#------------------------------------------------------------------------------ #$Date: 2014-09-16 15:25:26 +0300 (Tue, 16 Sep 2014) $ #$Revision: 123875 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/77/1517765.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_1517765 loop_ _publ_author_name 'Diana V. Aleksanyan' 'Valentina Yu. Aleksenko' 'Yulia V. Nelyubina' 'Andrei A. Vasil-ev' 'Rinat R. Aysin' 'Zinaida S. Klemenkova' 'Vladimir A. Kozlov' 'Pavel V. Petrovskii' 'Irina L. Odinets' _publ_section_title ; Monoanionic salicylaldimine ligands with (thio)phosphoryl pendant arms: Synthesis and complexing features ; _journal_name_full ; Inorganica Chimica Acta ; _journal_page_first 167 _journal_page_last 174 _journal_volume 404 _journal_year 2013 _chemical_formula_moiety 'C25 H19 Cl N O P Pd S, C2 H3 N' _chemical_formula_sum 'C27 H22 Cl N2 O P Pd S' _chemical_formula_weight 595.35 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 100.4610(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 28.7944(18) _cell_length_b 9.7914(6) _cell_length_c 18.0302(11) _cell_measurement_reflns_used 5012 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30 _cell_measurement_theta_min 3 _cell_volume 4998.9(5) _computing_cell_refinement 'APEX2 (Bruker, 2005)' _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_data_reduction 'APEX2 (Bruker, 2005)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker SMART APEX2 CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0507 _diffrn_reflns_av_sigmaI/netI 0.0735 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 31829 _diffrn_reflns_theta_full 29.00 _diffrn_reflns_theta_max 29.00 _diffrn_reflns_theta_min 2.16 _exptl_absorpt_coefficient_mu 1.020 _exptl_absorpt_correction_T_max 0.860 _exptl_absorpt_correction_T_min 0.715 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'APEX2 (Bruker, 2005)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.582 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 2400 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 1.179 _refine_diff_density_min -0.748 _refine_diff_density_rms 0.116 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 608 _refine_ls_number_reflns 13245 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.001 _refine_ls_R_factor_all 0.0836 _refine_ls_R_factor_gt 0.0490 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1000 _refine_ls_wR_factor_ref 0.1157 _reflns_number_gt 9256 _reflns_number_total 13245 _reflns_threshold_expression I>2/s(I) _iucr_refine_instructions_details ; TITL a in P2(1)/c CELL 0.71073 28.7944 9.7914 18.0302 90.000 100.461 90.000 ZERR 8.00 0.0018 0.0006 0.0011 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O P S PD Cl UNIT 216 176 16 8 8 8 8 8 TEMP -173.000 size 0.15 0.15 0.35 L.S. 4 BOND $h htab conf FMAP 2 PLAN 20 omit -4 58 omit 1 0 0 omit -12 0 2 omit 0 0 2 omit -4 2 3 omit 5 5 3 omit -4 2 10 omit -2 2 2 omit 10 2 6 omit -1 0 2 omit -5 1 2 omit -8 6 14 acta WGHT 0.053000 FVAR 0.04572 0.65745 PD1 7 0.116196 0.170960 0.092630 11.00000 0.01934 0.01419 = 0.01812 -0.00355 0.00527 -0.00242 CL1 8 0.122183 -0.049923 0.051598 11.00000 0.02300 0.01664 = 0.02116 -0.00504 0.00148 0.00022 P1 5 0.025285 0.252178 0.168158 11.00000 0.01900 0.01210 = 0.01594 -0.00148 0.00442 -0.00254 S1 6 0.039172 0.108337 0.095899 11.00000 0.02134 0.01448 = 0.02127 -0.00585 0.00599 -0.00370 O2 4 0.185291 0.192762 0.090492 11.00000 0.02337 0.02319 = 0.03696 -0.01040 0.01222 -0.00463 N1 3 0.114331 0.369279 0.128128 11.00000 0.01648 0.01752 = 0.02131 -0.00295 0.00573 -0.00454 C1 1 0.074050 0.455920 0.108944 11.00000 0.02024 0.01498 = 0.01527 -0.00468 0.00294 -0.00379 C2 1 0.030657 0.417517 0.127187 11.00000 0.02465 0.01202 = 0.01302 -0.00314 0.00288 -0.00329 C3 1 -0.008112 0.503613 0.108571 11.00000 0.02528 0.01596 = 0.01534 -0.00469 0.00366 -0.00291 AFIX 43 H3A 2 -0.037756 0.476768 0.119880 11.00000 -1.20000 AFIX 0 C4 1 -0.004062 0.627704 0.073837 11.00000 0.03012 0.01366 = 0.01741 -0.00273 0.00248 -0.00095 AFIX 43 H4A 2 -0.030709 0.686015 0.061399 11.00000 -1.20000 AFIX 0 C5 1 0.038965 0.666115 0.057402 11.00000 0.03309 0.01481 = 0.01772 0.00001 0.00294 -0.00787 AFIX 43 H5A 2 0.041989 0.752024 0.034256 11.00000 -1.20000 AFIX 0 C6 1 0.077809 0.581120 0.074191 11.00000 0.02448 0.01845 = 0.01933 -0.00332 0.00822 -0.00988 AFIX 43 H6A 2 0.107163 0.608398 0.061929 11.00000 -1.20000 AFIX 0 C7 1 0.213261 0.258582 0.144264 11.00000 0.02448 0.01959 = 0.03542 -0.00018 0.01128 -0.00596 C8 1 0.198358 0.371950 0.183278 11.00000 0.01933 0.01873 = 0.02851 -0.00208 0.00493 -0.00583 C9 1 0.231484 0.438415 0.239724 11.00000 0.02260 0.03683 = 0.03766 -0.00895 0.00714 -0.00716 AFIX 43 H9A 2 0.221809 0.516532 0.264226 11.00000 -1.20000 AFIX 0 C10 1 0.276876 0.393021 0.259716 11.00000 0.02360 0.04167 = 0.04072 -0.00497 0.00239 -0.00778 AFIX 43 H10A 2 0.298141 0.435844 0.299349 11.00000 -1.20000 AFIX 0 C11 1 0.291462 0.281876 0.220538 11.00000 0.01616 0.03197 = 0.05372 0.00490 0.00852 -0.00499 AFIX 43 H11A 2 0.323077 0.250243 0.233693 11.00000 -1.20000 AFIX 0 C12 1 0.261107 0.217680 0.163589 11.00000 0.02318 0.01858 = 0.05490 -0.00182 0.01470 -0.00356 AFIX 43 H12A 2 0.272360 0.144900 0.136823 11.00000 -1.20000 AFIX 0 C13 1 0.152103 0.426488 0.165193 11.00000 0.02528 0.01560 = 0.02250 -0.00406 0.01054 -0.00356 AFIX 43 H13A 2 0.148283 0.516727 0.182489 11.00000 -1.20000 AFIX 0 C14 1 -0.034385 0.236333 0.183507 11.00000 0.02254 0.01015 = 0.01996 0.00023 0.00719 -0.00034 C15 1 -0.069746 0.199102 0.123265 11.00000 0.02424 0.01728 = 0.01827 -0.00112 0.00556 -0.00366 AFIX 43 H15A 2 -0.061618 0.174282 0.076311 11.00000 -1.20000 AFIX 0 C16 1 -0.116540 0.198154 0.131565 11.00000 0.02563 0.01909 = 0.02312 -0.00253 0.00161 -0.00485 AFIX 43 H16A 2 -0.140450 0.173599 0.090159 11.00000 -1.20000 AFIX 0 C17 1 -0.128729 0.232973 0.200228 11.00000 0.02312 0.01485 = 0.02994 0.00273 0.00886 -0.00119 AFIX 43 H17A 2 -0.160920 0.232505 0.205738 11.00000 -1.20000 AFIX 0 C18 1 -0.093575 0.268639 0.261092 11.00000 0.02888 0.01442 = 0.01970 0.00533 0.00983 0.00344 AFIX 43 H18A 2 -0.101860 0.291165 0.308260 11.00000 -1.20000 AFIX 0 C19 1 -0.046624 0.271339 0.253020 11.00000 0.02443 0.01249 = 0.01731 0.00083 0.00517 -0.00195 AFIX 43 H19A 2 -0.022802 0.296779 0.294362 11.00000 -1.20000 AFIX 0 C20 1 0.065100 0.244582 0.257786 11.00000 0.01867 0.01511 = 0.01582 -0.00018 0.00424 -0.00219 C21 1 0.088016 0.122493 0.280149 11.00000 0.02353 0.01509 = 0.02281 -0.00336 0.00814 -0.00027 AFIX 43 H21A 2 0.083316 0.045246 0.247771 11.00000 -1.20000 AFIX 0 C22 1 0.117766 0.113278 0.349737 11.00000 0.02127 0.01869 = 0.02827 0.00329 0.00670 0.00344 AFIX 43 H22A 2 0.133493 0.029822 0.364884 11.00000 -1.20000 AFIX 0 C23 1 0.124493 0.224788 0.396751 11.00000 0.02320 0.02717 = 0.02039 0.00330 0.00308 0.00035 AFIX 43 H23A 2 0.144578 0.217708 0.444604 11.00000 -1.20000 AFIX 0 C24 1 0.102089 0.347963 0.374743 11.00000 0.02779 0.02066 = 0.02059 -0.00614 0.00126 -0.00256 AFIX 43 H24A 2 0.107036 0.424687 0.407480 11.00000 -1.20000 AFIX 0 C25 1 0.072520 0.359014 0.305050 11.00000 0.02704 0.01294 = 0.02310 -0.00055 0.00427 0.00047 AFIX 43 H25A 2 0.057480 0.443298 0.289586 11.00000 -1.20000 AFIX 0 PD1A 7 0.371924 0.076644 0.390098 11.00000 0.02197 0.02511 = 0.02435 -0.00391 0.00253 0.00057 CL1A 8 0.362771 0.291674 0.435504 11.00000 0.03257 0.03579 = 0.05481 -0.02319 0.00930 0.00013 P1A 5 0.471133 -0.006716 0.337840 11.00000 0.02308 0.01945 = 0.02218 0.00036 0.00235 0.00053 S1A 6 0.450623 0.137686 0.403936 11.00000 0.02443 0.02600 = 0.02864 -0.00803 0.00237 -0.00083 O2A 4 0.301888 0.057739 0.377372 11.00000 0.02266 0.03758 = 0.04135 -0.00575 0.00557 -0.00043 N1A 3 0.375936 -0.118786 0.352010 11.00000 0.02263 0.02099 = 0.01969 0.00148 0.00023 -0.00001 C1A 1 0.414019 -0.209281 0.377626 11.00000 0.02565 0.02511 = 0.01354 -0.00024 0.00005 0.00136 C2A 1 0.460603 -0.172857 0.373267 11.00000 0.02557 0.02537 = 0.01503 0.00014 0.00083 0.00156 C3A 1 0.497403 -0.265515 0.395339 11.00000 0.02162 0.02929 = 0.01690 0.00025 0.00013 0.00344 AFIX 43 H3AA 2 0.528968 -0.240299 0.393038 11.00000 -1.20000 AFIX 0 C4A 1 0.487758 -0.394450 0.420629 11.00000 0.03266 0.02366 = 0.01810 0.00385 -0.00147 0.00585 AFIX 43 H4AA 2 0.512620 -0.458524 0.434228 11.00000 -1.20000 AFIX 0 C5A 1 0.441854 -0.429936 0.426087 11.00000 0.03314 0.02370 = 0.02007 0.00516 0.00096 -0.00198 AFIX 43 H5AA 2 0.435453 -0.518151 0.443730 11.00000 -1.20000 AFIX 0 C6A 1 0.404900 -0.336599 0.405763 11.00000 0.02754 0.02522 = 0.02306 0.00141 0.00087 -0.00389 AFIX 43 H6AA 2 0.373699 -0.360271 0.411201 11.00000 -1.20000 AFIX 0 C7A 1 0.277134 -0.008115 0.320156 11.00000 0.02446 0.02904 = 0.03644 0.00895 0.00355 -0.00216 C8A 1 0.295170 -0.114954 0.281357 11.00000 0.02304 0.02757 = 0.02983 0.00389 0.00209 -0.00077 C9A 1 0.264795 -0.178444 0.219547 11.00000 0.03027 0.03419 = 0.03476 0.00101 -0.00517 -0.00285 AFIX 43 H9AA 2 0.276818 -0.251571 0.194005 11.00000 -1.20000 AFIX 0 C10A 1 0.219293 -0.138193 0.195843 11.00000 0.03468 0.03841 = 0.03730 0.00793 -0.00606 -0.00298 AFIX 43 H10B 2 0.200038 -0.179494 0.153399 11.00000 -1.20000 AFIX 0 C11A 1 0.201794 -0.033446 0.236330 11.00000 0.01512 0.03776 = 0.05830 0.02032 -0.00094 -0.00469 AFIX 43 H11B 2 0.170026 -0.004370 0.220968 11.00000 -1.20000 AFIX 0 C12A 1 0.229028 0.027866 0.297073 11.00000 0.02084 0.03475 = 0.05054 0.00804 0.00811 0.00047 AFIX 43 H12B 2 0.215518 0.095699 0.324284 11.00000 -1.20000 AFIX 0 C13A 1 0.340188 -0.171638 0.305545 11.00000 0.03191 0.01985 = 0.02575 0.00379 0.00429 0.00147 AFIX 43 H13B 2 0.345347 -0.259131 0.285757 11.00000 -1.20000 AFIX 0 C14A 1 0.533302 0.006119 0.338204 11.00000 0.02645 0.01653 = 0.02609 0.00219 0.00576 0.00139 C15A 1 0.564285 0.024505 0.407064 11.00000 0.02662 0.03133 = 0.03060 -0.00055 0.00729 -0.00272 AFIX 43 H15B 2 0.552147 0.035429 0.452306 11.00000 -1.20000 AFIX 0 C16A 1 0.612540 0.026717 0.409037 11.00000 0.02853 0.03535 = 0.03683 -0.00339 0.00324 -0.00325 AFIX 43 H16B 2 0.633454 0.039033 0.455754 11.00000 -1.20000 AFIX 0 C17A 1 0.630541 0.011101 0.343382 11.00000 0.02786 0.02352 = 0.04758 0.00640 0.01200 0.00100 AFIX 43 H17B 2 0.663705 0.012445 0.345058 11.00000 -1.20000 AFIX 0 C18A 1 0.599911 -0.006568 0.274930 11.00000 0.03766 0.02079 = 0.03612 0.00674 0.01399 0.00595 AFIX 43 H18B 2 0.612226 -0.016904 0.229812 11.00000 -1.20000 AFIX 0 C19A 1 0.551891 -0.009136 0.272294 11.00000 0.03264 0.02395 = 0.02717 0.00790 0.00686 0.00839 AFIX 43 H19B 2 0.531216 -0.021366 0.225339 11.00000 -1.20000 AFIX 0 C20A 1 0.439306 -0.000252 0.241960 11.00000 0.02146 0.02037 = 0.02217 0.00455 0.00566 0.00096 C21A 1 0.416080 0.118294 0.214334 11.00000 0.02445 0.01927 = 0.03151 0.00220 0.00641 0.00246 AFIX 43 H21B 2 0.418076 0.197666 0.245053 11.00000 -1.20000 AFIX 0 C22A 1 0.389975 0.120708 0.141877 11.00000 0.02619 0.03158 = 0.03228 0.01159 0.00470 0.00445 AFIX 43 H22B 2 0.374047 0.201877 0.122854 11.00000 -1.20000 AFIX 0 C23A 1 0.387040 0.005662 0.097284 11.00000 0.03225 0.04286 = 0.02575 0.00591 0.00050 -0.00711 AFIX 43 H23B 2 0.368863 0.007664 0.047741 11.00000 -1.20000 AFIX 0 C24A 1 0.410317 -0.112361 0.124105 11.00000 0.05690 0.02385 = 0.02369 -0.00029 0.00505 -0.00592 AFIX 43 H24B 2 0.408369 -0.191039 0.092859 11.00000 -1.20000 AFIX 0 C25A 1 0.436636 -0.116444 0.196792 11.00000 0.05231 0.01712 = 0.02374 0.00342 0.00469 0.00049 AFIX 43 H25B 2 0.452645 -0.197691 0.215480 11.00000 -1.20000 AFIX 0 PART 1 C2S 1 0.211480 -0.469247 0.009860 21.00000 0.08226 C3S 1 0.238128 0.080713 -0.051248 21.00000 0.05690 AFIX 33 H3SC 2 0.257125 0.159335 -0.061272 21.00000 -1.20000 H3SA 2 0.230160 0.089626 -0.000887 21.00000 -1.20000 H3SB 2 0.209034 0.077350 -0.089067 21.00000 -1.20000 AFIX 0 C4S 1 0.264707 -0.043136 -0.054954 21.00000 0.05790 N2S 3 0.286960 -0.139212 -0.053825 21.00000 0.08722 N1S 3 0.175730 -0.419262 -0.001201 21.00000 0.05700 C1S 1 0.260066 -0.464593 0.027372 21.00000 0.07713 AFIX 33 H1SA 2 0.272769 -0.557533 0.028086 21.00000 -1.50000 H1SB 2 0.269799 -0.422621 0.077110 21.00000 -1.50000 H1SC 2 0.272184 -0.410314 -0.010626 21.00000 -1.50000 AFIX 0 PART 2 C1X 1 0.242982 -0.563189 0.014553 -21.00000 0.03164 AFIX 33 H1XA 2 0.222834 -0.642492 -0.001208 -21.00000 -1.50000 H1XB 2 0.260560 -0.577994 0.065776 -21.00000 -1.50000 H1XC 2 0.265230 -0.550924 -0.020095 -21.00000 -1.50000 AFIX 0 N2X 3 0.234286 -0.003142 -0.061960 -21.00000 0.06631 N1X 3 0.211057 -0.278047 0.025096 -21.00000 0.07279 C3X 1 0.292672 -0.219528 0.023405 -21.00000 0.07284 AFIX 33 H3XA 2 0.319956 -0.235146 -0.001028 -21.00000 -1.50000 H3XB 2 0.275445 -0.305420 0.025247 -21.00000 -1.50000 H3XC 2 0.303537 -0.185851 0.074812 -21.00000 -1.50000 AFIX 0 C4X 1 0.261935 -0.119884 -0.018922 -21.00000 0.17836 C2X 1 0.211318 -0.431495 0.013244 -21.00000 0.02106 PART 0 HKLF 4 REM a in P2(1)/c REM R1 = 0.0490 for 9256 Fo > 4sig(Fo) and 0.0837 for all 13245 data REM 608 parameters refined using 0 restraints END WGHT 0.0436 0.7035 REM Highest difference peak 1.186, deepest hole -0.745, 1-sigma level 0.116 Q1 1 0.2237 -0.5451 0.0119 11.00000 0.05 1.19 Q2 1 0.2417 -0.1171 0.0167 11.00000 0.05 0.96 Q3 1 0.2538 -0.6283 -0.0016 11.00000 0.05 0.93 Q4 1 0.2453 -0.3857 -0.0210 11.00000 0.05 0.87 Q5 1 0.2337 -0.2117 -0.0222 11.00000 0.05 0.82 Q6 1 0.2672 -0.0712 -0.0293 11.00000 0.05 0.82 Q7 1 0.2332 -0.0382 -0.0774 11.00000 0.05 0.80 Q8 1 0.2947 -0.2126 -0.0193 11.00000 0.05 0.79 Q9 1 0.2818 -0.3044 0.0506 11.00000 0.05 0.76 Q10 1 0.2870 -0.1156 -0.0844 11.00000 0.05 0.74 Q11 1 0.2926 -0.1823 0.0471 11.00000 0.05 0.73 Q12 1 0.3966 0.0354 0.4027 11.00000 0.05 0.72 Q13 1 0.1227 0.1442 0.1405 11.00000 0.05 0.70 Q14 1 0.2400 0.0258 -0.0253 11.00000 0.05 0.70 Q15 1 0.2428 0.1331 -0.0603 11.00000 0.05 0.69 Q16 1 0.2591 -0.3200 -0.0002 11.00000 0.05 0.69 Q17 1 0.1355 0.1179 0.1093 11.00000 0.05 0.69 Q18 1 0.3766 0.0977 0.4398 11.00000 0.05 0.66 Q19 1 0.2574 -0.5417 0.0337 11.00000 0.05 0.63 Q20 1 0.0924 0.1229 0.0818 11.00000 0.05 0.61 ; _[local]_cod_data_source_file ICA-2013-404-167-174-4.cif _[local]_cod_data_source_block 3b _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_database_code 1517765 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.116195(10) 0.17096(3) 0.092628(15) 0.01697(7) Uani 1 1 d . . . Cl1 Cl 0.12218(3) -0.04993(9) 0.05160(5) 0.02057(19) Uani 1 1 d . . . P1 P 0.02529(3) 0.25218(9) 0.16816(5) 0.01551(19) Uani 1 1 d . . . S1 S 0.03917(3) 0.10833(9) 0.09589(5) 0.01875(19) Uani 1 1 d . . . O2 O 0.18528(10) 0.1928(3) 0.09048(15) 0.0270(6) Uani 1 1 d . . . N1 N 0.11433(11) 0.3692(3) 0.12812(16) 0.0182(6) Uani 1 1 d . . . C1 C 0.07405(13) 0.4559(4) 0.10892(18) 0.0169(7) Uani 1 1 d . . . C2 C 0.03066(13) 0.4175(4) 0.12719(18) 0.0167(7) Uani 1 1 d . . . C3 C -0.00812(14) 0.5036(4) 0.10857(18) 0.0188(8) Uani 1 1 d . . . H3A H -0.0378 0.4767 0.1199 0.023 Uiso 1 1 calc R . . C4 C -0.00407(15) 0.6277(4) 0.07384(19) 0.0207(8) Uani 1 1 d . . . H4A H -0.0307 0.6860 0.0614 0.025 Uiso 1 1 calc R . . C5 C 0.03896(14) 0.6662(4) 0.05737(19) 0.0221(8) Uani 1 1 d . . . H5A H 0.0420 0.7521 0.0342 0.027 Uiso 1 1 calc R . . C6 C 0.07781(14) 0.5812(4) 0.07419(19) 0.0202(8) Uani 1 1 d . . . H6A H 0.1072 0.6085 0.0620 0.024 Uiso 1 1 calc R . . C7 C 0.21326(14) 0.2586(4) 0.1443(2) 0.0258(9) Uani 1 1 d . . . C8 C 0.19837(14) 0.3720(4) 0.1833(2) 0.0222(8) Uani 1 1 d . . . C9 C 0.23149(15) 0.4384(5) 0.2397(2) 0.0322(10) Uani 1 1 d . . . H9A H 0.2218 0.5165 0.2642 0.039 Uiso 1 1 calc R . . C10 C 0.27688(16) 0.3931(5) 0.2597(2) 0.0358(11) Uani 1 1 d . . . H10A H 0.2981 0.4359 0.2994 0.043 Uiso 1 1 calc R . . C11 C 0.29148(15) 0.2819(5) 0.2205(3) 0.0337(10) Uani 1 1 d . . . H11A H 0.3231 0.2503 0.2337 0.040 Uiso 1 1 calc R . . C12 C 0.26110(15) 0.2177(4) 0.1635(3) 0.0312(10) Uani 1 1 d . . . H12A H 0.2723 0.1449 0.1368 0.037 Uiso 1 1 calc R . . C13 C 0.15211(14) 0.4265(4) 0.16520(19) 0.0203(8) Uani 1 1 d . . . H13A H 0.1483 0.5167 0.1825 0.024 Uiso 1 1 calc R . . C14 C -0.03439(13) 0.2363(4) 0.18351(19) 0.0172(7) Uani 1 1 d . . . C15 C -0.06976(14) 0.1991(4) 0.12327(19) 0.0198(8) Uani 1 1 d . . . H15A H -0.0616 0.1743 0.0763 0.024 Uiso 1 1 calc R . . C16 C -0.11654(14) 0.1981(4) 0.1316(2) 0.0230(8) Uani 1 1 d . . . H16A H -0.1405 0.1736 0.0901 0.028 Uiso 1 1 calc R . . C17 C -0.12874(14) 0.2329(4) 0.2002(2) 0.0221(8) Uani 1 1 d . . . H17A H -0.1609 0.2324 0.2058 0.027 Uiso 1 1 calc R . . C18 C -0.09357(14) 0.2687(4) 0.2611(2) 0.0204(8) Uani 1 1 d . . . H18A H -0.1019 0.2912 0.3083 0.024 Uiso 1 1 calc R . . C19 C -0.04662(13) 0.2713(4) 0.25303(19) 0.0179(7) Uani 1 1 d . . . H19A H -0.0228 0.2968 0.2944 0.021 Uiso 1 1 calc R . . C20 C 0.06509(13) 0.2446(4) 0.25779(18) 0.0164(7) Uani 1 1 d . . . C21 C 0.08801(14) 0.1224(4) 0.2801(2) 0.0200(8) Uani 1 1 d . . . H21A H 0.0833 0.0452 0.2478 0.024 Uiso 1 1 calc R . . C22 C 0.11778(14) 0.1132(4) 0.3497(2) 0.0225(8) Uani 1 1 d . . . H22A H 0.1335 0.0298 0.3649 0.027 Uiso 1 1 calc R . . C23 C 0.12449(14) 0.2248(4) 0.3967(2) 0.0237(8) Uani 1 1 d . . . H23A H 0.1446 0.2177 0.4446 0.028 Uiso 1 1 calc R . . C24 C 0.10209(14) 0.3480(4) 0.3747(2) 0.0234(8) Uani 1 1 d . . . H24A H 0.1070 0.4247 0.4075 0.028 Uiso 1 1 calc R . . C25 C 0.07252(14) 0.3591(4) 0.3050(2) 0.0211(8) Uani 1 1 d . . . H25A H 0.0575 0.4433 0.2896 0.025 Uiso 1 1 calc R . . Pd1A Pd 0.371924(11) 0.07665(3) 0.390098(16) 0.02400(8) Uani 1 1 d . . . Cl1A Cl 0.36277(4) 0.29167(12) 0.43550(7) 0.0409(3) Uani 1 1 d . . . P1A P 0.47113(4) -0.00671(10) 0.33784(5) 0.0218(2) Uani 1 1 d . . . S1A S 0.45062(4) 0.13769(11) 0.40393(5) 0.0266(2) Uani 1 1 d . . . O2A O 0.30189(10) 0.0578(3) 0.37736(16) 0.0339(7) Uani 1 1 d . . . N1A N 0.37593(12) -0.1188(3) 0.35200(16) 0.0216(7) Uani 1 1 d . . . C1A C 0.41401(14) -0.2093(4) 0.37762(19) 0.0219(8) Uani 1 1 d . . . C2A C 0.46060(14) -0.1729(4) 0.37327(19) 0.0224(8) Uani 1 1 d . . . C3A C 0.49741(14) -0.2655(4) 0.39533(19) 0.0231(8) Uani 1 1 d . . . H3AA H 0.5290 -0.2403 0.3930 0.028 Uiso 1 1 calc R . . C4A C 0.48776(15) -0.3944(4) 0.42062(19) 0.0255(9) Uani 1 1 d . . . H4AA H 0.5126 -0.4585 0.4342 0.031 Uiso 1 1 calc R . . C5A C 0.44186(15) -0.4300(4) 0.4261(2) 0.0262(9) Uani 1 1 d . . . H5AA H 0.4355 -0.5182 0.4438 0.031 Uiso 1 1 calc R . . C6A C 0.40489(15) -0.3366(4) 0.4058(2) 0.0258(9) Uani 1 1 d . . . H6AA H 0.3737 -0.3603 0.4112 0.031 Uiso 1 1 calc R . . C7A C 0.27714(15) -0.0081(5) 0.3202(2) 0.0302(9) Uani 1 1 d . . . C8A C 0.29518(15) -0.1150(4) 0.2814(2) 0.0272(9) Uani 1 1 d . . . C9A C 0.26481(16) -0.1785(5) 0.2195(2) 0.0345(10) Uani 1 1 d . . . H9AA H 0.2768 -0.2516 0.1940 0.041 Uiso 1 1 calc R . . C10A C 0.21930(17) -0.1382(5) 0.1958(2) 0.0384(11) Uani 1 1 d . . . H10B H 0.2000 -0.1795 0.1534 0.046 Uiso 1 1 calc R . . C11A C 0.20179(16) -0.0335(5) 0.2363(3) 0.0380(11) Uani 1 1 d . . . H11B H 0.1700 -0.0044 0.2210 0.046 Uiso 1 1 calc R . . C12A C 0.22903(15) 0.0279(5) 0.2971(3) 0.0351(10) Uani 1 1 d . . . H12B H 0.2155 0.0957 0.3243 0.042 Uiso 1 1 calc R . . C13A C 0.34019(15) -0.1717(4) 0.3055(2) 0.0259(9) Uani 1 1 d . . . H13B H 0.3454 -0.2591 0.2857 0.031 Uiso 1 1 calc R . . C14A C 0.53330(14) 0.0061(4) 0.3382(2) 0.0229(8) Uani 1 1 d . . . C15A C 0.56428(15) 0.0245(4) 0.4071(2) 0.0293(9) Uani 1 1 d . . . H15B H 0.5521 0.0354 0.4523 0.035 Uiso 1 1 calc R . . C16A C 0.61254(16) 0.0267(5) 0.4090(2) 0.0339(10) Uani 1 1 d . . . H16B H 0.6335 0.0391 0.4557 0.041 Uiso 1 1 calc R . . C17A C 0.63055(16) 0.0111(4) 0.3434(2) 0.0324(10) Uani 1 1 d . . . H17B H 0.6637 0.0124 0.3451 0.039 Uiso 1 1 calc R . . C18A C 0.59991(16) -0.0066(4) 0.2749(2) 0.0306(10) Uani 1 1 d . . . H18B H 0.6122 -0.0169 0.2298 0.037 Uiso 1 1 calc R . . C19A C 0.55189(15) -0.0091(4) 0.2723(2) 0.0278(9) Uani 1 1 d . . . H19B H 0.5312 -0.0214 0.2253 0.033 Uiso 1 1 calc R . . C20A C 0.43932(14) -0.0002(4) 0.2419(2) 0.0211(8) Uani 1 1 d . . . C21A C 0.41610(14) 0.1183(4) 0.2143(2) 0.0250(9) Uani 1 1 d . . . H21B H 0.4181 0.1977 0.2451 0.030 Uiso 1 1 calc R . . C22A C 0.38997(15) 0.1207(4) 0.1419(2) 0.0301(10) Uani 1 1 d . . . H22B H 0.3740 0.2019 0.1229 0.036 Uiso 1 1 calc R . . C23A C 0.38704(16) 0.0057(5) 0.0973(2) 0.0343(10) Uani 1 1 d . . . H23B H 0.3689 0.0077 0.0477 0.041 Uiso 1 1 calc R . . C24A C 0.41033(18) -0.1124(4) 0.1241(2) 0.0351(11) Uani 1 1 d . . . H24B H 0.4084 -0.1910 0.0928 0.042 Uiso 1 1 calc R . . C25A C 0.43663(17) -0.1165(4) 0.1968(2) 0.0314(10) Uani 1 1 d . . . H25B H 0.4526 -0.1977 0.2155 0.038 Uiso 1 1 calc R . . C2S C 0.2115(6) -0.4692(15) 0.0099(8) 0.083(5) Uiso 0.658(6) 1 d P A 1 C3S C 0.2381(3) 0.0806(10) -0.0513(5) 0.057(2) Uiso 0.658(6) 1 d P A 1 H3SC H 0.2570 0.1593 -0.0614 0.068 Uiso 0.658(6) 1 calc PR A 1 H3SA H 0.2300 0.0896 -0.0010 0.068 Uiso 0.658(6) 1 calc PR A 1 H3SB H 0.2090 0.0770 -0.0892 0.068 Uiso 0.658(6) 1 calc PR A 1 C4S C 0.2647(4) -0.0431(11) -0.0549(5) 0.058(2) Uiso 0.658(6) 1 d P A 1 N2S N 0.2870(4) -0.1391(11) -0.0538(5) 0.088(3) Uiso 0.658(6) 1 d P A 1 N1S N 0.1757(3) -0.4192(8) -0.0012(4) 0.057(2) Uiso 0.658(6) 1 d P A 1 C1S C 0.2601(4) -0.4647(12) 0.0274(6) 0.077(3) Uiso 0.658(6) 1 d P A 1 H1SA H 0.2728 -0.5576 0.0281 0.115 Uiso 0.658(6) 1 calc PR A 1 H1SB H 0.2699 -0.4227 0.0772 0.115 Uiso 0.658(6) 1 calc PR A 1 H1SC H 0.2722 -0.4104 -0.0106 0.115 Uiso 0.658(6) 1 calc PR A 1 C1X C 0.2429(5) -0.5630(14) 0.0146(7) 0.032(3) Uiso 0.342(6) 1 d P A 2 H1XA H 0.2228 -0.6424 -0.0012 0.048 Uiso 0.342(6) 1 calc PR A 2 H1XB H 0.2605 -0.5778 0.0658 0.048 Uiso 0.342(6) 1 calc PR A 2 H1XC H 0.2652 -0.5508 -0.0200 0.048 Uiso 0.342(6) 1 calc PR A 2 N2X N 0.2343(6) -0.0035(19) -0.0621(8) 0.066(4) Uiso 0.342(6) 1 d P A 2 N1X N 0.2110(6) -0.2780(17) 0.0252(8) 0.071(5) Uiso 0.342(6) 1 d P A 2 C3X C 0.2927(7) -0.219(2) 0.0236(10) 0.073(6) Uiso 0.342(6) 1 d P A 2 H3XA H 0.3200 -0.2348 -0.0008 0.109 Uiso 0.342(6) 1 calc PR A 2 H3XB H 0.2756 -0.3053 0.0258 0.109 Uiso 0.342(6) 1 calc PR A 2 H3XC H 0.3036 -0.1849 0.0749 0.109 Uiso 0.342(6) 1 calc PR A 2 C4X C 0.2619(16) -0.121(5) -0.019(3) 0.179(16) Uiso 0.342(6) 1 d P A 2 C2X C 0.2113(5) -0.4317(17) 0.0131(8) 0.021(3) Uiso 0.342(6) 1 d P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.01932(15) 0.01417(14) 0.01810(13) -0.00355(10) 0.00525(10) -0.00241(11) Cl1 0.0230(5) 0.0167(4) 0.0211(4) -0.0050(3) 0.0014(3) 0.0002(4) P1 0.0189(5) 0.0121(4) 0.0159(4) -0.0015(3) 0.0044(3) -0.0025(4) S1 0.0213(5) 0.0144(5) 0.0213(4) -0.0058(3) 0.0060(4) -0.0037(4) O2 0.0233(16) 0.0234(15) 0.0369(15) -0.0104(12) 0.0122(12) -0.0046(12) N1 0.0165(17) 0.0175(16) 0.0214(15) -0.0030(12) 0.0057(12) -0.0045(13) C1 0.020(2) 0.0149(18) 0.0154(16) -0.0046(13) 0.0030(14) -0.0037(14) C2 0.025(2) 0.0120(17) 0.0131(15) -0.0031(13) 0.0028(14) -0.0033(15) C3 0.025(2) 0.0159(18) 0.0152(16) -0.0046(13) 0.0037(14) -0.0029(16) C4 0.030(2) 0.0136(18) 0.0175(17) -0.0027(13) 0.0024(15) -0.0011(16) C5 0.033(2) 0.0148(18) 0.0178(17) 0.0000(14) 0.0029(15) -0.0078(17) C6 0.024(2) 0.0183(19) 0.0194(17) -0.0032(14) 0.0082(15) -0.0098(16) C7 0.025(2) 0.020(2) 0.035(2) -0.0003(16) 0.0113(17) -0.0061(17) C8 0.019(2) 0.0187(19) 0.029(2) -0.0022(15) 0.0048(15) -0.0058(16) C9 0.023(2) 0.037(3) 0.038(2) -0.0091(19) 0.0071(18) -0.0072(19) C10 0.024(2) 0.042(3) 0.041(2) -0.005(2) 0.0023(19) -0.008(2) C11 0.016(2) 0.032(2) 0.054(3) 0.005(2) 0.0086(19) -0.0051(18) C12 0.023(2) 0.019(2) 0.055(3) -0.0018(18) 0.015(2) -0.0035(17) C13 0.025(2) 0.0155(19) 0.0226(18) -0.0040(14) 0.0105(15) -0.0035(16) C14 0.023(2) 0.0103(17) 0.0199(17) 0.0002(13) 0.0072(14) -0.0004(15) C15 0.024(2) 0.0174(19) 0.0183(17) -0.0011(13) 0.0055(15) -0.0036(15) C16 0.026(2) 0.019(2) 0.0230(18) -0.0025(14) 0.0017(16) -0.0048(16) C17 0.023(2) 0.0149(19) 0.030(2) 0.0027(15) 0.0088(16) -0.0012(16) C18 0.029(2) 0.0145(18) 0.0197(17) 0.0053(14) 0.0098(15) 0.0035(16) C19 0.024(2) 0.0124(17) 0.0173(16) 0.0009(13) 0.0052(14) -0.0020(15) C20 0.0187(19) 0.0151(18) 0.0158(16) -0.0002(13) 0.0042(13) -0.0021(15) C21 0.024(2) 0.0150(18) 0.0228(18) -0.0035(14) 0.0081(15) -0.0003(15) C22 0.021(2) 0.019(2) 0.0283(19) 0.0033(15) 0.0066(16) 0.0034(16) C23 0.023(2) 0.027(2) 0.0204(18) 0.0033(15) 0.0030(15) 0.0003(17) C24 0.028(2) 0.021(2) 0.0206(18) -0.0062(14) 0.0011(15) -0.0025(17) C25 0.027(2) 0.0130(19) 0.0229(18) -0.0006(14) 0.0041(15) 0.0004(15) Pd1A 0.02193(17) 0.02509(17) 0.02433(15) -0.00391(12) 0.00250(12) 0.00057(13) Cl1A 0.0325(6) 0.0358(6) 0.0548(7) -0.0232(5) 0.0093(5) 0.0001(5) P1A 0.0230(6) 0.0194(5) 0.0222(5) 0.0003(4) 0.0023(4) 0.0005(4) S1A 0.0244(6) 0.0260(6) 0.0286(5) -0.0080(4) 0.0023(4) -0.0008(4) O2A 0.0226(17) 0.0377(19) 0.0413(17) -0.0057(13) 0.0055(13) -0.0005(14) N1A 0.0227(18) 0.0210(17) 0.0197(15) 0.0015(12) 0.0001(13) 0.0001(14) C1A 0.026(2) 0.025(2) 0.0136(16) -0.0001(14) 0.0001(14) 0.0013(17) C2A 0.025(2) 0.025(2) 0.0151(16) 0.0003(14) 0.0007(14) 0.0015(17) C3A 0.022(2) 0.029(2) 0.0170(17) 0.0002(15) 0.0001(14) 0.0036(17) C4A 0.033(2) 0.024(2) 0.0182(18) 0.0040(15) -0.0015(16) 0.0057(18) C5A 0.033(2) 0.024(2) 0.0202(18) 0.0052(15) 0.0008(16) -0.0019(18) C6A 0.027(2) 0.025(2) 0.0231(19) 0.0013(16) 0.0008(16) -0.0039(18) C7A 0.024(2) 0.029(2) 0.036(2) 0.0087(18) 0.0035(18) -0.0023(19) C8A 0.023(2) 0.028(2) 0.030(2) 0.0040(17) 0.0021(17) -0.0007(18) C9A 0.030(3) 0.034(3) 0.035(2) 0.0010(19) -0.0054(19) -0.003(2) C10A 0.035(3) 0.039(3) 0.037(2) 0.008(2) -0.006(2) -0.003(2) C11A 0.015(2) 0.038(3) 0.058(3) 0.020(2) -0.001(2) -0.0046(19) C12A 0.021(2) 0.035(3) 0.050(3) 0.008(2) 0.008(2) 0.0006(19) C13A 0.032(2) 0.020(2) 0.0260(19) 0.0038(15) 0.0043(17) 0.0015(18) C14A 0.027(2) 0.0166(19) 0.0260(19) 0.0022(15) 0.0058(16) 0.0015(16) C15A 0.027(2) 0.032(2) 0.031(2) -0.0005(17) 0.0071(17) -0.0026(19) C16A 0.028(3) 0.035(3) 0.037(2) -0.0036(19) 0.0032(19) -0.003(2) C17A 0.028(2) 0.024(2) 0.047(3) 0.0064(19) 0.012(2) 0.0011(19) C18A 0.038(3) 0.021(2) 0.036(2) 0.0068(17) 0.0139(19) 0.0060(19) C19A 0.033(2) 0.024(2) 0.027(2) 0.0080(16) 0.0070(17) 0.0085(19) C20A 0.021(2) 0.020(2) 0.0222(18) 0.0045(14) 0.0055(15) 0.0010(16) C21A 0.025(2) 0.019(2) 0.032(2) 0.0023(16) 0.0064(17) 0.0025(17) C22A 0.026(2) 0.032(2) 0.032(2) 0.0116(18) 0.0046(18) 0.0043(19) C23A 0.032(3) 0.043(3) 0.026(2) 0.0060(19) 0.0005(18) -0.007(2) C24A 0.057(3) 0.024(2) 0.024(2) -0.0002(16) 0.005(2) -0.006(2) C25A 0.052(3) 0.017(2) 0.024(2) 0.0033(15) 0.0046(19) 0.001(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O2 Pd1 N1 89.29(11) O2 Pd1 Cl1 87.79(8) N1 Pd1 Cl1 177.04(9) O2 Pd1 S1 170.71(8) N1 Pd1 S1 99.43(9) Cl1 Pd1 S1 83.52(3) C14 P1 C2 107.31(17) C14 P1 C20 109.15(16) C2 P1 C20 108.48(16) C14 P1 S1 110.37(12) C2 P1 S1 108.84(11) C20 P1 S1 112.53(13) P1 S1 Pd1 97.79(5) C7 O2 Pd1 121.0(2) C13 N1 C1 115.9(3) C13 N1 Pd1 120.3(3) C1 N1 Pd1 123.6(2) C6 C1 C2 119.3(3) C6 C1 N1 120.5(3) C2 C1 N1 120.2(3) C3 C2 C1 119.5(3) C3 C2 P1 121.3(3) C1 C2 P1 119.0(3) C4 C3 C2 120.8(4) C4 C3 H3A 119.6 C2 C3 H3A 119.6 C5 C4 C3 119.4(4) C5 C4 H4A 120.3 C3 C4 H4A 120.3 C4 C5 C6 120.7(3) C4 C5 H5A 119.6 C6 C5 H5A 119.6 C5 C6 C1 120.2(3) C5 C6 H6A 119.9 C1 C6 H6A 119.9 O2 C7 C12 118.8(4) O2 C7 C8 123.3(4) C12 C7 C8 117.8(4) C13 C8 C9 118.2(4) C13 C8 C7 122.4(3) C9 C8 C7 119.3(4) C10 C9 C8 121.7(4) C10 C9 H9A 119.1 C8 C9 H9A 119.1 C9 C10 C11 118.6(4) C9 C10 H10A 120.7 C11 C10 H10A 120.7 C12 C11 C10 121.5(4) C12 C11 H11A 119.2 C10 C11 H11A 119.2 C11 C12 C7 120.8(4) C11 C12 H12A 119.6 C7 C12 H12A 119.6 N1 C13 C8 128.4(3) N1 C13 H13A 115.8 C8 C13 H13A 115.8 C15 C14 C19 119.5(3) C15 C14 P1 119.1(3) C19 C14 P1 121.2(3) C16 C15 C14 120.4(3) C16 C15 H15A 119.8 C14 C15 H15A 119.8 C15 C16 C17 120.2(4) C15 C16 H16A 119.9 C17 C16 H16A 119.9 C16 C17 C18 119.8(4) C16 C17 H17A 120.1 C18 C17 H17A 120.1 C19 C18 C17 120.3(3) C19 C18 H18A 119.9 C17 C18 H18A 119.9 C18 C19 C14 119.8(3) C18 C19 H19A 120.1 C14 C19 H19A 120.1 C21 C20 C25 120.0(3) C21 C20 P1 119.1(3) C25 C20 P1 120.9(3) C22 C21 C20 120.0(3) C22 C21 H21A 120.0 C20 C21 H21A 120.0 C23 C22 C21 120.0(4) C23 C22 H22A 120.0 C21 C22 H22A 120.0 C22 C23 C24 120.5(4) C22 C23 H23A 119.8 C24 C23 H23A 119.8 C25 C24 C23 120.1(3) C25 C24 H24A 119.9 C23 C24 H24A 119.9 C24 C25 C20 119.3(3) C24 C25 H25A 120.4 C20 C25 H25A 120.4 O2A Pd1A N1A 89.55(13) O2A Pd1A Cl1A 86.95(9) N1A Pd1A Cl1A 176.10(10) O2A Pd1A S1A 170.33(9) N1A Pd1A S1A 99.45(10) Cl1A Pd1A S1A 84.15(4) C14A P1A C2A 107.18(18) C14A P1A C20A 109.49(17) C2A P1A C20A 106.49(17) C14A P1A S1A 110.48(14) C2A P1A S1A 109.93(13) C20A P1A S1A 113.04(14) P1A S1A Pd1A 98.17(5) C7A O2A Pd1A 121.9(3) C13A N1A C1A 115.6(3) C13A N1A Pd1A 120.0(3) C1A N1A Pd1A 124.2(2) C6A C1A C2A 119.6(4) C6A C1A N1A 119.5(4) C2A C1A N1A 120.8(3) C3A C2A C1A 120.2(4) C3A C2A P1A 121.5(3) C1A C2A P1A 118.4(3) C4A C3A C2A 119.8(4) C4A C3A H3AA 120.1 C2A C3A H3AA 120.1 C5A C4A C3A 120.1(4) C5A C4A H4AA 119.9 C3A C4A H4AA 119.9 C4A C5A C6A 120.4(4) C4A C5A H5AA 119.8 C6A C5A H5AA 119.8 C1A C6A C5A 119.8(4) C1A C6A H6AA 120.1 C5A C6A H6AA 120.1 O2A C7A C8A 124.0(4) O2A C7A C12A 118.1(4) C8A C7A C12A 117.9(4) C13A C8A C7A 122.8(4) C13A C8A C9A 118.0(4) C7A C8A C9A 118.8(4) C10A C9A C8A 122.5(4) C10A C9A H9AA 118.7 C8A C9A H9AA 118.7 C9A C10A C11A 117.6(4) C9A C10A H10B 121.2 C11A C10A H10B 121.2 C12A C11A C10A 122.0(4) C12A C11A H11B 119.0 C10A C11A H11B 119.0 C11A C12A C7A 121.0(4) C11A C12A H12B 119.5 C7A C12A H12B 119.5 N1A C13A C8A 128.0(4) N1A C13A H13B 116.0 C8A C13A H13B 116.0 C19A C14A C15A 119.1(4) C19A C14A P1A 121.7(3) C15A C14A P1A 119.1(3) C16A C15A C14A 119.9(4) C16A C15A H15B 120.0 C14A C15A H15B 120.0 C15A C16A C17A 120.4(4) C15A C16A H16B 119.8 C17A C16A H16B 119.8 C16A C17A C18A 119.8(4) C16A C17A H17B 120.1 C18A C17A H17B 120.1 C19A C18A C17A 120.3(4) C19A C18A H18B 119.9 C17A C18A H18B 119.9 C18A C19A C14A 120.4(4) C18A C19A H19B 119.8 C14A C19A H19B 119.8 C21A C20A C25A 120.2(4) C21A C20A P1A 120.1(3) C25A C20A P1A 119.7(3) C22A C21A C20A 119.8(4) C22A C21A H21B 120.1 C20A C21A H21B 120.1 C23A C22A C21A 120.2(4) C23A C22A H22B 119.9 C21A C22A H22B 119.9 C22A C23A C24A 120.4(4) C22A C23A H23B 119.8 C24A C23A H23B 119.8 C23A C24A C25A 120.1(4) C23A C24A H24B 119.9 C25A C24A H24B 119.9 C24A C25A C20A 119.4(4) C24A C25A H25B 120.3 C20A C25A H25B 120.3 N1S C2S C1S 152.3(15) C4S C3S H3SC 109.5 C4S C3S H3SA 109.5 H3SC C3S H3SA 109.5 C4S C3S H3SB 109.5 H3SC C3S H3SB 109.5 H3SA C3S H3SB 109.5 N2S C4S C3S 176.3(11) C2S C1S H1SA 109.5 C2S C1S H1SB 109.5 H1SA C1S H1SB 109.5 C2S C1S H1SC 109.5 H1SA C1S H1SC 109.5 H1SB C1S H1SC 109.5 C2X C1X H1XA 109.5 C2X C1X H1XB 109.5 H1XA C1X H1XB 109.5 C2X C1X H1XC 109.5 H1XA C1X H1XC 109.5 H1XB C1X H1XC 109.5 C4X C3X H3XA 109.5 C4X C3X H3XB 109.4 H3XA C3X H3XB 109.5 C4X C3X H3XC 109.5 H3XA C3X H3XC 109.5 H3XB C3X H3XC 109.5 C3X C4X N2X 173(4) N1X C2X C1X 145.6(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pd1 O2 2.008(3) Pd1 N1 2.048(3) Pd1 Cl1 2.3025(9) Pd1 S1 2.3120(10) P1 C14 1.796(4) P1 C2 1.798(4) P1 C20 1.805(3) P1 S1 2.0076(12) O2 C7 1.312(5) N1 C13 1.296(5) N1 C1 1.428(5) C1 C6 1.390(5) C1 C2 1.400(5) C2 C3 1.391(5) C3 C4 1.382(5) C3 H3A 0.9500 C4 C5 1.378(5) C4 H4A 0.9500 C5 C6 1.383(5) C5 H5A 0.9500 C6 H6A 0.9500 C7 C12 1.416(6) C7 C8 1.421(5) C8 C13 1.417(5) C8 C9 1.420(5) C9 C10 1.365(6) C9 H9A 0.9500 C10 C11 1.403(6) C10 H10A 0.9500 C11 C12 1.375(6) C11 H11A 0.9500 C12 H12A 0.9500 C13 H13A 0.9500 C14 C15 1.396(5) C14 C19 1.405(5) C15 C16 1.382(5) C15 H15A 0.9500 C16 C17 1.390(5) C16 H16A 0.9500 C17 C18 1.396(5) C17 H17A 0.9500 C18 C19 1.386(5) C18 H18A 0.9500 C19 H19A 0.9500 C20 C21 1.390(5) C20 C25 1.401(5) C21 C22 1.388(5) C21 H21A 0.9500 C22 C23 1.375(5) C22 H22A 0.9500 C23 C24 1.391(5) C23 H23A 0.9500 C24 C25 1.388(5) C24 H24A 0.9500 C25 H25A 0.9500 Pd1A O2A 1.996(3) Pd1A N1A 2.043(3) Pd1A Cl1A 2.2915(11) Pd1A S1A 2.3128(11) P1A C14A 1.793(4) P1A C2A 1.794(4) P1A C20A 1.805(4) P1A S1A 2.0058(14) O2A C7A 1.312(5) N1A C13A 1.310(5) N1A C1A 1.420(5) C1A C6A 1.389(5) C1A C2A 1.404(6) C2A C3A 1.397(5) C3A C4A 1.387(5) C3A H3AA 0.9500 C4A C5A 1.387(6) C4A H4AA 0.9500 C5A C6A 1.400(6) C5A H5AA 0.9500 C6A H6AA 0.9500 C7A C8A 1.409(6) C7A C12A 1.417(6) C8A C13A 1.405(6) C8A C9A 1.428(6) C9A C10A 1.361(6) C9A H9AA 0.9500 C10A C11A 1.405(7) C10A H10B 0.9500 C11A C12A 1.365(6) C11A H11B 0.9500 C12A H12B 0.9500 C13A H13B 0.9500 C14A C19A 1.398(5) C14A C15A 1.403(5) C15A C16A 1.384(6) C15A H15B 0.9500 C16A C17A 1.384(6) C16A H16B 0.9500 C17A C18A 1.392(6) C17A H17B 0.9500 C18A C19A 1.375(6) C18A H18B 0.9500 C19A H19B 0.9500 C20A C21A 1.386(5) C20A C25A 1.393(5) C21A C22A 1.384(5) C21A H21B 0.9500 C22A C23A 1.378(6) C22A H22B 0.9500 C23A C24A 1.379(6) C23A H23B 0.9500 C24A C25A 1.390(6) C24A H24B 0.9500 C25A H25B 0.9500 C2S N1S 1.124(17) C2S C1S 1.379(18) C3S C4S 1.442(14) C3S H3SC 0.9800 C3S H3SA 0.9800 C3S H3SB 0.9800 C4S N2S 1.135(13) C1S H1SA 0.9800 C1S H1SB 0.9800 C1S H1SC 0.9800 C1X C2X 1.57(2) C1X H1XA 0.9800 C1X H1XB 0.9800 C1X H1XC 0.9800 N2X C4X 1.53(5) N1X C2X 1.52(2) C3X C4X 1.43(5) C3X H3XA 0.9800 C3X H3XB 0.9800 C3X H3XC 0.9800 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 C14 P1 S1 Pd1 179.01(12) C2 P1 S1 Pd1 61.48(14) C20 P1 S1 Pd1 -58.79(13) N1 Pd1 S1 P1 -21.45(9) Cl1 Pd1 S1 P1 158.86(5) N1 Pd1 O2 C7 41.4(3) Cl1 Pd1 O2 C7 -139.1(3) O2 Pd1 N1 C13 -26.8(3) S1 Pd1 N1 C13 150.0(3) O2 Pd1 N1 C1 147.6(3) S1 Pd1 N1 C1 -35.6(3) C13 N1 C1 C6 50.1(4) Pd1 N1 C1 C6 -124.5(3) C13 N1 C1 C2 -127.8(3) Pd1 N1 C1 C2 57.7(4) C6 C1 C2 C3 1.6(5) N1 C1 C2 C3 179.5(3) C6 C1 C2 P1 177.2(2) N1 C1 C2 P1 -4.9(4) C14 P1 C2 C3 -4.1(3) C20 P1 C2 C3 -121.9(3) S1 P1 C2 C3 115.4(3) C14 P1 C2 C1 -179.5(3) C20 P1 C2 C1 62.7(3) S1 P1 C2 C1 -60.1(3) C1 C2 C3 C4 -1.4(5) P1 C2 C3 C4 -176.9(3) C2 C3 C4 C5 0.1(5) C3 C4 C5 C6 1.0(5) C4 C5 C6 C1 -0.8(5) C2 C1 C6 C5 -0.5(5) N1 C1 C6 C5 -178.4(3) Pd1 O2 C7 C12 148.4(3) Pd1 O2 C7 C8 -33.3(5) O2 C7 C8 C13 -2.3(6) C12 C7 C8 C13 176.0(4) O2 C7 C8 C9 -178.8(4) C12 C7 C8 C9 -0.4(6) C13 C8 C9 C10 -179.3(4) C7 C8 C9 C10 -2.6(6) C8 C9 C10 C11 3.2(7) C9 C10 C11 C12 -0.7(7) C10 C11 C12 C7 -2.4(7) O2 C7 C12 C11 -178.7(4) C8 C7 C12 C11 2.9(6) C1 N1 C13 C8 -171.2(3) Pd1 N1 C13 C8 3.6(5) C9 C8 C13 N1 -164.5(4) C7 C8 C13 N1 18.9(6) C2 P1 C14 C15 81.4(3) C20 P1 C14 C15 -161.2(3) S1 P1 C14 C15 -37.0(3) C2 P1 C14 C19 -93.3(3) C20 P1 C14 C19 24.1(3) S1 P1 C14 C19 148.3(3) C19 C14 C15 C16 0.7(5) P1 C14 C15 C16 -174.1(3) C14 C15 C16 C17 -0.6(6) C15 C16 C17 C18 -0.2(6) C16 C17 C18 C19 0.9(5) C17 C18 C19 C14 -0.8(5) C15 C14 C19 C18 0.0(5) P1 C14 C19 C18 174.7(3) C14 P1 C20 C21 99.7(3) C2 P1 C20 C21 -143.7(3) S1 P1 C20 C21 -23.2(3) C14 P1 C20 C25 -79.5(3) C2 P1 C20 C25 37.2(3) S1 P1 C20 C25 157.6(3) C25 C20 C21 C22 0.9(6) P1 C20 C21 C22 -178.3(3) C20 C21 C22 C23 0.2(6) C21 C22 C23 C24 -0.8(6) C22 C23 C24 C25 0.3(6) C23 C24 C25 C20 0.8(6) C21 C20 C25 C24 -1.4(6) P1 C20 C25 C24 177.7(3) C14A P1A S1A Pd1A -177.74(13) C2A P1A S1A Pd1A -59.66(14) C20A P1A S1A Pd1A 59.18(15) N1A Pd1A S1A P1A 18.89(10) Cl1A Pd1A S1A P1A -162.63(6) N1A Pd1A O2A C7A -38.4(3) Cl1A Pd1A O2A C7A 143.3(3) O2A Pd1A N1A C13A 27.8(3) S1A Pd1A N1A C13A -148.6(3) O2A Pd1A N1A C1A -146.3(3) S1A Pd1A N1A C1A 37.2(3) C13A N1A C1A C6A -49.2(5) Pd1A N1A C1A C6A 125.2(3) C13A N1A C1A C2A 129.3(4) Pd1A N1A C1A C2A -56.3(4) C6A C1A C2A C3A 1.6(5) N1A C1A C2A C3A -176.9(3) C6A C1A C2A P1A -179.1(3) N1A C1A C2A P1A 2.3(5) C14A P1A C2A C3A 0.1(3) C20A P1A C2A C3A 117.2(3) S1A P1A C2A C3A -120.0(3) C14A P1A C2A C1A -179.1(3) C20A P1A C2A C1A -62.0(3) S1A P1A C2A C1A 60.8(3) C1A C2A C3A C4A 0.9(5) P1A C2A C3A C4A -178.3(3) C2A C3A C4A C5A -1.9(5) C3A C4A C5A C6A 0.4(6) C2A C1A C6A C5A -3.1(5) N1A C1A C6A C5A 175.5(3) C4A C5A C6A C1A 2.1(6) Pd1A O2A C7A C8A 27.3(5) Pd1A O2A C7A C12A -154.4(3) O2A C7A C8A C13A 7.2(7) C12A C7A C8A C13A -171.1(4) O2A C7A C8A C9A -179.6(4) C12A C7A C8A C9A 2.0(6) C13A C8A C9A C10A 174.6(4) C7A C8A C9A C10A 1.1(7) C8A C9A C10A C11A -2.4(7) C9A C10A C11A C12A 0.6(7) C10A C11A C12A C7A 2.6(7) O2A C7A C12A C11A 177.7(4) C8A C7A C12A C11A -3.8(6) C1A N1A C13A C8A 168.3(4) Pd1A N1A C13A C8A -6.3(6) C7A C8A C13A N1A -18.7(7) C9A C8A C13A N1A 168.1(4) C2A P1A C14A C19A 101.8(3) C20A P1A C14A C19A -13.3(4) S1A P1A C14A C19A -138.4(3) C2A P1A C14A C15A -74.7(4) C20A P1A C14A C15A 170.2(3) S1A P1A C14A C15A 45.1(3) C19A C14A C15A C16A -0.3(6) P1A C14A C15A C16A 176.3(3) C14A C15A C16A C17A 0.1(7) C15A C16A C17A C18A 0.2(7) C16A C17A C18A C19A -0.3(6) C17A C18A C19A C14A 0.1(6) C15A C14A C19A C18A 0.2(6) P1A C14A C19A C18A -176.3(3) C14A P1A C20A C21A -103.6(3) C2A P1A C20A C21A 140.8(3) S1A P1A C20A C21A 20.0(4) C14A P1A C20A C25A 79.0(4) C2A P1A C20A C25A -36.6(4) S1A P1A C20A C25A -157.4(3) C25A C20A C21A C22A 0.4(6) P1A C20A C21A C22A -177.1(3) C20A C21A C22A C23A 0.0(6) C21A C22A C23A C24A -0.5(7) C22A C23A C24A C25A 0.6(7) C23A C24A C25A C20A -0.2(7) C21A C20A C25A C24A -0.2(6) P1A C20A C25A C24A 177.2(3) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 3 0 0 575.21 621.87 66.97 o 4 0 0 81433.94 71606.42 1009.35 o 5 0 0 36.12 95.67 71.75 o 6 0 0 75146.19 88751.01 1042.84 o 7 0 0 524.74 492.72 119.59 o 8 0 0 125749.95 137113.69 1525.98 o 9 0 0 8982.69 9060.23 344.42 o 10 0 0 1784.90 2152.64 210.48 o 11 0 0 22016.40 21909.11 554.90 o 12 0 0 260398.66 270558.34 2764.95 o 13 0 0 16504.93 18240.05 550.12 o 14 0 0 7650.50 8557.95 416.18 o 15 0 0 17094.62 17747.33 583.60 o 16 0 0 25764.61 24286.58 693.63 o 17 0 0 3809.58 4678.41 373.12 o 18 0 0 1171.19 1363.34 248.75 o 19 0 0 2586.00 2277.02 301.37 o 20 0 0 33727.90 34638.39 942.38 o 21 0 0 19457.69 19383.34 736.68 o 22 0 0 2364.16 3066.32 373.12 o 23 0 0 12323.17 13279.41 669.71 o 24 0 0 16301.16 16790.60 746.25 o 25 0 0 10141.22 10131.77 621.87 o 26 0 0 6434.88 6582.30 554.90 o 27 0 0 28299.35 28491.40 990.22 o 28 0 0 3978.98 4855.40 516.63 o 29 0 0 1543.63 2468.36 430.53 o 30 0 0 4.30 167.43 296.59 o 31 0 0 6607.65 5611.22 569.25 o 32 0 0 2515.22 2501.85 459.23 o 33 0 0 1589.82 1784.30 430.53 o 34 0 0 3005.60 3324.64 511.85 o 35 0 0 2679.54 2238.75 468.80 o 36 0 0 178.23 588.39 373.12 o 37 0 0 3514.79 4391.39 597.96 o 38 0 0 67.97 -57.40 310.94 o 1 1 0 47467.55 49037.71 422.78 o 2 1 0 15040.47 15762.45 156.99 o 3 1 0 25982.22 28515.59 343.83 o 4 1 0 5479.59 5284.35 246.36 o 5 1 0 15770.11 16935.63 279.84 o 6 1 0 854.31 1729.60 430.53 o 7 1 0 14404.33 15645.19 660.14 o 8 1 0 6739.30 6808.97 291.80 o 9 1 0 24735.07 24167.12 373.21 o 10 1 0 1135.57 1222.96 121.98 o 11 1 0 36995.08 35223.66 501.89 o 12 1 0 31114.63 30570.25 483.39 o 13 1 0 5009.20 4752.86 227.40 o 14 1 0 4671.36 4432.70 236.13 o 15 1 0 18728.99 19662.02 434.41 o 16 1 0 6336.74 5096.33 263.58 o 17 1 0 3924.59 4009.90 380.30 o 18 1 0 702.30 614.37 148.83 o 19 1 0 5361.47 5298.15 322.90 o 20 1 0 11379.33 12133.27 410.89 o 21 1 0 177.65 549.36 212.87 o 22 1 0 54.90 4.89 147.11 o 23 1 0 2980.97 3366.83 279.04 o 24 1 0 18018.13 17077.82 524.26 o 25 1 0 1120.57 1563.04 233.32 o 26 1 0 1790.01 2131.46 265.51 o 27 1 0 403.63 513.81 214.29 o 28 1 0 3814.26 3701.92 336.25 o 29 1 0 328.53 464.43 229.62 o 30 1 0 17.27 443.93 221.54 o 31 1 0 915.98 1099.04 265.51 o 32 1 0 3938.74 4405.16 392.26 o 33 1 0 2037.28 2346.21 330.07 o 34 1 0 7.39 -54.92 221.38 o 35 1 0 168.85 199.20 236.13 o 36 1 0 4104.09 4101.11 407.33 o 37 1 0 99.77 166.81 248.60 o 38 1 0 869.28 828.35 291.87 o 0 2 0 6615.14 6223.53 229.62 o 1 2 0 110571.64 119288.08 927.54 o 2 2 0 1730.44 1459.15 105.95 o 3 2 0 312.21 454.41 39.36 o 4 2 0 1650.12 1334.82 106.19 o 5 2 0 25422.61 28088.52 380.30 o 6 2 0 1303.42 1290.19 102.13 o 7 2 0 1142.59 1496.58 118.24 o 8 2 0 543.61 559.69 133.94 o 9 2 0 3894.68 3100.98 162.78 o 10 2 0 2546.41 2441.02 156.30 o 11 2 0 8862.50 9155.46 277.45 o 12 2 0 1768.72 2097.21 158.01 o 13 2 0 57879.38 61521.54 901.72 o 14 2 0 1431.52 1664.08 208.09 o 15 2 0 1.23 10.91 96.36 o 16 2 0 1932.84 2232.53 236.79 o 17 2 0 2875.05 3525.32 237.59 o 18 2 0 175.43 12.64 112.98 o 19 2 0 2481.86 3170.72 238.31 o 20 2 0 1980.84 2454.83 228.30 o 21 2 0 16934.28 15055.05 463.08 o 22 2 0 522.82 1070.81 194.47 o 23 2 0 1754.13 1888.47 236.49 o 24 2 0 358.25 484.85 180.37 o 25 2 0 418.33 309.23 184.14 o 26 2 0 79.37 116.15 191.35 o 27 2 0 26.77 149.15 187.16 o 28 2 0 2222.19 2403.00 290.90 o 29 2 0 774.69 722.30 231.54 o 30 2 0 2591.85 2631.50 316.25 o 31 2 0 1774.84 1342.88 277.82 o 32 2 0 1200.52 1620.02 297.63 o 33 2 0 1923.97 2469.99 342.72 o 34 2 0 561.04 677.58 271.02 o 35 2 0 157.08 -231.86 232.01 o 36 2 0 418.13 401.40 259.70 o 37 2 0 267.92 391.37 271.74 o 38 2 0 95.00 89.15 251.62 o 1 3 0 6744.65 6657.08 149.55 o 2 3 0 3149.20 3046.16 103.97 o 3 3 0 18661.22 19405.40 337.80 o 4 3 0 8140.26 9271.62 109.72 o 5 3 0 45.26 50.86 71.75 o 6 3 0 20080.87 19089.33 348.61 o 7 3 0 3066.48 2914.76 160.68 o 8 3 0 136.11 190.39 75.60 o 9 3 0 5920.78 5880.30 221.33 o 10 3 0 5668.99 5224.64 215.22 o 11 3 0 557.97 545.34 167.43 o 12 3 0 1803.80 1865.33 157.26 o 13 3 0 2805.82 2370.91 181.81 o 14 3 0 13962.11 13781.68 368.44 o 15 3 0 4587.23 4555.90 375.52 o 16 3 0 2051.24 2386.63 200.22 o 17 3 0 249.76 446.82 132.04 o 18 3 0 11875.33 10626.58 370.93 o 19 3 0 2335.77 2636.73 228.15 o 20 3 0 806.44 638.85 162.26 o 21 3 0 7823.75 7295.35 375.52 o 22 3 0 7633.64 6727.87 352.88 o 23 3 0 16.19 112.14 148.72 o 24 3 0 1161.53 1291.07 224.92 o 25 3 0 2356.42 2816.69 285.45 o 26 3 0 2326.78 2678.81 285.81 o 27 3 0 6553.30 6715.85 409.25 o 28 3 0 170.80 540.44 218.00 o 29 3 0 246.05 620.12 229.72 o 30 3 0 6975.70 6262.79 461.62 o 31 3 0 1119.40 1454.39 282.43 o 32 3 0 254.47 318.77 233.10 o 33 3 0 4011.60 3844.94 383.37 o 34 3 0 33.21 -17.26 234.97 o 35 3 0 0.73 -213.00 216.65 o 36 3 0 1825.21 2096.07 389.87 o 37 3 0 360.44 162.61 456.84 o 0 4 0 35.03 144.19 59.80 o 1 4 0 1156.00 1310.91 93.63 o 2 4 0 179.92 357.95 65.59 o 3 4 0 42.16 39.64 186.56 o 4 4 0 18763.98 18454.29 376.60 o 5 4 0 869.36 859.93 126.77 o 6 4 0 5160.99 5453.25 223.40 o 7 4 0 368.48 311.52 102.85 o 8 4 0 103.41 32.69 119.59 o 9 4 0 708.25 721.38 174.60 o 10 4 0 1666.32 2015.17 167.51 o 11 4 0 509.27 958.44 134.16 o 12 4 0 1564.94 1635.07 166.80 o 13 4 0 2097.10 2487.50 301.37 o 14 4 0 1038.34 1523.65 168.79 o 15 4 0 3503.10 3960.82 437.70 o 16 4 0 3540.59 3715.29 251.14 o 17 4 0 66.66 109.24 112.98 o 18 4 0 5562.32 4974.72 287.42 o 19 4 0 479.90 648.48 161.41 o 20 4 0 1178.70 1412.90 202.87 o 21 4 0 9.68 26.59 129.41 o 22 4 0 723.78 593.72 175.80 o 23 4 0 1764.20 1966.57 247.77 o 24 4 0 6342.50 6548.43 372.03 o 25 4 0 1195.54 1715.71 246.86 o 26 4 0 3973.37 3574.72 361.17 o 27 4 0 7466.45 7399.41 839.53 o 28 4 0 455.33 455.27 216.17 o 29 4 0 1816.25 2031.64 292.83 o 30 4 0 2826.48 2968.12 375.52 o 31 4 0 182.51 220.19 221.38 o 32 4 0 786.59 663.01 265.13 o 33 4 0 179.36 95.11 226.06 o 34 4 0 447.82 713.36 281.21 o 35 4 0 1797.82 1931.67 430.53 o 36 4 0 489.87 270.49 320.50 o 1 5 0 215.71 188.88 75.24 o 2 5 0 62448.37 64858.77 553.63 o 3 5 0 17897.18 19576.32 430.79 o 4 5 0 2321.36 2458.62 521.42 o 5 5 0 17.72 100.29 93.99 o 6 5 0 65633.58 66391.52 863.45 o 7 5 0 5708.81 6000.91 264.22 o 8 5 0 7508.74 7662.08 293.53 o 9 5 0 2733.77 2915.19 205.54 o 10 5 0 17761.33 17748.74 435.22 o 11 5 0 4177.18 4446.58 245.19 o 12 5 0 9359.23 9781.15 343.15 o 13 5 0 286.48 165.17 131.55 o 14 5 0 29748.02 30202.66 810.83 o 15 5 0 18449.12 18263.97 736.68 o 16 5 0 331.37 416.01 145.72 o 17 5 0 5960.64 5933.74 316.02 o 18 5 0 5416.77 5216.53 305.09 o 19 5 0 2222.28 2331.66 239.18 o 20 5 0 439.83 518.04 167.41 o 21 5 0 3493.83 3837.98 297.15 o 22 5 0 6515.79 6843.86 373.23 o 23 5 0 1518.83 1499.24 234.63 o 24 5 0 2002.72 2314.27 269.59 o 25 5 0 646.83 808.01 218.15 o 26 5 0 9061.90 8608.42 449.27 o 27 5 0 5170.27 6325.00 406.75 o 28 5 0 948.51 711.15 234.19 o 29 5 0 7608.30 7139.44 450.80 o 30 5 0 110.20 154.67 209.18 o 31 5 0 490.60 790.97 593.17 o 32 5 0 3.05 -112.03 212.55 o 33 5 0 2725.32 3283.16 392.33 o 34 5 0 1619.69 1509.71 329.68 o 35 5 0 240.25 225.73 358.77 o 0 6 0 0.04 -42.92 47.84 o 1 6 0 198.45 220.09 43.89 o 2 6 0 477.43 305.70 71.27 o 3 6 0 32839.54 31887.80 832.35 o 4 6 0 561.55 606.48 255.93 o 5 6 0 18754.18 19134.59 641.01 o 6 6 0 3942.37 3848.07 246.30 o 7 6 0 11589.87 11233.69 368.99 o 8 6 0 96.51 26.79 200.91 o 9 6 0 31546.37 30126.75 599.25 o 10 6 0 3333.97 3311.87 234.97 o 11 6 0 249.49 172.47 203.31 o 12 6 0 112.81 563.23 137.92 o 13 6 0 3598.62 3569.79 260.67 o 14 6 0 9795.84 10215.29 420.96 o 15 6 0 22694.00 23072.17 572.80 o 16 6 0 264.26 484.71 155.49 o 17 6 0 22916.63 22822.78 899.33 o 18 6 0 13965.53 14167.85 477.43 o 19 6 0 9.85 -45.44 131.92 o 20 6 0 2348.43 2545.19 266.20 o 21 6 0 2048.60 2373.53 337.25 o 22 6 0 4502.04 4322.00 328.96 o 23 6 0 689.64 420.11 191.09 o 24 6 0 3119.08 3280.89 317.47 o 25 6 0 3828.63 4071.41 350.57 o 26 6 0 6160.74 6572.73 414.57 o 27 6 0 26.92 3.60 183.21 o 28 6 0 1714.16 1620.17 290.84 o 29 6 0 2129.50 1957.96 312.54 o 30 6 0 3469.21 4007.24 395.58 o 31 6 0 305.97 353.99 253.53 o 32 6 0 1613.06 1800.53 341.44 o 33 6 0 6.12 -22.54 239.02 o 34 6 0 2024.27 1878.55 361.17 o 1 7 0 82.67 70.76 70.02 o 2 7 0 4061.38 4086.37 168.50 o 3 7 0 5.65 12.98 70.71 o 4 7 0 58.66 -72.65 353.99 o 5 7 0 7749.07 7133.04 332.14 o 6 7 0 12415.78 11283.89 401.46 o 7 7 0 8695.35 7867.69 351.01 o 8 7 0 4951.54 4495.91 282.24 o 9 7 0 4114.24 4211.71 361.17 o 10 7 0 346.39 452.40 165.04 o 11 7 0 47.86 188.95 131.92 o 12 7 0 2.40 -174.05 108.96 o 13 7 0 0.88 90.51 126.54 o 14 7 0 270.69 202.14 153.08 o 15 7 0 1951.88 2245.91 676.89 o 16 7 0 7491.91 7031.27 497.50 o 17 7 0 67.97 -30.02 144.79 o 18 7 0 2042.92 2329.64 392.26 o 19 7 0 2813.33 3159.77 447.27 o 20 7 0 852.27 978.94 208.41 o 21 7 0 2715.05 2904.81 292.73 o 22 7 0 0.68 -75.79 152.10 o 23 7 0 292.56 273.95 188.95 o 24 7 0 505.82 501.31 216.17 o 25 7 0 209.43 128.55 193.05 o 26 7 0 9.11 412.67 210.48 o 27 7 0 799.89 663.81 237.02 o 28 7 0 2351.02 2767.45 347.62 o 29 7 0 2114.10 2451.11 353.99 o 30 7 0 11.12 99.69 509.46 o 31 7 0 8.40 -205.19 221.07 o 32 7 0 394.52 404.52 361.17 o 0 8 0 303.91 296.59 210.48 o 1 8 0 791.10 806.04 95.76 o 2 8 0 13475.51 13217.82 294.52 o 3 8 0 143.24 169.12 86.57 o 4 8 0 31277.28 31671.50 515.03 o 5 8 0 2848.92 2682.27 170.06 o 6 8 0 103.48 219.23 138.56 o 7 8 0 1404.41 1740.40 226.80 o 8 8 0 11368.45 10949.88 431.98 o 9 8 0 314.79 435.91 160.68 o 10 8 0 68.78 107.19 143.51 o 11 8 0 408.72 278.23 150.26 o 12 8 0 1271.93 1347.28 282.24 o 13 8 0 1561.08 1704.58 232.89 o 14 8 0 67.93 -115.52 136.71 o 15 8 0 1189.44 1202.34 219.99 o 16 8 0 13293.46 13370.31 1100.24 o 17 8 0 4355.92 4339.73 341.01 o 18 8 0 382.97 838.89 272.67 o 19 8 0 2619.86 2477.93 449.66 o 20 8 0 2298.22 2953.87 310.31 o 21 8 0 1517.18 1930.90 278.08 o 22 8 0 218.78 457.36 217.66 o 23 8 0 2553.55 2483.22 315.60 o 24 8 0 992.46 869.56 247.12 o 25 8 0 418.98 769.51 263.10 o 26 8 0 845.27 550.31 251.85 o 27 8 0 2995.55 3388.85 382.03 o 28 8 0 1105.81 1542.48 495.11 o 29 8 0 1170.11 1359.01 304.37 o 30 8 0 471.16 636.23 401.83 o 1 9 0 3633.76 3197.48 404.22 o 2 9 0 4202.95 3816.57 595.56 o 3 9 0 86.23 254.56 251.14 o 4 9 0 0.39 -24.87 135.18 o 5 9 0 11462.51 12464.17 488.35 o 6 9 0 2518.60 2856.94 296.59 o 7 9 0 3870.90 3525.99 213.46 o 8 9 0 1.67 -31.52 98.75 o 9 9 0 6099.48 6140.64 371.20 o 10 9 0 3442.94 3320.51 310.57 o 11 9 0 3069.65 3804.37 387.48 o 12 9 0 199.42 117.36 193.74 o 13 9 0 3358.66 3284.48 310.18 o 14 9 0 103.40 -40.40 212.87 o 15 9 0 2098.91 1910.32 270.93 o 16 9 0 6654.60 6461.42 406.40 o 17 9 0 1383.05 1857.09 276.47 o 18 9 0 6362.57 5724.61 404.24 o 19 9 0 20.44 -93.49 173.98 o 20 9 0 39.89 110.02 291.80 o 21 9 0 2850.24 3353.92 676.89 o 22 9 0 2680.02 3066.25 418.57 o 23 9 0 366.97 201.72 208.96 o 24 9 0 2.77 -63.98 251.14 o 25 9 0 649.12 779.67 262.80 o 26 9 0 85.78 -242.91 308.55 o 27 9 0 51.73 200.42 363.56 o 28 9 0 2852.75 3046.65 390.93 o 0 10 0 9.08 325.29 272.67 o 1 10 0 7070.01 6683.18 407.33 o 2 10 0 92.04 16.43 375.52 o 3 10 0 690.04 1164.17 243.26 o 4 10 0 220.31 383.06 196.13 o 5 10 0 1180.56 736.35 221.07 o 6 10 0 178.83 322.90 192.81 o 7 10 0 518.68 739.65 222.02 o 8 10 0 142.35 248.75 192.81 o 9 10 0 4469.18 4729.30 369.45 o 10 10 0 323.91 333.21 195.84 o 11 10 0 1529.38 1809.75 268.77 o 12 10 0 149.00 250.46 282.24 o 13 10 0 344.86 183.30 190.91 o 14 10 0 5.95 267.88 306.15 o 15 10 0 36.37 -55.01 169.13 o 16 10 0 386.24 333.03 221.38 o 17 10 0 68.02 675.48 237.59 o 18 10 0 625.18 566.23 229.94 o 19 10 0 2204.00 2953.41 397.04 o 20 10 0 49.41 119.59 310.94 o 21 10 0 4306.02 4788.99 417.46 o 22 10 0 1079.53 1908.41 392.26 o 23 10 0 229.96 554.33 245.91 o 24 10 0 35.52 185.22 229.86 o 25 10 0 129.16 227.93 234.19 o 1 11 0 2075.94 2066.72 320.50 o 2 11 0 17.19 -195.13 151.66 o 3 11 0 2390.88 2357.79 499.89 o 4 11 0 1.75 -191.35 162.36 o 5 11 0 1020.05 734.67 291.80 o 6 11 0 205.48 -89.35 533.38 o 7 11 0 2092.09 1964.22 292.46 o 8 11 0 502.35 881.47 233.32 o 9 11 0 1263.01 1354.06 264.22 o 10 11 0 22.91 149.35 241.57 o 11 11 0 3650.69 4128.29 380.70 o 12 11 0 84.11 256.40 239.18 o 13 11 0 405.42 399.47 231.56 o 14 11 0 1009.39 688.55 251.14 o 15 11 0 437.34 413.69 221.38 o 16 11 0 304.69 183.11 218.00 o 17 11 0 2318.05 2590.83 1057.19 o 18 11 0 9.63 480.46 351.60 o 19 11 0 4592.78 4530.44 428.59 o 20 11 0 2830.40 3358.12 602.74 o 21 11 0 148.22 -114.81 353.99 o 0 12 0 5949.17 5903.02 607.52 o 1 12 0 135.51 -14.48 325.29 o 2 12 0 1519.63 1861.56 351.60 o 3 12 0 47.95 413.06 221.33 o 4 12 0 785.44 873.42 245.71 o 5 12 0 43.91 18.80 195.84 o 6 12 0 297.45 101.33 202.95 o 7 12 0 46.80 141.16 205.59 o 8 12 0 4107.62 3649.58 378.01 o 9 12 0 208.86 91.00 428.14 o 10 12 0 10.03 -132.60 180.94 o 11 12 0 98.05 319.88 337.25 o 12 12 0 3263.41 3495.70 384.60 o 13 12 0 143.15 409.00 246.93 o 14 12 0 2423.78 2572.97 357.21 o 15 12 0 678.96 347.34 250.56 o 16 12 0 5.72 -267.44 218.62 o 1 13 0 219.29 228.43 380.30 o 2 13 0 6299.12 5537.91 519.03 o 3 13 0 1368.32 1723.29 904.11 o 4 13 0 689.45 1097.80 293.53 o 5 13 0 374.82 304.20 404.22 o 6 13 0 377.67 446.58 256.81 o 7 13 0 1716.56 1427.75 310.18 o 8 13 0 187.00 370.68 248.46 o -38 1 1 810.46 875.04 282.31 o -37 1 1 241.77 352.62 248.60 o -36 1 1 1343.44 1431.82 299.62 o -35 1 1 1.92 198.79 224.12 o -34 1 1 842.90 1038.69 263.77 o -33 1 1 990.25 1290.87 275.66 o -32 1 1 1292.65 1389.63 271.90 o -31 1 1 66.38 68.87 194.01 o -30 1 1 147.17 133.30 201.60 o -29 1 1 4680.06 4261.05 382.69 o -28 1 1 5322.13 5344.97 379.98 o -27 1 1 280.56 342.41 220.05 o -26 1 1 1407.11 1697.05 289.41 o -25 1 1 11741.83 11806.15 446.34 o -24 1 1 314.36 519.34 179.18 o -23 1 1 129.44 135.36 153.88 o -22 1 1 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