#------------------------------------------------------------------------------ #$Date: 2025-01-31 01:06:57 +0200 (Fri, 31 Jan 2025) $ #$Revision: 297537 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573816.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_1573816 loop_ _publ_author_name 'Mitomo, Taiga' 'Wada, Yoshimasa' 'Suda, Tetsuro' 'Tamura, Atsushi' 'Yagi, Shunsuke' 'Kikkawa, Soichi' 'Yamazoe, Seiji' 'Sunada, Yusuke' _publ_section_title ; A Coordination Polymer with a Silylene-Supported Pd6 Core as an Efficient Heterogeneous Hydrogenation Catalyst ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC05663A _journal_year 2025 _chemical_formula_moiety 'C109 H108 Cl2 N8 Pd6 Si2' _chemical_formula_sum 'C109 H108 Cl2 N8 Pd6 Si2' _chemical_formula_weight 2295.58 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_update_record ; 2024-11-30 deposited with the CCDC. 2025-01-16 downloaded from the CCDC. ; _cell_angle_alpha 83.984(5) _cell_angle_beta 80.702(4) _cell_angle_gamma 73.139(5) _cell_formula_units_Z 2 _cell_length_a 16.1964(8) _cell_length_b 18.6192(11) _cell_length_c 18.8234(11) _cell_measurement_reflns_used 8370 _cell_measurement_temperature 123 _cell_measurement_theta_max 31.28 _cell_measurement_theta_min 1.99 _cell_volume 5351.0(5) _computing_cell_refinement 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_molecular_graphics 'CrystalStructure 4.3' _computing_publication_material 'CrystalStructure 4.3 (Rigaku, 2019)' _computing_structure_refinement 'SHELXL Version 2017/1 (Sheldrick, 2008)' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _diffrn_ambient_temperature 123 _diffrn_detector_area_resol_mean 10.000 _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.839 _diffrn_measurement_device_type 'Rigaku R-AXIS IV' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1439 _diffrn_reflns_av_unetI/netI 0.3739 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.839 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 51779 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.839 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.136 _diffrn_reflns_theta_min 1.537 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.108 _exptl_absorpt_correction_T_max 0.967 _exptl_absorpt_correction_T_min 0.469 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.425 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 2312.00 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.030 _refine_diff_density_max 1.25 _refine_diff_density_min -0.86 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.942 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 1163 _refine_ls_number_reflns 28959 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2740 _refine_ls_R_factor_gt 0.0869 _refine_ls_shift/su_max 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1433 _refine_ls_wR_factor_ref 0.2086 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10018 _reflns_number_total 28959 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d4sc05663a2.cif _cod_data_source_block Pd6Si2Cl2(CNMes)8 _cod_database_code 1573816 _shelx_res_file ; TITL xcalibur shelxl.res created by SHELXL-2017/1 at 19:03:55 on 02-Jul-2024 CELL 0.71073 16.19640 18.61920 18.82340 83.98400 80.70200 73.13900 ZERR 2 0.00080 0.00110 0.00110 0.00500 0.00400 0.00500 LATT 1 SFAC C H N SI CL PD UNIT 218 216 16 4 4 12 OMIT -1 2 0 OMIT 1 -3 1 OMIT 1 2 2 OMIT -1 1 1 L.S. 10 FMAP 2 PLAN 25 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP 23.0 ACTA WGHT 0.038800 FVAR 0.26670 PD1 6 0.183271 0.313645 0.715475 11.00000 0.01356 0.01966 = 0.02571 -0.00340 -0.00260 -0.00117 PD2 6 0.240759 0.170066 0.781399 11.00000 0.01439 0.01978 = 0.02300 -0.00414 -0.00367 -0.00089 PD3 6 0.344398 0.227664 0.663165 11.00000 0.01152 0.02732 = 0.02535 -0.00635 -0.00214 -0.00254 PD4 6 0.197508 0.180778 0.645306 11.00000 0.01449 0.02737 = 0.02366 -0.00731 -0.00330 -0.00303 PD5 6 0.231635 0.289031 0.858117 11.00000 0.01483 0.02460 = 0.02434 -0.00694 -0.00186 -0.00479 PD6 6 0.071792 0.271315 0.826310 11.00000 0.01465 0.02625 = 0.02404 -0.00681 -0.00085 -0.00465 CL1 5 0.334280 0.162441 0.554025 11.00000 0.01993 0.05944 = 0.03178 -0.02157 0.00223 -0.00780 CL2 5 0.088661 0.318484 0.943344 11.00000 0.02095 0.05463 = 0.03012 -0.02024 0.00469 -0.01348 SI1 4 0.072533 0.212469 0.725154 11.00000 0.01391 0.02186 = 0.02934 -0.00279 -0.00408 -0.00221 SI2 4 0.351297 0.272262 0.770544 11.00000 0.01109 0.02038 = 0.02652 -0.00459 -0.00190 -0.00096 N1 3 0.037373 0.452533 0.775228 11.00000 0.02442 0.02019 = 0.03352 -0.00420 -0.00426 0.00402 N2 3 0.251153 0.375227 0.563554 11.00000 0.03352 0.03758 = 0.03119 -0.00401 0.01164 -0.01094 N3 3 0.254652 0.130037 0.944589 11.00000 0.04213 0.02606 = 0.02456 -0.01537 -0.01283 -0.00043 N4 3 0.317510 0.016346 0.711362 11.00000 0.02650 0.02854 = 0.03345 -0.00060 -0.00214 -0.00615 N5 3 0.542329 0.152377 0.630059 11.00000 0.02342 0.03437 = 0.02214 -0.00412 -0.00292 -0.00480 N6 3 0.107819 0.188656 0.512943 11.00000 0.03032 0.03755 = 0.03295 -0.01177 -0.00831 -0.01622 N7 3 0.268808 0.414351 0.930674 11.00000 0.04604 0.04089 = 0.03257 -0.01660 -0.00833 -0.01899 N8 3 -0.078903 0.216124 0.914783 11.00000 0.02358 0.03333 = 0.01957 -0.00939 0.00364 -0.00694 C1 1 0.085150 0.396456 0.755809 11.00000 0.01928 0.04014 = 0.02379 -0.00133 -0.00722 -0.00422 C2 1 0.236371 0.348803 0.622084 11.00000 0.02207 0.04240 = 0.02709 -0.01471 0.00385 -0.00947 C3 1 0.252065 0.150671 0.883466 11.00000 0.00530 0.03299 = 0.03691 -0.01380 -0.00507 -0.00068 C4 1 0.282752 0.074256 0.733661 11.00000 0.01369 0.03558 = 0.02824 -0.00055 -0.00585 -0.00654 C5 1 0.470998 0.187097 0.645189 11.00000 0.01815 0.03394 = 0.02375 -0.01037 0.00253 -0.00199 C6 1 0.135905 0.183313 0.565099 11.00000 0.01263 0.03345 = 0.03431 -0.00459 0.00355 -0.00884 C7 1 0.264002 0.364610 0.902441 11.00000 0.02744 0.04827 = 0.04045 -0.00685 -0.00406 -0.00757 C8 1 -0.026585 0.237272 0.877368 11.00000 0.01259 0.03726 = 0.02288 -0.00366 -0.00325 -0.00224 C9 1 -0.022626 0.515074 0.804197 11.00000 0.03792 0.02361 = 0.03121 -0.01111 -0.00457 0.00235 C10 1 0.006540 0.570030 0.828954 11.00000 0.03895 0.04543 = 0.03006 -0.00347 0.00103 -0.01649 C11 1 -0.054709 0.631685 0.859794 11.00000 0.04280 0.01829 = 0.04103 -0.01282 -0.00209 0.00189 AFIX 43 H11 2 -0.035818 0.667602 0.878344 11.00000 -1.20000 AFIX 0 C12 1 -0.142648 0.640776 0.863497 11.00000 0.02224 0.03828 = 0.03277 -0.00793 -0.01071 0.01602 C13 1 -0.169075 0.584311 0.836962 11.00000 0.02482 0.05306 = 0.03849 -0.01236 -0.01407 0.01026 AFIX 43 H13 2 -0.228368 0.590030 0.838943 11.00000 -1.20000 AFIX 0 C14 1 -0.110086 0.519930 0.807723 11.00000 0.03632 0.03426 = 0.04100 -0.01744 -0.02091 0.00653 C15 1 0.101847 0.562631 0.824024 11.00000 0.03825 0.03315 = 0.06764 -0.02088 -0.00508 -0.00571 AFIX 137 H15A 2 0.110612 0.594704 0.857157 11.00000 -1.20000 H15B 2 0.123733 0.577055 0.775810 11.00000 -1.20000 H15C 2 0.132282 0.511391 0.835946 11.00000 -1.20000 AFIX 0 C16 1 -0.209081 0.707117 0.897600 11.00000 0.02670 0.05197 = 0.06130 -0.02709 -0.01598 0.00997 AFIX 137 H16A 2 -0.266572 0.703870 0.894935 11.00000 -1.20000 H16B 2 -0.201350 0.752784 0.872407 11.00000 -1.20000 H16C 2 -0.201673 0.706990 0.947198 11.00000 -1.20000 AFIX 0 C17 1 -0.138121 0.458629 0.782179 11.00000 0.03759 0.04272 = 0.04483 -0.02060 -0.00859 -0.00170 AFIX 137 H17A 2 -0.102959 0.410752 0.798811 11.00000 -1.20000 H17B 2 -0.131276 0.462010 0.730425 11.00000 -1.20000 H17C 2 -0.198163 0.463684 0.800866 11.00000 -1.20000 AFIX 0 C18 1 0.275348 0.398163 0.493196 11.00000 0.02212 0.03423 = 0.02516 0.00211 0.01122 -0.00643 C19 1 0.225399 0.397228 0.440668 11.00000 0.03783 0.04450 = 0.02451 -0.00416 0.01121 -0.01509 C20 1 0.254372 0.415736 0.371098 11.00000 0.03361 0.02396 = 0.06295 0.00107 -0.02179 -0.00505 AFIX 43 H20 2 0.221131 0.415123 0.335354 11.00000 -1.20000 AFIX 0 C21 1 0.331260 0.435382 0.351618 11.00000 0.03008 0.02433 = 0.03463 0.00250 -0.01098 0.00186 C22 1 0.378504 0.436450 0.404215 11.00000 0.02720 0.03621 = 0.03725 0.00864 -0.00096 -0.01063 AFIX 43 H22 2 0.429932 0.450388 0.392052 11.00000 -1.20000 AFIX 0 C23 1 0.352370 0.417222 0.476384 11.00000 0.02906 0.04396 = 0.02037 0.00008 -0.01123 -0.00567 C24 1 0.141629 0.376174 0.461261 11.00000 0.05066 0.06843 = 0.05636 -0.00569 -0.00585 -0.03582 AFIX 137 H24A 2 0.119548 0.370459 0.418456 11.00000 -1.20000 H24B 2 0.099824 0.414962 0.488328 11.00000 -1.20000 H24C 2 0.151921 0.329632 0.490174 11.00000 -1.20000 AFIX 0 C25 1 0.363338 0.455855 0.274265 11.00000 0.02814 0.05371 = 0.03546 0.00509 -0.00107 -0.01782 AFIX 137 H25A 2 0.425809 0.443089 0.267293 11.00000 -1.20000 H25B 2 0.340075 0.508866 0.263952 11.00000 -1.20000 H25C 2 0.344482 0.428599 0.242471 11.00000 -1.20000 AFIX 0 C26 1 0.407420 0.415256 0.535599 11.00000 0.02274 0.06580 = 0.04459 -0.00161 0.00205 -0.00487 AFIX 137 H26A 2 0.458036 0.431124 0.515224 11.00000 -1.20000 H26B 2 0.425162 0.364960 0.556813 11.00000 -1.20000 H26C 2 0.373665 0.448449 0.571983 11.00000 -1.20000 AFIX 0 C27 1 0.253601 0.108927 1.020051 11.00000 0.03143 0.01844 = 0.03504 -0.00259 -0.00120 -0.00199 C28 1 0.318345 0.116230 1.055448 11.00000 0.02764 0.02015 = 0.03283 0.00230 -0.00496 0.00449 C29 1 0.313922 0.096508 1.127410 11.00000 0.03413 0.03055 = 0.01840 -0.00801 0.00000 -0.00362 AFIX 43 H29 2 0.356146 0.102252 1.152738 11.00000 -1.20000 AFIX 0 C30 1 0.247858 0.068176 1.163272 11.00000 0.03740 0.02886 = 0.02284 -0.00557 -0.00519 0.00816 C31 1 0.181969 0.063160 1.125011 11.00000 0.03071 0.03612 = 0.04911 0.01517 -0.00568 -0.00575 AFIX 43 H31 2 0.136678 0.045080 1.149459 11.00000 -1.20000 AFIX 0 C32 1 0.182441 0.083776 1.053910 11.00000 0.02816 0.03069 = 0.03029 0.00661 -0.00110 0.00355 C33 1 0.389671 0.147185 1.014684 11.00000 0.02664 0.06084 = 0.03743 -0.00376 -0.01195 -0.01319 AFIX 137 H33A 2 0.421262 0.114815 0.977003 11.00000 -1.20000 H33B 2 0.428624 0.149924 1.047066 11.00000 -1.20000 H33C 2 0.364649 0.196572 0.993968 11.00000 -1.20000 AFIX 0 C34 1 0.247556 0.040937 1.241788 11.00000 0.04970 0.03654 = 0.03808 0.00086 0.00305 0.00964 AFIX 137 H34A 2 0.260090 0.077129 1.268064 11.00000 -1.20000 H34B 2 0.291070 -0.006360 1.245927 11.00000 -1.20000 H34C 2 0.191315 0.034736 1.261255 11.00000 -1.20000 AFIX 0 C35 1 0.112635 0.079951 1.012460 11.00000 0.02258 0.05572 = 0.04107 -0.00039 -0.00640 -0.01490 AFIX 137 H35A 2 0.064820 0.069960 1.045319 11.00000 -1.20000 H35B 2 0.135510 0.040414 0.979739 11.00000 -1.20000 H35C 2 0.092755 0.127022 0.985706 11.00000 -1.20000 AFIX 0 C36 1 0.359597 -0.049732 0.677605 11.00000 0.02861 0.01662 = 0.03445 -0.00547 0.00150 0.00189 C37 1 0.313205 -0.085371 0.642508 11.00000 0.04289 0.03499 = 0.03079 -0.00832 -0.00225 -0.00640 C38 1 0.358097 -0.149406 0.607287 11.00000 0.04496 0.03450 = 0.05028 -0.01365 0.00320 -0.02134 AFIX 43 H38 2 0.327417 -0.174132 0.585514 11.00000 -1.20000 AFIX 0 C39 1 0.446865 -0.177769 0.603413 11.00000 0.04854 0.02564 = 0.06158 -0.02292 0.01607 -0.01034 C40 1 0.490755 -0.142574 0.639078 11.00000 0.02503 0.04068 = 0.05507 -0.01790 -0.01097 0.00080 AFIX 43 H40 2 0.550801 -0.161814 0.637223 11.00000 -1.20000 AFIX 0 C41 1 0.448376 -0.079192 0.677816 11.00000 0.03707 0.02036 = 0.02289 -0.00998 0.00132 -0.00462 C42 1 0.217198 -0.051841 0.646985 11.00000 0.02860 0.05738 = 0.04163 -0.02300 -0.00511 0.00013 AFIX 137 H42A 2 0.190360 -0.058133 0.695695 11.00000 -1.20000 H42B 2 0.194474 -0.076555 0.615604 11.00000 -1.20000 H42C 2 0.204905 0.000768 0.632539 11.00000 -1.20000 AFIX 0 C43 1 0.496599 -0.246373 0.565099 11.00000 0.06752 0.04400 = 0.07069 -0.02674 0.00289 -0.01009 AFIX 137 H43A 2 0.487408 -0.238944 0.515422 11.00000 -1.20000 H43B 2 0.476984 -0.288484 0.587144 11.00000 -1.20000 H43C 2 0.557529 -0.256002 0.567984 11.00000 -1.20000 AFIX 0 C44 1 0.498935 -0.042053 0.716252 11.00000 0.04803 0.04865 = 0.06582 -0.02039 -0.00251 -0.00971 AFIX 137 H44A 2 0.497754 0.006633 0.693121 11.00000 -1.20000 H44B 2 0.558172 -0.072584 0.714303 11.00000 -1.20000 H44C 2 0.472904 -0.036685 0.765677 11.00000 -1.20000 AFIX 0 C45 1 0.630007 0.109788 0.607521 11.00000 0.01300 0.02577 = 0.02673 0.00410 -0.00465 -0.01102 C46 1 0.643439 0.053137 0.561890 11.00000 0.01424 0.03876 = 0.02875 -0.01458 -0.00636 -0.00319 C47 1 0.730457 0.015426 0.540208 11.00000 0.01686 0.03907 = 0.05535 -0.01033 0.00034 0.00339 AFIX 43 H47 2 0.743035 -0.023647 0.509676 11.00000 -1.20000 AFIX 0 C48 1 0.798792 0.033827 0.562307 11.00000 0.01214 0.02851 = 0.04553 -0.00852 -0.00342 -0.00044 C49 1 0.779576 0.090316 0.610465 11.00000 0.01833 0.03926 = 0.03670 -0.00400 -0.00340 -0.01633 AFIX 43 H49 2 0.825222 0.101960 0.626584 11.00000 -1.20000 AFIX 0 C50 1 0.695500 0.129383 0.634935 11.00000 0.01493 0.01888 = 0.01919 -0.00538 0.00109 -0.00633 C51 1 0.570559 0.031813 0.536478 11.00000 0.02609 0.05640 = 0.04215 -0.02727 -0.00733 -0.00733 AFIX 137 H51A 2 0.557770 0.059181 0.491589 11.00000 -1.20000 H51B 2 0.519604 0.043848 0.571876 11.00000 -1.20000 H51C 2 0.587906 -0.021164 0.529792 11.00000 -1.20000 AFIX 0 C52 1 0.892167 -0.006800 0.534563 11.00000 0.02050 0.04596 = 0.09165 -0.02949 -0.00281 0.00673 AFIX 137 H52A 2 0.916054 -0.044156 0.570528 11.00000 -1.20000 H52B 2 0.925948 0.028668 0.524204 11.00000 -1.20000 H52C 2 0.893656 -0.030650 0.491380 11.00000 -1.20000 AFIX 0 C53 1 0.674801 0.189730 0.686970 11.00000 0.02771 0.03772 = 0.04439 -0.01128 -0.00200 -0.01319 AFIX 137 H53A 2 0.650879 0.237654 0.662992 11.00000 -1.20000 H53B 2 0.727073 0.189986 0.704669 11.00000 -1.20000 H53C 2 0.633174 0.180254 0.726624 11.00000 -1.20000 AFIX 0 C54 1 0.075428 0.197894 0.446179 11.00000 0.01384 0.03089 = 0.04093 -0.00056 -0.01329 0.00087 C55 1 -0.012078 0.200481 0.446318 11.00000 0.02711 0.03347 = 0.03266 -0.00596 -0.00501 -0.01250 C56 1 -0.043334 0.207531 0.379631 11.00000 0.02351 0.03734 = 0.04145 -0.00934 -0.01994 -0.00793 AFIX 43 H56 2 -0.100513 0.207473 0.378524 11.00000 -1.20000 AFIX 0 C57 1 0.009532 0.214447 0.316636 11.00000 0.03905 0.03609 = 0.01934 -0.00283 -0.01461 -0.01007 C58 1 0.094859 0.212443 0.318461 11.00000 0.03710 0.04721 = 0.02364 -0.00450 -0.00374 -0.00507 AFIX 43 H58 2 0.129663 0.217483 0.274870 11.00000 -1.20000 AFIX 0 C59 1 0.132265 0.203282 0.381940 11.00000 0.03888 0.03571 = 0.02486 -0.01468 -0.00301 -0.00988 C60 1 -0.069717 0.192840 0.516455 11.00000 0.03483 0.02965 = 0.04489 0.00013 -0.01429 -0.01091 AFIX 137 H60A 2 -0.071131 0.231514 0.546960 11.00000 -1.20000 H60B 2 -0.047088 0.144447 0.540115 11.00000 -1.20000 H60C 2 -0.127624 0.197695 0.506938 11.00000 -1.20000 AFIX 0 C61 1 -0.024186 0.224333 0.246758 11.00000 0.07273 0.04397 = 0.05009 0.00090 -0.02373 -0.02098 AFIX 137 H61A 2 0.020686 0.198309 0.211019 11.00000 -1.20000 H61B 2 -0.041895 0.276886 0.232153 11.00000 -1.20000 H61C 2 -0.073247 0.204223 0.251723 11.00000 -1.20000 AFIX 0 C62 1 0.225340 0.198371 0.382937 11.00000 0.02540 0.09088 = 0.04098 -0.00690 -0.00337 -0.02903 AFIX 137 H62A 2 0.248475 0.219082 0.337859 11.00000 -1.20000 H62B 2 0.257653 0.146677 0.390037 11.00000 -1.20000 H62C 2 0.229995 0.226182 0.421558 11.00000 -1.20000 AFIX 0 C63 1 0.273156 0.478560 0.964704 11.00000 0.03078 0.04622 = 0.05112 -0.01352 -0.01247 -0.01411 C64 1 0.354272 0.489233 0.959566 11.00000 0.03871 0.06274 = 0.08894 -0.02853 -0.02366 0.00578 C65 1 0.359833 0.548881 0.999213 11.00000 0.04742 0.06041 = 0.18172 -0.06676 -0.05082 0.00636 AFIX 43 H65 2 0.413686 0.557699 0.998154 11.00000 -1.20000 AFIX 0 C66 1 0.288164 0.593298 1.038628 11.00000 0.05428 0.07194 = 0.09817 -0.05348 -0.02482 0.00273 C67 1 0.208476 0.580132 1.038119 11.00000 0.03987 0.02004 = 0.06664 -0.01643 -0.02075 0.02253 AFIX 43 H67 2 0.159609 0.610467 1.064525 11.00000 -1.20000 AFIX 0 C68 1 0.197283 0.523692 1.000073 11.00000 0.02078 0.02494 = 0.05507 -0.01811 -0.00138 0.01059 C69 1 0.435477 0.439552 0.915060 11.00000 0.03651 0.07559 = 0.14580 -0.06827 -0.01855 0.00594 AFIX 137 H69A 2 0.420632 0.431065 0.869901 11.00000 -1.20000 H69B 2 0.455539 0.392240 0.941385 11.00000 -1.20000 H69C 2 0.480708 0.464486 0.906247 11.00000 -1.20000 AFIX 0 C70 1 0.296187 0.654751 1.080521 11.00000 0.06594 0.06435 = 0.16683 -0.07597 -0.04635 0.00134 AFIX 137 H70A 2 0.248867 0.665517 1.119319 11.00000 -1.20000 H70B 2 0.294367 0.699172 1.049210 11.00000 -1.20000 H70C 2 0.350454 0.638839 1.099808 11.00000 -1.20000 AFIX 0 C71 1 0.111274 0.511495 1.002903 11.00000 0.03507 0.04643 = 0.04464 -0.01192 -0.01001 -0.00419 AFIX 137 H71A 2 0.117597 0.465114 0.981796 11.00000 -1.20000 H71B 2 0.075192 0.552288 0.976554 11.00000 -1.20000 H71C 2 0.084747 0.509102 1.052211 11.00000 -1.20000 AFIX 0 C72 1 -0.133815 0.185367 0.964671 11.00000 0.01557 0.02758 = 0.02074 0.00264 -0.00104 -0.00426 C73 1 -0.137719 0.194943 1.036848 11.00000 0.01871 0.03405 = 0.03197 -0.01013 0.00260 -0.00332 C74 1 -0.192798 0.161999 1.086346 11.00000 0.04493 0.03238 = 0.02722 -0.00190 -0.00065 0.00344 AFIX 43 H74 2 -0.196636 0.169113 1.135072 11.00000 -1.20000 AFIX 0 C75 1 -0.240521 0.120515 1.066972 11.00000 0.01917 0.02913 = 0.03188 0.00793 -0.00159 0.00085 C76 1 -0.235470 0.111509 0.993005 11.00000 0.02336 0.02800 = 0.04391 -0.00281 -0.00804 -0.00469 AFIX 43 H76 2 -0.269234 0.084620 0.978186 11.00000 -1.20000 AFIX 0 C77 1 -0.181744 0.141565 0.942149 11.00000 0.01340 0.02820 = 0.03744 -0.00121 0.00086 0.00049 C78 1 -0.086909 0.242099 1.061237 11.00000 0.04218 0.04361 = 0.02674 -0.00925 0.00233 -0.00395 AFIX 137 H78A 2 -0.114253 0.294344 1.050417 11.00000 -1.20000 H78B 2 -0.028400 0.228760 1.036503 11.00000 -1.20000 H78C 2 -0.085803 0.233143 1.112283 11.00000 -1.20000 AFIX 0 C79 1 -0.297101 0.082755 1.120337 11.00000 0.05885 0.05131 = 0.04908 0.01197 0.00662 -0.00654 AFIX 137 H79A 2 -0.354480 0.095657 1.106724 11.00000 -1.20000 H79B 2 -0.300476 0.099326 1.167597 11.00000 -1.20000 H79C 2 -0.272385 0.029228 1.120683 11.00000 -1.20000 AFIX 0 C80 1 -0.179790 0.134894 0.863488 11.00000 0.01580 0.04274 = 0.03022 -0.00735 0.00180 -0.01011 AFIX 137 H80A 2 -0.202448 0.183824 0.840839 11.00000 -1.20000 H80B 2 -0.214804 0.102985 0.857093 11.00000 -1.20000 H80C 2 -0.120861 0.113586 0.841962 11.00000 -1.20000 AFIX 0 C81 1 -0.021263 0.276631 0.681508 11.00000 0.02736 0.01802 = 0.01754 -0.00857 -0.00662 -0.00234 C82 1 -0.011780 0.332244 0.628183 11.00000 0.02195 0.02270 = 0.03362 -0.00048 -0.00565 -0.00636 AFIX 43 H82 2 0.043899 0.336131 0.610527 11.00000 -1.20000 AFIX 0 C83 1 -0.082188 0.382035 0.600416 11.00000 0.02632 0.02039 = 0.03710 -0.00198 -0.01671 -0.00055 AFIX 43 H83 2 -0.073722 0.418999 0.565047 11.00000 -1.20000 AFIX 0 C84 1 -0.165411 0.376465 0.625654 11.00000 0.02789 0.04279 = 0.03321 -0.00132 -0.02622 0.00586 AFIX 43 H84 2 -0.212983 0.409451 0.606804 11.00000 -1.20000 AFIX 0 C85 1 -0.177865 0.322596 0.678222 11.00000 0.01600 0.03968 = 0.03634 -0.01103 -0.00555 -0.00656 AFIX 43 H85 2 -0.233827 0.319213 0.695506 11.00000 -1.20000 AFIX 0 C86 1 -0.107458 0.273614 0.705309 11.00000 0.01663 0.04295 = 0.02731 -0.00735 -0.00252 -0.00420 AFIX 43 H86 2 -0.116865 0.236990 0.740731 11.00000 -1.20000 AFIX 0 C87 1 0.045911 0.119268 0.750348 11.00000 0.01703 0.02899 = 0.02587 -0.01052 0.01037 0.00174 C88 1 0.008439 0.087455 0.704769 11.00000 0.02235 0.03549 = 0.03084 -0.01127 -0.00607 -0.00860 AFIX 43 H88 2 -0.007061 0.113537 0.661823 11.00000 -1.20000 AFIX 0 C89 1 -0.006170 0.017501 0.722337 11.00000 0.02670 0.03492 = 0.07624 -0.01228 -0.00943 -0.01327 AFIX 43 H89 2 -0.034173 -0.001912 0.692771 11.00000 -1.20000 AFIX 0 C90 1 0.021470 -0.023412 0.784646 11.00000 0.02239 0.02748 = 0.06244 -0.00242 0.00535 -0.00788 AFIX 43 H90 2 0.014657 -0.071490 0.794875 11.00000 -1.20000 AFIX 0 C91 1 0.058230 0.005486 0.830865 11.00000 0.01511 0.03987 = 0.04915 0.00588 -0.00535 -0.00608 AFIX 43 H91 2 0.074566 -0.021615 0.873161 11.00000 -1.20000 AFIX 0 C92 1 0.071018 0.077142 0.813386 11.00000 0.02206 0.03054 = 0.03452 -0.01559 0.00210 -0.01146 AFIX 43 H92 2 0.096741 0.097048 0.844386 11.00000 -1.20000 AFIX 0 C93 1 0.381154 0.363493 0.745453 11.00000 0.03027 0.02579 = 0.01590 -0.00710 0.00535 0.00287 C94 1 0.467447 0.364794 0.720251 11.00000 0.02654 0.02703 = 0.03039 0.00895 0.00362 -0.00077 AFIX 43 H94 2 0.511102 0.319527 0.717227 11.00000 -1.20000 AFIX 0 C95 1 0.489611 0.431583 0.699704 11.00000 0.01027 0.03281 = 0.03387 0.00041 0.00961 -0.01066 AFIX 43 H95 2 0.546942 0.430044 0.681415 11.00000 -1.20000 AFIX 0 C96 1 0.427775 0.499563 0.706168 11.00000 0.02730 0.02347 = 0.06495 -0.00459 0.00004 -0.00594 AFIX 43 H96 2 0.443123 0.544310 0.695608 11.00000 -1.20000 AFIX 0 C97 1 0.341277 0.500093 0.728952 11.00000 0.04557 0.01090 = 0.04647 -0.00265 -0.01300 0.00276 AFIX 43 H97 2 0.297776 0.545485 0.731141 11.00000 -1.20000 AFIX 0 C98 1 0.319910 0.432656 0.748458 11.00000 0.00970 0.03386 = 0.04335 0.00523 -0.00239 -0.01375 AFIX 43 H98 2 0.261925 0.434411 0.764150 11.00000 -1.20000 AFIX 0 C99 1 0.444161 0.208411 0.814385 11.00000 0.01686 0.02595 = 0.01730 -0.00288 0.00442 -0.00708 C100 1 0.466844 0.130318 0.810650 11.00000 0.01801 0.02792 = 0.03497 -0.01063 -0.01132 -0.00363 AFIX 43 H100 2 0.434971 0.110114 0.785330 11.00000 -1.20000 AFIX 0 C101 1 0.534491 0.081860 0.842899 11.00000 0.01543 0.02871 = 0.03733 -0.01294 -0.00256 -0.00051 AFIX 43 H101 2 0.546519 0.030398 0.838706 11.00000 -1.20000 AFIX 0 C102 1 0.585461 0.108305 0.881785 11.00000 0.02300 0.03662 = 0.03214 0.00350 -0.01951 -0.00272 AFIX 43 H102 2 0.631182 0.075650 0.903227 11.00000 -1.20000 AFIX 0 C103 1 0.564083 0.186784 0.886827 11.00000 0.01841 0.02907 = 0.03357 -0.00285 -0.01151 -0.00822 AFIX 43 H103 2 0.596254 0.206635 0.912179 11.00000 -1.20000 AFIX 0 C104 1 0.494471 0.235660 0.853897 11.00000 0.01792 0.02408 = 0.03602 -0.01002 0.00416 -0.00840 AFIX 43 H104 2 0.481478 0.287154 0.858391 11.00000 -1.20000 AFIX 0 C105 1 -0.079438 0.423488 0.385270 10.50000 0.00483 C106 1 -0.210893 0.386350 0.447012 10.50000 0.00791 C107 1 -0.289862 0.367028 0.453200 10.50000 0.02116 C108 1 -0.328785 0.335845 0.517694 10.50000 0.02277 C109 1 -0.162748 0.414227 0.385054 10.50000 0.02933 C110 1 0.456299 0.266836 0.164958 10.50000 0.07670 C111 1 0.524992 0.300713 0.148595 10.50000 0.04813 C112 1 0.579801 0.286655 0.206734 10.50000 0.02340 C113 1 0.654741 0.318507 0.192640 10.50000 0.02325 C114 1 0.711610 0.293329 0.248188 10.50000 0.01920 HKLF 4 REM xcalibur REM R1 = 0.0869 for 10018 Fo > 4sig(Fo) and 0.2740 for all 28959 data REM 1163 parameters refined using 0 restraints END WGHT 0.0386 0.0000 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 1.249, deepest hole -0.857, 1-sigma level 0.191 Q1 1 0.4356 0.2465 0.1965 11.00000 0.05 1.25 Q2 1 -0.1675 0.4416 0.4187 11.00000 0.05 1.16 Q3 1 0.5052 0.2459 0.6817 11.00000 0.05 1.13 Q4 1 -0.3034 0.3721 0.4979 11.00000 0.05 1.10 Q5 1 0.5989 0.2947 0.1697 11.00000 0.05 1.08 Q6 1 -0.0472 0.4177 0.3640 11.00000 0.05 1.06 Q7 1 -0.3189 0.3877 0.4596 11.00000 0.05 1.02 Q8 1 -0.2863 0.3502 0.4285 11.00000 0.05 1.02 Q9 1 0.3382 0.3360 0.7378 11.00000 0.05 1.01 Q10 1 -0.2610 0.3758 0.4344 11.00000 0.05 1.01 Q11 1 -0.0783 0.4535 0.3970 11.00000 0.05 0.97 Q12 1 0.7023 0.3051 0.2935 11.00000 0.05 0.97 Q13 1 0.2175 0.0580 0.5665 11.00000 0.05 0.97 Q14 1 0.5823 0.2505 0.2220 11.00000 0.05 0.97 Q15 1 0.6949 0.3016 0.2096 11.00000 0.05 0.97 Q16 1 0.3934 0.2036 0.7921 11.00000 0.05 0.95 Q17 1 -0.1794 0.4039 0.3688 11.00000 0.05 0.94 Q18 1 -0.0781 0.3910 0.3849 11.00000 0.05 0.94 Q19 1 0.3772 0.3369 0.8644 11.00000 0.05 0.93 Q20 1 -0.3433 0.3098 0.5123 11.00000 0.05 0.90 Q21 1 0.3173 0.2892 0.6714 11.00000 0.05 0.88 Q22 1 0.2157 0.2330 0.7758 11.00000 0.05 0.88 Q23 1 0.4604 0.2902 0.1058 11.00000 0.05 0.88 Q24 1 0.5960 0.2639 0.2333 11.00000 0.05 0.88 Q25 1 0.6470 0.3541 0.1693 11.00000 0.05 0.87 ; _shelx_res_checksum 89184 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,-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 0.18327(5) 0.31364(5) 0.71547(4) 0.0202(2) Uani 1 1 d . . . . . Pd2 Pd 0.24076(5) 0.17007(5) 0.78140(4) 0.0195(2) Uani 1 1 d . . . . . Pd3 Pd 0.34440(5) 0.22766(5) 0.66317(4) 0.0217(2) Uani 1 1 d . . . . . Pd4 Pd 0.19751(5) 0.18078(5) 0.64531(4) 0.0219(2) Uani 1 1 d . . . . . Pd5 Pd 0.23164(5) 0.28903(5) 0.85812(4) 0.0211(2) Uani 1 1 d . . . . . Pd6 Pd 0.07179(5) 0.27131(5) 0.82631(4) 0.0217(2) Uani 1 1 d . . . . . Cl1 Cl 0.33428(18) 0.16244(19) 0.55402(15) 0.0370(8) Uani 1 1 d . . . . . Cl2 Cl 0.08866(18) 0.31848(18) 0.94334(15) 0.0342(8) Uani 1 1 d . . . . . Si1 Si 0.07253(19) 0.21247(18) 0.72515(16) 0.0221(7) Uani 1 1 d . . . . . Si2 Si 0.35130(18) 0.27226(17) 0.77054(16) 0.0199(7) Uani 1 1 d . . . . . N1 N 0.0374(6) 0.4525(5) 0.7752(5) 0.028(2) Uani 1 1 d . . . . . N2 N 0.2512(6) 0.3752(6) 0.5636(5) 0.036(3) Uani 1 1 d . . . . . N3 N 0.2547(6) 0.1300(5) 0.9446(5) 0.031(2) Uani 1 1 d . . . . . N4 N 0.3175(6) 0.0163(6) 0.7114(5) 0.030(2) Uani 1 1 d . . . . . N5 N 0.5423(6) 0.1524(5) 0.6301(4) 0.027(2) Uani 1 1 d . . . . . N6 N 0.1078(6) 0.1887(6) 0.5129(5) 0.031(3) Uani 1 1 d . . . . . N7 N 0.2688(7) 0.4144(6) 0.9307(5) 0.037(3) Uani 1 1 d . . . . . N8 N -0.0789(6) 0.2161(5) 0.9148(4) 0.026(2) Uani 1 1 d . . . . . C1 C 0.0852(7) 0.3965(7) 0.7558(6) 0.028(3) Uani 1 1 d . . . . . C2 C 0.2364(7) 0.3488(7) 0.6221(6) 0.030(3) Uani 1 1 d . . . . . C3 C 0.2521(6) 0.1507(6) 0.8835(6) 0.025(3) Uani 1 1 d . . . . . C4 C 0.2828(7) 0.0743(7) 0.7337(6) 0.026(3) Uani 1 1 d . . . . . C5 C 0.4710(7) 0.1871(6) 0.6452(6) 0.026(3) Uani 1 1 d . . . . . C6 C 0.1359(7) 0.1833(6) 0.5651(6) 0.027(3) Uani 1 1 d . . . . . C7 C 0.2640(8) 0.3646(8) 0.9024(7) 0.039(3) Uani 1 1 d . . . . . C8 C -0.0266(7) 0.2373(6) 0.8774(6) 0.025(3) Uani 1 1 d . . . . . C9 C -0.0226(8) 0.5151(7) 0.8042(6) 0.033(3) Uani 1 1 d . . . . . C10 C 0.0065(8) 0.5700(8) 0.8290(6) 0.038(3) Uani 1 1 d . . . . . C11 C -0.0547(8) 0.6317(6) 0.8598(6) 0.036(3) Uani 1 1 d . . . . . H11 H -0.035818 0.667602 0.878344 0.043 Uiso 1 1 calc R U . . . C12 C -0.1426(8) 0.6408(7) 0.8635(6) 0.035(3) Uani 1 1 d . . . . . C13 C -0.1691(8) 0.5843(8) 0.8370(6) 0.041(4) Uani 1 1 d . . . . . H13 H -0.228368 0.590030 0.838943 0.050 Uiso 1 1 calc R U . . . C14 C -0.1101(8) 0.5199(7) 0.8077(6) 0.038(3) Uani 1 1 d . . . . . C15 C 0.1018(8) 0.5626(7) 0.8240(7) 0.046(4) Uani 1 1 d . . . . . H15A H 0.110612 0.594704 0.857157 0.055 Uiso 1 1 calc R U . . . H15B H 0.123733 0.577055 0.775810 0.055 Uiso 1 1 calc R U . . . H15C H 0.132282 0.511391 0.835946 0.055 Uiso 1 1 calc R U . . . C16 C -0.2091(7) 0.7071(7) 0.8976(7) 0.048(4) Uani 1 1 d . . . . . H16A H -0.266572 0.703870 0.894935 0.058 Uiso 1 1 calc R U . . . H16B H -0.201350 0.752784 0.872407 0.058 Uiso 1 1 calc R U . . . H16C H -0.201673 0.706990 0.947198 0.058 Uiso 1 1 calc R U . . . C17 C -0.1381(8) 0.4586(7) 0.7822(6) 0.042(3) Uani 1 1 d . . . . . H17A H -0.102959 0.410752 0.798811 0.050 Uiso 1 1 calc R U . . . H17B H -0.131276 0.462010 0.730425 0.050 Uiso 1 1 calc R U . . . H17C H -0.198163 0.463684 0.800866 0.050 Uiso 1 1 calc R U . . . C18 C 0.2753(7) 0.3982(7) 0.4932(6) 0.029(3) Uani 1 1 d . . . . . C19 C 0.2254(8) 0.3972(7) 0.4407(7) 0.036(3) Uani 1 1 d . . . . . C20 C 0.2544(8) 0.4157(7) 0.3711(7) 0.039(3) Uani 1 1 d . . . . . H20 H 0.221131 0.415123 0.335354 0.047 Uiso 1 1 calc R U . . . C21 C 0.3313(8) 0.4354(6) 0.3516(6) 0.031(3) Uani 1 1 d . . . . . C22 C 0.3785(8) 0.4364(7) 0.4042(6) 0.034(3) Uani 1 1 d . . . . . H22 H 0.429932 0.450388 0.392052 0.041 Uiso 1 1 calc R U . . . C23 C 0.3524(8) 0.4172(7) 0.4764(6) 0.031(3) Uani 1 1 d . . . . . C24 C 0.1416(8) 0.3762(8) 0.4613(7) 0.054(4) Uani 1 1 d . . . . . H24A H 0.119548 0.370459 0.418456 0.065 Uiso 1 1 calc R U . . . H24B H 0.099824 0.414962 0.488328 0.065 Uiso 1 1 calc R U . . . H24C H 0.151921 0.329632 0.490174 0.065 Uiso 1 1 calc R U . . . C25 C 0.3633(7) 0.4559(7) 0.2743(6) 0.039(3) Uani 1 1 d . . . . . H25A H 0.425809 0.443089 0.267293 0.046 Uiso 1 1 calc R U . . . H25B H 0.340075 0.508866 0.263952 0.046 Uiso 1 1 calc R U . . . H25C H 0.344482 0.428599 0.242471 0.046 Uiso 1 1 calc R U . . . C26 C 0.4074(7) 0.4153(8) 0.5356(6) 0.047(4) Uani 1 1 d . . . . . H26A H 0.458036 0.431124 0.515224 0.056 Uiso 1 1 calc R U . . . H26B H 0.425162 0.364960 0.556813 0.056 Uiso 1 1 calc R U . . . H26C H 0.373665 0.448449 0.571983 0.056 Uiso 1 1 calc R U . . . C27 C 0.2536(8) 0.1089(6) 1.0201(6) 0.030(3) Uani 1 1 d . . . . . C28 C 0.3183(7) 0.1162(6) 1.0554(6) 0.029(3) Uani 1 1 d . . . . . C29 C 0.3139(7) 0.0965(6) 1.1274(6) 0.029(3) Uani 1 1 d . . . . . H29 H 0.356146 0.102252 1.152738 0.035 Uiso 1 1 calc R U . . . C30 C 0.2479(8) 0.0682(7) 1.1633(6) 0.033(3) Uani 1 1 d . . . . . C31 C 0.1820(8) 0.0632(7) 1.1250(7) 0.041(3) Uani 1 1 d . . . . . H31 H 0.136678 0.045080 1.149459 0.049 Uiso 1 1 calc R U . . . C32 C 0.1824(8) 0.0838(7) 1.0539(6) 0.033(3) Uani 1 1 d . . . . . C33 C 0.3897(7) 0.1472(7) 1.0147(6) 0.040(3) Uani 1 1 d . . . . . H33A H 0.421262 0.114815 0.977003 0.049 Uiso 1 1 calc R U . . . H33B H 0.428624 0.149924 1.047066 0.049 Uiso 1 1 calc R U . . . H33C H 0.364649 0.196572 0.993968 0.049 Uiso 1 1 calc R U . . . C34 C 0.2476(8) 0.0409(7) 1.2418(6) 0.047(4) Uani 1 1 d . . . . . H34A H 0.260090 0.077129 1.268064 0.057 Uiso 1 1 calc R U . . . H34B H 0.291070 -0.006360 1.245927 0.057 Uiso 1 1 calc R U . . . H34C H 0.191315 0.034736 1.261255 0.057 Uiso 1 1 calc R U . . . C35 C 0.1126(7) 0.0800(7) 1.0125(6) 0.039(3) Uani 1 1 d . . . . . H35A H 0.064820 0.069960 1.045319 0.047 Uiso 1 1 calc R U . . . H35B H 0.135510 0.040414 0.979739 0.047 Uiso 1 1 calc R U . . . H35C H 0.092755 0.127022 0.985706 0.047 Uiso 1 1 calc R U . . . C36 C 0.3596(8) -0.0497(6) 0.6776(6) 0.029(3) Uani 1 1 d . . . . . C37 C 0.3132(8) -0.0854(7) 0.6425(6) 0.037(3) Uani 1 1 d . . . . . C38 C 0.3581(9) -0.1494(7) 0.6073(6) 0.041(4) Uani 1 1 d . . . . . H38 H 0.327417 -0.174132 0.585514 0.050 Uiso 1 1 calc R U . . . C39 C 0.4469(9) -0.1778(7) 0.6034(7) 0.046(4) Uani 1 1 d . . . . . C40 C 0.4908(8) -0.1426(7) 0.6391(6) 0.041(3) Uani 1 1 d . . . . . H40 H 0.550801 -0.161814 0.637223 0.049 Uiso 1 1 calc R U . . . C41 C 0.4484(8) -0.0792(6) 0.6778(6) 0.027(3) Uani 1 1 d . . . . . C42 C 0.2172(7) -0.0518(7) 0.6470(6) 0.044(4) Uani 1 1 d . . . . . H42A H 0.190360 -0.058133 0.695695 0.052 Uiso 1 1 calc R U . . . H42B H 0.194474 -0.076555 0.615604 0.052 Uiso 1 1 calc R U . . . H42C H 0.204905 0.000768 0.632539 0.052 Uiso 1 1 calc R U . . . C43 C 0.4966(9) -0.2464(7) 0.5651(7) 0.062(4) Uani 1 1 d . . . . . H43A H 0.487408 -0.238944 0.515422 0.074 Uiso 1 1 calc R U . . . H43B H 0.476984 -0.288484 0.587144 0.074 Uiso 1 1 calc R U . . . H43C H 0.557529 -0.256002 0.567984 0.074 Uiso 1 1 calc R U . . . C44 C 0.4989(8) -0.0421(8) 0.7163(7) 0.054(4) Uani 1 1 d . . . . . H44A H 0.497754 0.006633 0.693121 0.065 Uiso 1 1 calc R U . . . H44B H 0.558172 -0.072584 0.714303 0.065 Uiso 1 1 calc R U . . . H44C H 0.472904 -0.036685 0.765677 0.065 Uiso 1 1 calc R U . . . C45 C 0.6300(7) 0.1098(6) 0.6075(6) 0.021(3) Uani 1 1 d . . . . . C46 C 0.6434(7) 0.0531(7) 0.5619(6) 0.027(3) Uani 1 1 d . . . . . C47 C 0.7305(7) 0.0154(7) 0.5402(6) 0.040(3) Uani 1 1 d . . . . . H47 H 0.743035 -0.023647 0.509676 0.047 Uiso 1 1 calc R U . . . C48 C 0.7988(7) 0.0338(7) 0.5623(6) 0.029(3) Uani 1 1 d . . . . . C49 C 0.7796(7) 0.0903(7) 0.6105(6) 0.030(3) Uani 1 1 d . . . . . H49 H 0.825222 0.101960 0.626584 0.035 Uiso 1 1 calc R U . . . C50 C 0.6955(6) 0.1294(6) 0.6349(5) 0.017(2) Uani 1 1 d . . . . . C51 C 0.5706(7) 0.0318(7) 0.5365(6) 0.040(3) Uani 1 1 d . . . . . H51A H 0.557770 0.059181 0.491589 0.048 Uiso 1 1 calc R U . . . H51B H 0.519604 0.043848 0.571876 0.048 Uiso 1 1 calc R U . . . H51C H 0.587906 -0.021164 0.529792 0.048 Uiso 1 1 calc R U . . . C52 C 0.8922(7) -0.0068(7) 0.5346(7) 0.055(4) Uani 1 1 d . . . . . H52A H 0.916054 -0.044156 0.570528 0.066 Uiso 1 1 calc R U . . . H52B H 0.925948 0.028668 0.524204 0.066 Uiso 1 1 calc R U . . . H52C H 0.893656 -0.030650 0.491380 0.066 Uiso 1 1 calc R U . . . C53 C 0.6748(7) 0.1897(7) 0.6870(6) 0.035(3) Uani 1 1 d . . . . . H53A H 0.650879 0.237654 0.662992 0.043 Uiso 1 1 calc R U . . . H53B H 0.727073 0.189986 0.704669 0.043 Uiso 1 1 calc R U . . . H53C H 0.633174 0.180254 0.726624 0.043 Uiso 1 1 calc R U . . . C54 C 0.0754(7) 0.1979(6) 0.4462(6) 0.029(3) Uani 1 1 d . . . . . C55 C -0.0121(7) 0.2005(7) 0.4463(6) 0.030(3) Uani 1 1 d . . . . . C56 C -0.0433(7) 0.2075(6) 0.3796(6) 0.032(3) Uani 1 1 d . . . . . H56 H -0.100513 0.207473 0.378524 0.038 Uiso 1 1 calc R U . . . C57 C 0.0095(8) 0.2144(7) 0.3166(6) 0.030(3) Uani 1 1 d . . . . . C58 C 0.0949(8) 0.2124(7) 0.3185(6) 0.037(3) Uani 1 1 d . . . . . H58 H 0.129663 0.217483 0.274870 0.045 Uiso 1 1 calc R U . . . C59 C 0.1323(8) 0.2033(7) 0.3819(6) 0.032(3) Uani 1 1 d . . . . . C60 C -0.0697(7) 0.1928(6) 0.5165(6) 0.035(3) Uani 1 1 d . . . . . H60A H -0.071131 0.231514 0.546960 0.042 Uiso 1 1 calc R U . . . H60B H -0.047088 0.144447 0.540115 0.042 Uiso 1 1 calc R U . . . H60C H -0.127624 0.197695 0.506938 0.042 Uiso 1 1 calc R U . . . C61 C -0.0242(9) 0.2243(7) 0.2468(6) 0.053(4) Uani 1 1 d . . . . . H61A H 0.020686 0.198309 0.211019 0.064 Uiso 1 1 calc R U . . . H61B H -0.041895 0.276886 0.232153 0.064 Uiso 1 1 calc R U . . . H61C H -0.073247 0.204223 0.251723 0.064 Uiso 1 1 calc R U . . . C62 C 0.2253(7) 0.1984(8) 0.3829(6) 0.050(4) Uani 1 1 d . . . . . H62A H 0.248475 0.219082 0.337859 0.060 Uiso 1 1 calc R U . . . H62B H 0.257653 0.146677 0.390037 0.060 Uiso 1 1 calc R U . . . H62C H 0.229995 0.226182 0.421558 0.060 Uiso 1 1 calc R U . . . C63 C 0.2732(8) 0.4786(8) 0.9647(7) 0.040(3) Uani 1 1 d . . . . . C64 C 0.3543(9) 0.4892(9) 0.9596(8) 0.064(5) Uani 1 1 d . . . . . C65 C 0.3598(10) 0.5489(9) 0.9992(10) 0.093(7) Uani 1 1 d . . . . . H65 H 0.413686 0.557699 0.998154 0.111 Uiso 1 1 calc R U . . . C66 C 0.2882(11) 0.5933(10) 1.0386(9) 0.074(5) Uani 1 1 d . . . . . C67 C 0.2085(8) 0.5801(7) 1.0381(7) 0.046(4) Uani 1 1 d . . . . . H67 H 0.159609 0.610467 1.064525 0.055 Uiso 1 1 calc R U . . . C68 C 0.1973(7) 0.5237(7) 1.0001(7) 0.036(3) Uani 1 1 d . . . . . C69 C 0.4355(9) 0.4396(9) 0.9151(9) 0.085(6) Uani 1 1 d . . . . . H69A H 0.420632 0.431065 0.869901 0.102 Uiso 1 1 calc R U . . . H69B H 0.455539 0.392240 0.941385 0.102 Uiso 1 1 calc R U . . . H69C H 0.480708 0.464486 0.906247 0.102 Uiso 1 1 calc R U . . . C70 C 0.2962(10) 0.6548(8) 1.0805(9) 0.095(6) Uani 1 1 d . . . . . H70A H 0.248867 0.665517 1.119319 0.114 Uiso 1 1 calc R U . . . H70B H 0.294367 0.699172 1.049210 0.114 Uiso 1 1 calc R U . . . H70C H 0.350454 0.638839 1.099808 0.114 Uiso 1 1 calc R U . . . C71 C 0.1113(7) 0.5115(7) 1.0029(6) 0.042(3) Uani 1 1 d . . . . . H71A H 0.117597 0.465114 0.981796 0.051 Uiso 1 1 calc R U . . . H71B H 0.075192 0.552288 0.976554 0.051 Uiso 1 1 calc R U . . . H71C H 0.084747 0.509102 1.052211 0.051 Uiso 1 1 calc R U . . . C72 C -0.1338(7) 0.1854(6) 0.9647(6) 0.022(3) Uani 1 1 d . . . . . C73 C -0.1377(7) 0.1949(7) 1.0368(6) 0.029(3) Uani 1 1 d . . . . . C74 C -0.1928(8) 0.1620(7) 1.0863(6) 0.038(3) Uani 1 1 d . . . . . H74 H -0.196636 0.169113 1.135072 0.046 Uiso 1 1 calc R U . . . C75 C -0.2405(7) 0.1205(7) 1.0670(6) 0.029(3) Uani 1 1 d . . . . . C76 C -0.2355(7) 0.1115(6) 0.9930(6) 0.032(3) Uani 1 1 d . . . . . H76 H -0.269234 0.084620 0.978186 0.038 Uiso 1 1 calc R U . . . C77 C -0.1817(7) 0.1416(6) 0.9421(6) 0.028(3) Uani 1 1 d . . . . . C78 C -0.0869(8) 0.2421(7) 1.0612(6) 0.040(3) Uani 1 1 d . . . . . H78A H -0.114253 0.294344 1.050417 0.047 Uiso 1 1 calc R U . . . H78B H -0.028400 0.228760 1.036503 0.047 Uiso 1 1 calc R U . . . H78C H -0.085803 0.233143 1.112283 0.047 Uiso 1 1 calc R U . . . C79 C -0.2971(9) 0.0828(8) 1.1203(6) 0.058(4) Uani 1 1 d . . . . . H79A H -0.354480 0.095657 1.106724 0.069 Uiso 1 1 calc R U . . . H79B H -0.300476 0.099326 1.167597 0.069 Uiso 1 1 calc R U . . . H79C H -0.272385 0.029228 1.120683 0.069 Uiso 1 1 calc R U . . . C80 C -0.1798(7) 0.1349(6) 0.8635(5) 0.029(3) Uani 1 1 d . . . . . H80A H -0.202448 0.183824 0.840839 0.035 Uiso 1 1 calc R U . . . H80B H -0.214804 0.102985 0.857093 0.035 Uiso 1 1 calc R U . . . H80C H -0.120861 0.113586 0.841962 0.035 Uiso 1 1 calc R U . . . C81 C -0.0213(7) 0.2766(6) 0.6815(5) 0.021(2) Uani 1 1 d . . . . . C82 C -0.0118(7) 0.3322(6) 0.6282(6) 0.026(3) Uani 1 1 d . . . . . H82 H 0.043899 0.336131 0.610527 0.031 Uiso 1 1 calc R U . . . C83 C -0.0822(7) 0.3820(6) 0.6004(6) 0.028(3) Uani 1 1 d . . . . . H83 H -0.073722 0.418999 0.565047 0.033 Uiso 1 1 calc R U . . . C84 C -0.1654(7) 0.3765(7) 0.6257(6) 0.036(3) Uani 1 1 d . . . . . H84 H -0.212983 0.409451 0.606804 0.043 Uiso 1 1 calc R U . . . C85 C -0.1779(7) 0.3226(7) 0.6782(6) 0.030(3) Uani 1 1 d . . . . . H85 H -0.233827 0.319213 0.695506 0.036 Uiso 1 1 calc R U . . . C86 C -0.1075(7) 0.2736(7) 0.7053(6) 0.030(3) Uani 1 1 d . . . . . H86 H -0.116865 0.236990 0.740731 0.035 Uiso 1 1 calc R U . . . C87 C 0.0459(7) 0.1193(6) 0.7503(6) 0.027(3) Uani 1 1 d . . . . . C88 C 0.0084(7) 0.0875(7) 0.7048(6) 0.028(3) Uani 1 1 d . . . . . H88 H -0.007061 0.113537 0.661823 0.034 Uiso 1 1 calc R U . . . C89 C -0.0062(8) 0.0175(7) 0.7223(7) 0.044(4) Uani 1 1 d . . . . . H89 H -0.034173 -0.001912 0.692771 0.053 Uiso 1 1 calc R U . . . C90 C 0.0215(7) -0.0234(7) 0.7846(7) 0.039(3) Uani 1 1 d . . . . . H90 H 0.014657 -0.071490 0.794875 0.046 Uiso 1 1 calc R U . . . C91 C 0.0582(7) 0.0055(7) 0.8309(7) 0.036(3) Uani 1 1 d . . . . . H91 H 0.074566 -0.021615 0.873161 0.043 Uiso 1 1 calc R U . . . C92 C 0.0710(7) 0.0771(6) 0.8134(6) 0.028(3) Uani 1 1 d . . . . . H92 H 0.096741 0.097048 0.844386 0.033 Uiso 1 1 calc R U . . . C93 C 0.3812(7) 0.3635(6) 0.7455(5) 0.027(3) Uani 1 1 d . . . . . C94 C 0.4674(7) 0.3648(6) 0.7203(6) 0.031(3) Uani 1 1 d . . . . . H94 H 0.511102 0.319527 0.717227 0.037 Uiso 1 1 calc R U . . . C95 C 0.4896(7) 0.4316(6) 0.6997(6) 0.026(3) Uani 1 1 d . . . . . H95 H 0.546942 0.430044 0.681415 0.032 Uiso 1 1 calc R U . . . C96 C 0.4278(8) 0.4996(7) 0.7062(6) 0.039(3) Uani 1 1 d . . . . . H96 H 0.443123 0.544310 0.695608 0.047 Uiso 1 1 calc R U . . . C97 C 0.3413(8) 0.5001(6) 0.7290(6) 0.036(3) Uani 1 1 d . . . . . H97 H 0.297776 0.545485 0.731141 0.043 Uiso 1 1 calc R U . . . C98 C 0.3199(7) 0.4327(7) 0.7485(6) 0.028(3) Uani 1 1 d . . . . . H98 H 0.261925 0.434411 0.764150 0.034 Uiso 1 1 calc R U . . . C99 C 0.4442(6) 0.2084(6) 0.8144(5) 0.020(3) Uani 1 1 d . . . . . C100 C 0.4668(7) 0.1303(6) 0.8106(6) 0.026(3) Uani 1 1 d . . . . . H100 H 0.434971 0.110114 0.785330 0.031 Uiso 1 1 calc R U . . . C101 C 0.5345(7) 0.0819(7) 0.8429(6) 0.028(3) Uani 1 1 d . . . . . H101 H 0.546519 0.030398 0.838706 0.033 Uiso 1 1 calc R U . . . C102 C 0.5855(7) 0.1083(7) 0.8818(6) 0.030(3) Uani 1 1 d . . . . . H102 H 0.631182 0.075650 0.903227 0.036 Uiso 1 1 calc R U . . . C103 C 0.5641(7) 0.1868(6) 0.8868(6) 0.026(3) Uani 1 1 d . . . . . H103 H 0.596254 0.206635 0.912179 0.031 Uiso 1 1 calc R U . . . C104 C 0.4945(7) 0.2357(6) 0.8539(6) 0.026(3) Uani 1 1 d . . . . . H104 H 0.481478 0.287154 0.858391 0.031 Uiso 1 1 calc R U . . . C105 C -0.0794(11) 0.4235(9) 0.3853(9) 0.005(4) Uiso 0.5 1 d . . P . . C106 C -0.2109(11) 0.3864(10) 0.4470(9) 0.008(4) Uiso 0.5 1 d . . P . . C107 C -0.2899(13) 0.3670(12) 0.4532(10) 0.021(5) Uiso 0.5 1 d . . P . . C108 C -0.3288(13) 0.3358(12) 0.5177(11) 0.023(5) Uiso 0.5 1 d . . P . . C109 C -0.1627(14) 0.4142(13) 0.3851(11) 0.029(6) Uiso 0.5 1 d . . P . . C110 C 0.456(2) 0.2668(19) 0.1650(16) 0.077(10) Uiso 0.5 1 d . . P . . C111 C 0.5250(17) 0.3007(15) 0.1486(13) 0.048(7) Uiso 0.5 1 d . . P . . C112 C 0.5798(13) 0.2867(12) 0.2067(11) 0.023(5) Uiso 0.5 1 d . . P . . C113 C 0.6547(13) 0.3185(12) 0.1926(11) 0.023(5) Uiso 0.5 1 d . . P . . C114 C 0.7116(13) 0.2933(11) 0.2482(10) 0.019(5) Uiso 0.5 1 d . . P . . 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 0.0136(4) 0.0197(5) 0.0257(5) -0.0034(4) -0.0026(4) -0.0012(4) Pd2 0.0144(4) 0.0198(5) 0.0230(5) -0.0041(4) -0.0037(4) -0.0009(4) Pd3 0.0115(4) 0.0273(5) 0.0254(5) -0.0064(4) -0.0021(4) -0.0025(4) Pd4 0.0145(4) 0.0274(5) 0.0237(5) -0.0073(4) -0.0033(4) -0.0030(4) Pd5 0.0148(4) 0.0246(5) 0.0243(5) -0.0069(4) -0.0019(4) -0.0048(4) Pd6 0.0146(4) 0.0263(5) 0.0240(5) -0.0068(4) -0.0009(4) -0.0047(4) Cl1 0.0199(16) 0.059(2) 0.0318(18) -0.0216(16) 0.0022(13) -0.0078(15) Cl2 0.0209(16) 0.055(2) 0.0301(17) -0.0202(15) 0.0047(13) -0.0135(15) Si1 0.0139(16) 0.0219(18) 0.0293(19) -0.0028(14) -0.0041(13) -0.0022(13) Si2 0.0111(15) 0.0204(17) 0.0265(18) -0.0046(14) -0.0019(13) -0.0010(12) N1 0.024(5) 0.020(6) 0.034(6) -0.004(5) -0.004(4) 0.004(4) N2 0.034(6) 0.038(7) 0.031(7) -0.004(5) 0.012(5) -0.011(5) N3 0.042(7) 0.026(6) 0.025(6) -0.015(5) -0.013(5) 0.000(5) N4 0.026(6) 0.029(6) 0.033(6) -0.001(5) -0.002(5) -0.006(5) N5 0.023(5) 0.034(6) 0.022(5) -0.004(5) -0.003(4) -0.005(5) N6 0.030(6) 0.038(7) 0.033(7) -0.012(5) -0.008(5) -0.016(5) N7 0.046(7) 0.041(7) 0.033(6) -0.017(5) -0.008(5) -0.019(6) N8 0.024(5) 0.033(6) 0.020(5) -0.009(4) 0.004(4) -0.007(5) C1 0.019(6) 0.040(8) 0.024(7) -0.001(6) -0.007(5) -0.004(5) C2 0.022(7) 0.042(8) 0.027(7) -0.015(6) 0.004(5) -0.009(6) C3 0.005(5) 0.033(7) 0.037(8) -0.014(6) -0.005(5) -0.001(5) C4 0.014(6) 0.036(8) 0.028(7) -0.001(6) -0.006(5) -0.007(5) C5 0.018(6) 0.034(7) 0.024(7) -0.010(5) 0.003(5) -0.002(5) C6 0.013(6) 0.033(7) 0.034(8) -0.005(6) 0.004(5) -0.009(5) C7 0.027(7) 0.048(9) 0.040(8) -0.007(7) -0.004(6) -0.008(6) C8 0.013(6) 0.037(8) 0.023(7) -0.004(5) -0.003(5) -0.002(5) C9 0.038(8) 0.024(7) 0.031(7) -0.011(6) -0.005(6) 0.002(6) C10 0.039(8) 0.045(9) 0.030(8) -0.003(6) 0.001(6) -0.016(7) C11 0.043(8) 0.018(7) 0.041(8) -0.013(6) -0.002(6) 0.002(6) C12 0.022(7) 0.038(8) 0.033(8) -0.008(6) -0.011(6) 0.016(6) C13 0.025(7) 0.053(10) 0.038(8) -0.012(7) -0.014(6) 0.010(6) C14 0.036(8) 0.034(8) 0.041(8) -0.017(6) -0.021(6) 0.007(6) C15 0.038(8) 0.033(8) 0.068(10) -0.021(7) -0.005(7) -0.006(6) C16 0.027(7) 0.052(10) 0.061(9) -0.027(8) -0.016(6) 0.010(6) C17 0.038(8) 0.043(9) 0.045(8) -0.021(7) -0.009(6) -0.002(6) C18 0.022(7) 0.034(8) 0.025(8) 0.002(6) 0.011(6) -0.006(5) C19 0.038(8) 0.044(9) 0.025(8) -0.004(6) 0.011(6) -0.015(7) C20 0.034(8) 0.024(7) 0.063(10) 0.001(6) -0.022(7) -0.005(6) C21 0.030(7) 0.024(7) 0.035(8) 0.003(6) -0.011(6) 0.002(5) C22 0.027(7) 0.036(8) 0.037(8) 0.009(6) -0.001(6) -0.011(6) C23 0.029(7) 0.044(8) 0.020(7) 0.000(6) -0.011(6) -0.006(6) C24 0.051(10) 0.068(12) 0.056(9) -0.006(8) -0.006(8) -0.036(9) C25 0.028(7) 0.054(10) 0.035(8) 0.005(7) -0.001(6) -0.018(7) C26 0.023(7) 0.066(11) 0.045(9) -0.002(7) 0.002(6) -0.005(7) C27 0.031(7) 0.018(7) 0.035(8) -0.003(5) -0.001(6) -0.002(5) C28 0.028(7) 0.020(7) 0.033(8) 0.002(5) -0.005(6) 0.004(5) C29 0.034(7) 0.031(7) 0.018(7) -0.008(5) 0.000(5) -0.004(6) C30 0.037(8) 0.029(7) 0.023(8) -0.006(5) -0.005(6) 0.008(6) C31 0.031(8) 0.036(8) 0.049(9) 0.015(7) -0.006(6) -0.006(6) C32 0.028(7) 0.031(8) 0.030(8) 0.007(6) -0.001(6) 0.004(6) C33 0.027(7) 0.061(10) 0.037(8) -0.004(7) -0.012(6) -0.013(7) C34 0.050(9) 0.037(9) 0.038(9) 0.001(6) 0.003(7) 0.010(7) C35 0.023(7) 0.056(10) 0.041(8) 0.000(7) -0.006(6) -0.015(6) C36 0.029(7) 0.017(6) 0.034(7) -0.005(5) 0.002(6) 0.002(5) C37 0.043(8) 0.035(8) 0.031(8) -0.008(6) -0.002(6) -0.006(7) C38 0.045(9) 0.035(8) 0.050(9) -0.014(7) 0.003(7) -0.021(7) C39 0.049(9) 0.026(8) 0.062(9) -0.023(7) 0.016(8) -0.010(7) C40 0.025(7) 0.041(9) 0.055(9) -0.018(7) -0.011(6) 0.001(6) C41 0.037(7) 0.020(7) 0.023(7) -0.010(5) 0.001(6) -0.005(5) C42 0.029(7) 0.057(10) 0.042(8) -0.023(7) -0.005(6) 0.000(7) C43 0.068(11) 0.044(10) 0.071(10) -0.027(8) 0.003(8) -0.010(8) C44 0.048(10) 0.049(10) 0.066(10) -0.020(8) -0.003(8) -0.010(8) C45 0.013(6) 0.026(7) 0.027(7) 0.004(5) -0.005(5) -0.011(5) C46 0.014(6) 0.039(8) 0.029(7) -0.015(6) -0.006(5) -0.003(5) C47 0.017(6) 0.039(8) 0.055(9) -0.010(7) 0.000(6) 0.003(6) C48 0.012(6) 0.029(7) 0.046(8) -0.009(6) -0.003(5) 0.000(5) C49 0.018(6) 0.039(8) 0.037(7) -0.004(6) -0.003(5) -0.016(6) C50 0.015(5) 0.019(6) 0.019(6) -0.005(5) 0.001(5) -0.006(4) C51 0.026(7) 0.056(10) 0.042(8) -0.027(7) -0.007(6) -0.007(6) C52 0.021(7) 0.046(9) 0.092(11) -0.029(8) -0.003(7) 0.007(6) C53 0.028(7) 0.038(8) 0.044(8) -0.011(6) -0.002(6) -0.013(6) C54 0.014(6) 0.031(7) 0.041(8) -0.001(6) -0.013(6) 0.001(5) C55 0.027(7) 0.033(8) 0.033(8) -0.006(6) -0.005(6) -0.013(6) C56 0.024(7) 0.037(8) 0.041(8) -0.009(6) -0.020(6) -0.008(6) C57 0.039(8) 0.036(8) 0.019(7) -0.003(5) -0.015(6) -0.010(6) C58 0.037(8) 0.047(9) 0.024(8) -0.005(6) -0.004(6) -0.005(6) C59 0.039(8) 0.036(8) 0.025(7) -0.015(6) -0.003(6) -0.010(6) C60 0.035(7) 0.030(8) 0.045(8) 0.000(6) -0.014(6) -0.011(6) C61 0.073(11) 0.044(10) 0.050(9) 0.001(7) -0.024(8) -0.021(8) C62 0.025(8) 0.091(13) 0.041(8) -0.007(8) -0.003(6) -0.029(8) C63 0.031(8) 0.046(9) 0.051(9) -0.014(7) -0.012(7) -0.014(7) C64 0.039(9) 0.063(12) 0.089(12) -0.029(10) -0.024(8) 0.006(8) C65 0.047(10) 0.060(12) 0.182(19) -0.067(13) -0.051(11) 0.006(9) C66 0.054(11) 0.072(13) 0.098(13) -0.053(11) -0.025(10) 0.003(9) C67 0.040(8) 0.020(7) 0.067(10) -0.016(7) -0.021(7) 0.023(6) C68 0.021(7) 0.025(7) 0.055(9) -0.018(6) -0.001(6) 0.011(5) C69 0.037(9) 0.076(13) 0.146(16) -0.068(12) -0.019(10) 0.006(9) C70 0.066(12) 0.064(13) 0.167(18) -0.076(12) -0.046(11) 0.001(9) C71 0.035(8) 0.046(9) 0.045(8) -0.012(7) -0.010(6) -0.004(7) C72 0.016(6) 0.028(7) 0.021(7) 0.003(5) -0.001(5) -0.004(5) C73 0.019(6) 0.034(8) 0.032(8) -0.010(6) 0.003(5) -0.003(5) C74 0.045(9) 0.032(8) 0.027(7) -0.002(6) -0.001(6) 0.003(6) C75 0.019(6) 0.029(7) 0.032(8) 0.008(6) -0.002(5) 0.001(5) C76 0.023(7) 0.028(7) 0.044(8) -0.003(6) -0.008(6) -0.005(5) C77 0.013(6) 0.028(7) 0.037(8) -0.001(6) 0.001(5) 0.000(5) C78 0.042(8) 0.044(9) 0.027(7) -0.009(6) 0.002(6) -0.004(7) C79 0.059(10) 0.051(10) 0.049(9) 0.012(8) 0.007(8) -0.007(8) C80 0.016(6) 0.043(8) 0.030(7) -0.007(6) 0.002(5) -0.010(5) C81 0.027(6) 0.018(6) 0.018(6) -0.009(5) -0.007(5) -0.002(5) C82 0.022(6) 0.023(7) 0.034(7) 0.000(5) -0.006(5) -0.006(5) C83 0.026(7) 0.020(7) 0.037(7) -0.002(5) -0.017(6) -0.001(5) C84 0.028(7) 0.043(9) 0.033(8) -0.001(6) -0.026(6) 0.006(6) C85 0.016(6) 0.040(8) 0.036(8) -0.011(6) -0.006(5) -0.007(6) C86 0.017(6) 0.043(8) 0.027(7) -0.007(6) -0.003(5) -0.004(6) C87 0.017(6) 0.029(7) 0.026(7) -0.011(5) 0.010(5) 0.002(5) C88 0.022(6) 0.035(8) 0.031(7) -0.011(6) -0.006(5) -0.009(5) C89 0.027(7) 0.035(9) 0.076(10) -0.012(8) -0.009(7) -0.013(6) C90 0.022(7) 0.027(8) 0.062(10) -0.002(7) 0.005(6) -0.008(6) C91 0.015(6) 0.040(8) 0.049(8) 0.006(7) -0.005(6) -0.006(6) C92 0.022(6) 0.031(7) 0.035(7) -0.016(6) 0.002(5) -0.011(5) C93 0.030(7) 0.026(7) 0.016(6) -0.007(5) 0.005(5) 0.003(5) C94 0.027(7) 0.027(7) 0.030(7) 0.009(6) 0.004(5) -0.001(5) C95 0.010(5) 0.033(7) 0.034(7) 0.000(6) 0.010(5) -0.011(5) C96 0.027(7) 0.023(7) 0.065(9) -0.005(7) 0.000(7) -0.006(6) C97 0.046(8) 0.011(6) 0.046(8) -0.003(6) -0.013(6) 0.003(5) C98 0.010(6) 0.034(7) 0.043(8) 0.005(6) -0.002(5) -0.014(5) C99 0.017(6) 0.026(7) 0.017(6) -0.003(5) 0.004(5) -0.007(5) C100 0.018(6) 0.028(7) 0.035(7) -0.011(6) -0.011(5) -0.004(5) C101 0.015(6) 0.029(7) 0.037(7) -0.013(6) -0.003(5) -0.001(5) C102 0.023(6) 0.037(8) 0.032(7) 0.003(6) -0.020(5) -0.003(6) C103 0.018(6) 0.029(7) 0.034(7) -0.003(6) -0.012(5) -0.008(5) C104 0.018(6) 0.024(7) 0.036(7) -0.010(5) 0.004(5) -0.008(5) 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) ; Si Si 0.0817 0.0704 ; 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) ; Pd Pd -0.9988 1.0072 ; 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 C2 Pd1 C1 109.3(5) . . ? C2 Pd1 Pd3 63.7(3) . . ? C1 Pd1 Pd3 163.7(3) . . ? C2 Pd1 Pd6 164.7(3) . . ? C1 Pd1 Pd6 64.7(3) . . ? Pd3 Pd1 Pd6 125.82(4) . . ? C2 Pd1 Pd2 124.9(3) . . ? C1 Pd1 Pd2 125.8(3) . . ? Pd3 Pd1 Pd2 62.80(3) . . ? Pd6 Pd1 Pd2 63.02(3) . . ? C2 Pd1 Pd4 85.5(3) . . ? C1 Pd1 Pd4 134.8(3) . . ? Pd3 Pd1 Pd4 61.08(3) . . ? Pd6 Pd1 Pd4 89.62(4) . . ? Pd2 Pd1 Pd4 57.91(3) . . ? C2 Pd1 Pd5 133.7(3) . . ? C1 Pd1 Pd5 85.4(3) . . ? Pd3 Pd1 Pd5 89.80(4) . . ? Pd6 Pd1 Pd5 61.36(3) . . ? Pd2 Pd1 Pd5 57.51(3) . . ? Pd4 Pd1 Pd5 115.42(4) . . ? C2 Pd1 Si1 121.6(3) . . ? C1 Pd1 Si1 92.3(3) . . ? Pd3 Pd1 Si1 103.86(7) . . ? Pd6 Pd1 Si1 47.54(6) . . ? Pd2 Pd1 Si1 61.94(7) . . ? Pd4 Pd1 Si1 46.45(6) . . ? Pd5 Pd1 Si1 100.52(7) . . ? C2 Pd1 Si2 90.8(3) . . ? C1 Pd1 Si2 120.9(3) . . ? Pd3 Pd1 Si2 47.69(6) . . ? Pd6 Pd1 Si2 104.43(6) . . ? Pd2 Pd1 Si2 61.76(6) . . ? Pd4 Pd1 Si2 100.61(7) . . ? Pd5 Pd1 Si2 46.70(6) . . ? Si1 Pd1 Si2 123.70(9) . . ? C3 Pd2 C4 109.2(5) . . ? C3 Pd2 Pd5 62.2(3) . . ? C4 Pd2 Pd5 162.9(3) . . ? C3 Pd2 Pd4 167.4(3) . . ? C4 Pd2 Pd4 66.5(3) . . ? Pd5 Pd2 Pd4 125.03(4) . . ? C3 Pd2 Pd1 123.8(3) . . ? C4 Pd2 Pd1 126.8(3) . . ? Pd5 Pd2 Pd1 62.74(3) . . ? Pd4 Pd2 Pd1 62.30(3) . . ? C3 Pd2 Pd3 131.7(3) . . ? C4 Pd2 Pd3 86.0(3) . . ? Pd5 Pd2 Pd3 89.73(4) . . ? Pd4 Pd2 Pd3 60.75(3) . . ? Pd1 Pd2 Pd3 57.46(3) . . ? C3 Pd2 Pd6 86.4(3) . . ? C4 Pd2 Pd6 135.2(3) . . ? Pd5 Pd2 Pd6 61.27(3) . . ? Pd4 Pd2 Pd6 89.02(4) . . ? Pd1 Pd2 Pd6 57.60(3) . . ? Pd3 Pd2 Pd6 115.07(4) . . ? C3 Pd2 Si2 89.0(3) . . ? C4 Pd2 Si2 120.8(3) . . ? Pd5 Pd2 Si2 47.75(6) . . ? Pd4 Pd2 Si2 103.42(7) . . ? Pd1 Pd2 Si2 61.50(7) . . ? Pd3 Pd2 Si2 46.48(6) . . ? Pd6 Pd2 Si2 100.53(6) . . ? C3 Pd2 Si1 123.6(3) . . ? C4 Pd2 Si1 93.4(3) . . ? Pd5 Pd2 Si1 103.68(7) . . ? Pd4 Pd2 Si1 47.22(6) . . ? Pd1 Pd2 Si1 61.35(7) . . ? Pd3 Pd2 Si1 99.82(6) . . ? Pd6 Pd2 Si1 46.22(6) . . ? Si2 Pd2 Si1 122.85(9) . . ? C5 Pd3 Si2 91.8(3) . . ? C5 Pd3 Cl1 88.6(3) . . ? Si2 Pd3 Cl1 172.34(11) . . ? C5 Pd3 C2 134.2(4) . . ? Si2 Pd3 C2 94.0(3) . . ? Cl1 Pd3 C2 91.2(3) . . ? C5 Pd3 Pd1 161.1(3) . . ? Si2 Pd3 Pd1 70.94(8) . . ? Cl1 Pd3 Pd1 109.62(7) . . ? C2 Pd3 Pd1 43.5(2) . . ? C5 Pd3 Pd4 136.5(3) . . ? Si2 Pd3 Pd4 120.11(8) . . ? Cl1 Pd3 Pd4 55.89(6) . . ? C2 Pd3 Pd4 76.3(3) . . ? Pd1 Pd3 Pd4 61.81(3) . . ? C5 Pd3 Pd2 121.9(3) . . ? Si2 Pd3 Pd2 68.29(8) . . ? Cl1 Pd3 Pd2 105.12(7) . . ? C2 Pd3 Pd2 102.3(2) . . ? Pd1 Pd3 Pd2 59.74(3) . . ? Pd4 Pd3 Pd2 57.22(3) . . ? C6 Pd4 Si1 93.3(3) . . ? C6 Pd4 Cl1 86.7(3) . . ? Si1 Pd4 Cl1 173.09(12) . . ? C6 Pd4 Pd2 163.0(3) . . ? Si1 Pd4 Pd2 71.22(8) . . ? Cl1 Pd4 Pd2 109.47(8) . . ? C6 Pd4 Pd3 134.4(3) . . ? Si1 Pd4 Pd3 120.34(9) . . ? Cl1 Pd4 Pd3 56.15(7) . . ? Pd2 Pd4 Pd3 62.02(3) . . ? C6 Pd4 Pd1 121.8(3) . . ? Si1 Pd4 Pd1 68.40(8) . . ? Cl1 Pd4 Pd1 105.76(8) . . ? Pd2 Pd4 Pd1 59.79(3) . . ? Pd3 Pd4 Pd1 57.11(3) . . ? C7 Pd5 Si2 92.6(3) . . ? C7 Pd5 C3 134.1(5) . . ? Si2 Pd5 C3 93.3(2) . . ? C7 Pd5 Cl2 88.3(3) . . ? Si2 Pd5 Cl2 172.83(11) . . ? C3 Pd5 Cl2 91.2(2) . . ? C7 Pd5 Pd2 162.0(3) . . ? Si2 Pd5 Pd2 71.03(8) . . ? C3 Pd5 Pd2 43.4(3) . . ? Cl2 Pd5 Pd2 108.83(7) . . ? C7 Pd5 Pd6 135.2(4) . . ? Si2 Pd5 Pd6 120.04(9) . . ? C3 Pd5 Pd6 77.7(2) . . ? Cl2 Pd5 Pd6 55.55(7) . . ? Pd2 Pd5 Pd6 62.20(3) . . ? C7 Pd5 Pd1 121.9(4) . . ? Si2 Pd5 Pd1 68.05(8) . . ? C3 Pd5 Pd1 102.4(3) . . ? Cl2 Pd5 Pd1 105.47(8) . . ? Pd2 Pd5 Pd1 59.75(3) . . ? Pd6 Pd5 Pd1 57.02(3) . . ? C8 Pd6 Si1 91.8(3) . . ? C8 Pd6 Cl2 89.0(3) . . ? Si1 Pd6 Cl2 171.25(11) . . ? C8 Pd6 C1 133.6(4) . . ? Si1 Pd6 C1 94.5(3) . . ? Cl2 Pd6 C1 91.2(3) . . ? C8 Pd6 Pd1 160.3(3) . . ? Si1 Pd6 Pd1 70.61(8) . . ? Cl2 Pd6 Pd1 109.75(7) . . ? C1 Pd6 Pd1 43.4(2) . . ? C8 Pd6 Pd5 137.7(3) . . ? Si1 Pd6 Pd5 119.40(8) . . ? Cl2 Pd6 Pd5 55.85(6) . . ? C1 Pd6 Pd5 75.5(2) . . ? Pd1 Pd6 Pd5 61.61(3) . . ? C8 Pd6 Pd2 123.3(3) . . ? Si1 Pd6 Pd2 68.17(8) . . ? Cl2 Pd6 Pd2 104.20(7) . . ? C1 Pd6 Pd2 101.6(2) . . ? Pd1 Pd6 Pd2 59.38(3) . . ? Pd5 Pd6 Pd2 56.52(3) . . ? Pd4 Cl1 Pd3 67.96(7) . . ? Pd6 Cl2 Pd5 68.60(7) . . ? C81 Si1 C87 106.9(5) . . ? C81 Si1 Pd4 112.1(3) . . ? C87 Si1 Pd4 103.3(3) . . ? C81 Si1 Pd6 104.0(3) . . ? C87 Si1 Pd6 110.8(4) . . ? Pd4 Si1 Pd6 119.20(13) . . ? C81 Si1 Pd1 99.5(3) . . ? C87 Si1 Pd1 153.6(4) . . ? Pd4 Si1 Pd1 65.15(8) . . ? Pd6 Si1 Pd1 61.85(8) . . ? C81 Si1 Pd2 156.2(4) . . ? C87 Si1 Pd2 96.9(4) . . ? Pd4 Si1 Pd2 61.56(7) . . ? Pd6 Si1 Pd2 65.61(8) . . ? Pd1 Si1 Pd2 56.72(6) . . ? C99 Si2 C93 105.6(5) . . ? C99 Si2 Pd3 110.4(3) . . ? C93 Si2 Pd3 105.4(3) . . ? C99 Si2 Pd5 105.6(3) . . ? C93 Si2 Pd5 110.7(3) . . ? Pd3 Si2 Pd5 118.56(13) . . ? C99 Si2 Pd1 155.6(4) . . ? C93 Si2 Pd1 98.8(4) . . ? Pd3 Si2 Pd1 61.37(8) . . ? Pd5 Si2 Pd1 65.25(7) . . ? C99 Si2 Pd2 98.9(3) . . ? C93 Si2 Pd2 155.5(4) . . ? Pd3 Si2 Pd2 65.23(8) . . ? Pd5 Si2 Pd2 61.22(7) . . ? Pd1 Si2 Pd2 56.74(6) . . ? C1 N1 C9 174.2(12) . . ? C2 N2 C18 173.3(12) . . ? C3 N3 C27 176.5(11) . . ? C4 N4 C36 174.2(12) . . ? C5 N5 C45 177.1(11) . . ? C6 N6 C54 177.0(12) . . ? C7 N7 C63 178.2(14) . . ? C8 N8 C72 172.9(12) . . ? N1 C1 Pd1 168.1(11) . . ? N1 C1 Pd6 118.6(8) . . ? Pd1 C1 Pd6 71.9(4) . . ? N2 C2 Pd1 166.6(10) . . ? N2 C2 Pd3 118.4(8) . . ? Pd1 C2 Pd3 72.8(4) . . ? N3 C3 Pd2 170.3(10) . . ? N3 C3 Pd5 114.4(8) . . ? Pd2 C3 Pd5 74.3(4) . . ? N4 C4 Pd2 169.9(11) . . ? N5 C5 Pd3 167.6(11) . . ? N6 C6 Pd4 171.0(10) . . ? N7 C7 Pd5 168.9(11) . . ? N8 C8 Pd6 171.3(10) . . ? N1 C9 C14 117.9(11) . . ? N1 C9 C10 119.4(12) . . ? C14 C9 C10 122.8(11) . . ? C11 C10 C9 118.6(12) . . ? C11 C10 C15 120.3(12) . . ? C9 C10 C15 121.1(12) . . ? C12 C11 C10 121.5(12) . . ? C12 C11 H11 119.3 . . ? C10 C11 H11 119.3 . . ? C11 C12 C13 117.8(11) . . ? C11 C12 C16 121.5(12) . . ? C13 C12 C16 120.6(11) . . ? C14 C13 C12 122.9(12) . . ? C14 C13 H13 118.6 . . ? C12 C13 H13 118.6 . . ? C9 C14 C13 116.3(12) . . ? C9 C14 C17 120.8(11) . . ? C13 C14 C17 122.9(12) . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C12 C16 H16A 109.5 . . ? C12 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C12 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C23 C18 N2 118.5(11) . . ? C23 C18 C19 121.4(10) . . ? N2 C18 C19 120.0(10) . . ? C20 C19 C18 118.2(11) . . ? C20 C19 C24 122.0(12) . . ? C18 C19 C24 119.7(10) . . ? C19 C20 C21 122.5(12) . . ? C19 C20 H20 118.8 . . ? C21 C20 H20 118.8 . . ? C22 C21 C20 118.0(11) . . ? C22 C21 C25 119.6(11) . . ? C20 C21 C25 122.4(11) . . ? C21 C22 C23 121.9(11) . . ? C21 C22 H22 119.0 . . ? C23 C22 H22 119.0 . . ? C18 C23 C22 118.0(11) . . ? C18 C23 C26 119.9(10) . . ? C22 C23 C26 122.1(10) . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C21 C25 H25A 109.5 . . ? C21 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C21 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C32 123.9(12) . . ? C28 C27 N3 120.1(10) . . ? C32 C27 N3 116.0(11) . . ? C29 C28 C27 118.0(11) . . ? C29 C28 C33 122.3(12) . . ? C27 C28 C33 119.7(11) . . ? C28 C29 C30 121.0(12) . . ? C28 C29 H29 119.5 . . ? C30 C29 H29 119.5 . . ? C29 C30 C31 118.9(11) . . ? C29 C30 C34 120.4(12) . . ? C31 C30 C34 120.6(11) . . ? C32 C31 C30 122.2(12) . . ? C32 C31 H31 118.9 . . ? C30 C31 H31 118.9 . . ? C31 C32 C27 115.9(12) . . ? C31 C32 C35 123.1(11) . . ? C27 C32 C35 121.0(11) . . ? C28 C33 H33A 109.5 . . ? C28 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C28 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C30 C34 H34A 109.5 . . ? C30 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C30 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C32 C35 H35A 109.5 . . ? C32 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C32 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C41 C36 N4 118.7(11) . . ? C41 C36 C37 120.6(11) . . ? N4 C36 C37 120.7(11) . . ? C38 C37 C36 118.8(12) . . ? C38 C37 C42 123.7(12) . . ? C36 C37 C42 117.5(11) . . ? C39 C38 C37 121.9(12) . . ? C39 C38 H38 119.1 . . ? C37 C38 H38 119.1 . . ? C38 C39 C40 118.3(12) . . ? C38 C39 C43 122.7(13) . . ? C40 C39 C43 119.0(13) . . ? C39 C40 C41 122.4(12) . . ? C39 C40 H40 118.8 . . ? C41 C40 H40 118.8 . . ? C36 C41 C40 117.9(11) . . ? C36 C41 C44 121.2(10) . . ? C40 C41 C44 120.8(11) . . ? C37 C42 H42A 109.5 . . ? C37 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C37 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C39 C43 H43A 109.5 . . ? C39 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C39 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 C50 125.4(10) . . ? C46 C45 N5 118.2(9) . . ? C50 C45 N5 116.4(10) . . ? C45 C46 C47 115.3(10) . . ? C45 C46 C51 123.5(10) . . ? C47 C46 C51 121.2(11) . . ? C48 C47 C46 122.6(12) . . ? C48 C47 H47 118.7 . . ? C46 C47 H47 118.7 . . ? C47 C48 C49 118.5(10) . . ? C47 C48 C52 120.4(11) . . ? C49 C48 C52 121.1(11) . . ? C50 C49 C48 122.3(10) . . ? C50 C49 H49 118.9 . . ? C48 C49 H49 118.9 . . ? C49 C50 C45 115.8(10) . . ? C49 C50 C53 122.3(10) . . ? C45 C50 C53 121.9(9) . . ? C46 C51 H51A 109.5 . . ? C46 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C46 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C48 C52 H52A 109.5 . . ? C48 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C48 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C50 C53 H53A 109.5 . . ? C50 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C50 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C55 C54 C59 122.4(10) . . ? C55 C54 N6 118.7(10) . . ? C59 C54 N6 119.0(10) . . ? C54 C55 C56 118.4(10) . . ? C54 C55 C60 120.3(10) . . ? C56 C55 C60 121.2(10) . . ? C57 C56 C55 120.5(11) . . ? C57 C56 H56 119.7 . . ? C55 C56 H56 119.7 . . ? C56 C57 C58 119.5(10) . . ? C56 C57 C61 120.5(11) . . ? C58 C57 C61 120.0(11) . . ? C57 C58 C59 123.9(11) . . ? C57 C58 H58 118.0 . . ? C59 C58 H58 118.0 . . ? C58 C59 C54 115.2(11) . . ? C58 C59 C62 123.3(10) . . ? C54 C59 C62 121.5(10) . . ? C55 C60 H60A 109.5 . . ? C55 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C55 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C57 C61 H61A 109.5 . . ? C57 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C57 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C59 C62 H62A 109.5 . . ? C59 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C59 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C64 C63 C68 125.3(13) . . ? C64 C63 N7 116.0(12) . . ? C68 C63 N7 118.7(11) . . ? C63 C64 C65 115.8(14) . . ? C63 C64 C69 122.6(14) . . ? C65 C64 C69 121.5(14) . . ? C66 C65 C64 121.9(15) . . ? C66 C65 H65 119.0 . . ? C64 C65 H65 119.0 . . ? C65 C66 C67 118.0(14) . . ? C65 C66 C70 120.7(15) . . ? C67 C66 C70 121.3(14) . . ? C66 C67 C68 123.7(12) . . ? C66 C67 H67 118.2 . . ? C68 C67 H67 118.2 . . ? C63 C68 C67 115.1(12) . . ? C63 C68 C71 123.7(12) . . ? C67 C68 C71 121.1(10) . . ? C64 C69 H69A 109.5 . . ? C64 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C64 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C66 C70 H70A 109.5 . . ? C66 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C66 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C68 C71 H71A 109.5 . . ? C68 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C68 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C73 C72 N8 119.1(10) . . ? C73 C72 C77 120.5(10) . . ? N8 C72 C77 120.4(10) . . ? C72 C73 C74 117.8(11) . . ? C72 C73 C78 120.7(10) . . ? C74 C73 C78 121.4(11) . . ? C75 C74 C73 123.5(12) . . ? C75 C74 H74 118.3 . . ? C73 C74 H74 118.3 . . ? C74 C75 C76 117.7(11) . . ? C74 C75 C79 123.5(12) . . ? C76 C75 C79 118.9(12) . . ? C77 C76 C75 121.4(11) . . ? C77 C76 H76 119.3 . . ? C75 C76 H76 119.3 . . ? C76 C77 C72 119.0(11) . . ? C76 C77 C80 121.2(11) . . ? C72 C77 C80 119.6(10) . . ? C73 C78 H78A 109.5 . . ? C73 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C73 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C75 C79 H79A 109.5 . . ? C75 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C75 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C77 C80 H80A 109.5 . . ? C77 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C77 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C82 C81 C86 115.8(10) . . ? C82 C81 Si1 123.3(8) . . ? C86 C81 Si1 120.8(8) . . ? C83 C82 C81 122.3(10) . . ? C83 C82 H82 118.8 . . ? C81 C82 H82 118.8 . . ? C82 C83 C84 119.5(11) . . ? C82 C83 H83 120.2 . . ? C84 C83 H83 120.2 . . ? C85 C84 C83 120.2(11) . . ? C85 C84 H84 119.9 . . ? C83 C84 H84 119.9 . . ? C84 C85 C86 119.7(11) . . ? C84 C85 H85 120.2 . . ? C86 C85 H85 120.2 . . ? C85 C86 C81 122.5(11) . . ? C85 C86 H86 118.7 . . ? C81 C86 H86 118.7 . . ? C88 C87 C92 117.7(11) . . ? C88 C87 Si1 122.0(9) . . ? C92 C87 Si1 120.1(9) . . ? C89 C88 C87 121.1(12) . . ? C89 C88 H88 119.4 . . ? C87 C88 H88 119.4 . . ? C88 C89 C90 119.4(12) . . ? C88 C89 H89 120.3 . . ? C90 C89 H89 120.3 . . ? C91 C90 C89 121.4(12) . . ? C91 C90 H90 119.3 . . ? C89 C90 H90 119.3 . . ? C90 C91 C92 118.7(12) . . ? C90 C91 H91 120.7 . . ? C92 C91 H91 120.7 . . ? C87 C92 C91 121.6(11) . . ? C87 C92 H92 119.2 . . ? C91 C92 H92 119.2 . . ? C98 C93 C94 115.7(10) . . ? C98 C93 Si2 122.5(8) . . ? C94 C93 Si2 121.8(8) . . ? C95 C94 C93 122.2(11) . . ? C95 C94 H94 118.9 . . ? C93 C94 H94 118.9 . . ? C96 C95 C94 120.6(10) . . ? C96 C95 H95 119.7 . . ? C94 C95 H95 119.7 . . ? C95 C96 C97 118.5(11) . . ? C95 C96 H96 120.8 . . ? C97 C96 H96 120.8 . . ? C98 C97 C96 120.1(11) . . ? C98 C97 H97 119.9 . . ? C96 C97 H97 119.9 . . ? C93 C98 C97 122.8(10) . . ? C93 C98 H98 118.6 . . ? C97 C98 H98 118.6 . . ? C100 C99 C104 115.9(10) . . ? C100 C99 Si2 121.7(8) . . ? C104 C99 Si2 122.4(8) . . ? C101 C100 C99 122.9(11) . . ? C101 C100 H100 118.5 . . ? C99 C100 H100 118.5 . . ? C100 C101 C102 121.7(11) . . ? C100 C101 H101 119.2 . . ? C102 C101 H101 119.2 . . ? C101 C102 C103 116.8(11) . . ? C101 C102 H102 121.6 . . ? C103 C102 H102 121.6 . . ? C102 C103 C104 120.9(10) . . ? C102 C103 H103 119.5 . . ? C104 C103 H103 119.5 . . ? C99 C104 C103 121.7(10) . . ? C99 C104 H104 119.1 . . ? C103 C104 H104 119.1 . . ? C107 C106 C109 129.6(17) . . ? C106 C107 C108 124.0(18) . . ? C105 C109 C106 123.2(18) . . ? C110 C111 C112 113(2) . . ? C111 C112 C113 115.7(18) . . ? C114 C113 C112 111.9(17) . . ? 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 C2 1.963(11) . ? Pd1 C1 1.978(11) . ? Pd1 Pd3 2.7238(12) . ? Pd1 Pd6 2.7381(11) . ? Pd1 Pd2 2.7906(12) . ? Pd1 Pd4 2.8589(13) . ? Pd1 Pd5 2.8717(12) . ? Pd1 Si1 2.929(3) . ? Pd1 Si2 2.933(3) . ? Pd2 C3 1.946(12) . ? Pd2 C4 1.972(12) . ? Pd2 Pd5 2.7249(13) . ? Pd2 Pd4 2.7358(12) . ? Pd2 Pd3 2.8736(12) . ? Pd2 Pd6 2.8899(12) . ? Pd2 Si2 2.940(3) . ? Pd2 Si1 2.946(3) . ? Pd3 C5 1.955(11) . ? Pd3 Si2 2.295(3) . ? Pd3 Cl1 2.543(3) . ? Pd3 C2 2.555(12) . ? Pd3 Pd4 2.8390(12) . ? Pd4 C6 1.929(12) . ? Pd4 Si1 2.283(3) . ? Pd4 Cl1 2.536(3) . ? Pd5 C7 1.941(13) . ? Pd5 Si2 2.301(3) . ? Pd5 C3 2.505(12) . ? Pd5 Cl2 2.546(3) . ? Pd5 Pd6 2.8648(12) . ? Pd6 C8 1.956(11) . ? Pd6 Si1 2.291(3) . ? Pd6 Cl2 2.537(3) . ? Pd6 C1 2.605(12) . ? Si1 C81 1.885(11) . ? Si1 C87 1.902(12) . ? Si2 C99 1.875(11) . ? Si2 C93 1.891(12) . ? N1 C1 1.159(13) . ? N1 C9 1.380(13) . ? N2 C2 1.176(13) . ? N2 C18 1.379(13) . ? N3 C3 1.178(13) . ? N3 C27 1.432(14) . ? N4 C4 1.150(13) . ? N4 C36 1.385(13) . ? N5 C5 1.154(12) . ? N5 C45 1.431(12) . ? N6 C6 1.131(13) . ? N6 C54 1.414(14) . ? N7 C7 1.142(14) . ? N7 C63 1.438(14) . ? N8 C8 1.145(12) . ? N8 C72 1.383(12) . ? C9 C14 1.384(16) . ? C9 C10 1.392(15) . ? C10 C11 1.390(15) . ? C10 C15 1.498(15) . ? C11 C12 1.376(15) . ? C11 H11 0.9300 . ? C12 C13 1.406(16) . ? C12 C16 1.506(14) . ? C13 C14 1.399(15) . ? C13 H13 0.9300 . ? C14 C17 1.492(15) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 C23 1.374(15) . ? C18 C19 1.379(16) . ? C19 C20 1.362(15) . ? C19 C24 1.500(15) . ? C20 C21 1.381(15) . ? C20 H20 0.9300 . ? C21 C22 1.351(15) . ? C21 C25 1.513(14) . ? C22 C23 1.397(14) . ? C22 H22 0.9300 . ? C23 C26 1.527(15) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.375(15) . ? C27 C32 1.402(15) . ? C28 C29 1.362(14) . ? C28 C33 1.504(14) . ? C29 C30 1.378(15) . ? C29 H29 0.9300 . ? C30 C31 1.409(16) . ? C30 C34 1.511(15) . ? C31 C32 1.353(16) . ? C31 H31 0.9300 . ? C32 C35 1.495(15) . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 C41 1.383(15) . ? C36 C37 1.408(15) . ? C37 C38 1.377(15) . ? C37 C42 1.490(15) . ? C38 C39 1.373(17) . ? C38 H38 0.9300 . ? C39 C40 1.379(16) . ? C39 C43 1.486(15) . ? C40 C41 1.394(14) . ? C40 H40 0.9300 . ? C41 C44 1.516(15) . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 C46 1.376(14) . ? C45 C50 1.402(13) . ? C46 C47 1.395(14) . ? C46 C51 1.508(14) . ? C47 C48 1.383(15) . ? C47 H47 0.9300 . ? C48 C49 1.394(14) . ? C48 C52 1.515(14) . ? C49 C50 1.374(13) . ? C49 H49 0.9300 . ? C50 C53 1.497(13) . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 C55 1.404(14) . ? C54 C59 1.410(14) . ? C55 C56 1.408(15) . ? C55 C60 1.508(14) . ? C56 C57 1.364(14) . ? C56 H56 0.9300 . ? C57 C58 1.378(15) . ? C57 C61 1.478(15) . ? C58 C59 1.398(16) . ? C58 H58 0.9300 . ? C59 C62 1.487(15) . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C61 H61A 0.9600 . ? C61 H61B 0.9600 . ? C61 H61C 0.9600 . ? C62 H62A 0.9600 . ? C62 H62B 0.9600 . ? C62 H62C 0.9600 . ? C63 C64 1.372(17) . ? C63 C68 1.383(15) . ? C64 C65 1.432(18) . ? C64 C69 1.545(17) . ? C65 C66 1.369(19) . ? C65 H65 0.9300 . ? C66 C67 1.383(18) . ? C66 C70 1.502(17) . ? C67 C68 1.400(15) . ? C67 H67 0.9300 . ? C68 C71 1.467(15) . ? C69 H69A 0.9600 . ? C69 H69B 0.9600 . ? C69 H69C 0.9600 . ? C70 H70A 0.9600 . ? C70 H70B 0.9600 . ? C70 H70C 0.9600 . ? C71 H71A 0.9600 . ? C71 H71B 0.9600 . ? C71 H71C 0.9600 . ? C72 C73 1.378(14) . ? C72 C77 1.412(14) . ? C73 C74 1.403(15) . ? C73 C78 1.511(14) . ? C74 C75 1.350(15) . ? C74 H74 0.9300 . ? C75 C76 1.406(15) . ? C75 C79 1.507(14) . ? C76 C77 1.374(14) . ? C76 H76 0.9300 . ? C77 C80 1.493(14) . ? C78 H78A 0.9600 . ? C78 H78B 0.9600 . ? C78 H78C 0.9600 . ? C79 H79A 0.9600 . ? C79 H79B 0.9600 . ? C79 H79C 0.9600 . ? C80 H80A 0.9600 . ? C80 H80B 0.9600 . ? C80 H80C 0.9600 . ? C81 C82 1.388(13) . ? C81 C86 1.411(14) . ? C82 C83 1.382(14) . ? C82 H82 0.9300 . ? C83 C84 1.385(14) . ? C83 H83 0.9300 . ? C84 C85 1.368(15) . ? C84 H84 0.9300 . ? C85 C86 1.371(15) . ? C85 H85 0.9300 . ? C86 H86 0.9300 . ? C87 C88 1.392(14) . ? C87 C92 1.402(15) . ? C88 C89 1.387(15) . ? C88 H88 0.9300 . ? C89 C90 1.393(17) . ? C89 H89 0.9300 . ? C90 C91 1.361(15) . ? C90 H90 0.9300 . ? C91 C92 1.406(14) . ? C91 H91 0.9300 . ? C92 H92 0.9300 . ? C93 C98 1.379(14) . ? C93 C94 1.408(14) . ? C94 C95 1.392(14) . ? C94 H94 0.9300 . ? C95 C96 1.370(14) . ? C95 H95 0.9300 . ? C96 C97 1.395(15) . ? C96 H96 0.9300 . ? C97 C98 1.395(14) . ? C97 H97 0.9300 . ? C98 H98 0.9300 . ? C99 C100 1.399(14) . ? C99 C104 1.410(14) . ? C100 C101 1.382(14) . ? C100 H100 0.9300 . ? C101 C102 1.402(14) . ? C101 H101 0.9300 . ? C102 C103 1.410(14) . ? C102 H102 0.9300 . ? C103 C104 1.413(14) . ? C103 H103 0.9300 . ? C104 H104 0.9300 . ? C105 C109 1.41(3) . ? C106 C107 1.41(2) . ? C106 C109 1.43(2) . ? C107 C108 1.42(3) . ? C110 C111 1.41(4) . ? C111 C112 1.47(3) . ? C112 C113 1.48(3) . ? C113 C114 1.46(3) . ? 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 N1 C9 C10 C11 -178.3(11) . . . . ? C14 C9 C10 C11 1.3(19) . . . . ? N1 C9 C10 C15 0.5(18) . . . . ? C14 C9 C10 C15 -179.9(11) . . . . ? C9 C10 C11 C12 -2.7(19) . . . . ? C15 C10 C11 C12 178.5(11) . . . . ? C10 C11 C12 C13 1.9(18) . . . . ? C10 C11 C12 C16 179.3(12) . . . . ? C11 C12 C13 C14 0.4(19) . . . . ? C16 C12 C13 C14 -177.1(12) . . . . ? N1 C9 C14 C13 -179.6(11) . . . . ? C10 C9 C14 C13 0.9(19) . . . . ? N1 C9 C14 C17 1.1(18) . . . . ? C10 C9 C14 C17 -178.4(11) . . . . ? C12 C13 C14 C9 -1.7(19) . . . . ? C12 C13 C14 C17 177.6(11) . . . . ? C23 C18 C19 C20 0.0(19) . . . . ? N2 C18 C19 C20 -175.9(11) . . . . ? C23 C18 C19 C24 -179.9(12) . . . . ? N2 C18 C19 C24 4.1(19) . . . . ? C18 C19 C20 C21 -0.1(19) . . . . ? C24 C19 C20 C21 179.8(12) . . . . ? C19 C20 C21 C22 -0.4(19) . . . . ? C19 C20 C21 C25 179.9(12) . . . . ? C20 C21 C22 C23 1.1(19) . . . . ? C25 C21 C22 C23 -179.3(11) . . . . ? N2 C18 C23 C22 176.6(11) . . . . ? C19 C18 C23 C22 0.6(19) . . . . ? N2 C18 C23 C26 -2.1(18) . . . . ? C19 C18 C23 C26 -178.1(12) . . . . ? C21 C22 C23 C18 -1.2(19) . . . . ? C21 C22 C23 C26 177.5(12) . . . . ? C32 C27 C28 C29 1.3(18) . . . . ? N3 C27 C28 C29 179.0(10) . . . . ? C32 C27 C28 C33 -177.1(11) . . . . ? N3 C27 C28 C33 0.6(17) . . . . ? C27 C28 C29 C30 1.7(17) . . . . ? C33 C28 C29 C30 -179.9(11) . . . . ? C28 C29 C30 C31 -3.0(18) . . . . ? C28 C29 C30 C34 175.3(11) . . . . ? C29 C30 C31 C32 1.4(19) . . . . ? C34 C30 C31 C32 -176.9(11) . . . . ? C30 C31 C32 C27 1.4(19) . . . . ? C30 C31 C32 C35 -179.1(12) . . . . ? C28 C27 C32 C31 -2.8(19) . . . . ? N3 C27 C32 C31 179.4(10) . . . . ? C28 C27 C32 C35 177.7(11) . . . . ? N3 C27 C32 C35 -0.1(17) . . . . ? C41 C36 C37 C38 -1.1(18) . . . . ? N4 C36 C37 C38 177.6(11) . . . . ? C41 C36 C37 C42 177.8(11) . . . . ? N4 C36 C37 C42 -3.5(17) . . . . ? C36 C37 C38 C39 -2(2) . . . . ? C42 C37 C38 C39 178.9(12) . . . . ? C37 C38 C39 C40 3(2) . . . . ? C37 C38 C39 C43 -179.4(13) . . . . ? C38 C39 C40 C41 -1(2) . . . . ? C43 C39 C40 C41 -178.3(12) . . . . ? N4 C36 C41 C40 -175.3(11) . . . . ? C37 C36 C41 C40 3.4(17) . . . . ? N4 C36 C41 C44 2.1(17) . . . . ? C37 C36 C41 C44 -179.1(11) . . . . ? C39 C40 C41 C36 -2.5(19) . . . . ? C39 C40 C41 C44 -179.9(12) . . . . ? C50 C45 C46 C47 -2.6(17) . . . . ? N5 C45 C46 C47 178.1(10) . . . . ? C50 C45 C46 C51 177.1(10) . . . . ? N5 C45 C46 C51 -2.2(17) . . . . ? C45 C46 C47 C48 -0.5(18) . . . . ? C51 C46 C47 C48 179.7(11) . . . . ? C46 C47 C48 C49 2.7(19) . . . . ? C46 C47 C48 C52 -177.4(11) . . . . ? C47 C48 C49 C50 -1.8(18) . . . . ? C52 C48 C49 C50 178.2(11) . . . . ? C48 C49 C50 C45 -1.0(16) . . . . ? C48 C49 C50 C53 179.6(11) . . . . ? C46 C45 C50 C49 3.4(17) . . . . ? N5 C45 C50 C49 -177.3(9) . . . . ? C46 C45 C50 C53 -177.3(10) . . . . ? N5 C45 C50 C53 2.1(15) . . . . ? C59 C54 C55 C56 1.0(18) . . . . ? N6 C54 C55 C56 -178.2(11) . . . . ? C59 C54 C55 C60 178.7(11) . . . . ? N6 C54 C55 C60 -0.5(17) . . . . ? C54 C55 C56 C57 -2.4(18) . . . . ? C60 C55 C56 C57 180.0(11) . . . . ? C55 C56 C57 C58 1.8(18) . . . . ? C55 C56 C57 C61 -178.0(12) . . . . ? C56 C57 C58 C59 0(2) . . . . ? C61 C57 C58 C59 -180.0(12) . . . . ? C57 C58 C59 C54 -1.5(19) . . . . ? C57 C58 C59 C62 177.6(12) . . . . ? C55 C54 C59 C58 0.9(18) . . . . ? N6 C54 C59 C58 -179.9(11) . . . . ? C55 C54 C59 C62 -178.3(12) . . . . ? N6 C54 C59 C62 0.9(18) . . . . ? C68 C63 C64 C65 5(2) . . . . ? N7 C63 C64 C65 -174.3(14) . . . . ? C68 C63 C64 C69 -176.0(14) . . . . ? N7 C63 C64 C69 5(2) . . . . ? C63 C64 C65 C66 -1(3) . . . . ? C69 C64 C65 C66 179.8(18) . . . . ? C64 C65 C66 C67 -1(3) . . . . ? C64 C65 C66 C70 179.1(16) . . . . ? C65 C66 C67 C68 1(3) . . . . ? C70 C66 C67 C68 -180.0(15) . . . . ? C64 C63 C68 C67 -6(2) . . . . ? N7 C63 C68 C67 173.5(11) . . . . ? C64 C63 C68 C71 178.5(13) . . . . ? N7 C63 C68 C71 -2(2) . . . . ? C66 C67 C68 C63 3(2) . . . . ? C66 C67 C68 C71 178.7(14) . . . . ? N8 C72 C73 C74 -178.9(10) . . . . ? C77 C72 C73 C74 -2.1(17) . . . . ? N8 C72 C73 C78 3.5(16) . . . . ? C77 C72 C73 C78 -179.7(10) . . . . ? C72 C73 C74 C75 1.3(18) . . . . ? C78 C73 C74 C75 178.9(11) . . . . ? C73 C74 C75 C76 -1.3(18) . . . . ? C73 C74 C75 C79 177.6(11) . . . . ? C74 C75 C76 C77 2.2(17) . . . . ? C79 C75 C76 C77 -176.8(11) . . . . ? C75 C76 C77 C72 -3.0(17) . . . . ? C75 C76 C77 C80 -177.1(10) . . . . ? C73 C72 C77 C76 3.0(17) . . . . ? N8 C72 C77 C76 179.7(10) . . . . ? C73 C72 C77 C80 177.2(10) . . . . ? N8 C72 C77 C80 -6.1(16) . . . . ? C87 Si1 C81 C82 -148.9(9) . . . . ? Pd4 Si1 C81 C82 -36.3(10) . . . . ? Pd6 Si1 C81 C82 93.8(9) . . . . ? Pd1 Si1 C81 C82 30.6(9) . . . . ? Pd2 Si1 C81 C82 33.0(14) . . . . ? C87 Si1 C81 C86 35.3(10) . . . . ? Pd4 Si1 C81 C86 147.9(7) . . . . ? Pd6 Si1 C81 C86 -82.0(9) . . . . ? Pd1 Si1 C81 C86 -145.2(8) . . . . ? Pd2 Si1 C81 C86 -142.7(8) . . . . ? C86 C81 C82 C83 0.5(16) . . . . ? Si1 C81 C82 C83 -175.4(8) . . . . ? C81 C82 C83 C84 -0.6(17) . . . . ? C82 C83 C84 C85 0.7(17) . . . . ? C83 C84 C85 C86 -0.7(18) . . . . ? C84 C85 C86 C81 0.6(18) . . . . ? C82 C81 C86 C85 -0.5(16) . . . . ? Si1 C81 C86 C85 175.6(9) . . . . ? C92 C87 C88 C89 2.1(16) . . . . ? Si1 C87 C88 C89 176.5(9) . . . . ? C87 C88 C89 C90 -3.6(17) . . . . ? C88 C89 C90 C91 3.7(18) . . . . ? C89 C90 C91 C92 -2.3(17) . . . . ? C88 C87 C92 C91 -0.7(15) . . . . ? Si1 C87 C92 C91 -175.2(8) . . . . ? C90 C91 C92 C87 0.8(16) . . . . ? C99 Si2 C93 C98 -144.7(9) . . . . ? Pd3 Si2 C93 C98 98.5(9) . . . . ? Pd5 Si2 C93 C98 -30.9(10) . . . . ? Pd1 Si2 C93 C98 35.9(10) . . . . ? Pd2 Si2 C93 C98 34.9(15) . . . . ? C99 Si2 C93 C94 37.4(10) . . . . ? Pd3 Si2 C93 C94 -79.5(9) . . . . ? Pd5 Si2 C93 C94 151.2(8) . . . . ? Pd1 Si2 C93 C94 -142.0(9) . . . . ? Pd2 Si2 C93 C94 -143.0(8) . . . . ? C98 C93 C94 C95 0.0(16) . . . . ? Si2 C93 C94 C95 178.1(9) . . . . ? C93 C94 C95 C96 2.7(18) . . . . ? C94 C95 C96 C97 -4.4(18) . . . . ? C95 C96 C97 C98 3.6(18) . . . . ? C94 C93 C98 C97 -0.9(17) . . . . ? Si2 C93 C98 C97 -179.0(9) . . . . ? C96 C97 C98 C93 -0.9(18) . . . . ? C93 Si2 C99 C100 -150.2(8) . . . . ? Pd3 Si2 C99 C100 -36.8(9) . . . . ? Pd5 Si2 C99 C100 92.4(8) . . . . ? Pd1 Si2 C99 C100 28.4(14) . . . . ? Pd2 Si2 C99 C100 29.9(8) . . . . ? C93 Si2 C99 C104 30.8(9) . . . . ? Pd3 Si2 C99 C104 144.1(7) . . . . ? Pd5 Si2 C99 C104 -86.6(8) . . . . ? Pd1 Si2 C99 C104 -150.6(7) . . . . ? Pd2 Si2 C99 C104 -149.1(7) . . . . ? C104 C99 C100 C101 -0.4(15) . . . . ? Si2 C99 C100 C101 -179.5(8) . . . . ? C99 C100 C101 C102 -0.1(16) . . . . ? C100 C101 C102 C103 0.4(15) . . . . ? C101 C102 C103 C104 -0.1(15) . . . . ? C100 C99 C104 C103 0.7(14) . . . . ? Si2 C99 C104 C103 179.8(8) . . . . ? C102 C103 C104 C99 -0.5(15) . . . . ? C109 C106 C107 C108 176(2) . . . . ? C107 C106 C109 C105 -173(2) . . . . ? C110 C111 C112 C113 178(2) . . . . ? C111 C112 C113 C114 -172.1(19) . . . . ?