 11.00000 0.05 0.85 Q17 1 0.6718 0.7040 -0.1550 11.00000 0.05 0.85 Q18 1 0.7722 0.4513 0.6089 11.00000 0.05 0.81 Q19 1 -0.1962 0.3658 0.9644 11.00000 0.05 0.80 Q20 1 -0.0330 0.3455 0.8570 11.00000 0.05 0.78 Q21 1 0.0624 0.6490 0.4199 11.00000 0.05 0.75 Q22 1 0.6636 0.3884 0.4880 11.00000 0.05 0.75 Q23 1 0.9279 0.4914 -0.1240 11.00000 0.05 0.72 Q24 1 0.8417 0.4862 -0.0088 11.00000 0.05 0.72 Q25 1 0.6316 0.3751 0.4623 11.00000 0.05 0.71 Q26 1 0.0227 0.2678 0.0371 11.00000 0.05 0.70 Q27 1 0.7901 0.4026 0.4421 11.00000 0.05 0.69 Q28 1 0.9141 0.4931 0.0886 11.00000 0.05 0.69 Q29 1 1.0112 0.5013 -0.0353 11.00000 0.05 0.69 Q30 1 0.3951 0.4842 0.1755 11.00000 0.05 0.69 Q31 1 0.7166 0.3700 0.1957 11.00000 0.05 0.68 Q32 1 0.4634 0.4920 0.0783 11.00000 0.05 0.68 Q33 1 0.8717 0.5079 0.0393 11.00000 0.05 0.68 Q34 1 0.5890 0.6418 0.0814 11.00000 0.05 0.67 Q35 1 0.8703 0.5180 0.6003 11.00000 0.05 0.67 Q36 1 -0.2715 0.3830 0.8738 11.00000 0.05 0.67 Q37 1 0.7842 0.5191 0.6999 11.00000 0.05 0.67 Q38 1 0.5113 0.5064 0.1178 11.00000 0.05 0.65 Q39 1 0.7216 0.3831 0.3612 11.00000 0.05 0.65 Q40 1 -0.1607 0.3593 0.9629 11.00000 0.05 0.65 Q41 1 0.2845 0.6495 0.3054 11.00000 0.05 0.64 Q42 1 -0.2267 0.3689 0.9326 11.00000 0.05 0.64 Q43 1 0.9097 0.4722 -0.1012 11.00000 0.05 0.63 Q44 1 0.7313 0.4624 0.6005 11.00000 0.05 0.63 Q45 1 0.7600 0.3736 0.1961 11.00000 0.05 0.63 Q46 1 0.4026 0.4773 0.1140 11.00000 0.05 0.62 Q47 1 0.9166 0.4565 -0.0144 11.00000 0.05 0.62 Q48 1 0.5487 0.4884 0.1715 11.00000 0.05 0.62 Q49 1 0.7152 0.5192 0.5970 11.00000 0.05 0.61 Q50 1 0.8735 0.4659 0.0372 11.00000 0.05 0.60 Q51 1 0.0581 0.6889 0.7565 11.00000 0.05 0.59 Q52 1 0.4642 0.4842 0.2791 11.00000 0.05 0.59 Q53 1 1.0703 0.4262 -0.1772 11.00000 0.05 0.59 Q54 1 0.8487 0.4761 -0.0605 11.00000 0.05 0.59 Q55 1 0.6821 0.3780 0.2847 11.00000 0.05 0.59 Q56 1 0.8473 0.7821 0.2061 11.00000 0.05 0.58 Q57 1 0.4515 0.5084 0.1530 11.00000 0.05 0.58 Q58 1 0.8602 0.6048 -0.0488 11.00000 0.05 0.57 Q59 1 0.5678 0.3978 0.1510 11.00000 0.05 0.57 Q60 1 0.7955 0.5218 0.4947 11.00000 0.05 0.57 Q61 1 1.0244 0.4406 -0.2200 11.00000 0.05 0.57 Q62 1 0.7820 0.7315 0.2567 11.00000 0.05 0.56 Q63 1 0.4540 0.4604 0.1627 11.00000 0.05 0.56 Q64 1 0.6008 0.6588 -0.2320 11.00000 0.05 0.56 Q65 1 0.9610 0.4701 -0.0809 11.00000 0.05 0.55 Q66 1 0.9354 0.5013 -0.1022 11.00000 0.05 0.55 Q67 1 -0.1869 0.3620 0.8214 11.00000 0.05 0.54 Q68 1 0.9326 0.4613 -0.1592 11.00000 0.05 0.53 Q69 1 0.5409 0.4977 0.2228 11.00000 0.05 0.53 Q70 1 0.7405 0.4680 0.6347 11.00000 0.05 0.52 Q71 1 0.8009 0.3791 0.2209 11.00000 0.05 0.52 Q72 1 0.0630 0.6955 0.6843 11.00000 0.05 0.52 Q73 1 0.4924 0.5123 0.1925 11.00000 0.05 0.52 Q74 1 0.8951 0.7647 0.2210 11.00000 0.05 0.52 Q75 1 0.5462 0.3129 0.0821 11.00000 0.05 0.52 Q76 1 0.8132 0.6527 -0.2941 11.00000 0.05 0.51 Q77 1 0.3976 0.5004 0.1435 11.00000 0.05 0.51 Q78 1 0.8441 0.4913 0.1487 11.00000 0.05 0.51 Q79 1 0.7469 0.5006 0.6624 11.00000 0.05 0.51 Q80 1 0.9240 0.5330 0.1044 11.00000 0.05 0.51 Q81 1 0.7582 0.5642 0.6606 11.00000 0.05 0.51 Q82 1 0.6961 0.5807 0.5750 11.00000 0.05 0.51 Q83 1 0.4855 0.2670 0.0076 11.00000 0.05 0.50 Q84 1 0.8920 0.5918 0.3617 11.00000 0.05 0.50 Q85 1 0.9407 0.7372 0.1968 11.00000 0.05 0.49 Q86 1 0.4864 0.2514 -0.1092 11.00000 0.05 0.49 Q87 1 -0.0719 0.3480 0.9064 11.00000 0.05 0.48 Q88 1 0.8973 0.6637 -0.2955 11.00000 0.05 0.48 Q89 1 -0.0383 0.2747 0.0023 11.00000 0.05 0.48 Q90 1 0.4628 0.5010 0.2625 11.00000 0.05 0.48 Q91 1 0.9204 0.6050 0.2785 11.00000 0.05 0.48 Q92 1 0.5413 0.4826 0.0394 11.00000 0.05 0.48 Q93 1 0.5080 0.2450 -0.1469 11.00000 0.05 0.48 Q94 1 0.6906 0.6603 -0.4235 11.00000 0.05 0.48 Q95 1 0.9578 0.4449 -0.2117 11.00000 0.05 0.48 Q96 1 0.9506 0.4425 -0.0428 11.00000 0.05 0.48 Q97 1 0.8821 0.5124 -0.1264 11.00000 0.05 0.47 Q98 1 0.7689 0.6652 -0.2678 11.00000 0.05 0.47 Q99 1 0.7558 0.4498 0.5190 11.00000 0.05 0.47 Q100 1 0.7263 0.7181 0.3160 11.00000 0.05 0.47 ; _shelx_res_checksum 28569 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-1/2-Y,-1/2+Z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.91897(5) 0.48769(2) -0.01419(5) 0.0637(3) Uani 1 1 d . . . . . Pd2 Pd 0.47132(5) 0.48543(2) 0.17251(6) 0.0674(3) Uani 1 1 d . . . . . Pd3 Pd 0.79239(6) 0.51966(2) 0.59712(6) 0.0757(3) Uani 1 1 d . . . . . Cl1 Cl 0.91865(17) 0.53185(6) 0.01192(18) 0.0702(8) Uani 1 1 d . . . . . Cl2 Cl 0.92511(17) 0.49166(6) -0.17501(17) 0.0716(8) Uani 1 1 d . . . . . Cl3 Cl 0.49987(18) 0.52537(6) 0.1131(2) 0.0740(9) Uani 1 1 d . . . . . Cl4 Cl 0.37932(18) 0.50214(7) 0.2517(2) 0.0773(9) Uani 1 1 d . . . . . Cl5 Cl 0.7172(2) 0.55265(7) 0.5672(2) 0.0870(10) Uani 1 1 d . . . . . Cl6 Cl 0.8792(2) 0.54799(8) 0.6286(2) 0.0946(11) Uani 1 1 d . . . . . N1 N 0.9273(5) 0.48089(19) 0.1256(6) 0.065(3) Uani 1 1 d . . . . . H1N H 0.964572 0.492155 0.151769 0.078 Uiso 1 1 calc R U . . . N2 N 0.9125(5) 0.44850(19) -0.0267(6) 0.070(3) Uani 1 1 d . . . . . H2N H 0.947971 0.443724 -0.073319 0.084 Uiso 1 1 calc R U . . . N3 N 0.5493(6) 0.4688(2) 0.1031(7) 0.076(3) Uani 1 1 d . . . . . H3N H 0.547592 0.475398 0.037212 0.091 Uiso 1 1 calc R U . . . N4 N 0.4530(6) 0.44794(19) 0.2184(6) 0.069(3) Uani 1 1 d . . . . . H4N H 0.404426 0.444076 0.200004 0.083 Uiso 1 1 calc R U . . . N5 N 0.7197(5) 0.4929(2) 0.5659(6) 0.068(3) Uani 1 1 d . . . . . H5N H 0.675940 0.498226 0.595522 0.082 Uiso 1 1 calc R U . . . N6 N 0.8514(6) 0.4893(2) 0.6302(6) 0.079(3) Uani 1 1 d . . . . . H6N H 0.866752 0.492434 0.696382 0.095 Uiso 1 1 calc R U . . . C1 C 0.9479(7) 0.4544(3) 0.1374(8) 0.073(3) Uani 1 1 d . . . . . C2 C 0.9773(7) 0.4452(3) 0.2198(7) 0.073(4) Uani 1 1 d . . . . . H2A H 0.985357 0.456829 0.270223 0.087 Uiso 1 1 calc R U . . . C3 C 0.9944(7) 0.4209(3) 0.2299(8) 0.077(4) Uani 1 1 d . . . . . H3A H 1.016487 0.415443 0.286426 0.093 Uiso 1 1 calc R U . . . C4 C 0.9806(8) 0.4023(3) 0.1581(10) 0.092(4) Uani 1 1 d . . . . . H4A H 0.989649 0.384447 0.167294 0.111 Uiso 1 1 calc R U . . . C5 C 0.9528(7) 0.4118(3) 0.0720(8) 0.076(4) Uani 1 1 d . . . . . H5A H 0.945244 0.400513 0.020443 0.091 Uiso 1 1 calc R U . . . C6 C 0.9374(6) 0.4369(2) 0.0649(7) 0.063(3) Uani 1 1 d . . . . . C7 C 0.8477(6) 0.4380(2) -0.0651(7) 0.064(3) Uani 1 1 d . . . . . H7A H 0.849675 0.418893 -0.064543 0.077 Uiso 1 1 calc R U . . . H7B H 0.841562 0.443697 -0.130907 0.077 Uiso 1 1 calc R U . . . C8 C 0.7884(7) 0.4468(2) -0.0098(7) 0.067(3) Uani 1 1 d . . . . . C9 C 0.7497(7) 0.4675(3) -0.0388(8) 0.074(4) Uani 1 1 d . . . . . H9A H 0.760515 0.475085 -0.097214 0.088 Uiso 1 1 calc R U . . . C10 C 0.7679(7) 0.4351(3) 0.0746(8) 0.073(3) Uani 1 1 d . . . . . H10A H 0.791790 0.420412 0.097590 0.087 Uiso 1 1 calc R U . . . C11 C 0.6975(8) 0.4779(3) 0.0089(8) 0.079(4) Uani 1 1 d . . . . . H11A H 0.674090 0.492722 -0.014208 0.095 Uiso 1 1 calc R U . . . C12 C 0.7137(7) 0.4448(3) 0.1240(8) 0.071(3) Uani 1 1 d . . . . . H12A H 0.700114 0.436580 0.180192 0.085 Uiso 1 1 calc R U . . . C13 C 0.6789(7) 0.4665(3) 0.0922(8) 0.074(4) Uani 1 1 d . . . . . C14 C 0.6159(7) 0.4769(3) 0.1455(8) 0.070(3) Uani 1 1 d . . . . . H14A H 0.618423 0.470728 0.211018 0.084 Uiso 1 1 calc R U . . . H14B H 0.617833 0.496034 0.146783 0.084 Uiso 1 1 calc R U . . . C15 C 0.5371(8) 0.4409(2) 0.0998(8) 0.071(3) Uani 1 1 d . . . . . C16 C 0.5737(7) 0.4256(3) 0.0367(9) 0.081(4) Uani 1 1 d . . . . . H16 H 0.602746 0.432782 -0.009174 0.098 Uiso 1 1 calc R U . . . C17 C 0.5637(11) 0.3983(3) 0.0469(13) 0.114(6) Uani 1 1 d . . . . . H17 H 0.586944 0.386793 0.006516 0.137 Uiso 1 1 calc R U . . . C18 C 0.5215(9) 0.3885(3) 0.1133(12) 0.092(4) Uani 1 1 d . . . . . H18 H 0.518336 0.370304 0.120269 0.110 Uiso 1 1 calc R U . . . C19 C 0.4841(8) 0.4038(3) 0.1694(10) 0.088(4) Uani 1 1 d . . . . . H19 H 0.451799 0.396850 0.211421 0.106 Uiso 1 1 calc R U . . . C20 C 0.4951(7) 0.4304(3) 0.1628(10) 0.077(4) Uani 1 1 d . . . . . C21 C 0.4576(7) 0.4438(3) 0.3200(8) 0.079(4) Uani 1 1 d . . . . . H21A H 0.457014 0.425071 0.333209 0.095 Uiso 1 1 calc R U . . . H21B H 0.417209 0.451684 0.349738 0.095 Uiso 1 1 calc R U . . . C22 C 0.5231(7) 0.4557(3) 0.3628(9) 0.080(4) Uani 1 1 d . . . . . C23 C 0.5242(7) 0.4813(3) 0.3940(8) 0.071(3) Uani 1 1 d . . . . . H23 H 0.483130 0.491162 0.393836 0.085 Uiso 1 1 calc R U . . . C24 C 0.5849(7) 0.4414(3) 0.3651(8) 0.075(4) Uani 1 1 d . . . . . H24 H 0.584785 0.423914 0.344999 0.091 Uiso 1 1 calc R U . . . C25 C 0.5847(7) 0.4922(3) 0.4251(8) 0.080(4) Uani 1 1 d . . . . . H25 H 0.585009 0.509564 0.446215 0.096 Uiso 1 1 calc R U . . . C26 C 0.6478(8) 0.4531(3) 0.3974(8) 0.078(4) Uani 1 1 d . . . . . H26 H 0.689560 0.443645 0.398794 0.094 Uiso 1 1 calc R U . . . C27 C 0.6451(7) 0.4782(3) 0.4260(8) 0.074(4) Uani 1 1 d . . . . . C28 C 0.7084(7) 0.4919(3) 0.4611(7) 0.073(3) Uani 1 1 d . . . . . H28A H 0.706838 0.509872 0.437378 0.087 Uiso 1 1 calc R U . . . H28B H 0.748632 0.483441 0.433132 0.087 Uiso 1 1 calc R U . . . C29 C 0.7429(5) 0.4672(2) 0.6094(6) 0.050(3) Uani 1 1 d . . . . . C30 C 0.6966(9) 0.4477(3) 0.6144(8) 0.089(4) Uani 1 1 d . . . . . H30 H 0.650745 0.449492 0.591802 0.106 Uiso 1 1 calc R U . . . C31 C 0.7217(9) 0.4241(3) 0.6564(11) 0.098(5) Uani 1 1 d . . . . . H31 H 0.691783 0.409832 0.665261 0.117 Uiso 1 1 calc R U . . . C32 C 0.7891(9) 0.4225(3) 0.6830(9) 0.084(4) Uani 1 1 d . . . . . H32 H 0.805455 0.406898 0.710670 0.101 Uiso 1 1 calc R U . . . C33 C 0.8319(8) 0.4416(3) 0.6719(8) 0.090(5) Uani 1 1 d . . . . . H33 H 0.878815 0.439282 0.688583 0.108 Uiso 1 1 calc R U . . . C34 C 0.8089(8) 0.4667(3) 0.6340(8) 0.080(4) Uani 1 1 d . . . . . C35 C 0.9173(7) 0.4852(3) 0.5762(7) 0.077(4) Uani 1 1 d . . . . . H35A H 0.938128 0.468389 0.593622 0.092 Uiso 1 1 calc R U . . . H35B H 0.950593 0.499049 0.591666 0.092 Uiso 1 1 calc R U . . . C36 C 0.8995(7) 0.4856(3) 0.4702(8) 0.069(3) Uani 1 1 d . . . . . C37 C 0.9113(7) 0.5079(3) 0.4218(8) 0.073(3) Uani 1 1 d . . . . . H37 H 0.928769 0.522727 0.453345 0.087 Uiso 1 1 calc R U . . . C38 C 0.8716(7) 0.4636(3) 0.4241(8) 0.076(4) Uani 1 1 d . . . . . H38 H 0.862643 0.448069 0.457386 0.091 Uiso 1 1 calc R U . . . C39 C 0.8976(7) 0.5087(2) 0.3260(7) 0.071(3) Uani 1 1 d . . . . . H39 H 0.906975 0.523959 0.291388 0.085 Uiso 1 1 calc R U . . . C40 C 0.8581(8) 0.4656(3) 0.3290(8) 0.082(4) Uani 1 1 d . . . . . H40 H 0.839794 0.450982 0.296795 0.098 Uiso 1 1 calc R U . . . C41 C 0.8698(6) 0.4870(3) 0.2806(7) 0.067(3) Uani 1 1 d . . . . . C42 C 0.8615(6) 0.4872(2) 0.1765(7) 0.067(3) Uani 1 1 d . . . . . H42A H 0.845107 0.504410 0.156207 0.080 Uiso 1 1 calc R U . . . H42B H 0.826024 0.474374 0.158150 0.080 Uiso 1 1 calc R U . . . Pd4 Pd 0.92790(6) 0.57787(2) 0.27891(6) 0.0760(3) Uani 1 1 d . . . . . Pd5 Pd 0.68516(8) 0.65999(2) -0.26003(10) 0.1021(5) Uani 1 1 d . . . . . Pd6 Pd 0.82165(15) 0.74822(3) 0.19839(15) 0.1855(11) Uani 1 1 d . . . . . Cl7 Cl 0.9885(2) 0.57744(8) 0.4186(2) 0.0937(11) Uani 1 1 d . . . . . Cl8 Cl 1.02305(19) 0.58583(7) 0.1921(2) 0.0822(10) Uani 1 1 d . . . . . Cl9 Cl 0.5783(3) 0.64564(8) -0.3019(3) 0.1191(15) Uani 1 1 d . . . . . Cl10 Cl 0.6442(3) 0.70056(8) -0.2290(4) 0.1415(19) Uani 1 1 d . . . . . Cl11 Cl 0.8227(6) 0.78749(11) 0.1234(5) 0.249(5) Uani 1 1 d . . . . . Cl12 Cl 0.9405(6) 0.7449(2) 0.2014(7) 0.265(5) Uani 1 1 d . . . . . N7 N 0.8373(6) 0.5718(2) 0.3467(7) 0.082(3) Uani 1 1 d . . . . . H7N H 0.845172 0.557002 0.390350 0.098 Uiso 1 1 calc R U . . . N8 N 0.8672(6) 0.5766(2) 0.1591(6) 0.073(3) Uani 1 1 d . . . . . H8N H 0.890031 0.565050 0.112849 0.088 Uiso 1 1 calc R U . . . N9 N 0.7267(7) 0.6270(2) -0.3018(8) 0.090(3) Uani 1 1 d . . . . . H9N H 0.704381 0.623321 -0.363973 0.109 Uiso 1 1 calc R U . . . N10 N 0.7848(8) 0.6696(3) -0.2267(10) 0.110(4) Uani 1 1 d . . . . . H10N H 0.792203 0.687482 -0.251243 0.132 Uiso 1 1 calc R U . . . N11 N 0.7233(13) 0.7500(3) 0.2023(14) 0.168(5) Uani 1 1 d . U . . . H11N H 0.711753 0.767457 0.227261 0.201 Uiso 1 1 calc R U . . . N12 N 0.8147(12) 0.7144(3) 0.2691(13) 0.176(5) Uani 1 1 d . U . . . H12N H 0.851594 0.714018 0.318456 0.211 Uiso 1 1 calc R U . . . C43 C 0.7871(7) 0.5632(3) 0.2766(7) 0.072(3) Uani 1 1 d . . . . . C44 C 0.7246(8) 0.5526(3) 0.3048(9) 0.083(4) Uani 1 1 d . . . . . H44 H 0.713623 0.551661 0.369244 0.100 Uiso 1 1 calc R U . . . C45 C 0.6800(8) 0.5438(3) 0.2381(9) 0.089(4) Uani 1 1 d . . . . . H45 H 0.636775 0.536988 0.255270 0.107 Uiso 1 1 calc R U . . . C46 C 0.6985(8) 0.5448(3) 0.1430(9) 0.081(4) Uani 1 1 d . . . . . H46 H 0.668166 0.538113 0.096247 0.097 Uiso 1 1 calc R U . . . C47 C 0.7577(7) 0.5551(2) 0.1184(7) 0.068(3) Uani 1 1 d . . . . . H47 H 0.769223 0.555777 0.054083 0.082 Uiso 1 1 calc R U . . . C48 C 0.8025(7) 0.5646(2) 0.1846(8) 0.069(3) Uani 1 1 d . . . . . C49 C 0.8614(8) 0.6036(3) 0.1161(8) 0.082(4) Uani 1 1 d . . . . . H49A H 0.837522 0.615136 0.159999 0.099 Uiso 1 1 calc R U . . . H49B H 0.907918 0.610610 0.106520 0.099 Uiso 1 1 calc R U . . . C50 C 0.8230(7) 0.6030(2) 0.0241(8) 0.072(3) Uani 1 1 d . . . . . C51 C 0.8530(8) 0.5938(3) -0.0575(8) 0.081(4) Uani 1 1 d . . . . . H51 H 0.897620 0.586572 -0.053069 0.097 Uiso 1 1 calc R U . . . C52 C 0.7568(7) 0.6118(2) 0.0181(8) 0.073(3) Uani 1 1 d . . . . . H52 H 0.734657 0.618038 0.072301 0.087 Uiso 1 1 calc R U . . . C53 C 0.8215(7) 0.5947(2) -0.1422(8) 0.073(4) Uani 1 1 d . . . . . H53 H 0.844861 0.589177 -0.196457 0.088 Uiso 1 1 calc R U . . . C54 C 0.7213(8) 0.6115(2) -0.0705(9) 0.080(4) Uani 1 1 d . . . . . H54 H 0.674651 0.616750 -0.074508 0.096 Uiso 1 1 calc R U . . . C55 C 0.7543(8) 0.6038(3) -0.1496(8) 0.077(4) Uani 1 1 d . . . . . C56 C 0.7151(8) 0.6018(2) -0.2420(9) 0.086(4) Uani 1 1 d . . . . . H56A H 0.665665 0.599581 -0.230118 0.103 Uiso 1 1 calc R U . . . H56B H 0.731082 0.586503 -0.277165 0.103 Uiso 1 1 calc R U . . . C57 C 0.7951(9) 0.6309(3) -0.3211(9) 0.089(4) Uani 1 1 d . . . . . C58 C 0.8405(11) 0.6141(4) -0.3716(9) 0.109(6) Uani 1 1 d . . . . . H58 H 0.822061 0.598306 -0.395140 0.131 Uiso 1 1 calc R U . . . C59 C 0.9056(10) 0.6188(3) -0.3877(9) 0.091(4) Uani 1 1 d . . . . . H59 H 0.930787 0.607126 -0.425068 0.109 Uiso 1 1 calc R U . . . C60 C 0.9358(11) 0.6389(3) -0.3543(11) 0.102(5) Uani 1 1 d . . . . . H60 H 0.982765 0.642320 -0.365122 0.123 Uiso 1 1 calc R U . . . C61 C 0.8930(16) 0.6563(4) -0.2979(14) 0.147(10) Uani 1 1 d . . . . . H61 H 0.914762 0.671401 -0.274130 0.176 Uiso 1 1 calc R U . . . C62 C 0.8286(8) 0.6532(3) -0.2772(9) 0.069(4) Uani 1 1 d . . . . . C63 C 0.8066(9) 0.6700(3) -0.1284(12) 0.101(5) Uani 1 1 d . . . . . H63A H 0.798786 0.652515 -0.102276 0.121 Uiso 1 1 calc R U . . . H63B H 0.856651 0.673092 -0.125952 0.121 Uiso 1 1 calc R U . . . C64 C 0.7745(11) 0.6886(3) -0.0670(13) 0.120(6) Uani 1 1 d . . . . . C65 C 0.7937(11) 0.7147(3) -0.0691(12) 0.117(6) Uani 1 1 d . . . . . H65 H 0.829000 0.720006 -0.109853 0.141 Uiso 1 1 calc R U . . . C66 C 0.7170(10) 0.6826(3) -0.0101(13) 0.117(6) Uani 1 1 d . . . . . H66 H 0.700466 0.665311 -0.011496 0.140 Uiso 1 1 calc R U . . . C67 C 0.7633(13) 0.7324(4) -0.0147(15) 0.141(8) Uani 1 1 d . . . . . H67 H 0.776799 0.749934 -0.020203 0.169 Uiso 1 1 calc R U . . . C68 C 0.6857(12) 0.6991(3) 0.0439(13) 0.134(7) Uani 1 1 d . . . . . H68 H 0.646776 0.694187 0.078790 0.161 Uiso 1 1 calc R U . . . C69 C 0.7138(14) 0.7262(3) 0.0483(17) 0.160(10) Uani 1 1 d . . . . . C70 C 0.6829(18) 0.7465(3) 0.120(2) 0.208(14) Uani 1 1 d . . . . . H70A H 0.677864 0.763373 0.087678 0.249 Uiso 1 1 calc R U . . . H70B H 0.636626 0.740685 0.137553 0.249 Uiso 1 1 calc R U . . . C71 C 0.6971(13) 0.7303(3) 0.2733(11) 0.175(5) Uani 1 1 d D U . . . C72 C 0.6348(11) 0.7319(3) 0.3143(13) 0.180(5) Uani 1 1 d D U . . . H72 H 0.601093 0.743315 0.289411 0.216 Uiso 1 1 calc R U . . . C73 C 0.6196(10) 0.7163(3) 0.3955(14) 0.185(6) Uani 1 1 d D U . . . H73 H 0.575519 0.717112 0.422560 0.222 Uiso 1 1 calc R U . . . C74 C 0.6688(12) 0.7003(3) 0.4333(12) 0.185(6) Uani 1 1 d D U . . . H74 H 0.658964 0.690055 0.486698 0.222 Uiso 1 1 calc R U . . . C75 C 0.7361(11) 0.6989(3) 0.3913(14) 0.182(5) Uani 1 1 d D U . . . H75 H 0.770381 0.687948 0.417570 0.218 Uiso 1 1 calc R U . . . C76 C 0.7500(10) 0.7136(4) 0.3138(14) 0.175(5) Uani 1 1 d D U . . . C77 C 0.8246(13) 0.6919(4) 0.2048(13) 0.147(8) Uani 1 1 d . . . . . H77A H 0.869447 0.693550 0.174159 0.176 Uiso 1 1 calc R U . . . H77B H 0.788495 0.692158 0.155278 0.176 Uiso 1 1 calc R U . . . C78 C 0.8219(11) 0.6659(4) 0.2568(13) 0.117(4) Uani 1 1 d . U . . . C79 C 0.8750(11) 0.6577(4) 0.3036(12) 0.115(4) Uani 1 1 d . U . . . H79 H 0.915208 0.668044 0.304368 0.138 Uiso 1 1 calc R U . . . C80 C 0.7620(11) 0.6516(3) 0.2572(12) 0.116(4) Uani 1 1 d . U . . . H80 H 0.722172 0.657710 0.224928 0.139 Uiso 1 1 calc R U . . . C81 C 0.8758(10) 0.6329(3) 0.3564(11) 0.111(3) Uani 1 1 d . U . . . H81 H 0.915531 0.627236 0.389805 0.133 Uiso 1 1 calc R U . . . C82 C 0.7607(10) 0.6275(3) 0.3070(11) 0.110(3) Uani 1 1 d . U . . . H82 H 0.719515 0.617709 0.306297 0.132 Uiso 1 1 calc R U . . . C83 C 0.8155(10) 0.6183(3) 0.3548(11) 0.103(3) Uani 1 1 d . U . . . C84 C 0.8146(9) 0.5948(3) 0.4071(9) 0.098(5) Uani 1 1 d . . . . . H84A H 0.767736 0.591601 0.429874 0.117 Uiso 1 1 calc R U . . . H84B H 0.845684 0.596372 0.462341 0.117 Uiso 1 1 calc R U . . . O1G O 0.5838(7) 0.5588(2) 0.4475(9) 0.090(4) Uiso 0.752(12) 1 d . . P A 1 O2G O 0.6379(8) 0.6022(3) 0.5089(9) 0.098(4) Uiso 0.752(12) 1 d . . P A 1 C1G C 0.5478(11) 0.6005(3) 0.3935(13) 0.083(5) Uiso 0.752(12) 1 d . . P A 1 C2G C 0.5409(10) 0.5748(3) 0.3941(12) 0.076(5) Uiso 0.752(12) 1 d . . P A 1 C3G C 0.4951(10) 0.5612(3) 0.3337(12) 0.078(5) Uiso 0.752(12) 1 d . . P A 1 H3G H 0.495864 0.542893 0.331654 0.093 Uiso 0.752(12) 1 calc R U P A 1 C4G C 0.4484(11) 0.5752(3) 0.2766(13) 0.091(6) Uiso 0.752(12) 1 d . . P A 1 H4G H 0.415706 0.566598 0.237886 0.109 Uiso 0.752(12) 1 calc R U P A 1 C5G C 0.4519(12) 0.6028(4) 0.2789(14) 0.096(6) Uiso 0.752(12) 1 d . . P A 1 H5G H 0.420900 0.613155 0.243113 0.115 Uiso 0.752(12) 1 calc R U P A 1 C6G C 0.5037(13) 0.6143(5) 0.3369(16) 0.115(7) Uiso 0.752(12) 1 d . . P A 1 H6G H 0.507909 0.632578 0.336300 0.138 Uiso 0.752(12) 1 calc R U P A 1 C7G C 0.6006(11) 0.6148(3) 0.4526(13) 0.087(5) Uiso 0.752(12) 1 d . . P A 1 C8G C 0.6009(13) 0.6417(4) 0.4492(15) 0.109(7) Uiso 0.752(12) 1 d . . P A 1 H8G1 H 0.568384 0.647586 0.400803 0.163 Uiso 0.752(12) 1 calc R U P A 1 H8G2 H 0.587602 0.648578 0.510148 0.163 Uiso 0.752(12) 1 calc R U P A 1 H8G3 H 0.647000 0.647752 0.434434 0.163 Uiso 0.752(12) 1 calc R U P A 1 O2W O 0.672(4) 0.6177(13) 0.520(5) 0.17(2) Uiso 0.248(12) 1 d . . P A 2 O1W O 0.9104(13) 0.7149(4) 0.4331(16) 0.244(9) Uiso 1 1 d . . . . . N1S N 0.6692(7) 0.5509(2) -0.0945(8) 0.082(3) Uani 1 1 d D . . . . C1S C 0.7159(8) 0.5412(3) -0.1234(9) 0.077(4) Uani 1 1 d D . . . . C1T C 0.7772(8) 0.5306(3) -0.1607(9) 0.088(4) Uani 1 1 d D . . . . H1T1 H 0.793340 0.541752 -0.211273 0.131 Uiso 1 1 calc R U . . . H1T2 H 0.767815 0.513303 -0.185261 0.131 Uiso 1 1 calc R U . . . H1T3 H 0.812396 0.529625 -0.111073 0.131 Uiso 1 1 calc R U . . . N2S N 0.5983(12) 0.6422(4) 0.1279(15) 0.181(8) Uiso 1 1 d . . . . . C2S C 0.5881(13) 0.6197(4) 0.1128(15) 0.145(7) Uiso 1 1 d . . . . . C2T C 0.5782(10) 0.5914(3) 0.1026(12) 0.115(5) Uiso 1 1 d . . . . . H2T1 H 0.583289 0.583120 0.164060 0.173 Uiso 1 1 calc R U . . . H2T2 H 0.612519 0.584459 0.060195 0.173 Uiso 1 1 calc R U . . . H2T3 H 0.532233 0.587958 0.076919 0.173 Uiso 1 1 calc R U . . . N3S N 0.784(2) 0.3961(8) 0.325(3) 0.35(2) Uiso 1 1 d D . . . . C3S C 0.832(3) 0.3934(11) 0.371(4) 0.41(3) Uiso 1 1 d D . . . . C3T C 0.879(2) 0.3831(9) 0.439(3) 0.36(3) Uiso 1 1 d D . . . . H3T1 H 0.853946 0.374069 0.487619 0.545 Uiso 1 1 calc R U . . . H3T2 H 0.905959 0.397174 0.466779 0.545 Uiso 1 1 calc R U . . . H3T3 H 0.910106 0.370881 0.408187 0.545 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.0548(6) 0.0992(7) 0.0371(4) -0.0040(4) 0.0017(4) -0.0007(5) Pd2 0.0593(7) 0.0914(7) 0.0516(5) 0.0005(4) 0.0017(4) -0.0046(5) Pd3 0.0714(8) 0.1108(8) 0.0449(5) -0.0049(5) 0.0046(5) -0.0089(6) Cl1 0.063(2) 0.101(2) 0.0474(14) -0.0096(14) 0.0035(13) -0.0008(16) Cl2 0.066(2) 0.114(2) 0.0350(12) -0.0022(13) -0.0008(13) -0.0071(17) Cl3 0.073(2) 0.095(2) 0.0545(15) 0.0001(14) 0.0023(15) -0.0067(17) Cl4 0.067(2) 0.106(2) 0.0593(16) -0.0009(16) 0.0075(15) -0.0006(18) Cl5 0.084(3) 0.114(3) 0.0635(18) -0.0032(17) 0.0066(17) 0.001(2) Cl6 0.084(3) 0.128(3) 0.072(2) -0.0077(19) 0.0029(19) -0.015(2) N1 0.052(6) 0.088(7) 0.055(5) -0.010(5) 0.004(5) -0.006(5) N2 0.055(7) 0.102(7) 0.054(5) -0.010(5) 0.004(5) 0.006(6) N3 0.061(7) 0.105(8) 0.061(6) 0.000(5) 0.002(5) -0.014(6) N4 0.060(7) 0.091(7) 0.055(5) 0.004(5) -0.009(5) -0.006(5) N5 0.056(7) 0.111(7) 0.038(4) 0.000(5) 0.004(4) -0.001(6) N6 0.075(8) 0.134(9) 0.029(4) -0.005(5) 0.000(5) -0.022(7) C1 0.066(9) 0.105(9) 0.048(6) -0.001(6) 0.008(6) -0.009(7) C2 0.065(9) 0.110(10) 0.043(6) 0.005(6) -0.007(6) -0.002(8) C3 0.077(10) 0.111(11) 0.044(6) 0.004(7) -0.004(6) -0.013(8) C4 0.073(11) 0.125(11) 0.079(9) 0.019(8) 0.024(8) 0.008(9) C5 0.064(9) 0.105(10) 0.059(7) -0.003(7) 0.006(6) 0.002(7) C6 0.050(8) 0.093(8) 0.045(6) -0.002(6) 0.002(5) -0.001(6) C7 0.038(7) 0.102(8) 0.052(6) -0.019(6) 0.009(5) -0.001(6) C8 0.066(9) 0.096(8) 0.039(5) 0.002(6) -0.004(6) -0.004(7) C9 0.065(9) 0.110(10) 0.046(6) 0.007(6) 0.013(6) -0.013(8) C10 0.061(9) 0.100(9) 0.057(7) -0.003(6) 0.006(6) 0.003(7) C11 0.073(10) 0.114(10) 0.051(7) 0.015(7) -0.003(7) 0.001(8) C12 0.062(9) 0.105(9) 0.046(6) 0.008(6) 0.013(6) 0.007(7) C13 0.059(9) 0.105(9) 0.056(7) -0.012(7) -0.005(6) -0.014(7) C14 0.057(8) 0.099(8) 0.054(6) -0.013(6) -0.005(6) -0.001(7) C15 0.078(10) 0.072(8) 0.063(7) -0.020(6) -0.005(7) -0.002(7) C16 0.064(9) 0.109(11) 0.071(8) 0.002(7) 0.001(7) -0.005(8) C17 0.124(17) 0.106(13) 0.112(13) -0.020(10) -0.015(12) 0.016(11) C18 0.083(12) 0.081(9) 0.112(12) 0.016(9) 0.005(10) -0.009(8) C19 0.082(11) 0.093(10) 0.090(10) -0.002(8) 0.016(9) 0.007(8) C20 0.055(9) 0.092(10) 0.082(9) -0.002(7) -0.007(7) 0.005(7) C21 0.056(9) 0.111(10) 0.072(8) -0.001(7) 0.022(7) 0.001(7) C22 0.066(10) 0.109(10) 0.063(7) 0.021(7) 0.001(7) -0.015(8) C23 0.064(9) 0.095(9) 0.053(6) 0.001(6) 0.003(6) 0.003(7) C24 0.064(9) 0.102(9) 0.060(7) -0.008(6) 0.006(6) 0.008(8) C25 0.064(10) 0.118(10) 0.058(7) -0.019(7) -0.015(7) 0.000(8) C26 0.085(11) 0.089(9) 0.060(7) -0.001(7) 0.004(7) -0.002(8) C27 0.046(8) 0.121(11) 0.056(7) -0.003(7) 0.004(6) -0.008(7) C28 0.071(9) 0.104(9) 0.043(6) 0.003(6) -0.003(6) -0.001(7) C29 0.028(6) 0.098(8) 0.026(4) -0.003(5) 0.005(4) -0.016(6) C30 0.105(13) 0.116(11) 0.045(6) -0.006(7) -0.004(7) 0.014(10) C31 0.084(13) 0.112(11) 0.098(11) -0.001(9) 0.011(9) -0.017(9) C32 0.087(12) 0.108(11) 0.058(7) 0.004(7) -0.004(8) 0.001(9) C33 0.060(10) 0.156(14) 0.054(7) -0.010(8) 0.011(7) 0.026(10) C34 0.089(12) 0.111(10) 0.040(6) -0.003(6) 0.002(6) 0.013(9) C35 0.059(9) 0.133(11) 0.038(6) -0.006(6) -0.003(6) -0.006(8) C36 0.053(8) 0.102(9) 0.051(6) -0.007(6) 0.003(6) -0.002(7) C37 0.061(9) 0.097(9) 0.060(7) -0.006(6) 0.010(6) 0.012(7) C38 0.073(10) 0.100(9) 0.055(7) 0.005(6) 0.008(6) -0.003(7) C39 0.078(10) 0.089(8) 0.044(6) -0.003(6) 0.005(6) -0.005(7) C40 0.083(11) 0.116(10) 0.045(6) -0.002(7) 0.004(7) -0.006(8) C41 0.052(8) 0.115(10) 0.034(5) 0.009(6) 0.013(5) -0.009(7) C42 0.048(7) 0.105(9) 0.048(6) -0.002(6) -0.005(5) 0.012(6) Pd4 0.0694(8) 0.1120(8) 0.0468(5) -0.0109(5) 0.0053(5) -0.0020(6) Pd5 0.1033(11) 0.0885(8) 0.1155(10) 0.0193(7) 0.0272(8) 0.0091(7) Pd6 0.255(3) 0.1322(13) 0.1729(17) -0.0489(11) 0.1090(18) -0.0707(15) Cl7 0.087(3) 0.144(3) 0.0495(16) -0.0157(18) -0.0015(17) 0.005(2) Cl8 0.077(2) 0.112(2) 0.0575(16) -0.0197(16) 0.0069(16) -0.0016(19) Cl9 0.103(4) 0.116(3) 0.139(4) 0.038(3) 0.016(3) 0.015(3) Cl10 0.136(5) 0.091(3) 0.199(5) 0.013(3) 0.045(4) 0.012(3) Cl11 0.427(14) 0.123(4) 0.203(6) -0.056(4) 0.193(8) -0.100(6) Cl12 0.255(11) 0.316(11) 0.229(9) -0.066(7) 0.116(8) -0.146(9) N7 0.077(8) 0.117(8) 0.052(5) 0.000(5) 0.009(5) 0.002(7) N8 0.068(8) 0.102(8) 0.051(5) -0.016(5) 0.009(5) 0.001(6) N9 0.075(9) 0.125(9) 0.072(7) 0.027(6) 0.011(6) 0.020(7) N10 0.125(13) 0.108(9) 0.099(9) 0.022(8) 0.002(9) -0.017(9) N11 0.243(15) 0.104(8) 0.160(11) -0.037(7) 0.103(10) -0.021(9) N12 0.241(14) 0.118(8) 0.173(11) -0.024(8) 0.105(10) -0.032(9) C43 0.071(9) 0.102(9) 0.045(6) -0.004(6) 0.009(6) -0.009(7) C44 0.088(11) 0.101(9) 0.062(7) 0.006(7) 0.023(8) -0.013(8) C45 0.073(10) 0.134(12) 0.061(7) -0.007(8) 0.012(7) -0.011(9) C46 0.068(10) 0.113(10) 0.061(7) -0.001(7) 0.010(7) -0.012(8) C47 0.071(9) 0.092(8) 0.043(6) 0.002(6) 0.015(6) -0.006(7) C48 0.065(9) 0.090(8) 0.051(6) -0.005(6) 0.003(6) 0.004(7) C49 0.091(11) 0.102(10) 0.053(7) -0.008(7) 0.003(7) -0.005(8) C50 0.064(9) 0.095(9) 0.057(7) 0.000(6) -0.006(6) 0.000(7) C51 0.090(11) 0.101(9) 0.052(7) 0.008(6) 0.011(7) 0.014(8) C52 0.063(9) 0.097(9) 0.058(7) -0.003(6) 0.019(6) -0.002(7) C53 0.072(10) 0.092(9) 0.056(7) -0.010(6) 0.003(6) 0.015(7) C54 0.082(11) 0.083(8) 0.075(8) -0.003(7) 0.009(8) 0.007(7) C55 0.089(11) 0.090(9) 0.053(7) -0.002(6) -0.004(7) -0.007(8) C56 0.105(13) 0.083(8) 0.069(8) 0.009(7) -0.008(8) -0.005(8) C57 0.098(13) 0.101(10) 0.067(8) 0.021(7) 0.003(8) 0.033(9) C58 0.134(18) 0.137(14) 0.057(8) -0.002(8) 0.025(10) 0.021(13) C59 0.097(14) 0.118(13) 0.058(8) -0.003(8) 0.014(8) 0.007(10) C60 0.122(15) 0.107(12) 0.080(10) 0.002(9) 0.043(10) 0.015(12) C61 0.24(3) 0.099(12) 0.101(14) 0.043(11) -0.068(18) -0.036(16) C62 0.069(10) 0.066(8) 0.072(8) 0.016(6) 0.036(7) 0.008(7) C63 0.088(12) 0.081(9) 0.133(14) 0.006(9) 0.023(11) -0.005(8) C64 0.152(19) 0.081(10) 0.129(14) -0.022(9) 0.048(13) -0.009(11) C65 0.147(19) 0.096(11) 0.111(13) -0.022(9) 0.045(12) -0.031(11) C66 0.122(16) 0.084(10) 0.146(15) -0.031(10) 0.051(13) -0.012(10) C67 0.16(2) 0.128(15) 0.139(17) -0.017(13) 0.053(16) -0.029(15) C68 0.18(2) 0.094(12) 0.133(14) 0.001(10) 0.061(14) -0.013(13) C69 0.23(3) 0.068(10) 0.19(2) -0.009(11) 0.09(2) 0.018(13) C70 0.31(4) 0.067(11) 0.25(3) 0.006(16) 0.10(3) 0.022(17) C71 0.245(13) 0.109(7) 0.174(9) -0.026(6) 0.112(9) -0.027(7) C72 0.251(13) 0.111(8) 0.183(10) -0.017(7) 0.112(10) -0.026(8) C73 0.250(14) 0.121(9) 0.189(11) -0.008(8) 0.115(10) -0.029(9) C74 0.249(14) 0.118(9) 0.192(11) -0.008(8) 0.118(10) -0.025(9) C75 0.252(14) 0.115(8) 0.183(10) -0.018(7) 0.115(9) -0.030(9) C76 0.245(13) 0.109(7) 0.173(9) -0.022(6) 0.109(9) -0.034(8) C77 0.20(3) 0.124(14) 0.120(14) -0.033(12) 0.057(15) -0.023(15) C78 0.114(9) 0.128(8) 0.109(8) -0.037(6) 0.023(7) -0.005(7) C79 0.117(9) 0.129(8) 0.101(8) -0.042(6) 0.020(7) -0.015(7) C80 0.107(8) 0.130(8) 0.113(8) -0.034(6) 0.033(7) 0.006(7) C81 0.111(8) 0.134(8) 0.088(7) -0.038(6) 0.023(7) -0.012(7) C82 0.101(8) 0.124(8) 0.104(8) -0.034(6) 0.030(7) 0.004(7) C83 0.101(8) 0.125(8) 0.082(7) -0.039(6) 0.023(6) -0.008(6) C84 0.095(12) 0.147(13) 0.053(7) -0.015(8) 0.030(8) -0.002(10) N1S 0.082(10) 0.096(8) 0.067(7) 0.000(6) -0.009(7) -0.004(7) C1S 0.058(10) 0.115(11) 0.058(7) -0.004(7) -0.011(7) -0.003(8) C1T 0.087(12) 0.112(10) 0.064(7) -0.009(7) 0.006(8) 0.006(9) 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 85.3(4) . . ? N1 Pd1 Cl2 171.0(3) . . ? N2 Pd1 Cl2 90.3(3) . . ? N1 Pd1 Cl1 90.7(3) . . ? N2 Pd1 Cl1 174.3(3) . . ? Cl2 Pd1 Cl1 94.16(11) . . ? N3 Pd2 N4 83.9(4) . . ? N3 Pd2 Cl3 90.6(3) . . ? N4 Pd2 Cl3 174.5(3) . . ? N3 Pd2 Cl4 176.8(3) . . ? N4 Pd2 Cl4 93.2(3) . . ? Cl3 Pd2 Cl4 92.29(13) . . ? N6 Pd3 N5 85.0(4) . . ? N6 Pd3 Cl6 92.0(3) . . ? N5 Pd3 Cl6 176.3(3) . . ? N6 Pd3 Cl5 174.8(3) . . ? N5 Pd3 Cl5 91.4(3) . . ? Cl6 Pd3 Cl5 91.68(15) . . ? C1 N1 C42 112.5(10) . . ? C1 N1 Pd1 107.3(7) . . ? C42 N1 Pd1 112.3(7) . . ? C1 N1 H1N 108.2 . . ? C42 N1 H1N 108.2 . . ? Pd1 N1 H1N 108.2 . . ? C7 N2 C6 115.9(10) . . ? C7 N2 Pd1 116.8(8) . . ? C6 N2 Pd1 107.5(7) . . ? C7 N2 H2N 105.2 . . ? C6 N2 H2N 105.2 . . ? Pd1 N2 H2N 105.2 . . ? C15 N3 C14 115.7(10) . . ? C15 N3 Pd2 108.1(8) . . ? C14 N3 Pd2 109.9(7) . . ? C15 N3 H3N 107.6 . . ? C14 N3 H3N 107.6 . . ? Pd2 N3 H3N 107.6 . . ? C21 N4 C20 114.8(10) . . ? C21 N4 Pd2 116.0(8) . . ? C20 N4 Pd2 107.9(8) . . ? C21 N4 H4N 105.8 . . ? C20 N4 H4N 105.8 . . ? Pd2 N4 H4N 105.8 . . ? C28 N5 C29 114.3(9) . . ? C28 N5 Pd3 109.3(7) . . ? C29 N5 Pd3 107.6(6) . . ? C28 N5 H5N 108.5 . . ? C29 N5 H5N 108.5 . . ? Pd3 N5 H5N 108.5 . . ? C34 N6 C35 113.4(11) . . ? C34 N6 Pd3 108.6(9) . . ? C35 N6 Pd3 118.6(8) . . ? C34 N6 H6N 105.0 . . ? C35 N6 H6N 105.0 . . ? Pd3 N6 H6N 105.0 . . ? C2 C1 C6 117.5(12) . . ? C2 C1 N1 122.6(11) . . ? C6 C1 N1 119.9(10) . . ? C3 C2 C1 121.8(12) . . ? C3 C2 H2A 119.1 . . ? C1 C2 H2A 119.1 . . ? C2 C3 C4 121.5(12) . . ? C2 C3 H3A 119.3 . . ? C4 C3 H3A 119.3 . . ? C5 C4 C3 116.9(14) . . ? C5 C4 H4A 121.5 . . ? C3 C4 H4A 121.5 . . ? C6 C5 C4 118.9(12) . . ? C6 C5 H5A 120.5 . . ? C4 C5 H5A 120.5 . . ? C5 C6 C1 123.2(11) . . ? C5 C6 N2 121.4(10) . . ? C1 C6 N2 115.3(11) . . ? N2 C7 C8 111.2(9) . . ? N2 C7 H7A 109.4 . . ? C8 C7 H7A 109.4 . . ? N2 C7 H7B 109.4 . . ? C8 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? C9 C8 C10 115.3(12) . . ? C9 C8 C7 120.6(11) . . ? C10 C8 C7 124.1(12) . . ? C11 C9 C8 125.3(11) . . ? C11 C9 H9A 117.4 . . ? C8 C9 H9A 117.4 . . ? C12 C10 C8 121.1(12) . . ? C12 C10 H10A 119.5 . . ? C8 C10 H10A 119.5 . . ? C9 C11 C13 118.6(13) . . ? C9 C11 H11A 120.7 . . ? C13 C11 H11A 120.7 . . ? C10 C12 C13 120.2(11) . . ? C10 C12 H12A 119.9 . . ? C13 C12 H12A 119.9 . . ? C11 C13 C12 119.5(13) . . ? C11 C13 C14 119.8(12) . . ? C12 C13 C14 120.5(11) . . ? N3 C14 C13 113.4(9) . . ? N3 C14 H14A 108.9 . . ? C13 C14 H14A 108.9 . . ? N3 C14 H14B 108.9 . . ? C13 C14 H14B 108.9 . . ? H14A C14 H14B 107.7 . . ? C20 C15 C16 121.6(12) . . ? C20 C15 N3 118.7(12) . . ? C16 C15 N3 119.4(13) . . ? C15 C16 C17 114.8(15) . . ? C15 C16 H16 122.6 . . ? C17 C16 H16 122.6 . . ? C18 C17 C16 121.4(16) . . ? C18 C17 H17 119.3 . . ? C16 C17 H17 119.3 . . ? C19 C18 C17 122.2(15) . . ? C19 C18 H18 118.9 . . ? C17 C18 H18 118.9 . . ? C18 C19 C20 116.9(15) . . ? C18 C19 H19 121.5 . . ? C20 C19 H19 121.5 . . ? C15 C20 C19 122.8(13) . . ? C15 C20 N4 117.7(12) . . ? C19 C20 N4 119.0(13) . . ? N4 C21 C22 111.8(10) . . ? N4 C21 H21A 109.3 . . ? C22 C21 H21A 109.3 . . ? N4 C21 H21B 109.2 . . ? C22 C21 H21B 109.3 . . ? H21A C21 H21B 107.9 . . ? C23 C22 C24 118.8(13) . . ? C23 C22 C21 120.9(13) . . ? C24 C22 C21 120.2(13) . . ? C25 C23 C22 119.9(13) . . ? C25 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? C22 C24 C26 120.7(13) . . ? C22 C24 H24 119.6 . . ? C26 C24 H24 119.6 . . ? C23 C25 C27 121.2(13) . . ? C23 C25 H25 119.4 . . ? C27 C25 H25 119.4 . . ? C27 C26 C24 117.4(14) . . ? C27 C26 H26 121.3 . . ? C24 C26 H26 121.3 . . ? C26 C27 C25 122.1(13) . . ? C26 C27 C28 121.0(13) . . ? C25 C27 C28 116.9(13) . . ? C27 C28 N5 116.8(11) . . ? C27 C28 H28A 108.1 . . ? N5 C28 H28A 108.1 . . ? C27 C28 H28B 108.1 . . ? N5 C28 H28B 108.1 . . ? H28A C28 H28B 107.3 . . ? C34 C29 C30 127.8(13) . . ? C34 C29 N5 113.9(11) . . ? C30 C29 N5 118.3(10) . . ? C29 C30 C31 115.5(14) . . ? C29 C30 H30 122.3 . . ? C31 C30 H30 122.3 . . ? C32 C31 C30 119.0(15) . . ? C32 C31 H31 120.5 . . ? C30 C31 H31 120.5 . . ? C33 C32 C31 122.3(15) . . ? C33 C32 H32 118.8 . . ? C31 C32 H32 118.8 . . ? C32 C33 C34 121.4(15) . . ? C32 C33 H33 119.3 . . ? C34 C33 H33 119.3 . . ? C29 C34 N6 121.9(13) . . ? C29 C34 C33 113.8(14) . . ? N6 C34 C33 124.1(14) . . ? N6 C35 C36 108.4(10) . . ? N6 C35 H35A 110.0 . . ? C36 C35 H35A 110.0 . . ? N6 C35 H35B 110.0 . . ? C36 C35 H35B 110.0 . . ? H35A C35 H35B 108.4 . . ? C37 C36 C38 120.7(11) . . ? C37 C36 C35 118.1(11) . . ? C38 C36 C35 121.2(11) . . ? C36 C37 C39 119.5(12) . . ? C36 C37 H37 120.3 . . ? C39 C37 H37 120.2 . . ? C40 C38 C36 117.3(12) . . ? C40 C38 H38 121.3 . . ? C36 C38 H38 121.3 . . ? C37 C39 C41 119.8(11) . . ? C37 C39 H39 120.1 . . ? C41 C39 H39 120.1 . . ? C41 C40 C38 122.7(13) . . ? C41 C40 H40 118.6 . . ? C38 C40 H40 118.6 . . ? C40 C41 C39 119.9(10) . . ? C40 C41 C42 120.2(11) . . ? C39 C41 C42 119.5(11) . . ? C41 C42 N1 113.4(9) . . ? C41 C42 H42A 108.9 . . ? N1 C42 H42A 108.9 . . ? C41 C42 H42B 108.9 . . ? N1 C42 H42B 108.9 . . ? H42A C42 H42B 107.7 . . ? N7 Pd4 N8 84.2(4) . . ? N7 Pd4 Cl8 174.8(3) . . ? N8 Pd4 Cl8 91.0(3) . . ? N7 Pd4 Cl7 91.4(3) . . ? N8 Pd4 Cl7 175.2(3) . . ? Cl8 Pd4 Cl7 93.52(14) . . ? N9 Pd5 N10 83.6(6) . . ? N9 Pd5 Cl9 91.0(4) . . ? N10 Pd5 Cl9 174.6(4) . . ? N9 Pd5 Cl10 172.2(4) . . ? N10 Pd5 Cl10 93.7(4) . . ? Cl9 Pd5 Cl10 91.6(2) . . ? N11 Pd6 N12 87.1(9) . . ? N11 Pd6 Cl11 89.4(6) . . ? N12 Pd6 Cl11 176.0(6) . . ? N11 Pd6 Cl12 176.9(7) . . ? N12 Pd6 Cl12 90.1(7) . . ? Cl11 Pd6 Cl12 93.3(4) . . ? C43 N7 C84 115.3(11) . . ? C43 N7 Pd4 107.3(7) . . ? C84 N7 Pd4 114.0(9) . . ? C43 N7 H7N 106.6 . . ? C84 N7 H7N 106.6 . . ? Pd4 N7 H7N 106.6 . . ? C48 N8 C49 115.5(11) . . ? C48 N8 Pd4 107.1(7) . . ? C49 N8 Pd4 109.8(7) . . ? C48 N8 H8N 108.1 . . ? C49 N8 H8N 108.1 . . ? Pd4 N8 H8N 108.1 . . ? C57 N9 C56 112.0(11) . . ? C57 N9 Pd5 109.7(10) . . ? C56 N9 Pd5 119.0(9) . . ? C57 N9 H9N 104.9 . . ? C56 N9 H9N 104.9 . . ? Pd5 N9 H9N 104.9 . . ? C62 N10 C63 109.2(13) . . ? C62 N10 Pd5 108.3(10) . . ? C63 N10 Pd5 119.0(11) . . ? C62 N10 H10N 106.6 . . ? C63 N10 H10N 106.6 . . ? Pd5 N10 H10N 106.6 . . ? C70 N11 C71 106(2) . . ? C70 N11 Pd6 120.7(18) . . ? C71 N11 Pd6 109.5(17) . . ? C70 N11 H11N 106.6 . . ? C71 N11 H11N 106.6 . . ? Pd6 N11 H11N 106.6 . . ? C76 N12 C77 112.1(17) . . ? C76 N12 Pd6 108.5(15) . . ? C77 N12 Pd6 110.9(13) . . ? C76 N12 H12N 108.4 . . ? C77 N12 H12N 108.4 . . ? Pd6 N12 H12N 108.4 . . ? C48 C43 C44 120.6(12) . . ? C48 C43 N7 119.3(12) . . ? C44 C43 N7 120.1(11) . . ? C45 C44 C43 118.7(12) . . ? C45 C44 H44 120.6 . . ? C43 C44 H44 120.6 . . ? C44 C45 C46 119.3(14) . . ? C44 C45 H45 120.3 . . ? C46 C45 H45 120.3 . . ? C47 C46 C45 120.6(13) . . ? C47 C46 H46 119.7 . . ? C45 C46 H46 119.7 . . ? C46 C47 C48 120.8(12) . . ? C46 C47 H47 119.6 . . ? C48 C47 H47 119.6 . . ? C43 C48 C47 119.9(13) . . ? C43 C48 N8 118.3(11) . . ? C47 C48 N8 121.8(11) . . ? C50 C49 N8 111.4(10) . . ? C50 C49 H49A 109.3 . . ? N8 C49 H49A 109.3 . . ? C50 C49 H49B 109.3 . . ? N8 C49 H49B 109.3 . . ? H49A C49 H49B 108.0 . . ? C52 C50 C51 118.0(11) . . ? C52 C50 C49 120.3(12) . . ? C51 C50 C49 121.7(13) . . ? C53 C51 C50 123.1(14) . . ? C53 C51 H51 118.5 . . ? C50 C51 H51 118.5 . . ? C50 C52 C54 119.5(12) . . ? C50 C52 H52 120.2 . . ? C54 C52 H52 120.2 . . ? C51 C53 C55 119.5(12) . . ? C51 C53 H53 120.3 . . ? C55 C53 H53 120.3 . . ? C55 C54 C52 120.2(14) . . ? C55 C54 H54 119.9 . . ? C52 C54 H54 119.9 . . ? C54 C55 C53 119.5(12) . . ? C54 C55 C56 119.9(14) . . ? C53 C55 C56 120.1(12) . . ? C55 C56 N9 109.9(11) . . ? C55 C56 H56A 109.7 . . ? N9 C56 H56A 109.7 . . ? C55 C56 H56B 109.7 . . ? N9 C56 H56B 109.7 . . ? H56A C56 H56B 108.2 . . ? N9 C57 C58 128.0(17) . . ? N9 C57 C62 117.0(14) . . ? C58 C57 C62 114.6(16) . . ? C59 C58 C57 125.1(19) . . ? C59 C58 H58 117.4 . . ? C57 C58 H58 117.4 . . ? C60 C59 C58 121.7(18) . . ? C60 C59 H59 119.2 . . ? C58 C59 H59 119.2 . . ? C59 C60 C61 115.9(19) . . ? C59 C60 H60 122.1 . . ? C61 C60 H60 122.0 . . ? C62 C61 C60 127.2(18) . . ? C62 C61 H61 116.4 . . ? C60 C61 H61 116.4 . . ? C61 C62 N10 129.4(17) . . ? C61 C62 C57 115.1(15) . . ? N10 C62 C57 115.1(14) . . ? C64 C63 N10 117.8(15) . . ? C64 C63 H63A 107.9 . . ? N10 C63 H63A 107.9 . . ? C64 C63 H63B 107.9 . . ? N10 C63 H63B 107.9 . . ? H63A C63 H63B 107.2 . . ? C65 C64 C66 115.8(16) . . ? C65 C64 C63 120.5(17) . . ? C66 C64 C63 123.3(15) . . ? C67 C65 C64 121.4(19) . . ? C67 C65 H65 119.3 . . ? C64 C65 H65 119.3 . . ? C68 C66 C64 124.8(16) . . ? C68 C66 H66 117.6 . . ? C64 C66 H66 117.6 . . ? C65 C67 C69 123.0(19) . . ? C65 C67 H67 118.5 . . ? C69 C67 H67 118.5 . . ? C66 C68 C69 117.2(19) . . ? C66 C68 H68 121.4 . . ? C69 C68 H68 121.4 . . ? C67 C69 C68 116.8(18) . . ? C67 C69 C70 123.1(19) . . ? C68 C69 C70 120(2) . . ? N11 C70 C69 114(2) . . ? N11 C70 H70A 108.8 . . ? C69 C70 H70A 108.8 . . ? N11 C70 H70B 108.8 . . ? C69 C70 H70B 108.8 . . ? H70A C70 H70B 107.7 . . ? C72 C71 C76 119.7(9) . . ? C72 C71 N11 123.8(18) . . ? C76 C71 N11 114.5(19) . . ? C71 C72 C73 120.6(9) . . ? C71 C72 H72 119.7 . . ? C73 C72 H72 119.7 . . ? C74 C73 C72 119.9(9) . . ? C74 C73 H73 120.0 . . ? C72 C73 H73 120.0 . . ? C73 C74 C75 119.9(9) . . ? C73 C74 H74 120.1 . . ? C75 C74 H74 120.1 . . ? C76 C75 C74 119.9(9) . . ? C76 C75 H75 120.0 . . ? C74 C75 H75 120.0 . . ? C75 C76 N12 124.6(19) . . ? C75 C76 C71 119.9(9) . . ? N12 C76 C71 115.5(19) . . ? N12 C77 C78 112.3(15) . . ? N12 C77 H77A 109.1 . . ? C78 C77 H77A 109.1 . . ? N12 C77 H77B 109.1 . . ? C78 C77 H77B 109.1 . . ? H77A C77 H77B 107.9 . . ? C79 C78 C80 120(2) . . ? C79 C78 C77 120(2) . . ? C80 C78 C77 120(2) . . ? C78 C79 C81 123(2) . . ? C78 C79 H79 118.5 . . ? C81 C79 H79 118.5 . . ? C78 C80 C82 119(2) . . ? C78 C80 H80 120.4 . . ? C82 C80 H80 120.4 . . ? C83 C81 C79 117.2(19) . . ? C83 C81 H81 121.4 . . ? C79 C81 H81 121.4 . . ? C83 C82 C80 123(2) . . ? C83 C82 H82 118.7 . . ? C80 C82 H82 118.7 . . ? C82 C83 C81 118.5(19) . . ? C82 C83 C84 123.4(18) . . ? C81 C83 C84 118.0(18) . . ? C83 C84 N7 110.9(11) . . ? C83 C84 H84A 109.5 . . ? N7 C84 H84A 109.5 . . ? C83 C84 H84B 109.5 . . ? N7 C84 H84B 109.5 . . ? H84A C84 H84B 108.1 . . ? C2G C1G C6G 117.3(19) . . ? C2G C1G C7G 123.3(17) . . ? C6G C1G C7G 119.4(17) . . ? C1G C2G O1G 122.3(16) . . ? C1G C2G C3G 123.5(17) . . ? O1G C2G C3G 113.9(14) . . ? C2G C3G C4G 119.4(16) . . ? C2G C3G H3G 120.3 . . ? C4G C3G H3G 120.3 . . ? C5G C4G C3G 118.0(18) . . ? C5G C4G H4G 121.0 . . ? C3G C4G H4G 121.0 . . ? C6G C5G C4G 118(2) . . ? C6G C5G H5G 121.2 . . ? C4G C5G H5G 121.2 . . ? C1G C6G C5G 124(2) . . ? C1G C6G H6G 118.0 . . ? C5G C6G H6G 118.0 . . ? O2G C7G C8G 122.4(19) . . ? O2G C7G C1G 119.1(17) . . ? C8G C7G C1G 118.1(18) . . ? C7G C8G H8G1 109.5 . . ? C7G C8G H8G2 109.5 . . ? H8G1 C8G H8G2 109.5 . . ? C7G C8G H8G3 109.5 . . ? H8G1 C8G H8G3 109.5 . . ? H8G2 C8G H8G3 109.5 . . ? N1S C1S C1T 176.1(18) . . ? C1S C1T H1T1 109.5 . . ? C1S C1T H1T2 109.5 . . ? H1T1 C1T H1T2 109.5 . . ? C1S C1T H1T3 109.5 . . ? H1T1 C1T H1T3 109.5 . . ? H1T2 C1T H1T3 109.5 . . ? N2S C2S C2T 175(2) . . ? C2S C2T H2T1 109.5 . . ? C2S C2T H2T2 109.5 . . ? H2T1 C2T H2T2 109.5 . . ? C2S C2T H2T3 109.5 . . ? H2T1 C2T H2T3 109.5 . . ? H2T2 C2T H2T3 109.5 . . ? N3S C3S C3T 162(6) . . ? C3S C3T H3T1 109.5 . . ? C3S C3T H3T2 109.4 . . ? H3T1 C3T H3T2 109.5 . . ? C3S C3T H3T3 109.5 . . ? H3T1 C3T H3T3 109.5 . . ? H3T2 C3T H3T3 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 2.030(9) . ? Pd1 N2 2.040(10) . ? Pd1 Cl2 2.311(3) . ? Pd1 Cl1 2.316(3) . ? Pd2 N3 2.025(11) . ? Pd2 N4 2.081(10) . ? Pd2 Cl3 2.307(3) . ? Pd2 Cl4 2.308(4) . ? Pd3 N6 1.999(12) . ? Pd3 N5 2.028(10) . ? Pd3 Cl6 2.280(4) . ? Pd3 Cl5 2.287(4) . ? N1 C1 1.438(16) . ? N1 C42 1.522(15) . ? N1 H1N 1.0000 . ? N2 C7 1.474(14) . ? N2 C6 1.512(14) . ? N2 H2N 1.0000 . ? N3 C15 1.466(15) . ? N3 C14 1.484(15) . ? N3 H3N 1.0000 . ? N4 C21 1.468(15) . ? N4 C20 1.468(17) . ? N4 H4N 1.0000 . ? N5 C28 1.510(13) . ? N5 C29 1.530(15) . ? N5 H5N 1.0000 . ? N6 C34 1.438(17) . ? N6 C35 1.527(16) . ? N6 H6N 1.0000 . ? C1 C2 1.385(16) . ? C1 C6 1.389(16) . ? C2 C3 1.310(17) . ? C2 H2A 0.9500 . ? C3 C4 1.427(19) . ? C3 H3A 0.9500 . ? C4 C5 1.423(17) . ? C4 H4A 0.9500 . ? C5 C6 1.335(16) . ? C5 H5A 0.9500 . ? C7 C8 1.484(16) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.371(17) . ? C8 C10 1.412(16) . ? C9 C11 1.349(18) . ? C9 H9A 0.9500 . ? C10 C12 1.377(17) . ? C10 H10A 0.9500 . ? C11 C13 1.381(17) . ? C11 H11A 0.9500 . ? C12 C13 1.386(17) . ? C12 H12A 0.9500 . ? C13 C14 1.555(18) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C20 1.343(19) . ? C15 C16 1.405(18) . ? C16 C17 1.43(2) . ? C16 H16 0.9500 . ? C17 C18 1.36(2) . ? C17 H17 0.9500 . ? C18 C19 1.35(2) . ? C18 H18 0.9500 . ? C19 C20 1.393(19) . ? C19 H19 0.9500 . ? C21 C22 1.536(18) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.397(18) . ? C22 C24 1.415(19) . ? C23 C25 1.375(18) . ? C23 H23 0.9500 . ? C24 C26 1.437(18) . ? C24 H24 0.9500 . ? C25 C27 1.385(19) . ? C25 H25 0.9500 . ? C26 C27 1.364(18) . ? C26 H26 0.9500 . ? C27 C28 1.502(17) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C34 1.330(17) . ? C29 C30 1.360(18) . ? C30 C31 1.44(2) . ? C30 H30 0.9500 . ? C31 C32 1.37(2) . ? C31 H31 0.9500 . ? C32 C33 1.31(2) . ? C32 H32 0.9500 . ? C33 C34 1.47(2) . ? C33 H33 0.9500 . ? C35 C36 1.548(14) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.366(17) . ? C36 C38 1.421(17) . ? C37 C39 1.390(16) . ? C37 H37 0.9500 . ? C38 C40 1.384(16) . ? C38 H38 0.9500 . ? C39 C41 1.400(16) . ? C39 H39 0.9500 . ? C40 C41 1.331(17) . ? C40 H40 0.9500 . ? C41 C42 1.493(14) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? Pd4 N7 2.056(12) . ? Pd4 N8 2.066(9) . ? Pd4 Cl8 2.289(4) . ? Pd4 Cl7 2.301(3) . ? Pd5 N9 1.986(12) . ? Pd5 N10 2.056(15) . ? Pd5 Cl9 2.284(5) . ? Pd5 Cl10 2.293(5) . ? Pd6 N11 1.92(3) . ? Pd6 N12 2.025(17) . ? Pd6 Cl11 2.298(7) . ? Pd6 Cl12 2.326(12) . ? N7 C43 1.459(15) . ? N7 C84 1.537(17) . ? N7 H7N 1.0000 . ? N8 C48 1.458(16) . ? N8 C49 1.529(16) . ? N8 H8N 1.0000 . ? N9 C57 1.384(19) . ? N9 C56 1.579(16) . ? N9 H9N 1.0000 . ? N10 C62 1.413(19) . ? N10 C63 1.460(19) . ? N10 H10N 1.0000 . ? N11 C70 1.42(3) . ? N11 C71 1.53(2) . ? N11 H11N 1.0000 . ? N12 C76 1.43(2) . ? N12 C77 1.50(2) . ? N12 H12N 1.0000 . ? C43 C48 1.356(16) . ? C43 C44 1.403(18) . ? C44 C45 1.358(18) . ? C44 H44 0.9500 . ? C45 C46 1.413(17) . ? C45 H45 0.9500 . ? C46 C47 1.326(18) . ? C46 H46 0.9500 . ? C47 C48 1.369(16) . ? C47 H47 0.9500 . ? C49 C50 1.503(16) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C52 1.372(18) . ? C50 C51 1.397(17) . ? C51 C53 1.347(16) . ? C51 H51 0.9500 . ? C52 C54 1.432(17) . ? C52 H52 0.9500 . ? C53 C55 1.396(19) . ? C53 H53 0.9500 . ? C54 C55 1.371(18) . ? C54 H54 0.9500 . ? C55 C56 1.518(16) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.45(2) . ? C57 C62 1.46(2) . ? C58 C59 1.32(2) . ? C58 H58 0.9500 . ? C59 C60 1.28(2) . ? C59 H59 0.9500 . ? C60 C61 1.48(3) . ? C60 H60 0.9500 . ? C61 C62 1.31(3) . ? C61 H61 0.9500 . ? C63 C64 1.45(2) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.40(2) . ? C64 C66 1.43(2) . ? C65 C67 1.34(2) . ? C65 H65 0.9500 . ? C66 C68 1.31(2) . ? C66 H66 0.9500 . ? C67 C69 1.37(3) . ? C67 H67 0.9500 . ? C68 C69 1.51(2) . ? C68 H68 0.9500 . ? C69 C70 1.59(3) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.36(2) . ? C71 C76 1.46(2) . ? C72 C73 1.45(2) . ? C72 H72 0.9500 . ? C73 C74 1.37(2) . ? C73 H73 0.9500 . ? C74 C75 1.46(2) . ? C74 H74 0.9500 . ? C75 C76 1.37(2) . ? C75 H75 0.9500 . ? C77 C78 1.54(3) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 C79 1.29(2) . ? C78 C80 1.38(3) . ? C79 C81 1.49(2) . ? C79 H79 0.9500 . ? C80 C82 1.44(2) . ? C80 H80 0.9500 . ? C81 C83 1.40(2) . ? C81 H81 0.9500 . ? C82 C83 1.35(2) . ? C82 H82 0.9500 . ? C83 C84 1.43(2) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? O1G C2G 1.40(2) . ? O2G C7G 1.26(2) . ? C1G C2G 1.34(2) . ? C1G C6G 1.37(3) . ? C1G C7G 1.51(3) . ? C2G C3G 1.42(2) . ? C3G C4G 1.41(2) . ? C3G H3G 0.9500 . ? C4G C5G 1.43(2) . ? C4G H4G 0.9500 . ? C5G C6G 1.42(3) . ? C5G H5G 0.9500 . ? C6G H6G 0.9500 . ? C7G C8G 1.39(2) . ? C8G H8G1 0.9800 . ? C8G H8G2 0.9800 . ? C8G H8G3 0.9800 . ? N1S C1S 1.125(17) . ? C1S C1T 1.43(2) . ? C1T H1T1 0.9800 . ? C1T H1T2 0.9800 . ? C1T H1T3 0.9800 . ? N2S C2S 1.20(2) . ? C2S C2T 1.48(2) . ? C2T H2T1 0.9800 . ? C2T H2T2 0.9800 . ? C2T H2T3 0.9800 . ? N3S C3S 1.133(19) . ? C3S C3T 1.43(2) . ? C3T H3T1 0.9800 . ? C3T H3T2 0.9800 . ? C3T H3T3 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 Cl2 . . 3_765 3.279(11) 1.000 2.329 158.1 no N2 H2N Cl8 . . 3_765 3.229(10) 1.000 2.361 144.7 no N3 H3N Cl3 . . 3_665 3.230(10) 1.000 2.323 150.4 no N4 H4N N1S . . 3_665 2.945(16) 1.000 2.080 143.7 no N5 H5N Cl4 . . 3_666 3.283(10) 1.000 2.452 140.2 no N6 H6N Cl2 . . 1_556 3.112(9) 1.000 2.145 162.3 no N8 H8N Cl1 . . . 3.295(10) 1.000 2.318 165.4 no N9 H9N O2W^b . . 1_554 2.782 1.000 1.785 174.8 no N10 H10N Cl11 . . 4_575 3.181(15) 1.000 2.297 146.7 no N11 H11N Cl10 . . 4_576 3.16(2) 1.000 2.214 156.5 no N12 H12N O1W . . . 2.97(3) 1.000 1.983 168.9 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 -75.3(15) . . . . ? Pd1 N1 C1 C2 160.7(11) . . . . ? C42 N1 C1 C6 103.8(13) . . . . ? Pd1 N1 C1 C6 -20.3(14) . . . . ? C6 C1 C2 C3 -1(2) . . . . ? N1 C1 C2 C3 178.5(13) . . . . ? C1 C2 C3 C4 -3(2) . . . . ? C2 C3 C4 C5 5(2) . . . . ? C3 C4 C5 C6 -4(2) . . . . ? C4 C5 C6 C1 1(2) . . . . ? C4 C5 C6 N2 175.6(12) . . . . ? C2 C1 C6 C5 2(2) . . . . ? N1 C1 C6 C5 -177.4(12) . . . . ? C2 C1 C6 N2 -173.5(11) . . . . ? N1 C1 C6 N2 7.4(17) . . . . ? C7 N2 C6 C5 61.5(15) . . . . ? Pd1 N2 C6 C5 -165.8(10) . . . . ? C7 N2 C6 C1 -123.2(12) . . . . ? Pd1 N2 C6 C1 9.5(13) . . . . ? C6 N2 C7 C8 72.3(13) . . . . ? Pd1 N2 C7 C8 -55.9(12) . . . . ? N2 C7 C8 C9 97.5(13) . . . . ? N2 C7 C8 C10 -81.9(15) . . . . ? C10 C8 C9 C11 3.6(19) . . . . ? C7 C8 C9 C11 -175.9(12) . . . . ? C9 C8 C10 C12 -1.7(18) . . . . ? C7 C8 C10 C12 177.8(12) . . . . ? C8 C9 C11 C13 -3(2) . . . . ? C8 C10 C12 C13 -1.0(19) . . . . ? C9 C11 C13 C12 -0.4(19) . . . . ? C9 C11 C13 C14 -175.8(12) . . . . ? C10 C12 C13 C11 2.1(19) . . . . ? C10 C12 C13 C14 177.5(11) . . . . ? C15 N3 C14 C13 61.2(14) . . . . ? Pd2 N3 C14 C13 -176.1(9) . . . . ? C11 C13 C14 N3 76.4(15) . . . . ? C12 C13 C14 N3 -99.0(13) . . . . ? C14 N3 C15 C20 102.7(14) . . . . ? Pd2 N3 C15 C20 -21.0(14) . . . . ? C14 N3 C15 C16 -71.9(14) . . . . ? Pd2 N3 C15 C16 164.4(9) . . . . ? C20 C15 C16 C17 -1.4(19) . . . . ? N3 C15 C16 C17 173.0(12) . . . . ? C15 C16 C17 C18 0(2) . . . . ? C16 C17 C18 C19 4(3) . . . . ? C17 C18 C19 C20 -6(2) . . . . ? C16 C15 C20 C19 -1(2) . . . . ? N3 C15 C20 C19 -175.4(12) . . . . ? C16 C15 C20 N4 -173.1(11) . . . . ? N3 C15 C20 N4 12.5(17) . . . . ? C18 C19 C20 C15 4(2) . . . . ? C18 C19 C20 N4 176.6(12) . . . . ? C21 N4 C20 C15 -128.3(12) . . . . ? Pd2 N4 C20 C15 2.7(13) . . . . ? C21 N4 C20 C19 59.2(15) . . . . ? Pd2 N4 C20 C19 -169.8(10) . . . . ? C20 N4 C21 C22 78.8(14) . . . . ? Pd2 N4 C21 C22 -48.1(14) . . . . ? N4 C21 C22 C23 89.1(14) . . . . ? N4 C21 C22 C24 -86.3(15) . . . . ? C24 C22 C23 C25 0.8(18) . . . . ? C21 C22 C23 C25 -174.7(11) . . . . ? C23 C22 C24 C26 -1.0(18) . . . . ? C21 C22 C24 C26 174.5(11) . . . . ? C22 C23 C25 C27 0.0(19) . . . . ? C22 C24 C26 C27 0.4(18) . . . . ? C24 C26 C27 C25 0.4(19) . . . . ? C24 C26 C27 C28 179.9(11) . . . . ? C23 C25 C27 C26 -1(2) . . . . ? C23 C25 C27 C28 179.9(11) . . . . ? C26 C27 C28 N5 -96.8(14) . . . . ? C25 C27 C28 N5 82.7(15) . . . . ? C29 N5 C28 C27 74.0(14) . . . . ? Pd3 N5 C28 C27 -165.4(10) . . . . ? C28 N5 C29 C34 105.3(11) . . . . ? Pd3 N5 C29 C34 -16.3(10) . . . . ? C28 N5 C29 C30 -71.6(13) . . . . ? Pd3 N5 C29 C30 166.8(8) . . . . ? C34 C29 C30 C31 3.7(19) . . . . ? N5 C29 C30 C31 -179.9(10) . . . . ? C29 C30 C31 C32 -3(2) . . . . ? C30 C31 C32 C33 0(2) . . . . ? C31 C32 C33 C34 3(2) . . . . ? C30 C29 C34 N6 -176.3(11) . . . . ? N5 C29 C34 N6 7.2(15) . . . . ? C30 C29 C34 C33 -0.8(17) . . . . ? N5 C29 C34 C33 -177.3(9) . . . . ? C35 N6 C34 C29 -128.1(12) . . . . ? Pd3 N6 C34 C29 6.0(13) . . . . ? C35 N6 C34 C33 56.9(14) . . . . ? Pd3 N6 C34 C33 -169.0(9) . . . . ? C32 C33 C34 C29 -2.8(18) . . . . ? C32 C33 C34 N6 172.5(12) . . . . ? C34 N6 C35 C36 77.0(13) . . . . ? Pd3 N6 C35 C36 -52.1(12) . . . . ? N6 C35 C36 C37 99.7(14) . . . . ? N6 C35 C36 C38 -80.3(15) . . . . ? C38 C36 C37 C39 -2(2) . . . . ? C35 C36 C37 C39 178.3(12) . . . . ? C37 C36 C38 C40 1(2) . . . . ? C35 C36 C38 C40 -179.1(12) . . . . ? C36 C37 C39 C41 2(2) . . . . ? C36 C38 C40 C41 0(2) . . . . ? C38 C40 C41 C39 1(2) . . . . ? C38 C40 C41 C42 173.3(13) . . . . ? C37 C39 C41 C40 -2(2) . . . . ? C37 C39 C41 C42 -174.1(12) . . . . ? C40 C41 C42 N1 -91.7(15) . . . . ? C39 C41 C42 N1 80.9(15) . . . . ? C1 N1 C42 C41 69.4(13) . . . . ? Pd1 N1 C42 C41 -169.4(8) . . . . ? C84 N7 C43 C48 117.5(14) . . . . ? Pd4 N7 C43 C48 -10.6(15) . . . . ? C84 N7 C43 C44 -64.7(17) . . . . ? Pd4 N7 C43 C44 167.2(11) . . . . ? C48 C43 C44 C45 0(2) . . . . ? N7 C43 C44 C45 -177.5(13) . . . . ? C43 C44 C45 C46 2(2) . . . . ? C44 C45 C46 C47 -2(2) . . . . ? C45 C46 C47 C48 1(2) . . . . ? C44 C43 C48 C47 -2(2) . . . . ? N7 C43 C48 C47 176.0(11) . . . . ? C44 C43 C48 N8 177.9(12) . . . . ? N7 C43 C48 N8 -4.3(18) . . . . ? C46 C47 C48 C43 1(2) . . . . ? C46 C47 C48 N8 -178.4(12) . . . . ? C49 N8 C48 C43 -106.0(13) . . . . ? Pd4 N8 C48 C43 16.6(14) . . . . ? C49 N8 C48 C47 73.7(14) . . . . ? Pd4 N8 C48 C47 -163.6(10) . . . . ? C48 N8 C49 C50 -64.0(14) . . . . ? Pd4 N8 C49 C50 174.8(9) . . . . ? N8 C49 C50 C52 104.9(14) . . . . ? N8 C49 C50 C51 -75.5(16) . . . . ? C52 C50 C51 C53 4(2) . . . . ? C49 C50 C51 C53 -175.3(13) . . . . ? C51 C50 C52 C54 -0.6(19) . . . . ? C49 C50 C52 C54 179.0(11) . . . . ? C50 C51 C53 C55 -4(2) . . . . ? C50 C52 C54 C55 -3.3(19) . . . . ? C52 C54 C55 C53 4(2) . . . . ? C52 C54 C55 C56 175.8(11) . . . . ? C51 C53 C55 C54 0(2) . . . . ? C51 C53 C55 C56 -172.3(12) . . . . ? C54 C55 C56 N9 97.6(15) . . . . ? C53 C55 C56 N9 -90.4(15) . . . . ? C57 N9 C56 C55 59.8(16) . . . . ? Pd5 N9 C56 C55 -69.9(15) . . . . ? C56 N9 C57 C58 60.1(17) . . . . ? Pd5 N9 C57 C58 -165.4(11) . . . . ? C56 N9 C57 C62 -112.6(12) . . . . ? Pd5 N9 C57 C62 21.8(13) . . . . ? N9 C57 C58 C59 -180.0(14) . . . . ? C62 C57 C58 C59 -7(2) . . . . ? C57 C58 C59 C60 4(3) . . . . ? C58 C59 C60 C61 -1(2) . . . . ? C59 C60 C61 C62 1(2) . . . . ? C60 C61 C62 N10 -177.4(14) . . . . ? C60 C61 C62 C57 -5(2) . . . . ? C63 N10 C62 C61 -69.3(19) . . . . ? Pd5 N10 C62 C61 159.7(14) . . . . ? C63 N10 C62 C57 118.1(13) . . . . ? Pd5 N10 C62 C57 -12.9(13) . . . . ? N9 C57 C62 C61 -179.3(12) . . . . ? C58 C57 C62 C61 6.9(18) . . . . ? N9 C57 C62 N10 -5.6(16) . . . . ? C58 C57 C62 N10 -179.3(12) . . . . ? C62 N10 C63 C64 171.3(14) . . . . ? Pd5 N10 C63 C64 -63.8(17) . . . . ? N10 C63 C64 C65 -77(2) . . . . ? N10 C63 C64 C66 95(2) . . . . ? C66 C64 C65 C67 5(3) . . . . ? C63 C64 C65 C67 178(2) . . . . ? C65 C64 C66 C68 -5(3) . . . . ? C63 C64 C66 C68 -178(2) . . . . ? C64 C65 C67 C69 2(4) . . . . ? C64 C66 C68 C69 -2(3) . . . . ? C65 C67 C69 C68 -10(4) . . . . ? C65 C67 C69 C70 174(2) . . . . ? C66 C68 C69 C67 9(4) . . . . ? C66 C68 C69 C70 -174(2) . . . . ? C71 N11 C70 C69 -90(2) . . . . ? Pd6 N11 C70 C69 35(3) . . . . ? C67 C69 C70 N11 -83(3) . . . . ? C68 C69 C70 N11 101(3) . . . . ? C70 N11 C71 C72 -70(2) . . . . ? Pd6 N11 C71 C72 158.6(12) . . . . ? C70 N11 C71 C76 126.4(19) . . . . ? Pd6 N11 C71 C76 -5.4(16) . . . . ? C76 C71 C72 C73 -2.7(18) . . . . ? N11 C71 C72 C73 -165.9(17) . . . . ? C71 C72 C73 C74 1.8(18) . . . . ? C72 C73 C74 C75 -0.3(18) . . . . ? C73 C74 C75 C76 -0.4(18) . . . . ? C74 C75 C76 N12 177.9(17) . . . . ? C74 C75 C76 C71 -0.5(18) . . . . ? C77 N12 C76 C75 81(2) . . . . ? Pd6 N12 C76 C75 -156.3(12) . . . . ? C77 N12 C76 C71 -100.7(19) . . . . ? Pd6 N12 C76 C71 22.1(18) . . . . ? C72 C71 C76 C75 2.0(18) . . . . ? N11 C71 C76 C75 166.7(15) . . . . ? C72 C71 C76 N12 -176.5(16) . . . . ? N11 C71 C76 N12 -11.8(19) . . . . ? C76 N12 C77 C78 -60(3) . . . . ? Pd6 N12 C77 C78 178.2(16) . . . . ? N12 C77 C78 C79 -80(3) . . . . ? N12 C77 C78 C80 97(2) . . . . ? C80 C78 C79 C81 2(3) . . . . ? C77 C78 C79 C81 179.3(14) . . . . ? C79 C78 C80 C82 -2(3) . . . . ? C77 C78 C80 C82 -179.4(14) . . . . ? C78 C79 C81 C83 -1(2) . . . . ? C78 C80 C82 C83 1(2) . . . . ? C80 C82 C83 C81 1(2) . . . . ? C80 C82 C83 C84 177.9(14) . . . . ? C79 C81 C83 C82 -1(2) . . . . ? C79 C81 C83 C84 -178.2(13) . . . . ? C82 C83 C84 N7 92.1(18) . . . . ? C81 C83 C84 N7 -90.6(16) . . . . ? C43 N7 C84 C83 -73.9(17) . . . . ? Pd4 N7 C84 C83 50.8(16) . . . . ? C6G C1G C2G O1G 178.7(19) . . . . ? C7G C1G C2G O1G -2(3) . . . . ? C6G C1G C2G C3G 6(3) . . . . ? C7G C1G C2G C3G -175.0(19) . . . . ? C1G C2G C3G C4G -7(3) . . . . ? O1G C2G C3G C4G 179.3(17) . . . . ? C2G C3G C4G C5G 3(3) . . . . ? C3G C4G C5G C6G 2(3) . . . . ? C2G C1G C6G C5G 0(3) . . . . ? C7G C1G C6G C5G -180(2) . . . . ? C4G C5G C6G C1G -3(4) . . . . ? C2G C1G C7G O2G -4(3) . . . . ? C6G C1G C7G O2G 175(2) . . . . ? C2G C1G C7G C8G -177(2) . . . . ? C6G C1G C7G C8G 2(3) . . . . ?