data_1-2b _publ_contact_author 'Makoto Fujita' _publ_contact_author_email 'mfujita@appchem.t.u-tokyo.ac.jp' _publ_author_address 'Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, Japan' loop_ _publ_author_name ; H. Takezawa, T. Murase, G. Resnati, P. Metrangolo, M. Fujita ; _journal_name_full 'J. Am. Chem. Soc.' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C126 H156 F28 N44.56 O91.35 Pd6' _chemical_formula_weight 4926.82 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' 'F' 'F' 0.0171 0.0103 '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' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M I4(1)/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 26.374(3) _cell_length_b 26.374(3) _cell_length_c 31.884(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 22179(4) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 9939 _cell_measurement_theta_min 2.403 _cell_measurement_theta_max 26.371 _exptl_crystal_description Block _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.475 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9931 _exptl_absorpt_coefficient_mu 0.595 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9539 _exptl_absorpt_correction_T_max 0.9595 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'focusing mirror' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 126981 _diffrn_reflns_av_R_equivalents 0.0570 _diffrn_reflns_av_sigmaI/netI 0.0382 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 28.30 _reflns_number_total 13567 _reflns_number_gt 8745 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX-II' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XP' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1479P)^2^+119.1652P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13567 _refine_ls_number_parameters 816 _refine_ls_number_restraints 340 _refine_ls_R_factor_all 0.1188 _refine_ls_R_factor_gt 0.0774 _refine_ls_wR_factor_ref 0.2633 _refine_ls_wR_factor_gt 0.2260 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 0.208000(16) 0.970710(16) 0.125424(12) 0.03818(16) Uani 1 1 d . A . Pd2 Pd 0.0000 1.2500 -0.170799(17) 0.04118(18) Uani 1 2 d S . . C18C C 0.3153(5) 0.9711(8) 0.1098(6) 0.069(5) Uani 0.57(3) 1 d P A 1 H18A H 0.3454 0.9598 0.0946 0.103 Uiso 0.57(3) 1 calc PR A 1 H18B H 0.3188 0.9627 0.1396 0.103 Uiso 0.57(3) 1 calc PR A 1 H18C H 0.3115 1.0079 0.1066 0.103 Uiso 0.57(3) 1 calc PR A 1 C27C C 0.2649(12) 0.9492(11) 0.0500(10) 0.065(7) Uani 0.57(3) 1 d P A 1 H27A H 0.2652 0.9849 0.0415 0.098 Uiso 0.57(3) 1 calc PR A 1 H27B H 0.2326 0.9337 0.0417 0.098 Uiso 0.57(3) 1 calc PR A 1 H27C H 0.2929 0.9313 0.0362 0.098 Uiso 0.57(3) 1 calc PR A 1 C19C C 0.2703(9) 0.8877(8) 0.1034(7) 0.070(5) Uani 0.57(3) 1 d P A 1 H19A H 0.2431 0.8704 0.0875 0.084 Uiso 0.57(3) 1 calc PR A 1 H19B H 0.3032 0.8722 0.0956 0.084 Uiso 0.57(3) 1 calc PR A 1 C20C C 0.2612(10) 0.8820(10) 0.1510(7) 0.074(6) Uani 0.57(3) 1 d P A 1 H20A H 0.2621 0.8459 0.1595 0.089 Uiso 0.57(3) 1 calc PR A 1 H20B H 0.2869 0.9010 0.1672 0.089 Uiso 0.57(3) 1 calc PR A 1 C22C C 0.1622(17) 0.8740(17) 0.1443(19) 0.116(14) Uani 0.57(3) 1 d P A 1 H22A H 0.1584 0.8745 0.1138 0.174 Uiso 0.57(3) 1 calc PR A 1 H22B H 0.1330 0.8907 0.1573 0.174 Uiso 0.57(3) 1 calc PR A 1 H22C H 0.1641 0.8388 0.1541 0.174 Uiso 0.57(3) 1 calc PR A 1 C21C C 0.2044(10) 0.9086(9) 0.2051(5) 0.080(6) Uani 0.57(3) 1 d P A 1 H21A H 0.1706 0.9225 0.2107 0.120 Uiso 0.57(3) 1 calc PR A 1 H21B H 0.2302 0.9316 0.2165 0.120 Uiso 0.57(3) 1 calc PR A 1 H21C H 0.2076 0.8753 0.2186 0.120 Uiso 0.57(3) 1 calc PR A 1 C18D C 0.3083(7) 0.9872(9) 0.0851(10) 0.073(7) Uani 0.43(3) 1 d P A 2 H18D H 0.3396 0.9726 0.0737 0.109 Uiso 0.43(3) 1 calc PR A 2 H18E H 0.3158 1.0047 0.1115 0.109 Uiso 0.43(3) 1 calc PR A 2 H18F H 0.2942 1.0115 0.0649 0.109 Uiso 0.43(3) 1 calc PR A 2 C27D C 0.259(2) 0.9315(15) 0.0476(14) 0.083(13) Uani 0.43(3) 1 d P A 2 H27D H 0.2902 0.9205 0.0337 0.124 Uiso 0.43(3) 1 calc PR A 2 H27E H 0.2449 0.9609 0.0328 0.124 Uiso 0.43(3) 1 calc PR A 2 H27F H 0.2342 0.9037 0.0472 0.124 Uiso 0.43(3) 1 calc PR A 2 C19D C 0.2928(11) 0.9037(14) 0.1147(9) 0.079(10) Uani 0.43(3) 1 d P A 2 H19C H 0.3134 0.8833 0.0950 0.095 Uiso 0.43(3) 1 calc PR A 2 H19D H 0.3153 0.9162 0.1373 0.095 Uiso 0.43(3) 1 calc PR A 2 C20D C 0.2542(12) 0.8740(11) 0.1317(11) 0.064(7) Uani 0.43(3) 1 d P A 2 H20C H 0.2698 0.8486 0.1506 0.077 Uiso 0.43(3) 1 calc PR A 2 H20D H 0.2377 0.8553 0.1086 0.077 Uiso 0.43(3) 1 calc PR A 2 C22D C 0.1711(16) 0.8699(16) 0.149(2) 0.071(9) Uani 0.43(3) 1 d PU A 2 H22D H 0.1777 0.8373 0.1631 0.107 Uiso 0.43(3) 1 calc PR A 2 H22E H 0.1671 0.8648 0.1192 0.107 Uiso 0.43(3) 1 calc PR A 2 H22F H 0.1400 0.8848 0.1609 0.107 Uiso 0.43(3) 1 calc PR A 2 C21D C 0.2353(16) 0.9155(13) 0.1982(9) 0.100(12) Uani 0.43(3) 1 d P A 2 H21D H 0.2243 0.8906 0.2192 0.150 Uiso 0.43(3) 1 calc PR A 2 H21E H 0.2244 0.9494 0.2069 0.150 Uiso 0.43(3) 1 calc PR A 2 H21F H 0.2723 0.9147 0.1958 0.150 Uiso 0.43(3) 1 calc PR A 2 N1 N 0.20346(19) 1.03738(17) 0.09376(14) 0.0426(10) Uani 1 1 d . . . N2 N 0.14610(17) 0.99546(18) 0.15743(14) 0.0412(10) Uani 1 1 d . . . N3 N 0.2706(2) 0.9459(2) 0.09292(17) 0.0564(13) Uani 1 1 d . . . N4 N 0.2122(2) 0.9029(2) 0.15687(17) 0.0615(15) Uani 1 1 d U . . N5 N 0.0525(2) 1.2415(2) -0.21823(16) 0.0568(14) Uani 1 1 d . . . N6 N 0.1519(2) 1.18204(17) 0.00016(15) 0.0453(11) Uani 1 1 d . . . N7 N 0.16452(19) 1.27126(17) 0.00009(15) 0.0449(11) Uani 1 1 d . . . N8 N 0.1998(2) 1.22077(18) 0.05483(15) 0.0474(11) Uani 1 1 d . . . N9 N 0.05169(19) 1.24191(17) -0.12419(13) 0.0415(10) Uani 1 1 d . . . C1 C 0.1751(3) 1.0413(2) 0.05885(18) 0.0515(15) Uani 1 1 d . . . H1 H 0.1605 1.0116 0.0472 0.062 Uiso 1 1 calc R . . C2 C 0.1666(3) 1.0869(2) 0.03965(19) 0.0552(16) Uani 1 1 d . . . H2 H 0.1463 1.0884 0.0151 0.066 Uiso 1 1 calc R . . C3 C 0.1876(2) 1.1308(2) 0.05582(18) 0.0456(13) Uani 1 1 d . . . C4 C 0.2167(3) 1.1265(2) 0.0925(2) 0.0533(15) Uani 1 1 d . . . H4 H 0.2315 1.1557 0.1048 0.064 Uiso 1 1 calc R . . C5 C 0.2233(3) 1.0800(2) 0.1101(2) 0.0526(15) Uani 1 1 d . . . H5 H 0.2428 1.0775 0.1351 0.063 Uiso 1 1 calc R . . C6 C 0.0617(3) 1.1961(2) -0.10700(19) 0.0484(14) Uani 1 1 d . . . H6 H 0.0471 1.1668 -0.1194 0.058 Uiso 1 1 calc R . . C7 C 0.0919(3) 1.1901(2) -0.0727(2) 0.0519(15) Uani 1 1 d . . . H7 H 0.0978 1.1573 -0.0615 0.062 Uiso 1 1 calc R . . C8 C 0.1139(2) 1.2323(2) -0.05417(17) 0.0444(13) Uani 1 1 d . . . C9 C 0.1038(2) 1.2798(2) -0.07144(17) 0.0475(14) Uani 1 1 d . . . H9 H 0.1181 1.3095 -0.0594 0.057 Uiso 1 1 calc R . . C10 C 0.0729(2) 1.2832(2) -0.10621(17) 0.0463(13) Uani 1 1 d . . . H10 H 0.0662 1.3157 -0.1179 0.056 Uiso 1 1 calc R . . C11 C 0.1455(2) 1.2277(2) -0.01567(18) 0.0452(13) Uani 1 1 d . . . C12 C 0.1798(2) 1.1806(2) 0.03576(18) 0.0456(13) Uani 1 1 d . . . C13 C 0.1910(2) 1.2654(2) 0.03515(18) 0.0472(13) Uani 1 1 d . . . C14 C 0.0996(2) 0.9853(2) 0.14272(19) 0.0478(13) Uani 1 1 d . . . H14 H 0.0963 0.9633 0.1193 0.057 Uiso 1 1 calc R . . C15 C 0.0562(2) 1.0057(2) 0.1602(2) 0.0509(14) Uani 1 1 d . . . H15 H 0.0239 0.9986 0.1485 0.061 Uiso 1 1 calc R . . C16 C 0.0609(2) 1.0366(2) 0.19515(18) 0.0435(12) Uani 1 1 d . . . C17 C 0.1089(2) 1.0464(2) 0.21043(18) 0.0484(14) Uani 1 1 d . . . H17 H 0.1131 1.0676 0.2342 0.058 Uiso 1 1 calc R . . C23 C 0.0270(4) 1.2589(3) -0.2572(2) 0.079(2) Uani 1 1 d . . . H23A H 0.0449 1.2451 -0.2820 0.095 Uiso 1 1 calc R . . H23B H 0.0280 1.2963 -0.2588 0.095 Uiso 1 1 calc R . . C24 C 0.0673(4) 1.1864(3) -0.2209(3) 0.082(3) Uani 1 1 d . . . H24A H 0.0368 1.1653 -0.2192 0.123 Uiso 1 1 calc R . . H24B H 0.0901 1.1780 -0.1976 0.123 Uiso 1 1 calc R . . H24C H 0.0846 1.1801 -0.2476 0.123 Uiso 1 1 calc R . . C25 C 0.0987(3) 1.2725(3) -0.2119(2) 0.0676(19) Uani 1 1 d . . . H25A H 0.1197 1.2711 -0.2372 0.101 Uiso 1 1 calc R . . H25B H 0.1179 1.2591 -0.1880 0.101 Uiso 1 1 calc R . . H25C H 0.0891 1.3077 -0.2062 0.101 Uiso 1 1 calc R . . C26 C 0.1505(2) 1.0254(2) 0.19128(18) 0.0476(13) Uani 1 1 d . . . H26 H 0.1833 1.0323 0.2023 0.057 Uiso 1 1 calc R . . O101 O 0.2094(13) 1.1694(10) 0.1978(12) 0.286(17) Uani 0.50 1 d PDU B -1 H10E H 0.2361 1.1572 0.2081 0.429 Uiso 0.50 1 calc PR B -1 C101 C 0.2112(7) 1.2245(11) 0.2003(9) 0.189(15) Uani 0.50 1 d PDU B -1 H10A H 0.2395 1.2375 0.1830 0.226 Uiso 0.50 1 calc PR B -1 H10B H 0.2168 1.2352 0.2297 0.226 Uiso 0.50 1 calc PR B -1 C102 C 0.1621(6) 1.2452(7) 0.1848(5) 0.145(11) Uani 0.50 1 d PDU B -1 C103 C 0.1134(5) 1.2344(7) 0.2098(6) 0.171(13) Uani 0.50 1 d PDU B -1 C104 C 0.0649(5) 1.2562(6) 0.1936(4) 0.122(8) Uani 0.50 1 d PDU B -1 C105 C 0.0141(5) 1.2419(7) 0.2105(5) 0.142(11) Uani 0.50 1 d PDU B -1 C106 C -0.0355(5) 1.2517(8) 0.1878(6) 0.232(17) Uani 0.50 1 d PDU B -1 C107 C -0.0821(6) 1.2603(9) 0.2173(6) 0.31(2) Uani 0.50 1 d PDU B -1 C108 C -0.1337(7) 1.2623(12) 0.1944(9) 0.30(2) Uani 0.50 1 d PDU B -1 C109 C -0.1801(9) 1.2498(18) 0.2216(11) 0.25(2) Uani 0.50 1 d PDU B -1 H10C H -0.1695 1.2291 0.2460 0.305 Uiso 0.50 1 calc PR B -1 H10D H -0.1954 1.2816 0.2323 0.305 Uiso 0.50 1 calc PR B -1 O109 O -0.2163(14) 1.223(2) 0.1977(15) 0.35(3) Uani 0.50 1 d PDU B -1 H10F H -0.2357 1.2434 0.1856 0.528 Uiso 0.50 1 calc PR B -1 F101 F 0.1527(7) 1.2300(7) 0.1450(5) 0.166(6) Uani 0.50 1 d PDU B -1 F102 F 0.1641(10) 1.2971(6) 0.1821(7) 0.216(9) Uani 0.50 1 d PDU B -1 F103 F 0.1115(7) 1.1855(5) 0.2157(7) 0.194(8) Uani 0.50 1 d PDU B -1 F104 F 0.1210(8) 1.2541(9) 0.2484(5) 0.200(8) Uani 0.50 1 d PDU B -1 F105 F 0.0671(9) 1.2401(10) 0.1540(5) 0.199(8) Uani 0.50 1 d PDU B -1 F106 F 0.0749(9) 1.3054(5) 0.1950(8) 0.195(8) Uani 0.50 1 d PDU B -1 F107 F 0.0084(9) 1.2711(7) 0.2470(6) 0.243(11) Uani 0.50 1 d PDU B -1 F108 F 0.0185(7) 1.1946(5) 0.2229(6) 0.192(8) Uani 0.50 1 d PDU B -1 F109 F -0.0293(9) 1.2923(8) 0.1643(6) 0.208(9) Uani 0.50 1 d PDU B -1 F110 F -0.0499(8) 1.2115(9) 0.1649(7) 0.225(10) Uani 0.50 1 d PDU B -1 F111 F -0.0835(11) 1.2207(11) 0.2432(8) 0.260(13) Uani 0.50 1 d PDU B -1 F112 F -0.0749(14) 1.3026(11) 0.2376(12) 0.49(4) Uani 0.50 1 d PDU B -1 F113 F -0.1315(15) 1.2280(19) 0.1633(12) 0.53(3) Uani 0.50 1 d PDU B -1 F114 F -0.1377(13) 1.3076(14) 0.1778(13) 0.330(18) Uani 0.50 1 d PDU B -1 N2A N 0.1079(4) 0.9265(4) 0.0401(3) 0.063(3) Uiso 0.582(12) 1 d PD C 1 O4A O 0.1349(6) 0.9374(6) 0.0064(5) 0.138(6) Uiso 0.582(12) 1 d PD C 1 O5A O 0.1273(6) 0.9025(6) 0.0635(5) 0.122(5) Uiso 0.582(12) 1 d PD C 1 O6A O 0.0739(4) 0.9585(4) 0.0374(4) 0.100(4) Uiso 0.582(12) 1 d PD C 1 O218 O 0.0333(14) 0.9034(12) 0.0847(10) 0.241(12) Uiso 0.582(12) 1 d P C 1 O13 O -0.0354(14) 1.4406(13) -0.0945(10) 0.250(13) Uiso 0.582(12) 1 d P C 1 O7 O 0.1378(5) 0.9153(5) 0.0426(5) 0.067(4) Uiso 0.418(12) 1 d P C 2 O8 O 0.0743(10) 0.9004(9) 0.0681(7) 0.133(8) Uiso 0.418(12) 1 d P C 2 O9 O -0.0029(8) 0.9201(7) 0.0972(6) 0.100(6) Uiso 0.418(12) 1 d P C 2 N3A N 0.3175(8) 1.0243(8) 0.1996(8) 0.161(9) Uiso 0.559(13) 1 d PD D 1 O7A O 0.3505(8) 0.9905(8) 0.2074(8) 0.207(10) Uiso 0.559(13) 1 d PD D 1 O8A O 0.3309(8) 1.0625(7) 0.1796(7) 0.182(9) Uiso 0.559(13) 1 d PD D 1 O9A O 0.2728(7) 1.0165(8) 0.2076(7) 0.158(9) Uiso 0.559(13) 1 d PD D 1 O10 O -0.1370(17) 1.3036(17) -0.3250(13) 0.33(2) Uiso 0.559(13) 1 d P D 1 O11 O 0.3264(10) 0.9299(10) 0.2836(8) 0.209(11) Uiso 0.559(13) 1 d P D 1 O12 O 0.3831(9) 0.8603(10) 0.1778(8) 0.156(9) Uiso 0.441(13) 1 d P D 2 O29 O -0.1891(10) 1.2913(9) -0.2881(8) 0.160(10) Uiso 0.441(13) 1 d P D 2 O14 O 0.2748(7) 1.0396(9) 0.2024(7) 0.111(7) Uiso 0.441(13) 1 d P D 2 O15 O 0.3060(16) 0.9786(15) 0.2386(13) 0.246(17) Uiso 0.441(13) 1 d P D 2 N4A N 0.224(2) 1.2265(12) -0.1191(15) 0.38(4) Uiso 0.507(9) 1 d PD E 1 O10A O 0.1897(9) 1.2296(10) -0.1464(8) 0.169(8) Uiso 0.507(9) 1 d PD E 1 O11A O 0.2441(10) 1.2624(9) -0.0994(8) 0.175(9) Uiso 0.507(9) 1 d PD E 1 O12A O 0.2206(10) 1.1836(10) -0.1009(9) 0.178(9) Uiso 0.507(9) 1 d PD E 1 O16 O 0.2737(10) 1.2183(10) -0.0325(9) 0.187(9) Uiso 0.507(9) 1 d P E 1 O17 O 0.3795(4) 1.2859(5) 0.0798(4) 0.064(3) Uiso 0.507(9) 1 d P E 1 O18 O 0.3363(7) 1.3408(7) 0.0151(7) 0.129(6) Uiso 0.507(9) 1 d P E 1 O19 O 0.1398(10) 1.1040(9) -0.1495(8) 0.190(10) Uiso 0.507(9) 1 d P E 1 O28 O 0.3704(7) 1.2688(7) 0.0870(6) 0.114(7) Uiso 0.507(9) 1 d P E 1 N5A N 0.3351(14) 1.2844(12) 0.0094(10) 0.236(17) Uiso 0.493(9) 1 d PD E 2 O13A O 0.3464(18) 1.2790(17) 0.0478(10) 0.35(2) Uiso 0.493(9) 1 d PD E 2 O14A O 0.2994(13) 1.2566(12) -0.0043(11) 0.272(17) Uiso 0.493(9) 1 d PD E 2 O15A O 0.3446(10) 1.3255(10) -0.0090(9) 0.181(10) Uiso 0.493(9) 1 d PD E 2 O20 O 0.2468(10) 1.2037(9) -0.0717(9) 0.174(9) Uiso 0.493(9) 1 d P E 2 O21 O 0.1818(7) 1.1849(8) -0.1468(6) 0.128(6) Uiso 0.493(9) 1 d P E 2 O22 O 0.0838(15) 1.0835(15) -0.1624(12) 0.266(16) Uiso 0.493(9) 1 d P E 2 O5 O 0.3073(9) 1.1469(9) 0.1777(7) 0.191(10) Uiso 0.60(2) 1 d P F 1 O6 O 0.2665(10) 1.1396(9) 0.2095(8) 0.206(11) Uiso 0.60(2) 1 d P F 2 O23 O 0.4335(10) 0.9253(10) 0.0585(8) 0.227(11) Uiso 0.65(2) 1 d P G 1 O24 O 0.3793(7) 0.8453(7) 0.0474(6) 0.168(8) Uiso 0.65(2) 1 d P G 1 O27 O 0.437(2) 1.0197(19) 0.0208(16) 0.40(3) Uiso 0.65(2) 1 d P G 1 O25 O 0.3976(12) 0.9036(11) 0.0404(10) 0.145(13) Uiso 0.35(2) 1 d P G 2 O26 O 0.4128(10) 1.0315(10) 0.0349(8) 0.116(9) Uiso 0.35(2) 1 d P G 2 O1 O 0.3846(16) 0.9340(16) 0.2543(13) 0.299(18) Uiso 0.50 1 d P . . O2 O 0.0000 1.2500 -0.3750 0.126(6) Uiso 1 4 d S . . O3 O 0.0076(6) 1.3412(6) -0.3409(5) 0.211(6) Uiso 1 1 d . . . O4 O -0.0653(11) 1.4004(11) -0.3519(10) 0.212(11) Uiso 0.50 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 0.0406(2) 0.0414(2) 0.0325(2) -0.00178(16) -0.00192(16) 0.00847(16) Pd2 0.0637(4) 0.0343(3) 0.0255(3) 0.000 0.000 -0.0100(3) C18C 0.048(7) 0.099(12) 0.060(10) -0.003(9) 0.009(7) 0.008(7) C27C 0.076(12) 0.076(17) 0.043(10) 0.000(11) 0.019(9) 0.038(11) C19C 0.055(11) 0.092(12) 0.064(12) 0.007(9) 0.017(9) 0.023(9) C20C 0.093(14) 0.073(13) 0.055(11) 0.020(10) 0.014(11) 0.050(11) C22C 0.12(3) 0.08(2) 0.15(3) 0.04(2) -0.01(2) -0.016(19) C21C 0.107(16) 0.097(12) 0.035(7) 0.019(7) 0.001(9) 0.046(13) C18D 0.047(10) 0.094(15) 0.078(17) 0.011(12) 0.020(10) 0.010(9) C27D 0.14(3) 0.07(2) 0.035(11) -0.016(15) -0.016(13) 0.05(2) C19D 0.058(15) 0.12(3) 0.061(14) 0.026(14) 0.017(11) 0.069(16) C20D 0.071(14) 0.054(11) 0.068(18) 0.003(14) 0.015(16) 0.032(9) C22D 0.056(10) 0.035(10) 0.12(3) 0.047(12) 0.032(13) 0.022(6) C21D 0.13(3) 0.12(2) 0.052(13) 0.023(13) -0.012(16) 0.07(2) N1 0.051(3) 0.040(2) 0.037(2) -0.0030(19) 0.000(2) 0.003(2) N2 0.040(2) 0.048(3) 0.035(2) -0.0012(19) -0.0026(19) 0.005(2) N3 0.054(3) 0.064(3) 0.052(3) -0.004(3) 0.005(2) 0.017(3) N4 0.073(4) 0.062(3) 0.050(3) 0.010(3) 0.003(3) 0.024(3) N5 0.087(4) 0.049(3) 0.035(3) -0.006(2) 0.010(3) -0.015(3) N6 0.060(3) 0.037(2) 0.039(2) -0.0028(19) -0.004(2) -0.002(2) N7 0.054(3) 0.041(2) 0.041(2) -0.001(2) -0.004(2) -0.006(2) N8 0.059(3) 0.040(2) 0.043(3) -0.002(2) -0.005(2) -0.004(2) N9 0.056(3) 0.036(2) 0.032(2) 0.0005(18) 0.0007(19) -0.007(2) C1 0.080(4) 0.038(3) 0.037(3) -0.003(2) -0.012(3) -0.001(3) C2 0.078(4) 0.047(3) 0.041(3) -0.008(3) -0.018(3) 0.005(3) C3 0.056(3) 0.043(3) 0.038(3) -0.002(2) -0.001(2) -0.002(2) C4 0.064(4) 0.042(3) 0.054(4) -0.004(3) -0.014(3) -0.003(3) C5 0.055(4) 0.053(4) 0.050(3) -0.002(3) -0.013(3) -0.003(3) C6 0.070(4) 0.032(3) 0.043(3) -0.003(2) -0.005(3) -0.009(3) C7 0.073(4) 0.035(3) 0.048(3) 0.002(2) -0.013(3) -0.006(3) C8 0.057(3) 0.039(3) 0.037(3) 0.001(2) 0.002(2) -0.008(2) C9 0.069(4) 0.039(3) 0.034(3) 0.000(2) -0.003(3) -0.012(3) C10 0.070(4) 0.035(3) 0.034(3) 0.002(2) -0.003(3) -0.013(3) C11 0.052(3) 0.045(3) 0.039(3) 0.002(2) -0.001(2) -0.005(2) C12 0.055(3) 0.041(3) 0.041(3) -0.002(2) -0.002(3) 0.001(2) C13 0.055(3) 0.047(3) 0.040(3) -0.003(2) -0.003(3) -0.007(3) C14 0.044(3) 0.054(3) 0.045(3) -0.015(3) -0.004(3) 0.001(3) C15 0.040(3) 0.062(4) 0.052(3) -0.015(3) -0.002(3) 0.000(3) C16 0.040(3) 0.049(3) 0.041(3) -0.003(2) 0.002(2) 0.004(2) C17 0.046(3) 0.063(4) 0.036(3) -0.010(3) -0.004(2) 0.011(3) C23 0.120(7) 0.090(6) 0.027(3) 0.000(3) 0.012(4) -0.024(5) C24 0.121(7) 0.059(4) 0.066(5) -0.014(4) 0.040(5) -0.004(4) C25 0.078(5) 0.079(5) 0.045(4) 0.002(3) 0.014(3) -0.021(4) C26 0.042(3) 0.062(4) 0.039(3) -0.007(3) -0.005(2) 0.009(3) O101 0.26(3) 0.32(3) 0.27(3) -0.05(2) -0.02(2) 0.01(2) C101 0.19(3) 0.18(2) 0.19(3) 0.02(2) 0.04(2) -0.06(2) C102 0.18(2) 0.133(18) 0.118(17) 0.084(16) -0.014(16) 0.017(17) C103 0.18(2) 0.21(3) 0.12(2) -0.004(19) 0.053(19) -0.06(2) C104 0.21(2) 0.110(15) 0.045(9) 0.000(10) -0.012(12) 0.045(16) C105 0.17(2) 0.171(19) 0.089(13) 0.055(15) -0.020(14) -0.044(18) C106 0.24(3) 0.25(2) 0.21(2) 0.02(2) 0.00(2) -0.02(2) C107 0.31(3) 0.32(3) 0.29(3) 0.01(2) -0.02(2) -0.01(2) C108 0.31(3) 0.32(3) 0.27(3) -0.01(2) 0.00(3) 0.00(3) C109 0.23(3) 0.25(3) 0.28(4) -0.04(3) -0.02(3) -0.01(3) O109 0.37(3) 0.37(4) 0.32(3) -0.04(3) 0.05(3) -0.02(3) F101 0.194(13) 0.174(12) 0.131(10) -0.034(10) 0.022(10) -0.014(11) F102 0.250(16) 0.162(13) 0.235(16) 0.001(12) 0.009(13) -0.041(12) F103 0.217(14) 0.129(10) 0.236(14) 0.122(10) 0.022(12) 0.015(10) F104 0.197(14) 0.286(17) 0.116(10) -0.026(12) 0.002(11) 0.010(13) F105 0.245(16) 0.262(16) 0.089(9) -0.028(11) -0.002(10) -0.010(14) F106 0.264(16) 0.093(9) 0.229(15) -0.024(10) -0.022(13) 0.006(10) F107 0.306(18) 0.241(18) 0.182(14) -0.098(13) 0.001(14) -0.022(15) F108 0.241(15) 0.108(9) 0.227(14) 0.102(10) 0.006(12) 0.003(10) F109 0.251(16) 0.208(14) 0.164(13) 0.110(11) 0.036(12) 0.019(12) F110 0.282(17) 0.216(15) 0.175(14) -0.128(13) 0.026(12) -0.005(13) F111 0.290(19) 0.238(18) 0.254(18) 0.058(14) 0.004(15) 0.003(14) F112 0.51(4) 0.47(4) 0.50(4) -0.001(17) -0.009(17) 0.006(17) F113 0.54(4) 0.52(3) 0.53(4) -0.036(17) 0.001(17) -0.007(17) F114 0.34(2) 0.32(2) 0.32(2) 0.019(16) -0.014(16) 0.010(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1 N1 2.031(5) . ? Pd1 N2 2.033(5) . ? Pd1 N4 2.054(6) . ? Pd1 N3 2.056(5) . ? Pd2 N9 2.028(5) . ? Pd2 N9 2.028(5) 6_474 ? Pd2 N5 2.062(5) . ? Pd2 N5 2.062(5) 6_474 ? C18C N3 1.457(16) . ? C27C N3 1.38(3) . ? C19C C20C 1.54(3) . ? C19C N3 1.57(2) . ? C20C N4 1.42(2) . ? C22C N4 1.57(5) . ? C21C N4 1.559(18) . ? C18D N3 1.50(2) . ? C27D N3 1.52(4) . ? C19D C20D 1.40(5) . ? C19D N3 1.44(2) . ? C20D N4 1.57(3) . ? C22D N4 1.41(6) . ? C21D N4 1.49(3) . ? N1 C5 1.344(8) . ? N1 C1 1.345(7) . ? N2 C14 1.340(7) . ? N2 C26 1.342(7) . ? N5 C25 1.480(9) . ? N5 C23 1.486(10) . ? N5 C24 1.508(9) . ? N6 C11 1.317(7) . ? N6 C12 1.353(7) . ? N7 C13 1.327(7) . ? N7 C11 1.351(7) . ? N8 C12 1.331(7) . ? N8 C13 1.353(8) . ? N9 C10 1.352(7) . ? N9 C6 1.352(7) . ? C1 C2 1.366(8) . ? C2 C3 1.383(8) . ? C3 C4 1.401(8) . ? C3 C12 1.476(8) . ? C4 C5 1.362(9) . ? C6 C7 1.362(9) . ? C7 C8 1.387(8) . ? C8 C9 1.395(8) . ? C8 C11 1.488(8) . ? C9 C10 1.379(8) . ? C13 C16 1.479(8) 12_776 ? C14 C15 1.380(8) . ? C15 C16 1.386(8) . ? C16 C17 1.381(8) . ? C16 C13 1.479(8) 15_465 ? C17 C26 1.372(8) . ? C23 C23 1.497(18) 6_474 ? O101 C101 1.454(18) . ? C101 C102 1.489(15) . ? C102 F101 1.353(16) . ? C102 F102 1.371(15) . ? C102 C103 1.540(14) . ? C103 F103 1.304(16) . ? C103 F104 1.351(16) . ? C103 C104 1.494(15) . ? C104 F106 1.324(15) . ? C104 F105 1.334(15) . ? C104 C105 1.494(13) . ? C105 F108 1.313(15) . ? C105 F107 1.402(15) . ? C105 C106 1.517(14) . ? C106 F109 1.317(16) . ? C106 F110 1.342(17) . ? C106 C107 1.565(15) . ? C107 F112 1.303(17) . ? C107 F111 1.332(17) . ? C107 C108 1.546(16) . ? C108 F114 1.311(18) . ? C108 F113 1.345(18) . ? C108 C109 1.537(17) . ? C109 O109 1.42(2) . ? N2A O5A 1.103(14) . ? N2A O6A 1.234(12) . ? N2A O4A 1.322(14) . ? N3A O9A 1.222(16) . ? N3A O8A 1.244(16) . ? N3A O7A 1.271(16) . ? O11 O1 1.80(4) . ? N4A O11A 1.25(2) . ? N4A O10A 1.26(2) . ? N4A O12A 1.27(2) . ? O17 O28 0.56(2) . ? N5A O15A 1.257(18) . ? N5A O13A 1.267(18) . ? N5A O14A 1.273(18) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Pd1 N2 85.66(19) . . ? N1 Pd1 N4 179.3(2) . . ? N2 Pd1 N4 94.4(2) . . ? N1 Pd1 N3 94.2(2) . . ? N2 Pd1 N3 179.8(2) . . ? N4 Pd1 N3 85.7(2) . . ? N9 Pd2 N9 85.8(3) . 6_474 ? N9 Pd2 N5 94.3(2) . . ? N9 Pd2 N5 179.8(2) 6_474 . ? N9 Pd2 N5 179.8(2) . 6_474 ? N9 Pd2 N5 94.3(2) 6_474 6_474 ? N5 Pd2 N5 85.7(3) . 6_474 ? C20C C19C N3 107.7(17) . . ? N4 C20C C19C 103.6(18) . . ? C20D C19D N3 109(2) . . ? C19D C20D N4 116(2) . . ? C5 N1 C1 118.2(5) . . ? C5 N1 Pd1 120.5(4) . . ? C1 N1 Pd1 120.7(4) . . ? C14 N2 C26 118.5(5) . . ? C14 N2 Pd1 119.7(4) . . ? C26 N2 Pd1 121.5(4) . . ? C27C N3 C19D 124.9(16) . . ? C27C N3 C18C 115.2(15) . . ? C19D N3 C18C 81.0(17) . . ? C27C N3 C18D 82.0(17) . . ? C19D N3 C18D 111.9(16) . . ? C18C N3 C18D 36.0(9) . . ? C27C N3 C27D 19(2) . . ? C19D N3 C27D 110(2) . . ? C18C N3 C27D 129(2) . . ? C18D N3 C27D 99(2) . . ? C27C N3 C19C 105.8(14) . . ? C19D N3 C19C 31.0(13) . . ? C18C N3 C19C 111.8(10) . . ? C18D N3 C19C 138.6(11) . . ? C27D N3 C19C 87.5(17) . . ? C27C N3 Pd1 113.2(12) . . ? C19D N3 Pd1 109.3(9) . . ? C18C N3 Pd1 108.5(6) . . ? C18D N3 Pd1 112.7(8) . . ? C27D N3 Pd1 113.3(19) . . ? C19C N3 Pd1 101.6(8) . . ? C22D N4 C20C 116(2) . . ? C22D N4 C21D 127(3) . . ? C20C N4 C21D 80.3(13) . . ? C22D N4 C21C 97(3) . . ? C20C N4 C21C 106.7(10) . . ? C21D N4 C21C 32.7(14) . . ? C22D N4 C20D 99(2) . . ? C20C N4 C20D 25.5(12) . . ? C21D N4 C20D 105.8(15) . . ? C21C N4 C20D 130.2(13) . . ? C22D N4 C22C 10(3) . . ? C20C N4 C22C 123(2) . . ? C21D N4 C22C 133(3) . . ? C21C N4 C22C 101(2) . . ? C20D N4 C22C 103(2) . . ? C22D N4 Pd1 114.5(18) . . ? C20C N4 Pd1 108.8(10) . . ? C21D N4 Pd1 105.0(14) . . ? C21C N4 Pd1 112.9(9) . . ? C20D N4 Pd1 102.2(12) . . ? C22C N4 Pd1 104.6(16) . . ? C25 N5 C23 108.5(5) . . ? C25 N5 C24 109.0(7) . . ? C23 N5 C24 111.5(6) . . ? C25 N5 Pd2 113.2(4) . . ? C23 N5 Pd2 106.0(5) . . ? C24 N5 Pd2 108.6(4) . . ? C11 N6 C12 114.7(5) . . ? C13 N7 C11 114.2(5) . . ? C12 N8 C13 114.4(5) . . ? C10 N9 C6 117.8(5) . . ? C10 N9 Pd2 120.3(4) . . ? C6 N9 Pd2 121.5(4) . . ? N1 C1 C2 122.0(6) . . ? C1 C2 C3 120.2(6) . . ? C2 C3 C4 117.6(5) . . ? C2 C3 C12 121.9(5) . . ? C4 C3 C12 120.6(5) . . ? C5 C4 C3 119.1(6) . . ? N1 C5 C4 122.9(6) . . ? N9 C6 C7 122.9(5) . . ? C6 C7 C8 119.6(5) . . ? C7 C8 C9 118.2(5) . . ? C7 C8 C11 121.3(5) . . ? C9 C8 C11 120.4(5) . . ? C10 C9 C8 119.2(5) . . ? N9 C10 C9 122.2(5) . . ? N6 C11 N7 126.0(5) . . ? N6 C11 C8 117.6(5) . . ? N7 C11 C8 116.4(5) . . ? N8 C12 N6 125.2(5) . . ? N8 C12 C3 117.1(5) . . ? N6 C12 C3 117.7(5) . . ? N7 C13 N8 125.6(5) . . ? N7 C13 C16 118.2(5) . 12_776 ? N8 C13 C16 116.1(5) . 12_776 ? N2 C14 C15 122.6(5) . . ? C14 C15 C16 118.7(5) . . ? C17 C16 C15 118.3(5) . . ? C17 C16 C13 121.4(5) . 15_465 ? C15 C16 C13 120.3(5) . 15_465 ? C26 C17 C16 120.1(5) . . ? N5 C23 C23 109.5(5) . 6_474 ? N2 C26 C17 121.7(5) . . ? O101 C101 C102 108.7(16) . . ? F101 C102 F102 104.2(13) . . ? F101 C102 C101 111.3(14) . . ? F102 C102 C101 110.7(14) . . ? F101 C102 C103 106.1(12) . . ? F102 C102 C103 104.4(12) . . ? C101 C102 C103 119.0(13) . . ? F103 C103 F104 104.6(15) . . ? F103 C103 C104 113.5(13) . . ? F104 C103 C104 107.1(13) . . ? F103 C103 C102 106.9(13) . . ? F104 C103 C102 106.1(13) . . ? C104 C103 C102 117.7(12) . . ? F106 C104 F105 109.6(14) . . ? F106 C104 C105 114.6(13) . . ? F105 C104 C105 107.4(13) . . ? F106 C104 C103 101.2(15) . . ? F105 C104 C103 99.6(15) . . ? C105 C104 C103 123.1(11) . . ? F108 C105 F107 106.4(14) . . ? F108 C105 C104 105.7(12) . . ? F107 C105 C104 104.7(13) . . ? F108 C105 C106 112.5(13) . . ? F107 C105 C106 102.1(12) . . ? C104 C105 C106 123.9(11) . . ? F109 C106 F110 111.5(16) . . ? F109 C106 C105 107.7(13) . . ? F110 C106 C105 111.7(14) . . ? F109 C106 C107 108.7(13) . . ? F110 C106 C107 102.6(12) . . ? C105 C106 C107 114.5(12) . . ? F112 C107 F111 111.6(17) . . ? F112 C107 C108 109.6(16) . . ? F111 C107 C108 107.1(14) . . ? F112 C107 C106 108.0(16) . . ? F111 C107 C106 106.3(14) . . ? C108 C107 C106 114.4(13) . . ? F114 C108 F113 108.5(18) . . ? F114 C108 C109 111.2(16) . . ? F113 C108 C109 108.0(16) . . ? F114 C108 C107 106.9(15) . . ? F113 C108 C107 106.7(16) . . ? C109 C108 C107 115.3(16) . . ? O109 C109 C108 109.9(18) . . ? O5A N2A O6A 140.9(15) . . ? O5A N2A O4A 115.1(15) . . ? O6A N2A O4A 100.7(12) . . ? O9A N3A O8A 121.0(18) . . ? O9A N3A O7A 120.2(18) . . ? O8A N3A O7A 118.2(18) . . ? O11A N4A O10A 127(4) . . ? O11A N4A O12A 118(3) . . ? O10A N4A O12A 109(3) . . ? O15A N5A O13A 120(2) . . ? O15A N5A O14A 119(2) . . ? O13A N5A O14A 116(2) . . ? 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 N3 C19C C20C N4 63(3) . . . . ? N3 C19D C20D N4 -49(4) . . . . ? N2 Pd1 N1 C5 82.5(5) . . . . ? N4 Pd1 N1 C5 -179(100) . . . . ? N3 Pd1 N1 C5 -97.5(5) . . . . ? N2 Pd1 N1 C1 -88.8(5) . . . . ? N4 Pd1 N1 C1 10(21) . . . . ? N3 Pd1 N1 C1 91.1(5) . . . . ? N1 Pd1 N2 C14 88.8(5) . . . . ? N4 Pd1 N2 C14 -90.5(5) . . . . ? N3 Pd1 N2 C14 77(100) . . . . ? N1 Pd1 N2 C26 -85.6(5) . . . . ? N4 Pd1 N2 C26 95.1(5) . . . . ? N3 Pd1 N2 C26 -97(100) . . . . ? C20D C19D N3 C27C -102(3) . . . . ? C20D C19D N3 C18C 144(3) . . . . ? C20D C19D N3 C18D 163(3) . . . . ? C20D C19D N3 C27D -88(4) . . . . ? C20D C19D N3 C19C -43(3) . . . . ? C20D C19D N3 Pd1 37(4) . . . . ? C20C C19C N3 C27C -164(2) . . . . ? C20C C19C N3 C19D 63(3) . . . . ? C20C C19C N3 C18C 70(2) . . . . ? C20C C19C N3 C18D 100(3) . . . . ? C20C C19C N3 C27D -159(3) . . . . ? C20C C19C N3 Pd1 -46(2) . . . . ? N1 Pd1 N3 C27C -50.6(15) . . . . ? N2 Pd1 N3 C27C -39(100) . . . . ? N4 Pd1 N3 C27C 128.8(15) . . . . ? N1 Pd1 N3 C19D 165(2) . . . . ? N2 Pd1 N3 C19D 177(100) . . . . ? N4 Pd1 N3 C19D -15(2) . . . . ? N1 Pd1 N3 C18C 78.6(10) . . . . ? N2 Pd1 N3 C18C 90(100) . . . . ? N4 Pd1 N3 C18C -102.1(11) . . . . ? N1 Pd1 N3 C18D 40.3(14) . . . . ? N2 Pd1 N3 C18D 52(100) . . . . ? N4 Pd1 N3 C18D -140.4(14) . . . . ? N1 Pd1 N3 C27D -71.2(19) . . . . ? N2 Pd1 N3 C27D -59(100) . . . . ? N4 Pd1 N3 C27D 108.1(19) . . . . ? N1 Pd1 N3 C19C -163.5(10) . . . . ? N2 Pd1 N3 C19C -152(100) . . . . ? N4 Pd1 N3 C19C 15.8(10) . . . . ? C19C C20C N4 C22D 84(3) . . . . ? C19C C20C N4 C21D -149(3) . . . . ? C19C C20C N4 C21C -169(2) . . . . ? C19C C20C N4 C20D 32(3) . . . . ? C19C C20C N4 C22C 76(3) . . . . ? C19C C20C N4 Pd1 -47(2) . . . . ? C19D C20D N4 C22D 151(4) . . . . ? C19D C20D N4 C20C -75(5) . . . . ? C19D C20D N4 C21D -77(4) . . . . ? C19D C20D N4 C21C -102(4) . . . . ? C19D C20D N4 C22C 142(4) . . . . ? C19D C20D N4 Pd1 33(3) . . . . ? N1 Pd1 N4 C22D -32(21) . . . . ? N2 Pd1 N4 C22D 66(2) . . . . ? N3 Pd1 N4 C22D -114(2) . . . . ? N1 Pd1 N4 C20C 99(20) . . . . ? N2 Pd1 N4 C20C -162.2(13) . . . . ? N3 Pd1 N4 C20C 17.8(13) . . . . ? N1 Pd1 N4 C21D -176(100) . . . . ? N2 Pd1 N4 C21D -77.6(16) . . . . ? N3 Pd1 N4 C21D 102.5(16) . . . . ? N1 Pd1 N4 C21C -142(20) . . . . ? N2 Pd1 N4 C21C -43.9(12) . . . . ? N3 Pd1 N4 C21C 136.1(12) . . . . ? N1 Pd1 N4 C20D 74(20) . . . . ? N2 Pd1 N4 C20D 172.2(14) . . . . ? N3 Pd1 N4 C20D -7.8(14) . . . . ? N1 Pd1 N4 C22C -34(21) . . . . ? N2 Pd1 N4 C22C 65(2) . . . . ? N3 Pd1 N4 C22C -115(2) . . . . ? N9 Pd2 N5 C25 -47.0(5) . . . . ? N9 Pd2 N5 C25 -150(100) 6_474 . . . ? N5 Pd2 N5 C25 132.8(6) 6_474 . . . ? N9 Pd2 N5 C23 -165.9(4) . . . . ? N9 Pd2 N5 C23 91(100) 6_474 . . . ? N5 Pd2 N5 C23 13.9(4) 6_474 . . . ? N9 Pd2 N5 C24 74.1(5) . . . . ? N9 Pd2 N5 C24 -29(100) 6_474 . . . ? N5 Pd2 N5 C24 -106.0(6) 6_474 . . . ? N9 Pd2 N9 C10 -84.6(5) 6_474 . . . ? N5 Pd2 N9 C10 95.5(5) . . . . ? N5 Pd2 N9 C10 19(100) 6_474 . . . ? N9 Pd2 N9 C6 87.8(5) 6_474 . . . ? N5 Pd2 N9 C6 -92.1(5) . . . . ? N5 Pd2 N9 C6 -169(100) 6_474 . . . ? C5 N1 C1 C2 0.8(10) . . . . ? Pd1 N1 C1 C2 172.3(5) . . . . ? N1 C1 C2 C3 0.3(11) . . . . ? C1 C2 C3 C4 -1.0(10) . . . . ? C1 C2 C3 C12 179.4(6) . . . . ? C2 C3 C4 C5 0.6(10) . . . . ? C12 C3 C4 C5 -179.8(6) . . . . ? C1 N1 C5 C4 -1.2(10) . . . . ? Pd1 N1 C5 C4 -172.8(5) . . . . ? C3 C4 C5 N1 0.5(11) . . . . ? C10 N9 C6 C7 0.1(10) . . . . ? Pd2 N9 C6 C7 -172.5(5) . . . . ? N9 C6 C7 C8 -0.4(11) . . . . ? C6 C7 C8 C9 0.6(10) . . . . ? C6 C7 C8 C11 177.6(6) . . . . ? C7 C8 C9 C10 -0.5(9) . . . . ? C11 C8 C9 C10 -177.5(6) . . . . ? C6 N9 C10 C9 0.0(9) . . . . ? Pd2 N9 C10 C9 172.7(5) . . . . ? C8 C9 C10 N9 0.3(10) . . . . ? C12 N6 C11 N7 1.0(9) . . . . ? C12 N6 C11 C8 -178.3(5) . . . . ? C13 N7 C11 N6 -1.3(9) . . . . ? C13 N7 C11 C8 178.0(5) . . . . ? C7 C8 C11 N6 0.3(9) . . . . ? C9 C8 C11 N6 177.2(6) . . . . ? C7 C8 C11 N7 -179.1(6) . . . . ? C9 C8 C11 N7 -2.2(9) . . . . ? C13 N8 C12 N6 -1.3(9) . . . . ? C13 N8 C12 C3 -179.5(5) . . . . ? C11 N6 C12 N8 0.4(9) . . . . ? C11 N6 C12 C3 178.6(5) . . . . ? C2 C3 C12 N8 177.1(6) . . . . ? C4 C3 C12 N8 -2.5(9) . . . . ? C2 C3 C12 N6 -1.2(9) . . . . ? C4 C3 C12 N6 179.2(6) . . . . ? C11 N7 C13 N8 0.3(9) . . . . ? C11 N7 C13 C16 -180.0(5) . . . 12_776 ? C12 N8 C13 N7 0.8(9) . . . . ? C12 N8 C13 C16 -178.8(5) . . . 12_776 ? C26 N2 C14 C15 2.0(9) . . . . ? Pd1 N2 C14 C15 -172.6(5) . . . . ? N2 C14 C15 C16 -2.0(10) . . . . ? C14 C15 C16 C17 1.1(10) . . . . ? C14 C15 C16 C13 -179.9(6) . . . 15_465 ? C15 C16 C17 C26 -0.4(9) . . . . ? C13 C16 C17 C26 -179.4(6) 15_465 . . . ? C25 N5 C23 C23 -161.6(8) . . . 6_474 ? C24 N5 C23 C23 78.3(10) . . . 6_474 ? Pd2 N5 C23 C23 -39.8(9) . . . 6_474 ? C14 N2 C26 C17 -1.2(9) . . . . ? Pd1 N2 C26 C17 173.3(5) . . . . ? C16 C17 C26 N2 0.5(10) . . . . ? O101 C101 C102 F101 -58(3) . . . . ? O101 C101 C102 F102 -173(2) . . . . ? O101 C101 C102 C103 66(3) . . . . ? F101 C102 C103 F103 74.6(18) . . . . ? F102 C102 C103 F103 -175.7(17) . . . . ? C101 C102 C103 F103 -52(2) . . . . ? F101 C102 C103 F104 -174.2(17) . . . . ? F102 C102 C103 F104 -64.5(19) . . . . ? C101 C102 C103 F104 60(2) . . . . ? F101 C102 C103 C104 -54.4(19) . . . . ? F102 C102 C103 C104 55.3(19) . . . . ? C101 C102 C103 C104 179.3(18) . . . . ? F103 C103 C104 F106 173.2(17) . . . . ? F104 C103 C104 F106 58.3(18) . . . . ? C102 C103 C104 F106 -61.0(18) . . . . ? F103 C103 C104 F105 -74.4(18) . . . . ? F104 C103 C104 F105 170.7(16) . . . . ? C102 C103 C104 F105 51.4(19) . . . . ? F103 C103 C104 C105 44(2) . . . . ? F104 C103 C104 C105 -71.2(19) . . . . ? C102 C103 C104 C105 169.5(14) . . . . ? F106 C104 C105 F108 -154.5(19) . . . . ? F105 C104 C105 F108 83.5(18) . . . . ? C103 C104 C105 F108 -31(2) . . . . ? F106 C104 C105 F107 -42(2) . . . . ? F105 C104 C105 F107 -164.3(17) . . . . ? C103 C104 C105 F107 81.3(18) . . . . ? F106 C104 C105 C106 74(2) . . . . ? F105 C104 C105 C106 -48(2) . . . . ? C103 C104 C105 C106 -162.6(16) . . . . ? F108 C105 C106 F109 -157.9(18) . . . . ? F107 C105 C106 F109 88.4(18) . . . . ? C104 C105 C106 F109 -29(2) . . . . ? F108 C105 C106 F110 -35(2) . . . . ? F107 C105 C106 F110 -148.8(18) . . . . ? C104 C105 C106 F110 93.9(19) . . . . ? F108 C105 C106 C107 81.0(18) . . . . ? F107 C105 C106 C107 -32.7(18) . . . . ? C104 C105 C106 C107 -149.9(16) . . . . ? F109 C106 C107 F112 -54(2) . . . . ? F110 C106 C107 F112 -172(2) . . . . ? C105 C106 C107 F112 67(2) . . . . ? F109 C106 C107 F111 -174(2) . . . . ? F110 C106 C107 F111 68(2) . . . . ? C105 C106 C107 F111 -53(2) . . . . ? F109 C106 C107 C108 68(2) . . . . ? F110 C106 C107 C108 -50(2) . . . . ? C105 C106 C107 C108 -171.2(17) . . . . ? F112 C107 C108 F114 43(3) . . . . ? F111 C107 C108 F114 164(2) . . . . ? C106 C107 C108 F114 -79(2) . . . . ? F112 C107 C108 F113 159(3) . . . . ? F111 C107 C108 F113 -80(3) . . . . ? C106 C107 C108 F113 37(3) . . . . ? F112 C107 C108 C109 -82(3) . . . . ? F111 C107 C108 C109 40(3) . . . . ? C106 C107 C108 C109 157(2) . . . . ? F114 C108 C109 O109 94(4) . . . . ? F113 C108 C109 O109 -25(5) . . . . ? C107 C108 C109 O109 -144(4) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 1.076 _refine_diff_density_min -1.073 _refine_diff_density_rms 0.138