# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global # Attachment '3.cif' data_shelxl2 #TrackingRef '3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H43 B2 F8 N8 O4 Pd3' _chemical_formula_sum 'C54 H43 B2 F8 N8 O4 Pd3' _chemical_formula_weight 1360.78 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' B B 0.0013 0.0007 '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' N N 0.0061 0.0033 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.2696(19) _cell_length_b 16.6999(19) _cell_length_c 22.126(3) _cell_angle_alpha 81.787(3) _cell_angle_beta 71.232(3) _cell_angle_gamma 64.084(3) _cell_volume 5119.6(10) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 18217 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 27.53 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.765 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2700 _exptl_absorpt_coefficient_mu 1.128 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8058 _exptl_absorpt_correction_T_max 0.8058 _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51000 _diffrn_reflns_av_R_equivalents 0.0300 _diffrn_reflns_av_sigmaI/netI 0.0390 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 27.48 _reflns_number_total 23379 _reflns_number_gt 20136 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'RAPID AUTO (Rigaku)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0525P)^2^+25.2144P] 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 23379 _refine_ls_number_parameters 1409 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0544 _refine_ls_R_factor_gt 0.0456 _refine_ls_wR_factor_ref 0.1280 _refine_ls_wR_factor_gt 0.1226 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.001 _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 0.60794(2) 0.32097(2) 0.405861(15) 0.01849(8) Uani 1 1 d . . . Pd2 Pd 0.75430(2) 0.17311(2) 0.365451(15) 0.01817(8) Uani 1 1 d . . . Pd3 Pd 0.59550(2) 0.13553(2) 0.375771(15) 0.01876(8) Uani 1 1 d . . . Pd4 Pd 0.29475(2) 0.20533(2) 0.105325(15) 0.01929(8) Uani 1 1 d . . . Pd5 Pd 0.27552(2) 0.35118(2) 0.148205(15) 0.01792(8) Uani 1 1 d . . . Pd6 Pd 0.09323(2) 0.38751(2) 0.132766(15) 0.01826(8) Uani 1 1 d . . . F1 F 0.2935(3) 0.4214(3) 0.37452(19) 0.0528(9) Uani 1 1 d . . . F2 F 0.1553(2) 0.4111(3) 0.38393(18) 0.0488(9) Uani 1 1 d . . . F3 F 0.2934(3) 0.2905(3) 0.3623(2) 0.0656(12) Uani 1 1 d . . . F4 F 0.2343(3) 0.3511(4) 0.4592(2) 0.0725(13) Uani 1 1 d . . . F5 F 0.6301(3) 0.1435(3) -0.2752(2) 0.0680(12) Uani 1 1 d . . . F6 F 0.7283(3) 0.1161(4) -0.2171(2) 0.0828(17) Uani 1 1 d . . . F7 F 0.5924(3) 0.2439(3) -0.2026(2) 0.0630(12) Uani 1 1 d . . . F8 F 0.7157(2) 0.2259(2) -0.29239(17) 0.0480(9) Uani 1 1 d . . . F9 F -0.1047(3) 1.1105(3) 0.1234(2) 0.0708(13) Uani 1 1 d . . . F10 F -0.0064(3) 1.1703(3) 0.0552(2) 0.0737(14) Uani 1 1 d . . . F11 F 0.0384(3) 1.0788(3) 0.1332(2) 0.0696(14) Uani 1 1 d . . . F12 F -0.0816(3) 1.2162(3) 0.1569(2) 0.0536(10) Uani 1 1 d . . . F13 F 0.2045(7) 0.2682(6) -0.3010(5) 0.194(5) Uani 1 1 d . . . F14 F 0.1617(6) 0.3949(6) -0.3453(3) 0.127(3) Uani 1 1 d . . . F15 F 0.0712(5) 0.3871(6) -0.2518(4) 0.149(3) Uani 1 1 d . . . F16 F 0.2099(6) 0.3813(5) -0.2617(3) 0.129(3) Uani 1 1 d . . . O1 O 0.0515(12) 0.6084(15) 0.4831(5) 0.275(12) Uani 1 1 d . . . O2 O 0.0642(8) 0.6733(8) 0.3946(6) 0.152(4) Uani 1 1 d . . . O3 O 0.3676(4) 0.2671(3) -0.1200(2) 0.0578(13) Uani 1 1 d . . . O4 O 0.3647(4) 0.3717(3) -0.1905(2) 0.0664(16) Uani 1 1 d . . . O5 O 0.130(2) 0.9085(17) 0.0165(9) 0.166(9) Uiso 0.50 1 d PD A 1 O6 O 0.1487(10) 0.8352(9) 0.1086(6) 0.080(3) Uiso 0.50 1 d PD A 1 C107 C 0.0072(12) 0.9032(15) 0.0892(11) 0.092(6) Uiso 0.50 1 d PD A 1 O7 O 0.1925(11) 0.8686(12) 0.0390(8) 0.116(5) Uiso 0.50 1 d PD A 2 O8 O 0.0880(10) 0.8445(9) 0.1292(6) 0.078(3) Uiso 0.50 1 d PD A 2 C108 C 0.0385(13) 0.9266(12) 0.0414(9) 0.074(5) Uiso 0.50 1 d PD A 2 O9 O 0.3059(13) 0.0812(14) -0.2294(10) 0.126(7) Uiso 0.50 1 d PD B 1 O10 O 0.1618(13) 0.1655(11) -0.1609(8) 0.111(5) Uiso 0.50 1 d PD B 1 C109 C 0.1624(10) 0.0864(9) -0.2343(6) 0.049(3) Uiso 0.50 1 d PD B 1 O11 O 0.2779(11) 0.0733(10) -0.2510(7) 0.088(4) Uiso 0.50 1 d PD B 2 O12 O 0.2293(15) 0.1568(12) -0.1709(9) 0.120(6) Uiso 0.50 1 d PD B 2 C110 C 0.1127(15) 0.1531(17) -0.2117(12) 0.103(7) Uiso 0.50 1 d PD B 2 N1 N 0.4802(3) 0.3981(3) 0.47955(18) 0.0217(8) Uani 1 1 d . . . N2 N 0.6664(3) 0.3356(3) 0.47505(17) 0.0211(8) Uani 1 1 d . . . N3 N 0.7746(3) 0.1166(3) 0.45669(19) 0.0241(8) Uani 1 1 d . . . N4 N 0.8853(3) 0.0579(3) 0.33643(19) 0.0239(8) Uani 1 1 d . . . N5 N 0.6753(3) 0.0102(3) 0.41467(18) 0.0225(8) Uani 1 1 d . . . N6 N 0.5089(3) 0.1456(3) 0.47210(17) 0.0226(8) Uani 1 1 d . . . N7 N 0.3001(3) 0.1182(3) 0.04017(18) 0.0230(8) Uani 1 1 d . . . N8 N 0.4310(3) 0.1790(3) 0.03615(17) 0.0214(8) Uani 1 1 d . . . N9 N 0.3331(3) 0.4080(3) 0.05959(18) 0.0233(8) Uani 1 1 d . . . N10 N 0.2727(3) 0.4672(3) 0.18120(18) 0.0227(8) Uani 1 1 d . . . N11 N 0.0999(3) 0.5095(3) 0.09103(19) 0.0240(8) Uani 1 1 d . . . N12 N 0.1051(3) 0.3727(3) 0.03603(18) 0.0232(8) Uani 1 1 d . . . N13 N 0.0273(7) 0.6330(9) 0.4308(6) 0.118(4) Uani 1 1 d . . . N14 N 0.3762(4) 0.2947(4) -0.1746(3) 0.0463(12) Uani 1 1 d . . . N15 N 0.1121(6) 0.8778(5) 0.0708(4) 0.077(2) Uiso 1 1 d D . . N16 N 0.2139(11) 0.1121(11) -0.2073(8) 0.188(6) Uiso 1 1 d D . . C1 C 0.5586(3) 0.3202(3) 0.33092(19) 0.0186(8) Uani 1 1 d . . . H1 H 0.5160 0.3814 0.3201 0.022 Uiso 1 1 calc R . . C2 C 0.6571(3) 0.2994(3) 0.29935(19) 0.0181(8) Uani 1 1 d . . . C3 C 0.7206(3) 0.2083(3) 0.2817(2) 0.0187(8) Uani 1 1 d . . . H3 H 0.7771 0.2026 0.2441 0.022 Uiso 1 1 calc R . . C4 C 0.6764(3) 0.1479(3) 0.2780(2) 0.0208(9) Uani 1 1 d . . . H4 H 0.7195 0.0914 0.2534 0.025 Uiso 1 1 calc R . . C5 C 0.5780(3) 0.1800(3) 0.2851(2) 0.0206(9) Uani 1 1 d . . . C6 C 0.5220(3) 0.2531(3) 0.3287(2) 0.0204(9) Uani 1 1 d . . . H6 H 0.4511 0.2747 0.3402 0.024 Uiso 1 1 calc R . . C7 C 0.6916(3) 0.3715(3) 0.2677(2) 0.0227(9) Uani 1 1 d . . . C8 C 0.6393(4) 0.4294(3) 0.2173(2) 0.0255(10) Uani 1 1 d . . . C9 C 0.6122(4) 0.3748(3) 0.1856(2) 0.0239(9) Uani 1 1 d . . . C10 C 0.6808(4) 0.2983(3) 0.1513(2) 0.0244(9) Uani 1 1 d . . . H10 H 0.7453 0.2908 0.1342 0.029 Uiso 1 1 calc R . . C11 C 0.6549(3) 0.2327(3) 0.1421(2) 0.0249(10) Uani 1 1 d . . . H11 H 0.7018 0.1808 0.1184 0.030 Uiso 1 1 calc R . . C12 C 0.5606(4) 0.2429(3) 0.1675(2) 0.0244(10) Uani 1 1 d . . . C13 C 0.4903(4) 0.3255(4) 0.1915(2) 0.0281(10) Uani 1 1 d . . . H13 H 0.4248 0.3371 0.2017 0.034 Uiso 1 1 calc R . . C14 C 0.5160(4) 0.3909(3) 0.2006(2) 0.0269(10) Uani 1 1 d . . . H14 H 0.4677 0.4472 0.2171 0.032 Uiso 1 1 calc R . . C15 C 0.5393(4) 0.1618(4) 0.1845(2) 0.0308(11) Uani 1 1 d . . . C16 C 0.5341(4) 0.1365(3) 0.2565(2) 0.0252(10) Uani 1 1 d . . . C17 C 0.3892(3) 0.4271(3) 0.4819(2) 0.0265(10) Uani 1 1 d . . . H17 H 0.3742 0.4310 0.4431 0.032 Uiso 1 1 calc R . . C18 C 0.3142(4) 0.4522(3) 0.5387(3) 0.0320(11) Uani 1 1 d . . . H18 H 0.2500 0.4725 0.5382 0.038 Uiso 1 1 calc R . . C19 C 0.3348(4) 0.4470(3) 0.5950(3) 0.0327(11) Uani 1 1 d . . . H19 H 0.2849 0.4624 0.6341 0.039 Uiso 1 1 calc R . . C20 C 0.4305(4) 0.4188(3) 0.5946(2) 0.0271(10) Uani 1 1 d . . . C21 C 0.4585(4) 0.4116(4) 0.6509(2) 0.0362(12) Uani 1 1 d . . . H21 H 0.4117 0.4236 0.6914 0.043 Uiso 1 1 calc R . . C22 C 0.5500(4) 0.3883(4) 0.6473(2) 0.0363(13) Uani 1 1 d . . . H22 H 0.5663 0.3864 0.6852 0.044 Uiso 1 1 calc R . . C23 C 0.6234(4) 0.3662(3) 0.5877(2) 0.0271(10) Uani 1 1 d . . . C24 C 0.7205(4) 0.3428(3) 0.5812(2) 0.0314(11) Uani 1 1 d . . . H24 H 0.7399 0.3433 0.6173 0.038 Uiso 1 1 calc R . . C25 C 0.7865(4) 0.3196(3) 0.5223(2) 0.0297(10) Uani 1 1 d . . . H25 H 0.8511 0.3081 0.5165 0.036 Uiso 1 1 calc R . . C26 C 0.7571(3) 0.3131(3) 0.4707(2) 0.0233(9) Uani 1 1 d . . . H26 H 0.8042 0.2917 0.4310 0.028 Uiso 1 1 calc R . . C27 C 0.5992(3) 0.3656(3) 0.5324(2) 0.0210(9) Uani 1 1 d . . . C28 C 0.5005(3) 0.3948(3) 0.5355(2) 0.0224(9) Uani 1 1 d . . . C29 C 0.7163(4) 0.1396(3) 0.5153(2) 0.0290(10) Uani 1 1 d . . . H29 H 0.6572 0.1904 0.5202 0.035 Uiso 1 1 calc R . . C30 C 0.7366(5) 0.0936(4) 0.5701(2) 0.0367(13) Uani 1 1 d . . . H30 H 0.6926 0.1129 0.6111 0.044 Uiso 1 1 calc R . . C31 C 0.8215(5) 0.0199(4) 0.5636(3) 0.0393(14) Uani 1 1 d . . . H31 H 0.8384 -0.0106 0.6005 0.047 Uiso 1 1 calc R . . C32 C 0.8833(4) -0.0105(4) 0.5028(3) 0.0349(12) Uani 1 1 d . . . C33 C 0.9710(5) -0.0888(4) 0.4916(3) 0.0459(16) Uani 1 1 d . . . H33 H 0.9892 -0.1233 0.5269 0.055 Uiso 1 1 calc R . . C34 C 1.0284(4) -0.1151(4) 0.4320(4) 0.0457(16) Uani 1 1 d . . . H34 H 1.0868 -0.1669 0.4262 0.055 Uiso 1 1 calc R . . C35 C 1.0025(4) -0.0656(3) 0.3772(3) 0.0332(12) Uani 1 1 d . . . C36 C 1.0596(4) -0.0916(4) 0.3144(3) 0.0431(15) Uani 1 1 d . . . H36 H 1.1190 -0.1426 0.3066 0.052 Uiso 1 1 calc R . . C37 C 1.0289(4) -0.0427(4) 0.2641(3) 0.0403(13) Uani 1 1 d . . . H37 H 1.0668 -0.0584 0.2213 0.048 Uiso 1 1 calc R . . C38 C 0.9401(4) 0.0312(3) 0.2780(3) 0.0301(11) Uani 1 1 d . . . H38 H 0.9181 0.0638 0.2433 0.036 Uiso 1 1 calc R . . C39 C 0.9162(3) 0.0105(3) 0.3866(2) 0.0263(10) Uani 1 1 d . . . C40 C 0.8569(4) 0.0403(3) 0.4495(2) 0.0266(10) Uani 1 1 d . . . C41 C 0.7553(4) -0.0559(3) 0.3859(2) 0.0276(10) Uani 1 1 d . . . H41 H 0.7831 -0.0510 0.3414 0.033 Uiso 1 1 calc R . . C42 C 0.8016(4) -0.1335(4) 0.4178(3) 0.0346(12) Uani 1 1 d . . . H42 H 0.8595 -0.1796 0.3953 0.042 Uiso 1 1 calc R . . C43 C 0.7618(4) -0.1417(4) 0.4819(3) 0.0354(12) Uani 1 1 d . . . H43 H 0.7920 -0.1936 0.5044 0.042 Uiso 1 1 calc R . . C44 C 0.6763(4) -0.0729(3) 0.5139(2) 0.0289(11) Uani 1 1 d . . . C45 C 0.6288(5) -0.0757(4) 0.5807(3) 0.0376(13) Uani 1 1 d . . . H45 H 0.6558 -0.1266 0.6051 0.045 Uiso 1 1 calc R . . C46 C 0.5470(5) -0.0077(4) 0.6093(2) 0.0374(13) Uani 1 1 d . . . H46 H 0.5176 -0.0117 0.6536 0.045 Uiso 1 1 calc R . . C47 C 0.5028(4) 0.0708(4) 0.5748(2) 0.0275(10) Uani 1 1 d . . . C48 C 0.4175(4) 0.1422(4) 0.6017(2) 0.0345(12) Uani 1 1 d . . . H48 H 0.3857 0.1419 0.6460 0.041 Uiso 1 1 calc R . . C49 C 0.3792(4) 0.2127(4) 0.5646(2) 0.0332(11) Uani 1 1 d . . . H49 H 0.3208 0.2619 0.5825 0.040 Uiso 1 1 calc R . . C50 C 0.4276(4) 0.2111(3) 0.4995(2) 0.0272(10) Uani 1 1 d . . . H50 H 0.4001 0.2600 0.4737 0.033 Uiso 1 1 calc R . . C51 C 0.5473(3) 0.0742(3) 0.5085(2) 0.0228(9) Uani 1 1 d . . . C52 C 0.6347(4) 0.0028(3) 0.4784(2) 0.0235(9) Uani 1 1 d . . . C53 C 0.1780(3) 0.2055(3) 0.17964(19) 0.0198(9) Uani 1 1 d . . . H53 H 0.1807 0.1443 0.1899 0.024 Uiso 1 1 calc R . . C54 C 0.2296(3) 0.2261(3) 0.21266(19) 0.0190(8) Uani 1 1 d . . . C55 C 0.1957(3) 0.3174(3) 0.23063(19) 0.0187(8) Uani 1 1 d . . . H55 H 0.2120 0.3230 0.2692 0.022 Uiso 1 1 calc R . . C56 C 0.0954(3) 0.3788(3) 0.23188(19) 0.0195(8) Uani 1 1 d . . . H56 H 0.0660 0.4360 0.2556 0.023 Uiso 1 1 calc R . . C57 C 0.0319(3) 0.3461(3) 0.22418(19) 0.0198(9) Uani 1 1 d . . . C58 C 0.0801(3) 0.2728(3) 0.1811(2) 0.0207(9) Uani 1 1 d . . . H58 H 0.0389 0.2514 0.1691 0.025 Uiso 1 1 calc R . . C59 C 0.2989(3) 0.1519(3) 0.2449(2) 0.0231(9) Uani 1 1 d . . . C60 C 0.2529(3) 0.0931(3) 0.2921(2) 0.0272(10) Uani 1 1 d . . . C61 C 0.1490(3) 0.1496(3) 0.3247(2) 0.0230(9) Uani 1 1 d . . . C62 C 0.1217(3) 0.2249(3) 0.3605(2) 0.0238(9) Uani 1 1 d . . . H62 H 0.1653 0.2285 0.3790 0.029 Uiso 1 1 calc R . . C63 C 0.0314(3) 0.2939(3) 0.3691(2) 0.0263(10) Uani 1 1 d . . . H63 H 0.0138 0.3452 0.3925 0.032 Uiso 1 1 calc R . . C64 C -0.0340(3) 0.2881(3) 0.3430(2) 0.0257(10) Uani 1 1 d . . . C65 C -0.0134(3) 0.2070(4) 0.3189(2) 0.0270(10) Uani 1 1 d . . . H65 H -0.0616 0.1986 0.3088 0.032 Uiso 1 1 calc R . . C66 C 0.0775(4) 0.1380(3) 0.3094(2) 0.0255(10) Uani 1 1 d . . . H66 H 0.0913 0.0829 0.2925 0.031 Uiso 1 1 calc R . . C67 C -0.1097(3) 0.3724(4) 0.3256(2) 0.0278(10) Uani 1 1 d . . . C68 C -0.0755(3) 0.3900(3) 0.2518(2) 0.0250(10) Uani 1 1 d . . . C69 C 0.2326(4) 0.0927(3) 0.0413(3) 0.0295(10) Uani 1 1 d . . . H69 H 0.1808 0.1027 0.0791 0.035 Uiso 1 1 calc R . . C70 C 0.2340(4) 0.0522(4) -0.0101(3) 0.0378(13) Uani 1 1 d . . . H70 H 0.1830 0.0373 -0.0080 0.045 Uiso 1 1 calc R . . C71 C 0.3113(4) 0.0342(4) -0.0641(3) 0.0414(13) Uani 1 1 d . . . H71 H 0.3139 0.0068 -0.0999 0.050 Uiso 1 1 calc R . . C72 C 0.3861(4) 0.0562(3) -0.0664(3) 0.0304(11) Uani 1 1 d . . . C73 C 0.4717(4) 0.0360(3) -0.1191(3) 0.0343(12) Uani 1 1 d . . . H73 H 0.4789 0.0065 -0.1554 0.041 Uiso 1 1 calc R . . C74 C 0.5418(4) 0.0576(3) -0.1183(2) 0.0319(11) Uani 1 1 d . . . H74 H 0.5984 0.0413 -0.1532 0.038 Uiso 1 1 calc R . . C75 C 0.5326(3) 0.1055(3) -0.0651(2) 0.0252(10) Uani 1 1 d . . . C76 C 0.6030(4) 0.1305(3) -0.0625(2) 0.0284(10) Uani 1 1 d . . . H76 H 0.6607 0.1158 -0.0964 0.034 Uiso 1 1 calc R . . C77 C 0.5877(3) 0.1768(3) -0.0103(2) 0.0268(10) Uani 1 1 d . . . H77 H 0.6357 0.1920 -0.0066 0.032 Uiso 1 1 calc R . . C78 C 0.5000(3) 0.2010(3) 0.0373(2) 0.0235(9) Uani 1 1 d . . . H78 H 0.4890 0.2350 0.0723 0.028 Uiso 1 1 calc R . . C79 C 0.4480(3) 0.1289(3) -0.0138(2) 0.0210(9) Uani 1 1 d . . . C80 C 0.3763(3) 0.1009(3) -0.0135(2) 0.0235(9) Uani 1 1 d . . . C81 C 0.3521(3) 0.3857(3) 0.0001(2) 0.0275(10) Uani 1 1 d . . . H81 H 0.3442 0.3351 -0.0072 0.033 Uiso 1 1 calc R . . C82 C 0.3834(4) 0.4335(4) -0.0530(2) 0.0360(12) Uani 1 1 d . . . H82 H 0.3961 0.4151 -0.0950 0.043 Uiso 1 1 calc R . . C83 C 0.3952(4) 0.5052(4) -0.0441(3) 0.0411(14) Uani 1 1 d . . . H83 H 0.4189 0.5362 -0.0798 0.049 Uiso 1 1 calc R . . C84 C 0.3722(4) 0.5344(4) 0.0183(3) 0.0351(12) Uani 1 1 d . . . C85 C 0.3772(5) 0.6128(4) 0.0333(3) 0.0492(16) Uani 1 1 d . . . H85 H 0.3993 0.6469 -0.0007 0.059 Uiso 1 1 calc R . . C86 C 0.3521(6) 0.6396(4) 0.0932(3) 0.0533(18) Uani 1 1 d . . . H86 H 0.3581 0.6909 0.1009 0.064 Uiso 1 1 calc R . . C87 C 0.3161(5) 0.5916(4) 0.1455(3) 0.0406(13) Uani 1 1 d . . . C88 C 0.2857(5) 0.6184(4) 0.2093(3) 0.0509(16) Uani 1 1 d . . . H88 H 0.2909 0.6692 0.2193 0.061 Uiso 1 1 calc R . . C89 C 0.2486(5) 0.5708(4) 0.2569(3) 0.0465(15) Uani 1 1 d . . . H89 H 0.2270 0.5884 0.3002 0.056 Uiso 1 1 calc R . . C90 C 0.2432(4) 0.4958(4) 0.2404(2) 0.0314(11) Uani 1 1 d . . . H90 H 0.2168 0.4636 0.2737 0.038 Uiso 1 1 calc R . . C91 C 0.3101(3) 0.5138(3) 0.1335(2) 0.0260(10) Uani 1 1 d . . . C92 C 0.3398(3) 0.4837(3) 0.0693(2) 0.0260(10) Uani 1 1 d . . . C93 C 0.0929(4) 0.5777(3) 0.1193(3) 0.0298(10) Uani 1 1 d . . . H93 H 0.0803 0.5767 0.1644 0.036 Uiso 1 1 calc R . . C94 C 0.1036(4) 0.6513(4) 0.0848(3) 0.0401(13) Uani 1 1 d . . . H94 H 0.0994 0.6989 0.1064 0.048 Uiso 1 1 calc R . . C95 C 0.1201(4) 0.6548(4) 0.0203(3) 0.0412(14) Uani 1 1 d . . . H95 H 0.1276 0.7046 -0.0033 0.049 Uiso 1 1 calc R . . C96 C 0.1260(4) 0.5849(4) -0.0110(3) 0.0361(13) Uani 1 1 d . . . C97 C 0.1409(4) 0.5818(4) -0.0785(3) 0.0424(15) Uani 1 1 d . . . H97 H 0.1472 0.6305 -0.1044 0.051 Uiso 1 1 calc R . . C98 C 0.1463(4) 0.5127(4) -0.1060(3) 0.0402(14) Uani 1 1 d . . . H98 H 0.1582 0.5127 -0.1509 0.048 Uiso 1 1 calc R . . C99 C 0.1346(3) 0.4386(4) -0.0690(2) 0.0332(12) Uani 1 1 d . . . C100 C 0.1370(4) 0.3662(4) -0.0945(2) 0.0391(14) Uani 1 1 d . . . H100 H 0.1484 0.3630 -0.1392 0.047 Uiso 1 1 calc R . . C101 C 0.1230(4) 0.2996(4) -0.0555(3) 0.0384(13) Uani 1 1 d . . . H101 H 0.1244 0.2498 -0.0726 0.046 Uiso 1 1 calc R . . C102 C 0.1066(4) 0.3057(4) 0.0102(2) 0.0290(10) Uani 1 1 d . . . H102 H 0.0961 0.2594 0.0372 0.035 Uiso 1 1 calc R . . C103 C 0.1192(3) 0.4392(3) -0.0027(2) 0.0252(10) Uani 1 1 d . . . C104 C 0.1151(3) 0.5127(3) 0.0264(2) 0.0254(10) Uani 1 1 d . . . C105 C -0.0287(8) 0.5911(8) 0.4219(8) 0.147(7) Uani 1 1 d . . . H10D H -0.0917 0.6367 0.4208 0.176 Uiso 1 1 calc R . . H10E H -0.0362 0.5499 0.4573 0.176 Uiso 1 1 calc R . . H10F H 0.0037 0.5582 0.3816 0.176 Uiso 1 1 calc R . . C106 C 0.3992(6) 0.2326(5) -0.2242(4) 0.0589(19) Uani 1 1 d . . . H10A H 0.3728 0.1889 -0.2057 0.071 Uiso 1 1 calc R . . H10B H 0.4687 0.2018 -0.2417 0.071 Uiso 1 1 calc R . . H10C H 0.3715 0.2655 -0.2583 0.071 Uiso 1 1 calc R . . B1 B 0.2419(4) 0.3705(4) 0.3966(3) 0.0345(13) Uani 1 1 d . . . B2 B 0.6661(5) 0.1834(5) -0.2468(3) 0.0403(15) Uani 1 1 d . . . B3 B -0.0387(5) 1.1440(5) 0.1164(3) 0.0387(14) Uani 1 1 d . . . B4 B 0.1549(9) 0.3547(7) -0.2862(5) 0.078(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.01856(16) 0.02192(16) 0.01396(15) -0.00001(12) -0.00539(12) -0.00709(13) Pd2 0.01691(16) 0.02045(16) 0.01652(15) 0.00272(12) -0.00657(12) -0.00686(13) Pd3 0.01836(16) 0.02231(17) 0.01543(15) 0.00355(12) -0.00443(12) -0.00973(13) Pd4 0.01857(16) 0.02129(16) 0.01602(15) -0.00109(12) -0.00129(12) -0.00886(13) Pd5 0.01882(16) 0.02043(16) 0.01526(15) 0.00220(12) -0.00362(12) -0.01046(13) Pd6 0.01927(16) 0.02097(16) 0.01422(15) 0.00298(12) -0.00455(12) -0.00924(13) F1 0.061(2) 0.052(2) 0.064(2) 0.0108(19) -0.034(2) -0.033(2) F2 0.0323(18) 0.052(2) 0.060(2) -0.0016(18) -0.0222(16) -0.0086(16) F3 0.0293(19) 0.056(2) 0.109(4) -0.037(2) -0.011(2) -0.0105(18) F4 0.075(3) 0.100(4) 0.046(2) 0.023(2) -0.031(2) -0.037(3) F5 0.071(3) 0.079(3) 0.062(3) -0.030(2) 0.003(2) -0.046(3) F6 0.053(3) 0.102(4) 0.060(3) 0.039(3) -0.010(2) -0.019(3) F7 0.047(2) 0.074(3) 0.058(2) -0.034(2) 0.0115(18) -0.025(2) F8 0.0358(18) 0.048(2) 0.049(2) 0.0110(17) -0.0031(15) -0.0175(16) F9 0.042(2) 0.063(3) 0.106(4) -0.044(3) -0.001(2) -0.023(2) F10 0.070(3) 0.070(3) 0.048(2) 0.018(2) -0.009(2) -0.011(2) F11 0.0304(19) 0.068(3) 0.076(3) 0.037(2) -0.0070(19) -0.0066(18) F12 0.040(2) 0.055(2) 0.068(3) -0.0156(19) -0.0084(18) -0.0225(18) F13 0.181(9) 0.116(6) 0.214(10) -0.077(7) 0.071(8) -0.065(6) F14 0.143(6) 0.183(8) 0.096(5) 0.029(5) -0.056(4) -0.099(6) F15 0.088(5) 0.155(7) 0.135(6) -0.042(5) 0.047(4) -0.034(5) F16 0.144(7) 0.109(5) 0.101(5) 0.001(4) -0.052(5) -0.011(5) O1 0.32(2) 0.59(3) 0.089(7) -0.078(12) 0.010(9) -0.37(2) O2 0.120(8) 0.150(10) 0.176(11) -0.040(8) 0.004(7) -0.068(7) O3 0.054(3) 0.051(3) 0.055(3) 0.008(2) -0.010(2) -0.016(2) O4 0.097(4) 0.033(2) 0.047(3) 0.002(2) -0.003(3) -0.020(3) N1 0.0233(19) 0.0206(18) 0.0200(18) -0.0013(15) -0.0067(15) -0.0075(16) N2 0.0247(19) 0.0245(19) 0.0160(17) 0.0042(15) -0.0092(15) -0.0109(16) N3 0.029(2) 0.025(2) 0.0246(19) 0.0064(16) -0.0107(16) -0.0159(17) N4 0.0204(19) 0.0224(19) 0.031(2) 0.0022(16) -0.0089(16) -0.0104(16) N5 0.0223(19) 0.0233(19) 0.0231(18) 0.0047(15) -0.0065(15) -0.0119(16) N6 0.025(2) 0.029(2) 0.0168(17) 0.0017(15) -0.0039(15) -0.0163(17) N7 0.0228(19) 0.0170(18) 0.0255(19) -0.0023(15) -0.0045(15) -0.0061(15) N8 0.0211(19) 0.0222(19) 0.0161(17) -0.0001(14) -0.0023(14) -0.0069(15) N9 0.0201(19) 0.026(2) 0.0212(18) 0.0050(15) -0.0057(15) -0.0086(16) N10 0.025(2) 0.0217(19) 0.0232(19) 0.0011(15) -0.0088(15) -0.0111(16) N11 0.0204(19) 0.0228(19) 0.027(2) 0.0064(16) -0.0092(16) -0.0076(16) N12 0.0210(19) 0.028(2) 0.0178(17) 0.0034(15) -0.0073(15) -0.0080(16) N13 0.064(5) 0.158(10) 0.134(9) -0.076(8) 0.023(6) -0.063(6) N14 0.043(3) 0.040(3) 0.048(3) -0.004(2) -0.010(2) -0.011(2) C1 0.021(2) 0.022(2) 0.0129(18) 0.0013(16) -0.0088(16) -0.0069(17) C2 0.022(2) 0.024(2) 0.0107(17) 0.0019(16) -0.0067(15) -0.0112(18) C3 0.017(2) 0.024(2) 0.0176(19) 0.0053(16) -0.0062(16) -0.0108(17) C4 0.021(2) 0.023(2) 0.0136(19) 0.0021(16) -0.0028(16) -0.0075(18) C5 0.022(2) 0.024(2) 0.0162(19) 0.0072(17) -0.0074(16) -0.0108(18) C6 0.018(2) 0.027(2) 0.0157(19) 0.0039(17) -0.0067(16) -0.0085(18) C7 0.027(2) 0.025(2) 0.020(2) 0.0037(18) -0.0087(18) -0.0143(19) C8 0.036(3) 0.025(2) 0.021(2) 0.0050(18) -0.0119(19) -0.017(2) C9 0.033(3) 0.028(2) 0.0132(19) 0.0065(17) -0.0103(18) -0.014(2) C10 0.029(2) 0.031(2) 0.0140(19) 0.0048(18) -0.0057(17) -0.016(2) C11 0.028(2) 0.031(2) 0.0147(19) -0.0004(18) -0.0043(17) -0.013(2) C12 0.033(3) 0.034(3) 0.0140(19) 0.0031(18) -0.0106(18) -0.020(2) C13 0.027(2) 0.042(3) 0.019(2) 0.006(2) -0.0114(18) -0.016(2) C14 0.028(2) 0.028(2) 0.021(2) 0.0051(19) -0.0108(19) -0.008(2) C15 0.046(3) 0.042(3) 0.019(2) 0.003(2) -0.010(2) -0.031(3) C16 0.032(3) 0.033(3) 0.020(2) 0.0024(19) -0.0092(18) -0.020(2) C17 0.025(2) 0.024(2) 0.030(2) -0.0015(19) -0.0097(19) -0.0072(19) C18 0.021(2) 0.024(2) 0.045(3) -0.006(2) -0.005(2) -0.006(2) C19 0.027(3) 0.027(3) 0.031(3) -0.010(2) 0.002(2) -0.004(2) C20 0.030(3) 0.020(2) 0.024(2) -0.0044(18) -0.0040(19) -0.0054(19) C21 0.041(3) 0.035(3) 0.019(2) -0.010(2) -0.003(2) -0.004(2) C22 0.045(3) 0.033(3) 0.020(2) -0.008(2) -0.012(2) -0.003(2) C23 0.037(3) 0.021(2) 0.023(2) -0.0026(18) -0.015(2) -0.007(2) C24 0.038(3) 0.028(3) 0.030(2) 0.001(2) -0.021(2) -0.008(2) C25 0.030(3) 0.031(3) 0.035(3) 0.007(2) -0.018(2) -0.015(2) C26 0.026(2) 0.024(2) 0.025(2) 0.0061(18) -0.0096(18) -0.0148(19) C27 0.026(2) 0.018(2) 0.019(2) -0.0005(16) -0.0080(17) -0.0077(18) C28 0.026(2) 0.016(2) 0.022(2) -0.0014(17) -0.0071(18) -0.0060(18) C29 0.044(3) 0.026(2) 0.024(2) 0.0037(19) -0.011(2) -0.022(2) C30 0.059(4) 0.047(3) 0.023(2) 0.011(2) -0.019(2) -0.038(3) C31 0.061(4) 0.044(3) 0.036(3) 0.022(3) -0.030(3) -0.037(3) C32 0.039(3) 0.035(3) 0.048(3) 0.022(2) -0.029(3) -0.026(2) C33 0.050(4) 0.041(3) 0.064(4) 0.031(3) -0.042(3) -0.026(3) C34 0.034(3) 0.033(3) 0.076(5) 0.021(3) -0.031(3) -0.014(3) C35 0.025(2) 0.024(2) 0.051(3) 0.009(2) -0.016(2) -0.010(2) C36 0.019(2) 0.030(3) 0.065(4) 0.007(3) -0.005(2) -0.003(2) C37 0.025(3) 0.033(3) 0.050(3) 0.000(3) 0.000(2) -0.008(2) C38 0.024(2) 0.026(2) 0.037(3) 0.001(2) -0.006(2) -0.010(2) C39 0.020(2) 0.025(2) 0.039(3) 0.008(2) -0.014(2) -0.0127(19) C40 0.031(3) 0.028(2) 0.034(2) 0.013(2) -0.020(2) -0.021(2) C41 0.027(2) 0.026(2) 0.032(2) 0.003(2) -0.007(2) -0.015(2) C42 0.027(3) 0.027(3) 0.049(3) 0.002(2) -0.014(2) -0.009(2) C43 0.043(3) 0.027(3) 0.048(3) 0.014(2) -0.025(3) -0.021(2) C44 0.038(3) 0.030(3) 0.033(3) 0.011(2) -0.019(2) -0.024(2) C45 0.060(4) 0.040(3) 0.031(3) 0.017(2) -0.025(3) -0.034(3) C46 0.062(4) 0.044(3) 0.020(2) 0.012(2) -0.014(2) -0.038(3) C47 0.041(3) 0.038(3) 0.019(2) 0.0058(19) -0.010(2) -0.031(2) C48 0.049(3) 0.048(3) 0.018(2) -0.005(2) 0.002(2) -0.037(3) C49 0.035(3) 0.037(3) 0.028(2) -0.008(2) 0.003(2) -0.021(2) C50 0.030(3) 0.030(2) 0.025(2) -0.0004(19) -0.0036(19) -0.018(2) C51 0.031(2) 0.027(2) 0.021(2) 0.0029(18) -0.0084(18) -0.022(2) C52 0.031(2) 0.029(2) 0.023(2) 0.0076(18) -0.0128(19) -0.023(2) C53 0.020(2) 0.022(2) 0.0140(18) 0.0027(16) -0.0005(16) -0.0099(18) C54 0.018(2) 0.023(2) 0.0149(19) 0.0020(16) -0.0014(15) -0.0102(17) C55 0.021(2) 0.024(2) 0.0128(18) 0.0017(16) -0.0039(15) -0.0124(18) C56 0.021(2) 0.022(2) 0.0132(18) 0.0003(16) -0.0019(16) -0.0096(18) C57 0.019(2) 0.027(2) 0.0123(18) 0.0041(16) -0.0036(15) -0.0105(18) C58 0.021(2) 0.024(2) 0.0177(19) 0.0046(17) -0.0034(16) -0.0131(18) C59 0.018(2) 0.026(2) 0.022(2) 0.0051(18) -0.0050(17) -0.0088(18) C60 0.022(2) 0.028(2) 0.028(2) 0.011(2) -0.0075(19) -0.010(2) C61 0.025(2) 0.023(2) 0.022(2) 0.0097(18) -0.0066(18) -0.0134(19) C62 0.025(2) 0.032(2) 0.018(2) 0.0106(18) -0.0091(17) -0.016(2) C63 0.026(2) 0.035(3) 0.016(2) 0.0027(19) -0.0038(17) -0.013(2) C64 0.016(2) 0.035(3) 0.016(2) 0.0065(18) 0.0003(16) -0.0074(19) C65 0.021(2) 0.039(3) 0.025(2) 0.009(2) -0.0064(18) -0.019(2) C66 0.029(2) 0.027(2) 0.025(2) 0.0086(19) -0.0079(19) -0.018(2) C67 0.018(2) 0.036(3) 0.019(2) 0.0007(19) -0.0006(17) -0.006(2) C68 0.019(2) 0.032(3) 0.018(2) 0.0029(18) -0.0037(17) -0.0082(19) C69 0.026(2) 0.023(2) 0.038(3) -0.007(2) -0.003(2) -0.010(2) C70 0.033(3) 0.032(3) 0.052(3) -0.014(2) -0.007(2) -0.017(2) C71 0.043(3) 0.036(3) 0.048(3) -0.016(3) -0.008(3) -0.017(3) C72 0.032(3) 0.019(2) 0.034(3) -0.006(2) -0.004(2) -0.008(2) C73 0.040(3) 0.023(2) 0.030(3) -0.013(2) 0.000(2) -0.007(2) C74 0.033(3) 0.025(2) 0.025(2) -0.008(2) 0.004(2) -0.007(2) C75 0.025(2) 0.018(2) 0.024(2) 0.0017(18) -0.0029(18) -0.0045(18) C76 0.024(2) 0.026(2) 0.024(2) 0.0043(19) 0.0013(18) -0.008(2) C77 0.023(2) 0.030(2) 0.028(2) 0.007(2) -0.0076(19) -0.014(2) C78 0.025(2) 0.027(2) 0.020(2) 0.0030(18) -0.0066(18) -0.0126(19) C79 0.023(2) 0.015(2) 0.019(2) 0.0007(16) -0.0037(17) -0.0048(17) C80 0.026(2) 0.017(2) 0.022(2) -0.0017(17) -0.0049(18) -0.0048(18) C81 0.024(2) 0.031(3) 0.023(2) 0.0037(19) -0.0075(18) -0.009(2) C82 0.037(3) 0.044(3) 0.022(2) 0.011(2) -0.011(2) -0.014(3) C83 0.043(3) 0.045(3) 0.030(3) 0.017(2) -0.008(2) -0.021(3) C84 0.034(3) 0.034(3) 0.035(3) 0.013(2) -0.008(2) -0.018(2) C85 0.059(4) 0.040(3) 0.054(4) 0.020(3) -0.010(3) -0.036(3) C86 0.071(5) 0.037(3) 0.060(4) 0.000(3) -0.007(4) -0.038(3) C87 0.049(3) 0.035(3) 0.045(3) 0.005(3) -0.012(3) -0.027(3) C88 0.070(5) 0.041(3) 0.056(4) -0.006(3) -0.014(3) -0.038(3) C89 0.065(4) 0.045(3) 0.039(3) -0.010(3) -0.010(3) -0.031(3) C90 0.038(3) 0.031(3) 0.029(2) -0.001(2) -0.009(2) -0.019(2) C91 0.024(2) 0.023(2) 0.034(3) 0.0061(19) -0.0102(19) -0.0126(19) C92 0.021(2) 0.024(2) 0.030(2) 0.0088(19) -0.0072(19) -0.0096(19) C93 0.026(2) 0.026(2) 0.038(3) 0.004(2) -0.014(2) -0.009(2) C94 0.038(3) 0.026(3) 0.054(4) 0.008(3) -0.015(3) -0.014(2) C95 0.036(3) 0.029(3) 0.057(4) 0.018(3) -0.018(3) -0.014(2) C96 0.021(2) 0.040(3) 0.039(3) 0.021(2) -0.009(2) -0.010(2) C97 0.027(3) 0.052(4) 0.033(3) 0.025(3) -0.007(2) -0.011(3) C98 0.026(3) 0.059(4) 0.024(2) 0.017(3) -0.010(2) -0.011(3) C99 0.017(2) 0.051(3) 0.019(2) 0.010(2) -0.0045(17) -0.005(2) C100 0.024(3) 0.059(4) 0.018(2) -0.006(2) -0.0048(19) -0.003(2) C101 0.035(3) 0.042(3) 0.030(3) -0.013(2) -0.014(2) -0.001(2) C102 0.027(2) 0.033(3) 0.024(2) -0.002(2) -0.0104(19) -0.007(2) C103 0.017(2) 0.033(3) 0.020(2) 0.0049(19) -0.0062(17) -0.0056(19) C104 0.015(2) 0.029(2) 0.027(2) 0.0109(19) -0.0080(17) -0.0067(18) C105 0.056(6) 0.113(9) 0.270(18) -0.127(11) -0.017(8) -0.018(6) C106 0.060(4) 0.042(4) 0.079(5) -0.012(3) -0.032(4) -0.013(3) B1 0.024(3) 0.040(3) 0.035(3) -0.002(3) -0.012(2) -0.007(3) B2 0.031(3) 0.049(4) 0.033(3) -0.003(3) 0.000(3) -0.016(3) B3 0.026(3) 0.039(3) 0.043(3) 0.004(3) -0.005(3) -0.012(3) B4 0.085(8) 0.067(6) 0.050(5) -0.024(5) 0.000(5) -0.009(6) _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 C1 2.065(4) . ? Pd1 N2 2.134(4) . ? Pd1 N1 2.171(4) . ? Pd1 C2 2.259(4) . ? Pd1 Pd2 2.5861(5) . ? Pd2 C3 2.036(4) . ? Pd2 N4 2.132(4) . ? Pd2 N3 2.165(4) . ? Pd2 C2 2.604(4) . ? Pd2 Pd3 2.8492(6) . ? Pd3 C5 2.102(4) . ? Pd3 N6 2.126(4) . ? Pd3 C6 2.129(4) . ? Pd3 N5 2.154(4) . ? Pd3 C4 2.176(4) . ? Pd4 C53 2.073(4) . ? Pd4 N8 2.146(4) . ? Pd4 N7 2.147(4) . ? Pd4 C54 2.276(4) . ? Pd4 Pd5 2.5950(5) . ? Pd5 C55 2.038(4) . ? Pd5 N10 2.143(4) . ? Pd5 N9 2.165(4) . ? Pd5 C54 2.604(4) . ? Pd5 Pd6 2.8810(6) . ? Pd6 C57 2.114(4) . ? Pd6 C58 2.118(4) . ? Pd6 N12 2.127(4) . ? Pd6 N11 2.146(4) . ? Pd6 C56 2.187(4) . ? F1 B1 1.382(8) . ? F2 B1 1.375(7) . ? F3 B1 1.401(8) . ? F4 B1 1.354(7) . ? F5 B2 1.370(8) . ? F6 B2 1.393(8) . ? F7 B2 1.373(8) . ? F8 B2 1.395(7) . ? F9 B3 1.374(8) . ? F10 B3 1.370(8) . ? F11 B3 1.374(7) . ? F12 B3 1.383(8) . ? F13 B4 1.338(13) . ? F14 B4 1.376(12) . ? F15 B4 1.238(12) . ? F16 B4 1.421(15) . ? O1 N13 1.297(18) . ? O2 N13 1.160(14) . ? O3 N14 1.217(7) . ? O4 N14 1.230(7) . ? O5 N15 1.234(16) . ? O6 N15 1.158(12) . ? C107 N15 1.492(16) . ? O7 N15 1.222(14) . ? O8 N15 1.339(12) . ? C108 N15 1.421(15) . ? O9 N16 1.293(16) . ? O10 N16 1.268(15) . ? C109 N16 1.397(15) . ? O11 N16 1.175(15) . ? O12 N16 1.315(15) . ? C110 N16 1.513(17) . ? N1 C17 1.328(6) . ? N1 C28 1.369(6) . ? N2 C26 1.328(6) . ? N2 C27 1.366(6) . ? N3 C29 1.327(6) . ? N3 C40 1.368(6) . ? N4 C38 1.319(7) . ? N4 C39 1.369(6) . ? N5 C41 1.316(6) . ? N5 C52 1.365(6) . ? N6 C50 1.312(6) . ? N6 C51 1.363(6) . ? N7 C69 1.333(6) . ? N7 C80 1.367(6) . ? N8 C78 1.333(6) . ? N8 C79 1.366(6) . ? N9 C81 1.321(6) . ? N9 C92 1.368(6) . ? N10 C90 1.323(6) . ? N10 C91 1.362(6) . ? N11 C93 1.322(7) . ? N11 C104 1.369(6) . ? N12 C102 1.316(7) . ? N12 C103 1.358(6) . ? N13 C105 1.437(13) . ? N14 C106 1.461(9) . ? C1 C2 1.428(6) . ? C1 C6 1.494(6) . ? C1 H1 1.0000 . ? C2 C3 1.439(6) . ? C2 C7 1.534(6) . ? C3 C4 1.496(6) . ? C3 H3 1.0000 . ? C4 C5 1.410(6) . ? C4 H4 1.0000 . ? C5 C6 1.431(6) . ? C5 C16 1.521(6) . ? C6 H6 1.0000 . ? C7 C8 1.577(6) . ? C8 C9 1.500(7) . ? C9 C10 1.393(7) . ? C9 C14 1.400(7) . ? C10 C11 1.393(7) . ? C10 H10 0.9500 . ? C11 C12 1.394(7) . ? C11 H11 0.9500 . ? C12 C13 1.391(7) . ? C12 C15 1.510(7) . ? C13 C14 1.385(7) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.574(6) . ? C17 C18 1.400(7) . ? C17 H17 0.9500 . ? C18 C19 1.373(8) . ? C18 H18 0.9500 . ? C19 C20 1.413(7) . ? C19 H19 0.9500 . ? C20 C28 1.401(6) . ? C20 C21 1.432(7) . ? C21 C22 1.341(8) . ? C21 H21 0.9500 . ? C22 C23 1.429(7) . ? C22 H22 0.9500 . ? C23 C27 1.406(6) . ? C23 C24 1.413(7) . ? C24 C25 1.371(8) . ? C24 H24 0.9500 . ? C25 C26 1.405(7) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.440(7) . ? C29 C30 1.393(7) . ? C29 H29 0.9500 . ? C30 C31 1.371(9) . ? C30 H30 0.9500 . ? C31 C32 1.399(9) . ? C31 H31 0.9500 . ? C32 C40 1.421(7) . ? C32 C33 1.429(9) . ? C33 C34 1.348(10) . ? C33 H33 0.9500 . ? C34 C35 1.438(8) . ? C34 H34 0.9500 . ? C35 C39 1.399(7) . ? C35 C36 1.405(9) . ? C36 C37 1.376(9) . ? C36 H36 0.9500 . ? C37 C38 1.403(7) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C40 1.424(7) . ? C41 C42 1.404(7) . ? C41 H41 0.9500 . ? C42 C43 1.372(8) . ? C42 H42 0.9500 . ? C43 C44 1.399(8) . ? C43 H43 0.9500 . ? C44 C52 1.408(7) . ? C44 C45 1.435(7) . ? C45 C46 1.343(9) . ? C45 H45 0.9500 . ? C46 C47 1.436(8) . ? C46 H46 0.9500 . ? C47 C48 1.387(8) . ? C47 C51 1.418(6) . ? C48 C49 1.365(8) . ? C48 H48 0.9500 . ? C49 C50 1.400(7) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 C52 1.423(7) . ? C53 C54 1.441(6) . ? C53 C58 1.488(6) . ? C53 H53 1.0000 . ? C54 C55 1.443(6) . ? C54 C59 1.535(6) . ? C55 C56 1.494(6) . ? C55 H55 1.0000 . ? C56 C57 1.423(6) . ? C56 H56 1.0000 . ? C57 C58 1.427(6) . ? C57 C68 1.511(6) . ? C58 H58 1.0000 . ? C59 C60 1.569(6) . ? C60 C61 1.511(7) . ? C61 C66 1.404(7) . ? C61 C62 1.407(7) . ? C62 C63 1.388(7) . ? C62 H62 0.9500 . ? C63 C64 1.405(7) . ? C63 H63 0.9500 . ? C64 C65 1.388(8) . ? C64 C67 1.511(7) . ? C65 C66 1.393(7) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C68 1.577(6) . ? C69 C70 1.393(8) . ? C69 H69 0.9500 . ? C70 C71 1.381(8) . ? C70 H70 0.9500 . ? C71 C72 1.401(8) . ? C71 H71 0.9500 . ? C72 C80 1.408(7) . ? C72 C73 1.438(7) . ? C73 C74 1.344(8) . ? C73 H73 0.9500 . ? C74 C75 1.448(7) . ? C74 H74 0.9500 . ? C75 C76 1.399(7) . ? C75 C79 1.408(6) . ? C76 C77 1.377(7) . ? C76 H76 0.9500 . ? C77 C78 1.400(6) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C79 C80 1.431(7) . ? C81 C82 1.408(7) . ? C81 H81 0.9500 . ? C82 C83 1.343(9) . ? C82 H82 0.9500 . ? C83 C84 1.409(8) . ? C83 H83 0.9500 . ? C84 C92 1.415(7) . ? C84 C85 1.437(9) . ? C85 C86 1.335(10) . ? C85 H85 0.9500 . ? C86 C87 1.426(8) . ? C86 H86 0.9500 . ? C87 C88 1.405(9) . ? C87 C91 1.413(7) . ? C88 C89 1.369(9) . ? C88 H88 0.9500 . ? C89 C90 1.399(8) . ? C89 H89 0.9500 . ? C90 H90 0.9500 . ? C91 C92 1.432(7) . ? C93 C94 1.399(7) . ? C93 H93 0.9500 . ? C94 C95 1.363(9) . ? C94 H94 0.9500 . ? C95 C96 1.393(9) . ? C95 H95 0.9500 . ? C96 C104 1.408(7) . ? C96 C97 1.438(8) . ? C97 C98 1.337(10) . ? C97 H97 0.9500 . ? C98 C99 1.433(8) . ? C98 H98 0.9500 . ? C99 C100 1.387(9) . ? C99 C103 1.407(6) . ? C100 C101 1.361(9) . ? C100 H100 0.9500 . ? C101 C102 1.400(7) . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? C103 C104 1.432(7) . ? C105 H10D 0.9800 . ? C105 H10E 0.9800 . ? C105 H10F 0.9800 . ? C106 H10A 0.9800 . ? C106 H10B 0.9800 . ? C106 H10C 0.9800 . ? 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 C1 Pd1 N2 171.52(16) . . ? C1 Pd1 N1 104.37(16) . . ? N2 Pd1 N1 78.02(15) . . ? C1 Pd1 C2 38.24(16) . . ? N2 Pd1 C2 136.35(15) . . ? N1 Pd1 C2 139.22(15) . . ? C1 Pd1 Pd2 89.97(12) . . ? N2 Pd1 Pd2 91.56(11) . . ? N1 Pd1 Pd2 150.67(10) . . ? C2 Pd1 Pd2 64.60(11) . . ? C3 Pd2 N4 100.66(17) . . ? C3 Pd2 N3 167.39(16) . . ? N4 Pd2 N3 78.59(16) . . ? C3 Pd2 Pd1 83.68(13) . . ? N4 Pd2 Pd1 172.43(11) . . ? N3 Pd2 Pd1 98.55(11) . . ? C3 Pd2 C2 33.37(16) . . ? N4 Pd2 C2 131.28(14) . . ? N3 Pd2 C2 150.07(14) . . ? Pd1 Pd2 C2 51.60(9) . . ? C3 Pd2 Pd3 71.95(12) . . ? N4 Pd2 Pd3 110.95(11) . . ? N3 Pd2 Pd3 96.42(10) . . ? Pd1 Pd2 Pd3 76.230(16) . . ? C2 Pd2 Pd3 76.12(10) . . ? C5 Pd3 N6 138.33(16) . . ? C5 Pd3 C6 39.54(17) . . ? N6 Pd3 C6 106.40(16) . . ? C5 Pd3 N5 134.91(17) . . ? N6 Pd3 N5 78.40(15) . . ? C6 Pd3 N5 174.45(16) . . ? C5 Pd3 C4 38.44(17) . . ? N6 Pd3 C4 170.93(16) . . ? C6 Pd3 C4 66.32(16) . . ? N5 Pd3 C4 109.18(16) . . ? C5 Pd3 Pd2 98.66(12) . . ? N6 Pd3 Pd2 110.85(11) . . ? C6 Pd3 Pd2 96.30(12) . . ? N5 Pd3 Pd2 84.37(10) . . ? C4 Pd3 Pd2 65.99(12) . . ? C53 Pd4 N8 168.24(16) . . ? C53 Pd4 N7 99.68(16) . . ? N8 Pd4 N7 78.09(15) . . ? C53 Pd4 C54 38.34(16) . . ? N8 Pd4 C54 137.59(15) . . ? N7 Pd4 C54 133.14(15) . . ? C53 Pd4 Pd5 90.36(13) . . ? N8 Pd4 Pd5 95.75(11) . . ? N7 Pd4 Pd5 158.22(10) . . ? C54 Pd4 Pd5 64.26(11) . . ? C55 Pd5 N10 98.93(16) . . ? C55 Pd5 N9 168.50(16) . . ? N10 Pd5 N9 78.27(15) . . ? C55 Pd5 Pd4 83.86(13) . . ? N10 Pd5 Pd4 175.08(11) . . ? N9 Pd5 Pd4 99.79(11) . . ? C55 Pd5 C54 33.49(15) . . ? N10 Pd5 C54 129.92(14) . . ? N9 Pd5 C54 151.70(15) . . ? Pd4 Pd5 C54 51.91(10) . . ? C55 Pd5 Pd6 71.51(12) . . ? N10 Pd5 Pd6 110.73(11) . . ? N9 Pd5 Pd6 98.88(10) . . ? Pd4 Pd5 Pd6 73.958(14) . . ? C54 Pd5 Pd6 75.20(10) . . ? C57 Pd6 C58 39.41(17) . . ? C57 Pd6 N12 138.14(17) . . ? C58 Pd6 N12 105.89(17) . . ? C57 Pd6 N11 135.91(17) . . ? C58 Pd6 N11 175.32(16) . . ? N12 Pd6 N11 78.22(16) . . ? C57 Pd6 C56 38.58(17) . . ? C58 Pd6 C56 66.57(17) . . ? N12 Pd6 C56 170.43(16) . . ? N11 Pd6 C56 109.57(16) . . ? C57 Pd6 Pd5 98.20(12) . . ? C58 Pd6 Pd5 96.79(12) . . ? N12 Pd6 Pd5 111.32(11) . . ? N11 Pd6 Pd5 83.58(10) . . ? C56 Pd6 Pd5 65.22(11) . . ? C17 N1 C28 117.8(4) . . ? C17 N1 Pd1 129.2(3) . . ? C28 N1 Pd1 110.9(3) . . ? C26 N2 C27 118.3(4) . . ? C26 N2 Pd1 128.9(3) . . ? C27 N2 Pd1 112.6(3) . . ? C29 N3 C40 117.9(4) . . ? C29 N3 Pd2 130.0(4) . . ? C40 N3 Pd2 111.7(3) . . ? C38 N4 C39 118.3(4) . . ? C38 N4 Pd2 128.4(3) . . ? C39 N4 Pd2 113.2(3) . . ? C41 N5 C52 118.6(4) . . ? C41 N5 Pd3 129.0(3) . . ? C52 N5 Pd3 112.4(3) . . ? C50 N6 C51 118.5(4) . . ? C50 N6 Pd3 128.4(3) . . ? C51 N6 Pd3 113.1(3) . . ? C69 N7 C80 118.2(4) . . ? C69 N7 Pd4 128.0(3) . . ? C80 N7 Pd4 112.8(3) . . ? C78 N8 C79 117.8(4) . . ? C78 N8 Pd4 129.3(3) . . ? C79 N8 Pd4 112.9(3) . . ? C81 N9 C92 117.8(4) . . ? C81 N9 Pd5 129.7(4) . . ? C92 N9 Pd5 112.1(3) . . ? C90 N10 C91 118.1(4) . . ? C90 N10 Pd5 128.6(3) . . ? C91 N10 Pd5 113.3(3) . . ? C93 N11 C104 118.7(4) . . ? C93 N11 Pd6 128.6(3) . . ? C104 N11 Pd6 112.7(3) . . ? C102 N12 C103 118.4(4) . . ? C102 N12 Pd6 127.9(3) . . ? C103 N12 Pd6 113.5(3) . . ? O2 N13 O1 116.7(12) . . ? O2 N13 C105 129.3(16) . . ? O1 N13 C105 112.9(14) . . ? O3 N14 O4 124.3(6) . . ? O3 N14 C106 117.6(6) . . ? O4 N14 C106 118.1(6) . . ? O6 N15 O7 85.0(13) . . ? O6 N15 O5 141.5(17) . . ? O7 N15 O5 56.5(13) . . ? O7 N15 O8 126.3(13) . . ? O5 N15 O8 176.9(16) . . ? O6 N15 C108 159.0(13) . . ? O7 N15 C108 115.9(13) . . ? O5 N15 C108 59.4(14) . . ? O8 N15 C108 117.8(12) . . ? O6 N15 C107 114.2(13) . . ? O7 N15 C107 160.6(14) . . ? O5 N15 C107 104.2(16) . . ? O8 N15 C107 73.0(11) . . ? O11 N16 O10 162(2) . . ? O10 N16 O9 126.2(19) . . ? O11 N16 O12 117.7(18) . . ? O10 N16 O12 45.3(11) . . ? O9 N16 O12 81.1(16) . . ? O11 N16 C109 82.9(14) . . ? O10 N16 C109 113.5(16) . . ? O9 N16 C109 120.3(17) . . ? O12 N16 C109 158.4(17) . . ? O11 N16 C110 120.0(18) . . ? O10 N16 C110 72.3(15) . . ? O9 N16 C110 155(2) . . ? O12 N16 C110 114.0(18) . . ? C109 N16 C110 45.1(11) . . ? C2 C1 C6 118.0(4) . . ? C2 C1 Pd1 78.2(2) . . ? C6 C1 Pd1 120.5(3) . . ? C2 C1 H1 112.0 . . ? C6 C1 H1 112.0 . . ? Pd1 C1 H1 112.0 . . ? C1 C2 C3 118.2(4) . . ? C1 C2 C7 121.8(4) . . ? C3 C2 C7 117.7(4) . . ? C1 C2 Pd1 63.5(2) . . ? C3 C2 Pd1 112.6(3) . . ? C7 C2 Pd1 107.1(3) . . ? C1 C2 Pd2 106.6(3) . . ? C3 C2 Pd2 51.1(2) . . ? C7 C2 Pd2 119.9(3) . . ? Pd1 C2 Pd2 63.80(10) . . ? C2 C3 C4 117.2(4) . . ? C2 C3 Pd2 95.5(3) . . ? C4 C3 Pd2 103.5(3) . . ? C2 C3 H3 112.9 . . ? C4 C3 H3 112.9 . . ? Pd2 C3 H3 112.9 . . ? C5 C4 C3 121.8(4) . . ? C5 C4 Pd3 67.9(2) . . ? C3 C4 Pd3 105.1(3) . . ? C5 C4 H4 116.9 . . ? C3 C4 H4 116.9 . . ? Pd3 C4 H4 116.9 . . ? C4 C5 C6 112.0(4) . . ? C4 C5 C16 124.7(4) . . ? C6 C5 C16 123.0(4) . . ? C4 C5 Pd3 73.6(2) . . ? C6 C5 Pd3 71.3(2) . . ? C16 C5 Pd3 117.0(3) . . ? C5 C6 C1 120.3(4) . . ? C5 C6 Pd3 69.2(2) . . ? C1 C6 Pd3 108.2(3) . . ? C5 C6 H6 116.5 . . ? C1 C6 H6 116.5 . . ? Pd3 C6 H6 116.5 . . ? C2 C7 C8 113.3(4) . . ? C9 C8 C7 110.5(4) . . ? C10 C9 C14 118.3(5) . . ? C10 C9 C8 121.5(4) . . ? C14 C9 C8 119.1(4) . . ? C9 C10 C11 120.0(5) . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C10 C11 C12 120.3(5) . . ? C10 C11 H11 119.8 . . ? C12 C11 H11 119.8 . . ? C13 C12 C11 118.8(5) . . ? C13 C12 C15 119.4(4) . . ? C11 C12 C15 119.9(5) . . ? C14 C13 C12 119.9(5) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C13 C14 C9 120.7(5) . . ? C13 C14 H14 119.6 . . ? C9 C14 H14 119.6 . . ? C12 C15 C16 109.6(4) . . ? C5 C16 C15 113.6(4) . . ? N1 C17 C18 123.1(5) . . ? N1 C17 H17 118.4 . . ? C18 C17 H17 118.4 . . ? C19 C18 C17 119.1(5) . . ? C19 C18 H18 120.5 . . ? C17 C18 H18 120.5 . . ? C18 C19 C20 119.8(5) . . ? C18 C19 H19 120.1 . . ? C20 C19 H19 120.1 . . ? C28 C20 C19 117.0(5) . . ? C28 C20 C21 119.4(5) . . ? C19 C20 C21 123.6(5) . . ? C22 C21 C20 121.0(5) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C21 C22 C23 121.4(5) . . ? C21 C22 H22 119.3 . . ? C23 C22 H22 119.3 . . ? C27 C23 C24 117.5(4) . . ? C27 C23 C22 118.9(5) . . ? C24 C23 C22 123.7(5) . . ? C25 C24 C23 119.5(4) . . ? C25 C24 H24 120.3 . . ? C23 C24 H24 120.3 . . ? C24 C25 C26 119.1(5) . . ? C24 C25 H25 120.5 . . ? C26 C25 H25 120.5 . . ? N2 C26 C25 122.8(5) . . ? N2 C26 H26 118.6 . . ? C25 C26 H26 118.6 . . ? N2 C27 C23 122.4(4) . . ? N2 C27 C28 117.8(4) . . ? C23 C27 C28 119.7(4) . . ? N1 C28 C20 123.3(4) . . ? N1 C28 C27 117.4(4) . . ? C20 C28 C27 119.3(4) . . ? N3 C29 C30 123.9(5) . . ? N3 C29 H29 118.0 . . ? C30 C29 H29 118.0 . . ? C31 C30 C29 118.5(5) . . ? C31 C30 H30 120.7 . . ? C29 C30 H30 120.7 . . ? C30 C31 C32 120.1(5) . . ? C30 C31 H31 120.0 . . ? C32 C31 H31 120.0 . . ? C31 C32 C40 117.6(5) . . ? C31 C32 C33 123.8(5) . . ? C40 C32 C33 118.6(6) . . ? C34 C33 C32 121.6(5) . . ? C34 C33 H33 119.2 . . ? C32 C33 H33 119.2 . . ? C33 C34 C35 120.8(5) . . ? C33 C34 H34 119.6 . . ? C35 C34 H34 119.6 . . ? C39 C35 C36 118.5(5) . . ? C39 C35 C34 118.9(5) . . ? C36 C35 C34 122.6(5) . . ? C37 C36 C35 119.5(5) . . ? C37 C36 H36 120.3 . . ? C35 C36 H36 120.3 . . ? C36 C37 C38 118.2(5) . . ? C36 C37 H37 120.9 . . ? C38 C37 H37 120.9 . . ? N4 C38 C37 123.8(5) . . ? N4 C38 H38 118.1 . . ? C37 C38 H38 118.1 . . ? N4 C39 C35 121.7(5) . . ? N4 C39 C40 117.8(4) . . ? C35 C39 C40 120.4(5) . . ? N3 C40 C32 121.8(5) . . ? N3 C40 C39 118.7(4) . . ? C32 C40 C39 119.5(5) . . ? N5 C41 C42 123.0(5) . . ? N5 C41 H41 118.5 . . ? C42 C41 H41 118.5 . . ? C43 C42 C41 119.0(5) . . ? C43 C42 H42 120.5 . . ? C41 C42 H42 120.5 . . ? C42 C43 C44 119.4(5) . . ? C42 C43 H43 120.3 . . ? C44 C43 H43 120.3 . . ? C43 C44 C52 118.0(5) . . ? C43 C44 C45 123.5(5) . . ? C52 C44 C45 118.5(5) . . ? C46 C45 C44 121.2(5) . . ? C46 C45 H45 119.4 . . ? C44 C45 H45 119.4 . . ? C45 C46 C47 121.9(5) . . ? C45 C46 H46 119.0 . . ? C47 C46 H46 119.0 . . ? C48 C47 C51 117.8(5) . . ? C48 C47 C46 124.3(5) . . ? C51 C47 C46 117.8(5) . . ? C49 C48 C47 120.0(4) . . ? C49 C48 H48 120.0 . . ? C47 C48 H48 120.0 . . ? C48 C49 C50 118.7(5) . . ? C48 C49 H49 120.7 . . ? C50 C49 H49 120.7 . . ? N6 C50 C49 123.4(5) . . ? N6 C50 H50 118.3 . . ? C49 C50 H50 118.3 . . ? N6 C51 C47 121.5(5) . . ? N6 C51 C52 118.3(4) . . ? C47 C51 C52 120.2(4) . . ? N5 C52 C44 121.9(5) . . ? N5 C52 C51 117.8(4) . . ? C44 C52 C51 120.3(4) . . ? C54 C53 C58 117.8(4) . . ? C54 C53 Pd4 78.5(2) . . ? C58 C53 Pd4 120.1(3) . . ? C54 C53 H53 112.1 . . ? C58 C53 H53 112.1 . . ? Pd4 C53 H53 112.1 . . ? C53 C54 C55 118.2(4) . . ? C53 C54 C59 120.4(4) . . ? C55 C54 C59 119.1(4) . . ? C53 C54 Pd4 63.2(2) . . ? C55 C54 Pd4 112.3(3) . . ? C59 C54 Pd4 107.4(3) . . ? C53 C54 Pd5 107.4(3) . . ? C55 C54 Pd5 51.2(2) . . ? C59 C54 Pd5 120.3(3) . . ? Pd4 C54 Pd5 63.83(10) . . ? C54 C55 C56 117.3(4) . . ? C54 C55 Pd5 95.3(3) . . ? C56 C55 Pd5 103.5(3) . . ? C54 C55 H55 113.0 . . ? C56 C55 H55 113.0 . . ? Pd5 C55 H55 113.0 . . ? C57 C56 C55 121.2(4) . . ? C57 C56 Pd6 67.9(2) . . ? C55 C56 Pd6 105.2(3) . . ? C57 C56 H56 117.0 . . ? C55 C56 H56 117.0 . . ? Pd6 C56 H56 117.0 . . ? C56 C57 C58 112.1(4) . . ? C56 C57 C68 124.3(4) . . ? C58 C57 C68 123.2(4) . . ? C56 C57 Pd6 73.5(2) . . ? C58 C57 Pd6 70.4(2) . . ? C68 C57 Pd6 118.0(3) . . ? C57 C58 C53 120.6(4) . . ? C57 C58 Pd6 70.2(2) . . ? C53 C58 Pd6 107.3(3) . . ? C57 C58 H58 116.5 . . ? C53 C58 H58 116.5 . . ? Pd6 C58 H58 116.5 . . ? C54 C59 C60 113.5(4) . . ? C61 C60 C59 109.9(4) . . ? C66 C61 C62 118.0(4) . . ? C66 C61 C60 119.7(4) . . ? C62 C61 C60 121.1(4) . . ? C63 C62 C61 120.2(4) . . ? C63 C62 H62 119.9 . . ? C61 C62 H62 119.9 . . ? C62 C63 C64 120.1(5) . . ? C62 C63 H63 119.9 . . ? C64 C63 H63 119.9 . . ? C65 C64 C63 118.8(4) . . ? C65 C64 C67 119.8(4) . . ? C63 C64 C67 119.4(5) . . ? C64 C65 C66 120.3(4) . . ? C64 C65 H65 119.9 . . ? C66 C65 H65 119.9 . . ? C65 C66 C61 120.3(5) . . ? C65 C66 H66 119.9 . . ? C61 C66 H66 119.9 . . ? C64 C67 C68 109.0(4) . . ? C57 C68 C67 112.7(4) . . ? N7 C69 C70 123.5(5) . . ? N7 C69 H69 118.2 . . ? C70 C69 H69 118.2 . . ? C71 C70 C69 118.2(5) . . ? C71 C70 H70 120.9 . . ? C69 C70 H70 120.9 . . ? C70 C71 C72 120.3(5) . . ? C70 C71 H71 119.8 . . ? C72 C71 H71 119.8 . . ? C71 C72 C80 117.4(5) . . ? C71 C72 C73 124.3(5) . . ? C80 C72 C73 118.2(5) . . ? C74 C73 C72 121.7(5) . . ? C74 C73 H73 119.2 . . ? C72 C73 H73 119.2 . . ? C73 C74 C75 121.2(5) . . ? C73 C74 H74 119.4 . . ? C75 C74 H74 119.4 . . ? C76 C75 C79 118.5(4) . . ? C76 C75 C74 123.2(4) . . ? C79 C75 C74 118.3(5) . . ? C77 C76 C75 119.2(4) . . ? C77 C76 H76 120.4 . . ? C75 C76 H76 120.4 . . ? C76 C77 C78 118.7(5) . . ? C76 C77 H77 120.6 . . ? C78 C77 H77 120.6 . . ? N8 C78 C77 123.6(4) . . ? N8 C78 H78 118.2 . . ? C77 C78 H78 118.2 . . ? N8 C79 C75 122.0(4) . . ? N8 C79 C80 118.0(4) . . ? C75 C79 C80 120.0(4) . . ? N7 C80 C72 122.2(5) . . ? N7 C80 C79 117.4(4) . . ? C72 C80 C79 120.4(4) . . ? N9 C81 C82 122.9(5) . . ? N9 C81 H81 118.5 . . ? C82 C81 H81 118.5 . . ? C83 C82 C81 119.7(5) . . ? C83 C82 H82 120.1 . . ? C81 C82 H82 120.1 . . ? C82 C83 C84 119.8(5) . . ? C82 C83 H83 120.1 . . ? C84 C83 H83 120.1 . . ? C83 C84 C92 117.2(5) . . ? C83 C84 C85 124.5(5) . . ? C92 C84 C85 118.3(5) . . ? C86 C85 C84 122.5(5) . . ? C86 C85 H85 118.7 . . ? C84 C85 H85 118.7 . . ? C85 C86 C87 120.5(6) . . ? C85 C86 H86 119.8 . . ? C87 C86 H86 119.8 . . ? C88 C87 C91 117.9(5) . . ? C88 C87 C86 122.8(6) . . ? C91 C87 C86 119.3(6) . . ? C89 C88 C87 119.5(6) . . ? C89 C88 H88 120.3 . . ? C87 C88 H88 120.3 . . ? C88 C89 C90 118.7(6) . . ? C88 C89 H89 120.6 . . ? C90 C89 H89 120.6 . . ? N10 C90 C89 123.8(5) . . ? N10 C90 H90 118.1 . . ? C89 C90 H90 118.1 . . ? N10 C91 C87 122.0(5) . . ? N10 C91 C92 117.8(4) . . ? C87 C91 C92 120.1(5) . . ? N9 C92 C84 122.3(5) . . ? N9 C92 C91 118.4(4) . . ? C84 C92 C91 119.2(5) . . ? N11 C93 C94 121.9(5) . . ? N11 C93 H93 119.1 . . ? C94 C93 H93 119.1 . . ? C95 C94 C93 120.0(6) . . ? C95 C94 H94 120.0 . . ? C93 C94 H94 120.0 . . ? C94 C95 C96 119.7(5) . . ? C94 C95 H95 120.1 . . ? C96 C95 H95 120.1 . . ? C95 C96 C104 117.5(5) . . ? C95 C96 C97 124.9(5) . . ? C104 C96 C97 117.6(6) . . ? C98 C97 C96 122.2(5) . . ? C98 C97 H97 118.9 . . ? C96 C97 H97 118.9 . . ? C97 C98 C99 121.3(5) . . ? C97 C98 H98 119.3 . . ? C99 C98 H98 119.3 . . ? C100 C99 C103 117.7(5) . . ? C100 C99 C98 124.0(5) . . ? C103 C99 C98 118.3(6) . . ? C101 C100 C99 119.9(5) . . ? C101 C100 H100 120.0 . . ? C99 C100 H100 120.0 . . ? C100 C101 C102 119.0(6) . . ? C100 C101 H101 120.5 . . ? C102 C101 H101 120.5 . . ? N12 C102 C101 122.8(5) . . ? N12 C102 H102 118.6 . . ? C101 C102 H102 118.6 . . ? N12 C103 C99 122.1(5) . . ? N12 C103 C104 117.7(4) . . ? C99 C103 C104 120.1(5) . . ? N11 C104 C96 122.1(5) . . ? N11 C104 C103 117.5(4) . . ? C96 C104 C103 120.4(5) . . ? N13 C105 H10D 109.5 . . ? N13 C105 H10E 109.5 . . ? H10D C105 H10E 109.5 . . ? N13 C105 H10F 109.5 . . ? H10D C105 H10F 109.5 . . ? H10E C105 H10F 109.5 . . ? N14 C106 H10A 109.5 . . ? N14 C106 H10B 109.5 . . ? H10A C106 H10B 109.5 . . ? N14 C106 H10C 109.5 . . ? H10A C106 H10C 109.5 . . ? H10B C106 H10C 109.5 . . ? F4 B1 F2 113.4(5) . . ? F4 B1 F1 109.9(5) . . ? F2 B1 F1 111.0(5) . . ? F4 B1 F3 108.2(5) . . ? F2 B1 F3 106.8(5) . . ? F1 B1 F3 107.3(5) . . ? F5 B2 F7 109.3(5) . . ? F5 B2 F6 106.9(6) . . ? F7 B2 F6 110.4(6) . . ? F5 B2 F8 110.5(5) . . ? F7 B2 F8 110.0(6) . . ? F6 B2 F8 109.7(5) . . ? F10 B3 F11 108.0(5) . . ? F10 B3 F9 113.2(6) . . ? F11 B3 F9 108.4(6) . . ? F10 B3 F12 109.5(5) . . ? F11 B3 F12 110.3(6) . . ? F9 B3 F12 107.5(5) . . ? F15 B4 F13 123.8(12) . . ? F15 B4 F14 110.1(11) . . ? F13 B4 F14 102.5(9) . . ? F15 B4 F16 108.1(9) . . ? F13 B4 F16 108.1(11) . . ? F14 B4 F16 102.3(10) . . ? 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 C1 Pd1 Pd2 C3 19.50(17) . . . . ? N2 Pd1 Pd2 C3 -152.16(16) . . . . ? N1 Pd1 Pd2 C3 139.9(2) . . . . ? C2 Pd1 Pd2 C3 -10.14(17) . . . . ? C1 Pd1 Pd2 N3 -147.98(16) . . . . ? N2 Pd1 Pd2 N3 40.36(15) . . . . ? N1 Pd1 Pd2 N3 -27.6(2) . . . . ? C2 Pd1 Pd2 N3 -177.61(16) . . . . ? C1 Pd1 Pd2 C2 29.64(17) . . . . ? N2 Pd1 Pd2 C2 -142.03(16) . . . . ? N1 Pd1 Pd2 C2 150.0(2) . . . . ? C1 Pd1 Pd2 Pd3 -53.42(12) . . . . ? N2 Pd1 Pd2 Pd3 134.92(10) . . . . ? N1 Pd1 Pd2 Pd3 67.0(2) . . . . ? C2 Pd1 Pd2 Pd3 -83.05(12) . . . . ? C3 Pd2 Pd3 C5 -0.87(18) . . . . ? N4 Pd2 Pd3 C5 -95.66(17) . . . . ? N3 Pd2 Pd3 C5 -175.87(17) . . . . ? Pd1 Pd2 Pd3 C5 86.87(13) . . . . ? C2 Pd2 Pd3 C5 33.61(16) . . . . ? C3 Pd2 Pd3 N6 -150.94(18) . . . . ? N4 Pd2 Pd3 N6 114.27(17) . . . . ? N3 Pd2 Pd3 N6 34.07(16) . . . . ? Pd1 Pd2 Pd3 N6 -63.20(12) . . . . ? C2 Pd2 Pd3 N6 -116.45(15) . . . . ? C3 Pd2 Pd3 C6 -40.70(18) . . . . ? N4 Pd2 Pd3 C6 -135.49(17) . . . . ? N3 Pd2 Pd3 C6 144.30(16) . . . . ? Pd1 Pd2 Pd3 C6 47.04(12) . . . . ? C2 Pd2 Pd3 C6 -6.21(15) . . . . ? C3 Pd2 Pd3 N5 133.76(17) . . . . ? N4 Pd2 Pd3 N5 38.97(16) . . . . ? N3 Pd2 Pd3 N5 -41.23(15) . . . . ? Pd1 Pd2 Pd3 N5 -138.49(11) . . . . ? C2 Pd2 Pd3 N5 168.25(14) . . . . ? C3 Pd2 Pd3 C4 19.85(19) . . . . ? N4 Pd2 Pd3 C4 -74.94(17) . . . . ? N3 Pd2 Pd3 C4 -155.14(17) . . . . ? Pd1 Pd2 Pd3 C4 107.60(13) . . . . ? C2 Pd2 Pd3 C4 54.34(16) . . . . ? C53 Pd4 Pd5 C55 18.02(17) . . . . ? N8 Pd4 Pd5 C55 -151.90(16) . . . . ? N7 Pd4 Pd5 C55 136.0(3) . . . . ? C54 Pd4 Pd5 C55 -11.07(17) . . . . ? C53 Pd4 Pd5 N9 -150.96(16) . . . . ? N8 Pd4 Pd5 N9 39.11(15) . . . . ? N7 Pd4 Pd5 N9 -33.0(3) . . . . ? C54 Pd4 Pd5 N9 179.94(16) . . . . ? C53 Pd4 Pd5 C54 29.09(17) . . . . ? N8 Pd4 Pd5 C54 -140.84(16) . . . . ? N7 Pd4 Pd5 C54 147.1(3) . . . . ? C53 Pd4 Pd5 Pd6 -54.46(12) . . . . ? N8 Pd4 Pd5 Pd6 135.61(10) . . . . ? N7 Pd4 Pd5 Pd6 63.5(3) . . . . ? C54 Pd4 Pd5 Pd6 -83.55(12) . . . . ? C55 Pd5 Pd6 C57 0.09(18) . . . . ? N10 Pd5 Pd6 C57 -92.68(17) . . . . ? N9 Pd5 Pd6 C57 -173.42(17) . . . . ? Pd4 Pd5 Pd6 C57 88.88(13) . . . . ? C54 Pd5 Pd6 C57 34.89(16) . . . . ? C55 Pd5 Pd6 C58 -39.65(18) . . . . ? N10 Pd5 Pd6 C58 -132.42(16) . . . . ? N9 Pd5 Pd6 C58 146.85(17) . . . . ? Pd4 Pd5 Pd6 C58 49.14(12) . . . . ? C54 Pd5 Pd6 C58 -4.85(16) . . . . ? C55 Pd5 Pd6 N12 -149.67(18) . . . . ? N10 Pd5 Pd6 N12 117.55(16) . . . . ? N9 Pd5 Pd6 N12 36.82(16) . . . . ? Pd4 Pd5 Pd6 N12 -60.89(12) . . . . ? C54 Pd5 Pd6 N12 -114.88(15) . . . . ? C55 Pd5 Pd6 N11 135.66(17) . . . . ? N10 Pd5 Pd6 N11 42.89(16) . . . . ? N9 Pd5 Pd6 N11 -37.85(16) . . . . ? Pd4 Pd5 Pd6 N11 -135.56(11) . . . . ? C54 Pd5 Pd6 N11 170.45(15) . . . . ? C55 Pd5 Pd6 C56 20.62(18) . . . . ? N10 Pd5 Pd6 C56 -72.15(17) . . . . ? N9 Pd5 Pd6 C56 -152.88(17) . . . . ? Pd4 Pd5 Pd6 C56 109.41(13) . . . . ? C54 Pd5 Pd6 C56 55.42(16) . . . . ? C1 Pd1 N1 C17 9.7(4) . . . . ? N2 Pd1 N1 C17 -178.7(4) . . . . ? C2 Pd1 N1 C17 28.9(5) . . . . ? Pd2 Pd1 N1 C17 -107.4(4) . . . . ? C1 Pd1 N1 C28 172.2(3) . . . . ? N2 Pd1 N1 C28 -16.1(3) . . . . ? C2 Pd1 N1 C28 -168.5(3) . . . . ? Pd2 Pd1 N1 C28 55.2(4) . . . . ? N1 Pd1 N2 C26 -172.6(4) . . . . ? C2 Pd1 N2 C26 -18.5(5) . . . . ? Pd2 Pd1 N2 C26 35.1(4) . . . . ? N1 Pd1 N2 C27 13.3(3) . . . . ? C2 Pd1 N2 C27 167.4(3) . . . . ? Pd2 Pd1 N2 C27 -139.0(3) . . . . ? C3 Pd2 N3 C29 -84.3(9) . . . . ? N4 Pd2 N3 C29 -172.1(4) . . . . ? Pd1 Pd2 N3 C29 15.0(4) . . . . ? C2 Pd2 N3 C29 11.3(6) . . . . ? Pd3 Pd2 N3 C29 -61.9(4) . . . . ? C3 Pd2 N3 C40 88.2(8) . . . . ? N4 Pd2 N3 C40 0.3(3) . . . . ? Pd1 Pd2 N3 C40 -172.5(3) . . . . ? C2 Pd2 N3 C40 -176.3(3) . . . . ? Pd3 Pd2 N3 C40 110.5(3) . . . . ? C3 Pd2 N4 C38 15.0(4) . . . . ? N3 Pd2 N4 C38 -177.8(4) . . . . ? C2 Pd2 N4 C38 -0.1(5) . . . . ? Pd3 Pd2 N4 C38 89.6(4) . . . . ? C3 Pd2 N4 C39 -169.0(3) . . . . ? N3 Pd2 N4 C39 -1.8(3) . . . . ? C2 Pd2 N4 C39 175.9(3) . . . . ? Pd3 Pd2 N4 C39 -94.4(3) . . . . ? C5 Pd3 N5 C41 27.9(5) . . . . ? N6 Pd3 N5 C41 178.6(4) . . . . ? C4 Pd3 N5 C41 -6.6(5) . . . . ? Pd2 Pd3 N5 C41 -68.8(4) . . . . ? C5 Pd3 N5 C52 -153.4(3) . . . . ? N6 Pd3 N5 C52 -2.7(3) . . . . ? C4 Pd3 N5 C52 172.1(3) . . . . ? Pd2 Pd3 N5 C52 109.9(3) . . . . ? C5 Pd3 N6 C50 -30.5(5) . . . . ? C6 Pd3 N6 C50 -1.9(4) . . . . ? N5 Pd3 N6 C50 -179.0(4) . . . . ? Pd2 Pd3 N6 C50 101.6(4) . . . . ? C5 Pd3 N6 C51 151.4(3) . . . . ? C6 Pd3 N6 C51 180.0(3) . . . . ? N5 Pd3 N6 C51 2.9(3) . . . . ? Pd2 Pd3 N6 C51 -76.5(3) . . . . ? C53 Pd4 N7 C69 15.5(4) . . . . ? N8 Pd4 N7 C69 -176.2(4) . . . . ? C54 Pd4 N7 C69 37.0(5) . . . . ? Pd5 Pd4 N7 C69 -100.8(5) . . . . ? C53 Pd4 N7 C80 -176.2(3) . . . . ? N8 Pd4 N7 C80 -8.0(3) . . . . ? C54 Pd4 N7 C80 -154.7(3) . . . . ? Pd5 Pd4 N7 C80 67.4(5) . . . . ? C53 Pd4 N8 C78 -92.0(9) . . . . ? N7 Pd4 N8 C78 -172.2(4) . . . . ? C54 Pd4 N8 C78 -28.5(5) . . . . ? Pd5 Pd4 N8 C78 29.0(4) . . . . ? C53 Pd4 N8 C79 84.7(9) . . . . ? N7 Pd4 N8 C79 4.5(3) . . . . ? C54 Pd4 N8 C79 148.1(3) . . . . ? Pd5 Pd4 N8 C79 -154.4(3) . . . . ? C55 Pd5 N9 C81 -94.2(9) . . . . ? N10 Pd5 N9 C81 -171.1(4) . . . . ? Pd4 Pd5 N9 C81 13.5(4) . . . . ? C54 Pd5 N9 C81 13.6(6) . . . . ? Pd6 Pd5 N9 C81 -61.6(4) . . . . ? C55 Pd5 N9 C92 78.1(9) . . . . ? N10 Pd5 N9 C92 1.2(3) . . . . ? Pd4 Pd5 N9 C92 -174.2(3) . . . . ? C54 Pd5 N9 C92 -174.1(3) . . . . ? Pd6 Pd5 N9 C92 110.7(3) . . . . ? C55 Pd5 N10 C90 11.2(5) . . . . ? N9 Pd5 N10 C90 179.9(5) . . . . ? C54 Pd5 N10 C90 -3.0(5) . . . . ? Pd6 Pd5 N10 C90 84.7(4) . . . . ? C55 Pd5 N10 C91 -171.3(3) . . . . ? N9 Pd5 N10 C91 -2.6(3) . . . . ? C54 Pd5 N10 C91 174.5(3) . . . . ? Pd6 Pd5 N10 C91 -97.8(3) . . . . ? C57 Pd6 N11 C93 25.2(5) . . . . ? N12 Pd6 N11 C93 176.7(4) . . . . ? C56 Pd6 N11 C93 -9.1(4) . . . . ? Pd5 Pd6 N11 C93 -69.9(4) . . . . ? C57 Pd6 N11 C104 -156.0(3) . . . . ? N12 Pd6 N11 C104 -4.6(3) . . . . ? C56 Pd6 N11 C104 169.7(3) . . . . ? Pd5 Pd6 N11 C104 108.8(3) . . . . ? C57 Pd6 N12 C102 -29.2(5) . . . . ? C58 Pd6 N12 C102 -1.6(4) . . . . ? N11 Pd6 N12 C102 -179.3(4) . . . . ? Pd5 Pd6 N12 C102 102.5(4) . . . . ? C57 Pd6 N12 C103 155.6(3) . . . . ? C58 Pd6 N12 C103 -176.7(3) . . . . ? N11 Pd6 N12 C103 5.6(3) . . . . ? Pd5 Pd6 N12 C103 -72.7(3) . . . . ? N1 Pd1 C1 C2 159.7(2) . . . . ? Pd2 Pd1 C1 C2 -46.2(2) . . . . ? N1 Pd1 C1 C6 -84.6(4) . . . . ? C2 Pd1 C1 C6 115.7(5) . . . . ? Pd2 Pd1 C1 C6 69.5(3) . . . . ? C6 C1 C2 C3 -15.7(6) . . . . ? Pd1 C1 C2 C3 102.7(3) . . . . ? C6 C1 C2 C7 147.0(4) . . . . ? Pd1 C1 C2 C7 -94.5(4) . . . . ? C6 C1 C2 Pd1 -118.5(4) . . . . ? C6 C1 C2 Pd2 -70.0(4) . . . . ? Pd1 C1 C2 Pd2 48.43(18) . . . . ? N2 Pd1 C2 C1 -170.0(3) . . . . ? N1 Pd1 C2 C1 -31.0(4) . . . . ? Pd2 Pd1 C2 C1 127.0(3) . . . . ? C1 Pd1 C2 C3 -111.4(4) . . . . ? N2 Pd1 C2 C3 78.6(4) . . . . ? N1 Pd1 C2 C3 -142.4(3) . . . . ? Pd2 Pd1 C2 C3 15.6(3) . . . . ? C1 Pd1 C2 C7 117.6(4) . . . . ? N2 Pd1 C2 C7 -52.4(4) . . . . ? N1 Pd1 C2 C7 86.6(3) . . . . ? Pd2 Pd1 C2 C7 -115.4(3) . . . . ? C1 Pd1 C2 Pd2 -127.0(3) . . . . ? N2 Pd1 C2 Pd2 63.0(2) . . . . ? N1 Pd1 C2 Pd2 -158.00(18) . . . . ? C3 Pd2 C2 C1 113.2(4) . . . . ? N4 Pd2 C2 C1 140.9(3) . . . . ? N3 Pd2 C2 C1 -43.5(4) . . . . ? Pd1 Pd2 C2 C1 -48.3(2) . . . . ? Pd3 Pd2 C2 C1 35.0(3) . . . . ? N4 Pd2 C2 C3 27.7(3) . . . . ? N3 Pd2 C2 C3 -156.7(3) . . . . ? Pd1 Pd2 C2 C3 -161.5(3) . . . . ? Pd3 Pd2 C2 C3 -78.2(3) . . . . ? C3 Pd2 C2 C7 -103.0(4) . . . . ? N4 Pd2 C2 C7 -75.4(4) . . . . ? N3 Pd2 C2 C7 100.2(4) . . . . ? Pd1 Pd2 C2 C7 95.5(3) . . . . ? Pd3 Pd2 C2 C7 178.8(3) . . . . ? C3 Pd2 C2 Pd1 161.5(3) . . . . ? N4 Pd2 C2 Pd1 -170.87(14) . . . . ? N3 Pd2 C2 Pd1 4.7(3) . . . . ? Pd3 Pd2 C2 Pd1 83.28(8) . . . . ? C1 C2 C3 C4 19.2(5) . . . . ? C7 C2 C3 C4 -144.3(4) . . . . ? Pd1 C2 C3 C4 90.3(4) . . . . ? Pd2 C2 C3 C4 108.3(4) . . . . ? C1 C2 C3 Pd2 -89.1(4) . . . . ? C7 C2 C3 Pd2 107.4(3) . . . . ? Pd1 C2 C3 Pd2 -18.0(3) . . . . ? N4 Pd2 C3 C2 -159.2(3) . . . . ? N3 Pd2 C3 C2 115.5(7) . . . . ? Pd1 Pd2 C3 C2 14.5(2) . . . . ? Pd3 Pd2 C3 C2 92.1(3) . . . . ? N4 Pd2 C3 C4 81.1(3) . . . . ? N3 Pd2 C3 C4 -4.3(9) . . . . ? Pd1 Pd2 C3 C4 -105.2(3) . . . . ? C2 Pd2 C3 C4 -119.7(4) . . . . ? Pd3 Pd2 C3 C4 -27.7(2) . . . . ? C2 C3 C4 C5 6.3(6) . . . . ? Pd2 C3 C4 C5 109.9(4) . . . . ? C2 C3 C4 Pd3 -66.8(4) . . . . ? Pd2 C3 C4 Pd3 36.8(3) . . . . ? N5 Pd3 C4 C5 139.8(3) . . . . ? Pd2 Pd3 C4 C5 -145.7(3) . . . . ? C5 Pd3 C4 C3 118.7(4) . . . . ? C6 Pd3 C4 C3 82.0(3) . . . . ? N5 Pd3 C4 C3 -101.5(3) . . . . ? Pd2 Pd3 C4 C3 -27.1(2) . . . . ? C3 C4 C5 C6 -33.2(5) . . . . ? Pd3 C4 C5 C6 61.4(3) . . . . ? C3 C4 C5 C16 153.6(4) . . . . ? Pd3 C4 C5 C16 -111.9(4) . . . . ? C3 C4 C5 Pd3 -94.5(4) . . . . ? N6 Pd3 C5 C4 166.8(3) . . . . ? C6 Pd3 C5 C4 120.7(4) . . . . ? N5 Pd3 C5 C4 -59.3(4) . . . . ? Pd2 Pd3 C5 C4 31.3(3) . . . . ? N6 Pd3 C5 C6 46.1(4) . . . . ? N5 Pd3 C5 C6 179.9(2) . . . . ? C4 Pd3 C5 C6 -120.7(4) . . . . ? Pd2 Pd3 C5 C6 -89.4(2) . . . . ? N6 Pd3 C5 C16 -72.1(4) . . . . ? C6 Pd3 C5 C16 -118.2(5) . . . . ? N5 Pd3 C5 C16 61.7(4) . . . . ? C4 Pd3 C5 C16 121.1(5) . . . . ? Pd2 Pd3 C5 C16 152.4(3) . . . . ? C4 C5 C6 C1 36.7(5) . . . . ? C16 C5 C6 C1 -150.0(4) . . . . ? Pd3 C5 C6 C1 99.4(4) . . . . ? C4 C5 C6 Pd3 -62.8(3) . . . . ? C16 C5 C6 Pd3 110.6(4) . . . . ? C2 C1 C6 C5 -13.4(6) . . . . ? Pd1 C1 C6 C5 -106.0(4) . . . . ? C2 C1 C6 Pd3 62.7(4) . . . . ? Pd1 C1 C6 Pd3 -29.9(4) . . . . ? N6 Pd3 C6 C5 -150.1(3) . . . . ? C4 Pd3 C6 C5 35.7(3) . . . . ? Pd2 Pd3 C6 C5 96.0(2) . . . . ? N6 Pd3 C6 C1 93.6(3) . . . . ? C4 Pd3 C6 C1 -80.6(3) . . . . ? Pd2 Pd3 C6 C1 -20.3(3) . . . . ? C1 C2 C7 C8 -54.9(5) . . . . ? C3 C2 C7 C8 107.9(5) . . . . ? Pd1 C2 C7 C8 -124.0(3) . . . . ? Pd2 C2 C7 C8 166.9(3) . . . . ? C2 C7 C8 C9 -31.6(5) . . . . ? C7 C8 C9 C10 -59.7(5) . . . . ? C7 C8 C9 C14 108.1(5) . . . . ? C14 C9 C10 C11 -10.9(6) . . . . ? C8 C9 C10 C11 157.0(4) . . . . ? C9 C10 C11 C12 -0.5(7) . . . . ? C10 C11 C12 C13 11.8(7) . . . . ? C10 C11 C12 C15 -152.2(4) . . . . ? C11 C12 C13 C14 -11.6(7) . . . . ? C15 C12 C13 C14 152.5(4) . . . . ? C12 C13 C14 C9 0.1(7) . . . . ? C10 C9 C14 C13 11.1(6) . . . . ? C8 C9 C14 C13 -157.0(4) . . . . ? C13 C12 C15 C16 -71.7(6) . . . . ? C11 C12 C15 C16 92.1(5) . . . . ? C4 C5 C16 C15 -82.2(6) . . . . ? C6 C5 C16 C15 105.3(5) . . . . ? Pd3 C5 C16 C15 -170.3(3) . . . . ? C12 C15 C16 C5 -16.3(6) . . . . ? C28 N1 C17 C18 -1.5(7) . . . . ? Pd1 N1 C17 C18 160.1(4) . . . . ? N1 C17 C18 C19 0.1(8) . . . . ? C17 C18 C19 C20 1.5(8) . . . . ? C18 C19 C20 C28 -1.8(7) . . . . ? C18 C19 C20 C21 179.8(5) . . . . ? C28 C20 C21 C22 4.7(8) . . . . ? C19 C20 C21 C22 -177.0(5) . . . . ? C20 C21 C22 C23 -2.5(9) . . . . ? C21 C22 C23 C27 -2.7(8) . . . . ? C21 C22 C23 C24 178.7(5) . . . . ? C27 C23 C24 C25 -0.9(7) . . . . ? C22 C23 C24 C25 177.7(5) . . . . ? C23 C24 C25 C26 -4.7(8) . . . . ? C27 N2 C26 C25 -0.6(7) . . . . ? Pd1 N2 C26 C25 -174.4(3) . . . . ? C24 C25 C26 N2 5.7(7) . . . . ? C26 N2 C27 C23 -5.5(7) . . . . ? Pd1 N2 C27 C23 169.3(4) . . . . ? C26 N2 C27 C28 176.4(4) . . . . ? Pd1 N2 C27 C28 -8.8(5) . . . . ? C24 C23 C27 N2 6.3(7) . . . . ? C22 C23 C27 N2 -172.4(5) . . . . ? C24 C23 C27 C28 -175.7(4) . . . . ? C22 C23 C27 C28 5.6(7) . . . . ? C17 N1 C28 C20 1.2(7) . . . . ? Pd1 N1 C28 C20 -163.6(4) . . . . ? C17 N1 C28 C27 -178.3(4) . . . . ? Pd1 N1 C28 C27 16.9(5) . . . . ? C19 C20 C28 N1 0.4(7) . . . . ? C21 C20 C28 N1 178.9(5) . . . . ? C19 C20 C28 C27 179.9(4) . . . . ? C21 C20 C28 C27 -1.6(7) . . . . ? N2 C27 C28 N1 -5.8(6) . . . . ? C23 C27 C28 N1 176.0(4) . . . . ? N2 C27 C28 C20 174.6(4) . . . . ? C23 C27 C28 C20 -3.5(7) . . . . ? C40 N3 C29 C30 4.0(7) . . . . ? Pd2 N3 C29 C30 176.0(4) . . . . ? N3 C29 C30 C31 -0.3(8) . . . . ? C29 C30 C31 C32 -3.5(8) . . . . ? C30 C31 C32 C40 3.4(8) . . . . ? C30 C31 C32 C33 -177.1(5) . . . . ? C31 C32 C33 C34 -179.5(6) . . . . ? C40 C32 C33 C34 0.0(8) . . . . ? C32 C33 C34 C35 -1.1(9) . . . . ? C33 C34 C35 C39 -0.1(9) . . . . ? C33 C34 C35 C36 -178.8(6) . . . . ? C39 C35 C36 C37 -0.8(9) . . . . ? C34 C35 C36 C37 177.9(6) . . . . ? C35 C36 C37 C38 -1.0(9) . . . . ? C39 N4 C38 C37 -0.7(8) . . . . ? Pd2 N4 C38 C37 175.1(4) . . . . ? C36 C37 C38 N4 1.9(9) . . . . ? C38 N4 C39 C35 -1.3(7) . . . . ? Pd2 N4 C39 C35 -177.7(4) . . . . ? C38 N4 C39 C40 179.5(4) . . . . ? Pd2 N4 C39 C40 3.1(5) . . . . ? C36 C35 C39 N4 2.0(8) . . . . ? C34 C35 C39 N4 -176.7(5) . . . . ? C36 C35 C39 C40 -178.8(5) . . . . ? C34 C35 C39 C40 2.4(7) . . . . ? C29 N3 C40 C32 -4.0(7) . . . . ? Pd2 N3 C40 C32 -177.4(4) . . . . ? C29 N3 C40 C39 174.6(4) . . . . ? Pd2 N3 C40 C39 1.2(5) . . . . ? C31 C32 C40 N3 0.4(7) . . . . ? C33 C32 C40 N3 -179.2(5) . . . . ? C31 C32 C40 C39 -178.2(5) . . . . ? C33 C32 C40 C39 2.2(7) . . . . ? N4 C39 C40 N3 -3.0(7) . . . . ? C35 C39 C40 N3 177.9(4) . . . . ? N4 C39 C40 C32 175.7(4) . . . . ? C35 C39 C40 C32 -3.5(7) . . . . ? C52 N5 C41 C42 -0.7(7) . . . . ? Pd3 N5 C41 C42 178.0(4) . . . . ? N5 C41 C42 C43 0.4(8) . . . . ? C41 C42 C43 C44 0.1(8) . . . . ? C42 C43 C44 C52 -0.2(7) . . . . ? C42 C43 C44 C45 179.4(5) . . . . ? C43 C44 C45 C46 179.7(5) . . . . ? C52 C44 C45 C46 -0.6(8) . . . . ? C44 C45 C46 C47 0.2(8) . . . . ? C45 C46 C47 C48 178.7(5) . . . . ? C45 C46 C47 C51 1.3(8) . . . . ? C51 C47 C48 C49 -0.2(7) . . . . ? C46 C47 C48 C49 -177.7(5) . . . . ? C47 C48 C49 C50 0.1(8) . . . . ? C51 N6 C50 C49 1.7(7) . . . . ? Pd3 N6 C50 C49 -176.3(4) . . . . ? C48 C49 C50 N6 -0.9(8) . . . . ? C50 N6 C51 C47 -1.8(7) . . . . ? Pd3 N6 C51 C47 176.5(3) . . . . ? C50 N6 C51 C52 179.1(4) . . . . ? Pd3 N6 C51 C52 -2.6(5) . . . . ? C48 C47 C51 N6 1.1(7) . . . . ? C46 C47 C51 N6 178.7(4) . . . . ? C48 C47 C51 C52 -179.8(4) . . . . ? C46 C47 C51 C52 -2.2(7) . . . . ? C41 N5 C52 C44 0.4(7) . . . . ? Pd3 N5 C52 C44 -178.4(4) . . . . ? C41 N5 C52 C51 -178.9(4) . . . . ? Pd3 N5 C52 C51 2.3(5) . . . . ? C43 C44 C52 N5 0.0(7) . . . . ? C45 C44 C52 N5 -179.6(4) . . . . ? C43 C44 C52 C51 179.3(4) . . . . ? C45 C44 C52 C51 -0.3(7) . . . . ? N6 C51 C52 N5 0.2(6) . . . . ? C47 C51 C52 N5 -178.9(4) . . . . ? N6 C51 C52 C44 -179.1(4) . . . . ? C47 C51 C52 C44 1.8(7) . . . . ? N8 Pd4 C53 C54 76.5(9) . . . . ? N7 Pd4 C53 C54 154.5(3) . . . . ? Pd5 Pd4 C53 C54 -44.9(2) . . . . ? N8 Pd4 C53 C58 -167.9(7) . . . . ? N7 Pd4 C53 C58 -89.9(4) . . . . ? C54 Pd4 C53 C58 115.6(5) . . . . ? Pd5 Pd4 C53 C58 70.7(4) . . . . ? C58 C53 C54 C55 -15.9(6) . . . . ? Pd4 C53 C54 C55 102.2(3) . . . . ? C58 C53 C54 C59 146.5(4) . . . . ? Pd4 C53 C54 C59 -95.3(4) . . . . ? C58 C53 C54 Pd4 -118.1(4) . . . . ? C58 C53 C54 Pd5 -70.6(4) . . . . ? Pd4 C53 C54 Pd5 47.49(19) . . . . ? N8 Pd4 C54 C53 -162.9(3) . . . . ? N7 Pd4 C54 C53 -35.6(3) . . . . ? Pd5 Pd4 C54 C53 128.4(3) . . . . ? C53 Pd4 C54 C55 -111.4(4) . . . . ? N8 Pd4 C54 C55 85.6(4) . . . . ? N7 Pd4 C54 C55 -147.0(3) . . . . ? Pd5 Pd4 C54 C55 16.9(3) . . . . ? C53 Pd4 C54 C59 115.8(4) . . . . ? N8 Pd4 C54 C59 -47.1(4) . . . . ? N7 Pd4 C54 C59 80.2(3) . . . . ? Pd5 Pd4 C54 C59 -115.8(3) . . . . ? C53 Pd4 C54 Pd5 -128.4(3) . . . . ? N8 Pd4 C54 Pd5 68.7(2) . . . . ? N7 Pd4 C54 Pd5 -163.94(16) . . . . ? C55 Pd5 C54 C53 112.6(4) . . . . ? N10 Pd5 C54 C53 138.7(3) . . . . ? N9 Pd5 C54 C53 -47.3(5) . . . . ? Pd4 Pd5 C54 C53 -47.1(2) . . . . ? Pd6 Pd5 C54 C53 33.9(3) . . . . ? N10 Pd5 C54 C55 26.1(3) . . . . ? N9 Pd5 C54 C55 -159.9(3) . . . . ? Pd4 Pd5 C54 C55 -159.8(3) . . . . ? Pd6 Pd5 C54 C55 -78.7(3) . . . . ? C55 Pd5 C54 C59 -104.6(4) . . . . ? N10 Pd5 C54 C59 -78.5(4) . . . . ? N9 Pd5 C54 C59 95.6(4) . . . . ? Pd4 Pd5 C54 C59 95.7(3) . . . . ? Pd6 Pd5 C54 C59 176.7(3) . . . . ? C55 Pd5 C54 Pd4 159.8(3) . . . . ? N10 Pd5 C54 Pd4 -174.13(14) . . . . ? N9 Pd5 C54 Pd4 -0.1(3) . . . . ? Pd6 Pd5 C54 Pd4 81.02(8) . . . . ? C53 C54 C55 C56 18.0(5) . . . . ? C59 C54 C55 C56 -144.7(4) . . . . ? Pd4 C54 C55 C56 88.5(4) . . . . ? Pd5 C54 C55 C56 108.1(4) . . . . ? C53 C54 C55 Pd5 -90.2(4) . . . . ? C59 C54 C55 Pd5 107.1(3) . . . . ? Pd4 C54 C55 Pd5 -19.6(3) . . . . ? N10 Pd5 C55 C54 -160.0(3) . . . . ? N9 Pd5 C55 C54 125.1(8) . . . . ? Pd4 Pd5 C55 C54 15.9(2) . . . . ? Pd6 Pd5 C55 C54 91.0(3) . . . . ? N10 Pd5 C55 C56 80.2(3) . . . . ? N9 Pd5 C55 C56 5.3(10) . . . . ? Pd4 Pd5 C55 C56 -103.9(3) . . . . ? C54 Pd5 C55 C56 -119.8(4) . . . . ? Pd6 Pd5 C55 C56 -28.8(2) . . . . ? C54 C55 C56 C57 8.3(6) . . . . ? Pd5 C55 C56 C57 111.6(4) . . . . ? C54 C55 C56 Pd6 -64.8(4) . . . . ? Pd5 C55 C56 Pd6 38.6(3) . . . . ? C58 Pd6 C56 C57 -36.2(3) . . . . ? N11 Pd6 C56 C57 141.0(3) . . . . ? Pd5 Pd6 C56 C57 -146.2(3) . . . . ? C57 Pd6 C56 C55 118.0(4) . . . . ? C58 Pd6 C56 C55 81.8(3) . . . . ? N11 Pd6 C56 C55 -101.0(3) . . . . ? Pd5 Pd6 C56 C55 -28.2(2) . . . . ? C55 C56 C57 C58 -34.7(5) . . . . ? Pd6 C56 C57 C58 60.2(3) . . . . ? C55 C56 C57 C68 152.2(4) . . . . ? Pd6 C56 C57 C68 -113.0(4) . . . . ? C55 C56 C57 Pd6 -94.9(4) . . . . ? C58 Pd6 C57 C56 121.4(4) . . . . ? N12 Pd6 C57 C56 166.1(2) . . . . ? N11 Pd6 C57 C56 -58.5(3) . . . . ? Pd5 Pd6 C57 C56 30.7(3) . . . . ? N12 Pd6 C57 C58 44.6(4) . . . . ? N11 Pd6 C57 C58 -180.0(2) . . . . ? C56 Pd6 C57 C58 -121.4(4) . . . . ? Pd5 Pd6 C57 C58 -90.7(2) . . . . ? C58 Pd6 C57 C68 -118.0(5) . . . . ? N12 Pd6 C57 C68 -73.4(4) . . . . ? N11 Pd6 C57 C68 62.1(4) . . . . ? C56 Pd6 C57 C68 120.6(5) . . . . ? Pd5 Pd6 C57 C68 151.3(3) . . . . ? C56 C57 C58 C53 36.9(5) . . . . ? C68 C57 C58 C53 -149.9(4) . . . . ? Pd6 C57 C58 C53 98.9(4) . . . . ? C56 C57 C58 Pd6 -62.0(3) . . . . ? C68 C57 C58 Pd6 111.2(4) . . . . ? C54 C53 C58 C57 -12.6(6) . . . . ? Pd4 C53 C58 C57 -105.2(4) . . . . ? C54 C53 C58 Pd6 64.1(4) . . . . ? Pd4 C53 C58 Pd6 -28.4(4) . . . . ? N12 Pd6 C58 C57 -150.8(2) . . . . ? C56 Pd6 C58 C57 35.4(3) . . . . ? Pd5 Pd6 C58 C57 94.7(2) . . . . ? C57 Pd6 C58 C53 -117.0(4) . . . . ? N12 Pd6 C58 C53 92.1(3) . . . . ? C56 Pd6 C58 C53 -81.6(3) . . . . ? Pd5 Pd6 C58 C53 -22.3(3) . . . . ? C53 C54 C59 C60 -53.0(6) . . . . ? C55 C54 C59 C60 109.3(5) . . . . ? Pd4 C54 C59 C60 -121.6(4) . . . . ? Pd5 C54 C59 C60 169.0(3) . . . . ? C54 C59 C60 C61 -34.3(6) . . . . ? C59 C60 C61 C66 109.7(5) . . . . ? C59 C60 C61 C62 -57.8(6) . . . . ? C66 C61 C62 C63 -12.9(6) . . . . ? C60 C61 C62 C63 154.9(4) . . . . ? C61 C62 C63 C64 1.4(7) . . . . ? C62 C63 C64 C65 11.3(6) . . . . ? C62 C63 C64 C67 -152.4(4) . . . . ? C63 C64 C65 C66 -12.2(7) . . . . ? C67 C64 C65 C66 151.4(4) . . . . ? C64 C65 C66 C61 0.6(7) . . . . ? C62 C61 C66 C65 12.0(6) . . . . ? C60 C61 C66 C65 -156.0(4) . . . . ? C65 C64 C67 C68 -65.3(6) . . . . ? C63 C64 C67 C68 98.2(5) . . . . ? C56 C57 C68 C67 -76.5(6) . . . . ? C58 C57 C68 C67 111.1(5) . . . . ? Pd6 C57 C68 C67 -165.0(3) . . . . ? C64 C67 C68 C57 -23.8(6) . . . . ? C80 N7 C69 C70 -2.3(7) . . . . ? Pd4 N7 C69 C70 165.4(4) . . . . ? N7 C69 C70 C71 2.7(9) . . . . ? C69 C70 C71 C72 0.3(9) . . . . ? C70 C71 C72 C80 -3.3(8) . . . . ? C70 C71 C72 C73 176.6(6) . . . . ? C71 C72 C73 C74 -179.1(6) . . . . ? C80 C72 C73 C74 0.9(8) . . . . ? C72 C73 C74 C75 -2.3(8) . . . . ? C73 C74 C75 C76 -179.1(5) . . . . ? C73 C74 C75 C79 0.1(7) . . . . ? C79 C75 C76 C77 0.2(7) . . . . ? C74 C75 C76 C77 179.3(5) . . . . ? C75 C76 C77 C78 -3.0(7) . . . . ? C79 N8 C78 C77 1.1(7) . . . . ? Pd4 N8 C78 C77 177.6(3) . . . . ? C76 C77 C78 N8 2.5(7) . . . . ? C78 N8 C79 C75 -4.1(6) . . . . ? Pd4 N8 C79 C75 178.8(3) . . . . ? C78 N8 C79 C80 176.6(4) . . . . ? Pd4 N8 C79 C80 -0.4(5) . . . . ? C76 C75 C79 N8 3.6(7) . . . . ? C74 C75 C79 N8 -175.6(4) . . . . ? C76 C75 C79 C80 -177.2(4) . . . . ? C74 C75 C79 C80 3.6(7) . . . . ? C69 N7 C80 C72 -1.1(7) . . . . ? Pd4 N7 C80 C72 -170.6(4) . . . . ? C69 N7 C80 C79 180.0(4) . . . . ? Pd4 N7 C80 C79 10.4(5) . . . . ? C71 C72 C80 N7 3.8(7) . . . . ? C73 C72 C80 N7 -176.1(4) . . . . ? C71 C72 C80 C79 -177.2(5) . . . . ? C73 C72 C80 C79 2.8(7) . . . . ? N8 C79 C80 N7 -6.9(6) . . . . ? C75 C79 C80 N7 173.9(4) . . . . ? N8 C79 C80 C72 174.2(4) . . . . ? C75 C79 C80 C72 -5.1(7) . . . . ? C92 N9 C81 C82 3.4(7) . . . . ? Pd5 N9 C81 C82 175.3(4) . . . . ? N9 C81 C82 C83 0.1(8) . . . . ? C81 C82 C83 C84 -2.8(9) . . . . ? C82 C83 C84 C92 1.8(9) . . . . ? C82 C83 C84 C85 -176.6(6) . . . . ? C83 C84 C85 C86 178.0(7) . . . . ? C92 C84 C85 C86 -0.5(10) . . . . ? C84 C85 C86 C87 -1.7(12) . . . . ? C85 C86 C87 C88 -177.9(7) . . . . ? C85 C86 C87 C91 1.9(11) . . . . ? C91 C87 C88 C89 -2.2(10) . . . . ? C86 C87 C88 C89 177.5(7) . . . . ? C87 C88 C89 C90 0.8(11) . . . . ? C91 N10 C90 C89 -0.4(8) . . . . ? Pd5 N10 C90 C89 177.0(5) . . . . ? C88 C89 C90 N10 0.6(10) . . . . ? C90 N10 C91 C87 -1.2(7) . . . . ? Pd5 N10 C91 C87 -179.0(4) . . . . ? C90 N10 C91 C92 -178.5(5) . . . . ? Pd5 N10 C91 C92 3.7(5) . . . . ? C88 C87 C91 N10 2.5(9) . . . . ? C86 C87 C91 N10 -177.2(6) . . . . ? C88 C87 C91 C92 179.8(6) . . . . ? C86 C87 C91 C92 0.0(9) . . . . ? C81 N9 C92 C84 -4.3(7) . . . . ? Pd5 N9 C92 C84 -177.6(4) . . . . ? C81 N9 C92 C91 173.7(4) . . . . ? Pd5 N9 C92 C91 0.4(5) . . . . ? C83 C84 C92 N9 1.8(8) . . . . ? C85 C84 C92 N9 -179.7(5) . . . . ? C83 C84 C92 C91 -176.2(5) . . . . ? C85 C84 C92 C91 2.3(8) . . . . ? N10 C91 C92 N9 -2.8(7) . . . . ? C87 C91 C92 N9 179.8(5) . . . . ? N10 C91 C92 C84 175.3(4) . . . . ? C87 C91 C92 C84 -2.1(7) . . . . ? C104 N11 C93 C94 -2.0(7) . . . . ? Pd6 N11 C93 C94 176.7(4) . . . . ? N11 C93 C94 C95 1.1(8) . . . . ? C93 C94 C95 C96 0.2(9) . . . . ? C94 C95 C96 C104 -0.4(8) . . . . ? C94 C95 C96 C97 178.5(5) . . . . ? C95 C96 C97 C98 179.8(5) . . . . ? C104 C96 C97 C98 -1.3(8) . . . . ? C96 C97 C98 C99 1.9(8) . . . . ? C97 C98 C99 C100 178.3(5) . . . . ? C97 C98 C99 C103 -1.4(8) . . . . ? C103 C99 C100 C101 1.1(7) . . . . ? C98 C99 C100 C101 -178.5(5) . . . . ? C99 C100 C101 C102 -0.2(8) . . . . ? C103 N12 C102 C101 0.7(7) . . . . ? Pd6 N12 C102 C101 -174.3(4) . . . . ? C100 C101 C102 N12 -0.8(8) . . . . ? C102 N12 C103 C99 0.4(7) . . . . ? Pd6 N12 C103 C99 176.1(4) . . . . ? C102 N12 C103 C104 178.5(4) . . . . ? Pd6 N12 C103 C104 -5.8(5) . . . . ? C100 C99 C103 N12 -1.3(7) . . . . ? C98 C99 C103 N12 178.4(4) . . . . ? C100 C99 C103 C104 -179.4(4) . . . . ? C98 C99 C103 C104 0.3(7) . . . . ? C93 N11 C104 C96 1.8(7) . . . . ? Pd6 N11 C104 C96 -177.1(4) . . . . ? C93 N11 C104 C103 -178.0(4) . . . . ? Pd6 N11 C104 C103 3.1(5) . . . . ? C95 C96 C104 N11 -0.5(7) . . . . ? C97 C96 C104 N11 -179.5(4) . . . . ? C95 C96 C104 C103 179.3(5) . . . . ? C97 C96 C104 C103 0.2(7) . . . . ? N12 C103 C104 N11 1.8(6) . . . . ? C99 C103 C104 N11 180.0(4) . . . . ? N12 C103 C104 C96 -178.0(4) . . . . ? C99 C103 C104 C96 0.2(7) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.727 _refine_diff_density_min -1.400 _refine_diff_density_rms 0.155 _database_code_depnum_ccdc_archive 'CCDC 921347' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global # Attachment '5.cif' #============================================================================== data_usui17 #TrackingRef '5.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C50 H41 B2 F8 N7 O2 Pd3' _chemical_formula_moiety 'C43 H24 N6 Pd3, C6 H6, 2(B F4), C H3 N O2 ' _chemical_formula_weight 1264.73 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 12.978(5) _cell_length_b 14.106(5) _cell_length_c 14.993(6) _cell_angle_alpha 83.662(6) _cell_angle_beta 65.457(4) _cell_angle_gamma 70.420(6) _cell_volume 2351.0(14) _cell_formula_units_Z 2 _cell_measurement_reflns_used 1346 _cell_measurement_theta_min 3.17 _cell_measurement_theta_max 27.47 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.786 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1252.00 _exptl_absorpt_coefficient_mu 1.218 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.550 _exptl_absorpt_correction_T_max 0.885 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 23216 _diffrn_reflns_av_R_equivalents 0.0801 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 10707 _reflns_number_gt 5576 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_ref 0.0992 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5576 _refine_ls_number_parameters 667 _refine_ls_goodness_of_fit_ref 0.739 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 1986.6000 2772.2400 821.8180 ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.260 _refine_diff_density_min -1.150 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.0013 0.0007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pd Pd -0.9988 1.0072 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.22767(4) 0.39659(4) 0.78024(4) 0.02852(15) Uani 1.0 2 d . . . Pd2 Pd 0.45340(4) 0.29618(4) 0.72841(4) 0.02718(14) Uani 1.0 2 d . . . Pd3 Pd 0.42778(12) 0.24131(9) 0.55775(9) 0.0256(4) Uiso 0.5000 2 d . . . Pd4 Pd 0.39495(12) 0.25071(9) 0.56435(9) 0.0230(4) Uiso 0.5000 2 d . . . F1 F 0.5210(9) 0.5880(5) 0.8943(4) 0.144(3) Uani 1.0 2 d . . . F2 F 0.4563(4) 0.6491(4) 0.7770(4) 0.0719(18) Uani 1.0 2 d . . . F3 F 0.6142(6) 0.6789(5) 0.7771(6) 0.099(3) Uani 1.0 2 d . . . F4 F 0.6309(5) 0.5227(4) 0.7399(4) 0.0651(17) Uani 1.0 2 d . . . F5 F 0.9642(4) 0.1514(4) 0.2693(4) 0.0617(16) Uani 1.0 2 d . . . F6 F 0.8781(8) 0.1298(7) 0.4274(5) 0.151(4) Uani 1.0 2 d . . . F7 F 0.8484(11) 0.2816(7) 0.3690(7) 0.222(4) Uani 1.0 2 d . . . F8 F 1.0206(8) 0.1934(9) 0.3742(8) 0.191(5) Uani 1.0 2 d . . . O1 O 0.4886(5) 0.7739(5) 1.0282(4) 0.0534(18) Uani 1.0 2 d . . . O2 O 0.3067(6) 0.7788(6) 1.0736(6) 0.084(3) Uani 1.0 2 d . . . N1 N 0.0420(5) 0.4151(4) 0.8278(4) 0.0323(16) Uani 1.0 2 d . . . N2 N 0.1770(5) 0.3597(4) 0.9331(4) 0.0317(16) Uani 1.0 2 d . . . N3 N 0.4203(5) 0.1657(4) 0.8080(4) 0.0293(15) Uani 1.0 2 d . . . N4 N 0.6288(5) 0.2047(5) 0.7118(5) 0.0379(18) Uani 1.0 2 d . . . N5 N 0.5536(13) 0.0994(9) 0.5605(9) 0.023(3) Uiso 0.5000 2 d . . . N6 N 0.3108(12) 0.1558(10) 0.6337(9) 0.031(4) Uiso 0.5000 2 d . . . N7 N 0.5098(12) 0.1024(9) 0.5721(9) 0.029(4) Uiso 0.5000 2 d . . . N8 N 0.2647(12) 0.1765(8) 0.6389(8) 0.019(3) Uiso 0.5000 2 d . . . N9 N 0.4086(7) 0.7363(5) 1.0674(5) 0.051(3) Uani 1.0 2 d . . . C1 C 0.2787(6) 0.4576(5) 0.6442(5) 0.0310(18) Uani 1.0 2 d . . . C2 C 0.3676(6) 0.4649(5) 0.6754(5) 0.0285(18) Uani 1.0 2 d . . . C3 C 0.4937(6) 0.4110(5) 0.6386(5) 0.0316(19) Uani 1.0 2 d . . . C4 C 0.5676(6) 0.3746(5) 0.5327(5) 0.0341(19) Uani 1.0 2 d . . . C5 C 0.5188(7) 0.3356(5) 0.4757(5) 0.043(3) Uani 1.0 2 d . . . C6 C 0.4074(7) 0.3715(5) 0.4715(5) 0.037(2) Uani 1.0 2 d . . . C7 C 0.3035(6) 0.4001(5) 0.5577(5) 0.036(2) Uani 1.0 2 d . . . C8 C -0.0258(6) 0.4411(6) 0.7770(6) 0.043(3) Uani 1.0 2 d . . . C9 C -0.1474(7) 0.4465(7) 0.8187(7) 0.053(3) Uani 1.0 2 d . . . C10 C -0.1986(7) 0.4250(6) 0.9136(7) 0.049(3) Uani 1.0 2 d . . . C11 C -0.1326(7) 0.3976(6) 0.9718(6) 0.042(3) Uani 1.0 2 d . . . C12 C -0.1816(7) 0.3757(6) 1.0735(6) 0.044(3) Uani 1.0 2 d . . . C13 C -0.1144(7) 0.3513(6) 1.1257(6) 0.045(3) Uani 1.0 2 d . . . C14 C 0.0100(6) 0.3467(5) 1.0806(5) 0.0339(19) Uani 1.0 2 d . . . C15 C 0.0823(7) 0.3249(6) 1.1338(6) 0.043(3) Uani 1.0 2 d . . . C16 C 0.1970(7) 0.3242(6) 1.0854(6) 0.044(3) Uani 1.0 2 d . . . C17 C 0.2425(6) 0.3402(6) 0.9858(6) 0.038(2) Uani 1.0 2 d . . . C18 C 0.0613(6) 0.3663(5) 0.9797(5) 0.0304(19) Uani 1.0 2 d . . . C19 C -0.0112(6) 0.3928(5) 0.9243(5) 0.0332(19) Uani 1.0 2 d . . . C20 C 0.3189(7) 0.1419(6) 0.8512(5) 0.037(2) Uani 1.0 2 d . . . C21 C 0.3140(7) 0.0520(6) 0.8964(6) 0.042(3) Uani 1.0 2 d . . . C22 C 0.4117(7) -0.0174(6) 0.9019(6) 0.049(3) Uani 1.0 2 d . . . C23 C 0.5224(7) 0.0023(6) 0.8561(5) 0.040(2) Uani 1.0 2 d . . . C24 C 0.6328(7) -0.0664(6) 0.8541(6) 0.050(3) Uani 1.0 2 d . . . C25 C 0.7360(8) -0.0462(6) 0.8076(6) 0.051(3) Uani 1.0 2 d . . . C26 C 0.7411(7) 0.0457(6) 0.7549(6) 0.048(3) Uani 1.0 2 d . . . C27 C 0.8484(7) 0.0674(7) 0.7003(7) 0.057(3) Uani 1.0 2 d . . . C28 C 0.8425(7) 0.1562(8) 0.6547(7) 0.062(3) Uani 1.0 2 d . . . C29 C 0.7327(7) 0.2233(7) 0.6620(6) 0.049(3) Uani 1.0 2 d . . . C30 C 0.6323(6) 0.1161(5) 0.7586(5) 0.035(2) Uani 1.0 2 d . . . C31 C 0.5219(7) 0.0950(5) 0.8087(5) 0.035(2) Uani 1.0 2 d . . . C32 C 0.6309(15) 0.0704(10) 0.5435(10) 0.024(3) Uiso 0.5000 2 d . . . C33 C 0.7447(18) -0.0177(15) 0.5411(14) 0.056(5) Uiso 0.5000 2 d . . . C34 C 0.6892(18) -0.0864(16) 0.5872(14) 0.051(5) Uiso 0.5000 2 d . . . C35 C 0.5670(18) -0.0708(11) 0.6228(11) 0.031(4) Uiso 0.5000 2 d . . . C36 C 0.4998(18) -0.1384(13) 0.6728(13) 0.051(5) Uiso 0.5000 2 d . . . C37 C 0.3115(19) -0.0928(14) 0.7095(13) 0.054(5) Uiso 0.5000 2 d . . . C38 C 0.1235(19) 0.0542(18) 0.7264(15) 0.057(6) Uiso 0.5000 2 d . . . C39 C 0.243(2) 0.0106(12) 0.7019(12) 0.035(4) Uiso 0.5000 2 d . . . C40 C 0.1217(15) 0.1202(14) 0.7158(12) 0.038(4) Uiso 0.5000 2 d . . . C41 C 0.1817(16) 0.1882(12) 0.6681(11) 0.026(4) Uiso 0.5000 2 d . . . C42 C 0.3704(17) 0.0590(10) 0.6442(10) 0.021(3) Uiso 0.5000 2 d . . . C43 C 0.4983(15) 0.0296(10) 0.6085(10) 0.025(4) Uiso 0.5000 2 d . . . C44 C 0.6743(16) 0.0797(13) 0.5269(12) 0.042(5) Uiso 0.5000 2 d . . . C45 C 0.6942(15) -0.0273(14) 0.5602(13) 0.041(4) Uiso 0.5000 2 d . . . C46 C 0.6381(18) -0.0970(11) 0.6049(11) 0.031(4) Uiso 0.5000 2 d . . . C47 C 0.5069(15) -0.0615(11) 0.6373(11) 0.035(4) Uiso 0.5000 2 d . . . C48 C 0.435(2) -0.1282(11) 0.6868(11) 0.031(4) Uiso 0.5000 2 d . . . C49 C 0.3745(19) -0.1121(11) 0.7023(11) 0.029(4) Uiso 0.5000 2 d . . . C50 C 0.3044(15) -0.0086(11) 0.6902(10) 0.030(4) Uiso 0.5000 2 d . . . C51 C 0.176(3) 0.0252(13) 0.7220(13) 0.040(4) Uiso 0.5000 2 d . . . C52 C 0.0719(18) 0.1513(15) 0.7137(14) 0.053(5) Uiso 0.5000 2 d . . . C53 C 0.1486(19) 0.2208(18) 0.6677(16) 0.059(7) Uiso 0.5000 2 d . . . C54 C 0.3181(15) 0.0767(11) 0.6514(10) 0.031(4) Uiso 0.5000 2 d . . . C55 C 0.4443(16) 0.0385(9) 0.6206(9) 0.018(3) Uiso 0.5000 2 d . . . C56 C 0.9052(15) 0.4623(13) 0.5458(13) 0.120(7) Uani 1.0 2 d . . . C57 C 0.9998(13) 0.4019(11) 0.4770(8) 0.088(5) Uani 1.0 2 d . . . C58 C 1.0970(12) 0.4372(14) 0.4258(9) 0.118(6) Uani 1.0 2 d . . . C59 C 0.0744(8) 0.9027(8) 0.9995(7) 0.060(3) Uani 1.0 2 d . . . C60 C 0.0656(7) 0.9777(7) 1.0544(6) 0.053(3) Uani 1.0 2 d . . . C61 C -0.0079(7) 1.0761(7) 1.0545(7) 0.057(3) Uani 1.0 2 d . . . C62 C 0.4342(8) 0.6370(7) 1.1094(6) 0.054(3) Uani 1.0 2 d . . . B1 B 0.5567(11) 0.6102(8) 0.7972(8) 0.058(4) Uani 1.0 2 d . . . B2 B 0.9209(9) 0.1939(9) 0.3604(9) 0.066(4) Uani 1.0 2 d . . . H1 H 0.0089 0.4554 0.7111 0.0539 Uiso 1.0 2 calc R . . H2 H -0.1910 0.4638 0.7800 0.0665 Uiso 1.0 2 calc R . . H3 H -0.2791 0.4302 0.9412 0.0593 Uiso 1.0 2 calc R . . H4 H -0.2610 0.3775 1.1031 0.0441 Uiso 1.0 2 calc R . . H5 H -0.1486 0.3373 1.1916 0.0499 Uiso 1.0 2 calc R . . H6 H 0.0518 0.3130 1.2006 0.0517 Uiso 1.0 2 calc R . . H7 H 0.2472 0.3107 1.1182 0.0537 Uiso 1.0 2 calc R . . H8 H 0.3219 0.3379 0.9533 0.0438 Uiso 1.0 2 calc R . . H9 H 0.2488 0.1888 0.8508 0.0447 Uiso 1.0 2 calc R . . H10 H 0.2419 0.0384 0.9228 0.0512 Uiso 1.0 2 calc R . . H11 H 0.4076 -0.0762 0.9358 0.0553 Uiso 1.0 2 calc R . . H12 H 0.6340 -0.1277 0.8845 0.0561 Uiso 1.0 2 calc R . . H13 H 0.8067 -0.0913 0.8086 0.0608 Uiso 1.0 2 calc R . . H14 H 0.9210 0.0218 0.6968 0.0642 Uiso 1.0 2 calc R . . H15 H 0.9126 0.1714 0.6183 0.0724 Uiso 1.0 2 calc R . . H16 H 0.7306 0.2841 0.6305 0.0572 Uiso 1.0 2 calc R . . H17 H 0.8371 0.4428 0.5768 0.1643 Uiso 1.0 2 calc R . . H18 H 1.0028 0.3381 0.4632 0.1088 Uiso 1.0 2 calc R . . H19 H 1.1638 0.3994 0.3737 0.1277 Uiso 1.0 2 calc R . . H20 H 0.1247 0.8375 0.9987 0.0692 Uiso 1.0 2 calc R . . H21 H 0.1094 0.9633 1.0929 0.0596 Uiso 1.0 2 calc R . . H22 H -0.0112 1.1262 1.0920 0.0628 Uiso 1.0 2 calc R . . H23 H 0.5914 0.4301 0.4955 0.0392 Uiso 1.0 2 calc R . . H24 H 0.6380 0.3206 0.5317 0.0391 Uiso 1.0 2 calc R . . H25 H 0.2220 0.5248 0.6463 0.0372 Uiso 1.0 2 calc R . . H26 H 0.3395 0.5104 0.7271 0.0339 Uiso 1.0 2 calc R . . H27 H 0.5347 0.4440 0.6610 0.0418 Uiso 1.0 2 calc R . . H28 H 0.5713 0.2778 0.4373 0.0467 Uiso 1.0 2 calc R . . H29 H 0.4016 0.3775 0.4112 0.0470 Uiso 1.0 2 calc R . . H30 H 0.2412 0.3789 0.5617 0.0468 Uiso 1.0 2 calc R . . H31 H 0.4981 0.6265 1.1298 0.0737 Uiso 1.0 2 calc R . . H32 H 0.3642 0.6322 1.1649 0.0738 Uiso 1.0 2 calc R . . H33 H 0.4575 0.5866 1.0605 0.0738 Uiso 1.0 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pd1 0.0315(3) 0.0271(3) 0.0270(3) -0.0092(2) -0.0128(3) 0.0040(2) Pd2 0.0322(3) 0.0223(3) 0.0257(3) -0.0084(2) -0.0119(3) 0.0060(2) F1 0.297(11) 0.050(4) 0.046(4) -0.002(5) -0.076(5) 0.004(3) F2 0.053(3) 0.077(4) 0.079(4) -0.027(3) -0.019(3) 0.012(3) F3 0.101(5) 0.075(5) 0.154(6) -0.042(4) -0.071(5) -0.001(4) F4 0.082(4) 0.061(4) 0.057(3) -0.014(3) -0.038(3) -0.004(3) F5 0.061(3) 0.055(3) 0.063(4) -0.013(3) -0.025(3) 0.004(3) F6 0.192(8) 0.170(9) 0.072(5) -0.099(7) -0.016(5) 0.052(5) F7 0.228(10) 0.104(7) 0.123(7) 0.084(7) 0.021(7) 0.001(6) F8 0.135(7) 0.246(13) 0.198(10) -0.033(8) -0.060(7) -0.134(9) O1 0.070(4) 0.054(4) 0.051(4) -0.033(3) -0.033(3) 0.019(3) O2 0.066(5) 0.073(5) 0.124(7) -0.015(4) -0.058(5) 0.015(5) N1 0.032(3) 0.032(4) 0.033(4) -0.010(3) -0.012(3) -0.002(3) N2 0.040(4) 0.028(4) 0.027(3) -0.010(3) -0.014(3) 0.004(3) N3 0.031(3) 0.024(3) 0.026(3) -0.006(3) -0.008(3) 0.004(3) N4 0.048(4) 0.030(4) 0.037(4) -0.009(3) -0.024(3) 0.011(3) N9 0.072(5) 0.043(5) 0.055(5) -0.022(4) -0.041(4) 0.007(4) C1 0.041(4) 0.017(4) 0.036(4) -0.007(3) -0.018(3) 0.002(3) C2 0.039(4) 0.027(4) 0.019(4) -0.015(3) -0.009(3) 0.008(3) C3 0.043(4) 0.025(4) 0.037(4) -0.023(3) -0.019(3) 0.011(3) C4 0.041(4) 0.026(4) 0.031(4) -0.011(3) -0.013(3) 0.013(3) C5 0.071(6) 0.015(4) 0.031(4) -0.015(4) -0.012(4) 0.015(3) C6 0.061(5) 0.030(4) 0.027(4) -0.020(4) -0.022(4) 0.017(3) C7 0.048(5) 0.027(4) 0.042(5) -0.018(3) -0.025(4) 0.015(4) C8 0.037(4) 0.050(5) 0.048(5) -0.015(4) -0.021(4) 0.000(4) C9 0.049(5) 0.054(6) 0.062(6) -0.011(4) -0.033(5) -0.002(5) C10 0.039(5) 0.047(5) 0.063(6) -0.016(4) -0.019(4) -0.004(4) C11 0.049(5) 0.024(4) 0.048(5) -0.009(3) -0.016(4) -0.007(4) C12 0.032(4) 0.040(5) 0.039(5) -0.011(4) 0.010(4) -0.011(4) C13 0.058(5) 0.030(5) 0.036(5) -0.010(4) -0.012(4) 0.001(4) C14 0.039(4) 0.017(4) 0.039(4) -0.010(3) -0.008(4) 0.002(3) C15 0.064(5) 0.033(5) 0.033(5) -0.017(4) -0.020(4) 0.008(4) C16 0.052(5) 0.043(5) 0.040(5) -0.017(4) -0.022(4) 0.016(4) C17 0.037(4) 0.033(4) 0.040(5) -0.003(3) -0.019(4) 0.001(4) C18 0.035(4) 0.018(4) 0.038(4) -0.012(3) -0.011(3) 0.001(3) C19 0.022(4) 0.027(4) 0.043(5) -0.009(3) -0.003(3) -0.009(4) C20 0.051(5) 0.031(4) 0.031(4) -0.012(3) -0.019(4) 0.002(3) C21 0.049(5) 0.037(5) 0.043(5) -0.021(4) -0.016(4) 0.009(4) C22 0.063(6) 0.036(5) 0.039(5) -0.011(4) -0.018(4) 0.015(4) C23 0.058(5) 0.028(4) 0.027(4) -0.006(4) -0.016(4) 0.002(3) C24 0.057(5) 0.031(5) 0.053(5) -0.003(4) -0.025(4) 0.014(4) C25 0.060(6) 0.029(5) 0.063(6) 0.003(4) -0.037(5) 0.002(4) C26 0.054(5) 0.043(5) 0.042(5) 0.003(4) -0.031(4) 0.002(4) C27 0.040(5) 0.054(6) 0.066(6) -0.002(4) -0.025(5) 0.011(5) C28 0.039(5) 0.071(7) 0.071(7) -0.019(4) -0.022(5) 0.020(5) C29 0.040(5) 0.060(6) 0.043(5) -0.020(4) -0.016(4) 0.023(4) C30 0.043(4) 0.030(4) 0.028(4) -0.008(3) -0.016(3) 0.008(3) C31 0.052(5) 0.023(4) 0.025(4) -0.005(3) -0.017(4) 0.004(3) C56 0.158(16) 0.105(12) 0.148(15) -0.074(11) -0.099(13) 0.062(11) C57 0.121(10) 0.101(10) 0.050(6) -0.060(8) -0.018(6) -0.020(7) C58 0.097(10) 0.160(15) 0.062(8) 0.001(10) -0.040(7) 0.043(9) C59 0.057(6) 0.059(7) 0.057(6) -0.016(5) -0.021(5) 0.009(5) C60 0.057(6) 0.057(6) 0.035(5) -0.023(5) -0.005(4) -0.004(4) C61 0.049(5) 0.050(6) 0.057(6) -0.023(4) 0.001(5) -0.012(5) C62 0.078(6) 0.056(6) 0.050(5) -0.035(5) -0.041(5) 0.020(5) B1 0.102(9) 0.039(6) 0.041(6) -0.017(6) -0.043(6) 0.015(5) B2 0.036(5) 0.065(8) 0.068(8) -0.004(5) -0.005(5) 0.010(6) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pd1 Pd2 2.6005(11) yes . . Pd1 N1 2.139(6) yes . . Pd1 N2 2.161(6) yes . . Pd1 C1 2.053(7) yes . . Pd1 C2 2.273(7) yes . . Pd2 N3 2.149(6) yes . . Pd2 N4 2.131(6) yes . . Pd2 C2 2.466(7) yes . . Pd2 C3 2.052(7) yes . . Pd3 N5 2.127(12) yes . . Pd3 N6 2.132(15) yes . . Pd3 N7 1.928(12) yes . . Pd3 N8 2.389(15) yes . . Pd3 C5 2.040(8) yes . . Pd3 C6 2.133(7) yes . . Pd3 C7 2.280(7) yes . . Pd4 N5 2.405(12) yes . . Pd4 N6 1.948(15) yes . . Pd4 N7 2.147(12) yes . . Pd4 N8 2.135(14) yes . . Pd4 C5 2.225(8) yes . . Pd4 C6 2.084(7) yes . . Pd4 C7 2.058(7) yes . . F1 B1 1.367(12) yes . . F2 B1 1.380(15) yes . . F3 B1 1.349(16) yes . . F4 B1 1.393(11) yes . . F5 B2 1.363(14) yes . . F6 B2 1.345(15) yes . . F7 B2 1.259(14) yes . . F8 B2 1.391(19) yes . . O1 N9 1.224(11) yes . . O2 N9 1.223(11) yes . . N1 C8 1.330(12) yes . . N1 C19 1.372(9) yes . . N2 C17 1.332(12) yes . . N2 C18 1.342(9) yes . . N3 C20 1.342(10) yes . . N3 C31 1.364(9) yes . . N4 C29 1.343(11) yes . . N4 C30 1.360(9) yes . . N5 N7 0.51(3) yes . . N5 C32 0.88(3) yes . . N5 C43 1.37(2) yes . . N5 C44 1.37(3) yes . . N5 C55 1.77(3) yes . . N6 N8 0.55(2) yes . . N6 C41 1.45(3) yes . . N6 C42 1.354(18) yes . . N6 C53 1.86(3) yes . . N6 C54 1.10(2) yes . . N6 C55 1.909(19) yes . . N7 C32 1.37(3) yes . . N7 C42 1.95(3) yes . . N7 C43 1.134(19) yes . . N7 C44 1.87(3) yes . . N7 C55 1.39(3) yes . . N8 C41 0.94(3) yes . . N8 C42 1.781(18) yes . . N8 C53 1.32(3) yes . . N8 C54 1.375(18) yes . . N9 C62 1.462(11) yes . . C1 C2 1.449(13) yes . . C1 C7 1.467(12) yes . . C2 C3 1.439(9) yes . . C3 C4 1.513(9) yes . . C4 C5 1.491(14) yes . . C5 C6 1.388(13) yes . . C6 C7 1.398(9) yes . . C8 C9 1.413(12) yes . . C9 C10 1.346(12) yes . . C10 C11 1.404(14) yes . . C11 C12 1.430(11) yes . . C11 C19 1.415(10) yes . . C12 C13 1.341(14) yes . . C13 C14 1.450(11) yes . . C14 C15 1.409(13) yes . . C14 C18 1.414(10) yes . . C15 C16 1.356(12) yes . . C16 C17 1.382(11) yes . . C18 C19 1.436(12) yes . . C20 C21 1.379(11) yes . . C21 C22 1.345(11) yes . . C22 C23 1.420(13) yes . . C23 C24 1.426(11) yes . . C23 C31 1.418(10) yes . . C24 C25 1.341(13) yes . . C25 C26 1.448(12) yes . . C26 C27 1.410(13) yes . . C26 C30 1.410(11) yes . . C27 C28 1.353(14) yes . . C28 C29 1.389(11) yes . . C30 C31 1.430(11) yes . . C32 C33 1.57(3) yes . . C32 C43 1.84(3) yes . . C32 C44 0.57(3) yes . . C32 C45 1.40(3) yes . . C33 C34 1.36(4) yes . . C33 C44 1.42(3) yes . . C33 C45 0.65(3) yes . . C33 C46 1.94(3) yes . . C34 C35 1.39(3) yes . . C34 C45 0.90(3) yes . . C34 C46 0.67(4) yes . . C35 C36 1.44(3) yes . . C35 C43 1.45(2) yes . . C35 C45 1.80(3) yes . . C35 C46 0.80(3) yes . . C35 C47 0.69(3) yes . . C35 C48 1.98(3) yes . . C35 C55 1.82(3) yes . . C36 C46 1.91(3) yes . . C36 C47 1.17(3) yes . . C36 C48 0.74(4) yes . . C36 C49 1.42(4) yes . . C37 C39 1.45(3) yes . . C37 C48 1.41(4) yes . . C37 C49 0.73(4) yes . . C37 C50 1.17(3) yes . . C37 C51 1.93(3) yes . . C38 C39 1.36(4) yes . . C38 C40 0.92(4) yes . . C38 C51 0.65(4) yes . . C38 C52 1.34(3) yes . . C39 C40 1.75(3) yes . . C39 C42 1.84(3) yes . . C39 C49 1.98(3) yes . . C39 C50 0.70(3) yes . . C39 C51 0.75(4) yes . . C39 C54 1.50(3) yes . . C40 C41 1.39(3) yes . . C40 C51 1.30(3) yes . . C40 C52 0.66(3) yes . . C40 C53 1.60(4) yes . . C41 C52 1.54(3) yes . . C41 C53 0.51(3) yes . . C41 C54 1.88(2) yes . . C42 C43 1.44(3) yes . . C42 C47 1.98(2) yes . . C42 C50 1.42(3) yes . . C42 C54 0.61(3) yes . . C42 C55 0.83(3) yes . . C43 C47 1.29(2) yes . . C43 C55 0.62(3) yes . . C44 C45 1.51(3) yes . . C45 C46 1.37(3) yes . . C46 C47 1.48(3) yes . . C47 C48 1.47(3) yes . . C47 C49 1.92(3) yes . . C47 C55 1.427(19) yes . . C48 C49 0.68(4) yes . . C48 C50 1.94(3) yes . . C49 C50 1.48(2) yes . . C50 C51 1.44(3) yes . . C50 C54 1.31(3) yes . . C50 C55 1.98(3) yes . . C51 C52 1.87(3) yes . . C52 C53 1.54(4) yes . . C54 C55 1.42(3) yes . . C56 C57 1.318(18) yes . . C56 C58 1.51(3) yes . 2_766 C57 C58 1.40(3) yes . . C59 C60 1.359(15) yes . . C59 C61 1.357(16) yes . 2_577 C60 C61 1.396(11) yes . . C1 H25 0.980 no . . C2 H26 0.930 no . . C3 H27 0.980 no . . C4 H23 0.970 no . . C4 H24 0.970 no . . C5 H28 0.930 no . . C6 H29 0.930 no . . C7 H30 0.930 no . . C8 H1 0.930 no . . C9 H2 0.930 no . . C10 H3 0.930 no . . C12 H4 0.930 no . . C13 H5 0.930 no . . C15 H6 0.930 no . . C16 H7 0.930 no . . C17 H8 0.930 no . . C20 H9 0.930 no . . C21 H10 0.930 no . . C22 H11 0.930 no . . C24 H12 0.930 no . . C25 H13 0.930 no . . C27 H14 0.930 no . . C28 H15 0.930 no . . C29 H16 0.930 no . . C56 H17 0.930 no . . C57 H18 0.930 no . . C58 H19 0.930 no . . C59 H20 0.930 no . . C60 H21 0.930 no . . C61 H22 0.930 no . . C62 H31 0.960 no . . C62 H32 0.960 no . . C62 H33 0.960 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Pd2 Pd1 N1 155.75(16) yes . . . Pd2 Pd1 N2 94.91(14) yes . . . Pd2 Pd1 C1 85.85(18) yes . . . Pd2 Pd1 C2 60.34(16) yes . . . N1 Pd1 N2 77.7(3) yes . . . N1 Pd1 C1 106.1(3) yes . . . N1 Pd1 C2 140.0(3) yes . . . N2 Pd1 C1 168.2(3) yes . . . N2 Pd1 C2 132.8(3) yes . . . C1 Pd1 C2 38.7(4) yes . . . Pd1 Pd2 N3 93.89(14) yes . . . Pd1 Pd2 N4 169.82(16) yes . . . Pd1 Pd2 C2 53.24(15) yes . . . Pd1 Pd2 C3 88.84(18) yes . . . N3 Pd2 N4 78.2(3) yes . . . N3 Pd2 C2 147.0(3) yes . . . N3 Pd2 C3 173.7(3) yes . . . N4 Pd2 C2 134.8(3) yes . . . N4 Pd2 C3 99.7(3) yes . . . C2 Pd2 C3 35.7(3) yes . . . N5 Pd3 N6 79.4(6) yes . . . N5 Pd3 N7 13.3(7) yes . . . N5 Pd3 N8 91.6(5) yes . . . N5 Pd3 C5 108.6(5) yes . . . N5 Pd3 C6 141.9(4) yes . . . N5 Pd3 C7 174.7(6) yes . . . N6 Pd3 N7 66.3(6) yes . . . N6 Pd3 N8 12.2(5) yes . . . N6 Pd3 C5 170.3(5) yes . . . N6 Pd3 C6 131.6(5) yes . . . N6 Pd3 C7 104.6(4) yes . . . N7 Pd3 N8 78.4(5) yes . . . N7 Pd3 C5 121.5(5) yes . . . N7 Pd3 C6 151.1(4) yes . . . N7 Pd3 C7 170.8(5) yes . . . N8 Pd3 C5 158.6(4) yes . . . N8 Pd3 C6 119.8(4) yes . . . N8 Pd3 C7 92.6(4) yes . . . C5 Pd3 C6 38.8(4) yes . . . C5 Pd3 C7 67.7(3) yes . . . C6 Pd3 C7 36.8(3) yes . . . N5 Pd4 N6 76.6(5) yes . . . N5 Pd4 N7 11.1(6) yes . . . N5 Pd4 N8 90.9(5) yes . . . N5 Pd4 C5 93.9(4) yes . . . N5 Pd4 C6 127.4(4) yes . . . N5 Pd4 C7 161.0(5) yes . . . N6 Pd4 N7 65.7(6) yes . . . N6 Pd4 N8 14.4(5) yes . . . N6 Pd4 C5 170.1(4) yes . . . N6 Pd4 C6 149.5(6) yes . . . N6 Pd4 C7 121.2(4) yes . . . N7 Pd4 N8 79.9(5) yes . . . N7 Pd4 C5 104.7(5) yes . . . N7 Pd4 C6 136.7(4) yes . . . N7 Pd4 C7 171.7(6) yes . . . N8 Pd4 C5 173.3(5) yes . . . N8 Pd4 C6 136.2(5) yes . . . N8 Pd4 C7 107.2(4) yes . . . C5 Pd4 C6 37.4(4) yes . . . C5 Pd4 C7 68.5(3) yes . . . C6 Pd4 C7 39.5(3) yes . . . Pd1 N1 C8 129.5(5) yes . . . Pd1 N1 C19 113.5(5) yes . . . C8 N1 C19 117.0(6) yes . . . Pd1 N2 C17 128.4(5) yes . . . Pd1 N2 C18 113.2(5) yes . . . C17 N2 C18 118.1(6) yes . . . Pd2 N3 C20 130.5(5) yes . . . Pd2 N3 C31 112.6(5) yes . . . C20 N3 C31 116.8(6) yes . . . Pd2 N4 C29 128.6(5) yes . . . Pd2 N4 C30 113.6(5) yes . . . C29 N4 C30 117.7(6) yes . . . Pd3 N5 N7 60.5(18) yes . . . Pd3 N5 C32 140.7(16) yes . . . Pd3 N5 C43 111.7(11) yes . . . Pd3 N5 C44 125.4(11) yes . . . Pd3 N5 C55 94.7(8) yes . . . Pd4 N5 N7 54.2(18) yes . . . Pd4 N5 C32 146.9(15) yes . . . Pd4 N5 C43 105.5(10) yes . . . Pd4 N5 C44 131.7(11) yes . . . Pd4 N5 C55 88.4(8) yes . . . N7 N5 C32 159(3) yes . . . N7 N5 C43 52.0(19) yes . . . N7 N5 C44 173(3) yes . . . C32 N5 C43 107.5(15) yes . . . C32 N5 C55 124.7(15) yes . . . C43 N5 C44 122.6(13) yes . . . C44 N5 C55 139.9(12) yes . . . Pd3 N6 N8 112(2) yes . . . Pd3 N6 C41 127.8(10) yes . . . Pd3 N6 C42 112.6(12) yes . . . Pd3 N6 C53 116.8(10) yes . . . Pd3 N6 C54 137.8(13) yes . . . Pd3 N6 C55 90.6(8) yes . . . Pd4 N6 N8 103(2) yes . . . Pd4 N6 C41 118.7(10) yes . . . Pd4 N6 C42 121.6(12) yes . . . Pd4 N6 C53 107.7(10) yes . . . Pd4 N6 C54 146.5(13) yes . . . Pd4 N6 C55 99.6(8) yes . . . N8 N6 C42 135(3) yes . . . N8 N6 C54 109(3) yes . . . N8 N6 C55 156(3) yes . . . C41 N6 C42 119.5(15) yes . . . C41 N6 C54 93.8(16) yes . . . C41 N6 C55 141.4(13) yes . . . C42 N6 C53 130.5(16) yes . . . C53 N6 C54 104.7(16) yes . . . C53 N6 C55 152.3(14) yes . . . C54 N6 C55 47.6(12) yes . . . Pd3 N7 N5 106(2) yes . . . Pd3 N7 C32 119.7(11) yes . . . Pd3 N7 C42 98.3(7) yes . . . Pd3 N7 C43 144.8(13) yes . . . Pd3 N7 C44 110.6(9) yes . . . Pd3 N7 C55 119.7(11) yes . . . Pd4 N7 N5 115(2) yes . . . Pd4 N7 C32 128.2(11) yes . . . Pd4 N7 C42 90.0(7) yes . . . Pd4 N7 C43 136.7(13) yes . . . Pd4 N7 C44 119.1(9) yes . . . Pd4 N7 C55 111.3(10) yes . . . N5 N7 C42 154(3) yes . . . N5 N7 C43 107(3) yes . . . N5 N7 C55 133(3) yes . . . C32 N7 C42 141.3(11) yes . . . C32 N7 C43 94.4(14) yes . . . C32 N7 C55 120.3(13) yes . . . C42 N7 C43 47.0(11) yes . . . C42 N7 C44 150.3(10) yes . . . C43 N7 C44 103.5(13) yes . . . C44 N7 C55 129.4(12) yes . . . Pd3 N8 N6 56.0(19) yes . . . Pd3 N8 C41 148.8(13) yes . . . Pd3 N8 C42 88.1(9) yes . . . Pd3 N8 C53 130.9(13) yes . . . Pd3 N8 C54 104.3(11) yes . . . Pd4 N8 N6 63(2) yes . . . Pd4 N8 C41 142.0(13) yes . . . Pd4 N8 C42 95.0(9) yes . . . Pd4 N8 C53 124.0(13) yes . . . Pd4 N8 C54 111.2(11) yes . . . N6 N8 C41 154(3) yes . . . N6 N8 C53 170(3) yes . . . N6 N8 C54 49(2) yes . . . C41 N8 C42 122.8(15) yes . . . C41 N8 C54 106.8(16) yes . . . C42 N8 C53 140.9(16) yes . . . C53 N8 C54 124.8(17) yes . . . O1 N9 O2 122.6(7) yes . . . O1 N9 C62 119.4(8) yes . . . O2 N9 C62 118.0(8) yes . . . Pd1 C1 C2 78.9(4) yes . . . Pd1 C1 C7 119.9(5) yes . . . C2 C1 C7 125.6(6) yes . . . Pd1 C2 Pd2 66.42(18) yes . . . Pd1 C2 C1 62.4(4) yes . . . Pd1 C2 C3 122.5(5) yes . . . Pd2 C2 C1 106.5(5) yes . . . Pd2 C2 C3 56.3(4) yes . . . C1 C2 C3 129.4(7) yes . . . Pd2 C3 C2 88.1(4) yes . . . Pd2 C3 C4 111.7(5) yes . . . C2 C3 C4 122.6(8) yes . . . C3 C4 C5 121.7(7) yes . . . Pd3 C5 C4 110.7(5) yes . . . Pd3 C5 C6 74.2(5) yes . . . Pd4 C5 C4 113.9(5) yes . . . Pd4 C5 C6 65.8(5) yes . . . C4 C5 C6 130.2(6) yes . . . Pd3 C6 C5 67.0(4) yes . . . Pd3 C6 C7 77.3(4) yes . . . Pd4 C6 C5 76.8(5) yes . . . Pd4 C6 C7 69.3(4) yes . . . C5 C6 C7 120.2(8) yes . . . Pd3 C7 C1 109.4(5) yes . . . Pd3 C7 C6 65.9(4) yes . . . Pd4 C7 C1 111.0(5) yes . . . Pd4 C7 C6 71.3(4) yes . . . C1 C7 C6 129.4(9) yes . . . N1 C8 C9 122.6(8) yes . . . C8 C9 C10 119.8(10) yes . . . C9 C10 C11 120.7(8) yes . . . C10 C11 C12 123.8(8) yes . . . C10 C11 C19 116.0(7) yes . . . C12 C11 C19 120.2(9) yes . . . C11 C12 C13 121.0(8) yes . . . C12 C13 C14 120.8(7) yes . . . C13 C14 C15 122.5(7) yes . . . C13 C14 C18 119.3(8) yes . . . C15 C14 C18 118.2(7) yes . . . C14 C15 C16 118.0(7) yes . . . C15 C16 C17 120.6(9) yes . . . N2 C17 C16 122.9(7) yes . . . N2 C18 C14 122.0(8) yes . . . N2 C18 C19 118.3(6) yes . . . C14 C18 C19 119.6(6) yes . . . N1 C19 C11 123.9(8) yes . . . N1 C19 C18 117.1(6) yes . . . C11 C19 C18 119.0(7) yes . . . N3 C20 C21 123.1(7) yes . . . C20 C21 C22 121.5(8) yes . . . C21 C22 C23 118.3(8) yes . . . C22 C23 C24 123.7(7) yes . . . C22 C23 C31 117.4(7) yes . . . C24 C23 C31 118.9(8) yes . . . C23 C24 C25 121.8(8) yes . . . C24 C25 C26 121.4(8) yes . . . C25 C26 C27 123.4(8) yes . . . C25 C26 C30 117.6(8) yes . . . C27 C26 C30 119.0(8) yes . . . C26 C27 C28 118.4(8) yes . . . C27 C28 C29 120.1(9) yes . . . N4 C29 C28 123.3(8) yes . . . N4 C30 C26 121.4(7) yes . . . N4 C30 C31 117.5(6) yes . . . C26 C30 C31 121.0(7) yes . . . N3 C31 C23 122.9(7) yes . . . N3 C31 C30 118.0(6) yes . . . C23 C31 C30 119.1(7) yes . . . N5 C32 C33 154.3(19) yes . . . N5 C32 C43 45.4(13) yes . . . N5 C32 C44 141(3) yes . . . N5 C32 C45 130(2) yes . . . N7 C32 C33 146.8(15) yes . . . N7 C32 C44 148(3) yes . . . N7 C32 C45 122.3(16) yes . . . C33 C32 C43 109.0(12) yes . . . C33 C32 C44 65(3) yes . . . C43 C32 C44 172(3) yes . . . C43 C32 C45 84.5(12) yes . . . C44 C32 C45 89(3) yes . . . C32 C33 C34 97.6(17) yes . . . C32 C33 C45 63(3) yes . . . C32 C33 C46 86.6(13) yes . . . C34 C33 C44 118.7(19) yes . . . C44 C33 C45 85(3) yes . . . C44 C33 C46 107.7(16) yes . . . C33 C34 C35 125.8(18) yes . . . C33 C34 C46 146(3) yes . . . C35 C34 C45 102(2) yes . . . C45 C34 C46 122(4) yes . . . C34 C35 C36 129.9(16) yes . . . C34 C35 C43 113.9(17) yes . . . C34 C35 C47 176(3) yes . . . C34 C35 C48 147.4(14) yes . . . C34 C35 C55 131.3(15) yes . . . C36 C35 C43 116.2(18) yes . . . C36 C35 C45 159.0(15) yes . . . C36 C35 C46 113.2(19) yes . . . C36 C35 C47 53.0(19) yes . . . C36 C35 C55 98.8(15) yes . . . C43 C35 C45 84.8(12) yes . . . C43 C35 C46 131(3) yes . . . C43 C35 C47 63.4(18) yes . . . C43 C35 C48 98.7(14) yes . . . C45 C35 C46 45.9(17) yes . . . C45 C35 C47 148(2) yes . . . C45 C35 C48 175.8(11) yes . . . C45 C35 C55 102.1(11) yes . . . C46 C35 C47 165(4) yes . . . C46 C35 C48 130.5(19) yes . . . C46 C35 C55 148(2) yes . . . C47 C35 C55 45.9(17) yes . . . C48 C35 C55 81.2(12) yes . . . C35 C36 C48 126(3) yes . . . C35 C36 C49 123.3(16) yes . . . C46 C36 C47 50.6(13) yes . . . C46 C36 C48 148(3) yes . . . C46 C36 C49 145.8(14) yes . . . C47 C36 C48 98(3) yes . . . C47 C36 C49 95.3(16) yes . . . C39 C37 C48 125(2) yes . . . C39 C37 C49 127(3) yes . . . C48 C37 C50 97(2) yes . . . C48 C37 C51 144.8(19) yes . . . C49 C37 C50 99(3) yes . . . C49 C37 C51 146(3) yes . . . C50 C37 C51 48.2(13) yes . . . C39 C38 C40 99(3) yes . . . C39 C38 C52 124(3) yes . . . C40 C38 C51 111(5) yes . . . C51 C38 C52 137(4) yes . . . C37 C39 C38 130(3) yes . . . C37 C39 C40 161.2(19) yes . . . C37 C39 C42 96.9(16) yes . . . C37 C39 C50 53.1(19) yes . . . C37 C39 C51 119(3) yes . . . C37 C39 C54 113.9(19) yes . . . C38 C39 C42 132.6(16) yes . . . C38 C39 C49 147.3(18) yes . . . C38 C39 C50 176(3) yes . . . C38 C39 C54 115.5(16) yes . . . C40 C39 C42 101.7(12) yes . . . C40 C39 C49 173.6(13) yes . . . C40 C39 C50 145(3) yes . . . C40 C39 C54 84.8(11) yes . . . C42 C39 C49 80.1(12) yes . . . C42 C39 C51 144(3) yes . . . C49 C39 C51 135(3) yes . . . C49 C39 C54 97.3(15) yes . . . C50 C39 C51 170(3) yes . . . C50 C39 C54 61(2) yes . . . C51 C39 C54 127(3) yes . . . C38 C40 C39 50.1(18) yes . . . C38 C40 C41 148.5(19) yes . . . C38 C40 C52 115(4) yes . . . C38 C40 C53 163.4(19) yes . . . C39 C40 C41 100.5(14) yes . . . C39 C40 C52 161(4) yes . . . C39 C40 C53 118.5(15) yes . . . C41 C40 C51 123.2(18) yes . . . C41 C40 C52 91(3) yes . . . C51 C40 C52 142(4) yes . . . C51 C40 C53 141.1(18) yes . . . C52 C40 C53 73(3) yes . . . N6 C41 C40 118.8(14) yes . . . N6 C41 C52 143.6(15) yes . . . N6 C41 C53 136(4) yes . . . N8 C41 C40 127.8(17) yes . . . N8 C41 C52 151.9(18) yes . . . N8 C41 C53 127(4) yes . . . C40 C41 C53 105(4) yes . . . C40 C41 C54 83.3(12) yes . . . C52 C41 C53 80(4) yes . . . C52 C41 C54 107.8(13) yes . . . C53 C41 C54 171(4) yes . . . N6 C42 N7 82.8(11) yes . . . N6 C42 C39 99.2(14) yes . . . N6 C42 C43 117.8(15) yes . . . N6 C42 C47 158.7(17) yes . . . N6 C42 C50 119.1(17) yes . . . N6 C42 C54 53(2) yes . . . N6 C42 C55 120.2(19) yes . . . N7 C42 N8 95.0(9) yes . . . N7 C42 C39 174.5(12) yes . . . N7 C42 C47 76.0(9) yes . . . N7 C42 C50 157.9(12) yes . . . N7 C42 C54 134(3) yes . . . N8 C42 C39 86.7(11) yes . . . N8 C42 C43 130.2(13) yes . . . N8 C42 C47 171.0(13) yes . . . N8 C42 C50 106.7(14) yes . . . N8 C42 C55 132.4(17) yes . . . C39 C42 C43 143.0(12) yes . . . C39 C42 C47 102.2(10) yes . . . C39 C42 C54 47(2) yes . . . C39 C42 C55 140.1(17) yes . . . C43 C42 C50 123.1(13) yes . . . C43 C42 C54 168(3) yes . . . C47 C42 C50 82.3(10) yes . . . C47 C42 C54 148(3) yes . . . C50 C42 C55 120.5(17) yes . . . C54 C42 C55 166(3) yes . . . N5 C43 C35 120.9(16) yes . . . N5 C43 C42 118.3(12) yes . . . N5 C43 C47 149.0(16) yes . . . N5 C43 C55 121(2) yes . . . N7 C43 C32 47.7(11) yes . . . N7 C43 C35 141.3(18) yes . . . N7 C43 C42 97.8(13) yes . . . N7 C43 C47 168.5(15) yes . . . N7 C43 C55 100(2) yes . . . C32 C43 C35 93.8(13) yes . . . C32 C43 C42 145.4(11) yes . . . C32 C43 C47 121.9(14) yes . . . C32 C43 C55 148(2) yes . . . C35 C43 C42 120.8(15) yes . . . C35 C43 C55 118(3) yes . . . C42 C43 C47 92.6(14) yes . . . C47 C43 C55 89(2) yes . . . N5 C44 C33 118.1(17) yes . . . N5 C44 C45 92.7(14) yes . . . N7 C44 C33 116.6(16) yes . . . N7 C44 C45 91.1(13) yes . . . C32 C44 C33 94(3) yes . . . C32 C44 C45 69(3) yes . . . C32 C45 C33 92(3) yes . . . C32 C45 C34 146(3) yes . . . C32 C45 C35 97.0(13) yes . . . C32 C45 C46 121.8(17) yes . . . C33 C45 C34 122(3) yes . . . C33 C45 C35 170(3) yes . . . C33 C45 C44 70(3) yes . . . C33 C45 C46 146(3) yes . . . C34 C45 C35 49.1(17) yes . . . C34 C45 C44 168(2) yes . . . C35 C45 C44 119.0(14) yes . . . C44 C45 C46 143.9(17) yes . . . C33 C46 C35 119.8(19) yes . . . C33 C46 C36 163.7(11) yes . . . C33 C46 C47 126.4(12) yes . . . C34 C46 C35 142(3) yes . . . C34 C46 C36 170(3) yes . . . C34 C46 C47 149(3) yes . . . C35 C46 C45 109.1(19) yes . . . C36 C46 C45 153.2(14) yes . . . C45 C46 C47 115.6(14) yes . . . C35 C47 C36 99(3) yes . . . C35 C47 C42 135(3) yes . . . C35 C47 C43 88(3) yes . . . C35 C47 C48 129(3) yes . . . C35 C47 C49 146(2) yes . . . C35 C47 C55 114(3) yes . . . C36 C47 C42 125.5(17) yes . . . C36 C47 C43 171.1(16) yes . . . C36 C47 C46 91.7(16) yes . . . C36 C47 C49 47.4(14) yes . . . C36 C47 C55 147(2) yes . . . C42 C47 C43 46.5(11) yes . . . C42 C47 C46 142.5(14) yes . . . C42 C47 C48 95.9(13) yes . . . C42 C47 C49 78.4(10) yes . . . C43 C47 C46 96.0(15) yes . . . C43 C47 C48 142.5(17) yes . . . C43 C47 C49 125.0(14) yes . . . C46 C47 C48 121.5(14) yes . . . C46 C47 C49 139.0(12) yes . . . C46 C47 C55 121.5(16) yes . . . C48 C47 C55 117.0(16) yes . . . C49 C47 C55 99.5(13) yes . . . C35 C48 C37 134.7(13) yes . . . C35 C48 C49 138(2) yes . . . C35 C48 C50 98.1(10) yes . . . C36 C48 C37 171(3) yes . . . C36 C48 C47 51.8(19) yes . . . C36 C48 C49 171(4) yes . . . C36 C48 C50 134(3) yes . . . C37 C48 C47 119.1(15) yes . . . C47 C48 C49 122(3) yes . . . C47 C48 C50 82.5(11) yes . . . C36 C49 C37 169(3) yes . . . C36 C49 C39 136.3(15) yes . . . C36 C49 C50 120.1(17) yes . . . C37 C49 C47 133(3) yes . . . C37 C49 C48 170(4) yes . . . C37 C49 C50 52(2) yes . . . C39 C49 C47 99.2(11) yes . . . C39 C49 C48 140(3) yes . . . C47 C49 C50 83.0(12) yes . . . C48 C49 C50 124(3) yes . . . C37 C50 C39 98(3) yes . . . C37 C50 C42 144.9(18) yes . . . C37 C50 C48 46.2(14) yes . . . C37 C50 C51 94.4(18) yes . . . C37 C50 C54 167.3(15) yes . . . C37 C50 C55 123.8(15) yes . . . C39 C50 C42 116(3) yes . . . C39 C50 C48 145(3) yes . . . C39 C50 C49 128(3) yes . . . C39 C50 C54 91(2) yes . . . C39 C50 C55 137(2) yes . . . C42 C50 C48 99.3(13) yes . . . C42 C50 C49 116.3(16) yes . . . C42 C50 C51 120.3(14) yes . . . C48 C50 C51 140.5(15) yes . . . C48 C50 C54 124.2(15) yes . . . C48 C50 C55 78.3(10) yes . . . C49 C50 C51 123.4(17) yes . . . C49 C50 C54 141.2(18) yes . . . C49 C50 C55 95.3(13) yes . . . C51 C50 C54 95.3(14) yes . . . C51 C50 C55 141.2(13) yes . . . C54 C50 C55 45.9(10) yes . . . C37 C51 C38 162(4) yes . . . C37 C51 C40 156(3) yes . . . C37 C51 C52 166.9(16) yes . . . C38 C51 C39 154(4) yes . . . C38 C51 C50 158(4) yes . . . C39 C51 C40 115(3) yes . . . C39 C51 C52 126(3) yes . . . C40 C51 C50 119(2) yes . . . C50 C51 C52 130.1(17) yes . . . C38 C52 C41 100.9(18) yes . . . C38 C52 C53 120(2) yes . . . C40 C52 C41 64(3) yes . . . C40 C52 C53 83(3) yes . . . C41 C52 C51 87.3(14) yes . . . C51 C52 C53 106.6(16) yes . . . N6 C53 C40 89.7(13) yes . . . N6 C53 C52 113.4(16) yes . . . N8 C53 C40 91.7(15) yes . . . N8 C53 C52 115.2(18) yes . . . C40 C53 C41 57(4) yes . . . C41 C53 C52 81(4) yes . . . N6 C54 C39 141.5(16) yes . . . N6 C54 C41 50.5(12) yes . . . N6 C54 C42 101(3) yes . . . N6 C54 C50 167.0(14) yes . . . N6 C54 C55 97.6(16) yes . . . N8 C54 C39 120.0(15) yes . . . N8 C54 C42 123(3) yes . . . N8 C54 C50 147.6(16) yes . . . N8 C54 C55 119.5(15) yes . . . C39 C54 C41 91.3(13) yes . . . C39 C54 C42 116(3) yes . . . C39 C54 C55 120.4(14) yes . . . C41 C54 C42 151(3) yes . . . C41 C54 C50 118.9(14) yes . . . C41 C54 C55 148.1(15) yes . . . C42 C54 C50 88(3) yes . . . C50 C54 C55 92.5(13) yes . . . N5 C55 N6 95.2(9) yes . . . N5 C55 C35 86.3(12) yes . . . N5 C55 C42 132.9(16) yes . . . N5 C55 C47 106.4(14) yes . . . N5 C55 C50 171.2(10) yes . . . N5 C55 C54 129.9(11) yes . . . N6 C55 N7 83.4(9) yes . . . N6 C55 C35 173.4(11) yes . . . N6 C55 C43 136(2) yes . . . N6 C55 C47 157.7(14) yes . . . N6 C55 C50 76.1(9) yes . . . N7 C55 C35 98.3(14) yes . . . N7 C55 C42 121.2(16) yes . . . N7 C55 C43 53.6(18) yes . . . N7 C55 C47 118.4(16) yes . . . N7 C55 C50 159.4(12) yes . . . N7 C55 C54 117.9(12) yes . . . C35 C55 C42 139.9(17) yes . . . C35 C55 C50 102.3(10) yes . . . C35 C55 C54 143.7(14) yes . . . C42 C55 C43 169(4) yes . . . C42 C55 C47 120.1(19) yes . . . C43 C55 C47 65.0(18) yes . . . C43 C55 C50 147(2) yes . . . C43 C55 C54 170(3) yes . . . C47 C55 C50 82.2(11) yes . . . C47 C55 C54 123.7(15) yes . . . C57 C56 C58 122.2(17) yes . . 2_766 C56 C57 C58 117.2(16) yes . . . C56 C58 C57 120.4(11) yes 2_766 . . C60 C59 C61 119.0(9) yes . . 2_577 C59 C60 C61 121.3(10) yes . . . C59 C61 C60 119.7(10) yes 2_577 . . F1 B1 F2 108.2(9) yes . . . F1 B1 F3 110.4(12) yes . . . F1 B1 F4 109.7(8) yes . . . F2 B1 F3 109.4(8) yes . . . F2 B1 F4 108.9(11) yes . . . F3 B1 F4 110.3(8) yes . . . F5 B2 F6 108.5(11) yes . . . F5 B2 F7 112.5(12) yes . . . F5 B2 F8 105.7(8) yes . . . F6 B2 F7 114.7(9) yes . . . F6 B2 F8 103.1(11) yes . . . F7 B2 F8 111.5(14) yes . . . Pd1 C1 H25 109.847 no . . . C2 C1 H25 109.569 no . . . C7 C1 H25 109.570 no . . . Pd1 C2 H26 84.631 no . . . Pd2 C2 H26 107.652 no . . . C1 C2 H26 115.786 no . . . C3 C2 H26 114.825 no . . . Pd2 C3 H27 110.871 no . . . C2 C3 H27 110.811 no . . . C4 C3 H27 110.585 no . . . C3 C4 H23 107.729 no . . . C3 C4 H24 106.376 no . . . C5 C4 H23 105.078 no . . . C5 C4 H24 106.117 no . . . H23 C4 H24 109.462 no . . . Pd3 C5 H28 84.101 no . . . Pd4 C5 H28 90.030 no . . . C4 C5 H28 114.600 no . . . C6 C5 H28 115.195 no . . . Pd3 C6 H29 128.453 no . . . Pd4 C6 H29 126.428 no . . . C5 C6 H29 120.115 no . . . C7 C6 H29 119.702 no . . . Pd3 C7 H30 94.390 no . . . Pd4 C7 H30 86.736 no . . . C1 C7 H30 114.848 no . . . C6 C7 H30 115.749 no . . . N1 C8 H1 118.309 no . . . C9 C8 H1 119.045 no . . . C8 C9 H2 119.676 no . . . C10 C9 H2 120.548 no . . . C9 C10 H3 119.549 no . . . C11 C10 H3 119.702 no . . . C11 C12 H4 119.055 no . . . C13 C12 H4 119.912 no . . . C12 C13 H5 119.194 no . . . C14 C13 H5 119.967 no . . . C14 C15 H6 121.164 no . . . C16 C15 H6 120.784 no . . . C15 C16 H7 120.514 no . . . C17 C16 H7 118.873 no . . . N2 C17 H8 117.551 no . . . C16 C17 H8 119.587 no . . . N3 C20 H9 118.114 no . . . C21 C20 H9 118.794 no . . . C20 C21 H10 119.306 no . . . C22 C21 H10 119.211 no . . . C21 C22 H11 121.529 no . . . C23 C22 H11 120.161 no . . . C23 C24 H12 119.416 no . . . C25 C24 H12 118.736 no . . . C24 C25 H13 120.472 no . . . C26 C25 H13 118.094 no . . . C26 C27 H14 120.220 no . . . C28 C27 H14 121.344 no . . . C27 C28 H15 119.359 no . . . C29 C28 H15 120.541 no . . . N4 C29 H16 118.031 no . . . C28 C29 H16 118.680 no . . . C57 C56 H17 118.649 no . . . C58 C56 H17 119.127 no 2_766 . . C56 C57 H18 121.801 no . . . C58 C57 H18 120.967 no . . . C56 C58 H19 118.917 no 2_766 . . C57 C58 H19 120.647 no . . . C60 C59 H20 120.954 no . . . C61 C59 H20 120.069 no 2_577 . . C59 C60 H21 119.450 no . . . C61 C60 H21 119.234 no . . . C59 C61 H22 120.824 no 2_577 . . C60 C61 H22 119.484 no . . . N9 C62 H31 109.571 no . . . N9 C62 H32 109.993 no . . . N9 C62 H33 108.941 no . . . H31 C62 H32 109.445 no . . . H31 C62 H33 109.445 no . . . H32 C62 H33 109.431 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Pd2 Pd1 N1 C8 -104.6(5) no . . . . Pd2 Pd1 N1 C19 72.7(6) no . . . . N1 Pd1 Pd2 N3 -25.0(4) no . . . . N1 Pd1 Pd2 C2 151.8(4) no . . . . N1 Pd1 Pd2 C3 149.3(4) no . . . . Pd2 Pd1 N2 C17 29.2(5) no . . . . Pd2 Pd1 N2 C18 -156.7(4) no . . . . N2 Pd1 Pd2 N3 45.87(18) no . . . . N2 Pd1 Pd2 C2 -137.34(18) no . . . . N2 Pd1 Pd2 C3 -139.82(18) no . . . . Pd2 Pd1 C1 C2 -45.36(19) no . . . . Pd2 Pd1 C1 C7 79.5(4) no . . . . C1 Pd1 Pd2 N3 -146.0(3) no . . . . C1 Pd1 Pd2 C2 30.8(3) no . . . . C1 Pd1 Pd2 C3 28.3(3) no . . . . Pd2 Pd1 C2 Pd2 0.000(17) no . . . . Pd2 Pd1 C2 C1 125.2(3) no . . . . Pd2 Pd1 C2 C3 4.2(4) no . . . . C2 Pd1 Pd2 N3 -176.8(3) no . . . . C2 Pd1 Pd2 C2 0.0(3) no . . . . C2 Pd1 Pd2 C3 -2.5(3) no . . . . N1 Pd1 N2 C17 -174.2(5) no . . . . N1 Pd1 N2 C18 -0.1(4) no . . . . N2 Pd1 N1 C8 -179.0(6) no . . . . N2 Pd1 N1 C19 -1.7(4) no . . . . N1 Pd1 C1 C2 156.1(3) no . . . . N1 Pd1 C1 C7 -79.0(5) no . . . . C1 Pd1 N1 C8 12.5(6) no . . . . C1 Pd1 N1 C19 -170.2(4) no . . . . N1 Pd1 C2 Pd2 -162.4(3) no . . . . N1 Pd1 C2 C1 -37.2(5) no . . . . N1 Pd1 C2 C3 -158.2(4) no . . . . C2 Pd1 N1 C8 35.7(7) no . . . . C2 Pd1 N1 C19 -147.0(4) no . . . . N2 Pd1 C2 Pd2 66.9(3) no . . . . N2 Pd1 C2 C1 -167.86(19) no . . . . N2 Pd1 C2 C3 71.1(6) no . . . . C2 Pd1 N2 C17 -24.1(6) no . . . . C2 Pd1 N2 C18 150.0(4) no . . . . C1 Pd1 C2 Pd2 -125.2(4) no . . . . C1 Pd1 C2 C1 0.0(3) no . . . . C1 Pd1 C2 C3 -121.0(7) no . . . . C2 Pd1 C1 C2 0.0(3) no . . . . C2 Pd1 C1 C7 124.8(6) no . . . . Pd1 Pd2 N3 C20 11.2(5) no . . . . Pd1 Pd2 N3 C31 -172.8(4) no . . . . Pd1 Pd2 C2 Pd1 0.000(19) no . . . . Pd1 Pd2 C2 C1 -49.0(2) no . . . . Pd1 Pd2 C2 C3 -175.7(4) no . . . . Pd1 Pd2 C3 C2 3.4(4) no . . . . Pd1 Pd2 C3 C4 -121.2(5) no . . . . N3 Pd2 N4 C29 178.2(6) no . . . . N3 Pd2 N4 C30 -1.4(4) no . . . . N4 Pd2 N3 C20 -175.3(6) no . . . . N4 Pd2 N3 C31 0.7(4) no . . . . N3 Pd2 C2 Pd1 5.9(5) no . . . . N3 Pd2 C2 C1 -43.1(6) no . . . . N3 Pd2 C2 C3 -169.9(4) no . . . . C2 Pd2 N3 C20 6.4(8) no . . . . C2 Pd2 N3 C31 -177.6(4) no . . . . N4 Pd2 C2 Pd1 -171.7(3) no . . . . N4 Pd2 C2 C1 139.3(4) no . . . . N4 Pd2 C2 C3 12.6(5) no . . . . C2 Pd2 N4 C29 -3.1(8) no . . . . C2 Pd2 N4 C30 177.3(4) no . . . . N4 Pd2 C3 C2 -171.0(4) no . . . . N4 Pd2 C3 C4 64.4(5) no . . . . C3 Pd2 N4 C29 4.3(6) no . . . . C3 Pd2 N4 C30 -175.3(5) no . . . . C2 Pd2 C3 C2 0.0(4) no . . . . C2 Pd2 C3 C4 -124.6(8) no . . . . C3 Pd2 C2 Pd1 175.7(6) no . . . . C3 Pd2 C2 C1 126.7(6) no . . . . C3 Pd2 C2 C3 0.0(4) no . . . . N5 Pd3 N6 N8 -171.7(19) no . . . . N5 Pd3 N6 C41 -177.3(12) no . . . . N5 Pd3 N6 C42 -1.0(9) no . . . . N5 Pd3 N6 C53 -177.4(9) no . . . . N5 Pd3 N6 C54 -9.0(17) no . . . . N5 Pd3 N6 C55 -1.7(6) no . . . . N6 Pd3 N5 N7 7.9(16) no . . . . N6 Pd3 N5 C32 -177(2) no . . . . N6 Pd3 N5 C43 -1.0(9) no . . . . N6 Pd3 N5 C44 -175.7(12) no . . . . N6 Pd3 N5 C55 1.9(6) no . . . . N5 Pd3 N8 N6 8.2(15) no . . . . N5 Pd3 N8 C41 175(3) no . . . . N5 Pd3 N8 C42 1.7(6) no . . . . N5 Pd3 N8 C53 178.5(12) no . . . . N5 Pd3 N8 C54 -1.3(8) no . . . . N8 Pd3 N5 N7 6.1(16) no . . . . N8 Pd3 N5 C32 -178(2) no . . . . N8 Pd3 N5 C43 -2.7(9) no . . . . N8 Pd3 N5 C44 -177.4(11) no . . . . N8 Pd3 N5 C55 0.1(6) no . . . . N5 Pd3 C5 C4 -77.5(6) no . . . . N5 Pd3 C5 C6 154.9(5) no . . . . C5 Pd3 N5 N7 -166.6(15) no . . . . C5 Pd3 N5 C32 9(2) no . . . . C5 Pd3 N5 C43 -175.4(8) no . . . . C5 Pd3 N5 C44 9.9(12) no . . . . C5 Pd3 N5 C55 -172.6(5) no . . . . N5 Pd3 C6 C5 -40.7(10) no . . . . N5 Pd3 C6 C7 -171.6(8) no . . . . C6 Pd3 N5 N7 -141.0(12) no . . . . C6 Pd3 N5 C32 35(3) no . . . . C6 Pd3 N5 C43 -149.9(6) no . . . . C6 Pd3 N5 C44 35.4(17) no . . . . C6 Pd3 N5 C55 -147.0(6) no . . . . N6 Pd3 N7 N5 -172(2) no . . . . N6 Pd3 N7 C32 -173.6(13) no . . . . N6 Pd3 N7 C42 -0.6(6) no . . . . N6 Pd3 N7 C43 -9(2) no . . . . N6 Pd3 N7 C44 -173.8(10) no . . . . N6 Pd3 N7 C55 -0.4(9) no . . . . N7 Pd3 N6 N8 -170(2) no . . . . N7 Pd3 N6 C41 -175.3(14) no . . . . N7 Pd3 N6 C42 1.0(9) no . . . . N7 Pd3 N6 C53 -175.5(11) no . . . . N7 Pd3 N6 C54 -7.0(16) no . . . . N7 Pd3 N6 C55 0.2(6) no . . . . N6 Pd3 C6 C5 -177.9(5) no . . . . N6 Pd3 C6 C7 51.1(7) no . . . . C6 Pd3 N6 N8 -17(3) no . . . . C6 Pd3 N6 C41 -22.5(14) no . . . . C6 Pd3 N6 C42 153.8(7) no . . . . C6 Pd3 N6 C53 -22.7(11) no . . . . C6 Pd3 N6 C54 145.8(15) no . . . . C6 Pd3 N6 C55 153.0(4) no . . . . N6 Pd3 C7 C1 91.5(6) no . . . . N6 Pd3 C7 C6 -143.0(5) no . . . . C7 Pd3 N6 N8 12(2) no . . . . C7 Pd3 N6 C41 6.2(12) no . . . . C7 Pd3 N6 C42 -177.5(8) no . . . . C7 Pd3 N6 C53 6.1(9) no . . . . C7 Pd3 N6 C54 174.5(16) no . . . . C7 Pd3 N6 C55 -178.2(5) no . . . . N7 Pd3 N8 N6 9.6(15) no . . . . N7 Pd3 N8 C41 176(3) no . . . . N7 Pd3 N8 C42 3.1(6) no . . . . N7 Pd3 N8 C53 180.0(13) no . . . . N7 Pd3 N8 C54 0.1(8) no . . . . N8 Pd3 N7 N5 -173.7(19) no . . . . N8 Pd3 N7 C32 -175.8(11) no . . . . N8 Pd3 N7 C42 -2.9(6) no . . . . N8 Pd3 N7 C43 -11(2) no . . . . N8 Pd3 N7 C44 -176.0(8) no . . . . N8 Pd3 N7 C55 -2.6(10) no . . . . N7 Pd3 C5 C4 -81.1(7) no . . . . N7 Pd3 C5 C6 151.3(6) no . . . . C5 Pd3 N7 N5 15(2) no . . . . C5 Pd3 N7 C32 12.9(13) no . . . . C5 Pd3 N7 C42 -174.2(4) no . . . . C5 Pd3 N7 C43 177.5(19) no . . . . C5 Pd3 N7 C44 12.7(10) no . . . . C5 Pd3 N7 C55 -173.9(8) no . . . . N7 Pd3 C6 C5 -58.1(14) no . . . . N7 Pd3 C6 C7 171.0(12) no . . . . C6 Pd3 N7 N5 54(3) no . . . . C6 Pd3 N7 C32 51.5(19) no . . . . C6 Pd3 N7 C42 -135.6(9) no . . . . C6 Pd3 N7 C43 -144.0(14) no . . . . C6 Pd3 N7 C44 51.3(17) no . . . . C6 Pd3 N7 C55 -135.3(8) no . . . . N8 Pd3 C5 C4 122.8(11) no . . . . N8 Pd3 C5 C6 -4.8(12) no . . . . C5 Pd3 N8 N6 168.9(10) no . . . . C5 Pd3 N8 C41 -24(3) no . . . . C5 Pd3 N8 C42 162.4(8) no . . . . C5 Pd3 N8 C53 -20.7(19) no . . . . C5 Pd3 N8 C54 159.4(7) no . . . . N8 Pd3 C6 C5 178.0(4) no . . . . N8 Pd3 C6 C7 47.1(6) no . . . . C6 Pd3 N8 N6 165.5(13) no . . . . C6 Pd3 N8 C41 -28(3) no . . . . C6 Pd3 N8 C42 159.0(4) no . . . . C6 Pd3 N8 C53 -24.2(13) no . . . . C6 Pd3 N8 C54 156.0(6) no . . . . N8 Pd3 C7 C1 94.0(5) no . . . . N8 Pd3 C7 C6 -140.5(5) no . . . . C7 Pd3 N8 N6 -168.5(15) no . . . . C7 Pd3 N8 C41 -2(3) no . . . . C7 Pd3 N8 C42 -175.0(5) no . . . . C7 Pd3 N8 C53 1.8(11) no . . . . C7 Pd3 N8 C54 -178.0(7) no . . . . C5 Pd3 C6 C5 0.0(4) no . . . . C5 Pd3 C6 C7 -130.9(7) no . . . . C6 Pd3 C5 C4 127.6(6) no . . . . C6 Pd3 C5 C6 0.0(4) no . . . . C5 Pd3 C7 C1 -94.7(5) no . . . . C5 Pd3 C7 C6 30.8(4) no . . . . C7 Pd3 C5 C4 98.4(4) no . . . . C7 Pd3 C5 C6 -29.2(3) no . . . . C6 Pd3 C7 C1 -125.4(8) no . . . . C6 Pd3 C7 C6 0.0(5) no . . . . C7 Pd3 C6 C5 130.9(7) no . . . . C7 Pd3 C6 C7 0.0(4) no . . . . N5 Pd4 N6 N8 -172.5(18) no . . . . N5 Pd4 N6 C41 -177.6(11) no . . . . N5 Pd4 N6 C42 -2.4(10) no . . . . N5 Pd4 N6 C53 -177.9(9) no . . . . N5 Pd4 N6 C54 -13(3) no . . . . N5 Pd4 N6 C55 -2.6(6) no . . . . N6 Pd4 N5 N7 8.8(17) no . . . . N6 Pd4 N5 C32 -176(3) no . . . . N6 Pd4 N5 C43 0.3(8) no . . . . N6 Pd4 N5 C44 -175.1(13) no . . . . N6 Pd4 N5 C55 2.8(6) no . . . . N5 Pd4 N8 N6 7.3(14) no . . . . N5 Pd4 N8 C41 176.0(19) no . . . . N5 Pd4 N8 C42 0.9(6) no . . . . N5 Pd4 N8 C53 178.5(11) no . . . . N5 Pd4 N8 C54 -2.4(9) no . . . . N8 Pd4 N5 N7 6.9(17) no . . . . N8 Pd4 N5 C32 -178(3) no . . . . N8 Pd4 N5 C43 -1.6(9) no . . . . N8 Pd4 N5 C44 -177.0(12) no . . . . N8 Pd4 N5 C55 0.9(6) no . . . . N5 Pd4 C5 C4 -79.1(5) no . . . . N5 Pd4 C5 C6 155.8(5) no . . . . C5 Pd4 N5 N7 -168.4(17) no . . . . C5 Pd4 N5 C32 6(3) no . . . . C5 Pd4 N5 C43 -176.9(8) no . . . . C5 Pd4 N5 C44 7.7(12) no . . . . C5 Pd4 N5 C55 -174.4(5) no . . . . N5 Pd4 C6 C5 -31.0(7) no . . . . N5 Pd4 C6 C7 -160.8(6) no . . . . C6 Pd4 N5 N7 -150.1(15) no . . . . C6 Pd4 N5 C32 25(3) no . . . . C6 Pd4 N5 C43 -158.6(6) no . . . . C6 Pd4 N5 C44 26.0(15) no . . . . C6 Pd4 N5 C55 -156.1(4) no . . . . N6 Pd4 N7 N5 -171(3) no . . . . N6 Pd4 N7 C32 -173.0(14) no . . . . N6 Pd4 N7 C42 0.4(6) no . . . . N6 Pd4 N7 C43 -5.2(15) no . . . . N6 Pd4 N7 C44 -173.1(11) no . . . . N6 Pd4 N7 C55 1.2(9) no . . . . N7 Pd4 N6 N8 -170.6(19) no . . . . N7 Pd4 N6 C41 -175.8(12) no . . . . N7 Pd4 N6 C42 -0.6(10) no . . . . N7 Pd4 N6 C53 -176.1(10) no . . . . N7 Pd4 N6 C54 -12(2) no . . . . N7 Pd4 N6 C55 -0.8(6) no . . . . N6 Pd4 C6 C5 -167.3(7) no . . . . N6 Pd4 C6 C7 62.8(9) no . . . . C6 Pd4 N6 N8 -27(3) no . . . . C6 Pd4 N6 C41 -32.0(15) no . . . . C6 Pd4 N6 C42 143.2(8) no . . . . C6 Pd4 N6 C53 -32.3(13) no . . . . C6 Pd4 N6 C54 132.3(19) no . . . . C6 Pd4 N6 C55 143.0(6) no . . . . N6 Pd4 C7 C1 85.8(8) no . . . . N6 Pd4 C7 C6 -148.2(6) no . . . . C7 Pd4 N6 N8 15(2) no . . . . C7 Pd4 N6 C41 9.4(13) no . . . . C7 Pd4 N6 C42 -175.4(9) no . . . . C7 Pd4 N6 C53 9.1(10) no . . . . C7 Pd4 N6 C54 174(2) no . . . . C7 Pd4 N6 C55 -175.6(4) no . . . . N7 Pd4 N8 N6 8.7(14) no . . . . N7 Pd4 N8 C41 177(2) no . . . . N7 Pd4 N8 C42 2.2(6) no . . . . N7 Pd4 N8 C53 179.8(12) no . . . . N7 Pd4 N8 C54 -1.1(8) no . . . . N8 Pd4 N7 N5 -173(2) no . . . . N8 Pd4 N7 C32 -175.3(12) no . . . . N8 Pd4 N7 C42 -2.0(6) no . . . . N8 Pd4 N7 C43 -7.5(16) no . . . . N8 Pd4 N7 C44 -175.4(9) no . . . . N8 Pd4 N7 C55 -1.2(9) no . . . . N7 Pd4 C5 C4 -81.4(6) no . . . . N7 Pd4 C5 C6 153.5(5) no . . . . C5 Pd4 N7 N5 12(2) no . . . . C5 Pd4 N7 C32 9.6(12) no . . . . C5 Pd4 N7 C42 -177.0(5) no . . . . C5 Pd4 N7 C43 177.4(16) no . . . . C5 Pd4 N7 C44 9.5(9) no . . . . C5 Pd4 N7 C55 -176.2(8) no . . . . N7 Pd4 C6 C5 -39.0(9) no . . . . N7 Pd4 C6 C7 -168.8(7) no . . . . C6 Pd4 N7 N5 35(3) no . . . . C6 Pd4 N7 C32 32.9(16) no . . . . C6 Pd4 N7 C42 -153.8(5) no . . . . C6 Pd4 N7 C43 -159.3(12) no . . . . C6 Pd4 N7 C44 32.8(13) no . . . . C6 Pd4 N7 C55 -152.9(6) no . . . . N8 Pd4 C6 C5 -176.7(5) no . . . . N8 Pd4 C6 C7 53.5(7) no . . . . C6 Pd4 N8 N6 160.7(11) no . . . . C6 Pd4 N8 C41 -31(3) no . . . . C6 Pd4 N8 C42 154.2(4) no . . . . C6 Pd4 N8 C53 -28.1(13) no . . . . C6 Pd4 N8 C54 151.0(6) no . . . . N8 Pd4 C7 C1 89.6(6) no . . . . N8 Pd4 C7 C6 -144.4(5) no . . . . C7 Pd4 N8 N6 -167.0(13) no . . . . C7 Pd4 N8 C41 2(2) no . . . . C7 Pd4 N8 C42 -173.4(5) no . . . . C7 Pd4 N8 C53 4.2(12) no . . . . C7 Pd4 N8 C54 -176.7(7) no . . . . C5 Pd4 C6 C5 0.0(4) no . . . . C5 Pd4 C6 C7 -129.9(7) no . . . . C6 Pd4 C5 C4 125.1(6) no . . . . C6 Pd4 C5 C6 -0.0(4) no . . . . C5 Pd4 C7 C1 -95.9(6) no . . . . C5 Pd4 C7 C6 30.1(4) no . . . . C7 Pd4 C5 C4 93.5(5) no . . . . C7 Pd4 C5 C6 -31.6(4) no . . . . C6 Pd4 C7 C1 -126.0(8) no . . . . C6 Pd4 C7 C6 0.0(5) no . . . . C7 Pd4 C6 C5 129.9(8) no . . . . C7 Pd4 C6 C7 0.0(5) no . . . . Pd1 N1 C8 C9 177.6(4) no . . . . Pd1 N1 C19 C11 -178.8(5) no . . . . Pd1 N1 C19 C18 3.3(7) no . . . . C8 N1 C19 C11 -1.1(10) no . . . . C8 N1 C19 C18 -179.1(6) no . . . . C19 N1 C8 C9 0.3(11) no . . . . Pd1 N2 C17 C16 175.4(4) no . . . . Pd1 N2 C18 C14 -179.0(4) no . . . . Pd1 N2 C18 C19 1.8(7) no . . . . C17 N2 C18 C14 -4.2(10) no . . . . C17 N2 C18 C19 176.6(6) no . . . . C18 N2 C17 C16 1.5(10) no . . . . Pd2 N3 C20 C21 177.2(5) no . . . . Pd2 N3 C31 C23 -179.6(5) no . . . . Pd2 N3 C31 C30 0.1(8) no . . . . C20 N3 C31 C23 -3.0(11) no . . . . C20 N3 C31 C30 176.7(6) no . . . . C31 N3 C20 C21 1.4(11) no . . . . Pd2 N4 C29 C28 -178.5(5) no . . . . Pd2 N4 C30 C26 179.5(5) no . . . . Pd2 N4 C30 C31 1.9(9) no . . . . C29 N4 C30 C26 -0.2(12) no . . . . C29 N4 C30 C31 -177.8(7) no . . . . C30 N4 C29 C28 1.1(12) no . . . . Pd3 N5 N7 Pd3 0.00(5) no . . . . Pd3 N5 N7 Pd4 0.1(4) no . . . . Pd3 N5 N7 C42 -159(7) no . . . . Pd3 N5 N7 C43 -170(3) no . . . . Pd3 N5 N7 C55 -169(4) no . . . . Pd3 N5 C32 C33 170(3) no . . . . Pd3 N5 C32 C43 176(4) no . . . . Pd3 N5 C32 C44 3(6) no . . . . Pd3 N5 C32 C45 174.7(11) no . . . . Pd3 N5 C43 N7 9.8(12) no . . . . Pd3 N5 C43 C32 -177.1(19) no . . . . Pd3 N5 C43 C35 -177.1(10) no . . . . Pd3 N5 C43 C42 2.8(18) no . . . . Pd3 N5 C43 C47 178(3) no . . . . Pd3 N5 C43 C55 10(3) no . . . . Pd3 N5 C44 C32 -178(4) no . . . . Pd3 N5 C44 C33 175.3(10) no . . . . Pd3 N5 C44 C45 176.4(9) no . . . . Pd3 N5 C55 N6 -2.1(8) no . . . . Pd3 N5 C55 C35 -175.7(7) no . . . . Pd3 N5 C55 C42 -5(3) no . . . . Pd3 N5 C55 C43 -171.1(18) no . . . . Pd3 N5 C55 C47 -176.7(9) no . . . . Pd3 N5 C55 C54 1.3(16) no . . . . Pd4 N5 N7 Pd3 -0.1(4) no . . . . Pd4 N5 N7 Pd4 0.00(5) no . . . . Pd4 N5 N7 C42 -159(7) no . . . . Pd4 N5 N7 C43 -170(3) no . . . . Pd4 N5 N7 C55 -169(4) no . . . . Pd4 N5 C32 C33 171(3) no . . . . Pd4 N5 C32 C43 177(4) no . . . . Pd4 N5 C32 C44 4(7) no . . . . Pd4 N5 C32 C45 175.7(13) no . . . . Pd4 N5 C43 N7 8.7(12) no . . . . Pd4 N5 C43 C32 -178.1(18) no . . . . Pd4 N5 C43 C35 -178.2(10) no . . . . Pd4 N5 C43 C42 1.7(16) no . . . . Pd4 N5 C43 C47 177(3) no . . . . Pd4 N5 C43 C55 9(3) no . . . . Pd4 N5 C44 C32 -177(4) no . . . . Pd4 N5 C44 C33 175.9(9) no . . . . Pd4 N5 C44 C45 177.0(10) no . . . . Pd4 N5 C55 N6 -2.8(7) no . . . . Pd4 N5 C55 C35 -176.4(6) no . . . . Pd4 N5 C55 C42 -6(3) no . . . . Pd4 N5 C55 C43 -171.8(18) no . . . . Pd4 N5 C55 C47 -177.4(9) no . . . . Pd4 N5 C55 C54 0.6(15) no . . . . N7 N5 C32 C33 -21(12) no . . . . N7 N5 C32 C43 -15(8) no . . . . N7 N5 C32 C44 172(7) no . . . . N7 N5 C32 C45 -16(10) no . . . . C32 N5 N7 Pd3 -172(8) no . . . . C32 N5 N7 Pd4 -172(7) no . . . . C32 N5 N7 C42 28(13) no . . . . C32 N5 N7 C43 18(9) no . . . . C32 N5 N7 C55 18(11) no . . . . N7 N5 C43 N7 0(2) no . . . . N7 N5 C43 C32 173(4) no . . . . N7 N5 C43 C35 173(3) no . . . . N7 N5 C43 C42 -7(3) no . . . . N7 N5 C43 C47 168(4) no . . . . N7 N5 C43 C55 -0(4) no . . . . C43 N5 N7 Pd3 170(3) no . . . . C43 N5 N7 Pd4 170(3) no . . . . C43 N5 N7 C42 10(4) no . . . . C43 N5 N7 C43 0.0(9) no . . . . C43 N5 N7 C55 0.1(17) no . . . . N7 N5 C55 N6 -11(4) no . . . . N7 N5 C55 C35 175(4) no . . . . N7 N5 C55 C42 -15(4) no . . . . N7 N5 C55 C43 180(5) no . . . . N7 N5 C55 C47 174(4) no . . . . N7 N5 C55 C54 -8(4) no . . . . C55 N5 N7 Pd3 169(4) no . . . . C55 N5 N7 Pd4 169(5) no . . . . C55 N5 N7 C42 10(3) no . . . . C55 N5 N7 C43 -0.1(17) no . . . . C55 N5 N7 C55 0.0(9) no . . . . C32 N5 C43 N7 -173(3) no . . . . C32 N5 C43 C32 0.0(12) no . . . . C32 N5 C43 C35 -0(3) no . . . . C32 N5 C43 C42 179.8(18) no . . . . C32 N5 C43 C47 -5(4) no . . . . C32 N5 C43 C55 -173(3) no . . . . C43 N5 C32 C33 -6(6) no . . . . C43 N5 C32 C43 0.0(8) no . . . . C43 N5 C32 C44 -173(4) no . . . . C43 N5 C32 C45 -1(3) no . . . . C32 N5 C55 N6 177(2) no . . . . C32 N5 C55 C35 3(3) no . . . . C32 N5 C55 C42 173(3) no . . . . C32 N5 C55 C43 8(3) no . . . . C32 N5 C55 C47 2(3) no . . . . C32 N5 C55 C54 -180(2) no . . . . C55 N5 C32 C33 -8(6) no . . . . C55 N5 C32 C43 -2.4(8) no . . . . C55 N5 C32 C44 -175(4) no . . . . C55 N5 C32 C45 -3(4) no . . . . C43 N5 C44 C32 8(4) no . . . . C43 N5 C44 C33 1(3) no . . . . C43 N5 C44 C45 2(2) no . . . . C44 N5 C43 N7 -175(3) no . . . . C44 N5 C43 C32 -2.2(11) no . . . . C44 N5 C43 C35 -2(3) no . . . . C44 N5 C43 C42 177.7(15) no . . . . C44 N5 C43 C47 -7(4) no . . . . C44 N5 C43 C55 -176(2) no . . . . C44 N5 C55 N6 175(2) no . . . . C44 N5 C55 C35 1(3) no . . . . C44 N5 C55 C42 172(3) no . . . . C44 N5 C55 C43 6(3) no . . . . C44 N5 C55 C47 0(3) no . . . . C44 N5 C55 C54 178.2(19) no . . . . C55 N5 C44 C32 6(5) no . . . . C55 N5 C44 C33 -1(3) no . . . . C55 N5 C44 C45 0(3) no . . . . Pd3 N6 N8 Pd3 0.00(5) no . . . . Pd3 N6 N8 Pd4 -0.2(4) no . . . . Pd3 N6 N8 C41 -164(5) no . . . . Pd3 N6 N8 C42 168(4) no . . . . Pd3 N6 N8 C54 168(3) no . . . . Pd3 N6 C41 C40 179.6(10) no . . . . Pd3 N6 C41 C52 172.2(16) no . . . . Pd3 N6 C41 C53 -1(5) no . . . . Pd3 N6 C41 C54 172.1(19) no . . . . Pd3 N6 C42 N7 -0.9(10) no . . . . Pd3 N6 C42 C39 -175.7(7) no . . . . Pd3 N6 C42 C43 2.8(18) no . . . . Pd3 N6 C42 C47 5(4) no . . . . Pd3 N6 C42 C50 -177.6(10) no . . . . Pd3 N6 C42 C54 -167.7(16) no . . . . Pd3 N6 C42 C55 -2(3) no . . . . Pd3 N6 C53 C40 179.6(9) no . . . . Pd3 N6 C53 C41 179(4) no . . . . Pd3 N6 C53 C52 174.8(11) no . . . . Pd3 N6 C54 N8 -163(4) no . . . . Pd3 N6 C54 C39 -178.7(14) no . . . . Pd3 N6 C54 C41 -171(3) no . . . . Pd3 N6 C54 C42 17(4) no . . . . Pd3 N6 C54 C55 10(3) no . . . . Pd3 N6 C55 N5 2.1(8) no . . . . Pd3 N6 C55 N7 -0.3(8) no . . . . Pd3 N6 C55 C42 178.1(17) no . . . . Pd3 N6 C55 C43 13(3) no . . . . Pd3 N6 C55 C47 168(4) no . . . . Pd3 N6 C55 C50 -179.0(7) no . . . . Pd3 N6 C55 C54 -173.4(12) no . . . . Pd4 N6 N8 Pd3 0.2(4) no . . . . Pd4 N6 N8 Pd4 0.00(5) no . . . . Pd4 N6 N8 C41 -164(6) no . . . . Pd4 N6 N8 C42 168(4) no . . . . Pd4 N6 N8 C54 168(3) no . . . . Pd4 N6 C41 C40 178.8(10) no . . . . Pd4 N6 C41 C52 171.4(18) no . . . . Pd4 N6 C41 C53 -1(5) no . . . . Pd4 N6 C41 C54 171.3(17) no . . . . Pd4 N6 C42 N7 0.6(13) no . . . . Pd4 N6 C42 C39 -174.2(9) no . . . . Pd4 N6 C42 C43 4(2) no . . . . Pd4 N6 C42 C47 7(5) no . . . . Pd4 N6 C42 C50 -176.0(10) no . . . . Pd4 N6 C42 C54 -166.2(17) no . . . . Pd4 N6 C42 C55 -1(3) no . . . . Pd4 N6 C53 C40 178.8(10) no . . . . Pd4 N6 C53 C41 179(5) no . . . . Pd4 N6 C53 C52 174.0(13) no . . . . Pd4 N6 C54 N8 -158(5) no . . . . Pd4 N6 C54 C39 -174.2(14) no . . . . Pd4 N6 C54 C41 -166(4) no . . . . Pd4 N6 C54 C42 22(4) no . . . . Pd4 N6 C54 C55 14(4) no . . . . Pd4 N6 C55 N5 3.5(9) no . . . . Pd4 N6 C55 N7 1.1(9) no . . . . Pd4 N6 C55 C42 179.5(17) no . . . . Pd4 N6 C55 C43 14(3) no . . . . Pd4 N6 C55 C47 170(4) no . . . . Pd4 N6 C55 C50 -177.6(7) no . . . . Pd4 N6 C55 C54 -172.0(12) no . . . . N8 N6 C42 N7 167(4) no . . . . N8 N6 C42 C39 -8(4) no . . . . N8 N6 C42 C43 171(3) no . . . . N8 N6 C42 C47 173(4) no . . . . N8 N6 C42 C50 -10(4) no . . . . N8 N6 C42 C54 0(4) no . . . . N8 N6 C42 C55 166(4) no . . . . C42 N6 N8 Pd3 -168(4) no . . . . C42 N6 N8 Pd4 -168(4) no . . . . C42 N6 N8 C41 28(9) no . . . . C42 N6 N8 C42 0.0(9) no . . . . C42 N6 N8 C54 -0.1(16) no . . . . N8 N6 C54 N8 -0.0(14) no . . . . N8 N6 C54 C39 -16(4) no . . . . N8 N6 C54 C41 -7.7(18) no . . . . N8 N6 C54 C42 -180(3) no . . . . N8 N6 C54 C55 173(3) no . . . . C54 N6 N8 Pd3 -168(3) no . . . . C54 N6 N8 Pd4 -168(3) no . . . . C54 N6 N8 C41 28(7) no . . . . C54 N6 N8 C42 0.1(16) no . . . . C54 N6 N8 C54 0.0(9) no . . . . N8 N6 C55 N5 159(5) no . . . . N8 N6 C55 N7 157(5) no . . . . N8 N6 C55 C42 -25(5) no . . . . N8 N6 C55 C43 169(5) no . . . . N8 N6 C55 C47 -35(8) no . . . . N8 N6 C55 C50 -22(5) no . . . . N8 N6 C55 C54 -17(5) no . . . . C55 N6 N8 Pd3 -155(6) no . . . . C55 N6 N8 Pd4 -155(6) no . . . . C55 N6 N8 C41 41(10) no . . . . C55 N6 N8 C42 13(3) no . . . . C55 N6 N8 C54 13(4) no . . . . C41 N6 C42 N7 175.7(14) no . . . . C41 N6 C42 C39 1.0(18) no . . . . C41 N6 C42 C43 179.4(14) no . . . . C41 N6 C42 C47 -178(3) no . . . . C41 N6 C42 C50 -1(3) no . . . . C41 N6 C42 C54 9(2) no . . . . C41 N6 C42 C55 174.6(18) no . . . . C42 N6 C41 C40 3(3) no . . . . C42 N6 C41 C52 -4(4) no . . . . C42 N6 C41 C53 -177(4) no . . . . C42 N6 C41 C54 -3.9(10) no . . . . C41 N6 C54 N8 7.7(14) no . . . . C41 N6 C54 C39 -8(3) no . . . . C41 N6 C54 C41 0.0(8) no . . . . C41 N6 C54 C42 -172.2(19) no . . . . C41 N6 C54 C55 -179.4(12) no . . . . C54 N6 C41 C40 7(2) no . . . . C54 N6 C41 C52 0(3) no . . . . C54 N6 C41 C53 -173(4) no . . . . C54 N6 C41 C54 0.0(9) no . . . . C41 N6 C55 N5 176.4(19) no . . . . C41 N6 C55 N7 174.1(19) no . . . . C41 N6 C55 C42 -8(3) no . . . . C41 N6 C55 C43 -173(3) no . . . . C41 N6 C55 C47 -17(5) no . . . . C41 N6 C55 C50 -5(2) no . . . . C41 N6 C55 C54 1.0(18) no . . . . C55 N6 C41 C40 7(3) no . . . . C55 N6 C41 C52 -1(4) no . . . . C55 N6 C41 C53 -174(3) no . . . . C55 N6 C41 C54 -0.7(13) no . . . . C42 N6 C53 C40 4(3) no . . . . C42 N6 C53 C41 4(5) no . . . . C42 N6 C53 C52 -1(3) no . . . . C53 N6 C42 N7 174.9(17) no . . . . C53 N6 C42 C39 0(2) no . . . . C53 N6 C42 C43 178.6(15) no . . . . C53 N6 C42 C47 -179(3) no . . . . C53 N6 C42 C50 -2(3) no . . . . C53 N6 C42 C54 8(3) no . . . . C53 N6 C42 C55 173.8(19) no . . . . C42 N6 C54 N8 180(3) no . . . . C42 N6 C54 C39 164(5) no . . . . C42 N6 C54 C41 172(3) no . . . . C42 N6 C54 C42 0.0(15) no . . . . C42 N6 C54 C55 -7.2(18) no . . . . C54 N6 C42 N7 167(3) no . . . . C54 N6 C42 C39 -8(2) no . . . . C54 N6 C42 C43 170(3) no . . . . C54 N6 C42 C47 173(5) no . . . . C54 N6 C42 C50 -10(2) no . . . . C54 N6 C42 C54 0.0(19) no . . . . C54 N6 C42 C55 166(4) no . . . . C42 N6 C55 N5 -176(3) no . . . . C42 N6 C55 N7 -178(3) no . . . . C42 N6 C55 C42 0(2) no . . . . C42 N6 C55 C43 -166(5) no . . . . C42 N6 C55 C47 -10(4) no . . . . C42 N6 C55 C50 3(3) no . . . . C42 N6 C55 C54 8(3) no . . . . C55 N6 C42 N7 1(2) no . . . . C55 N6 C42 C39 -174(3) no . . . . C55 N6 C42 C43 4.8(16) no . . . . C55 N6 C42 C47 7(3) no . . . . C55 N6 C42 C50 -176(4) no . . . . C55 N6 C42 C54 -166(4) no . . . . C55 N6 C42 C55 0.0(14) no . . . . C53 N6 C54 N8 6.3(14) no . . . . C53 N6 C54 C39 -9(4) no . . . . C53 N6 C54 C41 -1.4(9) no . . . . C53 N6 C54 C42 -173.6(18) no . . . . C53 N6 C54 C55 179.2(12) no . . . . C54 N6 C53 C40 7.6(18) no . . . . C54 N6 C53 C41 7(5) no . . . . C54 N6 C53 C52 3(3) no . . . . C53 N6 C55 N5 174(3) no . . . . C53 N6 C55 N7 171(3) no . . . . C53 N6 C55 C42 -10(3) no . . . . C53 N6 C55 C43 -176(3) no . . . . C53 N6 C55 C47 -20(6) no . . . . C53 N6 C55 C50 -7(3) no . . . . C53 N6 C55 C54 -2(3) no . . . . C55 N6 C53 C40 9(4) no . . . . C55 N6 C53 C41 9(6) no . . . . C55 N6 C53 C52 4(4) no . . . . C54 N6 C55 N5 175.5(17) no . . . . C54 N6 C55 N7 173.1(18) no . . . . C54 N6 C55 C42 -8.5(15) no . . . . C54 N6 C55 C43 -174(4) no . . . . C54 N6 C55 C47 -18(4) no . . . . C54 N6 C55 C50 -5.6(13) no . . . . C54 N6 C55 C54 0.0(12) no . . . . C55 N6 C54 N8 -172.9(19) no . . . . C55 N6 C54 C39 171(4) no . . . . C55 N6 C54 C41 179.4(12) no . . . . C55 N6 C54 C42 7.2(11) no . . . . C55 N6 C54 C55 0.0(7) no . . . . Pd3 N7 C32 C33 172.3(19) no . . . . Pd3 N7 C32 C43 171.2(17) no . . . . Pd3 N7 C32 C44 -1(6) no . . . . Pd3 N7 C32 C45 174.1(10) no . . . . Pd3 N7 C42 N6 0.9(9) no . . . . Pd3 N7 C42 N8 3.8(9) no . . . . Pd3 N7 C42 C43 -173.4(13) no . . . . Pd3 N7 C42 C47 -176.7(7) no . . . . Pd3 N7 C42 C50 173(4) no . . . . Pd3 N7 C42 C54 16(3) no . . . . Pd3 N7 C42 C55 179.3(17) no . . . . Pd3 N7 C43 N5 -162(5) no . . . . Pd3 N7 C43 C32 -167(3) no . . . . Pd3 N7 C43 C35 -171.9(14) no . . . . Pd3 N7 C43 C42 11(3) no . . . . Pd3 N7 C43 C55 17(4) no . . . . Pd3 N7 C44 C32 179(4) no . . . . Pd3 N7 C44 C33 174.6(11) no . . . . Pd3 N7 C44 C45 175.2(9) no . . . . Pd3 N7 C55 N6 0.4(12) no . . . . Pd3 N7 C55 C35 -173.2(9) no . . . . Pd3 N7 C55 C42 -1(3) no . . . . Pd3 N7 C55 C43 -168.5(16) no . . . . Pd3 N7 C55 C47 -174.8(9) no . . . . Pd3 N7 C55 C50 4(5) no . . . . Pd3 N7 C55 C54 5(2) no . . . . Pd4 N7 C32 C33 172.8(17) no . . . . Pd4 N7 C32 C43 171.6(19) no . . . . Pd4 N7 C32 C44 -1(6) no . . . . Pd4 N7 C32 C45 174.6(10) no . . . . Pd4 N7 C42 N6 -0.5(8) no . . . . Pd4 N7 C42 N8 2.4(8) no . . . . Pd4 N7 C42 C43 -174.8(12) no . . . . Pd4 N7 C42 C47 -178.1(7) no . . . . Pd4 N7 C42 C50 172(4) no . . . . Pd4 N7 C42 C54 14(3) no . . . . Pd4 N7 C42 C55 177.9(17) no . . . . Pd4 N7 C43 N5 -166(4) no . . . . Pd4 N7 C43 C32 -170(3) no . . . . Pd4 N7 C43 C35 -175.7(14) no . . . . Pd4 N7 C43 C42 8(3) no . . . . Pd4 N7 C43 C55 14(3) no . . . . Pd4 N7 C44 C32 179(4) no . . . . Pd4 N7 C44 C33 175.0(10) no . . . . Pd4 N7 C44 C45 175.6(8) no . . . . Pd4 N7 C55 N6 -1.1(10) no . . . . Pd4 N7 C55 C35 -174.7(7) no . . . . Pd4 N7 C55 C42 -2(3) no . . . . Pd4 N7 C55 C43 -170.0(16) no . . . . Pd4 N7 C55 C47 -176.2(9) no . . . . Pd4 N7 C55 C50 3(5) no . . . . Pd4 N7 C55 C54 3.4(17) no . . . . N5 N7 C42 N6 161(6) no . . . . N5 N7 C42 N8 164(6) no . . . . N5 N7 C42 C43 -14(6) no . . . . N5 N7 C42 C47 -17(6) no . . . . N5 N7 C42 C50 -27(8) no . . . . N5 N7 C42 C54 175(6) no . . . . N5 N7 C42 C55 -21(6) no . . . . N5 N7 C43 N5 0.0(16) no . . . . N5 N7 C43 C32 -4(2) no . . . . N5 N7 C43 C35 -10(4) no . . . . N5 N7 C43 C42 174(3) no . . . . N5 N7 C43 C55 180(3) no . . . . N5 N7 C55 N6 169(4) no . . . . N5 N7 C55 C35 -5(4) no . . . . N5 N7 C55 C42 168(4) no . . . . N5 N7 C55 C43 -0(4) no . . . . N5 N7 C55 C47 -6(4) no . . . . N5 N7 C55 C50 172(4) no . . . . N5 N7 C55 C54 173(4) no . . . . C32 N7 C42 N6 171(2) no . . . . C32 N7 C42 N8 174.0(19) no . . . . C32 N7 C42 C43 -3.2(19) no . . . . C32 N7 C42 C47 -7(2) no . . . . C32 N7 C42 C50 -17(5) no . . . . C32 N7 C42 C54 -174(3) no . . . . C32 N7 C42 C55 -10(3) no . . . . C42 N7 C32 C33 4(4) no . . . . C42 N7 C32 C43 2.4(14) no . . . . C42 N7 C32 C44 -170(4) no . . . . C42 N7 C32 C45 5(3) no . . . . C32 N7 C43 N5 4.2(15) no . . . . C32 N7 C43 C32 0.0(8) no . . . . C32 N7 C43 C35 -5(3) no . . . . C32 N7 C43 C42 178.0(12) no . . . . C32 N7 C43 C55 -176.0(18) no . . . . C43 N7 C32 C33 1(3) no . . . . C43 N7 C32 C43 0.0(9) no . . . . C43 N7 C32 C44 -172(5) no . . . . C43 N7 C32 C45 3(2) no . . . . C32 N7 C55 N6 173.6(14) no . . . . C32 N7 C55 C35 -0.0(18) no . . . . C32 N7 C55 C42 172.4(18) no . . . . C32 N7 C55 C43 5(2) no . . . . C32 N7 C55 C47 -2(3) no . . . . C32 N7 C55 C50 177(3) no . . . . C32 N7 C55 C54 178.0(14) no . . . . C55 N7 C32 C33 -1(4) no . . . . C55 N7 C32 C43 -2.0(9) no . . . . C55 N7 C32 C44 -174(4) no . . . . C55 N7 C32 C45 1(3) no . . . . C42 N7 C43 N5 -174(2) no . . . . C42 N7 C43 C32 -178.0(12) no . . . . C42 N7 C43 C35 177(4) no . . . . C42 N7 C43 C42 0.0(7) no . . . . C42 N7 C43 C55 6.0(11) no . . . . C43 N7 C42 N6 174.3(18) no . . . . C43 N7 C42 N8 177.2(17) no . . . . C43 N7 C42 C43 0.0(12) no . . . . C43 N7 C42 C47 -3.4(13) no . . . . C43 N7 C42 C50 -13(4) no . . . . C43 N7 C42 C54 -171(4) no . . . . C43 N7 C42 C55 -7.3(15) no . . . . C42 N7 C44 C32 13(5) no . . . . C42 N7 C44 C33 8(3) no . . . . C42 N7 C44 C45 9(3) no . . . . C44 N7 C42 N6 168(3) no . . . . C44 N7 C42 N8 171(2) no . . . . C44 N7 C42 C43 -6(2) no . . . . C44 N7 C42 C47 -10(3) no . . . . C44 N7 C42 C50 -20(5) no . . . . C44 N7 C42 C54 -177(3) no . . . . C44 N7 C42 C55 -14(3) no . . . . C42 N7 C55 N6 1(2) no . . . . C42 N7 C55 C35 -172(3) no . . . . C42 N7 C55 C42 0.0(15) no . . . . C42 N7 C55 C43 -168(4) no . . . . C42 N7 C55 C47 -174(4) no . . . . C42 N7 C55 C50 5(3) no . . . . C42 N7 C55 C54 5.6(16) no . . . . C55 N7 C42 N6 -178(3) no . . . . C55 N7 C42 N8 -176(3) no . . . . C55 N7 C42 C43 7(3) no . . . . C55 N7 C42 C47 4(3) no . . . . C55 N7 C42 C50 -6(4) no . . . . C55 N7 C42 C54 -164(5) no . . . . C55 N7 C42 C55 0(2) no . . . . C43 N7 C44 C32 8(4) no . . . . C43 N7 C44 C33 4(2) no . . . . C43 N7 C44 C45 4.2(16) no . . . . C44 N7 C43 N5 3.0(15) no . . . . C44 N7 C43 C32 -1.3(7) no . . . . C44 N7 C43 C35 -7(3) no . . . . C44 N7 C43 C42 176.7(10) no . . . . C44 N7 C43 C55 -177.2(17) no . . . . C43 N7 C55 N6 169(3) no . . . . C43 N7 C55 C35 -5(2) no . . . . C43 N7 C55 C42 168(4) no . . . . C43 N7 C55 C43 0.0(18) no . . . . C43 N7 C55 C47 -6(2) no . . . . C43 N7 C55 C50 173(5) no . . . . C43 N7 C55 C54 173(3) no . . . . C55 N7 C43 N5 -180(3) no . . . . C55 N7 C43 C32 176(3) no . . . . C55 N7 C43 C35 171(5) no . . . . C55 N7 C43 C42 -6.0(17) no . . . . C55 N7 C43 C55 0.0(15) no . . . . C44 N7 C55 N6 172.4(14) no . . . . C44 N7 C55 C35 -1.2(18) no . . . . C44 N7 C55 C42 171.3(17) no . . . . C44 N7 C55 C43 3(2) no . . . . C44 N7 C55 C47 -3(3) no . . . . C44 N7 C55 C50 176(3) no . . . . C44 N7 C55 C54 176.8(13) no . . . . C55 N7 C44 C32 6(5) no . . . . C55 N7 C44 C33 2(3) no . . . . C55 N7 C44 C45 2.6(19) no . . . . Pd3 N8 C41 C40 -175.5(14) no . . . . Pd3 N8 C41 C52 171.6(18) no . . . . Pd3 N8 C41 C53 9(6) no . . . . Pd3 N8 C41 C54 -176(4) no . . . . Pd3 N8 C42 N7 -3.0(7) no . . . . Pd3 N8 C42 C39 -177.8(6) no . . . . Pd3 N8 C42 C43 -0.9(15) no . . . . Pd3 N8 C42 C50 -178.9(9) no . . . . Pd3 N8 C42 C54 -169.8(19) no . . . . Pd3 N8 C42 C55 -7(3) no . . . . Pd3 N8 C53 C40 -176.9(10) no . . . . Pd3 N8 C53 C41 -174(4) no . . . . Pd3 N8 C53 C52 177.2(10) no . . . . Pd3 N8 C54 N6 10.4(11) no . . . . Pd3 N8 C54 C39 179.2(11) no . . . . Pd3 N8 C54 C41 177.9(16) no . . . . Pd3 N8 C54 C42 11(3) no . . . . Pd3 N8 C54 C50 173(3) no . . . . Pd3 N8 C54 C55 2.3(16) no . . . . Pd4 N8 C41 C40 -177.8(12) no . . . . Pd4 N8 C41 C52 169(3) no . . . . Pd4 N8 C41 C53 7(6) no . . . . Pd4 N8 C41 C54 -178(4) no . . . . Pd4 N8 C42 N7 -2.4(8) no . . . . Pd4 N8 C42 C39 -177.2(7) no . . . . Pd4 N8 C42 C43 -0.3(16) no . . . . Pd4 N8 C42 C50 -178.2(9) no . . . . Pd4 N8 C42 C54 -169.2(19) no . . . . Pd4 N8 C42 C55 -6(3) no . . . . Pd4 N8 C53 C40 -178.1(9) no . . . . Pd4 N8 C53 C41 -175(4) no . . . . Pd4 N8 C53 C52 176.0(11) no . . . . Pd4 N8 C54 N6 11.5(11) no . . . . Pd4 N8 C54 C39 -179.8(10) no . . . . Pd4 N8 C54 C41 179.0(18) no . . . . Pd4 N8 C54 C42 12(3) no . . . . Pd4 N8 C54 C50 174(3) no . . . . Pd4 N8 C54 C55 3.3(18) no . . . . N6 N8 C41 C40 -21(8) no . . . . N6 N8 C41 C52 -34(10) no . . . . N6 N8 C41 C53 163(6) no . . . . N6 N8 C41 C54 -22(6) no . . . . N6 N8 C42 N7 -13(4) no . . . . N6 N8 C42 C39 172(4) no . . . . N6 N8 C42 C43 -11(4) no . . . . N6 N8 C42 C50 171(4) no . . . . N6 N8 C42 C54 -180(5) no . . . . N6 N8 C42 C55 -17(4) no . . . . N6 N8 C54 N6 -0.0(19) no . . . . N6 N8 C54 C39 169(3) no . . . . N6 N8 C54 C41 168(3) no . . . . N6 N8 C54 C42 0(3) no . . . . N6 N8 C54 C50 162(4) no . . . . N6 N8 C54 C55 -8(3) no . . . . C41 N8 C42 N7 -178.8(19) no . . . . C41 N8 C42 C39 6(2) no . . . . C41 N8 C42 C43 -177(2) no . . . . C41 N8 C42 C50 5(3) no . . . . C41 N8 C42 C54 14(3) no . . . . C41 N8 C42 C55 178(3) no . . . . C42 N8 C41 C40 -4(4) no . . . . C42 N8 C41 C52 -16(5) no . . . . C42 N8 C41 C53 -179(3) no . . . . C42 N8 C41 C54 -4.2(9) no . . . . C41 N8 C54 N6 -168(3) no . . . . C41 N8 C54 C39 1(3) no . . . . C41 N8 C54 C41 -0.0(12) no . . . . C41 N8 C54 C42 -167(3) no . . . . C41 N8 C54 C50 -5(4) no . . . . C41 N8 C54 C55 -175.6(18) no . . . . C54 N8 C41 C40 1(3) no . . . . C54 N8 C41 C52 -12(5) no . . . . C54 N8 C41 C53 -175(4) no . . . . C54 N8 C41 C54 -0.0(8) no . . . . C42 N8 C53 C40 -2(3) no . . . . C42 N8 C53 C41 1(6) no . . . . C42 N8 C53 C52 -8(4) no . . . . C53 N8 C42 N7 -179(3) no . . . . C53 N8 C42 C39 6(3) no . . . . C53 N8 C42 C43 -177(3) no . . . . C53 N8 C42 C50 5(3) no . . . . C53 N8 C42 C54 14(4) no . . . . C53 N8 C42 C55 177(3) no . . . . C53 N8 C54 N6 -169(3) no . . . . C53 N8 C54 C39 -1(3) no . . . . C53 N8 C54 C41 -1.9(15) no . . . . C53 N8 C54 C42 -169(3) no . . . . C53 N8 C54 C50 -7(4) no . . . . C53 N8 C54 C55 -177.6(18) no . . . . C54 N8 C53 C40 3(3) no . . . . C54 N8 C53 C41 6(5) no . . . . C54 N8 C53 C52 -3(3) no . . . . Pd1 C1 C2 Pd1 0.000(14) no . . . . Pd1 C1 C2 Pd2 51.3(3) no . . . . Pd1 C1 C2 C3 110.9(6) no . . . . Pd1 C1 C7 Pd3 -48.7(7) no . . . . Pd1 C1 C7 Pd4 -40.4(7) no . . . . Pd1 C1 C7 C6 -122.9(6) no . . . . C2 C1 C7 Pd3 49.3(8) no . . . . C2 C1 C7 Pd4 57.5(8) no . . . . C2 C1 C7 C6 -25.0(11) no . . . . C7 C1 C2 Pd1 -119.0(7) no . . . . C7 C1 C2 Pd2 -67.7(7) no . . . . C7 C1 C2 C3 -8.1(11) no . . . . Pd1 C2 C3 Pd2 -4.6(7) no . . . . Pd1 C2 C3 C4 110.1(6) no . . . . Pd2 C2 C3 Pd2 0.000(19) no . . . . Pd2 C2 C3 C4 114.7(7) no . . . . C1 C2 C3 Pd2 -83.8(7) no . . . . C1 C2 C3 C4 30.9(11) no . . . . Pd2 C3 C4 C5 65.3(7) no . . . . C2 C3 C4 C5 -37.0(10) no . . . . C3 C4 C5 Pd3 -43.9(7) no . . . . C3 C4 C5 Pd4 -35.1(8) no . . . . C3 C4 C5 C6 42.6(10) no . . . . Pd3 C5 C6 Pd3 0.00(4) no . . . . Pd3 C5 C6 Pd4 2.36(9) no . . . . Pd3 C5 C6 C7 58.5(6) no . . . . Pd4 C5 C6 Pd3 -2.36(9) no . . . . Pd4 C5 C6 Pd4 0.00(4) no . . . . Pd4 C5 C6 C7 56.2(6) no . . . . C4 C5 C6 Pd3 -104.0(8) no . . . . C4 C5 C6 Pd4 -101.7(8) no . . . . C4 C5 C6 C7 -45.5(11) no . . . . Pd3 C6 C7 Pd3 0.00(5) no . . . . Pd3 C6 C7 Pd4 -6.27(10) no . . . . Pd3 C6 C7 C1 95.9(7) no . . . . Pd4 C6 C7 Pd3 6.27(10) no . . . . Pd4 C6 C7 Pd4 0.00(6) no . . . . Pd4 C6 C7 C1 102.2(7) no . . . . C5 C6 C7 Pd3 -53.6(7) no . . . . C5 C6 C7 Pd4 -59.8(7) no . . . . C5 C6 C7 C1 42.3(11) no . . . . N1 C8 C9 C10 0.1(13) no . . . . C8 C9 C10 C11 0.3(13) no . . . . C9 C10 C11 C12 178.7(7) no . . . . C9 C10 C11 C19 -1.0(12) no . . . . C10 C11 C12 C13 -179.1(7) no . . . . C10 C11 C19 N1 1.5(11) no . . . . C10 C11 C19 C18 179.4(6) no . . . . C12 C11 C19 N1 -178.2(6) no . . . . C12 C11 C19 C18 -0.3(10) no . . . . C19 C11 C12 C13 0.6(11) no . . . . C11 C12 C13 C14 0.2(11) no . . . . C12 C13 C14 C15 177.7(7) no . . . . C12 C13 C14 C18 -1.3(11) no . . . . C13 C14 C15 C16 -178.7(6) no . . . . C13 C14 C18 N2 -177.6(6) no . . . . C13 C14 C18 C19 1.5(10) no . . . . C15 C14 C18 N2 3.3(10) no . . . . C15 C14 C18 C19 -177.5(6) no . . . . C18 C14 C15 C16 0.3(10) no . . . . C14 C15 C16 C17 -2.8(11) no . . . . C15 C16 C17 N2 2.1(12) no . . . . N2 C18 C19 N1 -3.5(9) no . . . . N2 C18 C19 C11 178.5(6) no . . . . C14 C18 C19 N1 177.3(6) no . . . . C14 C18 C19 C11 -0.7(10) no . . . . N3 C20 C21 C22 1.4(13) no . . . . C20 C21 C22 C23 -2.5(13) no . . . . C21 C22 C23 C24 -178.0(8) no . . . . C21 C22 C23 C31 0.9(12) no . . . . C22 C23 C24 C25 178.0(8) no . . . . C22 C23 C31 N3 1.9(12) no . . . . C22 C23 C31 C30 -177.7(7) no . . . . C24 C23 C31 N3 -179.1(7) no . . . . C24 C23 C31 C30 1.2(12) no . . . . C31 C23 C24 C25 -0.9(13) no . . . . C23 C24 C25 C26 -1.5(14) no . . . . C24 C25 C26 C27 -176.2(9) no . . . . C24 C25 C26 C30 3.4(14) no . . . . C25 C26 C27 C28 -179.3(9) no . . . . C25 C26 C30 N4 179.5(8) no . . . . C25 C26 C30 C31 -3.0(12) no . . . . C27 C26 C30 N4 -0.9(13) no . . . . C27 C26 C30 C31 176.6(8) no . . . . C30 C26 C27 C28 1.1(14) no . . . . C26 C27 C28 C29 -0.3(16) no . . . . C27 C28 C29 N4 -0.8(16) no . . . . N4 C30 C31 N3 -1.3(11) no . . . . N4 C30 C31 C23 178.4(7) no . . . . C26 C30 C31 N3 -178.9(7) no . . . . C26 C30 C31 C23 0.7(12) no . . . . N5 C32 C33 C34 6(6) no . . . . N5 C32 C33 C44 -171(7) no . . . . N5 C32 C33 C45 9(6) no . . . . N5 C32 C33 C46 8(6) no . . . . N5 C32 C43 N5 0.0(14) no . . . . N5 C32 C43 N7 3.3(15) no . . . . N5 C32 C43 C35 180(2) no . . . . N5 C32 C43 C42 -0(3) no . . . . N5 C32 C43 C47 177(3) no . . . . N5 C32 C43 C55 11(4) no . . . . N5 C32 C44 N5 0.0(15) no . . . . N5 C32 C44 N7 -2.0(17) no . . . . N5 C32 C44 C33 174(5) no . . . . N5 C32 C44 C45 174(6) no . . . . N5 C32 C45 C33 -175(3) no . . . . N5 C32 C45 C34 -1(6) no . . . . N5 C32 C45 C35 1(3) no . . . . N5 C32 C45 C44 -175(4) no . . . . N5 C32 C45 C46 4(4) no . . . . N7 C32 C33 C34 1(4) no . . . . N7 C32 C33 C44 -176(4) no . . . . N7 C32 C33 C45 4(4) no . . . . N7 C32 C33 C46 3(4) no . . . . N7 C32 C43 N5 -3.3(12) no . . . . N7 C32 C43 N7 0.0(10) no . . . . N7 C32 C43 C35 176.7(18) no . . . . N7 C32 C43 C42 -4(2) no . . . . N7 C32 C43 C47 174(2) no . . . . N7 C32 C43 C55 7(4) no . . . . N7 C32 C44 N5 2.0(15) no . . . . N7 C32 C44 N7 0.0(12) no . . . . N7 C32 C44 C33 176(5) no . . . . N7 C32 C44 C45 176(6) no . . . . N7 C32 C45 C33 -178(2) no . . . . N7 C32 C45 C34 -4(5) no . . . . N7 C32 C45 C35 -1(2) no . . . . N7 C32 C45 C44 -177(3) no . . . . N7 C32 C45 C46 1(3) no . . . . C33 C32 C43 N5 177(3) no . . . . C33 C32 C43 N7 -179.3(17) no . . . . C33 C32 C43 C35 -2.6(16) no . . . . C33 C32 C43 C42 177(2) no . . . . C33 C32 C43 C47 -6(2) no . . . . C33 C32 C43 C55 -172(4) no . . . . C43 C32 C33 C34 2.1(17) no . . . . C43 C32 C33 C44 -175(3) no . . . . C43 C32 C33 C45 4(3) no . . . . C43 C32 C33 C46 3.6(13) no . . . . C33 C32 C44 N5 -174(4) no . . . . C33 C32 C44 N7 -176(5) no . . . . C33 C32 C44 C33 0.0(9) no . . . . C33 C32 C44 C45 -0.1(15) no . . . . C44 C32 C33 C34 178(3) no . . . . C44 C32 C33 C44 0(3) no . . . . C44 C32 C33 C45 180(4) no . . . . C44 C32 C33 C46 179(3) no . . . . C33 C32 C45 C33 0(2) no . . . . C33 C32 C45 C34 174(6) no . . . . C33 C32 C45 C35 177(4) no . . . . C33 C32 C45 C44 0(4) no . . . . C33 C32 C45 C46 179(4) no . . . . C45 C32 C33 C34 -2(3) no . . . . C45 C32 C33 C44 -180(4) no . . . . C45 C32 C33 C45 0(2) no . . . . C45 C32 C33 C46 -1(3) no . . . . C43 C32 C45 C33 -176(2) no . . . . C43 C32 C45 C34 -2(4) no . . . . C43 C32 C45 C35 0.7(11) no . . . . C43 C32 C45 C44 -176(3) no . . . . C43 C32 C45 C46 2.9(18) no . . . . C45 C32 C43 N5 179(2) no . . . . C45 C32 C43 N7 -177.5(16) no . . . . C45 C32 C43 C35 -0.8(13) no . . . . C45 C32 C43 C42 179(3) no . . . . C45 C32 C43 C47 -3.8(18) no . . . . C45 C32 C43 C55 -170(4) no . . . . C44 C32 C45 C33 -0(4) no . . . . C44 C32 C45 C34 174(5) no . . . . C44 C32 C45 C35 176(3) no . . . . C44 C32 C45 C44 0(2) no . . . . C44 C32 C45 C46 179(3) no . . . . C45 C32 C44 N5 -174(6) no . . . . C45 C32 C44 N7 -176(6) no . . . . C45 C32 C44 C33 0.1(15) no . . . . C45 C32 C44 C45 0.0(8) no . . . . C32 C33 C34 C35 -1(3) no . . . . C32 C33 C34 C45 4(2) no . . . . C32 C33 C34 C46 8(6) no . . . . C32 C33 C44 N5 2.8(19) no . . . . C32 C33 C44 N7 2(2) no . . . . C32 C33 C44 C32 0.0(17) no . . . . C32 C33 C44 C45 0(4) no . . . . C32 C33 C45 C32 0.0(7) no . . . . C32 C33 C45 C34 -176(4) no . . . . C32 C33 C45 C44 -0.1(13) no . . . . C32 C33 C45 C46 -178(6) no . . . . C32 C33 C46 C34 -172(4) no . . . . C32 C33 C46 C35 -6(3) no . . . . C32 C33 C46 C47 -3.1(19) no . . . . C34 C33 C44 N5 -0(3) no . . . . C34 C33 C44 N7 -1(3) no . . . . C34 C33 C44 C32 -3(4) no . . . . C34 C33 C44 C45 -2.6(13) no . . . . C44 C33 C34 C35 0(4) no . . . . C44 C33 C34 C45 5(3) no . . . . C44 C33 C34 C46 9(6) no . . . . C34 C33 C45 C32 176(4) no . . . . C34 C33 C45 C34 0.0(17) no . . . . C34 C33 C45 C44 176(4) no . . . . C34 C33 C45 C46 -2(3) no . . . . C45 C33 C34 C35 -4(5) no . . . . C45 C33 C34 C45 0(3) no . . . . C45 C33 C34 C46 4(6) no . . . . C44 C33 C45 C32 0.1(14) no . . . . C44 C33 C45 C34 -176(3) no . . . . C44 C33 C45 C44 0.0(8) no . . . . C44 C33 C45 C46 -178(5) no . . . . C45 C33 C44 N5 3(4) no . . . . C45 C33 C44 N7 1(4) no . . . . C45 C33 C44 C32 -0(4) no . . . . C45 C33 C44 C45 0.0(18) no . . . . C44 C33 C46 C34 -172(4) no . . . . C44 C33 C46 C35 -6(3) no . . . . C44 C33 C46 C47 -3(3) no . . . . C46 C33 C44 N5 2(3) no . . . . C46 C33 C44 N7 1(2) no . . . . C46 C33 C44 C32 -1(3) no . . . . C46 C33 C44 C45 -0.8(12) no . . . . C45 C33 C46 C34 -174(8) no . . . . C45 C33 C46 C35 -8(6) no . . . . C45 C33 C46 C47 -5(6) no . . . . C46 C33 C45 C32 178(6) no . . . . C46 C33 C45 C34 2(3) no . . . . C46 C33 C45 C44 178(5) no . . . . C46 C33 C45 C46 0.0(14) no . . . . C33 C34 C35 C36 -179.7(19) no . . . . C33 C34 C35 C43 -1(3) no . . . . C33 C34 C35 C45 1.9(13) no . . . . C33 C34 C35 C48 177(2) no . . . . C33 C34 C35 C55 1(4) no . . . . C33 C34 C45 C32 -173(8) no . . . . C33 C34 C45 C33 0(3) no . . . . C33 C34 C45 C35 -176(4) no . . . . C33 C34 C45 C46 177(4) no . . . . C33 C34 C46 C33 0.0(17) no . . . . C33 C34 C46 C35 -20(10) no . . . . C33 C34 C46 C45 -2(3) no . . . . C33 C34 C46 C47 -17(10) no . . . . C35 C34 C45 C32 3(6) no . . . . C35 C34 C45 C33 176(3) no . . . . C35 C34 C45 C35 0.0(8) no . . . . C35 C34 C45 C46 -6(2) no . . . . C45 C34 C35 C36 178(3) no . . . . C45 C34 C35 C43 -3(3) no . . . . C45 C34 C35 C45 0.0(14) no . . . . C45 C34 C35 C48 175(3) no . . . . C45 C34 C35 C55 -1(4) no . . . . C35 C34 C46 C33 20(10) no . . . . C35 C34 C46 C35 0(2) no . . . . C35 C34 C46 C45 18(8) no . . . . C35 C34 C46 C47 3(3) no . . . . C46 C34 C35 C36 14(6) no . . . . C46 C34 C35 C43 -167(6) no . . . . C46 C34 C35 C45 -164(7) no . . . . C46 C34 C35 C48 11(7) no . . . . C46 C34 C35 C55 -166(6) no . . . . C45 C34 C46 C33 2(3) no . . . . C45 C34 C46 C35 -18(8) no . . . . C45 C34 C46 C45 0.0(15) no . . . . C45 C34 C46 C47 -15(8) no . . . . C46 C34 C45 C32 10(7) no . . . . C46 C34 C45 C33 -177(4) no . . . . C46 C34 C45 C35 6(3) no . . . . C46 C34 C45 C46 0.0(18) no . . . . C34 C35 C36 C46 -4.4(13) no . . . . C34 C35 C36 C47 -176(4) no . . . . C34 C35 C36 C48 -174(3) no . . . . C34 C35 C36 C49 -177.9(19) no . . . . C34 C35 C43 N5 2(3) no . . . . C34 C35 C43 N7 6(4) no . . . . C34 C35 C43 C32 2.1(18) no . . . . C34 C35 C43 C42 -177.8(16) no . . . . C34 C35 C43 C47 177(3) no . . . . C34 C35 C43 C55 176(3) no . . . . C34 C35 C45 C32 -178(3) no . . . . C34 C35 C45 C34 -0(2) no . . . . C34 C35 C45 C44 -177(3) no . . . . C34 C35 C45 C46 6(3) no . . . . C34 C35 C48 C36 8(4) no . . . . C34 C35 C48 C37 -175(3) no . . . . C34 C35 C48 C49 179(4) no . . . . C34 C35 C48 C50 180(3) no . . . . C34 C35 C55 N5 -1(3) no . . . . C34 C35 C55 N7 0(3) no . . . . C34 C35 C55 C42 -170(3) no . . . . C34 C35 C55 C43 -5(3) no . . . . C34 C35 C55 C47 176(4) no . . . . C34 C35 C55 C50 -179.0(19) no . . . . C34 C35 C55 C54 -177(2) no . . . . C36 C35 C43 N5 -179.1(15) no . . . . C36 C35 C43 N7 -175(3) no . . . . C36 C35 C43 C32 -179.1(15) no . . . . C36 C35 C43 C42 1(3) no . . . . C36 C35 C43 C47 -4.4(12) no . . . . C36 C35 C43 C55 -6(3) no . . . . C43 C35 C36 C46 177(4) no . . . . C43 C35 C36 C47 4.9(13) no . . . . C43 C35 C36 C48 7(4) no . . . . C43 C35 C36 C49 3(3) no . . . . C36 C35 C45 C32 178(5) no . . . . C36 C35 C45 C34 -3(5) no . . . . C36 C35 C45 C44 -180(4) no . . . . C36 C35 C45 C46 3(4) no . . . . C45 C35 C36 C46 -2(4) no . . . . C45 C35 C36 C47 -174(6) no . . . . C45 C35 C36 C48 -172(4) no . . . . C45 C35 C36 C49 -176(4) no . . . . C36 C35 C46 C33 -177.3(14) no . . . . C36 C35 C46 C34 -168(4) no . . . . C36 C35 C46 C36 0.0(10) no . . . . C36 C35 C46 C45 -178.9(15) no . . . . C46 C35 C36 C46 0.0(15) no . . . . C46 C35 C36 C47 -172(4) no . . . . C46 C35 C36 C48 -170(3) no . . . . C46 C35 C36 C49 -173(3) no . . . . C36 C35 C47 C36 0.0(11) no . . . . C36 C35 C47 C42 170(4) no . . . . C36 C35 C47 C43 175(2) no . . . . C36 C35 C47 C48 -1.1(17) no . . . . C36 C35 C47 C49 2(3) no . . . . C36 C35 C47 C55 176(3) no . . . . C47 C35 C36 C46 172(4) no . . . . C47 C35 C36 C47 0.0(19) no . . . . C47 C35 C36 C48 2(4) no . . . . C47 C35 C36 C49 -1(3) no . . . . C36 C35 C55 N5 179.3(13) no . . . . C36 C35 C55 N7 -179.7(13) no . . . . C36 C35 C55 C42 10(4) no . . . . C36 C35 C55 C43 175(3) no . . . . C36 C35 C55 C47 -3.6(13) no . . . . C36 C35 C55 C50 1.3(15) no . . . . C36 C35 C55 C54 3(3) no . . . . C55 C35 C36 C46 175(3) no . . . . C55 C35 C36 C47 3.3(11) no . . . . C55 C35 C36 C48 5(3) no . . . . C55 C35 C36 C49 2(2) no . . . . C43 C35 C45 C32 -0.8(14) no . . . . C43 C35 C45 C34 177.3(19) no . . . . C43 C35 C45 C44 0.7(17) no . . . . C43 C35 C45 C46 -176(3) no . . . . C45 C35 C43 N5 0.7(17) no . . . . C45 C35 C43 N7 5(3) no . . . . C45 C35 C43 C32 0.6(10) no . . . . C45 C35 C43 C42 -179.2(14) no . . . . C45 C35 C43 C47 175(2) no . . . . C45 C35 C43 C55 174(3) no . . . . C43 C35 C46 C33 6(4) no . . . . C43 C35 C46 C34 15(7) no . . . . C43 C35 C46 C36 -176(4) no . . . . C43 C35 C46 C45 5(4) no . . . . C46 C35 C43 N5 -3(4) no . . . . C46 C35 C43 N7 1(5) no . . . . C46 C35 C43 C32 -3(4) no . . . . C46 C35 C43 C42 177(3) no . . . . C46 C35 C43 C47 172(5) no . . . . C46 C35 C43 C55 171(3) no . . . . C43 C35 C47 C36 -175(2) no . . . . C43 C35 C47 C42 -5(3) no . . . . C43 C35 C47 C43 0.0(7) no . . . . C43 C35 C47 C48 -176(3) no . . . . C43 C35 C47 C49 -173(5) no . . . . C43 C35 C47 C55 0.5(12) no . . . . C47 C35 C43 N5 -175(3) no . . . . C47 C35 C43 N7 -171(3) no . . . . C47 C35 C43 C32 -175(3) no . . . . C47 C35 C43 C42 5(3) no . . . . C47 C35 C43 C47 0.0(16) no . . . . C47 C35 C43 C55 -1(3) no . . . . C43 C35 C48 C36 -174(3) no . . . . C43 C35 C48 C37 4(3) no . . . . C43 C35 C48 C49 -3(4) no . . . . C43 C35 C48 C50 -1.9(13) no . . . . C48 C35 C43 N5 -176.9(13) no . . . . C48 C35 C43 N7 -173(3) no . . . . C48 C35 C43 C32 -176.9(10) no . . . . C48 C35 C43 C42 3.2(18) no . . . . C48 C35 C43 C47 -2.3(10) no . . . . C48 C35 C43 C55 -3(3) no . . . . C45 C35 C46 C33 1.6(10) no . . . . C45 C35 C46 C34 10(4) no . . . . C45 C35 C46 C36 178.9(15) no . . . . C45 C35 C46 C45 0.0(10) no . . . . C46 C35 C45 C32 176(3) no . . . . C46 C35 C45 C34 -6(2) no . . . . C46 C35 C45 C44 177(3) no . . . . C46 C35 C45 C46 0.0(19) no . . . . C45 C35 C47 C36 176(4) no . . . . C45 C35 C47 C42 -14(7) no . . . . C45 C35 C47 C43 -9(5) no . . . . C45 C35 C47 C48 175(3) no . . . . C45 C35 C47 C49 177.8(19) no . . . . C45 C35 C47 C55 -8(6) no . . . . C47 C35 C45 C32 7(5) no . . . . C47 C35 C45 C34 -175(5) no . . . . C47 C35 C45 C44 9(6) no . . . . C47 C35 C45 C46 -169(6) no . . . . C45 C35 C55 N5 -1.6(12) no . . . . C45 C35 C55 N7 -0.6(14) no . . . . C45 C35 C55 C42 -171(3) no . . . . C45 C35 C55 C43 -5.9(18) no . . . . C45 C35 C55 C47 175(3) no . . . . C45 C35 C55 C50 -179.6(10) no . . . . C45 C35 C55 C54 -177.6(19) no . . . . C55 C35 C45 C32 0.9(15) no . . . . C55 C35 C45 C34 179.0(17) no . . . . C55 C35 C45 C44 2.5(18) no . . . . C55 C35 C45 C46 -175(2) no . . . . C46 C35 C48 C36 12(4) no . . . . C46 C35 C48 C37 -170(3) no . . . . C46 C35 C48 C49 -177(4) no . . . . C46 C35 C48 C50 -176(3) no . . . . C48 C35 C46 C33 178.8(14) no . . . . C48 C35 C46 C34 -172(4) no . . . . C48 C35 C46 C36 -4.0(11) no . . . . C48 C35 C46 C45 177.2(16) no . . . . C46 C35 C55 N5 -9(5) no . . . . C46 C35 C55 N7 -8(5) no . . . . C46 C35 C55 C42 -178(5) no . . . . C46 C35 C55 C43 -13(5) no . . . . C46 C35 C55 C47 168(6) no . . . . C46 C35 C55 C50 173(5) no . . . . C46 C35 C55 C54 175(4) no . . . . C55 C35 C46 C33 11(6) no . . . . C55 C35 C46 C34 20(8) no . . . . C55 C35 C46 C36 -171(6) no . . . . C55 C35 C46 C45 10(6) no . . . . C47 C35 C48 C36 -177(5) no . . . . C47 C35 C48 C37 0(4) no . . . . C47 C35 C48 C49 -6(4) no . . . . C47 C35 C48 C50 -5(4) no . . . . C48 C35 C47 C36 1.1(17) no . . . . C48 C35 C47 C42 171(5) no . . . . C48 C35 C47 C43 176(4) no . . . . C48 C35 C47 C48 0.0(10) no . . . . C48 C35 C47 C49 2.7(18) no . . . . C48 C35 C47 C55 177(4) no . . . . C47 C35 C55 N5 -177(3) no . . . . C47 C35 C55 N7 -176(3) no . . . . C47 C35 C55 C42 14(4) no . . . . C47 C35 C55 C43 179(4) no . . . . C47 C35 C55 C47 0(2) no . . . . C47 C35 C55 C50 5(3) no . . . . C47 C35 C55 C54 7(4) no . . . . C55 C35 C47 C36 -176(3) no . . . . C55 C35 C47 C42 -5.3(13) no . . . . C55 C35 C47 C43 -0.5(12) no . . . . C55 C35 C47 C48 -177(4) no . . . . C55 C35 C47 C49 -174(6) no . . . . C55 C35 C47 C55 0.0(7) no . . . . C48 C35 C55 N5 -179.1(9) no . . . . C48 C35 C55 N7 -178.1(11) no . . . . C48 C35 C55 C42 12(3) no . . . . C48 C35 C55 C43 177(2) no . . . . C48 C35 C55 C47 -2.0(13) no . . . . C48 C35 C55 C50 2.9(10) no . . . . C48 C35 C55 C54 5(3) no . . . . C55 C35 C48 C36 -175(3) no . . . . C55 C35 C48 C37 2.8(19) no . . . . C55 C35 C48 C49 -4(4) no . . . . C55 C35 C48 C50 -3.0(10) no . . . . C35 C36 C46 C35 0(2) no . . . . C35 C36 C46 C45 2(4) no . . . . C35 C36 C46 C47 -5(3) no . . . . C35 C36 C47 C35 0.0(15) no . . . . C35 C36 C47 C42 -172(4) no . . . . C35 C36 C47 C46 4.0(18) no . . . . C35 C36 C47 C48 178(3) no . . . . C35 C36 C47 C49 -179(3) no . . . . C35 C36 C47 C55 -173(5) no . . . . C35 C36 C48 C35 0.0(9) no . . . . C35 C36 C48 C47 -1.0(15) no . . . . C35 C36 C48 C50 -11(5) no . . . . C35 C36 C49 C39 -5(4) no . . . . C35 C36 C49 C47 0.7(11) no . . . . C35 C36 C49 C50 -6(3) no . . . . C46 C36 C47 C35 -4.0(12) no . . . . C46 C36 C47 C42 -175(3) no . . . . C46 C36 C47 C46 0.0(8) no . . . . C46 C36 C47 C48 174(2) no . . . . C46 C36 C47 C49 177.2(14) no . . . . C46 C36 C47 C55 -176(4) no . . . . C47 C36 C46 C35 4.8(15) no . . . . C47 C36 C46 C45 7(4) no . . . . C47 C36 C46 C47 0.0(12) no . . . . C46 C36 C48 C35 -7(3) no . . . . C46 C36 C48 C47 -8(4) no . . . . C46 C36 C48 C50 -19(7) no . . . . C48 C36 C46 C35 16(5) no . . . . C48 C36 C46 C45 18(7) no . . . . C48 C36 C46 C47 11(5) no . . . . C46 C36 C49 C39 -10(5) no . . . . C46 C36 C49 C47 -3.8(19) no . . . . C46 C36 C49 C50 -10(4) no . . . . C49 C36 C46 C35 10(3) no . . . . C49 C36 C46 C45 12(6) no . . . . C49 C36 C46 C47 5(3) no . . . . C47 C36 C48 C35 1.0(15) no . . . . C47 C36 C48 C47 0.0(9) no . . . . C47 C36 C48 C50 -10(4) no . . . . C48 C36 C47 C35 -178(3) no . . . . C48 C36 C47 C42 10(4) no . . . . C48 C36 C47 C46 -174(3) no . . . . C48 C36 C47 C48 0.0(14) no . . . . C48 C36 C47 C49 2.9(16) no . . . . C48 C36 C47 C55 9(5) no . . . . C47 C36 C49 C39 -6(3) no . . . . C47 C36 C49 C47 -0.0(9) no . . . . C47 C36 C49 C50 -6(3) no . . . . C49 C36 C47 C35 178.8(19) no . . . . C49 C36 C47 C42 7(3) no . . . . C49 C36 C47 C46 -177.2(14) no . . . . C49 C36 C47 C48 -2.9(11) no . . . . C49 C36 C47 C49 0.0(8) no . . . . C49 C36 C47 C55 6(4) no . . . . C39 C37 C48 C35 -10(4) no . . . . C39 C37 C48 C47 -10(3) no . . . . C39 C37 C48 C50 -0.6(11) no . . . . C48 C37 C39 C38 -176.0(18) no . . . . C48 C37 C39 C42 6(3) no . . . . C48 C37 C39 C50 1(3) no . . . . C48 C37 C39 C51 -171(3) no . . . . C48 C37 C39 C54 10(3) no . . . . C39 C37 C49 C39 0.0(9) no . . . . C39 C37 C49 C47 -20(5) no . . . . C39 C37 C49 C50 -3.4(15) no . . . . C49 C37 C39 C38 -170(3) no . . . . C49 C37 C39 C42 12(4) no . . . . C49 C37 C39 C50 7(3) no . . . . C49 C37 C39 C51 -165(3) no . . . . C49 C37 C39 C54 15(4) no . . . . C39 C37 C50 C39 0.0(16) no . . . . C39 C37 C50 C42 -168(5) no . . . . C39 C37 C50 C48 179(3) no . . . . C39 C37 C50 C49 174(3) no . . . . C39 C37 C50 C51 3.4(18) no . . . . C39 C37 C50 C55 -170(4) no . . . . C50 C37 C39 C38 -177(4) no . . . . C50 C37 C39 C42 5.2(19) no . . . . C50 C37 C39 C50 0.0(17) no . . . . C50 C37 C39 C51 -172(4) no . . . . C50 C37 C39 C54 8(2) no . . . . C48 C37 C50 C39 -179.0(18) no . . . . C48 C37 C50 C42 13(4) no . . . . C48 C37 C50 C48 0.0(8) no . . . . C48 C37 C50 C49 -4.6(11) no . . . . C48 C37 C50 C51 -175.5(13) no . . . . C48 C37 C50 C55 11(3) no . . . . C50 C37 C48 C35 -10(3) no . . . . C50 C37 C48 C47 -9(3) no . . . . C50 C37 C48 C50 0.0(8) no . . . . C48 C37 C51 C39 13(4) no . . . . C48 C37 C51 C40 6(6) no . . . . C48 C37 C51 C50 8(3) no . . . . C51 C37 C48 C35 -15(4) no . . . . C51 C37 C48 C47 -15(4) no . . . . C51 C37 C48 C50 -5.8(18) no . . . . C49 C37 C50 C39 -174(3) no . . . . C49 C37 C50 C42 17(5) no . . . . C49 C37 C50 C48 4.6(15) no . . . . C49 C37 C50 C49 0.0(13) no . . . . C49 C37 C50 C51 -171(3) no . . . . C49 C37 C50 C55 16(3) no . . . . C50 C37 C49 C39 3.4(14) no . . . . C50 C37 C49 C47 -16(4) no . . . . C50 C37 C49 C50 0.0(8) no . . . . C49 C37 C51 C39 21(5) no . . . . C49 C37 C51 C40 15(7) no . . . . C49 C37 C51 C50 16(4) no . . . . C51 C37 C49 C39 -8.8(18) no . . . . C51 C37 C49 C47 -29(6) no . . . . C51 C37 C49 C50 -12(3) no . . . . C50 C37 C51 C39 4.9(17) no . . . . C50 C37 C51 C40 -1(4) no . . . . C50 C37 C51 C50 0.0(11) no . . . . C51 C37 C50 C39 -3.4(12) no . . . . C51 C37 C50 C42 -172(4) no . . . . C51 C37 C50 C48 175.5(14) no . . . . C51 C37 C50 C49 171(2) no . . . . C51 C37 C50 C51 0.0(9) no . . . . C51 C37 C50 C55 -173(3) no . . . . C39 C38 C40 C39 0.0(9) no . . . . C39 C38 C40 C41 25(6) no . . . . C39 C38 C40 C51 -6.8(17) no . . . . C39 C38 C40 C52 165(3) no . . . . C40 C38 C39 C37 173(3) no . . . . C40 C38 C39 C40 0.0(12) no . . . . C40 C38 C39 C42 -10(4) no . . . . C40 C38 C39 C49 168(3) no . . . . C40 C38 C39 C54 -12(3) no . . . . C39 C38 C52 C40 -17(3) no . . . . C39 C38 C52 C41 0(3) no . . . . C39 C38 C52 C53 1(4) no . . . . C52 C38 C39 C37 -179(2) no . . . . C52 C38 C39 C40 7.8(13) no . . . . C52 C38 C39 C42 -2(4) no . . . . C52 C38 C39 C49 176(3) no . . . . C52 C38 C39 C54 -4(4) no . . . . C40 C38 C51 C39 -29(11) no . . . . C40 C38 C51 C40 0.0(12) no . . . . C40 C38 C51 C50 -25(12) no . . . . C40 C38 C51 C52 -5(3) no . . . . C51 C38 C40 C39 7(3) no . . . . C51 C38 C40 C41 32(7) no . . . . C51 C38 C40 C51 0.0(18) no . . . . C51 C38 C40 C52 172(4) no . . . . C40 C38 C52 C40 0(3) no . . . . C40 C38 C52 C41 18(3) no . . . . C40 C38 C52 C53 18(3) no . . . . C52 C38 C40 C39 -165(3) no . . . . C52 C38 C40 C41 -141(7) no . . . . C52 C38 C40 C51 -172(4) no . . . . C52 C38 C40 C52 0.0(18) no . . . . C51 C38 C52 C40 -11(5) no . . . . C51 C38 C52 C41 7(6) no . . . . C51 C38 C52 C53 8(6) no . . . . C52 C38 C51 C39 -24(13) no . . . . C52 C38 C51 C40 5(3) no . . . . C52 C38 C51 C50 -20(13) no . . . . C52 C38 C51 C52 0.0(13) no . . . . C37 C39 C42 N6 178.9(14) no . . . . C37 C39 C42 N8 177.1(14) no . . . . C37 C39 C42 C43 1(3) no . . . . C37 C39 C42 C47 -1.5(15) no . . . . C37 C39 C42 C54 170(3) no . . . . C37 C39 C42 C55 7(4) no . . . . C37 C39 C50 C37 0.0(11) no . . . . C37 C39 C50 C42 173(3) no . . . . C37 C39 C50 C48 -1(3) no . . . . C37 C39 C50 C49 -3.5(17) no . . . . C37 C39 C50 C54 171(2) no . . . . C37 C39 C50 C55 167(4) no . . . . C37 C39 C51 C37 0.0(10) no . . . . C37 C39 C51 C38 -162(8) no . . . . C37 C39 C51 C40 177.2(18) no . . . . C37 C39 C51 C52 -176.2(17) no . . . . C37 C39 C54 N6 -173(3) no . . . . C37 C39 C54 N8 179.8(16) no . . . . C37 C39 C54 C41 -179.6(16) no . . . . C37 C39 C54 C42 -11(3) no . . . . C37 C39 C54 C50 -7.6(12) no . . . . C37 C39 C54 C55 -3(3) no . . . . C38 C39 C40 C38 0.0(19) no . . . . C38 C39 C40 C41 -167(3) no . . . . C38 C39 C40 C51 8(3) no . . . . C38 C39 C40 C53 -165(3) no . . . . C38 C39 C42 N6 1(3) no . . . . C38 C39 C42 N8 -0(3) no . . . . C38 C39 C42 C43 -176(2) no . . . . C38 C39 C42 C47 -179(2) no . . . . C38 C39 C42 C54 -7(3) no . . . . C38 C39 C42 C55 -170(3) no . . . . C38 C39 C49 C36 -177(3) no . . . . C38 C39 C49 C37 14(4) no . . . . C38 C39 C49 C47 179(3) no . . . . C38 C39 C49 C48 179(4) no . . . . C38 C39 C54 N6 11(4) no . . . . C38 C39 C54 N8 5(3) no . . . . C38 C39 C54 C41 5(2) no . . . . C38 C39 C54 C42 174(3) no . . . . C38 C39 C54 C50 177(3) no . . . . C38 C39 C54 C55 -178.6(17) no . . . . C40 C39 C42 N6 -3.8(15) no . . . . C40 C39 C42 N8 -5.6(12) no . . . . C40 C39 C42 C43 178.4(19) no . . . . C40 C39 C42 C47 175.8(11) no . . . . C40 C39 C42 C54 -12.6(19) no . . . . C40 C39 C42 C55 -175(3) no . . . . C42 C39 C40 C38 172.6(17) no . . . . C42 C39 C40 C41 5.4(16) no . . . . C42 C39 C40 C51 -179(3) no . . . . C42 C39 C40 C53 7.4(19) no . . . . C40 C39 C50 C37 173(4) no . . . . C40 C39 C50 C42 -15(6) no . . . . C40 C39 C50 C48 171.3(18) no . . . . C40 C39 C50 C49 169(3) no . . . . C40 C39 C50 C54 -16(5) no . . . . C40 C39 C50 C55 -20(7) no . . . . C50 C39 C40 C38 -177(5) no . . . . C50 C39 C40 C41 16(5) no . . . . C50 C39 C40 C51 -169(6) no . . . . C50 C39 C40 C53 18(5) no . . . . C40 C39 C51 C37 -177.2(17) no . . . . C40 C39 C51 C38 21(7) no . . . . C40 C39 C51 C40 0.0(10) no . . . . C40 C39 C51 C52 6.5(11) no . . . . C51 C39 C40 C38 -8(3) no . . . . C51 C39 C40 C41 -175(4) no . . . . C51 C39 C40 C51 0(3) no . . . . C51 C39 C40 C53 -173(4) no . . . . C40 C39 C54 N6 5(3) no . . . . C40 C39 C54 N8 -1.9(18) no . . . . C40 C39 C54 C41 -1.3(11) no . . . . C40 C39 C54 C42 168(3) no . . . . C40 C39 C54 C50 171(3) no . . . . C40 C39 C54 C55 175.0(15) no . . . . C54 C39 C40 C38 168.9(18) no . . . . C54 C39 C40 C41 1.7(15) no . . . . C54 C39 C40 C51 177(3) no . . . . C54 C39 C40 C53 3.7(18) no . . . . C42 C39 C49 C36 1(2) no . . . . C42 C39 C49 C37 -168(2) no . . . . C42 C39 C49 C47 -2.1(10) no . . . . C42 C39 C49 C48 -3(4) no . . . . C49 C39 C42 N6 -177.5(11) no . . . . C49 C39 C42 N8 -179.2(10) no . . . . C49 C39 C42 C43 5(3) no . . . . C49 C39 C42 C47 2.1(10) no . . . . C49 C39 C42 C54 174(2) no . . . . C49 C39 C42 C55 11(3) no . . . . C42 C39 C50 C37 -173(3) no . . . . C42 C39 C50 C42 0.0(8) no . . . . C42 C39 C50 C48 -174(5) no . . . . C42 C39 C50 C49 -176(4) no . . . . C42 C39 C50 C54 -1.3(13) no . . . . C42 C39 C50 C55 -5.2(15) no . . . . C50 C39 C42 N6 -175(3) no . . . . C50 C39 C42 N8 -177(3) no . . . . C50 C39 C42 C43 7(4) no . . . . C50 C39 C42 C47 4(3) no . . . . C50 C39 C42 C54 176(4) no . . . . C50 C39 C42 C55 13(4) no . . . . C42 C39 C51 C37 -176(7) no . . . . C42 C39 C51 C38 22(13) no . . . . C42 C39 C51 C40 1(6) no . . . . C42 C39 C51 C52 8(7) no . . . . C51 C39 C42 N6 -5(5) no . . . . C51 C39 C42 N8 -7(5) no . . . . C51 C39 C42 C43 177(5) no . . . . C51 C39 C42 C47 175(5) no . . . . C51 C39 C42 C54 -14(5) no . . . . C51 C39 C42 C55 -176(5) no . . . . C49 C39 C50 C37 3.5(16) no . . . . C49 C39 C50 C42 176(4) no . . . . C49 C39 C50 C48 2.2(16) no . . . . C49 C39 C50 C49 0.0(9) no . . . . C49 C39 C50 C54 175(3) no . . . . C49 C39 C50 C55 171(5) no . . . . C50 C39 C49 C36 -1(4) no . . . . C50 C39 C49 C37 -170(4) no . . . . C50 C39 C49 C47 -5(3) no . . . . C50 C39 C49 C48 -6(5) no . . . . C49 C39 C51 C37 -6.1(14) no . . . . C49 C39 C51 C38 -168(7) no . . . . C49 C39 C51 C40 171(2) no . . . . C49 C39 C51 C52 177.7(16) no . . . . C51 C39 C49 C36 -173(4) no . . . . C51 C39 C49 C37 18(4) no . . . . C51 C39 C49 C47 -176(4) no . . . . C51 C39 C49 C48 -177(5) no . . . . C49 C39 C54 N6 -169(3) no . . . . C49 C39 C54 N8 -175.7(13) no . . . . C49 C39 C54 C41 -175.1(10) no . . . . C49 C39 C54 C42 -6(3) no . . . . C49 C39 C54 C50 -3.1(11) no . . . . C49 C39 C54 C55 1.2(18) no . . . . C54 C39 C49 C36 3(3) no . . . . C54 C39 C49 C37 -166(3) no . . . . C54 C39 C49 C47 -0.3(14) no . . . . C54 C39 C49 C48 -1(4) no . . . . C50 C39 C54 N6 -166(4) no . . . . C50 C39 C54 N8 -173(3) no . . . . C50 C39 C54 C41 -172(3) no . . . . C50 C39 C54 C42 -3(3) no . . . . C50 C39 C54 C50 0.0(16) no . . . . C50 C39 C54 C55 4(3) no . . . . C54 C39 C50 C37 -171.3(19) no . . . . C54 C39 C50 C42 1.3(13) no . . . . C54 C39 C50 C48 -173(5) no . . . . C54 C39 C50 C49 -175(3) no . . . . C54 C39 C50 C54 0.0(8) no . . . . C54 C39 C50 C55 -4(3) no . . . . C51 C39 C54 N6 7(6) no . . . . C51 C39 C54 N8 1(5) no . . . . C51 C39 C54 C41 1(4) no . . . . C51 C39 C54 C42 170(4) no . . . . C51 C39 C54 C50 173(5) no . . . . C51 C39 C54 C55 177(4) no . . . . C54 C39 C51 C37 179(5) no . . . . C54 C39 C51 C38 17(11) no . . . . C54 C39 C51 C40 -4(5) no . . . . C54 C39 C51 C52 3(5) no . . . . C38 C40 C41 N6 -25(6) no . . . . C38 C40 C41 N8 -21(7) no . . . . C38 C40 C41 C52 145(7) no . . . . C38 C40 C41 C53 155(5) no . . . . C38 C40 C41 C54 -20(6) no . . . . C38 C40 C51 C37 171(6) no . . . . C38 C40 C51 C38 0(3) no . . . . C38 C40 C51 C39 166(5) no . . . . C38 C40 C51 C50 170(5) no . . . . C38 C40 C52 C38 0.0(14) no . . . . C38 C40 C52 C41 -161(3) no . . . . C38 C40 C52 C51 -6(3) no . . . . C38 C40 C52 C53 -164(3) no . . . . C39 C40 C41 N6 -6(2) no . . . . C39 C40 C41 N8 -2(3) no . . . . C39 C40 C41 C52 164(3) no . . . . C39 C40 C41 C53 174(3) no . . . . C39 C40 C41 C54 -1.4(12) no . . . . C39 C40 C51 C37 4(3) no . . . . C39 C40 C51 C38 -166(5) no . . . . C39 C40 C51 C39 0.0(18) no . . . . C39 C40 C51 C50 4(2) no . . . . C39 C40 C53 N6 -6(2) no . . . . C39 C40 C53 N8 -4(3) no . . . . C39 C40 C53 C41 -6(4) no . . . . C39 C40 C53 C52 163(3) no . . . . C41 C40 C51 C37 10(6) no . . . . C41 C40 C51 C38 -161(3) no . . . . C41 C40 C51 C39 5(4) no . . . . C41 C40 C51 C50 9(4) no . . . . C51 C40 C41 N6 -8(3) no . . . . C51 C40 C41 N8 -4(4) no . . . . C51 C40 C41 C52 162(4) no . . . . C51 C40 C41 C53 172(3) no . . . . C51 C40 C41 C54 -4(3) no . . . . C41 C40 C52 C38 161(3) no . . . . C41 C40 C52 C41 0.0(8) no . . . . C41 C40 C52 C51 155(5) no . . . . C41 C40 C52 C53 -3.4(11) no . . . . C52 C40 C41 N6 -170(3) no . . . . C52 C40 C41 N8 -166(3) no . . . . C52 C40 C41 C52 0.0(19) no . . . . C52 C40 C41 C53 10(4) no . . . . C52 C40 C41 C54 -165(3) no . . . . C51 C40 C52 C38 6(3) no . . . . C51 C40 C52 C41 -155(5) no . . . . C51 C40 C52 C51 0.0(13) no . . . . C51 C40 C52 C53 -158(4) no . . . . C52 C40 C51 C37 159(5) no . . . . C52 C40 C51 C38 -11(5) no . . . . C52 C40 C51 C39 155(5) no . . . . C52 C40 C51 C50 158(4) no . . . . C51 C40 C53 N6 -10(4) no . . . . C51 C40 C53 N8 -8(4) no . . . . C51 C40 C53 C41 -10(5) no . . . . C51 C40 C53 C52 159(5) no . . . . C53 C40 C51 C37 14(7) no . . . . C53 C40 C51 C38 -157(4) no . . . . C53 C40 C51 C39 9(5) no . . . . C53 C40 C51 C50 13(5) no . . . . C52 C40 C53 N6 -169(3) no . . . . C52 C40 C53 N8 -167(3) no . . . . C52 C40 C53 C41 -169(5) no . . . . C52 C40 C53 C52 -0.0(19) no . . . . C53 C40 C52 C38 164(3) no . . . . C53 C40 C52 C41 3.4(13) no . . . . C53 C40 C52 C51 158(4) no . . . . C53 C40 C52 C53 0.0(10) no . . . . N6 C41 C52 C38 3(4) no . . . . N6 C41 C52 C40 15(4) no . . . . N6 C41 C52 C51 5(3) no . . . . N6 C41 C53 N6 0.0(9) no . . . . N6 C41 C53 N8 3.9(12) no . . . . N6 C41 C53 C40 -180(6) no . . . . N6 C41 C53 C52 176(5) no . . . . N6 C41 C54 N6 0.0(10) no . . . . N6 C41 C54 N8 -6.1(12) no . . . . N6 C41 C54 C39 175.0(18) no . . . . N6 C41 C54 C42 16(4) no . . . . N6 C41 C54 C50 171(3) no . . . . N6 C41 C54 C55 1(3) no . . . . N8 C41 C52 C38 12(5) no . . . . N8 C41 C52 C40 24(5) no . . . . N8 C41 C52 C51 14(5) no . . . . N8 C41 C53 N6 -3.9(14) no . . . . N8 C41 C53 N8 0.0(11) no . . . . N8 C41 C53 C40 176(6) no . . . . N8 C41 C53 C52 172(4) no . . . . N8 C41 C54 N6 6.1(14) no . . . . N8 C41 C54 N8 0.0(13) no . . . . N8 C41 C54 C39 -179(2) no . . . . N8 C41 C54 C42 22(4) no . . . . N8 C41 C54 C50 177(3) no . . . . N8 C41 C54 C55 7(3) no . . . . C40 C41 C52 C38 -12(2) no . . . . C40 C41 C52 C40 0.0(18) no . . . . C40 C41 C52 C51 -10(2) no . . . . C40 C41 C53 N6 180(6) no . . . . C40 C41 C53 N8 -176(6) no . . . . C40 C41 C53 C40 0.0(9) no . . . . C40 C41 C53 C52 -4.5(19) no . . . . C40 C41 C54 N6 -173.4(17) no . . . . C40 C41 C54 N8 -180(2) no . . . . C40 C41 C54 C39 1.6(13) no . . . . C40 C41 C54 C42 -158(4) no . . . . C40 C41 C54 C50 -2.7(18) no . . . . C40 C41 C54 C55 -172(3) no . . . . C52 C41 C53 N6 -176(5) no . . . . C52 C41 C53 N8 -172(4) no . . . . C52 C41 C53 C40 4.5(19) no . . . . C52 C41 C53 C52 -0.0(9) no . . . . C53 C41 C52 C38 178(4) no . . . . C53 C41 C52 C40 -170(4) no . . . . C53 C41 C52 C51 180(4) no . . . . C52 C41 C54 N6 -180.0(17) no . . . . C52 C41 C54 N8 174(3) no . . . . C52 C41 C54 C39 -4.9(16) no . . . . C52 C41 C54 C42 -164(4) no . . . . C52 C41 C54 C50 -9(2) no . . . . C52 C41 C54 C55 -179(3) no . . . . C54 C41 C52 C38 3.2(18) no . . . . C54 C41 C52 C40 15(2) no . . . . C54 C41 C52 C51 4.8(13) no . . . . N6 C42 C43 N5 -4(3) no . . . . N6 C42 C43 N7 -6(2) no . . . . N6 C42 C43 C32 -4(4) no . . . . N6 C42 C43 C35 176.0(14) no . . . . N6 C42 C43 C47 178.6(14) no . . . . N6 C42 C47 C35 3(6) no . . . . N6 C42 C47 C36 171(4) no . . . . N6 C42 C47 C43 -3(4) no . . . . N6 C42 C47 C46 -1(6) no . . . . N6 C42 C47 C48 176(4) no . . . . N6 C42 C47 C49 177(4) no . . . . N6 C42 C47 C55 -10(4) no . . . . N6 C42 C50 C37 173(3) no . . . . N6 C42 C50 C39 5(3) no . . . . N6 C42 C50 C48 -178.2(14) no . . . . N6 C42 C50 C49 -178.0(14) no . . . . N6 C42 C50 C51 2(3) no . . . . N6 C42 C50 C54 8.5(10) no . . . . N6 C42 C50 C55 176(4) no . . . . N6 C42 C54 N6 0.0(8) no . . . . N6 C42 C54 N8 -0.0(12) no . . . . N6 C42 C54 C39 -169(3) no . . . . N6 C42 C54 C41 -12(4) no . . . . N6 C42 C54 C50 -171(2) no . . . . N6 C42 C55 N5 5(4) no . . . . N6 C42 C55 N6 0.0(8) no . . . . N6 C42 C55 N7 2(4) no . . . . N6 C42 C55 C35 170.2(18) no . . . . N6 C42 C55 C47 175.7(14) no . . . . N6 C42 C55 C50 -175(4) no . . . . N7 C42 C43 N5 2.5(9) no . . . . N7 C42 C43 N7 0.0(8) no . . . . N7 C42 C43 C32 2.6(15) no . . . . N7 C42 C43 C35 -178(3) no . . . . N7 C42 C43 C47 -175.0(19) no . . . . N7 C42 C47 C35 10(3) no . . . . N7 C42 C47 C36 177.7(17) no . . . . N7 C42 C47 C43 3.0(7) no . . . . N7 C42 C47 C46 5(2) no . . . . N7 C42 C47 C48 -177.2(11) no . . . . N7 C42 C47 C49 -176.8(9) no . . . . N7 C42 C47 C55 -3.8(12) no . . . . N7 C42 C50 C37 2(7) no . . . . N7 C42 C50 C39 -166(4) no . . . . N7 C42 C50 C48 11(5) no . . . . N7 C42 C50 C49 11(5) no . . . . N7 C42 C50 C51 -169(4) no . . . . N7 C42 C50 C54 -163(5) no . . . . N7 C42 C50 C55 4(3) no . . . . N7 C42 C54 N6 -18(4) no . . . . N7 C42 C54 N8 -18(5) no . . . . N7 C42 C54 C39 172.5(16) no . . . . N7 C42 C54 C41 -31(7) no . . . . N7 C42 C54 C50 171(3) no . . . . N7 C42 C55 N5 3.5(9) no . . . . N7 C42 C55 N6 -2(4) no . . . . N7 C42 C55 N7 0.0(8) no . . . . N7 C42 C55 C35 168(5) no . . . . N7 C42 C55 C47 174(4) no . . . . N7 C42 C55 C50 -177.3(14) no . . . . N8 C42 C43 N5 -1(3) no . . . . N8 C42 C43 N7 -4(3) no . . . . N8 C42 C43 C32 -1(4) no . . . . N8 C42 C43 C35 178.7(13) no . . . . N8 C42 C43 C47 -178.7(14) no . . . . N8 C42 C50 C37 170(3) no . . . . N8 C42 C50 C39 3(3) no . . . . N8 C42 C50 C48 179.6(9) no . . . . N8 C42 C50 C49 179.8(11) no . . . . N8 C42 C50 C51 -0.2(19) no . . . . N8 C42 C50 C54 6.3(9) no . . . . N8 C42 C50 C55 173(3) no . . . . N8 C42 C54 N6 0.0(11) no . . . . N8 C42 C54 N8 -0.0(7) no . . . . N8 C42 C54 C39 -169(4) no . . . . N8 C42 C54 C41 -12(3) no . . . . N8 C42 C54 C50 -171(3) no . . . . N8 C42 C55 N5 10(5) no . . . . N8 C42 C55 N6 4.2(9) no . . . . N8 C42 C55 N7 6(4) no . . . . N8 C42 C55 C35 174.4(15) no . . . . N8 C42 C55 C47 179.9(14) no . . . . N8 C42 C55 C50 -171(4) no . . . . C39 C42 C43 N5 173.6(18) no . . . . C39 C42 C43 N7 171(2) no . . . . C39 C42 C43 C32 173.8(17) no . . . . C39 C42 C43 C35 -6(4) no . . . . C39 C42 C43 C47 -4(3) no . . . . C39 C42 C47 C35 -176(3) no . . . . C39 C42 C47 C36 -8(2) no . . . . C39 C42 C47 C43 177.6(14) no . . . . C39 C42 C47 C46 179.8(18) no . . . . C39 C42 C47 C48 -2.5(13) no . . . . C39 C42 C47 C49 -2.2(10) no . . . . C39 C42 C47 C55 171(3) no . . . . C39 C42 C54 N6 169(3) no . . . . C39 C42 C54 N8 169(4) no . . . . C39 C42 C54 C39 0.0(9) no . . . . C39 C42 C54 C41 157(6) no . . . . C39 C42 C54 C50 -1.5(14) no . . . . C39 C42 C55 N5 175.6(16) no . . . . C39 C42 C55 N6 170(5) no . . . . C39 C42 C55 N7 172.0(19) no . . . . C39 C42 C55 C35 -20(6) no . . . . C39 C42 C55 C47 -14(5) no . . . . C39 C42 C55 C50 -5.3(15) no . . . . C43 C42 C47 C35 7(3) no . . . . C43 C42 C47 C36 175(3) no . . . . C43 C42 C47 C43 0.0(10) no . . . . C43 C42 C47 C46 2.2(19) no . . . . C43 C42 C47 C48 179.8(18) no . . . . C43 C42 C47 C49 -179.8(16) no . . . . C43 C42 C47 C55 -6.8(14) no . . . . C47 C42 C43 N5 178(2) no . . . . C47 C42 C43 N7 175.0(19) no . . . . C47 C42 C43 C32 178(3) no . . . . C47 C42 C43 C35 -2.6(10) no . . . . C47 C42 C43 C47 0.0(8) no . . . . C43 C42 C50 C37 -8(4) no . . . . C43 C42 C50 C39 -175.0(19) no . . . . C43 C42 C50 C48 1.5(19) no . . . . C43 C42 C50 C49 2(3) no . . . . C43 C42 C50 C51 -178.3(14) no . . . . C43 C42 C50 C54 -172(3) no . . . . C43 C42 C50 C55 -4.9(10) no . . . . C50 C42 C43 N5 176.5(14) no . . . . C50 C42 C43 N7 174.0(15) no . . . . C50 C42 C43 C32 176.6(17) no . . . . C50 C42 C43 C35 -4(3) no . . . . C50 C42 C43 C47 -1(2) no . . . . C47 C42 C50 C37 -8(3) no . . . . C47 C42 C50 C39 -176(2) no . . . . C47 C42 C50 C48 0.8(9) no . . . . C47 C42 C50 C49 0.9(14) no . . . . C47 C42 C50 C51 -179.0(14) no . . . . C47 C42 C50 C54 -172.5(19) no . . . . C47 C42 C50 C55 -5.5(16) no . . . . C50 C42 C47 C35 -174(3) no . . . . C50 C42 C47 C36 -6.1(19) no . . . . C50 C42 C47 C43 179.1(15) no . . . . C50 C42 C47 C46 -179(2) no . . . . C50 C42 C47 C48 -1.0(12) no . . . . C50 C42 C47 C49 -0.7(10) no . . . . C50 C42 C47 C55 172(3) no . . . . C47 C42 C54 N6 -175(4) no . . . . C47 C42 C54 N8 -175(3) no . . . . C47 C42 C54 C39 16(6) no . . . . C47 C42 C54 C41 172.4(17) no . . . . C47 C42 C54 C50 14(5) no . . . . C54 C42 C47 C35 172(5) no . . . . C54 C42 C47 C36 -19(6) no . . . . C54 C42 C47 C43 166(5) no . . . . C54 C42 C47 C46 168(4) no . . . . C54 C42 C47 C48 -14(5) no . . . . C54 C42 C47 C49 -14(5) no . . . . C54 C42 C47 C55 159(6) no . . . . C47 C42 C55 N5 -170(4) no . . . . C47 C42 C55 N6 -175.7(15) no . . . . C47 C42 C55 N7 -174(4) no . . . . C47 C42 C55 C35 -5.5(14) no . . . . C47 C42 C55 C47 -0.0(9) no . . . . C47 C42 C55 C50 9(4) no . . . . C55 C42 C47 C35 13(4) no . . . . C55 C42 C47 C36 -178(3) no . . . . C55 C42 C47 C43 7(2) no . . . . C55 C42 C47 C46 9(3) no . . . . C55 C42 C47 C48 -173(3) no . . . . C55 C42 C47 C49 -173(3) no . . . . C55 C42 C47 C55 0.0(19) no . . . . C50 C42 C54 N6 171(2) no . . . . C50 C42 C54 N8 171(3) no . . . . C50 C42 C54 C39 1.5(14) no . . . . C50 C42 C54 C41 158(5) no . . . . C50 C42 C54 C50 0.0(7) no . . . . C54 C42 C50 C37 164(4) no . . . . C54 C42 C50 C39 -3(3) no . . . . C54 C42 C50 C48 173(3) no . . . . C54 C42 C50 C49 173(3) no . . . . C54 C42 C50 C51 -6(3) no . . . . C54 C42 C50 C54 0.0(17) no . . . . C54 C42 C50 C55 167(4) no . . . . C50 C42 C55 N5 -179.2(15) no . . . . C50 C42 C55 N6 175(4) no . . . . C50 C42 C55 N7 177.3(15) no . . . . C50 C42 C55 C35 -14(5) no . . . . C50 C42 C55 C47 -9(4) no . . . . C50 C42 C55 C50 0.0(9) no . . . . C55 C42 C50 C37 -3(5) no . . . . C55 C42 C50 C39 -170(3) no . . . . C55 C42 C50 C48 6(3) no . . . . C55 C42 C50 C49 6(3) no . . . . C55 C42 C50 C51 -173(3) no . . . . C55 C42 C50 C54 -167(4) no . . . . C55 C42 C50 C55 -0.0(14) no . . . . N5 C43 C47 C35 9(4) no . . . . N5 C43 C47 C42 -176(4) no . . . . N5 C43 C47 C46 6(4) no . . . . N5 C43 C47 C48 -176(3) no . . . . N5 C43 C47 C49 -176(3) no . . . . N5 C43 C47 C55 -170(5) no . . . . N5 C43 C55 N5 0.0(7) no . . . . N5 C43 C55 N6 -16(5) no . . . . N5 C43 C55 N7 0.1(11) no . . . . N5 C43 C55 C35 174(4) no . . . . N5 C43 C55 C47 174(3) no . . . . N5 C43 C55 C50 -175(3) no . . . . N7 C43 C55 N5 -0.1(11) no . . . . N7 C43 C55 N6 -16(4) no . . . . N7 C43 C55 N7 0.0(8) no . . . . N7 C43 C55 C35 173(3) no . . . . N7 C43 C55 C47 174.0(19) no . . . . N7 C43 C55 C50 -175(3) no . . . . C32 C43 C47 C35 6(3) no . . . . C32 C43 C47 C42 -178(2) no . . . . C32 C43 C47 C46 2.9(19) no . . . . C32 C43 C47 C48 -178.7(18) no . . . . C32 C43 C47 C49 -178.2(11) no . . . . C32 C43 C47 C55 -173(3) no . . . . C32 C43 C55 N5 -6(3) no . . . . C32 C43 C55 N6 -22(7) no . . . . C32 C43 C55 N7 -6(4) no . . . . C32 C43 C55 C35 168(6) no . . . . C32 C43 C55 C47 168(5) no . . . . C32 C43 C55 C50 179.1(16) no . . . . C35 C43 C47 C35 0.0(15) no . . . . C35 C43 C47 C42 175(3) no . . . . C35 C43 C47 C46 -3.4(16) no . . . . C35 C43 C47 C48 175(4) no . . . . C35 C43 C47 C49 176(3) no . . . . C35 C43 C47 C55 -179(3) no . . . . C35 C43 C55 N5 -174(4) no . . . . C35 C43 C55 N6 170.7(16) no . . . . C35 C43 C55 N7 -173(3) no . . . . C35 C43 C55 C35 0.0(8) no . . . . C35 C43 C55 C47 0.5(14) no . . . . C35 C43 C55 C50 11(6) no . . . . C42 C43 C47 C35 -175.3(17) no . . . . C42 C43 C47 C42 0.0(7) no . . . . C42 C43 C47 C46 -178.7(12) no . . . . C42 C43 C47 C48 -0(3) no . . . . C42 C43 C47 C49 0.2(19) no . . . . C42 C43 C47 C55 5.7(11) no . . . . C47 C43 C55 N5 -174(3) no . . . . C47 C43 C55 N6 170(3) no . . . . C47 C43 C55 N7 -174(2) no . . . . C47 C43 C55 C35 -0.5(14) no . . . . C47 C43 C55 C47 0.0(8) no . . . . C47 C43 C55 C50 11(5) no . . . . C55 C43 C47 C35 179(3) no . . . . C55 C43 C47 C42 -5.7(16) no . . . . C55 C43 C47 C46 176(3) no . . . . C55 C43 C47 C48 -6(4) no . . . . C55 C43 C47 C49 -5(3) no . . . . C55 C43 C47 C55 0.0(14) no . . . . N5 C44 C45 C32 2.5(12) no . . . . N5 C44 C45 C33 -178(2) no . . . . N5 C44 C45 C35 -1.7(19) no . . . . N5 C44 C45 C46 0(4) no . . . . N7 C44 C45 C32 1.6(14) no . . . . N7 C44 C45 C33 -178.7(19) no . . . . N7 C44 C45 C35 -2.6(17) no . . . . N7 C44 C45 C46 -1(3) no . . . . C32 C44 C45 C32 0.0(18) no . . . . C32 C44 C45 C33 180(4) no . . . . C32 C44 C45 C35 -4(3) no . . . . C32 C44 C45 C46 -2(4) no . . . . C33 C44 C45 C32 -180(4) no . . . . C33 C44 C45 C33 0(3) no . . . . C33 C44 C45 C35 176(4) no . . . . C33 C44 C45 C46 178(5) no . . . . C32 C45 C46 C34 -174(3) no . . . . C32 C45 C46 C35 -5(3) no . . . . C32 C45 C46 C36 -7(5) no . . . . C32 C45 C46 C47 -2(3) no . . . . C33 C45 C46 C34 4(6) no . . . . C33 C45 C46 C35 173(6) no . . . . C33 C45 C46 C36 171(5) no . . . . C33 C45 C46 C47 176(6) no . . . . C34 C45 C46 C34 0(4) no . . . . C34 C45 C46 C35 168(5) no . . . . C34 C45 C46 C36 167(6) no . . . . C34 C45 C46 C47 172(5) no . . . . C35 C45 C46 C34 -168(4) no . . . . C35 C45 C46 C35 0.0(14) no . . . . C35 C45 C46 C36 -2(3) no . . . . C35 C45 C46 C47 3.1(15) no . . . . C44 C45 C46 C34 -173(4) no . . . . C44 C45 C46 C35 -4(4) no . . . . C44 C45 C46 C36 -6(6) no . . . . C44 C45 C46 C47 -1(4) no . . . . C33 C46 C47 C36 -175.4(15) no . . . . C33 C46 C47 C42 -1(4) no . . . . C33 C46 C47 C43 0(2) no . . . . C33 C46 C47 C48 -178.7(14) no . . . . C33 C46 C47 C49 -178.5(15) no . . . . C33 C46 C47 C55 2(3) no . . . . C34 C46 C47 C36 -167(6) no . . . . C34 C46 C47 C42 7(7) no . . . . C34 C46 C47 C43 8(6) no . . . . C34 C46 C47 C48 -171(6) no . . . . C34 C46 C47 C49 -170(5) no . . . . C34 C46 C47 C55 11(7) no . . . . C36 C46 C47 C36 -0.0(11) no . . . . C36 C46 C47 C42 174(3) no . . . . C36 C46 C47 C43 176(2) no . . . . C36 C46 C47 C48 -3.3(12) no . . . . C36 C46 C47 C49 -3.1(15) no . . . . C36 C46 C47 C55 178(3) no . . . . C45 C46 C47 C36 -176.4(17) no . . . . C45 C46 C47 C42 -2(4) no . . . . C45 C46 C47 C43 -1(2) no . . . . C45 C46 C47 C48 -179.7(16) no . . . . C45 C46 C47 C49 -179.5(17) no . . . . C45 C46 C47 C55 1(3) no . . . . C35 C47 C48 C36 2(4) no . . . . C35 C47 C48 C37 -180(3) no . . . . C35 C47 C48 C49 175(4) no . . . . C35 C47 C48 C50 175(4) no . . . . C35 C47 C49 C36 -2(4) no . . . . C35 C47 C49 C37 -175(5) no . . . . C35 C47 C49 C39 174(5) no . . . . C35 C47 C49 C48 -7(5) no . . . . C35 C47 C49 C50 172(5) no . . . . C35 C47 C55 N5 3(3) no . . . . C35 C47 C55 N6 -163(4) no . . . . C35 C47 C55 N7 4(3) no . . . . C35 C47 C55 C35 0.0(16) no . . . . C35 C47 C55 C42 -170(3) no . . . . C35 C47 C55 C43 -1(3) no . . . . C35 C47 C55 C50 -175(3) no . . . . C35 C47 C55 C54 -175(3) no . . . . C36 C47 C48 C36 0(2) no . . . . C36 C47 C48 C37 178(4) no . . . . C36 C47 C48 C49 173(4) no . . . . C36 C47 C48 C50 172(3) no . . . . C36 C47 C49 C36 0.0(14) no . . . . C36 C47 C49 C37 -172(4) no . . . . C36 C47 C49 C39 176.0(19) no . . . . C36 C47 C49 C48 -4.8(19) no . . . . C36 C47 C49 C50 175(2) no . . . . C36 C47 C55 N5 175(4) no . . . . C36 C47 C55 N6 9(7) no . . . . C36 C47 C55 N7 176(3) no . . . . C36 C47 C55 C35 172(6) no . . . . C36 C47 C55 C42 2(5) no . . . . C36 C47 C55 C43 171(4) no . . . . C36 C47 C55 C50 -3(4) no . . . . C36 C47 C55 C54 -3(5) no . . . . C42 C47 C48 C36 -171.7(17) no . . . . C42 C47 C48 C37 6.5(18) no . . . . C42 C47 C48 C49 1(3) no . . . . C42 C47 C48 C50 0.7(9) no . . . . C42 C47 C49 C36 -174.0(14) no . . . . C42 C47 C49 C37 14(3) no . . . . C42 C47 C49 C39 2.0(9) no . . . . C42 C47 C49 C48 -179(3) no . . . . C42 C47 C49 C50 0.6(9) no . . . . C42 C47 C55 N5 173(3) no . . . . C42 C47 C55 N6 7(3) no . . . . C42 C47 C55 N7 174(4) no . . . . C42 C47 C55 C35 170(3) no . . . . C42 C47 C55 C42 0.0(15) no . . . . C42 C47 C55 C43 169(4) no . . . . C42 C47 C55 C50 -5(2) no . . . . C42 C47 C55 C54 -5.5(16) no . . . . C43 C47 C48 C36 -171(3) no . . . . C43 C47 C48 C37 7(4) no . . . . C43 C47 C48 C49 1(5) no . . . . C43 C47 C48 C50 1(3) no . . . . C43 C47 C49 C36 -174(3) no . . . . C43 C47 C49 C37 13(4) no . . . . C43 C47 C49 C39 2(2) no . . . . C43 C47 C49 C48 -179(3) no . . . . C43 C47 C49 C50 0.5(19) no . . . . C43 C47 C55 N5 4.1(18) no . . . . C43 C47 C55 N6 -162(5) no . . . . C43 C47 C55 N7 5.5(18) no . . . . C43 C47 C55 C35 1(3) no . . . . C43 C47 C55 C42 -169(4) no . . . . C43 C47 C55 C43 0.0(16) no . . . . C43 C47 C55 C50 -174(3) no . . . . C43 C47 C55 C54 -174(3) no . . . . C46 C47 C48 C36 7(2) no . . . . C46 C47 C48 C37 -175.2(15) no . . . . C46 C47 C48 C49 180(3) no . . . . C46 C47 C48 C50 179.1(16) no . . . . C46 C47 C49 C36 4.2(19) no . . . . C46 C47 C49 C37 -168(3) no . . . . C46 C47 C49 C39 -180(2) no . . . . C46 C47 C49 C48 -1(3) no . . . . C46 C47 C49 C50 179(2) no . . . . C46 C47 C55 N5 -1(2) no . . . . C46 C47 C55 N6 -167(3) no . . . . C46 C47 C55 N7 0(3) no . . . . C46 C47 C55 C35 -4.0(11) no . . . . C46 C47 C55 C42 -173.6(19) no . . . . C46 C47 C55 C43 -5(2) no . . . . C46 C47 C55 C50 -179.1(16) no . . . . C46 C47 C55 C54 -179.1(14) no . . . . C48 C47 C55 N5 -179.9(13) no . . . . C48 C47 C55 N6 14(5) no . . . . C48 C47 C55 N7 -178.5(14) no . . . . C48 C47 C55 C35 177(4) no . . . . C48 C47 C55 C42 7(3) no . . . . C48 C47 C55 C43 176(2) no . . . . C48 C47 C55 C50 1.9(15) no . . . . C48 C47 C55 C54 2(3) no . . . . C55 C47 C48 C36 -174(2) no . . . . C55 C47 C48 C37 4(3) no . . . . C55 C47 C48 C49 -2(4) no . . . . C55 C47 C48 C50 -1.9(16) no . . . . C49 C47 C55 N5 179.6(10) no . . . . C49 C47 C55 N6 14(5) no . . . . C49 C47 C55 N7 -179.0(12) no . . . . C49 C47 C55 C35 177(3) no . . . . C49 C47 C55 C42 7(3) no . . . . C49 C47 C55 C43 175.5(17) no . . . . C49 C47 C55 C50 1.4(10) no . . . . C49 C47 C55 C54 1.4(19) no . . . . C55 C47 C49 C36 -176.5(17) no . . . . C55 C47 C49 C37 11(3) no . . . . C55 C47 C49 C39 -0.5(14) no . . . . C55 C47 C49 C48 179(3) no . . . . C55 C47 C49 C50 -1.9(13) no . . . . C35 C48 C49 C39 3(7) no . . . . C35 C48 C49 C47 2.0(13) no . . . . C35 C48 C49 C50 1(6) no . . . . C35 C48 C50 C37 173.1(14) no . . . . C35 C48 C50 C39 175(3) no . . . . C35 C48 C50 C42 0.4(13) no . . . . C35 C48 C50 C51 -179.9(17) no . . . . C35 C48 C50 C54 3.9(18) no . . . . C35 C48 C50 C55 2.7(9) no . . . . C36 C48 C50 C37 180(4) no . . . . C36 C48 C50 C39 -178(4) no . . . . C36 C48 C50 C42 7(4) no . . . . C36 C48 C50 C51 -173(3) no . . . . C36 C48 C50 C54 11(4) no . . . . C36 C48 C50 C55 10(4) no . . . . C37 C48 C50 C37 0.0(14) no . . . . C37 C48 C50 C39 2(3) no . . . . C37 C48 C50 C42 -173(2) no . . . . C37 C48 C50 C51 7(2) no . . . . C37 C48 C50 C54 -169(3) no . . . . C37 C48 C50 C55 -170.4(19) no . . . . C47 C48 C49 C39 1(6) no . . . . C47 C48 C49 C47 0.0(9) no . . . . C47 C48 C49 C50 -1(5) no . . . . C47 C48 C50 C37 171.7(16) no . . . . C47 C48 C50 C39 173(3) no . . . . C47 C48 C50 C42 -1.0(13) no . . . . C47 C48 C50 C51 178.7(19) no . . . . C47 C48 C50 C54 2.4(18) no . . . . C47 C48 C50 C55 1.3(10) no . . . . C49 C48 C50 C37 -8(3) no . . . . C49 C48 C50 C39 -6(5) no . . . . C49 C48 C50 C42 180(4) no . . . . C49 C48 C50 C51 -1(4) no . . . . C49 C48 C50 C54 -177(4) no . . . . C49 C48 C50 C55 -178(4) no . . . . C50 C48 C49 C39 1.9(14) no . . . . C50 C48 C49 C47 1(5) no . . . . C50 C48 C49 C50 0.0(8) no . . . . C36 C49 C50 C37 172(3) no . . . . C36 C49 C50 C39 179(3) no . . . . C36 C49 C50 C42 3(3) no . . . . C36 C49 C50 C51 -177.3(15) no . . . . C36 C49 C50 C54 7(4) no . . . . C36 C49 C50 C55 5.1(19) no . . . . C37 C49 C50 C37 0(2) no . . . . C37 C49 C50 C39 7(3) no . . . . C37 C49 C50 C42 -169(3) no . . . . C37 C49 C50 C51 11(3) no . . . . C37 C49 C50 C54 -165(4) no . . . . C37 C49 C50 C55 -167(3) no . . . . C47 C49 C50 C37 168.1(18) no . . . . C47 C49 C50 C39 175(3) no . . . . C47 C49 C50 C42 -1.0(14) no . . . . C47 C49 C50 C51 179.0(15) no . . . . C47 C49 C50 C54 3(3) no . . . . C47 C49 C50 C55 1.4(9) no . . . . C48 C49 C50 C37 169(4) no . . . . C48 C49 C50 C39 176(4) no . . . . C48 C49 C50 C42 -1(4) no . . . . C48 C49 C50 C51 179(3) no . . . . C48 C49 C50 C54 4(5) no . . . . C48 C49 C50 C55 2(4) no . . . . C37 C50 C51 C37 0.0(11) no . . . . C37 C50 C51 C38 -162(8) no . . . . C37 C50 C51 C40 179.4(19) no . . . . C37 C50 C51 C52 -174.6(19) no . . . . C37 C50 C55 N6 175(2) no . . . . C37 C50 C55 N7 171(4) no . . . . C37 C50 C55 C35 -11(3) no . . . . C37 C50 C55 C42 178(3) no . . . . C37 C50 C55 C43 -20(5) no . . . . C37 C50 C55 C47 -10(2) no . . . . C37 C50 C55 C54 170(3) no . . . . C39 C50 C54 N8 12(4) no . . . . C39 C50 C54 C39 0.0(17) no . . . . C39 C50 C54 C41 9(3) no . . . . C39 C50 C54 C42 177(3) no . . . . C39 C50 C54 C55 -176(3) no . . . . C39 C50 C55 N6 10(4) no . . . . C39 C50 C55 N7 6(6) no . . . . C39 C50 C55 C35 -176(4) no . . . . C39 C50 C55 C42 13(4) no . . . . C39 C50 C55 C43 175(4) no . . . . C39 C50 C55 C47 -175(4) no . . . . C39 C50 C55 C54 5(4) no . . . . C42 C50 C51 C37 175(3) no . . . . C42 C50 C51 C38 12(9) no . . . . C42 C50 C51 C40 -6(3) no . . . . C42 C50 C51 C52 -0(3) no . . . . C42 C50 C54 N8 -165(5) no . . . . C42 C50 C54 C39 -177(3) no . . . . C42 C50 C54 C41 -168(3) no . . . . C42 C50 C54 C42 0.0(15) no . . . . C42 C50 C54 C55 6.5(17) no . . . . C42 C50 C55 N6 -3(3) no . . . . C42 C50 C55 N7 -7(4) no . . . . C42 C50 C55 C35 171(3) no . . . . C42 C50 C55 C42 -0(2) no . . . . C42 C50 C55 C43 162(5) no . . . . C42 C50 C55 C47 172(3) no . . . . C42 C50 C55 C54 -8(3) no . . . . C48 C50 C51 C37 -5.1(16) no . . . . C48 C50 C51 C38 -167(7) no . . . . C48 C50 C51 C40 174.3(16) no . . . . C48 C50 C51 C52 -179.7(15) no . . . . C48 C50 C54 N8 -173(3) no . . . . C48 C50 C54 C39 175(3) no . . . . C48 C50 C54 C41 -176.1(12) no . . . . C48 C50 C54 C42 -8(3) no . . . . C48 C50 C54 C55 -1.5(19) no . . . . C48 C50 C55 N6 -176.5(10) no . . . . C48 C50 C55 N7 180(4) no . . . . C48 C50 C55 C35 -3.0(10) no . . . . C48 C50 C55 C42 -173.6(19) no . . . . C48 C50 C55 C43 -11(4) no . . . . C48 C50 C55 C47 -1.3(9) no . . . . C48 C50 C55 C54 178.7(13) no . . . . C49 C50 C51 C37 -5.3(11) no . . . . C49 C50 C51 C38 -168(8) no . . . . C49 C50 C51 C40 174.1(16) no . . . . C49 C50 C51 C52 -180.0(15) no . . . . C49 C50 C54 N8 -175(3) no . . . . C49 C50 C54 C39 173(4) no . . . . C49 C50 C54 C41 -177(2) no . . . . C49 C50 C54 C42 -9(4) no . . . . C49 C50 C54 C55 -3(3) no . . . . C49 C50 C55 N6 -177.0(12) no . . . . C49 C50 C55 N7 179(4) no . . . . C49 C50 C55 C35 -3.6(13) no . . . . C49 C50 C55 C42 -174(2) no . . . . C49 C50 C55 C43 -12(4) no . . . . C49 C50 C55 C47 -1.8(12) no . . . . C49 C50 C55 C54 178.2(16) no . . . . C51 C50 C54 N8 9(4) no . . . . C51 C50 C54 C39 -2.8(11) no . . . . C51 C50 C54 C41 6.3(19) no . . . . C51 C50 C54 C42 174.4(19) no . . . . C51 C50 C54 C55 -179.1(14) no . . . . C54 C50 C51 C37 171.8(19) no . . . . C54 C50 C51 C38 10(9) no . . . . C54 C50 C51 C40 -9(3) no . . . . C54 C50 C51 C52 -3(3) no . . . . C51 C50 C55 N6 6(3) no . . . . C51 C50 C55 N7 2(5) no . . . . C51 C50 C55 C35 180(3) no . . . . C51 C50 C55 C42 9(3) no . . . . C51 C50 C55 C43 171(4) no . . . . C51 C50 C55 C47 -179(3) no . . . . C51 C50 C55 C54 1(2) no . . . . C55 C50 C51 C37 171(3) no . . . . C55 C50 C51 C38 9(10) no . . . . C55 C50 C51 C40 -10(4) no . . . . C55 C50 C51 C52 -4(4) no . . . . C54 C50 C55 N6 4.8(12) no . . . . C54 C50 C55 N7 1(4) no . . . . C54 C50 C55 C35 178.3(16) no . . . . C54 C50 C55 C42 7.7(14) no . . . . C54 C50 C55 C43 170(4) no . . . . C54 C50 C55 C47 180.0(17) no . . . . C54 C50 C55 C54 0.0(11) no . . . . C55 C50 C54 N8 -172(4) no . . . . C55 C50 C54 C39 176.3(17) no . . . . C55 C50 C54 C41 -175(2) no . . . . C55 C50 C54 C42 -6.5(11) no . . . . C55 C50 C54 C55 0.0(7) no . . . . C38 C51 C52 C40 164(7) no . . . . C38 C51 C52 C41 -173(6) no . . . . C38 C51 C52 C53 -173(6) no . . . . C39 C51 C52 C40 -28(4) no . . . . C39 C51 C52 C41 -6(4) no . . . . C39 C51 C52 C53 -6(4) no . . . . C50 C51 C52 C40 -25(4) no . . . . C50 C51 C52 C41 -2(3) no . . . . C50 C51 C52 C53 -2(3) no . . . . C38 C52 C53 N6 0(3) no . . . . C38 C52 C53 N8 3(4) no . . . . C38 C52 C53 C40 -11.4(14) no . . . . C38 C52 C53 C41 -2(4) no . . . . C40 C52 C53 N6 12(3) no . . . . C40 C52 C53 N8 14(3) no . . . . C40 C52 C53 C40 -0.0(16) no . . . . C40 C52 C53 C41 9(4) no . . . . C51 C52 C53 N6 2(3) no . . . . C51 C52 C53 N8 5(3) no . . . . C51 C52 C53 C40 -9.5(12) no . . . . C51 C52 C53 C41 -0(4) no . . . . N6 C54 C55 N5 -6(3) no . . . . N6 C54 C55 N6 0.0(8) no . . . . N6 C54 C55 N7 -8(2) no . . . . N6 C54 C55 C35 169.0(19) no . . . . N6 C54 C55 C47 171.8(15) no . . . . N6 C54 C55 C50 172(2) no . . . . N8 C54 C55 N5 -3(3) no . . . . N8 C54 C55 N6 3.1(8) no . . . . N8 C54 C55 N7 -5(3) no . . . . N8 C54 C55 C35 172.0(16) no . . . . N8 C54 C55 C47 174.9(13) no . . . . N8 C54 C55 C50 175(3) no . . . . C39 C54 C55 N5 -179.7(14) no . . . . C39 C54 C55 N6 -174(3) no . . . . C39 C54 C55 N7 178.4(15) no . . . . C39 C54 C55 C35 -5(4) no . . . . C39 C54 C55 C47 -2(3) no . . . . C39 C54 C55 C50 -2.0(11) no . . . . C41 C54 C55 N5 -7(4) no . . . . C41 C54 C55 N6 -0.9(18) no . . . . C41 C54 C55 N7 -9(4) no . . . . C41 C54 C55 C35 168.1(18) no . . . . C41 C54 C55 C47 171(2) no . . . . C41 C54 C55 C50 171(4) no . . . . C50 C54 C55 N5 -177.7(15) no . . . . C50 C54 C55 N6 -172(2) no . . . . C50 C54 C55 N7 -179.6(14) no . . . . C50 C54 C55 C35 -3(3) no . . . . C50 C54 C55 C47 -0(2) no . . . . C50 C54 C55 C50 0.0(8) no . . . . C57 C56 C58 C57 4(3) no . . 2_766 2_766 C58 C56 C57 C58 -4(3) no 2_766 . . . C56 C57 C58 C56 4(3) no . . . 2_766 C60 C59 C61 C60 1.5(12) no . . 2_577 2_577 C61 C59 C60 C61 -1.6(12) no 2_577 . . . C59 C60 C61 C59 1.6(12) no . . . 2_577 loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Pd1 Pd4 3.4732(16) no . . Pd1 C20 3.576(7) no . . Pd2 Pd3 2.928(2) no . . Pd2 Pd4 3.043(2) no . . Pd2 N5 3.484(13) no . . Pd2 N7 3.485(15) no . . Pd2 C5 3.545(8) no . . Pd3 C2 3.479(8) no . . Pd3 C3 3.288(9) no . . Pd4 C2 3.454(8) no . . Pd4 C3 3.418(9) no . . N1 C10 2.799(10) no . . N1 C53 3.37(3) no . . N2 N3 3.376(6) no . . N2 C15 2.795(9) no . . N2 C20 3.082(9) no . . N3 N5 3.463(13) no . . N3 N6 3.488(19) no . . N3 N7 3.354(15) no . . N3 C17 3.319(8) no . . N3 C22 2.814(10) no . . N3 C42 3.39(3) no . . N3 C43 3.333(17) no . . N3 C55 3.350(18) no . . N4 N5 3.444(19) no . . N4 C4 3.559(10) no . . N4 C27 2.805(10) no . . N4 C32 3.30(2) no . . N4 C44 3.19(3) no . . N5 C30 3.572(19) no . . N5 C31 3.566(16) no . . N5 C34 2.72(3) no . . N5 C46 2.735(19) no . . N6 C20 3.288(17) no . . N6 C32 3.59(3) no . . N6 C37 3.56(3) no . . N6 C38 3.00(3) no . . N6 C51 2.81(3) no . . N7 C34 2.95(3) no . . N7 C36 3.58(3) no . . N7 C46 2.858(19) no . . N8 C20 3.485(17) no . . N8 C38 2.77(3) no . . N8 C51 2.70(3) no . . C1 C4 3.241(9) no . . C1 C5 3.143(8) no . . C2 C5 3.173(9) no . . C2 C6 3.236(12) no . . C3 C6 3.302(14) no . . C3 C7 3.220(14) no . . C3 C29 3.456(10) no . . C4 C7 3.186(12) no . . C4 C29 3.518(12) no . . C7 C53 3.59(3) no . . C8 C11 2.765(11) no . . C8 C53 3.29(3) no . . C9 C19 2.714(14) no . . C11 C14 2.821(13) no . . C12 C18 2.830(10) no . . C13 C19 2.834(10) no . . C14 C17 2.722(10) no . . C16 C18 2.715(13) no . . C17 C20 3.256(11) no . . C20 C23 2.739(11) no . . C20 C42 3.162(18) no . . C20 C43 3.596(14) no . . C20 C50 3.48(2) no . . C20 C54 3.23(2) no . . C20 C55 3.403(15) no . . C21 C31 2.711(12) no . . C21 C39 3.56(3) no . . C21 C42 3.538(17) no . . C21 C49 3.58(2) no . . C21 C50 3.36(2) no . . C22 C36 3.57(3) no . . C22 C48 3.59(3) no . . C23 C26 2.848(12) no . . C23 C35 3.51(2) no . . C23 C47 3.60(3) no . . C24 C30 2.803(11) no . . C25 C31 2.820(11) no . . C26 C29 2.721(12) no . . C26 C33 3.40(3) no . . C26 C45 3.54(3) no . . C28 C30 2.738(12) no . . C29 C44 3.46(3) no . . C30 C32 3.37(2) no . . C30 C33 3.45(3) no . . C30 C44 3.36(2) no . . C30 C45 3.44(3) no . . C31 C35 3.57(2) no . . C31 C43 3.39(2) no . . C33 C55 3.39(3) no . . C36 C54 3.24(3) no . . C37 C43 3.21(3) no . . C42 C52 3.37(3) no . . C44 C47 3.26(3) no . . C50 C53 3.26(3) no . . C56 C56 2.77(3) no . 2_766 C57 C57 2.93(3) no . 2_766 C58 C58 2.767(17) no . 2_766 C59 C59 2.775(13) no . 2_577 C60 C60 2.707(15) no . 2_577 C61 C61 2.742(15) no . 2_577 Pd1 C13 3.561(8) no . 2_567 Pd3 C36 3.53(2) no . 2_656 Pd4 C36 3.575(19) no . 2_656 F1 O1 3.287(11) no . . F1 O2 3.546(9) no . . F1 N9 3.040(10) no . . F1 C62 3.016(11) no . . F1 C62 3.030(11) no . 2_667 F2 C6 3.392(9) no . 2_666 F2 C12 3.447(9) no . 2_567 F2 C36 3.33(2) no . 1_565 F2 C48 3.250(16) no . 1_565 F2 C49 3.389(16) no . 1_565 F3 C36 3.13(2) no . 1_565 F3 C48 3.49(2) no . 1_565 F4 C3 3.551(12) no . . F4 C6 3.504(10) no . 2_666 F4 C9 3.362(12) no . 1_655 F4 C56 3.432(15) no . . F4 C58 3.564(16) no . 2_766 F4 C62 3.076(10) no . 2_667 F5 C13 3.491(10) no . 1_654 F5 C15 3.360(10) no . 1_654 F5 C25 3.384(10) no . 2_756 F5 C27 3.351(10) no . 2_756 F5 C38 3.44(3) no . 2_656 F5 C51 3.51(3) no . 2_656 F5 C61 3.341(12) no . 1_644 F6 C27 3.594(10) no . 2_756 F6 C28 3.290(14) no . . F6 C29 3.392(11) no . . F6 C32 3.30(2) no . . F6 C33 3.07(3) no . . F6 C44 2.73(3) no . . F7 C1 3.513(11) no . 2_666 F7 C4 3.332(11) no . . F7 C13 3.547(13) no . 1_654 F8 C25 3.380(11) no . 2_756 F8 C27 3.579(15) no . 2_756 F8 C57 3.35(2) no . . O1 F1 3.287(11) no . . O1 N3 3.422(11) no . 2_667 O1 N4 3.553(9) no . 2_667 O1 C16 3.525(9) no . 2_667 O1 C17 3.243(10) no . 2_667 O1 C22 3.409(10) no . 1_565 O1 C24 3.586(10) no . 1_565 O1 C30 3.223(9) no . 2_667 O1 C31 3.159(11) no . 2_667 O2 F1 3.546(9) no . . O2 C10 3.553(13) no . 2_567 O2 C26 3.490(13) no . 2_667 O2 C30 3.525(14) no . 2_667 O2 C59 3.493(14) no . . O2 C60 3.525(11) no . . N1 C14 3.516(10) no . 2_567 N1 C15 3.481(9) no . 2_567 N3 O1 3.422(11) no . 2_667 N4 O1 3.553(9) no . 2_667 N4 N9 3.301(11) no . 2_667 N4 C62 3.335(12) no . 2_667 N5 C42 3.59(2) no . 2_656 N5 C47 3.50(3) no . 2_656 N5 C50 3.590(18) no . 2_656 N5 C55 3.50(3) no . 2_656 N6 C34 3.56(3) no . 2_656 N6 C46 3.50(3) no . 2_656 N7 C35 3.57(3) no . 2_656 N7 C43 3.51(3) no . 2_656 N7 C47 3.36(3) no . 2_656 N7 C55 3.42(3) no . 2_656 N8 C34 3.50(3) no . 2_656 N8 C45 3.60(3) no . 2_656 N8 C46 3.51(2) no . 2_656 N9 F1 3.040(10) no . . N9 N4 3.301(11) no . 2_667 N9 C30 3.277(12) no . 2_667 C1 F7 3.513(11) no . 2_666 C3 F4 3.551(12) no . . C4 F7 3.332(11) no . . C6 F2 3.392(9) no . 2_666 C6 F4 3.504(10) no . 2_666 C7 C56 3.58(3) no . 2_666 C8 C15 3.430(12) no . 2_567 C8 C16 3.595(11) no . 2_567 C9 F4 3.362(12) no . 1_455 C9 C16 3.436(13) no . 2_567 C10 O2 3.553(13) no . 2_567 C10 C16 3.546(13) no . 2_567 C10 C17 3.564(13) no . 2_567 C10 C62 3.600(16) no . 2_567 C11 C17 3.515(10) no . 2_567 C12 F2 3.447(9) no . 2_567 C13 Pd1 3.561(8) no . 2_567 C13 F5 3.491(10) no . 1_456 C13 F7 3.547(13) no . 1_456 C14 N1 3.516(10) no . 2_567 C15 F5 3.360(10) no . 1_456 C15 N1 3.481(9) no . 2_567 C15 C8 3.430(12) no . 2_567 C16 O1 3.525(9) no . 2_667 C16 C8 3.595(11) no . 2_567 C16 C9 3.436(13) no . 2_567 C16 C10 3.546(13) no . 2_567 C17 O1 3.243(10) no . 2_667 C17 C10 3.564(13) no . 2_567 C17 C11 3.515(10) no . 2_567 C18 C18 3.580(9) no . 2_567 C18 C19 3.587(11) no . 2_567 C19 C18 3.587(11) no . 2_567 C21 C60 3.532(12) no . 1_545 C22 O1 3.409(10) no . 1_545 C24 O1 3.586(10) no . 1_545 C25 F5 3.384(10) no . 2_756 C25 F8 3.380(11) no . 2_756 C26 O2 3.490(13) no . 2_667 C27 F5 3.351(10) no . 2_756 C27 F6 3.594(10) no . 2_756 C27 F8 3.579(15) no . 2_756 C27 C52 3.56(3) no . 1_655 C28 F6 3.290(14) no . . C28 C52 3.42(3) no . 1_655 C29 F6 3.392(11) no . . C29 C62 3.577(11) no . 2_667 C30 O1 3.223(9) no . 2_667 C30 O2 3.525(14) no . 2_667 C30 N9 3.277(12) no . 2_667 C31 O1 3.159(11) no . 2_667 C32 F6 3.30(2) no . . C32 C37 3.55(3) no . 2_656 C32 C39 3.49(3) no . 2_656 C32 C42 3.53(3) no . 2_656 C32 C50 3.39(3) no . 2_656 C32 C54 3.48(3) no . 2_656 C33 F6 3.07(3) no . . C33 C39 3.57(3) no . 2_656 C33 C54 3.55(4) no . 2_656 C34 N6 3.56(3) no . 2_656 C34 N8 3.50(3) no . 2_656 C35 N7 3.57(3) no . 2_656 C36 Pd3 3.53(2) no . 2_656 C36 Pd4 3.575(19) no . 2_656 C36 F2 3.33(2) no . 1_545 C36 F3 3.13(2) no . 1_545 C37 C32 3.55(3) no . 2_656 C37 C44 3.46(3) no . 2_656 C38 F5 3.44(3) no . 2_656 C38 C60 3.28(2) no . 2_567 C38 C61 3.58(3) no . 2_567 C39 C32 3.49(3) no . 2_656 C39 C33 3.57(3) no . 2_656 C39 C44 3.39(3) no . 2_656 C42 N5 3.59(2) no . 2_656 C42 C32 3.53(3) no . 2_656 C43 N7 3.51(3) no . 2_656 C43 C43 3.43(3) no . 2_656 C43 C55 3.38(3) no . 2_656 C44 F6 2.73(3) no . . C44 C37 3.46(3) no . 2_656 C44 C39 3.39(3) no . 2_656 C44 C50 3.39(3) no . 2_656 C45 N8 3.60(3) no . 2_656 C45 C54 3.40(3) no . 2_656 C46 N6 3.50(3) no . 2_656 C46 N8 3.51(2) no . 2_656 C47 N5 3.50(3) no . 2_656 C47 N7 3.36(3) no . 2_656 C48 F2 3.250(16) no . 1_545 C48 F3 3.49(2) no . 1_545 C49 F2 3.389(16) no . 1_545 C50 N5 3.590(18) no . 2_656 C50 C32 3.39(3) no . 2_656 C50 C44 3.39(3) no . 2_656 C51 F5 3.51(3) no . 2_656 C51 C60 3.52(2) no . 2_567 C52 C27 3.56(3) no . 1_455 C52 C28 3.42(3) no . 1_455 C54 C32 3.48(3) no . 2_656 C54 C33 3.55(4) no . 2_656 C54 C45 3.40(3) no . 2_656 C55 N5 3.50(3) no . 2_656 C55 N7 3.42(3) no . 2_656 C55 C43 3.38(3) no . 2_656 C55 C55 3.437(19) no . 2_656 C56 F4 3.432(15) no . . C56 C7 3.58(3) no . 2_666 C57 F8 3.35(2) no . . C58 F4 3.564(16) no . 2_766 C59 O2 3.493(14) no . . C60 O2 3.525(11) no . . C60 C21 3.532(12) no . 1_565 C60 C38 3.28(2) no . 2_567 C60 C51 3.52(2) no . 2_567 C61 F5 3.341(12) no . 1_466 C61 C38 3.58(3) no . 2_567 C62 F1 3.016(11) no . . C62 F1 3.030(11) no . 2_667 C62 F4 3.076(10) no . 2_667 C62 N4 3.335(12) no . 2_667 C62 C10 3.600(16) no . 2_567 C62 C29 3.577(11) no . 2_667 C62 B1 3.594(14) no . 2_667 B1 C62 3.594(14) no . 2_667 Pd1 H1 3.2403 no . . Pd1 H8 3.2243 no . . Pd1 H9 2.9676 no . . Pd1 H30 3.2401 no . . Pd2 H8 3.1006 no . . Pd2 H9 3.2784 no . . Pd2 H16 3.2223 no . . Pd2 H24 3.0022 no . . Pd3 H24 3.1481 no . . Pd4 H24 3.4434 no . . O1 H31 2.4370 no . . O1 H32 3.0512 no . . O1 H33 2.7653 no . . O2 H31 3.0419 no . . O2 H32 2.4283 no . . O2 H33 2.7320 no . . N1 H2 3.2291 no . . N1 H9 3.5074 no . . N1 H25 3.3859 no . . N2 H7 3.2034 no . . N2 H9 2.5300 no . . N3 H8 3.0096 no . . N3 H10 3.2146 no . . N4 H15 3.2326 no . . N4 H24 2.9778 no . . N4 H27 3.3030 no . . N5 H24 3.5673 no . . N5 H28 2.9683 no . . N6 H9 3.0603 no . . N6 H30 3.1680 no . . N7 H28 3.1178 no . . N8 H9 3.1172 no . . N8 H30 2.9261 no . . C1 H1 3.2281 no . . C1 H27 3.3757 no . . C1 H29 3.3251 no . . C2 H23 2.9627 no . . C2 H24 3.3164 no . . C2 H30 3.3437 no . . C3 H16 2.9528 no . . C3 H25 3.3075 no . . C3 H28 3.3334 no . . C4 H16 2.9340 no . . C4 H26 3.3460 no . . C4 H29 3.3388 no . . C5 H27 3.4245 no . . C5 H30 3.1388 no . . C6 H23 2.9362 no . . C6 H24 3.3093 no . . C6 H25 3.1394 no . . C7 H1 3.4077 no . . C7 H26 3.3813 no . . C7 H28 3.1252 no . . C8 H3 3.2284 no . . C8 H25 3.5175 no . . C8 H30 3.5341 no . . C10 H1 3.2157 no . . C10 H4 2.6859 no . . C11 H2 3.2345 no . . C11 H5 3.2490 no . . C12 H3 2.6869 no . . C13 H6 2.7032 no . . C14 H4 3.2704 no . . C14 H7 3.2225 no . . C15 H5 2.6988 no . . C15 H8 3.2109 no . . C17 H6 3.2218 no . . C17 H9 3.0599 no . . C18 H5 3.3092 no . . C18 H6 3.2740 no . . C18 H8 3.1257 no . . C18 H9 3.0007 no . . C19 H1 3.1460 no . . C19 H3 3.2404 no . . C19 H4 3.2971 no . . C19 H9 3.4618 no . . C20 H8 3.3242 no . . C20 H11 3.2217 no . . C22 H9 3.2005 no . . C22 H12 2.6960 no . . C23 H10 3.2180 no . . C23 H13 3.2597 no . . C24 H11 2.7059 no . . C25 H14 2.7055 no . . C26 H12 3.2663 no . . C26 H15 3.2177 no . . C27 H13 2.6866 no . . C27 H16 3.2037 no . . C29 H14 3.2249 no . . C29 H24 2.7341 no . . C29 H27 3.3096 no . . C30 H13 3.2755 no . . C30 H14 3.2729 no . . C30 H16 3.1497 no . . C31 H9 3.1452 no . . C31 H11 3.2715 no . . C31 H12 3.2862 no . . C32 H24 3.5441 no . . C32 H28 3.1895 no . . C37 H10 3.5015 no . . C39 H9 3.5806 no . . C39 H10 3.3721 no . . C40 H9 3.4680 no . . C41 H9 3.2032 no . . C41 H30 3.1293 no . . C42 H9 3.2699 no . . C44 H24 3.2754 no . . C44 H28 3.0926 no . . C49 H10 3.5741 no . . C50 H9 3.5720 no . . C50 H10 3.3256 no . . C51 H10 3.4901 no . . C53 H1 3.1837 no . . C53 H9 3.4257 no . . C53 H30 2.8924 no . . C54 H9 3.1776 no . . C56 H18 3.3778 no . 2_766 C56 H19 3.1657 no . . C57 H17 3.3507 no . 2_766 C57 H19 3.2893 no . 2_766 C58 H17 3.1657 no . . C58 H18 3.3339 no . 2_766 C59 H21 3.2128 no . 2_577 C59 H22 3.2306 no . . C60 H20 3.2238 no . 2_577 C60 H22 3.1867 no . 2_577 C61 H20 3.2450 no . . C61 H21 3.1782 no . 2_577 H1 H2 2.3246 no . . H1 H25 2.9866 no . . H1 H30 2.8315 no . . H2 H3 2.2779 no . . H3 H4 2.5415 no . . H4 H5 2.2581 no . . H5 H6 2.5658 no . . H6 H7 2.3040 no . . H7 H8 2.2904 no . . H8 H9 3.3094 no . . H9 H10 2.2826 no . . H10 H11 2.2860 no . . H11 H12 2.5631 no . . H12 H13 2.2597 no . . H13 H14 2.5456 no . . H14 H15 2.2927 no . . H15 H16 2.3079 no . . H16 H23 3.3501 no . . H16 H24 2.1901 no . . H16 H27 2.6794 no . . H17 H18 2.2556 no . . H17 H19 2.4168 no . 2_766 H18 H19 2.3541 no . . H20 H21 2.2943 no . . H20 H22 2.2991 no . 2_577 H21 H22 2.3084 no . . H23 H27 2.2871 no . . H23 H28 2.5343 no . . H23 H29 3.4984 no . . H24 H27 2.3679 no . . H24 H28 2.1620 no . . H25 H26 2.2609 no . . H25 H30 2.4231 no . . H26 H27 2.1927 no . . H28 H29 2.3446 no . . H29 H30 2.3466 no . . Pd1 H5 3.5672 no . 2_567 Pd2 H31 2.8621 no . 2_667 F1 H2 3.3064 no . 1_655 F1 H3 3.0786 no . 1_655 F1 H3 3.1572 no . 2_567 F1 H4 3.2269 no . 2_567 F1 H31 3.5055 no . . F1 H31 3.1879 no . 2_667 F1 H32 3.0096 no . 2_667 F1 H33 2.2758 no . . F1 H33 2.4343 no . 2_667 F2 H4 2.5488 no . 2_567 F2 H26 3.1519 no . . F2 H27 3.1777 no . . F2 H28 3.3891 no . 2_666 F2 H29 2.6359 no . 2_666 F3 H2 3.2437 no . 1_655 F3 H7 2.8800 no . 2_667 F3 H12 3.4484 no . 1_565 F3 H19 2.7640 no . 2_766 F3 H29 3.1195 no . 2_666 F4 H2 2.4809 no . 1_655 F4 H16 3.4976 no . . F4 H17 2.7502 no . . F4 H19 2.9974 no . 2_766 F4 H27 2.5755 no . . F4 H29 2.6422 no . 2_666 F4 H31 3.1289 no . 2_667 F4 H32 2.4721 no . 2_667 F4 H33 3.1573 no . 2_667 F5 H5 2.9235 no . 1_654 F5 H6 2.7921 no . 1_654 F5 H13 2.5621 no . 2_756 F5 H14 2.5223 no . 2_756 F5 H21 3.4121 no . 1_644 F5 H22 2.5927 no . 1_644 F6 H14 2.8196 no . 2_756 F6 H15 3.2162 no . . F6 H16 3.3909 no . . F6 H24 3.2643 no . . F7 H5 2.6775 no . 1_654 F7 H6 2.9229 no . 1_654 F7 H16 3.5665 no . . F7 H18 3.2110 no . . F7 H23 3.1699 no . . F7 H24 2.7322 no . . F7 H25 2.5912 no . 2_666 F7 H28 3.3230 no . . F8 H6 2.8980 no . 1_654 F8 H13 2.8661 no . 2_756 F8 H14 3.0704 no . 2_756 F8 H15 3.3513 no . . F8 H18 2.4548 no . . O1 H7 3.0952 no . 2_667 O1 H8 2.5466 no . 2_667 O1 H11 2.5628 no . 1_565 O1 H12 2.8017 no . 1_565 O2 H3 3.1278 no . 2_567 O2 H11 2.9636 no . 1_565 O2 H20 2.8649 no . . O2 H21 2.9154 no . . N4 H31 3.0649 no . 2_667 N4 H32 3.1532 no . 2_667 N9 H3 3.3529 no . 2_567 N9 H8 3.1854 no . 2_667 N9 H11 3.1201 no . 1_565 C1 H5 3.4818 no . 2_567 C1 H23 2.8031 no . 2_666 C2 H5 3.3226 no . 2_567 C2 H23 2.7563 no . 2_666 C3 H23 3.0794 no . 2_666 C3 H29 3.5621 no . 2_666 C3 H31 3.4948 no . 2_667 C4 H23 2.9470 no . 2_666 C4 H25 3.5127 no . 2_666 C5 H23 3.1285 no . 2_666 C5 H27 3.5607 no . 2_666 C6 H23 2.9011 no . 2_666 C6 H27 3.1962 no . 2_666 C7 H17 3.4158 no . 2_666 C7 H23 3.0157 no . 2_666 C8 H6 3.4120 no . 2_567 C8 H19 3.5932 no . 2_666 C9 H7 3.3205 no . 2_567 C9 H19 3.4504 no . 2_666 C9 H32 3.2662 no . 2_567 C10 H7 3.5783 no . 2_567 C10 H32 3.1820 no . 2_567 C10 H33 3.2768 no . 2_567 C11 H20 3.2698 no . 2_567 C12 H20 3.0551 no . 2_567 C12 H22 3.5267 no . 1_545 C12 H26 3.0788 no . 2_567 C13 H20 3.4833 no . 2_567 C13 H22 3.0126 no . 1_545 C13 H25 3.5238 no . 2_567 C13 H26 2.9970 no . 2_567 C14 H22 3.1936 no . 1_545 C15 H13 3.3014 no . 2_657 C16 H12 3.0283 no . 2_657 C16 H13 3.4951 no . 2_657 C17 H31 3.2549 no . 2_667 C21 H21 3.4940 no . 1_545 C24 H7 3.3316 no . 2_657 C25 H21 3.4728 no . 2_667 C26 H21 3.5272 no . 2_667 C27 H21 3.3258 no . 2_667 C29 H31 3.5565 no . 2_667 C29 H32 3.0365 no . 2_667 C36 H28 3.2636 no . 2_656 C36 H29 3.3628 no . 2_656 C37 H28 3.1296 no . 2_656 C38 H14 3.0214 no . 1_455 C38 H15 3.5930 no . 1_455 C38 H21 3.1760 no . 2_567 C40 H14 3.4529 no . 1_455 C40 H15 3.4315 no . 1_455 C48 H28 3.0067 no . 2_656 C48 H29 3.5462 no . 2_656 C49 H28 3.0161 no . 2_656 C51 H14 3.5027 no . 1_455 C51 H21 3.5519 no . 2_567 C52 H14 3.1861 no . 1_455 C52 H15 2.8944 no . 1_455 C52 H21 3.5220 no . 2_567 C56 H1 3.2556 no . 1_655 C56 H2 3.2012 no . 1_655 C56 H30 3.1817 no . 2_666 C57 H1 3.2978 no . 2_666 C58 H1 2.9425 no . 2_666 C58 H2 3.1657 no . 2_666 C58 H30 3.1785 no . 1_655 C59 H10 3.1538 no . 1_565 C59 H10 3.5846 no . 2_567 C60 H10 2.6559 no . 1_565 C61 H10 2.9070 no . 1_565 C62 H2 3.5868 no . 2_567 C62 H3 2.8681 no . 2_567 C62 H8 3.0394 no . 2_667 B1 H2 3.1529 no . 1_655 B1 H4 3.4398 no . 2_567 B1 H19 3.4304 no . 2_766 B1 H27 3.4264 no . . B1 H29 2.9368 no . 2_666 B1 H32 3.2820 no . 2_667 B1 H33 3.3169 no . 2_667 B2 H5 3.2940 no . 1_654 B2 H6 3.0153 no . 1_654 B2 H13 3.3088 no . 2_756 B2 H14 3.0223 no . 2_756 B2 H18 3.3385 no . . B2 H24 3.4716 no . . H1 C56 3.2556 no . 1_455 H1 C57 3.2978 no . 2_666 H1 C58 2.9425 no . 2_666 H1 H6 3.3779 no . 2_567 H1 H19 3.0907 no . 2_666 H2 F1 3.3064 no . 1_455 H2 F3 3.2437 no . 1_455 H2 F4 2.4809 no . 1_455 H2 C56 3.2012 no . 1_455 H2 C58 3.1657 no . 2_666 H2 C62 3.5868 no . 2_567 H2 B1 3.1529 no . 1_455 H2 H7 3.4022 no . 2_567 H2 H17 2.9507 no . 1_455 H2 H19 2.8212 no . 2_666 H2 H32 2.7959 no . 2_567 H2 H33 3.5481 no . 2_567 H3 F1 3.0786 no . 1_455 H3 F1 3.1572 no . 2_567 H3 O2 3.1278 no . 2_567 H3 N9 3.3529 no . 2_567 H3 C62 2.8681 no . 2_567 H3 H8 3.5639 no . 2_567 H3 H32 2.6351 no . 2_567 H3 H33 3.2378 no . 1_455 H3 H33 2.4155 no . 2_567 H4 F1 3.2269 no . 2_567 H4 F2 2.5488 no . 2_567 H4 B1 3.4398 no . 2_567 H4 H20 3.1372 no . 2_567 H4 H26 2.7696 no . 2_567 H5 Pd1 3.5672 no . 2_567 H5 F5 2.9235 no . 1_456 H5 F7 2.6775 no . 1_456 H5 C1 3.4818 no . 2_567 H5 C2 3.3226 no . 2_567 H5 B2 3.2940 no . 1_456 H5 H22 3.0811 no . 1_545 H5 H25 2.9116 no . 2_567 H5 H26 2.5954 no . 2_567 H6 F5 2.7921 no . 1_456 H6 F7 2.9229 no . 1_456 H6 F8 2.8980 no . 1_456 H6 C8 3.4120 no . 2_567 H6 B2 3.0153 no . 1_456 H6 H1 3.3779 no . 2_567 H6 H13 3.0340 no . 2_657 H6 H25 3.4741 no . 2_567 H7 F3 2.8800 no . 2_667 H7 O1 3.0952 no . 2_667 H7 C9 3.3205 no . 2_567 H7 C10 3.5783 no . 2_567 H7 C24 3.3316 no . 2_657 H7 H2 3.4022 no . 2_567 H7 H12 2.5197 no . 2_657 H7 H13 3.3677 no . 2_657 H8 O1 2.5466 no . 2_667 H8 N9 3.1854 no . 2_667 H8 C62 3.0394 no . 2_667 H8 H3 3.5639 no . 2_567 H8 H31 2.3434 no . 2_667 H8 H33 3.2978 no . 2_667 H10 C59 3.1538 no . 1_545 H10 C59 3.5846 no . 2_567 H10 C60 2.6559 no . 1_545 H10 C61 2.9070 no . 1_545 H10 H20 3.5183 no . 1_545 H10 H21 2.7509 no . 1_545 H10 H22 3.1314 no . 1_545 H11 O1 2.5628 no . 1_545 H11 O2 2.9636 no . 1_545 H11 N9 3.1201 no . 1_545 H11 H21 3.4796 no . 1_545 H12 F3 3.4484 no . 1_545 H12 O1 2.8017 no . 1_545 H12 C16 3.0283 no . 2_657 H12 H7 2.5197 no . 2_657 H13 F5 2.5621 no . 2_756 H13 F8 2.8661 no . 2_756 H13 C15 3.3014 no . 2_657 H13 C16 3.4951 no . 2_657 H13 B2 3.3088 no . 2_756 H13 H6 3.0340 no . 2_657 H13 H7 3.3677 no . 2_657 H13 H21 3.1413 no . 2_667 H13 H22 3.4286 no . 2_667 H14 F5 2.5223 no . 2_756 H14 F6 2.8196 no . 2_756 H14 F8 3.0704 no . 2_756 H14 C38 3.0214 no . 1_655 H14 C40 3.4529 no . 1_655 H14 C51 3.5027 no . 1_655 H14 C52 3.1861 no . 1_655 H14 B2 3.0223 no . 2_756 H14 H21 3.0327 no . 2_667 H15 F6 3.2162 no . . H15 F8 3.3513 no . . H15 C38 3.5930 no . 1_655 H15 C40 3.4315 no . 1_655 H15 C52 2.8944 no . 1_655 H15 H18 3.2685 no . . H16 F4 3.4976 no . . H16 F6 3.3909 no . . H16 F7 3.5665 no . . H16 H17 2.8856 no . . H16 H31 3.5985 no . 2_667 H16 H32 3.0022 no . 2_667 H17 F4 2.7502 no . . H17 C7 3.4158 no . 2_666 H17 H2 2.9507 no . 1_655 H17 H16 2.8856 no . . H17 H27 3.5837 no . . H17 H29 3.2297 no . 2_666 H17 H30 3.2495 no . 2_666 H18 F7 3.2110 no . . H18 F8 2.4548 no . . H18 B2 3.3385 no . . H18 H15 3.2685 no . . H19 F3 2.7640 no . 2_766 H19 F4 2.9974 no . 2_766 H19 C8 3.5932 no . 2_666 H19 C9 3.4504 no . 2_666 H19 B1 3.4304 no . 2_766 H19 H1 3.0907 no . 2_666 H19 H2 2.8212 no . 2_666 H19 H29 3.2707 no . 1_655 H19 H30 3.3191 no . 1_655 H20 O2 2.8649 no . . H20 C11 3.2698 no . 2_567 H20 C12 3.0551 no . 2_567 H20 C13 3.4833 no . 2_567 H20 H4 3.1372 no . 2_567 H20 H10 3.5183 no . 1_565 H21 F5 3.4121 no . 1_466 H21 O2 2.9154 no . . H21 C21 3.4940 no . 1_565 H21 C25 3.4728 no . 2_667 H21 C26 3.5272 no . 2_667 H21 C27 3.3258 no . 2_667 H21 C38 3.1760 no . 2_567 H21 C51 3.5519 no . 2_567 H21 C52 3.5220 no . 2_567 H21 H10 2.7509 no . 1_565 H21 H11 3.4796 no . 1_565 H21 H13 3.1413 no . 2_667 H21 H14 3.0327 no . 2_667 H22 F5 2.5927 no . 1_466 H22 C12 3.5267 no . 1_565 H22 C13 3.0126 no . 1_565 H22 C14 3.1936 no . 1_565 H22 H5 3.0811 no . 1_565 H22 H10 3.1314 no . 1_565 H22 H13 3.4286 no . 2_667 H23 F7 3.1699 no . . H23 C1 2.8031 no . 2_666 H23 C2 2.7563 no . 2_666 H23 C3 3.0794 no . 2_666 H23 C4 2.9470 no . 2_666 H23 C5 3.1285 no . 2_666 H23 C6 2.9011 no . 2_666 H23 C7 3.0157 no . 2_666 H23 H23 2.4893 no . 2_666 H23 H25 2.6919 no . 2_666 H23 H26 3.1703 no . 2_666 H23 H27 3.4158 no . 2_666 H23 H29 3.2310 no . 2_666 H24 F6 3.2643 no . . H24 F7 2.7322 no . . H24 B2 3.4716 no . . H24 H25 3.5394 no . 2_666 H25 F7 2.5912 no . 2_666 H25 C4 3.5127 no . 2_666 H25 C13 3.5238 no . 2_567 H25 H5 2.9116 no . 2_567 H25 H6 3.4741 no . 2_567 H25 H23 2.6919 no . 2_666 H25 H24 3.5394 no . 2_666 H26 F2 3.1519 no . . H26 C12 3.0788 no . 2_567 H26 C13 2.9970 no . 2_567 H26 H4 2.7696 no . 2_567 H26 H5 2.5954 no . 2_567 H26 H23 3.1703 no . 2_666 H26 H31 3.5910 no . 2_667 H27 F2 3.1777 no . . H27 F4 2.5755 no . . H27 C5 3.5607 no . 2_666 H27 C6 3.1962 no . 2_666 H27 B1 3.4264 no . . H27 H17 3.5837 no . . H27 H23 3.4158 no . 2_666 H27 H29 2.8722 no . 2_666 H27 H31 3.0815 no . 2_667 H27 H32 3.3117 no . 2_667 H28 F2 3.3891 no . 2_666 H28 F7 3.3230 no . . H28 C36 3.2636 no . 2_656 H28 C37 3.1296 no . 2_656 H28 C48 3.0067 no . 2_656 H28 C49 3.0161 no . 2_656 H29 F2 2.6359 no . 2_666 H29 F3 3.1195 no . 2_666 H29 F4 2.6422 no . 2_666 H29 C3 3.5621 no . 2_666 H29 C36 3.3628 no . 2_656 H29 C48 3.5462 no . 2_656 H29 B1 2.9368 no . 2_666 H29 H17 3.2297 no . 2_666 H29 H19 3.2707 no . 1_455 H29 H23 3.2310 no . 2_666 H29 H27 2.8722 no . 2_666 H30 C56 3.1817 no . 2_666 H30 C58 3.1785 no . 1_455 H30 H17 3.2495 no . 2_666 H30 H19 3.3191 no . 1_455 H31 Pd2 2.8621 no . 2_667 H31 F1 3.5055 no . . H31 F1 3.1879 no . 2_667 H31 F4 3.1289 no . 2_667 H31 N4 3.0649 no . 2_667 H31 C3 3.4948 no . 2_667 H31 C17 3.2549 no . 2_667 H31 C29 3.5565 no . 2_667 H31 H8 2.3434 no . 2_667 H31 H16 3.5985 no . 2_667 H31 H26 3.5910 no . 2_667 H31 H27 3.0815 no . 2_667 H32 F1 3.0096 no . 2_667 H32 F4 2.4721 no . 2_667 H32 N4 3.1532 no . 2_667 H32 C9 3.2662 no . 2_567 H32 C10 3.1820 no . 2_567 H32 C29 3.0365 no . 2_667 H32 B1 3.2820 no . 2_667 H32 H2 2.7959 no . 2_567 H32 H3 2.6351 no . 2_567 H32 H16 3.0022 no . 2_667 H32 H27 3.3117 no . 2_667 H33 F1 2.2758 no . . H33 F1 2.4343 no . 2_667 H33 F4 3.1573 no . 2_667 H33 C10 3.2768 no . 2_567 H33 B1 3.3169 no . 2_667 H33 H2 3.5481 no . 2_567 H33 H3 3.2378 no . 1_655 H33 H3 2.4155 no . 2_567 H33 H8 3.2978 no . 2_667 H33 H33 2.8244 no . 2_667 _database_code_depnum_ccdc_archive 'CCDC 921348' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '6-CH3CN.cif' #============================================================================== data_usui15 #TrackingRef '6-CH3CN.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C16 H22 B2 Cl2 F8 N4 Pd2' _chemical_formula_moiety 'C16 H22 B2 Cl2 F8 N4 Pd2' _chemical_formula_weight 727.69 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 6.9325(8) _cell_length_b 21.863(2) _cell_length_c 17.5290(18) _cell_angle_alpha 90.0000 _cell_angle_beta 103.236(3) _cell_angle_gamma 90.0000 _cell_volume 2586.2(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9821 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.41 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.869 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1416.00 _exptl_absorpt_coefficient_mu 1.668 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.039 _exptl_absorpt_correction_T_max 0.846 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 20174 _diffrn_reflns_av_R_equivalents 0.0989 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4555 _reflns_number_gt 3162 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0654 _refine_ls_wR_factor_ref 0.2433 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4552 _refine_ls_number_parameters 311 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1573P)^2^+1.2421P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.360 _refine_diff_density_min -2.680 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.0013 0.0007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pd Pd -0.9988 1.0072 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.28445(11) 0.61498(3) 0.13335(4) 0.0314(3) Uani 1.0 4 d . . . Pd2 Pd -0.08288(12) 0.61904(3) 0.19031(4) 0.0333(3) Uani 1.0 4 d . . . Cl1 Cl -0.7764(6) 0.78678(12) -0.04114(18) 0.0691(10) Uani 1.0 4 d . . . Cl2 Cl -0.5093(7) 0.79567(16) -0.1456(2) 0.0863(12) Uani 1.0 4 d . . . F1 F 0.5940(11) 0.3614(3) 0.1008(4) 0.070(2) Uani 1.0 4 d . . . F2 F 0.6715(11) 0.4325(3) 0.1958(4) 0.0590(17) Uani 1.0 4 d . . . F3 F 0.3545(11) 0.4000(4) 0.1553(5) 0.077(3) Uani 1.0 4 d . . . F4 F 0.4903(9) 0.4576(3) 0.0756(4) 0.0466(14) Uani 1.0 4 d . . . F5 F -0.1596(11) 0.8222(3) 0.0892(4) 0.068(2) Uani 1.0 4 d . . . F6 F -0.3202(19) 0.9078(5) 0.0897(12) 0.203(9) Uani 1.0 4 d . . . F7 F -0.205(3) 0.8914(5) -0.0080(7) 0.164(7) Uani 1.0 4 d . . . F8 F 0.0019(13) 0.9106(4) 0.1004(6) 0.102(3) Uani 1.0 4 d . . . N1 N 0.4570(13) 0.5746(4) 0.2365(5) 0.039(2) Uani 1.0 4 d . . . N2 N 0.3784(12) 0.7056(4) 0.1544(4) 0.0382(19) Uani 1.0 4 d . . . N3 N 0.0572(15) 0.5865(4) 0.3029(5) 0.047(3) Uani 1.0 4 d . . . N4 N -0.0862(12) 0.7088(4) 0.2329(5) 0.0379(19) Uani 1.0 4 d . . . C1 C -0.0902(15) 0.6640(5) 0.0240(6) 0.042(3) Uani 1.0 4 d . . . C2 C 0.0976(15) 0.6323(4) 0.0196(6) 0.032(2) Uani 1.0 4 d . . . C3 C 0.1537(16) 0.5699(4) 0.0278(6) 0.039(3) Uani 1.0 4 d . . . C4 C 0.1099(14) 0.5351(4) 0.0908(5) 0.034(2) Uani 1.0 4 d . . . C5 C -0.0778(14) 0.5386(4) 0.1211(5) 0.034(2) Uani 1.0 4 d . . . C6 C -0.2441(16) 0.5744(5) 0.0898(6) 0.039(3) Uani 1.0 4 d . . . C7 C -0.2264(16) 0.6354(5) 0.0700(6) 0.039(3) Uani 1.0 4 d . . . C8 C 0.5403(16) 0.5444(5) 0.2852(6) 0.040(3) Uani 1.0 4 d . . . C9 C 0.6487(17) 0.5067(5) 0.3484(6) 0.045(3) Uani 1.0 4 d . . . C10 C 0.3897(15) 0.7564(5) 0.1647(5) 0.036(3) Uani 1.0 4 d . . . C11 C 0.4074(18) 0.8216(4) 0.1759(7) 0.049(3) Uani 1.0 4 d . . . C12 C 0.1308(15) 0.5732(4) 0.3638(6) 0.036(3) Uani 1.0 4 d . . . C13 C 0.2323(19) 0.5548(5) 0.4435(6) 0.053(3) Uani 1.0 4 d . . . C14 C -0.0663(16) 0.7575(5) 0.2550(5) 0.040(3) Uani 1.0 4 d . . . C15 C -0.0340(18) 0.8198(5) 0.2853(7) 0.054(3) Uani 1.0 4 d . . . C16 C -0.5342(19) 0.7736(5) -0.0536(7) 0.056(3) Uani 1.0 4 d . . . B1 B 0.525(2) 0.4132(5) 0.1319(7) 0.043(3) Uani 1.0 4 d . . . B2 B -0.166(3) 0.8838(6) 0.0714(9) 0.055(4) Uani 1.0 4 d . . . H1A H -0.1678 0.6698 -0.0304 0.0501 Uiso 1.0 4 calc R . . H1B H -0.0543 0.7052 0.0461 0.0501 Uiso 1.0 4 calc R . . H2 H 0.1700 0.6548 -0.0149 0.0388 Uiso 1.0 4 calc R . . H3 H 0.2388 0.5521 -0.0056 0.0462 Uiso 1.0 4 calc R . . H4 H 0.1829 0.4955 0.1015 0.0408 Uiso 1.0 4 calc R . . H5 H -0.1087 0.5001 0.1467 0.0412 Uiso 1.0 4 calc R . . H6 H -0.3785 0.5578 0.0900 0.0463 Uiso 1.0 4 calc R . . H7 H -0.3535 0.6584 0.0643 0.0473 Uiso 1.0 4 calc R . . H9A H 0.7129 0.5327 0.3923 0.0541 Uiso 1.0 4 calc R . . H9B H 0.7497 0.4831 0.3301 0.0541 Uiso 1.0 4 calc R . . H9C H 0.5570 0.4785 0.3656 0.0541 Uiso 1.0 4 calc R . . H11A H 0.2808 0.8412 0.1519 0.0592 Uiso 1.0 4 calc R . . H11B H 0.5109 0.8373 0.1512 0.0592 Uiso 1.0 4 calc R . . H11C H 0.4426 0.8308 0.2321 0.0592 Uiso 1.0 4 calc R . . H13A H 0.2497 0.5103 0.4455 0.0631 Uiso 1.0 4 calc R . . H13B H 0.1527 0.5671 0.4804 0.0631 Uiso 1.0 4 calc R . . H13C H 0.3623 0.5747 0.4577 0.0631 Uiso 1.0 4 calc R . . H15A H 0.1024 0.8239 0.3162 0.0651 Uiso 1.0 4 calc R . . H15B H -0.1266 0.8286 0.3186 0.0651 Uiso 1.0 4 calc R . . H15C H -0.0562 0.8488 0.2415 0.0651 Uiso 1.0 4 calc R . . H16A H -0.4385 0.7966 -0.0132 0.0676 Uiso 1.0 4 calc R . . H16B H -0.5026 0.7295 -0.0460 0.0676 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pd1 0.0345(6) 0.0293(5) 0.0311(5) -0.0004(3) 0.0091(4) -0.0019(3) Pd2 0.0402(6) 0.0318(5) 0.0296(5) -0.0014(3) 0.0115(4) -0.0027(3) Cl1 0.099(3) 0.0457(16) 0.0610(19) -0.0010(16) 0.0147(17) 0.0063(13) Cl2 0.136(4) 0.071(2) 0.058(2) -0.001(3) 0.036(2) 0.0101(16) F1 0.087(6) 0.046(4) 0.074(5) 0.026(4) 0.015(4) -0.009(4) F2 0.074(5) 0.060(4) 0.038(4) -0.012(4) 0.002(4) 0.002(3) F3 0.055(5) 0.088(5) 0.092(6) 0.003(4) 0.028(4) 0.044(5) F4 0.054(4) 0.043(3) 0.044(4) -0.004(3) 0.013(3) 0.010(3) F5 0.093(6) 0.040(4) 0.065(5) 0.001(4) 0.005(4) 0.011(3) F6 0.158(12) 0.071(6) 0.45(3) 0.050(7) 0.216(15) 0.087(11) F7 0.258(18) 0.099(7) 0.094(8) -0.073(9) -0.046(10) 0.045(6) F8 0.077(6) 0.071(5) 0.138(8) -0.016(5) -0.019(6) 0.005(5) N1 0.047(6) 0.035(5) 0.037(5) -0.002(4) 0.015(4) -0.006(4) N2 0.045(6) 0.048(6) 0.023(4) -0.003(4) 0.010(4) -0.001(4) N3 0.069(7) 0.042(5) 0.028(5) 0.001(5) 0.011(5) -0.007(4) N4 0.043(6) 0.042(5) 0.031(5) 0.007(4) 0.013(4) -0.008(4) C1 0.048(7) 0.043(6) 0.034(6) 0.001(5) 0.009(5) -0.001(4) C2 0.038(6) 0.038(5) 0.026(5) -0.005(4) 0.020(4) -0.000(4) C3 0.058(7) 0.031(5) 0.028(5) -0.006(5) 0.013(5) -0.007(4) C4 0.043(6) 0.027(5) 0.038(6) 0.001(4) 0.021(5) -0.009(4) C5 0.044(6) 0.032(5) 0.030(5) -0.012(4) 0.017(5) -0.010(4) C6 0.040(7) 0.037(5) 0.038(6) 0.000(5) 0.007(5) -0.001(4) C7 0.033(6) 0.049(6) 0.037(6) 0.001(5) 0.008(5) 0.005(5) C8 0.042(7) 0.035(5) 0.042(6) -0.002(5) 0.007(5) -0.004(5) C9 0.054(7) 0.052(6) 0.029(6) 0.005(5) 0.006(5) 0.010(5) C10 0.050(7) 0.035(6) 0.027(5) -0.003(5) 0.017(5) -0.005(4) C11 0.070(9) 0.029(5) 0.057(7) -0.009(5) 0.029(6) -0.007(5) C12 0.038(6) 0.041(6) 0.032(6) -0.009(5) 0.014(5) -0.004(4) C13 0.083(9) 0.041(6) 0.035(6) 0.006(6) 0.017(6) -0.001(5) C14 0.054(7) 0.043(6) 0.023(5) 0.012(5) 0.010(5) -0.008(4) C15 0.070(9) 0.040(6) 0.049(7) 0.004(6) 0.005(6) -0.016(5) C16 0.064(9) 0.047(6) 0.054(7) -0.003(6) 0.006(6) -0.004(5) B1 0.056(9) 0.032(6) 0.044(7) -0.007(6) 0.021(6) 0.006(5) B2 0.044(9) 0.044(8) 0.064(9) -0.009(6) -0.016(7) 0.010(6) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pd1 N1 2.119(8) yes . . Pd1 N2 2.092(8) yes . . Pd1 C2 2.148(9) yes . . Pd1 C3 2.110(9) yes . . Pd1 C4 2.158(9) yes . . Pd2 N3 2.114(8) yes . . Pd2 N4 2.102(8) yes . . Pd2 C5 2.140(9) yes . . Pd2 C6 2.099(9) yes . . Pd2 C7 2.145(10) yes . . Cl1 C16 1.765(14) yes . . Cl2 C16 1.730(13) yes . . F1 B1 1.387(14) yes . . F2 B1 1.393(13) yes . . F3 B1 1.367(17) yes . . F4 B1 1.367(13) yes . . F5 B2 1.382(14) yes . . F6 B2 1.29(3) yes . . F7 B2 1.367(19) yes . . F8 B2 1.299(16) yes . . N1 C8 1.128(12) yes . . N2 C10 1.126(13) yes . . N3 C12 1.111(12) yes . . N4 C14 1.129(13) yes . . C1 C2 1.492(15) yes . . C1 C7 1.511(16) yes . . C2 C3 1.417(13) yes . . C3 C4 1.431(14) yes . . C4 C5 1.515(15) yes . . C5 C6 1.397(14) yes . . C6 C7 1.391(14) yes . . C8 C9 1.446(13) yes . . C10 C11 1.440(13) yes . . C12 C13 1.469(13) yes . . C14 C15 1.462(14) yes . . C1 H1A 0.990 no . . C1 H1B 0.990 no . . C2 H2 1.000 no . . C3 H3 1.000 no . . C4 H4 1.000 no . . C5 H5 1.000 no . . C6 H6 1.000 no . . C7 H7 1.000 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C11 H11A 0.980 no . . C11 H11B 0.980 no . . C11 H11C 0.980 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C15 H15A 0.980 no . . C15 H15B 0.980 no . . C15 H15C 0.980 no . . C16 H16A 0.990 no . . C16 H16B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N1 Pd1 N2 98.8(3) yes . . . N1 Pd1 C2 165.5(4) yes . . . N1 Pd1 C3 126.8(4) yes . . . N1 Pd1 C4 96.9(3) yes . . . N2 Pd1 C2 95.4(3) yes . . . N2 Pd1 C3 130.6(3) yes . . . N2 Pd1 C4 162.7(3) yes . . . C2 Pd1 C3 38.9(4) yes . . . C2 Pd1 C4 69.5(4) yes . . . C3 Pd1 C4 39.2(4) yes . . . N3 Pd2 N4 91.3(3) yes . . . N3 Pd2 C5 100.9(4) yes . . . N3 Pd2 C6 132.0(4) yes . . . N3 Pd2 C7 169.8(4) yes . . . N4 Pd2 C5 166.2(4) yes . . . N4 Pd2 C6 133.3(4) yes . . . N4 Pd2 C7 98.8(4) yes . . . C5 Pd2 C6 38.5(4) yes . . . C5 Pd2 C7 69.2(4) yes . . . C6 Pd2 C7 38.2(4) yes . . . Pd1 N1 C8 168.8(8) yes . . . Pd1 N2 C10 166.1(9) yes . . . Pd2 N3 C12 175.4(8) yes . . . Pd2 N4 C14 172.2(9) yes . . . C2 C1 C7 119.7(8) yes . . . Pd1 C2 C1 112.5(7) yes . . . Pd1 C2 C3 69.1(5) yes . . . C1 C2 C3 131.6(10) yes . . . Pd1 C3 C2 72.0(5) yes . . . Pd1 C3 C4 72.2(5) yes . . . C2 C3 C4 119.2(10) yes . . . Pd1 C4 C3 68.6(5) yes . . . Pd1 C4 C5 107.3(6) yes . . . C3 C4 C5 126.5(8) yes . . . Pd2 C5 C4 111.5(6) yes . . . Pd2 C5 C6 69.2(6) yes . . . C4 C5 C6 126.0(9) yes . . . Pd2 C6 C5 72.4(5) yes . . . Pd2 C6 C7 72.7(6) yes . . . C5 C6 C7 121.5(10) yes . . . Pd2 C7 C1 112.8(7) yes . . . Pd2 C7 C6 69.1(6) yes . . . C1 C7 C6 129.2(10) yes . . . N1 C8 C9 178.9(10) yes . . . N2 C10 C11 178.2(12) yes . . . N3 C12 C13 178.4(12) yes . . . N4 C14 C15 178.0(10) yes . . . Cl1 C16 Cl2 111.7(6) yes . . . F1 B1 F2 108.0(9) yes . . . F1 B1 F3 110.2(9) yes . . . F1 B1 F4 108.4(10) yes . . . F2 B1 F3 110.1(10) yes . . . F2 B1 F4 109.9(9) yes . . . F3 B1 F4 110.1(10) yes . . . F5 B2 F6 109.0(13) yes . . . F5 B2 F7 109.7(11) yes . . . F5 B2 F8 111.7(11) yes . . . F6 B2 F7 102.9(14) yes . . . F6 B2 F8 116.0(12) yes . . . F7 B2 F8 107.1(14) yes . . . C2 C1 H1A 107.391 no . . . C2 C1 H1B 107.405 no . . . C7 C1 H1A 107.395 no . . . C7 C1 H1B 107.399 no . . . H1A C1 H1B 106.948 no . . . Pd1 C2 H2 111.649 no . . . C1 C2 H2 111.652 no . . . C3 C2 H2 111.656 no . . . Pd1 C3 H3 120.150 no . . . C2 C3 H3 120.148 no . . . C4 C3 H3 120.153 no . . . Pd1 C4 H4 114.656 no . . . C3 C4 H4 114.653 no . . . C5 C4 H4 114.649 no . . . Pd2 C5 H5 113.839 no . . . C4 C5 H5 113.842 no . . . C6 C5 H5 113.838 no . . . Pd2 C6 H6 118.869 no . . . C5 C6 H6 118.871 no . . . C7 C6 H6 118.863 no . . . Pd2 C7 H7 112.474 no . . . C1 C7 H7 112.481 no . . . C6 C7 H7 112.480 no . . . C8 C9 H9A 109.473 no . . . C8 C9 H9B 109.471 no . . . C8 C9 H9C 109.471 no . . . H9A C9 H9B 109.465 no . . . H9A C9 H9C 109.471 no . . . H9B C9 H9C 109.477 no . . . C10 C11 H11A 109.481 no . . . C10 C11 H11B 109.471 no . . . C10 C11 H11C 109.472 no . . . H11A C11 H11B 109.469 no . . . H11A C11 H11C 109.468 no . . . H11B C11 H11C 109.467 no . . . C12 C13 H13A 109.467 no . . . C12 C13 H13B 109.466 no . . . C12 C13 H13C 109.469 no . . . H13A C13 H13B 109.475 no . . . H13A C13 H13C 109.476 no . . . H13B C13 H13C 109.475 no . . . C14 C15 H15A 109.462 no . . . C14 C15 H15B 109.471 no . . . C14 C15 H15C 109.474 no . . . H15A C15 H15B 109.468 no . . . H15A C15 H15C 109.482 no . . . H15B C15 H15C 109.471 no . . . Cl1 C16 H16A 109.264 no . . . Cl1 C16 H16B 109.275 no . . . Cl2 C16 H16A 109.273 no . . . Cl2 C16 H16B 109.268 no . . . H16A C16 H16B 107.946 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N1 Pd1 C3 C2 177.0(4) no . . . . N1 Pd1 C3 C4 47.0(7) no . . . . N1 Pd1 C4 C3 -143.9(4) no . . . . N1 Pd1 C4 C5 92.9(5) no . . . . N2 Pd1 C2 C1 -74.6(6) no . . . . N2 Pd1 C2 C3 157.7(4) no . . . . N2 Pd1 C3 C2 -29.9(7) no . . . . N2 Pd1 C3 C4 -159.8(4) no . . . . C2 Pd1 C3 C2 0.0(5) no . . . . C2 Pd1 C3 C4 -129.9(9) no . . . . C3 Pd1 C2 C1 127.7(9) no . . . . C3 Pd1 C2 C3 0.0(5) no . . . . C2 Pd1 C4 C3 30.9(4) no . . . . C2 Pd1 C4 C5 -92.3(5) no . . . . C4 Pd1 C2 C1 96.6(6) no . . . . C4 Pd1 C2 C3 -31.1(4) no . . . . C3 Pd1 C4 C3 0.0(5) no . . . . C3 Pd1 C4 C5 -123.2(8) no . . . . C4 Pd1 C3 C2 129.9(8) no . . . . C4 Pd1 C3 C4 0.0(4) no . . . . N3 Pd2 C5 C4 -89.6(5) no . . . . N3 Pd2 C5 C6 148.7(4) no . . . . N3 Pd2 C6 C5 -43.4(8) no . . . . N3 Pd2 C6 C7 -175.7(4) no . . . . N4 Pd2 C6 C5 163.5(4) no . . . . N4 Pd2 C6 C7 31.2(8) no . . . . N4 Pd2 C7 C1 77.5(6) no . . . . N4 Pd2 C7 C6 -157.6(5) no . . . . C5 Pd2 C6 C5 -0.0(5) no . . . . C5 Pd2 C6 C7 -132.3(9) no . . . . C6 Pd2 C5 C4 121.8(8) no . . . . C6 Pd2 C5 C6 -0.0(5) no . . . . C5 Pd2 C7 C1 -95.4(7) no . . . . C5 Pd2 C7 C6 29.5(4) no . . . . C7 Pd2 C5 C4 92.4(6) no . . . . C7 Pd2 C5 C6 -29.3(4) no . . . . C6 Pd2 C7 C1 -124.9(10) no . . . . C6 Pd2 C7 C6 0.0(5) no . . . . C7 Pd2 C6 C5 132.3(9) no . . . . C7 Pd2 C6 C7 0.0(5) no . . . . C2 C1 C7 Pd2 57.3(10) no . . . . C2 C1 C7 C6 -23.6(14) no . . . . C7 C1 C2 Pd1 -56.8(10) no . . . . C7 C1 C2 C3 24.6(14) no . . . . Pd1 C2 C3 Pd1 0.00(3) no . . . . Pd1 C2 C3 C4 56.7(7) no . . . . C1 C2 C3 Pd1 -102.0(10) no . . . . C1 C2 C3 C4 -45.3(14) no . . . . Pd1 C3 C4 Pd1 0.00(3) no . . . . Pd1 C3 C4 C5 96.1(8) no . . . . C2 C3 C4 Pd1 -56.6(8) no . . . . C2 C3 C4 C5 39.5(13) no . . . . Pd1 C4 C5 Pd2 -0.0(7) no . . . . Pd1 C4 C5 C6 79.3(8) no . . . . C3 C4 C5 Pd2 -75.8(10) no . . . . C3 C4 C5 C6 3.5(13) no . . . . Pd2 C5 C6 Pd2 0.00(3) no . . . . Pd2 C5 C6 C7 55.9(8) no . . . . C4 C5 C6 Pd2 -102.1(9) no . . . . C4 C5 C6 C7 -46.2(13) no . . . . Pd2 C6 C7 Pd2 0.00(3) no . . . . Pd2 C6 C7 C1 102.9(9) no . . . . C5 C6 C7 Pd2 -55.7(9) no . . . . C5 C6 C7 C1 47.2(14) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Pd1 Pd2 2.9417(13) no . . Pd1 C7 3.489(10) no . . Pd2 C2 3.509(11) no . . N1 N3 3.253(14) no . . N1 C12 3.523(15) no . . N3 C8 3.555(15) no . . C1 C4 3.238(13) no . . C1 C5 3.216(13) no . . C2 C5 3.135(14) no . . C2 C6 3.172(16) no . . C3 C6 3.189(17) no . . C3 C7 3.230(16) no . . C4 C7 3.159(14) no . . C8 C12 3.486(16) no . . Pd2 N1 3.600(10) no . 1_455 Cl1 C10 3.589(9) no . 1_455 Cl1 C12 3.474(10) no . 4_464 Cl1 C13 3.476(11) no . 4_464 Cl2 F7 3.509(12) no . . Cl2 N1 3.486(9) no . 4_464 Cl2 N2 3.414(8) no . 4_464 Cl2 C10 3.433(10) no . 4_464 F1 C2 3.334(14) no . 3_665 F1 C3 3.493(14) no . 3_665 F1 C7 3.460(11) no . 3_565 F1 C15 3.365(13) no . 2_645 F1 C16 3.068(13) no . 3_565 F2 N1 3.586(11) no . . F2 C5 3.342(12) no . 1_655 F2 C8 3.149(12) no . . F2 C9 3.163(12) no . . F2 C11 3.434(13) no . 2_645 F2 C15 3.479(13) no . 2_645 F3 C1 3.543(12) no . 3_565 F3 C4 3.465(11) no . . F3 C11 3.491(13) no . 2_645 F3 C15 3.187(15) no . 2_545 F4 F4 3.261(8) no . 3_665 F4 C3 3.359(11) no . . F4 C3 3.432(13) no . 3_665 F4 C4 3.198(12) no . . F4 C5 3.413(11) no . 1_655 F4 C6 3.124(12) no . 1_655 F4 C6 3.089(11) no . 3_565 F4 C7 3.443(11) no . 3_565 F5 N4 3.487(10) no . . F5 C14 3.162(11) no . . F5 C15 3.347(13) no . . F5 C16 3.341(13) no . . F6 C9 3.488(19) no . 2_555 F6 C11 3.27(2) no . 1_455 F6 C13 3.347(15) no . 2_555 F7 Cl2 3.509(12) no . . F7 C9 3.340(14) no . 4_464 F7 C13 3.53(2) no . 4_564 F7 C16 3.413(17) no . . F8 C9 3.176(14) no . 2_655 F8 C11 3.425(14) no . . F8 C13 3.550(13) no . 2_555 F8 C13 3.564(16) no . 4_564 N1 Pd2 3.600(10) no . 1_655 N1 Cl2 3.486(9) no . 4_665 N1 F2 3.586(11) no . . N2 Cl2 3.414(8) no . 4_665 N3 C9 3.569(15) no . 1_455 N4 F5 3.487(10) no . . C1 F3 3.543(12) no . 3_565 C2 F1 3.334(14) no . 3_665 C3 F1 3.493(14) no . 3_665 C3 F4 3.359(11) no . . C3 F4 3.432(13) no . 3_665 C3 C4 3.346(12) no . 3_565 C3 C5 3.478(13) no . 3_565 C4 F3 3.465(11) no . . C4 F4 3.198(12) no . . C4 C3 3.346(12) no . 3_565 C4 C4 3.550(12) no . 3_565 C5 F2 3.342(12) no . 1_455 C5 F4 3.413(11) no . 1_455 C5 C3 3.478(13) no . 3_565 C6 F4 3.124(12) no . 1_455 C6 F4 3.089(11) no . 3_565 C7 F1 3.460(11) no . 3_565 C7 F4 3.443(11) no . 3_565 C8 F2 3.149(12) no . . C9 F2 3.163(12) no . . C9 F6 3.488(19) no . 2_545 C9 F7 3.340(14) no . 4_665 C9 F8 3.176(14) no . 2_645 C9 N3 3.569(15) no . 1_655 C9 C12 3.598(15) no . 1_655 C10 Cl1 3.589(9) no . 1_655 C10 Cl2 3.433(10) no . 4_665 C11 F2 3.434(13) no . 2_655 C11 F3 3.491(13) no . 2_655 C11 F6 3.27(2) no . 1_655 C11 F8 3.425(14) no . . C12 Cl1 3.474(10) no . 4_665 C12 C9 3.598(15) no . 1_455 C13 Cl1 3.476(11) no . 4_665 C13 F6 3.347(15) no . 2_545 C13 F7 3.53(2) no . 4_565 C13 F8 3.550(13) no . 2_545 C13 F8 3.564(16) no . 4_565 C14 F5 3.162(11) no . . C15 F1 3.365(13) no . 2_655 C15 F2 3.479(13) no . 2_655 C15 F3 3.187(15) no . 2_555 C15 F5 3.347(13) no . . C16 F1 3.068(13) no . 3_565 C16 F5 3.341(13) no . . C16 F7 3.413(17) no . . Pd1 H1B 3.1777 no . . Pd2 H1B 3.1938 no . . N1 H4 3.1851 no . . N1 H9A 3.0376 no . . N1 H9B 3.0467 no . . N1 H9C 3.0479 no . . N2 H1B 3.1614 no . . N2 H2 3.1892 no . . N2 H11A 3.0383 no . . N2 H11B 3.0254 no . . N2 H11C 3.0439 no . . N3 H5 3.3075 no . . N3 H13A 3.0445 no . . N3 H13B 3.0589 no . . N3 H13C 3.0455 no . . N4 H1B 3.3326 no . . N4 H7 3.2984 no . . N4 H15A 3.0482 no . . N4 H15B 3.0638 no . . N4 H15C 3.0679 no . . C1 H3 3.4639 no . . C1 H6 3.4318 no . . C2 H4 3.3122 no . . C2 H7 3.4411 no . . C3 H1A 3.1206 no . . C3 H1B 3.3381 no . . C3 H5 3.4238 no . . C4 H2 3.2872 no . . C4 H6 3.4187 no . . C5 H3 3.4741 no . . C5 H7 3.2610 no . . C6 H1A 3.0961 no . . C6 H1B 3.3106 no . . C6 H4 3.3917 no . . C7 H2 3.4391 no . . C7 H5 3.2730 no . . C8 H13C 3.5812 no . . C9 H13A 3.5648 no . . C9 H13C 3.4018 no . . C10 H1B 3.4813 no . . C11 H15A 3.5934 no . . C13 H9C 3.3345 no . . C15 H11A 3.5756 no . . H1A H2 2.3190 no . . H1A H7 2.3350 no . . H1B H2 2.3547 no . . H1B H7 2.3982 no . . H2 H3 2.2933 no . . H3 H4 2.3530 no . . H4 H5 2.3368 no . . H5 H6 2.2862 no . . H6 H7 2.2595 no . . H9A H13A 3.5760 no . . H9A H13C 3.0559 no . . H9C H13A 2.8891 no . . H9C H13C 3.1385 no . . H11A H15A 3.4058 no . . H11A H15C 3.1030 no . . H11C H15A 3.0590 no . . H11C H15C 3.5213 no . . Pd1 H6 2.9000 no . 1_655 Pd1 H7 3.1710 no . 1_655 Cl1 H1B 3.2536 no . 1_455 Cl1 H2 2.9595 no . 1_455 Cl1 H11A 3.5229 no . 1_455 Cl1 H13B 3.2664 no . 4_464 Cl1 H13C 3.1789 no . 4_464 Cl1 H15A 3.4420 no . 4_464 Cl2 H11C 3.4686 no . 4_464 Cl2 H13C 3.5835 no . 4_464 F1 H1A 3.0084 no . 3_565 F1 H2 2.4889 no . 3_665 F1 H3 2.9320 no . 3_665 F1 H7 3.0227 no . 3_565 F1 H11C 3.0714 no . 2_645 F1 H15A 2.4117 no . 2_645 F1 H16B 2.2358 no . 3_565 F2 H3 3.5456 no . 3_665 F2 H5 2.4191 no . 1_655 F2 H6 3.2832 no . 1_655 F2 H9B 2.5449 no . . F2 H9C 3.4032 no . . F2 H11A 3.2878 no . 2_645 F2 H11C 2.7606 no . 2_645 F2 H15A 2.8791 no . 2_645 F2 H15C 3.2130 no . 2_645 F3 H1A 2.7389 no . 3_565 F3 H4 2.4791 no . . F3 H11B 3.5800 no . 2_645 F3 H11C 2.6261 no . 2_645 F3 H15B 2.3397 no . 2_545 F3 H15C 3.2441 no . 2_545 F4 H1A 3.5463 no . 3_565 F4 H3 2.8620 no . . F4 H3 2.4760 no . 3_665 F4 H4 2.4241 no . . F4 H5 2.9260 no . 1_655 F4 H6 2.3638 no . 1_655 F4 H6 2.8476 no . 3_565 F4 H7 3.5042 no . 3_565 F5 H1B 2.8108 no . . F5 H11A 3.0274 no . . F5 H11B 2.7645 no . 1_455 F5 H15C 2.6643 no . . F5 H16A 2.3841 no . . F5 H16B 3.5773 no . . F6 H9C 2.5079 no . 2_555 F6 H11A 3.5127 no . 1_455 F6 H11B 2.3423 no . 1_455 F6 H13A 2.4045 no . 2_555 F6 H13C 2.8305 no . 4_464 F6 H15C 3.1405 no . . F6 H16A 3.0254 no . . F7 H9A 2.3801 no . 4_464 F7 H13A 2.8652 no . 2_555 F7 H13B 2.6910 no . 4_564 F7 H13C 3.0136 no . 4_464 F7 H16A 2.6180 no . . F8 H9A 3.3086 no . 2_655 F8 H9B 2.4504 no . 2_655 F8 H9C 3.3288 no . 2_655 F8 H11A 2.4606 no . . F8 H13A 2.7933 no . 2_555 F8 H13B 2.6003 no . 4_564 F8 H15C 2.9251 no . . N1 H6 3.0606 no . 1_655 N2 H7 2.8905 no . 1_655 N3 H9A 3.3538 no . 1_455 N3 H9B 3.2163 no . 1_455 C1 H15B 3.5554 no . 4_564 C1 H16B 3.1829 no . . C3 H4 3.1937 no . 3_565 C3 H5 3.3708 no . 3_565 C3 H6 3.1871 no . 1_655 C4 H3 3.1713 no . 3_565 C4 H4 3.5776 no . 3_565 C4 H6 3.5847 no . 1_655 C5 H3 2.8719 no . 3_565 C6 H3 3.1377 no . 3_565 C7 H16B 3.2026 no . . C9 H13A 3.5392 no . 3_666 C9 H13B 3.4071 no . 3_666 C10 H7 3.5057 no . 1_655 C11 H9C 3.5270 no . 2_655 C12 H9A 3.1760 no . 1_455 C12 H9B 3.2393 no . 1_455 C13 H9A 3.5391 no . 1_455 C13 H9A 3.4040 no . 3_666 C13 H9C 3.4099 no . 3_666 C14 H11B 3.5360 no . 1_455 C15 H1A 3.5670 no . 4_565 C15 H2 3.5072 no . 4_565 C15 H11B 3.4974 no . 1_455 C15 H11C 3.5416 no . 1_455 C16 H1A 3.3602 no . . C16 H2 3.4709 no . 1_455 C16 H7 3.3155 no . . C16 H13C 3.4088 no . 4_464 B1 H1A 3.2523 no . 3_565 B1 H2 3.5861 no . 3_665 B1 H3 3.1340 no . 3_665 B1 H4 2.9277 no . . B1 H5 3.1348 no . 1_655 B1 H6 3.3490 no . 1_655 B1 H11C 2.9549 no . 2_645 B1 H15A 3.1985 no . 2_645 B1 H15B 3.5913 no . 2_545 B1 H16B 3.4521 no . 3_565 B2 H9A 3.5603 no . 4_464 B2 H11A 3.2347 no . . B2 H11B 3.0719 no . 1_455 B2 H13A 2.8265 no . 2_555 B2 H13B 3.1930 no . 4_564 B2 H13C 3.5346 no . 4_464 B2 H15C 3.0027 no . . B2 H16A 2.8483 no . . H1A F1 3.0084 no . 3_565 H1A F3 2.7389 no . 3_565 H1A F4 3.5463 no . 3_565 H1A C15 3.5670 no . 4_564 H1A C16 3.3602 no . . H1A B1 3.2523 no . 3_565 H1A H15B 2.7276 no . 4_564 H1A H16A 3.3996 no . . H1A H16B 2.6219 no . . H1B Cl1 3.2536 no . 1_655 H1B F5 2.8108 no . . H1B H16A 3.3022 no . . H1B H16B 3.2018 no . . H2 Cl1 2.9595 no . 1_655 H2 F1 2.4889 no . 3_665 H2 C15 3.5072 no . 4_564 H2 C16 3.4709 no . 1_655 H2 B1 3.5861 no . 3_665 H2 H7 3.2777 no . 1_655 H2 H15A 2.9259 no . 4_564 H2 H15B 3.1822 no . 4_564 H2 H16B 2.9469 no . 1_655 H3 F1 2.9320 no . 3_665 H3 F2 3.5456 no . 3_665 H3 F4 2.8620 no . . H3 F4 2.4760 no . 3_665 H3 C4 3.1713 no . 3_565 H3 C5 2.8719 no . 3_565 H3 C6 3.1377 no . 3_565 H3 B1 3.1340 no . 3_665 H3 H4 3.1944 no . 3_565 H3 H5 2.6866 no . 3_565 H3 H6 2.7973 no . 1_655 H3 H6 3.0915 no . 3_565 H4 F3 2.4791 no . . H4 F4 2.4241 no . . H4 C3 3.1937 no . 3_565 H4 C4 3.5776 no . 3_565 H4 B1 2.9277 no . . H4 H3 3.1944 no . 3_565 H4 H6 3.3799 no . 1_655 H5 F2 2.4191 no . 1_455 H5 F4 2.9260 no . 1_455 H5 C3 3.3708 no . 3_565 H5 B1 3.1348 no . 1_455 H5 H3 2.6866 no . 3_565 H5 H9B 3.5887 no . 1_455 H6 Pd1 2.9000 no . 1_455 H6 F2 3.2832 no . 1_455 H6 F4 2.3638 no . 1_455 H6 F4 2.8476 no . 3_565 H6 N1 3.0606 no . 1_455 H6 C3 3.1871 no . 1_455 H6 C4 3.5847 no . 1_455 H6 B1 3.3490 no . 1_455 H6 H3 2.7973 no . 1_455 H6 H3 3.0915 no . 3_565 H6 H4 3.3799 no . 1_455 H7 Pd1 3.1710 no . 1_455 H7 F1 3.0227 no . 3_565 H7 F4 3.5042 no . 3_565 H7 N2 2.8905 no . 1_455 H7 C10 3.5057 no . 1_455 H7 C16 3.3155 no . . H7 H2 3.2777 no . 1_455 H7 H16A 3.3105 no . . H7 H16B 2.5116 no . . H9A F7 2.3801 no . 4_665 H9A F8 3.3086 no . 2_645 H9A N3 3.3538 no . 1_655 H9A C12 3.1760 no . 1_655 H9A C13 3.5391 no . 1_655 H9A C13 3.4040 no . 3_666 H9A B2 3.5603 no . 4_665 H9A H13A 2.9493 no . 3_666 H9A H13B 3.1767 no . 1_655 H9A H13B 3.1077 no . 3_666 H9B F2 2.5449 no . . H9B F8 2.4504 no . 2_645 H9B N3 3.2163 no . 1_655 H9B C12 3.2393 no . 1_655 H9B H5 3.5887 no . 1_655 H9B H11A 3.1310 no . 2_645 H9B H13B 3.4153 no . 3_666 H9C F2 3.4032 no . . H9C F6 2.5079 no . 2_545 H9C F8 3.3288 no . 2_645 H9C C11 3.5270 no . 2_645 H9C C13 3.4099 no . 3_666 H9C H11A 3.2458 no . 2_645 H9C H11B 3.1283 no . 2_645 H9C H13A 3.2856 no . 3_666 H9C H13B 3.1377 no . 3_666 H9C H13C 3.2353 no . 3_666 H11A Cl1 3.5229 no . 1_655 H11A F2 3.2878 no . 2_655 H11A F5 3.0274 no . . H11A F6 3.5127 no . 1_655 H11A F8 2.4606 no . . H11A B2 3.2347 no . . H11A H9B 3.1310 no . 2_655 H11A H9C 3.2458 no . 2_655 H11A H13B 3.5523 no . 4_564 H11B F3 3.5800 no . 2_655 H11B F5 2.7645 no . 1_655 H11B F6 2.3423 no . 1_655 H11B C14 3.5360 no . 1_655 H11B C15 3.4974 no . 1_655 H11B B2 3.0719 no . 1_655 H11B H9C 3.1283 no . 2_655 H11B H15B 3.4042 no . 1_655 H11B H15C 3.0665 no . 1_655 H11B H16A 3.1108 no . 1_655 H11C Cl2 3.4686 no . 4_665 H11C F1 3.0714 no . 2_655 H11C F2 2.7606 no . 2_655 H11C F3 2.6261 no . 2_655 H11C C15 3.5416 no . 1_655 H11C B1 2.9549 no . 2_655 H11C H15B 3.0248 no . 1_655 H11C H15C 3.4630 no . 1_655 H13A F6 2.4045 no . 2_545 H13A F7 2.8652 no . 2_545 H13A F8 2.7933 no . 2_545 H13A C9 3.5392 no . 3_666 H13A B2 2.8265 no . 2_545 H13A H9A 2.9493 no . 3_666 H13A H9C 3.2856 no . 3_666 H13A H13A 3.5867 no . 3_666 H13A H13C 3.3879 no . 3_666 H13B Cl1 3.2664 no . 4_665 H13B F7 2.6910 no . 4_565 H13B F8 2.6003 no . 4_565 H13B C9 3.4071 no . 3_666 H13B B2 3.1930 no . 4_565 H13B H9A 3.1767 no . 1_455 H13B H9A 3.1077 no . 3_666 H13B H9B 3.4153 no . 3_666 H13B H9C 3.1377 no . 3_666 H13B H11A 3.5523 no . 4_565 H13C Cl1 3.1789 no . 4_665 H13C Cl2 3.5835 no . 4_665 H13C F6 2.8305 no . 4_665 H13C F7 3.0136 no . 4_665 H13C C16 3.4088 no . 4_665 H13C B2 3.5346 no . 4_665 H13C H9C 3.2353 no . 3_666 H13C H13A 3.3879 no . 3_666 H13C H16A 3.1235 no . 4_665 H15A Cl1 3.4420 no . 4_665 H15A F1 2.4117 no . 2_655 H15A F2 2.8791 no . 2_655 H15A B1 3.1985 no . 2_655 H15A H2 2.9259 no . 4_565 H15A H16B 3.4157 no . 4_665 H15B F3 2.3397 no . 2_555 H15B C1 3.5554 no . 4_565 H15B B1 3.5913 no . 2_555 H15B H1A 2.7276 no . 4_565 H15B H2 3.1822 no . 4_565 H15B H11B 3.4042 no . 1_455 H15B H11C 3.0248 no . 1_455 H15C F2 3.2130 no . 2_655 H15C F3 3.2441 no . 2_555 H15C F5 2.6643 no . . H15C F6 3.1405 no . . H15C F8 2.9251 no . . H15C B2 3.0027 no . . H15C H11B 3.0665 no . 1_455 H15C H11C 3.4630 no . 1_455 H16A F5 2.3841 no . . H16A F6 3.0254 no . . H16A F7 2.6180 no . . H16A B2 2.8483 no . . H16A H1A 3.3996 no . . H16A H1B 3.3022 no . . H16A H7 3.3105 no . . H16A H11B 3.1108 no . 1_455 H16A H13C 3.1235 no . 4_464 H16B F1 2.2358 no . 3_565 H16B F5 3.5773 no . . H16B C1 3.1829 no . . H16B C7 3.2026 no . . H16B B1 3.4521 no . 3_565 H16B H1A 2.6219 no . . H16B H1B 3.2018 no . . H16B H2 2.9469 no . 1_455 H16B H7 2.5116 no . . H16B H15A 3.4157 no . 4_464 _database_code_depnum_ccdc_archive 'CCDC 921349' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_General #TrackingRef '6-phen.cif' _audit_creation_date 2012-12-11 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== data_usui14 #TrackingRef '6-phen.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C32 H27 B2 F8 N5 O2 Pd2' _chemical_formula_moiety 'C32 H27 B2 F8 N5 O2 Pd2' _chemical_formula_weight 900.00 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.0157(13) _cell_length_b 12.3275(15) _cell_length_c 13.8358(17) _cell_angle_alpha 113.360(4) _cell_angle_beta 104.512(4) _cell_angle_gamma 102.553(4) _cell_volume 1560.2(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7826 _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 27.44 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.916 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 888.00 _exptl_absorpt_coefficient_mu 1.243 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.625 _exptl_absorpt_correction_T_max 0.830 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 12301 _diffrn_reflns_av_R_equivalents 0.0576 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5461 _reflns_number_gt 4142 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0750 _refine_ls_wR_factor_ref 0.2036 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5460 _refine_ls_number_parameters 461 _refine_ls_goodness_of_fit_ref 1.172 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0001P)^2^+36.4146P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.610 _refine_diff_density_min -1.900 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.0013 0.0007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pd Pd -0.9988 1.0072 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.09509(9) 0.19773(8) 0.46514(7) 0.0308(3) Uani 1.0 2 d . . . Pd2 Pd 0.11429(10) 0.21694(8) 0.26669(7) 0.0323(3) Uani 1.0 2 d . . . F1 F 0.6231(11) 0.4312(10) 0.9077(8) 0.073(3) Uani 1.0 2 d . . . F2 F 0.7631(7) 0.4206(7) 0.8105(7) 0.048(2) Uani 1.0 2 d . . . F3 F 0.5618(9) 0.2621(8) 0.7364(9) 0.071(3) Uani 1.0 2 d . . . F4 F 0.5722(8) 0.4541(9) 0.7509(7) 0.053(2) Uani 1.0 2 d . . . F5 F 0.642(3) 0.263(3) 0.4144(13) 0.260(15) Uani 1.0 2 d . . . F6 F 0.7371(13) 0.3019(12) 0.3121(17) 0.150(8) Uani 1.0 2 d . . . F7 F 0.5694(11) 0.1290(10) 0.2391(15) 0.128(6) Uani 1.0 2 d . . . F8 F 0.5381(9) 0.3153(8) 0.2991(8) 0.064(3) Uani 1.0 2 d . . . O1 O 0.5966(11) 0.2233(9) 1.0085(8) 0.051(3) Uani 1.0 2 d . . . O2 O 0.7837(10) 0.3849(9) 1.1243(9) 0.049(3) Uani 1.0 2 d . . . N1 N 0.1726(10) 0.0546(10) 0.4644(8) 0.033(3) Uani 1.0 2 d . . . N2 N -0.0766(9) 0.0324(9) 0.3539(8) 0.023(2) Uani 1.0 2 d . . . N3 N 0.1675(10) 0.0539(9) 0.2125(8) 0.030(3) Uani 1.0 2 d . . . N4 N -0.0698(10) 0.0797(9) 0.1376(8) 0.028(3) Uani 1.0 2 d . . . N5 N 0.6581(11) 0.3349(10) 1.0793(9) 0.035(3) Uani 1.0 2 d . . . C1 C 0.3445(17) 0.3770(16) 0.4962(16) 0.070(5) Uani 1.0 2 d . . . C2 C 0.2648(15) 0.3685(13) 0.5612(14) 0.055(4) Uani 1.0 2 d . . . C3 C 0.1520(18) 0.3940(13) 0.5621(11) 0.053(5) Uani 1.0 2 d . . . C4 C 0.0478(15) 0.3590(12) 0.4638(13) 0.048(4) Uani 1.0 2 d . . . C5 C 0.0551(16) 0.3725(11) 0.3631(12) 0.046(4) Uani 1.0 2 d . . . C6 C 0.1794(18) 0.4147(13) 0.3511(12) 0.052(4) Uani 1.0 2 d . . . C7 C 0.2857(15) 0.3777(13) 0.3861(13) 0.060(6) Uani 1.0 2 d . . . C8 C 0.2964(13) 0.0690(15) 0.5229(11) 0.043(4) Uani 1.0 2 d . . . C9 C 0.3358(16) -0.0346(18) 0.5062(13) 0.056(5) Uani 1.0 2 d . . . C10 C 0.2500(14) -0.1563(16) 0.4260(11) 0.044(4) Uani 1.0 2 d . . . C11 C 0.1206(13) -0.1723(13) 0.3624(10) 0.034(3) Uani 1.0 2 d . . . C12 C 0.0206(15) -0.2931(13) 0.2750(12) 0.043(4) Uani 1.0 2 d . . . C13 C -0.1037(14) -0.3028(12) 0.2200(11) 0.036(3) Uani 1.0 2 d . . . C14 C -0.1435(12) -0.1959(10) 0.2456(9) 0.026(3) Uani 1.0 2 d . . . C15 C -0.2717(13) -0.2012(13) 0.1938(10) 0.037(3) Uani 1.0 2 d . . . C16 C -0.3020(12) -0.0918(12) 0.2227(10) 0.034(3) Uani 1.0 2 d . . . C17 C -0.2007(12) 0.0237(11) 0.3012(10) 0.029(3) Uani 1.0 2 d . . . C18 C -0.0477(11) -0.0761(11) 0.3277(9) 0.026(3) Uani 1.0 2 d . . . C19 C 0.0846(13) -0.0641(12) 0.3866(10) 0.034(3) Uani 1.0 2 d . . . C20 C 0.2875(13) 0.0419(13) 0.2522(10) 0.037(3) Uani 1.0 2 d . . . C21 C 0.3007(13) -0.0739(13) 0.2138(11) 0.036(3) Uani 1.0 2 d . . . C22 C 0.1965(13) -0.1803(13) 0.1304(10) 0.035(3) Uani 1.0 2 d . . . C23 C 0.0718(12) -0.1722(11) 0.0832(10) 0.030(3) Uani 1.0 2 d . . . C24 C -0.0448(12) -0.2792(11) -0.0072(9) 0.031(3) Uani 1.0 2 d . . . C25 C -0.1592(12) -0.2632(11) -0.0489(10) 0.030(3) Uani 1.0 2 d . . . C26 C -0.1732(12) -0.1422(11) -0.0038(9) 0.026(3) Uani 1.0 2 d . . . C27 C -0.2938(12) -0.1213(12) -0.0430(10) 0.030(3) Uani 1.0 2 d . . . C28 C -0.2981(13) -0.0022(13) 0.0070(10) 0.036(3) Uani 1.0 2 d . . . C29 C -0.1867(13) 0.0942(12) 0.0961(10) 0.033(3) Uani 1.0 2 d . . . C30 C -0.0634(12) -0.0371(11) 0.0865(9) 0.025(3) Uani 1.0 2 d . . . C31 C 0.0608(11) -0.0531(10) 0.1280(9) 0.021(3) Uani 1.0 2 d . . . C32 C 0.5750(12) 0.4137(11) 1.1134(10) 0.030(3) Uani 1.0 2 d . . . B1 B 0.6250(13) 0.3913(15) 0.8007(15) 0.039(4) Uani 1.0 2 d . . . B2 B 0.6254(14) 0.2549(14) 0.3196(15) 0.039(4) Uani 1.0 2 d . . . H1A H 0.3770 0.3053 0.4793 0.0841 Uiso 1.0 2 calc R . . H1B H 0.4245 0.4553 0.5457 0.0841 Uiso 1.0 2 calc R . . H2 H 0.3183 0.3776 0.6358 0.0659 Uiso 1.0 2 calc R . . H3 H 0.1383 0.4283 0.6356 0.0636 Uiso 1.0 2 calc R . . H4 H -0.0378 0.3615 0.4752 0.0580 Uiso 1.0 2 calc R . . H5 H -0.0233 0.3843 0.3191 0.0549 Uiso 1.0 2 calc R . . H6 H 0.1850 0.4608 0.3060 0.0629 Uiso 1.0 2 calc R . . H7 H 0.3545 0.3937 0.3532 0.0715 Uiso 1.0 2 calc R . . H8 H 0.3588 0.1515 0.5770 0.0512 Uiso 1.0 2 calc R . . H9 H 0.4238 -0.0215 0.5511 0.0675 Uiso 1.0 2 calc R . . H10 H 0.2781 -0.2266 0.4144 0.0526 Uiso 1.0 2 calc R . . H12 H 0.0432 -0.3670 0.2561 0.0518 Uiso 1.0 2 calc R . . H13 H -0.1668 -0.3835 0.1623 0.0437 Uiso 1.0 2 calc R . . H15 H -0.3393 -0.2805 0.1380 0.0440 Uiso 1.0 2 calc R . . H16 H -0.3906 -0.0959 0.1894 0.0412 Uiso 1.0 2 calc R . . H17 H -0.2202 0.0990 0.3179 0.0349 Uiso 1.0 2 calc R . . H20 H 0.3632 0.1152 0.3075 0.0445 Uiso 1.0 2 calc R . . H21 H 0.3842 -0.0801 0.2459 0.0436 Uiso 1.0 2 calc R . . H22 H 0.2077 -0.2599 0.1040 0.0418 Uiso 1.0 2 calc R . . H24 H -0.0400 -0.3614 -0.0371 0.0368 Uiso 1.0 2 calc R . . H25 H -0.2331 -0.3341 -0.1102 0.0359 Uiso 1.0 2 calc R . . H27 H -0.3708 -0.1895 -0.1034 0.0361 Uiso 1.0 2 calc R . . H28 H -0.3772 0.0136 -0.0198 0.0431 Uiso 1.0 2 calc R . . H29 H -0.1919 0.1759 0.1307 0.0398 Uiso 1.0 2 calc R . . H32A H 0.5692 0.4217 1.1853 0.0359 Uiso 1.0 2 calc R . . H32B H 0.4847 0.3732 1.0543 0.0359 Uiso 1.0 2 calc R . . H32C H 0.6168 0.4979 1.1228 0.0359 Uiso 1.0 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pd1 0.0357(6) 0.0243(5) 0.0195(5) -0.0032(4) 0.0083(4) 0.0068(4) Pd2 0.0429(6) 0.0198(5) 0.0202(5) -0.0026(4) 0.0106(4) 0.0047(4) F1 0.092(8) 0.098(8) 0.052(6) 0.043(7) 0.041(6) 0.045(6) F2 0.021(4) 0.035(5) 0.072(6) 0.002(4) 0.013(4) 0.017(4) F3 0.036(5) 0.035(5) 0.096(8) -0.010(4) 0.001(5) 0.014(5) F4 0.050(5) 0.072(6) 0.056(5) 0.034(5) 0.017(5) 0.042(5) F5 0.52(5) 0.32(3) 0.090(11) 0.31(3) 0.129(19) 0.149(16) F6 0.073(9) 0.080(9) 0.29(3) 0.037(7) 0.101(12) 0.060(12) F7 0.051(7) 0.036(6) 0.236(17) 0.019(5) 0.029(9) 0.022(8) F8 0.059(6) 0.039(5) 0.071(6) 0.028(5) 0.002(5) 0.012(5) O1 0.064(7) 0.030(6) 0.042(6) 0.013(5) 0.017(5) 0.006(5) O2 0.044(6) 0.034(6) 0.058(6) 0.014(5) 0.010(5) 0.018(5) N1 0.027(6) 0.042(6) 0.023(5) -0.003(5) 0.008(5) 0.017(5) N2 0.024(5) 0.025(5) 0.021(5) 0.004(4) 0.013(4) 0.011(4) N3 0.029(6) 0.031(6) 0.021(5) -0.000(5) 0.010(5) 0.010(5) N4 0.041(6) 0.023(5) 0.020(5) 0.007(5) 0.013(5) 0.012(4) N5 0.044(7) 0.028(6) 0.036(6) 0.015(5) 0.016(6) 0.018(5) C1 0.051(11) 0.038(9) 0.086(14) -0.001(8) 0.018(10) 0.011(9) C2 0.040(9) 0.030(8) 0.054(10) -0.016(7) -0.009(8) 0.014(7) C3 0.080(12) 0.028(8) 0.021(7) -0.003(8) 0.014(8) -0.001(6) C4 0.051(9) 0.024(7) 0.058(10) 0.003(6) 0.032(8) 0.007(7) C5 0.061(10) 0.012(6) 0.044(8) 0.009(6) 0.011(7) 0.002(6) C6 0.088(13) 0.029(8) 0.041(8) 0.016(8) 0.035(9) 0.012(7) C7 0.038(9) 0.036(8) 0.048(9) -0.024(7) 0.029(8) -0.021(7) C8 0.021(7) 0.063(10) 0.036(7) 0.001(7) 0.003(6) 0.028(7) C9 0.041(9) 0.101(14) 0.043(9) 0.023(9) 0.021(8) 0.047(10) C10 0.042(8) 0.077(11) 0.037(8) 0.031(8) 0.024(7) 0.039(8) C11 0.047(8) 0.047(8) 0.033(7) 0.022(7) 0.028(7) 0.030(7) C12 0.059(10) 0.042(8) 0.048(8) 0.023(7) 0.032(8) 0.030(7) C13 0.052(9) 0.030(7) 0.041(7) 0.011(6) 0.030(7) 0.023(6) C14 0.036(7) 0.024(6) 0.019(6) 0.003(5) 0.009(5) 0.015(5) C15 0.040(8) 0.039(8) 0.028(7) 0.001(6) 0.019(6) 0.016(6) C16 0.026(7) 0.046(8) 0.036(7) 0.008(6) 0.013(6) 0.025(7) C17 0.035(7) 0.032(7) 0.033(7) 0.010(6) 0.023(6) 0.022(6) C18 0.028(6) 0.027(6) 0.019(6) 0.000(5) 0.009(5) 0.012(5) C19 0.041(8) 0.045(8) 0.026(6) 0.014(6) 0.017(6) 0.026(6) C20 0.034(8) 0.040(8) 0.016(6) -0.004(6) 0.006(6) 0.005(6) C21 0.027(7) 0.060(9) 0.035(7) 0.018(7) 0.015(6) 0.031(7) C22 0.036(8) 0.048(8) 0.033(7) 0.024(7) 0.018(6) 0.023(6) C23 0.028(7) 0.033(7) 0.025(6) 0.005(6) 0.011(5) 0.013(6) C24 0.039(8) 0.028(7) 0.020(6) 0.005(6) 0.008(6) 0.013(5) C25 0.033(7) 0.020(6) 0.020(6) 0.002(5) 0.005(5) 0.002(5) C26 0.028(7) 0.027(6) 0.022(6) 0.004(5) 0.008(5) 0.012(5) C27 0.035(7) 0.040(7) 0.027(6) 0.010(6) 0.021(6) 0.022(6) C28 0.040(8) 0.049(8) 0.031(7) 0.016(7) 0.017(6) 0.028(7) C29 0.050(8) 0.035(7) 0.031(7) 0.019(6) 0.023(6) 0.024(6) C30 0.033(7) 0.024(6) 0.020(6) 0.006(5) 0.012(5) 0.011(5) C31 0.020(6) 0.021(6) 0.014(5) -0.002(5) 0.003(5) 0.007(5) C32 0.034(7) 0.024(6) 0.031(7) 0.011(5) 0.020(6) 0.009(5) B1 0.010(7) 0.046(9) 0.063(10) 0.015(7) 0.011(7) 0.027(8) B2 0.021(7) 0.033(8) 0.058(10) 0.009(6) 0.009(7) 0.022(8) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pd1 Pd2 2.9025(16) yes . . Pd1 N1 2.118(13) yes . . Pd1 N2 2.116(7) yes . . Pd1 C2 2.126(13) yes . . Pd1 C3 2.096(13) yes . . Pd1 C4 2.168(17) yes . . Pd2 N3 2.117(12) yes . . Pd2 N4 2.112(8) yes . . Pd2 C5 2.199(16) yes . . Pd2 C6 2.094(14) yes . . Pd2 C7 2.106(11) yes . . F1 B1 1.37(3) yes . . F2 B1 1.443(17) yes . . F3 B1 1.377(17) yes . . F4 B1 1.35(3) yes . . F5 B2 1.24(3) yes . . F6 B2 1.29(3) yes . . F7 B2 1.378(17) yes . . F8 B2 1.38(3) yes . . O1 N5 1.227(12) yes . . O2 N5 1.255(15) yes . . N1 C8 1.332(17) yes . . N1 C19 1.360(13) yes . . N2 C17 1.337(16) yes . . N2 C18 1.370(17) yes . . N3 C20 1.362(19) yes . . N3 C31 1.380(11) yes . . N4 C29 1.352(19) yes . . N4 C30 1.357(16) yes . . N5 C32 1.498(19) yes . . C1 C2 1.42(3) yes . . C1 C7 1.50(3) yes . . C2 C3 1.35(3) yes . . C3 C4 1.37(2) yes . . C4 C5 1.48(3) yes . . C5 C6 1.43(3) yes . . C6 C7 1.39(3) yes . . C8 C9 1.39(3) yes . . C9 C10 1.38(2) yes . . C10 C11 1.40(2) yes . . C11 C12 1.444(15) yes . . C11 C19 1.41(3) yes . . C12 C13 1.34(3) yes . . C13 C14 1.42(2) yes . . C14 C15 1.388(19) yes . . C14 C18 1.406(12) yes . . C15 C16 1.39(3) yes . . C16 C17 1.388(14) yes . . C18 C19 1.424(18) yes . . C20 C21 1.37(3) yes . . C21 C22 1.361(14) yes . . C22 C23 1.41(2) yes . . C23 C24 1.451(13) yes . . C23 C31 1.395(18) yes . . C24 C25 1.34(2) yes . . C25 C26 1.431(18) yes . . C26 C27 1.42(2) yes . . C26 C30 1.408(12) yes . . C27 C28 1.37(2) yes . . C28 C29 1.373(14) yes . . C30 C31 1.433(18) yes . . C1 H1A 0.990 no . . C1 H1B 0.990 no . . C2 H2 1.000 no . . C3 H3 1.000 no . . C4 H4 1.000 no . . C5 H5 1.000 no . . C6 H6 1.000 no . . C7 H7 1.000 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C24 H24 0.950 no . . C25 H25 0.950 no . . C27 H27 0.950 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Pd2 Pd1 N1 104.2(4) yes . . . Pd2 Pd1 N2 87.8(3) yes . . . Pd2 Pd1 C2 85.9(6) yes . . . Pd2 Pd1 C3 92.4(5) yes . . . Pd2 Pd1 C4 69.9(5) yes . . . N1 Pd1 N2 78.5(4) yes . . . N1 Pd1 C2 104.8(6) yes . . . N1 Pd1 C3 137.9(6) yes . . . N1 Pd1 C4 170.1(6) yes . . . N2 Pd1 C2 173.5(7) yes . . . N2 Pd1 C3 141.5(6) yes . . . N2 Pd1 C4 108.6(5) yes . . . C2 Pd1 C3 37.3(8) yes . . . C2 Pd1 C4 67.5(6) yes . . . C3 Pd1 C4 37.6(6) yes . . . Pd1 Pd2 N3 90.9(4) yes . . . Pd1 Pd2 N4 102.0(4) yes . . . Pd1 Pd2 C5 72.1(5) yes . . . Pd1 Pd2 C6 93.3(5) yes . . . Pd1 Pd2 C7 84.0(6) yes . . . N3 Pd2 N4 79.2(4) yes . . . N3 Pd2 C5 163.0(6) yes . . . N3 Pd2 C6 147.4(6) yes . . . N3 Pd2 C7 110.0(6) yes . . . N4 Pd2 C5 103.2(5) yes . . . N4 Pd2 C6 131.0(6) yes . . . N4 Pd2 C7 169.1(7) yes . . . C5 Pd2 C6 38.9(7) yes . . . C5 Pd2 C7 69.8(6) yes . . . C6 Pd2 C7 38.7(7) yes . . . Pd1 N1 C8 127.8(9) yes . . . Pd1 N1 C19 113.2(9) yes . . . C8 N1 C19 118.8(14) yes . . . Pd1 N2 C17 128.2(9) yes . . . Pd1 N2 C18 112.6(7) yes . . . C17 N2 C18 118.9(8) yes . . . Pd2 N3 C20 129.1(7) yes . . . Pd2 N3 C31 112.6(9) yes . . . C20 N3 C31 118.3(11) yes . . . Pd2 N4 C29 129.4(8) yes . . . Pd2 N4 C30 113.1(8) yes . . . C29 N4 C30 117.4(9) yes . . . O1 N5 O2 124.2(13) yes . . . O1 N5 C32 116.5(11) yes . . . O2 N5 C32 119.3(9) yes . . . C2 C1 C7 120.0(16) yes . . . Pd1 C2 C1 110.3(10) yes . . . Pd1 C2 C3 70.2(8) yes . . . C1 C2 C3 131.6(19) yes . . . Pd1 C3 C2 72.6(9) yes . . . Pd1 C3 C4 74.1(8) yes . . . C2 C3 C4 122.2(16) yes . . . Pd1 C4 C3 68.4(10) yes . . . Pd1 C4 C5 112.2(11) yes . . . C3 C4 C5 128.0(16) yes . . . Pd2 C5 C4 105.7(11) yes . . . Pd2 C5 C6 66.6(9) yes . . . C4 C5 C6 122.7(14) yes . . . Pd2 C6 C5 74.5(8) yes . . . Pd2 C6 C7 71.1(9) yes . . . C5 C6 C7 121.5(17) yes . . . Pd2 C7 C1 113.6(12) yes . . . Pd2 C7 C6 70.2(7) yes . . . C1 C7 C6 129.1(17) yes . . . N1 C8 C9 121.2(11) yes . . . C8 C9 C10 121.7(15) yes . . . C9 C10 C11 117.6(17) yes . . . C10 C11 C12 124.0(15) yes . . . C10 C11 C19 118.1(11) yes . . . C12 C11 C19 117.9(13) yes . . . C11 C12 C13 121.2(15) yes . . . C12 C13 C14 121.9(10) yes . . . C13 C14 C15 124.2(10) yes . . . C13 C14 C18 118.6(12) yes . . . C15 C14 C18 117.2(12) yes . . . C14 C15 C16 120.6(10) yes . . . C15 C16 C17 118.9(12) yes . . . N2 C17 C16 122.1(13) yes . . . N2 C18 C14 122.2(11) yes . . . N2 C18 C19 117.6(9) yes . . . C14 C18 C19 120.2(13) yes . . . N1 C19 C11 122.6(12) yes . . . N1 C19 C18 117.2(13) yes . . . C11 C19 C18 120.2(10) yes . . . N3 C20 C21 121.2(10) yes . . . C20 C21 C22 121.2(14) yes . . . C21 C22 C23 119.8(14) yes . . . C22 C23 C24 124.3(13) yes . . . C22 C23 C31 117.2(9) yes . . . C24 C23 C31 118.5(12) yes . . . C23 C24 C25 120.6(12) yes . . . C24 C25 C26 121.8(9) yes . . . C25 C26 C27 123.9(9) yes . . . C25 C26 C30 119.0(12) yes . . . C27 C26 C30 117.2(12) yes . . . C26 C27 C28 119.6(9) yes . . . C27 C28 C29 119.2(14) yes . . . N4 C29 C28 123.8(13) yes . . . N4 C30 C26 122.8(12) yes . . . N4 C30 C31 118.0(8) yes . . . C26 C30 C31 119.2(11) yes . . . N3 C31 C23 122.2(11) yes . . . N3 C31 C30 117.0(11) yes . . . C23 C31 C30 120.7(8) yes . . . F1 B1 F2 108.2(11) yes . . . F1 B1 F3 110.4(17) yes . . . F1 B1 F4 111.2(14) yes . . . F2 B1 F3 107.5(13) yes . . . F2 B1 F4 106.9(15) yes . . . F3 B1 F4 112.4(12) yes . . . F5 B2 F6 112(2) yes . . . F5 B2 F7 109(2) yes . . . F5 B2 F8 108(2) yes . . . F6 B2 F7 107.4(16) yes . . . F6 B2 F8 111.2(18) yes . . . F7 B2 F8 109.3(11) yes . . . C2 C1 H1A 107.306 no . . . C2 C1 H1B 107.314 no . . . C7 C1 H1A 107.318 no . . . C7 C1 H1B 107.315 no . . . H1A C1 H1B 106.890 no . . . Pd1 C2 H2 111.930 no . . . C1 C2 H2 111.938 no . . . C3 C2 H2 111.925 no . . . Pd1 C3 H3 118.631 no . . . C2 C3 H3 118.631 no . . . C4 C3 H3 118.635 no . . . Pd1 C4 H4 113.136 no . . . C3 C4 H4 113.138 no . . . C5 C4 H4 113.136 no . . . Pd2 C5 H5 116.608 no . . . C4 C5 H5 116.598 no . . . C6 C5 H5 116.608 no . . . Pd2 C6 H6 118.942 no . . . C5 C6 H6 118.946 no . . . C7 C6 H6 118.933 no . . . Pd2 C7 H7 112.090 no . . . C1 C7 H7 112.091 no . . . C6 C7 H7 112.095 no . . . N1 C8 H8 119.420 no . . . C9 C8 H8 119.423 no . . . C8 C9 H9 119.174 no . . . C10 C9 H9 119.170 no . . . C9 C10 H10 121.184 no . . . C11 C10 H10 121.175 no . . . C11 C12 H12 119.417 no . . . C13 C12 H12 119.422 no . . . C12 C13 H13 119.039 no . . . C14 C13 H13 119.057 no . . . C14 C15 H15 119.704 no . . . C16 C15 H15 119.705 no . . . C15 C16 H16 120.542 no . . . C17 C16 H16 120.543 no . . . N2 C17 H17 118.943 no . . . C16 C17 H17 118.937 no . . . N3 C20 H20 119.414 no . . . C21 C20 H20 119.428 no . . . C20 C21 H21 119.411 no . . . C22 C21 H21 119.422 no . . . C21 C22 H22 120.074 no . . . C23 C22 H22 120.077 no . . . C23 C24 H24 119.705 no . . . C25 C24 H24 119.705 no . . . C24 C25 H25 119.077 no . . . C26 C25 H25 119.077 no . . . C26 C27 H27 120.195 no . . . C28 C27 H27 120.207 no . . . C27 C28 H28 120.423 no . . . C29 C28 H28 120.424 no . . . N4 C29 H29 118.073 no . . . C28 C29 H29 118.082 no . . . N5 C32 H32A 109.477 no . . . N5 C32 H32B 109.471 no . . . N5 C32 H32C 109.465 no . . . H32A C32 H32B 109.475 no . . . H32A C32 H32C 109.473 no . . . H32B C32 H32C 109.468 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Pd2 Pd1 N1 C8 97.3(9) no . . . . Pd2 Pd1 N1 C19 -76.8(8) no . . . . N1 Pd1 Pd2 N3 8.7(3) no . . . . N1 Pd1 Pd2 N4 87.9(3) no . . . . N1 Pd1 Pd2 C5 -172.0(3) no . . . . N1 Pd1 Pd2 C6 -139.0(3) no . . . . N1 Pd1 Pd2 C7 -101.3(3) no . . . . Pd2 Pd1 N2 C17 -76.3(9) no . . . . Pd2 Pd1 N2 C18 97.0(7) no . . . . N2 Pd1 Pd2 N3 -68.9(3) no . . . . N2 Pd1 Pd2 N4 10.3(3) no . . . . N2 Pd1 Pd2 C5 110.4(3) no . . . . N2 Pd1 Pd2 C6 143.5(3) no . . . . N2 Pd1 Pd2 C7 -178.9(3) no . . . . Pd2 Pd1 C2 C1 -28.9(10) no . . . . Pd2 Pd1 C2 C3 99.3(8) no . . . . C2 Pd1 Pd2 N3 112.9(5) no . . . . C2 Pd1 Pd2 N4 -167.9(5) no . . . . C2 Pd1 Pd2 C5 -67.8(5) no . . . . C2 Pd1 Pd2 C6 -34.8(5) no . . . . C2 Pd1 Pd2 C7 2.9(5) no . . . . Pd2 Pd1 C3 C2 -80.1(6) no . . . . Pd2 Pd1 C3 C4 51.9(7) no . . . . C3 Pd1 Pd2 N3 149.6(6) no . . . . C3 Pd1 Pd2 N4 -131.2(6) no . . . . C3 Pd1 Pd2 C5 -31.1(6) no . . . . C3 Pd1 Pd2 C6 2.0(6) no . . . . C3 Pd1 Pd2 C7 39.6(6) no . . . . Pd2 Pd1 C4 C3 -123.2(8) no . . . . Pd2 Pd1 C4 C5 0.5(6) no . . . . C4 Pd1 Pd2 N3 -179.7(4) no . . . . C4 Pd1 Pd2 N4 -100.5(4) no . . . . C4 Pd1 Pd2 C5 -0.3(4) no . . . . C4 Pd1 Pd2 C6 32.7(4) no . . . . C4 Pd1 Pd2 C7 70.3(4) no . . . . N1 Pd1 N2 C17 178.8(10) no . . . . N1 Pd1 N2 C18 -7.9(7) no . . . . N2 Pd1 N1 C8 -177.9(11) no . . . . N2 Pd1 N1 C19 7.9(7) no . . . . N1 Pd1 C2 C1 74.7(11) no . . . . N1 Pd1 C2 C3 -157.1(7) no . . . . C2 Pd1 N1 C8 7.8(12) no . . . . C2 Pd1 N1 C19 -166.3(9) no . . . . N1 Pd1 C3 C2 34.2(13) no . . . . N1 Pd1 C3 C4 166.2(6) no . . . . C3 Pd1 N1 C8 -12.7(15) no . . . . C3 Pd1 N1 C19 173.1(9) no . . . . N2 Pd1 C3 C2 -169.6(6) no . . . . N2 Pd1 C3 C4 -37.5(14) no . . . . C3 Pd1 N2 C17 14.8(15) no . . . . C3 Pd1 N2 C18 -172.0(9) no . . . . N2 Pd1 C4 C3 156.4(6) no . . . . N2 Pd1 C4 C5 -79.9(9) no . . . . C4 Pd1 N2 C17 -8.3(11) no . . . . C4 Pd1 N2 C18 165.0(8) no . . . . C2 Pd1 C3 C2 0.0(9) no . . . . C2 Pd1 C3 C4 132.0(15) no . . . . C3 Pd1 C2 C1 -128.2(18) no . . . . C3 Pd1 C2 C3 0.0(8) no . . . . C2 Pd1 C4 C3 -29.1(8) no . . . . C2 Pd1 C4 C5 94.5(10) no . . . . C4 Pd1 C2 C1 -98.9(12) no . . . . C4 Pd1 C2 C3 29.4(8) no . . . . C3 Pd1 C4 C3 0.0(9) no . . . . C3 Pd1 C4 C5 123.6(15) no . . . . C4 Pd1 C3 C2 -132.0(15) no . . . . C4 Pd1 C3 C4 0.0(9) no . . . . Pd1 Pd2 N3 C20 -76.9(10) no . . . . Pd1 Pd2 N3 C31 100.5(7) no . . . . Pd1 Pd2 N4 C29 95.4(10) no . . . . Pd1 Pd2 N4 C30 -89.0(7) no . . . . Pd1 Pd2 C5 C4 0.5(6) no . . . . Pd1 Pd2 C5 C6 119.8(6) no . . . . Pd1 Pd2 C6 C5 -55.8(6) no . . . . Pd1 Pd2 C6 C7 76.1(7) no . . . . Pd1 Pd2 C7 C1 22.1(9) no . . . . Pd1 Pd2 C7 C6 -103.0(7) no . . . . N3 Pd2 N4 C29 -176.0(11) no . . . . N3 Pd2 N4 C30 -0.4(8) no . . . . N4 Pd2 N3 C20 -179.0(11) no . . . . N4 Pd2 N3 C31 -1.6(7) no . . . . N3 Pd2 C6 C5 -152.6(8) no . . . . N3 Pd2 C6 C7 -20.8(16) no . . . . C6 Pd2 N3 C20 20.7(17) no . . . . C6 Pd2 N3 C31 -162.0(10) no . . . . N3 Pd2 C7 C1 -66.7(11) no . . . . N3 Pd2 C7 C6 168.3(6) no . . . . C7 Pd2 N3 C20 7.0(12) no . . . . C7 Pd2 N3 C31 -175.6(8) no . . . . N4 Pd2 C5 C4 99.1(7) no . . . . N4 Pd2 C5 C6 -141.6(6) no . . . . C5 Pd2 N4 C29 21.2(11) no . . . . C5 Pd2 N4 C30 -163.2(8) no . . . . N4 Pd2 C6 C5 53.3(11) no . . . . N4 Pd2 C6 C7 -174.8(5) no . . . . C6 Pd2 N4 C29 -9.9(14) no . . . . C6 Pd2 N4 C30 165.7(9) no . . . . C5 Pd2 C6 C5 0.0(7) no . . . . C5 Pd2 C6 C7 131.8(13) no . . . . C6 Pd2 C5 C4 -119.4(12) no . . . . C6 Pd2 C5 C6 0.0(8) no . . . . C5 Pd2 C7 C1 95.2(11) no . . . . C5 Pd2 C7 C6 -29.9(7) no . . . . C7 Pd2 C5 C4 -89.6(9) no . . . . C7 Pd2 C5 C6 29.8(7) no . . . . C6 Pd2 C7 C1 125.1(17) no . . . . C6 Pd2 C7 C6 0.0(9) no . . . . C7 Pd2 C6 C5 -131.8(14) no . . . . C7 Pd2 C6 C7 0.0(9) no . . . . Pd1 N1 C8 C9 -174.4(9) no . . . . Pd1 N1 C19 C11 172.5(10) no . . . . Pd1 N1 C19 C18 -6.8(16) no . . . . C8 N1 C19 C11 -2(3) no . . . . C8 N1 C19 C18 178.5(13) no . . . . C19 N1 C8 C9 -1(3) no . . . . Pd1 N2 C17 C16 174.5(8) no . . . . Pd1 N2 C18 C14 -172.8(9) no . . . . Pd1 N2 C18 C19 7.0(14) no . . . . C17 N2 C18 C14 1.1(19) no . . . . C17 N2 C18 C19 -179.0(12) no . . . . C18 N2 C17 C16 2(2) no . . . . Pd2 N3 C20 C21 174.0(9) no . . . . Pd2 N3 C31 C23 -177.1(8) no . . . . Pd2 N3 C31 C30 3.4(14) no . . . . C20 N3 C31 C23 0.6(19) no . . . . C20 N3 C31 C30 -178.9(12) no . . . . C31 N3 C20 C21 -3(2) no . . . . Pd2 N4 C29 C28 176.2(9) no . . . . Pd2 N4 C30 C26 -178.2(9) no . . . . Pd2 N4 C30 C31 2.5(15) no . . . . C29 N4 C30 C26 -2(2) no . . . . C29 N4 C30 C31 178.6(12) no . . . . C30 N4 C29 C28 1(3) no . . . . C2 C1 C7 Pd2 -58.0(18) no . . . . C2 C1 C7 C6 25(3) no . . . . C7 C1 C2 Pd1 60.3(19) no . . . . C7 C1 C2 C3 -21(3) no . . . . Pd1 C2 C3 Pd1 0.00(4) no . . . . Pd1 C2 C3 C4 -57.5(13) no . . . . C1 C2 C3 Pd1 100.0(14) no . . . . C1 C2 C3 C4 42(3) no . . . . Pd1 C3 C4 Pd1 0.00(4) no . . . . Pd1 C3 C4 C5 -101.9(14) no . . . . C2 C3 C4 Pd1 56.8(15) no . . . . C2 C3 C4 C5 -45(3) no . . . . Pd1 C4 C5 Pd2 -0.6(10) no . . . . Pd1 C4 C5 C6 -72.6(11) no . . . . C3 C4 C5 Pd2 78.6(16) no . . . . C3 C4 C5 C6 7(3) no . . . . Pd2 C5 C6 Pd2 0.00(3) no . . . . Pd2 C5 C6 C7 -55.7(9) no . . . . C4 C5 C6 Pd2 94.2(13) no . . . . C4 C5 C6 C7 38.5(18) no . . . . Pd2 C6 C7 Pd2 0.00(4) no . . . . Pd2 C6 C7 C1 -104.8(14) no . . . . C5 C6 C7 Pd2 57.3(11) no . . . . C5 C6 C7 C1 -47.5(18) no . . . . N1 C8 C9 C10 2(3) no . . . . C8 C9 C10 C11 -1(3) no . . . . C9 C10 C11 C12 179.3(15) no . . . . C9 C10 C11 C19 -2(3) no . . . . C10 C11 C12 C13 177.3(15) no . . . . C10 C11 C19 N1 4(3) no . . . . C10 C11 C19 C18 -177.3(14) no . . . . C12 C11 C19 N1 -177.6(14) no . . . . C12 C11 C19 C18 2(3) no . . . . C19 C11 C12 C13 -1(3) no . . . . C11 C12 C13 C14 -1(3) no . . . . C12 C13 C14 C15 -178.0(15) no . . . . C12 C13 C14 C18 3(3) no . . . . C13 C14 C15 C16 -179.1(14) no . . . . C13 C14 C18 N2 177.3(13) no . . . . C13 C14 C18 C19 -3(2) no . . . . C15 C14 C18 N2 -2(2) no . . . . C15 C14 C18 C19 178.2(12) no . . . . C18 C14 C15 C16 0(2) no . . . . C14 C15 C16 C17 2(3) no . . . . C15 C16 C17 N2 -3(3) no . . . . N2 C18 C19 N1 -0(2) no . . . . N2 C18 C19 C11 -179.5(12) no . . . . C14 C18 C19 N1 179.7(12) no . . . . C14 C18 C19 C11 0(2) no . . . . N3 C20 C21 C22 3(3) no . . . . C20 C21 C22 C23 -1(3) no . . . . C21 C22 C23 C24 178.8(14) no . . . . C21 C22 C23 C31 -2(3) no . . . . C22 C23 C24 C25 -178.7(14) no . . . . C22 C23 C31 N3 2(2) no . . . . C22 C23 C31 C30 -178.7(12) no . . . . C24 C23 C31 N3 -178.7(12) no . . . . C24 C23 C31 C30 1(2) no . . . . C31 C23 C24 C25 2(2) no . . . . C23 C24 C25 C26 -2(3) no . . . . C24 C25 C26 C27 -178.0(13) no . . . . C24 C25 C26 C30 0(3) no . . . . C25 C26 C27 C28 178.9(13) no . . . . C25 C26 C30 N4 -177.0(12) no . . . . C25 C26 C30 C31 2(2) no . . . . C27 C26 C30 N4 2(2) no . . . . C27 C26 C30 C31 -179.2(12) no . . . . C30 C26 C27 C28 0(2) no . . . . C26 C27 C28 C29 -2(3) no . . . . C27 C28 C29 N4 1(3) no . . . . N4 C30 C31 N3 -4.1(19) no . . . . N4 C30 C31 C23 176.5(11) no . . . . C26 C30 C31 N3 176.6(12) no . . . . C26 C30 C31 C23 -3(2) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 N1 N3 3.468(17) no . . N1 C10 2.80(3) no . . N1 C20 3.44(2) no . . N2 N4 3.283(17) no . . N2 C15 2.772(13) no . . N2 C30 3.501(17) no . . N3 C19 3.47(2) no . . N3 C22 2.777(19) no . . N4 C17 3.18(2) no . . N4 C27 2.795(12) no . . C1 C4 3.13(3) no . . C1 C5 3.23(3) no . . C2 C5 3.14(3) no . . C2 C6 3.14(3) no . . C3 C6 3.11(3) no . . C3 C7 3.11(3) no . . C4 C7 3.07(3) no . . C8 C11 2.762(16) no . . C8 C18 3.599(15) no . . C8 C20 3.60(3) no . . C9 C19 2.70(3) no . . C10 C21 3.59(3) no . . C11 C14 2.840(19) no . . C11 C21 3.55(3) no . . C11 C22 3.48(3) no . . C12 C18 2.80(3) no . . C12 C22 3.56(3) no . . C13 C19 2.801(14) no . . C13 C23 3.58(3) no . . C13 C24 3.47(3) no . . C14 C17 2.77(2) no . . C15 C26 3.45(3) no . . C16 C18 2.737(18) no . . C16 C27 3.57(2) no . . C16 C28 3.58(3) no . . C17 C29 3.31(3) no . . C17 C30 3.56(2) no . . C18 C30 3.52(2) no . . C18 C31 3.357(19) no . . C19 C20 3.59(3) no . . C19 C31 3.58(2) no . . C20 C23 2.770(13) no . . C21 C31 2.725(19) no . . C23 C26 2.834(19) no . . C24 C30 2.821(19) no . . C25 C31 2.801(12) no . . C26 C29 2.742(19) no . . C28 C30 2.74(2) no . . Pd2 C25 3.411(15) no . 2_555 F1 O1 3.363(19) no . . F1 O2 3.402(18) no . . F1 N5 3.028(19) no . . F1 C32 3.10(2) no . . F1 C32 3.23(2) no . 2_667 F2 C10 3.528(17) no . 2_656 F2 C12 3.33(2) no . 2_656 F2 C22 3.46(2) no . 2_656 F2 C24 3.325(12) no . 1_666 F2 C25 3.379(14) no . 1_666 F3 C8 3.164(13) no . . F3 C9 3.543(15) no . . F3 C10 3.50(2) no . 2_656 F3 C15 3.576(19) no . 2_556 F3 C16 3.473(19) no . 2_556 F3 C21 3.23(2) no . 2_656 F3 C22 3.419(19) no . 2_656 F4 F8 3.560(16) no . 2_666 F4 C1 3.39(2) no . . F4 C2 3.356(17) no . . F4 C25 3.511(11) no . 1_666 F4 C32 3.010(18) no . 2_667 F5 C9 3.44(4) no . 2_656 F5 C10 3.11(4) no . 2_656 F6 O2 3.26(3) no . 1_554 F6 N5 3.33(3) no . 1_554 F6 C3 3.217(19) no . 2_666 F6 C4 3.29(2) no . 1_655 F6 C5 3.24(3) no . 1_655 F6 C17 3.59(3) no . 1_655 F6 C29 3.51(3) no . 1_655 F7 C16 3.29(2) no . 1_655 F7 C17 3.17(2) no . 1_655 F7 C20 3.13(2) no . . F7 C21 3.27(2) no . . F7 C27 3.48(2) no . 2_555 F7 C28 3.409(18) no . 2_555 F8 F4 3.560(16) no . 2_666 F8 C1 3.405(17) no . 2_666 F8 C2 3.449(15) no . 2_666 F8 C7 3.41(2) no . . F8 C20 3.567(17) no . . F8 C27 3.349(12) no . 2_555 F8 C32 3.32(2) no . 1_554 O1 F1 3.363(19) no . . O1 C16 3.434(14) no . 2_556 O1 C21 3.505(19) no . 2_656 O1 C22 3.33(2) no . 2_656 O1 C27 3.520(19) no . 2_556 O1 C28 3.23(2) no . 1_656 O1 C29 3.38(2) no . 1_656 O2 F1 3.402(18) no . . O2 F6 3.26(3) no . 1_556 O2 C13 3.343(17) no . 1_666 O2 C22 3.521(17) no . 2_656 O2 C29 3.54(2) no . 1_656 N1 N2 3.400(18) no . 2_556 N1 C18 3.432(18) no . 2_556 N2 N1 3.400(18) no . 2_556 N2 C8 3.57(2) no . 2_556 N2 C19 3.480(19) no . 2_556 N3 C26 3.48(2) no . 2_555 N3 C27 3.29(2) no . 2_555 N3 C28 3.57(2) no . 2_555 N4 C31 3.587(17) no . 2_555 N5 F1 3.028(19) no . . N5 F6 3.33(3) no . 1_556 C1 F4 3.39(2) no . . C1 F8 3.405(17) no . 2_666 C2 F4 3.356(17) no . . C2 F8 3.449(15) no . 2_666 C3 F6 3.217(19) no . 2_666 C4 F6 3.29(2) no . 1_455 C5 F6 3.24(3) no . 1_455 C7 F8 3.41(2) no . . C8 F3 3.164(13) no . . C8 N2 3.57(2) no . 2_556 C8 C16 3.40(3) no . 2_556 C8 C17 3.36(3) no . 2_556 C9 F3 3.543(15) no . . C9 F5 3.44(4) no . 2_656 C9 C9 3.60(3) no . 2_656 C9 C16 3.60(3) no . 2_556 C9 C17 3.33(3) no . 2_556 C10 F2 3.528(17) no . 2_656 C10 F3 3.50(2) no . 2_656 C10 F5 3.11(4) no . 2_656 C12 F2 3.33(2) no . 2_656 C13 O2 3.343(17) no . 1_444 C15 F3 3.576(19) no . 2_556 C16 F3 3.473(19) no . 2_556 C16 F7 3.29(2) no . 1_455 C16 O1 3.434(14) no . 2_556 C16 C8 3.40(3) no . 2_556 C16 C9 3.60(3) no . 2_556 C17 F6 3.59(3) no . 1_455 C17 F7 3.17(2) no . 1_455 C17 C8 3.36(3) no . 2_556 C17 C9 3.33(3) no . 2_556 C18 N1 3.432(18) no . 2_556 C19 N2 3.480(19) no . 2_556 C20 F7 3.13(2) no . . C20 F8 3.567(17) no . . C20 C27 3.41(3) no . 2_555 C20 C28 3.46(2) no . 2_555 C21 F3 3.23(2) no . 2_656 C21 F7 3.27(2) no . . C21 O1 3.505(19) no . 2_656 C21 C28 3.53(3) no . 2_555 C22 F2 3.46(2) no . 2_656 C22 F3 3.419(19) no . 2_656 C22 O1 3.33(2) no . 2_656 C22 O2 3.521(17) no . 2_656 C23 C29 3.41(3) no . 2_555 C24 F2 3.325(12) no . 1_444 C25 Pd2 3.411(15) no . 2_555 C25 F2 3.379(14) no . 1_444 C25 F4 3.511(11) no . 1_444 C26 N3 3.48(2) no . 2_555 C27 F7 3.48(2) no . 2_555 C27 F8 3.349(12) no . 2_555 C27 O1 3.520(19) no . 2_556 C27 N3 3.29(2) no . 2_555 C27 C20 3.41(3) no . 2_555 C28 F7 3.409(18) no . 2_555 C28 O1 3.23(2) no . 1_454 C28 N3 3.57(2) no . 2_555 C28 C20 3.46(2) no . 2_555 C28 C21 3.53(3) no . 2_555 C29 F6 3.51(3) no . 1_455 C29 O1 3.38(2) no . 1_454 C29 O2 3.54(2) no . 1_454 C29 C23 3.41(3) no . 2_555 C30 C30 3.37(2) no . 2_555 C30 C31 3.56(2) no . 2_555 C31 N4 3.587(17) no . 2_555 C31 C30 3.56(2) no . 2_555 C32 F1 3.10(2) no . . C32 F1 3.23(2) no . 2_667 C32 F4 3.010(18) no . 2_667 C32 F8 3.32(2) no . 1_556 Pd1 H1A 3.0231 no . . Pd1 H8 3.2130 no . . Pd1 H17 3.2162 no . . Pd2 H1A 3.1680 no . . Pd2 H20 3.2696 no . . Pd2 H29 3.2393 no . . O1 H32A 2.8288 no . . O1 H32B 2.4062 no . . O1 H32C 3.0432 no . . O2 H32A 2.7685 no . . O2 H32B 3.1460 no . . O2 H32C 2.5384 no . . N1 H1A 3.3020 no . . N1 H2 3.4469 no . . N1 H9 3.2147 no . . N1 H20 3.5453 no . . N2 H4 3.5989 no . . N2 H16 3.2352 no . . N3 H1A 3.4788 no . . N3 H21 3.2267 no . . N4 H5 3.4218 no . . N4 H17 3.2854 no . . N4 H28 3.2513 no . . C1 H3 3.3369 no . . C1 H6 3.4214 no . . C1 H8 3.4010 no . . C1 H20 3.3394 no . . C2 H4 3.2165 no . . C2 H7 3.3685 no . . C2 H8 3.1347 no . . C3 H1A 3.2034 no . . C3 H1B 3.0207 no . . C3 H5 3.3726 no . . C4 H2 3.2115 no . . C4 H6 3.4094 no . . C4 H17 3.2917 no . . C5 H3 3.3855 no . . C5 H7 3.2937 no . . C5 H29 3.1915 no . . C6 H1A 3.3085 no . . C6 H1B 3.0808 no . . C6 H4 3.3732 no . . C7 H2 3.3824 no . . C7 H5 3.3239 no . . C7 H20 3.3557 no . . C8 H1A 3.1902 no . . C8 H2 3.4161 no . . C8 H10 3.2802 no . . C8 H20 3.4659 no . . C10 H8 3.2683 no . . C10 H12 2.7141 no . . C10 H21 3.5168 no . . C11 H9 3.2413 no . . C11 H13 3.2832 no . . C12 H10 2.7258 no . . C12 H22 3.5859 no . . C13 H15 2.6793 no . . C14 H12 3.2677 no . . C14 H16 3.2696 no . . C15 H13 2.6795 no . . C15 H17 3.2442 no . . C17 H15 3.2493 no . . C17 H29 3.5547 no . . C18 H13 3.2830 no . . C18 H15 3.2507 no . . C18 H17 3.1890 no . . C19 H8 3.1775 no . . C19 H10 3.2798 no . . C19 H12 3.3029 no . . C20 H1A 3.2176 no . . C20 H22 3.2314 no . . C22 H20 3.2259 no . . C22 H24 2.7355 no . . C23 H21 3.2548 no . . C23 H25 3.2822 no . . C24 H13 3.4904 no . . C24 H22 2.7276 no . . C25 H27 2.7217 no . . C26 H24 3.2780 no . . C26 H28 3.2785 no . . C27 H16 3.5548 no . . C27 H25 2.7075 no . . C27 H29 3.2144 no . . C28 H16 3.4395 no . . C29 H5 3.3488 no . . C29 H17 3.1608 no . . C29 H27 3.2278 no . . C30 H25 3.2982 no . . C30 H27 3.2808 no . . C30 H29 3.1698 no . . C31 H20 3.2147 no . . C31 H22 3.2588 no . . C31 H24 3.3021 no . . H1A H2 2.3066 no . . H1A H7 2.3870 no . . H1A H8 2.7318 no . . H1A H20 2.5318 no . . H1B H2 2.2427 no . . H1B H7 2.3180 no . . H2 H3 2.2053 no . . H2 H8 2.7478 no . . H3 H4 2.2505 no . . H4 H5 2.3256 no . . H4 H17 2.9400 no . . H5 H6 2.3648 no . . H5 H29 2.6520 no . . H6 H7 2.2549 no . . H7 H20 3.2625 no . . H8 H9 2.3188 no . . H8 H20 3.5889 no . . H9 H10 2.3382 no . . H10 H12 2.5879 no . . H12 H13 2.2709 no . . H12 H22 3.5394 no . . H13 H15 2.5306 no . . H13 H24 3.4650 no . . H15 H16 2.3410 no . . H16 H17 2.3312 no . . H17 H29 3.1508 no . . H20 H21 2.3007 no . . H21 H22 2.3039 no . . H22 H24 2.5949 no . . H24 H25 2.2731 no . . H25 H27 2.5692 no . . H27 H28 2.3299 no . . H28 H29 2.3015 no . . Pd2 H25 3.4007 no . 2_555 F1 H13 3.1963 no . 1_666 F1 H15 3.5601 no . 1_666 F1 H15 3.0292 no . 2_556 F1 H22 3.0904 no . 2_656 F1 H25 3.1170 no . 1_666 F1 H32A 3.4040 no . 2_667 F1 H32B 3.0296 no . . F1 H32B 2.8375 no . 2_667 F1 H32C 2.7796 no . . F1 H32C 2.9427 no . 2_667 F2 H6 2.6518 no . 2_666 F2 H10 2.9209 no . 2_656 F2 H12 2.6377 no . 2_656 F2 H22 2.7147 no . 2_656 F2 H24 2.6561 no . 1_666 F2 H25 2.7646 no . 1_666 F3 H2 3.5377 no . . F3 H8 2.3542 no . . F3 H9 3.1205 no . . F3 H10 3.0186 no . 2_656 F3 H15 3.3378 no . 2_556 F3 H16 3.1266 no . 2_556 F3 H21 2.5277 no . 2_656 F3 H22 2.9310 no . 2_656 F4 H1A 3.2981 no . . F4 H1B 2.9046 no . . F4 H2 2.5838 no . . F4 H6 3.0595 no . 2_666 F4 H7 2.8838 no . 2_666 F4 H8 3.3862 no . . F4 H25 2.5753 no . 1_666 F4 H32A 2.4910 no . 2_667 F4 H32B 3.0106 no . 2_667 F4 H32C 3.0452 no . 2_667 F5 H1A 3.3492 no . . F5 H1B 3.5590 no . 2_666 F5 H4 3.2312 no . 1_655 F5 H9 3.1634 no . 2_656 F5 H10 2.5622 no . 2_656 F5 H17 2.8957 no . 1_655 F5 H20 2.8485 no . . F6 H3 3.0136 no . 2_666 F6 H4 2.6206 no . 1_655 F6 H5 2.5757 no . 1_655 F6 H17 2.6710 no . 1_655 F6 H29 2.7822 no . 1_655 F6 H32A 3.2088 no . 1_554 F7 H16 2.7422 no . 1_655 F7 H17 2.4741 no . 1_655 F7 H20 2.6688 no . . F7 H21 2.9700 no . . F7 H27 2.9376 no . 2_555 F7 H28 3.5462 no . 1_655 F7 H28 2.7776 no . 2_555 F7 H29 3.3912 no . 1_655 F8 H1A 3.4274 no . . F8 H1B 2.6483 no . 2_666 F8 H2 3.4099 no . 2_666 F8 H7 2.5728 no . . F8 H20 2.8429 no . . F8 H27 2.4610 no . 2_555 F8 H32A 2.4555 no . 1_554 O1 H15 3.4292 no . 2_556 O1 H16 2.6531 no . 2_556 O1 H21 3.3402 no . 2_656 O1 H22 3.0142 no . 2_656 O1 H27 3.1160 no . 2_556 O1 H28 2.5498 no . 1_656 O1 H28 3.4460 no . 2_556 O1 H29 2.8344 no . 1_656 O2 H3 2.9532 no . 2_667 O2 H5 2.9885 no . 1_656 O2 H12 3.1645 no . 1_666 O2 H13 2.5913 no . 1_666 O2 H22 2.9517 no . 2_656 O2 H24 3.3598 no . 2_656 O2 H29 2.6814 no . 1_656 N3 H27 3.4857 no . 2_555 N5 H3 3.5633 no . 2_667 N5 H13 3.1470 no . 1_666 N5 H22 3.1761 no . 2_656 N5 H27 3.4466 no . 2_556 N5 H28 3.5330 no . 1_656 N5 H29 3.0012 no . 1_656 C1 H1B 3.2384 no . 2_666 C1 H7 3.3343 no . 2_666 C2 H32A 3.1426 no . 2_667 C3 H5 3.3864 no . 2_566 C3 H32A 3.4788 no . 2_667 C4 H4 3.2397 no . 2_566 C4 H5 3.5143 no . 2_566 C5 H3 3.5812 no . 2_566 C5 H4 3.2336 no . 2_566 C6 H25 3.3260 no . 2_555 C7 H1B 3.0687 no . 2_666 C7 H25 3.5111 no . 2_555 C8 H9 3.5750 no . 2_656 C9 H9 2.9683 no . 2_656 C9 H17 3.2885 no . 2_556 C9 H21 3.4971 no . 2_656 C10 H17 3.4439 no . 2_556 C12 H3 2.9701 no . 2_556 C13 H3 3.0175 no . 2_556 C13 H32C 3.0566 no . 1_444 C14 H32C 3.5271 no . 1_444 C15 H8 3.4046 no . 2_556 C15 H32B 3.1327 no . 2_556 C15 H32C 3.2799 no . 1_444 C16 H8 3.3014 no . 2_556 C16 H21 3.5790 no . 1_455 C17 H9 3.5712 no . 2_556 C20 H27 3.4030 no . 2_555 C20 H28 3.4543 no . 2_555 C21 H9 3.4119 no . 2_656 C21 H16 3.5574 no . 1_655 C21 H28 3.3041 no . 2_555 C22 H28 3.5748 no . 2_555 C23 H29 3.5212 no . 2_555 C24 H6 3.5277 no . 2_555 C25 H6 3.3145 no . 2_555 C25 H32B 3.5167 no . 2_556 C27 H20 3.5811 no . 2_555 C27 H32B 3.2708 no . 2_556 C28 H28 3.5997 no . 2_455 C32 H2 3.0994 no . 2_667 C32 H3 3.5065 no . 2_667 C32 H13 3.0654 no . 1_666 C32 H15 3.5342 no . 1_666 C32 H15 3.2601 no . 2_556 C32 H27 3.0921 no . 2_556 B1 H2 3.4970 no . . B1 H6 3.4510 no . 2_666 B1 H8 3.3682 no . . B1 H10 3.4451 no . 2_656 B1 H15 3.5876 no . 2_556 B1 H22 3.0873 no . 2_656 B1 H25 2.9747 no . 1_666 B1 H32A 3.4533 no . 2_667 B1 H32B 3.4683 no . 2_667 B1 H32C 3.4526 no . 2_667 B2 H1B 3.5532 no . 2_666 B2 H4 3.4287 no . 1_655 B2 H17 2.8268 no . 1_655 B2 H20 2.9507 no . . B2 H27 3.2192 no . 2_555 B2 H32A 3.3270 no . 1_554 H1A F4 3.2981 no . . H1A F5 3.3492 no . . H1A F8 3.4274 no . . H1A H1B 3.4632 no . 2_666 H1A H7 3.5868 no . 2_666 H1B F4 2.9046 no . . H1B F5 3.5590 no . 2_666 H1B F8 2.6483 no . 2_666 H1B C1 3.2384 no . 2_666 H1B C7 3.0687 no . 2_666 H1B B2 3.5532 no . 2_666 H1B H1A 3.4632 no . 2_666 H1B H1B 2.6349 no . 2_666 H1B H7 2.3683 no . 2_666 H1B H32A 3.3924 no . 2_667 H2 F3 3.5377 no . . H2 F4 2.5838 no . . H2 F8 3.4099 no . 2_666 H2 C32 3.0994 no . 2_667 H2 B1 3.4970 no . . H2 H13 3.5806 no . 2_556 H2 H32A 2.4619 no . 2_667 H2 H32C 2.8782 no . 2_667 H3 F6 3.0136 no . 2_666 H3 O2 2.9532 no . 2_667 H3 N5 3.5633 no . 2_667 H3 C5 3.5812 no . 2_566 H3 C12 2.9701 no . 2_556 H3 C13 3.0175 no . 2_556 H3 C32 3.5065 no . 2_667 H3 H5 2.8025 no . 2_566 H3 H12 2.9248 no . 2_556 H3 H13 3.0129 no . 2_556 H3 H32A 3.1174 no . 2_667 H3 H32C 3.3588 no . 2_667 H4 F5 3.2312 no . 1_455 H4 F6 2.6206 no . 1_455 H4 C4 3.2397 no . 2_566 H4 C5 3.2336 no . 2_566 H4 B2 3.4287 no . 1_455 H4 H4 3.0726 no . 2_566 H4 H5 3.0694 no . 2_566 H5 F6 2.5757 no . 1_455 H5 O2 2.9885 no . 1_454 H5 C3 3.3864 no . 2_566 H5 C4 3.5143 no . 2_566 H5 H3 2.8025 no . 2_566 H5 H4 3.0694 no . 2_566 H5 H12 3.4869 no . 1_565 H6 F2 2.6518 no . 2_666 H6 F4 3.0595 no . 2_666 H6 C24 3.5277 no . 2_555 H6 C25 3.3145 no . 2_555 H6 B1 3.4510 no . 2_666 H6 H10 3.3290 no . 1_565 H6 H12 3.0810 no . 1_565 H6 H24 3.2325 no . 2_555 H6 H25 2.7896 no . 2_555 H7 F4 2.8838 no . 2_666 H7 F8 2.5728 no . . H7 C1 3.3343 no . 2_666 H7 H1A 3.5868 no . 2_666 H7 H1B 2.3683 no . 2_666 H7 H25 2.9992 no . 2_555 H7 H27 3.4532 no . 2_555 H8 F3 2.3542 no . . H8 F4 3.3862 no . . H8 C15 3.4046 no . 2_556 H8 C16 3.3014 no . 2_556 H8 B1 3.3682 no . . H8 H16 3.5126 no . 2_556 H9 F3 3.1205 no . . H9 F5 3.1634 no . 2_656 H9 C8 3.5750 no . 2_656 H9 C9 2.9683 no . 2_656 H9 C17 3.5712 no . 2_556 H9 C21 3.4119 no . 2_656 H9 H9 2.5475 no . 2_656 H9 H16 3.4486 no . 2_556 H9 H17 3.4218 no . 2_556 H9 H20 3.3672 no . 2_656 H9 H21 2.6479 no . 2_656 H10 F2 2.9209 no . 2_656 H10 F3 3.0186 no . 2_656 H10 F5 2.5622 no . 2_656 H10 B1 3.4451 no . 2_656 H10 H6 3.3290 no . 1_545 H12 F2 2.6377 no . 2_656 H12 O2 3.1645 no . 1_444 H12 H3 2.9248 no . 2_556 H12 H5 3.4869 no . 1_545 H12 H6 3.0810 no . 1_545 H12 H24 3.4986 no . 2_545 H13 F1 3.1963 no . 1_444 H13 O2 2.5913 no . 1_444 H13 N5 3.1470 no . 1_444 H13 C32 3.0654 no . 1_444 H13 H2 3.5806 no . 2_556 H13 H3 3.0129 no . 2_556 H13 H32A 3.5149 no . 1_444 H13 H32C 2.3058 no . 1_444 H15 F1 3.5601 no . 1_444 H15 F1 3.0292 no . 2_556 H15 F3 3.3378 no . 2_556 H15 O1 3.4292 no . 2_556 H15 C32 3.5342 no . 1_444 H15 C32 3.2601 no . 2_556 H15 B1 3.5876 no . 2_556 H15 H32B 2.3686 no . 2_556 H15 H32C 2.5808 no . 1_444 H15 H32C 3.5765 no . 2_556 H16 F3 3.1266 no . 2_556 H16 F7 2.7422 no . 1_455 H16 O1 2.6531 no . 2_556 H16 C21 3.5574 no . 1_455 H16 H8 3.5126 no . 2_556 H16 H9 3.4486 no . 2_556 H16 H21 2.8047 no . 1_455 H16 H32B 3.4203 no . 2_556 H17 F5 2.8957 no . 1_455 H17 F6 2.6710 no . 1_455 H17 F7 2.4741 no . 1_455 H17 C9 3.2885 no . 2_556 H17 C10 3.4439 no . 2_556 H17 B2 2.8268 no . 1_455 H17 H9 3.4218 no . 2_556 H20 F5 2.8485 no . . H20 F7 2.6688 no . . H20 F8 2.8429 no . . H20 C27 3.5811 no . 2_555 H20 B2 2.9507 no . . H20 H9 3.3672 no . 2_656 H20 H27 3.3096 no . 2_555 H21 F3 2.5277 no . 2_656 H21 F7 2.9700 no . . H21 O1 3.3402 no . 2_656 H21 C9 3.4971 no . 2_656 H21 C16 3.5790 no . 1_655 H21 H9 2.6479 no . 2_656 H21 H16 2.8047 no . 1_655 H21 H28 3.5238 no . 2_555 H22 F1 3.0904 no . 2_656 H22 F2 2.7147 no . 2_656 H22 F3 2.9310 no . 2_656 H22 O1 3.0142 no . 2_656 H22 O2 2.9517 no . 2_656 H22 N5 3.1761 no . 2_656 H22 B1 3.0873 no . 2_656 H24 F2 2.6561 no . 1_444 H24 O2 3.3598 no . 2_656 H24 H6 3.2325 no . 2_555 H24 H12 3.4986 no . 2_545 H25 Pd2 3.4007 no . 2_555 H25 F1 3.1170 no . 1_444 H25 F2 2.7646 no . 1_444 H25 F4 2.5753 no . 1_444 H25 C6 3.3260 no . 2_555 H25 C7 3.5111 no . 2_555 H25 B1 2.9747 no . 1_444 H25 H6 2.7896 no . 2_555 H25 H7 2.9992 no . 2_555 H25 H32A 3.3760 no . 2_556 H25 H32B 3.0487 no . 2_556 H27 F7 2.9376 no . 2_555 H27 F8 2.4610 no . 2_555 H27 O1 3.1160 no . 2_556 H27 N3 3.4857 no . 2_555 H27 N5 3.4466 no . 2_556 H27 C20 3.4030 no . 2_555 H27 C32 3.0921 no . 2_556 H27 B2 3.2192 no . 2_555 H27 H7 3.4532 no . 2_555 H27 H20 3.3096 no . 2_555 H27 H32A 2.7791 no . 2_556 H27 H32B 2.7523 no . 2_556 H28 F7 3.5462 no . 1_455 H28 F7 2.7776 no . 2_555 H28 O1 2.5498 no . 1_454 H28 O1 3.4460 no . 2_556 H28 N5 3.5330 no . 1_454 H28 C20 3.4543 no . 2_555 H28 C21 3.3041 no . 2_555 H28 C22 3.5748 no . 2_555 H28 C28 3.5997 no . 2_455 H28 H21 3.5238 no . 2_555 H28 H28 2.8666 no . 2_455 H29 F6 2.7822 no . 1_455 H29 F7 3.3912 no . 1_455 H29 O1 2.8344 no . 1_454 H29 O2 2.6814 no . 1_454 H29 N5 3.0012 no . 1_454 H29 C23 3.5212 no . 2_555 H32A F1 3.4040 no . 2_667 H32A F4 2.4910 no . 2_667 H32A F6 3.2088 no . 1_556 H32A F8 2.4555 no . 1_556 H32A C2 3.1426 no . 2_667 H32A C3 3.4788 no . 2_667 H32A B1 3.4533 no . 2_667 H32A B2 3.3270 no . 1_556 H32A H1B 3.3924 no . 2_667 H32A H2 2.4619 no . 2_667 H32A H3 3.1174 no . 2_667 H32A H13 3.5149 no . 1_666 H32A H25 3.3760 no . 2_556 H32A H27 2.7791 no . 2_556 H32B F1 3.0296 no . . H32B F1 2.8375 no . 2_667 H32B F4 3.0106 no . 2_667 H32B C15 3.1327 no . 2_556 H32B C25 3.5167 no . 2_556 H32B C27 3.2708 no . 2_556 H32B B1 3.4683 no . 2_667 H32B H15 2.3686 no . 2_556 H32B H16 3.4203 no . 2_556 H32B H25 3.0487 no . 2_556 H32B H27 2.7523 no . 2_556 H32B H32C 3.5029 no . 2_667 H32C F1 2.7796 no . . H32C F1 2.9427 no . 2_667 H32C F4 3.0452 no . 2_667 H32C C13 3.0566 no . 1_666 H32C C14 3.5271 no . 1_666 H32C C15 3.2799 no . 1_666 H32C B1 3.4526 no . 2_667 H32C H2 2.8782 no . 2_667 H32C H3 3.3588 no . 2_667 H32C H13 2.3058 no . 1_666 H32C H15 2.5808 no . 1_666 H32C H15 3.5765 no . 2_556 H32C H32B 3.5029 no . 2_667 _database_code_depnum_ccdc_archive 'CCDC 921350' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_General #TrackingRef '6-phen.cif' _audit_creation_date 2012-12-11 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '8.cif' data_shelxl3 #TrackingRef '8.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H32 N6 Pd3, 2(F6 P), 2(C2 H3 N)' _chemical_formula_sum 'C48 H38 F12 N8 P2 Pd3' _chemical_formula_weight 1336.00 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' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 '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 triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.8333(7) _cell_length_b 14.0677(7) _cell_length_c 15.8338(7) _cell_angle_alpha 70.7030(10) _cell_angle_beta 89.8320(10) _cell_angle_gamma 70.3620(10) _cell_volume 2325.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 18433 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 27.50 _exptl_crystal_description platelet _exptl_crystal_colour blue _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.908 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1316 _exptl_absorpt_coefficient_mu 1.312 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8800 _exptl_absorpt_correction_T_max 0.9373 _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _diffrn_ambient_temperature 103(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22744 _diffrn_reflns_av_R_equivalents 0.0551 _diffrn_reflns_av_sigmaI/netI 0.0732 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 27.49 _reflns_number_total 10598 _reflns_number_gt 8387 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'RAPID AUTO (Rigaku)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_publication_material 'SHELXL97 (Sheldrick, 2008)' _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^)+(0.0963P)^2^+1.1368P] 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 10598 _refine_ls_number_parameters 660 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0742 _refine_ls_R_factor_gt 0.0590 _refine_ls_wR_factor_ref 0.1736 _refine_ls_wR_factor_gt 0.1613 _refine_ls_goodness_of_fit_ref 1.132 _refine_ls_restrained_S_all 1.132 _refine_ls_shift/su_max 0.000 _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 0.07235(3) 0.03861(3) 0.20905(3) 0.02296(12) Uani 1 1 d . . . Pd2 Pd 0.06488(3) 0.22737(3) 0.23087(3) 0.01985(12) Uani 1 1 d . . . Pd3 Pd 0.06029(3) 0.28240(3) 0.39095(3) 0.02271(12) Uani 1 1 d . . . P1 P 0.59795(13) -0.02893(12) 0.31319(11) 0.0290(3) Uani 1 1 d . . . P2 P 0.52407(13) 0.45357(13) 0.21395(10) 0.0292(3) Uani 1 1 d . . . F1 F 0.4856(4) -0.0511(6) 0.2819(4) 0.0866(19) Uani 1 1 d . . . F2 F 0.6847(4) -0.1011(3) 0.2632(3) 0.0464(10) Uani 1 1 d . . . F3 F 0.6272(6) -0.1304(4) 0.4019(3) 0.093(2) Uani 1 1 d . . . F4 F 0.5702(6) 0.0708(4) 0.2249(4) 0.115(3) Uani 1 1 d . . . F5 F 0.5122(3) 0.0419(4) 0.3645(3) 0.0588(13) Uani 1 1 d . . . F6 F 0.7101(4) -0.0083(6) 0.3447(5) 0.107(3) Uani 1 1 d . . . F7 F 0.6315(3) 0.3397(3) 0.2532(3) 0.0545(11) Uani 1 1 d . . . F8 F 0.5198(4) 0.4418(3) 0.1178(3) 0.0473(10) Uani 1 1 d . . . F9 F 0.6216(3) 0.5109(3) 0.1866(2) 0.0430(9) Uani 1 1 d . . . F10 F 0.5291(4) 0.4665(4) 0.3109(3) 0.0471(10) Uani 1 1 d . . . F11 F 0.4266(3) 0.3962(3) 0.2421(3) 0.0421(9) Uani 1 1 d . . . F12 F 0.4164(3) 0.5677(3) 0.1765(3) 0.0514(11) Uani 1 1 d . . . N1 N 0.1691(4) 0.0578(4) 0.0968(3) 0.0245(9) Uani 1 1 d . . . N2 N -0.0682(4) 0.0874(4) 0.1037(3) 0.0292(10) Uani 1 1 d . . . N3 N 0.1834(4) 0.2846(3) 0.1413(3) 0.0206(9) Uani 1 1 d . . . N4 N -0.0573(4) 0.3290(3) 0.1091(3) 0.0229(9) Uani 1 1 d . . . N5 N 0.1668(4) 0.3748(4) 0.3971(3) 0.0255(10) Uani 1 1 d . . . N6 N -0.0759(4) 0.4330(4) 0.3675(3) 0.0250(10) Uani 1 1 d . . . N7 N 0.6859(5) 0.2799(4) 0.5213(4) 0.0376(12) Uani 1 1 d . . . N8 N 0.5183(5) -0.2014(5) 0.1368(4) 0.0475(14) Uani 1 1 d . . . C1 C 0.1931(5) 0.0017(4) 0.3298(3) 0.0252(11) Uani 1 1 d . . . H1 H 0.2612 -0.0463 0.3147 0.030 Uiso 1 1 calc R . . C2 C 0.0920(5) -0.0301(5) 0.3529(4) 0.0263(11) Uani 1 1 d . . . H2 H 0.1020 -0.1021 0.3888 0.032 Uiso 1 1 calc R . . C3 C -0.0242(5) 0.0498(4) 0.3205(4) 0.0251(11) Uani 1 1 d . . . H3 H -0.0876 0.0307 0.3027 0.030 Uiso 1 1 calc R . . C4 C -0.0495(4) 0.1661(4) 0.3136(3) 0.0211(10) Uani 1 1 d . . . H7 H -0.1350 0.2102 0.2862 0.025 Uiso 1 1 calc R . . C5 C -0.0331(5) 0.1722(4) 0.4057(4) 0.0245(11) Uani 1 1 d . . . H4 H -0.1006 0.2137 0.4266 0.029 Uiso 1 1 calc R . . C6 C 0.0783(5) 0.1189(4) 0.4627(4) 0.0259(11) Uani 1 1 d . . . H5 H 0.0820 0.0852 0.5260 0.031 Uiso 1 1 calc R . . C7 C 0.1843(5) 0.1188(4) 0.4201(4) 0.0238(11) Uani 1 1 d . . . H6 H 0.2490 0.1254 0.4502 0.029 Uiso 1 1 calc R . . C8 C 0.1969(5) 0.1084(4) 0.3282(3) 0.0208(10) Uani 1 1 d . . . H8 H 0.2770 0.1124 0.3107 0.025 Uiso 1 1 calc R . . C9 C 0.2853(5) 0.0476(4) 0.0945(4) 0.0256(11) Uani 1 1 d . . . H9 H 0.3374 0.0163 0.1496 0.031 Uiso 1 1 calc R . . C10 C 0.3332(5) 0.0815(5) 0.0132(4) 0.0309(13) Uani 1 1 d . . . H10 H 0.4159 0.0745 0.0138 0.037 Uiso 1 1 calc R . . C11 C 0.2597(5) 0.1245(5) -0.0666(4) 0.0315(13) Uani 1 1 d . . . H11 H 0.2915 0.1465 -0.1219 0.038 Uiso 1 1 calc R . . C12 C 0.1368(5) 0.1363(4) -0.0668(4) 0.0271(12) Uani 1 1 d . . . C13 C 0.0532(6) 0.1841(5) -0.1477(4) 0.0363(14) Uani 1 1 d . . . H12 H 0.0810 0.2067 -0.2047 0.044 Uiso 1 1 calc R . . C14 C -0.0661(6) 0.1971(5) -0.1432(4) 0.0372(14) Uani 1 1 d . . . H13 H -0.1200 0.2284 -0.1975 0.045 Uiso 1 1 calc R . . C15 C -0.1118(5) 0.1647(5) -0.0587(4) 0.0315(13) Uani 1 1 d . . . C16 C -0.2351(5) 0.1786(5) -0.0506(4) 0.0349(14) Uani 1 1 d . . . H14 H -0.2932 0.2113 -0.1025 0.042 Uiso 1 1 calc R . . C17 C -0.2688(5) 0.1437(5) 0.0345(5) 0.0388(15) Uani 1 1 d . . . H15 H -0.3505 0.1498 0.0414 0.047 Uiso 1 1 calc R . . C18 C -0.1841(5) 0.0999(5) 0.1091(4) 0.0332(13) Uani 1 1 d . . . H16 H -0.2095 0.0776 0.1670 0.040 Uiso 1 1 calc R . . C19 C -0.0310(5) 0.1177(5) 0.0212(4) 0.0273(12) Uani 1 1 d . . . C20 C 0.0957(5) 0.1023(4) 0.0168(4) 0.0242(11) Uani 1 1 d . . . C21 C 0.2997(5) 0.2676(4) 0.1583(4) 0.0238(11) Uani 1 1 d . . . H17 H 0.3358 0.2358 0.2192 0.029 Uiso 1 1 calc R . . C22 C 0.3718(5) 0.2945(5) 0.0903(4) 0.0275(12) Uani 1 1 d . . . H18 H 0.4547 0.2811 0.1057 0.033 Uiso 1 1 calc R . . C23 C 0.3221(5) 0.3405(4) 0.0014(4) 0.0268(11) Uani 1 1 d . . . H19 H 0.3704 0.3569 -0.0454 0.032 Uiso 1 1 calc R . . C24 C 0.1980(5) 0.3626(4) -0.0186(4) 0.0236(11) Uani 1 1 d . . . C25 C 0.1367(5) 0.4145(4) -0.1098(4) 0.0277(12) Uani 1 1 d . . . H20 H 0.1810 0.4333 -0.1588 0.033 Uiso 1 1 calc R . . C26 C 0.0161(5) 0.4366(5) -0.1259(4) 0.0307(12) Uani 1 1 d . . . H21 H -0.0226 0.4713 -0.1861 0.037 Uiso 1 1 calc R . . C27 C -0.0542(5) 0.4089(4) -0.0543(3) 0.0233(11) Uani 1 1 d . . . C28 C -0.1796(5) 0.4312(4) -0.0678(4) 0.0280(12) Uani 1 1 d . . . H22 H -0.2220 0.4652 -0.1269 0.034 Uiso 1 1 calc R . . C29 C -0.2397(5) 0.4035(4) 0.0051(4) 0.0266(12) Uani 1 1 d . . . H23 H -0.3244 0.4191 -0.0032 0.032 Uiso 1 1 calc R . . C30 C -0.1756(5) 0.3514(4) 0.0931(4) 0.0258(11) Uani 1 1 d . . . H24 H -0.2187 0.3318 0.1427 0.031 Uiso 1 1 calc R . . C31 C 0.0035(5) 0.3577(4) 0.0363(4) 0.0241(11) Uani 1 1 d . . . C32 C 0.1313(5) 0.3340(4) 0.0535(4) 0.0225(11) Uani 1 1 d . . . C33 C 0.2856(5) 0.3448(5) 0.4137(4) 0.0323(13) Uani 1 1 d . . . H25 H 0.3346 0.2746 0.4162 0.039 Uiso 1 1 calc R . . C34 C 0.3421(5) 0.4124(5) 0.4277(4) 0.0338(13) Uani 1 1 d . . . H26 H 0.4276 0.3875 0.4399 0.041 Uiso 1 1 calc R . . C35 C 0.2732(5) 0.5149(5) 0.4237(4) 0.0332(13) Uani 1 1 d . . . H27 H 0.3107 0.5614 0.4326 0.040 Uiso 1 1 calc R . . C36 C 0.1466(5) 0.5498(5) 0.4061(4) 0.0271(12) Uani 1 1 d . . . C37 C 0.0668(5) 0.6540(5) 0.4027(4) 0.0290(12) Uani 1 1 d . . . H28 H 0.0998 0.7031 0.4121 0.035 Uiso 1 1 calc R . . C38 C -0.0546(5) 0.6835(5) 0.3864(4) 0.0298(12) Uani 1 1 d . . . H29 H -0.1051 0.7532 0.3841 0.036 Uiso 1 1 calc R . . C39 C -0.1085(5) 0.6118(5) 0.3725(4) 0.0280(12) Uani 1 1 d . . . C40 C -0.2328(5) 0.6368(5) 0.3557(4) 0.0315(13) Uani 1 1 d . . . H30 H -0.2875 0.7057 0.3519 0.038 Uiso 1 1 calc R . . C41 C -0.2764(5) 0.5614(5) 0.3445(4) 0.0333(13) Uani 1 1 d . . . H31 H -0.3607 0.5785 0.3315 0.040 Uiso 1 1 calc R . . C42 C -0.1947(5) 0.4603(5) 0.3526(4) 0.0274(12) Uani 1 1 d . . . H32 H -0.2256 0.4081 0.3472 0.033 Uiso 1 1 calc R . . C43 C -0.0326(5) 0.5078(4) 0.3773(4) 0.0248(11) Uani 1 1 d . . . C44 C 0.0959(5) 0.4769(4) 0.3937(3) 0.0236(11) Uani 1 1 d . . . C45 C 0.6212(6) 0.1634(5) 0.4475(4) 0.0385(15) Uani 1 1 d . . . H45A H 0.5661 0.1330 0.4838 0.046 Uiso 1 1 calc R . . H45B H 0.6931 0.1048 0.4444 0.046 Uiso 1 1 calc R . . H45C H 0.5802 0.2083 0.3865 0.046 Uiso 1 1 calc R . . C46 C 0.6570(5) 0.2288(5) 0.4890(4) 0.0331(13) Uani 1 1 d . . . C47 C 0.4121(6) -0.2515(6) 0.2804(5) 0.0482(17) Uani 1 1 d . . . H47A H 0.4051 -0.3219 0.2910 0.058 Uiso 1 1 calc R . . H47B H 0.3313 -0.1968 0.2713 0.058 Uiso 1 1 calc R . . H47C H 0.4594 -0.2548 0.3327 0.058 Uiso 1 1 calc R . . C48 C 0.4720(6) -0.2236(5) 0.2012(5) 0.0380(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.0212(2) 0.0250(2) 0.0250(2) -0.01213(18) 0.00580(17) -0.00776(16) Pd2 0.0168(2) 0.0222(2) 0.0205(2) -0.00905(17) 0.00502(15) -0.00535(15) Pd3 0.0207(2) 0.0253(2) 0.0233(2) -0.01205(17) 0.00539(16) -0.00617(16) P1 0.0230(7) 0.0300(8) 0.0353(8) -0.0166(7) 0.0012(6) -0.0058(6) P2 0.0232(7) 0.0356(8) 0.0296(8) -0.0119(7) 0.0040(6) -0.0108(6) F1 0.056(3) 0.155(6) 0.109(4) -0.100(4) 0.026(3) -0.058(3) F2 0.050(2) 0.048(2) 0.042(2) -0.0262(19) 0.0102(18) -0.0084(18) F3 0.121(5) 0.060(3) 0.047(3) 0.002(2) 0.031(3) 0.011(3) F4 0.108(5) 0.047(3) 0.103(5) 0.033(3) 0.044(4) 0.024(3) F5 0.033(2) 0.070(3) 0.097(4) -0.064(3) 0.019(2) -0.013(2) F6 0.042(3) 0.180(7) 0.178(7) -0.151(6) 0.037(3) -0.050(3) F7 0.037(2) 0.039(2) 0.065(3) -0.003(2) 0.009(2) -0.0015(17) F8 0.053(2) 0.067(3) 0.039(2) -0.028(2) 0.0147(18) -0.034(2) F9 0.042(2) 0.058(2) 0.036(2) -0.0106(18) 0.0061(17) -0.0307(19) F10 0.044(2) 0.077(3) 0.036(2) -0.024(2) 0.0119(17) -0.037(2) F11 0.0382(19) 0.059(2) 0.049(2) -0.0310(19) 0.0188(17) -0.0310(18) F12 0.039(2) 0.040(2) 0.070(3) -0.022(2) -0.002(2) -0.0047(17) N1 0.026(2) 0.023(2) 0.028(2) -0.016(2) 0.0067(19) -0.0062(18) N2 0.024(2) 0.028(2) 0.038(3) -0.015(2) 0.003(2) -0.0101(19) N3 0.020(2) 0.020(2) 0.020(2) -0.0089(18) 0.0030(17) -0.0043(17) N4 0.023(2) 0.017(2) 0.031(2) -0.0109(18) 0.0107(19) -0.0084(17) N5 0.024(2) 0.029(2) 0.027(2) -0.014(2) 0.0079(19) -0.0090(19) N6 0.024(2) 0.026(2) 0.028(2) -0.014(2) 0.0063(19) -0.0075(18) N7 0.037(3) 0.031(3) 0.042(3) -0.012(2) 0.004(2) -0.010(2) N8 0.040(3) 0.054(4) 0.051(4) -0.019(3) 0.009(3) -0.020(3) C1 0.025(3) 0.027(3) 0.022(3) -0.011(2) 0.000(2) -0.005(2) C2 0.028(3) 0.030(3) 0.021(3) -0.011(2) 0.010(2) -0.009(2) C3 0.028(3) 0.028(3) 0.023(3) -0.009(2) 0.008(2) -0.014(2) C4 0.016(2) 0.022(2) 0.020(2) -0.006(2) 0.002(2) -0.0021(19) C5 0.023(2) 0.027(3) 0.029(3) -0.015(2) 0.011(2) -0.010(2) C6 0.031(3) 0.022(3) 0.027(3) -0.011(2) 0.009(2) -0.010(2) C7 0.020(2) 0.019(2) 0.029(3) -0.007(2) 0.000(2) -0.0032(19) C8 0.024(2) 0.024(2) 0.013(2) -0.003(2) 0.003(2) -0.009(2) C9 0.021(2) 0.030(3) 0.026(3) -0.016(2) 0.001(2) -0.003(2) C10 0.027(3) 0.033(3) 0.040(3) -0.020(3) 0.013(3) -0.012(2) C11 0.038(3) 0.034(3) 0.028(3) -0.018(3) 0.012(3) -0.012(3) C12 0.033(3) 0.027(3) 0.024(3) -0.014(2) 0.005(2) -0.010(2) C13 0.050(4) 0.034(3) 0.031(3) -0.016(3) 0.007(3) -0.018(3) C14 0.045(4) 0.036(3) 0.032(3) -0.015(3) -0.004(3) -0.013(3) C15 0.034(3) 0.027(3) 0.038(3) -0.020(3) -0.002(3) -0.008(2) C16 0.031(3) 0.035(3) 0.041(3) -0.018(3) -0.008(3) -0.009(3) C17 0.027(3) 0.034(3) 0.060(4) -0.022(3) 0.002(3) -0.010(3) C18 0.027(3) 0.032(3) 0.044(4) -0.016(3) 0.006(3) -0.011(2) C19 0.027(3) 0.026(3) 0.034(3) -0.017(2) 0.004(2) -0.009(2) C20 0.024(3) 0.025(3) 0.024(3) -0.012(2) 0.002(2) -0.006(2) C21 0.020(2) 0.023(3) 0.028(3) -0.009(2) 0.004(2) -0.007(2) C22 0.022(2) 0.032(3) 0.034(3) -0.015(3) 0.011(2) -0.012(2) C23 0.023(3) 0.028(3) 0.033(3) -0.015(2) 0.012(2) -0.010(2) C24 0.027(3) 0.018(2) 0.025(3) -0.010(2) 0.003(2) -0.004(2) C25 0.034(3) 0.029(3) 0.026(3) -0.015(2) 0.013(2) -0.013(2) C26 0.033(3) 0.031(3) 0.029(3) -0.012(2) 0.007(2) -0.012(2) C27 0.029(3) 0.019(2) 0.023(3) -0.010(2) 0.002(2) -0.007(2) C28 0.025(3) 0.025(3) 0.030(3) -0.007(2) 0.000(2) -0.007(2) C29 0.021(2) 0.028(3) 0.032(3) -0.015(2) -0.003(2) -0.005(2) C30 0.022(2) 0.023(3) 0.034(3) -0.013(2) 0.007(2) -0.006(2) C31 0.024(3) 0.025(3) 0.027(3) -0.016(2) 0.005(2) -0.007(2) C32 0.022(2) 0.026(3) 0.026(3) -0.018(2) 0.006(2) -0.009(2) C33 0.026(3) 0.034(3) 0.041(3) -0.020(3) 0.012(3) -0.010(2) C34 0.024(3) 0.045(4) 0.037(3) -0.019(3) 0.010(3) -0.014(3) C35 0.032(3) 0.043(3) 0.032(3) -0.016(3) 0.007(3) -0.018(3) C36 0.032(3) 0.030(3) 0.022(3) -0.010(2) 0.009(2) -0.013(2) C37 0.040(3) 0.027(3) 0.021(3) -0.007(2) 0.003(2) -0.014(2) C38 0.036(3) 0.028(3) 0.029(3) -0.017(2) 0.006(2) -0.009(2) C39 0.033(3) 0.031(3) 0.019(2) -0.010(2) 0.004(2) -0.008(2) C40 0.032(3) 0.022(3) 0.035(3) -0.013(2) 0.003(3) -0.001(2) C41 0.029(3) 0.031(3) 0.038(3) -0.012(3) 0.002(3) -0.008(2) C42 0.022(3) 0.028(3) 0.032(3) -0.014(2) 0.002(2) -0.005(2) C43 0.027(3) 0.026(3) 0.022(3) -0.009(2) 0.005(2) -0.010(2) C44 0.026(3) 0.025(3) 0.019(2) -0.009(2) 0.002(2) -0.007(2) C45 0.044(4) 0.034(3) 0.039(4) -0.016(3) 0.000(3) -0.013(3) C46 0.027(3) 0.032(3) 0.041(3) -0.015(3) 0.008(3) -0.009(2) C47 0.042(4) 0.048(4) 0.047(4) -0.016(3) 0.011(3) -0.008(3) C48 0.033(3) 0.034(3) 0.048(4) -0.017(3) 0.004(3) -0.010(3) _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 2.102(5) . ? Pd1 C3 2.120(5) . ? Pd1 N2 2.124(5) . ? Pd1 C2 2.139(5) . ? Pd1 C1 2.197(5) . ? Pd1 Pd2 2.7617(6) . ? Pd2 C8 2.042(5) . ? Pd2 C4 2.078(5) . ? Pd2 N3 2.149(4) . ? Pd2 N4 2.158(5) . ? Pd2 Pd3 2.8802(5) . ? Pd3 N6 2.101(4) . ? Pd3 N5 2.115(5) . ? Pd3 C5 2.143(5) . ? Pd3 C6 2.138(5) . ? Pd3 C7 2.167(5) . ? P1 F4 1.558(5) . ? P1 F6 1.566(5) . ? P1 F3 1.573(5) . ? P1 F1 1.579(5) . ? P1 F5 1.592(4) . ? P1 F2 1.593(4) . ? P2 F8 1.587(4) . ? P2 F7 1.596(4) . ? P2 F12 1.598(4) . ? P2 F11 1.601(4) . ? P2 F9 1.601(4) . ? P2 F10 1.608(4) . ? N1 C9 1.336(7) . ? N1 C20 1.367(7) . ? N2 C18 1.330(7) . ? N2 C19 1.355(8) . ? N3 C21 1.327(6) . ? N3 C32 1.369(7) . ? N4 C30 1.333(7) . ? N4 C31 1.375(7) . ? N5 C33 1.325(7) . ? N5 C44 1.381(7) . ? N6 C42 1.327(7) . ? N6 C43 1.365(7) . ? N7 C46 1.140(8) . ? N8 C48 1.156(9) . ? C1 C2 1.418(8) . ? C1 C8 1.510(7) . ? C1 H1 0.9500 . ? C2 C3 1.415(7) . ? C2 H2 0.9500 . ? C3 C4 1.527(7) . ? C3 H3 0.9500 . ? C4 C5 1.505(7) . ? C4 H7 1.0000 . ? C5 C6 1.418(8) . ? C5 H4 0.9500 . ? C6 C7 1.422(8) . ? C6 H5 0.9500 . ? C7 C8 1.511(7) . ? C7 H6 0.9500 . ? C8 H8 1.0000 . ? C9 C10 1.406(8) . ? C9 H9 0.9500 . ? C10 C11 1.366(8) . ? C10 H10 0.9500 . ? C11 C12 1.407(8) . ? C11 H11 0.9500 . ? C12 C20 1.397(8) . ? C12 C13 1.436(8) . ? C13 C14 1.366(9) . ? C13 H12 0.9500 . ? C14 C15 1.432(9) . ? C14 H13 0.9500 . ? C15 C19 1.407(8) . ? C15 C16 1.417(9) . ? C16 C17 1.380(10) . ? C16 H14 0.9500 . ? C17 C18 1.375(9) . ? C17 H15 0.9500 . ? C18 H16 0.9500 . ? C19 C20 1.446(7) . ? C21 C22 1.404(8) . ? C21 H17 0.9500 . ? C22 C23 1.376(8) . ? C22 H18 0.9500 . ? C23 C24 1.409(7) . ? C23 H19 0.9500 . ? C24 C32 1.412(8) . ? C24 C25 1.449(8) . ? C25 C26 1.360(8) . ? C25 H20 0.9500 . ? C26 C27 1.430(8) . ? C26 H21 0.9500 . ? C27 C28 1.412(7) . ? C27 C31 1.427(7) . ? C28 C29 1.369(8) . ? C28 H22 0.9500 . ? C29 C30 1.419(8) . ? C29 H23 0.9500 . ? C30 H24 0.9500 . ? C31 C32 1.440(7) . ? C33 C34 1.402(9) . ? C33 H25 0.9500 . ? C34 C35 1.378(9) . ? C34 H26 0.9500 . ? C35 C36 1.408(8) . ? C35 H27 0.9500 . ? C36 C44 1.413(8) . ? C36 C37 1.435(8) . ? C37 C38 1.354(8) . ? C37 H28 0.9500 . ? C38 C39 1.432(8) . ? C38 H29 0.9500 . ? C39 C40 1.397(8) . ? C39 C43 1.412(8) . ? C40 C41 1.383(9) . ? C40 H30 0.9500 . ? C41 C42 1.389(8) . ? C41 H31 0.9500 . ? C42 H32 0.9500 . ? C43 C44 1.433(7) . ? C45 C46 1.457(9) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C47 C48 1.445(10) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? 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 C3 168.48(19) . . ? N1 Pd1 N2 79.53(18) . . ? C3 Pd1 N2 102.5(2) . . ? N1 Pd1 C2 143.53(19) . . ? C3 Pd1 C2 38.8(2) . . ? N2 Pd1 C2 135.2(2) . . ? N1 Pd1 C1 108.94(19) . . ? C3 Pd1 C1 68.1(2) . . ? N2 Pd1 C1 170.15(19) . . ? C2 Pd1 C1 38.1(2) . . ? N1 Pd1 Pd2 95.06(12) . . ? C3 Pd1 Pd2 73.44(15) . . ? N2 Pd1 Pd2 104.78(13) . . ? C2 Pd1 Pd2 86.83(16) . . ? C1 Pd1 Pd2 70.11(14) . . ? C8 Pd2 C4 83.3(2) . . ? C8 Pd2 N3 96.72(18) . . ? C4 Pd2 N3 176.76(18) . . ? C8 Pd2 N4 166.26(18) . . ? C4 Pd2 N4 101.10(18) . . ? N3 Pd2 N4 78.11(16) . . ? C8 Pd2 Pd1 75.19(15) . . ? C4 Pd2 Pd1 71.19(14) . . ? N3 Pd2 Pd1 105.67(11) . . ? N4 Pd2 Pd1 93.80(12) . . ? C8 Pd2 Pd3 70.44(14) . . ? C4 Pd2 Pd3 70.55(14) . . ? N3 Pd2 Pd3 112.54(11) . . ? N4 Pd2 Pd3 123.29(11) . . ? Pd1 Pd2 Pd3 130.606(18) . . ? N6 Pd3 N5 79.78(17) . . ? N6 Pd3 C5 105.28(19) . . ? N5 Pd3 C5 170.87(19) . . ? N6 Pd3 C6 134.90(19) . . ? N5 Pd3 C6 132.8(2) . . ? C5 Pd3 C6 38.7(2) . . ? N6 Pd3 C7 173.18(19) . . ? N5 Pd3 C7 106.56(19) . . ? C5 Pd3 C7 68.1(2) . . ? C6 Pd3 C7 38.6(2) . . ? N6 Pd3 Pd2 109.26(12) . . ? N5 Pd3 Pd2 115.40(12) . . ? C5 Pd3 Pd2 70.53(14) . . ? C6 Pd3 Pd2 85.83(15) . . ? C7 Pd3 Pd2 70.64(15) . . ? F4 P1 F6 91.0(5) . . ? F4 P1 F3 179.3(3) . . ? F6 P1 F3 88.8(4) . . ? F4 P1 F1 89.5(4) . . ? F6 P1 F1 179.4(4) . . ? F3 P1 F1 90.6(4) . . ? F4 P1 F5 91.7(3) . . ? F6 P1 F5 91.4(2) . . ? F3 P1 F5 89.0(3) . . ? F1 P1 F5 88.9(2) . . ? F4 P1 F2 89.1(3) . . ? F6 P1 F2 88.3(2) . . ? F3 P1 F2 90.3(2) . . ? F1 P1 F2 91.4(3) . . ? F5 P1 F2 179.2(3) . . ? F8 P2 F7 90.5(2) . . ? F8 P2 F12 90.6(2) . . ? F7 P2 F12 178.9(3) . . ? F8 P2 F11 90.5(2) . . ? F7 P2 F11 90.5(2) . . ? F12 P2 F11 89.4(2) . . ? F8 P2 F9 90.0(2) . . ? F7 P2 F9 89.4(2) . . ? F12 P2 F9 90.7(2) . . ? F11 P2 F9 179.5(2) . . ? F8 P2 F10 179.4(2) . . ? F7 P2 F10 89.7(2) . . ? F12 P2 F10 89.2(2) . . ? F11 P2 F10 90.1(2) . . ? F9 P2 F10 89.4(2) . . ? C9 N1 C20 118.0(5) . . ? C9 N1 Pd1 128.4(4) . . ? C20 N1 Pd1 112.7(3) . . ? C18 N2 C19 118.8(5) . . ? C18 N2 Pd1 128.9(4) . . ? C19 N2 Pd1 112.0(4) . . ? C21 N3 C32 117.9(5) . . ? C21 N3 Pd2 129.0(4) . . ? C32 N3 Pd2 112.5(3) . . ? C30 N4 C31 117.7(5) . . ? C30 N4 Pd2 129.4(4) . . ? C31 N4 Pd2 111.9(3) . . ? C33 N5 C44 118.4(5) . . ? C33 N5 Pd3 129.6(4) . . ? C44 N5 Pd3 111.5(3) . . ? C42 N6 C43 117.9(5) . . ? C42 N6 Pd3 128.9(4) . . ? C43 N6 Pd3 113.0(3) . . ? C2 C1 C8 122.8(5) . . ? C2 C1 Pd1 68.7(3) . . ? C8 C1 Pd1 105.8(3) . . ? C2 C1 H1 118.6 . . ? C8 C1 H1 118.6 . . ? Pd1 C1 H1 95.5 . . ? C3 C2 C1 117.4(5) . . ? C3 C2 Pd1 69.9(3) . . ? C1 C2 Pd1 73.2(3) . . ? C3 C2 H2 121.3 . . ? C1 C2 H2 121.3 . . ? Pd1 C2 H2 127.6 . . ? C2 C3 C4 121.2(5) . . ? C2 C3 Pd1 71.3(3) . . ? C4 C3 Pd1 102.7(3) . . ? C2 C3 H3 119.4 . . ? C4 C3 H3 119.4 . . ? Pd1 C3 H3 95.9 . . ? C5 C4 C3 110.5(4) . . ? C5 C4 Pd2 110.5(4) . . ? C3 C4 Pd2 109.6(3) . . ? C5 C4 H7 108.7 . . ? C3 C4 H7 108.7 . . ? Pd2 C4 H7 108.7 . . ? C6 C5 C4 123.2(5) . . ? C6 C5 Pd3 70.5(3) . . ? C4 C5 Pd3 106.0(3) . . ? C6 C5 H4 118.4 . . ? C4 C5 H4 118.4 . . ? Pd3 C5 H4 93.6 . . ? C5 C6 C7 116.3(5) . . ? C5 C6 Pd3 70.8(3) . . ? C7 C6 Pd3 71.8(3) . . ? C5 C6 H5 121.8 . . ? C7 C6 H5 121.8 . . ? Pd3 C6 H5 127.4 . . ? C6 C7 C8 121.9(5) . . ? C6 C7 Pd3 69.6(3) . . ? C8 C7 Pd3 103.7(3) . . ? C6 C7 H6 119.0 . . ? C8 C7 H6 119.0 . . ? Pd3 C7 H6 96.6 . . ? C7 C8 C1 111.1(4) . . ? C7 C8 Pd2 112.9(3) . . ? C1 C8 Pd2 107.7(3) . . ? C7 C8 H8 108.3 . . ? C1 C8 H8 108.3 . . ? Pd2 C8 H8 108.3 . . ? N1 C9 C10 122.2(5) . . ? N1 C9 H9 118.9 . . ? C10 C9 H9 118.9 . . ? C11 C10 C9 119.4(5) . . ? C11 C10 H10 120.3 . . ? C9 C10 H10 120.3 . . ? C10 C11 C12 120.0(5) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C20 C12 C11 117.1(5) . . ? C20 C12 C13 119.6(5) . . ? C11 C12 C13 123.2(5) . . ? C14 C13 C12 120.4(6) . . ? C14 C13 H12 119.8 . . ? C12 C13 H12 119.8 . . ? C13 C14 C15 121.5(6) . . ? C13 C14 H13 119.2 . . ? C15 C14 H13 119.2 . . ? C19 C15 C16 117.7(6) . . ? C19 C15 C14 118.8(6) . . ? C16 C15 C14 123.5(6) . . ? C17 C16 C15 118.6(5) . . ? C17 C16 H14 120.7 . . ? C15 C16 H14 120.7 . . ? C18 C17 C16 119.9(6) . . ? C18 C17 H15 120.1 . . ? C16 C17 H15 120.1 . . ? N2 C18 C17 122.9(6) . . ? N2 C18 H16 118.5 . . ? C17 C18 H16 118.5 . . ? N2 C19 C15 122.1(5) . . ? N2 C19 C20 118.0(5) . . ? C15 C19 C20 119.9(5) . . ? N1 C20 C12 123.2(5) . . ? N1 C20 C19 117.0(5) . . ? C12 C20 C19 119.7(5) . . ? N3 C21 C22 123.1(5) . . ? N3 C21 H17 118.4 . . ? C22 C21 H17 118.4 . . ? C23 C22 C21 119.8(5) . . ? C23 C22 H18 120.1 . . ? C21 C22 H18 120.1 . . ? C22 C23 C24 118.5(5) . . ? C22 C23 H19 120.7 . . ? C24 C23 H19 120.7 . . ? C23 C24 C32 118.3(5) . . ? C23 C24 C25 122.5(5) . . ? C32 C24 C25 119.2(5) . . ? C26 C25 C24 120.5(5) . . ? C26 C25 H20 119.8 . . ? C24 C25 H20 119.8 . . ? C25 C26 C27 121.7(5) . . ? C25 C26 H21 119.1 . . ? C27 C26 H21 119.1 . . ? C28 C27 C31 117.2(5) . . ? C28 C27 C26 123.6(5) . . ? C31 C27 C26 119.2(5) . . ? C29 C28 C27 119.4(5) . . ? C29 C28 H22 120.3 . . ? C27 C28 H22 120.3 . . ? C28 C29 C30 120.0(5) . . ? C28 C29 H23 120.0 . . ? C30 C29 H23 120.0 . . ? N4 C30 C29 122.7(5) . . ? N4 C30 H24 118.7 . . ? C29 C30 H24 118.7 . . ? N4 C31 C27 123.0(5) . . ? N4 C31 C32 117.7(5) . . ? C27 C31 C32 119.2(5) . . ? N3 C32 C24 122.3(5) . . ? N3 C32 C31 117.5(5) . . ? C24 C32 C31 120.1(5) . . ? N5 C33 C34 122.7(5) . . ? N5 C33 H25 118.7 . . ? C34 C33 H25 118.7 . . ? C35 C34 C33 119.9(5) . . ? C35 C34 H26 120.1 . . ? C33 C34 H26 120.1 . . ? C34 C35 C36 119.1(6) . . ? C34 C35 H27 120.4 . . ? C36 C35 H27 120.4 . . ? C35 C36 C44 117.9(5) . . ? C35 C36 C37 123.4(5) . . ? C44 C36 C37 118.7(5) . . ? C38 C37 C36 121.2(5) . . ? C38 C37 H28 119.4 . . ? C36 C37 H28 119.4 . . ? C37 C38 C39 121.3(5) . . ? C37 C38 H29 119.3 . . ? C39 C38 H29 119.3 . . ? C40 C39 C43 116.8(5) . . ? C40 C39 C38 124.4(5) . . ? C43 C39 C38 118.8(5) . . ? C41 C40 C39 120.1(5) . . ? C41 C40 H30 119.9 . . ? C39 C40 H30 119.9 . . ? C40 C41 C42 118.9(5) . . ? C40 C41 H31 120.6 . . ? C42 C41 H31 120.6 . . ? N6 C42 C41 123.3(5) . . ? N6 C42 H32 118.3 . . ? C41 C42 H32 118.3 . . ? N6 C43 C39 123.0(5) . . ? N6 C43 C44 117.2(5) . . ? C39 C43 C44 119.8(5) . . ? N5 C44 C36 122.0(5) . . ? N5 C44 C43 117.9(5) . . ? C36 C44 C43 120.1(5) . . ? C46 C45 H45A 109.5 . . ? C46 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C46 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? N7 C46 C45 179.5(7) . . ? C48 C47 H47A 109.5 . . ? C48 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C48 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? N8 C48 C47 178.7(8) . . ? 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 Pd1 Pd2 C8 -102.34(19) . . . . ? C3 Pd1 Pd2 C8 78.2(2) . . . . ? N2 Pd1 Pd2 C8 177.2(2) . . . . ? C2 Pd1 Pd2 C8 41.1(2) . . . . ? C1 Pd1 Pd2 C8 6.0(2) . . . . ? N1 Pd1 Pd2 C4 169.76(19) . . . . ? C3 Pd1 Pd2 C4 -9.7(2) . . . . ? N2 Pd1 Pd2 C4 89.3(2) . . . . ? C2 Pd1 Pd2 C4 -46.8(2) . . . . ? C1 Pd1 Pd2 C4 -81.9(2) . . . . ? N1 Pd1 Pd2 N3 -9.39(17) . . . . ? C3 Pd1 Pd2 N3 171.17(19) . . . . ? N2 Pd1 Pd2 N3 -89.87(18) . . . . ? C2 Pd1 Pd2 N3 134.09(18) . . . . ? C1 Pd1 Pd2 N3 98.95(19) . . . . ? N1 Pd1 Pd2 N4 69.32(17) . . . . ? C3 Pd1 Pd2 N4 -110.13(19) . . . . ? N2 Pd1 Pd2 N4 -11.17(18) . . . . ? C2 Pd1 Pd2 N4 -147.20(18) . . . . ? C1 Pd1 Pd2 N4 177.65(19) . . . . ? N1 Pd1 Pd2 Pd3 -149.29(12) . . . . ? C3 Pd1 Pd2 Pd3 31.26(16) . . . . ? N2 Pd1 Pd2 Pd3 130.22(14) . . . . ? C2 Pd1 Pd2 Pd3 -5.81(14) . . . . ? C1 Pd1 Pd2 Pd3 -40.96(16) . . . . ? C8 Pd2 Pd3 N6 178.9(2) . . . . ? C4 Pd2 Pd3 N6 -91.4(2) . . . . ? N3 Pd2 Pd3 N6 89.68(18) . . . . ? N4 Pd2 Pd3 N6 -0.6(2) . . . . ? Pd1 Pd2 Pd3 N6 -132.49(14) . . . . ? C8 Pd2 Pd3 N5 91.4(2) . . . . ? C4 Pd2 Pd3 N5 -178.93(19) . . . . ? N3 Pd2 Pd3 N5 2.10(18) . . . . ? N4 Pd2 Pd3 N5 -88.2(2) . . . . ? Pd1 Pd2 Pd3 N5 139.93(14) . . . . ? C8 Pd2 Pd3 C5 -81.1(2) . . . . ? C4 Pd2 Pd3 C5 8.6(2) . . . . ? N3 Pd2 Pd3 C5 -170.39(19) . . . . ? N4 Pd2 Pd3 C5 99.3(2) . . . . ? Pd1 Pd2 Pd3 C5 -32.56(15) . . . . ? C8 Pd2 Pd3 C6 -44.7(2) . . . . ? C4 Pd2 Pd3 C6 45.0(2) . . . . ? N3 Pd2 Pd3 C6 -133.92(19) . . . . ? N4 Pd2 Pd3 C6 135.8(2) . . . . ? Pd1 Pd2 Pd3 C6 3.91(15) . . . . ? C8 Pd2 Pd3 C7 -8.3(2) . . . . ? C4 Pd2 Pd3 C7 81.4(2) . . . . ? N3 Pd2 Pd3 C7 -97.5(2) . . . . ? N4 Pd2 Pd3 C7 172.1(2) . . . . ? Pd1 Pd2 Pd3 C7 40.28(16) . . . . ? C3 Pd1 N1 C9 75.0(11) . . . . ? N2 Pd1 N1 C9 176.5(5) . . . . ? C2 Pd1 N1 C9 -19.1(6) . . . . ? C1 Pd1 N1 C9 1.7(5) . . . . ? Pd2 Pd1 N1 C9 72.4(5) . . . . ? C3 Pd1 N1 C20 -94.0(10) . . . . ? N2 Pd1 N1 C20 7.5(4) . . . . ? C2 Pd1 N1 C20 171.8(4) . . . . ? C1 Pd1 N1 C20 -167.4(4) . . . . ? Pd2 Pd1 N1 C20 -96.7(3) . . . . ? N1 Pd1 N2 C18 178.9(5) . . . . ? C3 Pd1 N2 C18 -12.7(5) . . . . ? C2 Pd1 N2 C18 12.0(6) . . . . ? Pd2 Pd1 N2 C18 -88.6(5) . . . . ? C3 Pd1 N2 C19 161.1(4) . . . . ? C2 Pd1 N2 C19 -174.2(4) . . . . ? Pd2 Pd1 N2 C19 85.2(4) . . . . ? C8 Pd2 N3 C21 -16.8(5) . . . . ? N4 Pd2 N3 C21 176.1(5) . . . . ? Pd1 Pd2 N3 C21 -93.3(4) . . . . ? Pd3 Pd2 N3 C21 54.8(4) . . . . ? C8 Pd2 N3 C32 154.7(3) . . . . ? Pd1 Pd2 N3 C32 78.2(3) . . . . ? Pd3 Pd2 N3 C32 -133.7(3) . . . . ? C8 Pd2 N4 C30 111.4(8) . . . . ? C4 Pd2 N4 C30 3.6(5) . . . . ? N3 Pd2 N4 C30 -179.6(5) . . . . ? Pd1 Pd2 N4 C30 75.2(4) . . . . ? Pd3 Pd2 N4 C30 -70.3(5) . . . . ? C8 Pd2 N4 C31 -56.8(9) . . . . ? C4 Pd2 N4 C31 -164.6(4) . . . . ? N3 Pd2 N4 C31 12.2(3) . . . . ? Pd1 Pd2 N4 C31 -93.0(3) . . . . ? Pd3 Pd2 N4 C31 121.5(3) . . . . ? N6 Pd3 N5 C33 178.3(5) . . . . ? C6 Pd3 N5 C33 34.2(6) . . . . ? C7 Pd3 N5 C33 0.9(5) . . . . ? Pd2 Pd3 N5 C33 -75.1(5) . . . . ? N6 Pd3 N5 C44 6.9(4) . . . . ? C6 Pd3 N5 C44 -137.2(4) . . . . ? C7 Pd3 N5 C44 -170.5(4) . . . . ? Pd2 Pd3 N5 C44 113.5(3) . . . . ? N5 Pd3 N6 C42 179.6(5) . . . . ? C5 Pd3 N6 C42 -8.2(5) . . . . ? C6 Pd3 N6 C42 -37.7(6) . . . . ? Pd2 Pd3 N6 C42 66.1(5) . . . . ? N5 Pd3 N6 C43 -6.6(4) . . . . ? C5 Pd3 N6 C43 165.6(4) . . . . ? C6 Pd3 N6 C43 136.0(4) . . . . ? Pd2 Pd3 N6 C43 -120.1(3) . . . . ? N1 Pd1 C1 C2 -160.0(3) . . . . ? C3 Pd1 C1 C2 31.9(3) . . . . ? Pd2 Pd1 C1 C2 111.4(3) . . . . ? N1 Pd1 C1 C8 80.4(4) . . . . ? C3 Pd1 C1 C8 -87.7(4) . . . . ? C2 Pd1 C1 C8 -119.6(5) . . . . ? Pd2 Pd1 C1 C8 -8.2(3) . . . . ? C8 C1 C2 C3 39.7(7) . . . . ? Pd1 C1 C2 C3 -55.8(4) . . . . ? C8 C1 C2 Pd1 95.5(5) . . . . ? N1 Pd1 C2 C3 161.5(3) . . . . ? N2 Pd1 C2 C3 -40.6(4) . . . . ? C1 Pd1 C2 C3 128.5(5) . . . . ? Pd2 Pd1 C2 C3 67.3(3) . . . . ? N1 Pd1 C2 C1 33.0(5) . . . . ? C3 Pd1 C2 C1 -128.5(5) . . . . ? N2 Pd1 C2 C1 -169.1(3) . . . . ? Pd2 Pd1 C2 C1 -61.2(3) . . . . ? C1 C2 C3 C4 -36.3(7) . . . . ? Pd1 C2 C3 C4 -93.8(5) . . . . ? C1 C2 C3 Pd1 57.5(4) . . . . ? N1 Pd1 C3 C2 -108.9(9) . . . . ? N2 Pd1 C3 C2 152.0(3) . . . . ? C1 Pd1 C3 C2 -31.4(3) . . . . ? Pd2 Pd1 C3 C2 -106.1(3) . . . . ? N1 Pd1 C3 C4 10.1(11) . . . . ? N2 Pd1 C3 C4 -89.1(3) . . . . ? C2 Pd1 C3 C4 119.0(5) . . . . ? C1 Pd1 C3 C4 87.6(4) . . . . ? Pd2 Pd1 C3 C4 12.8(3) . . . . ? C2 C3 C4 C5 -63.8(6) . . . . ? Pd1 C3 C4 C5 -139.5(3) . . . . ? C2 C3 C4 Pd2 58.2(6) . . . . ? Pd1 C3 C4 Pd2 -17.5(4) . . . . ? C8 Pd2 C4 C5 59.2(4) . . . . ? N4 Pd2 C4 C5 -133.9(3) . . . . ? Pd1 Pd2 C4 C5 135.8(3) . . . . ? Pd3 Pd2 C4 C5 -12.3(3) . . . . ? C8 Pd2 C4 C3 -62.8(4) . . . . ? N4 Pd2 C4 C3 104.0(3) . . . . ? Pd1 Pd2 C4 C3 13.8(3) . . . . ? Pd3 Pd2 C4 C3 -134.4(4) . . . . ? C3 C4 C5 C6 61.1(7) . . . . ? Pd2 C4 C5 C6 -60.4(6) . . . . ? C3 C4 C5 Pd3 137.9(4) . . . . ? Pd2 C4 C5 Pd3 16.4(4) . . . . ? N6 Pd3 C5 C6 -146.0(3) . . . . ? C7 Pd3 C5 C6 32.2(3) . . . . ? Pd2 Pd3 C5 C6 108.5(3) . . . . ? N6 Pd3 C5 C4 93.8(3) . . . . ? C6 Pd3 C5 C4 -120.2(5) . . . . ? C7 Pd3 C5 C4 -88.0(3) . . . . ? Pd2 Pd3 C5 C4 -11.7(3) . . . . ? C4 C5 C6 C7 39.4(8) . . . . ? Pd3 C5 C6 C7 -57.3(4) . . . . ? C4 C5 C6 Pd3 96.7(5) . . . . ? N6 Pd3 C6 C5 49.5(4) . . . . ? N5 Pd3 C6 C5 175.1(3) . . . . ? C7 Pd3 C6 C5 -127.5(5) . . . . ? Pd2 Pd3 C6 C5 -63.7(3) . . . . ? N6 Pd3 C6 C7 177.0(3) . . . . ? N5 Pd3 C6 C7 -57.4(4) . . . . ? C5 Pd3 C6 C7 127.5(5) . . . . ? Pd2 Pd3 C6 C7 63.8(3) . . . . ? C5 C6 C7 C8 -37.0(7) . . . . ? Pd3 C6 C7 C8 -93.8(5) . . . . ? C5 C6 C7 Pd3 56.8(4) . . . . ? N5 Pd3 C7 C6 139.8(3) . . . . ? C5 Pd3 C7 C6 -32.3(3) . . . . ? Pd2 Pd3 C7 C6 -108.5(3) . . . . ? N5 Pd3 C7 C8 -100.8(3) . . . . ? C5 Pd3 C7 C8 87.0(4) . . . . ? C6 Pd3 C7 C8 119.4(5) . . . . ? Pd2 Pd3 C7 C8 10.9(3) . . . . ? C6 C7 C8 C1 -62.7(6) . . . . ? Pd3 C7 C8 C1 -137.0(4) . . . . ? C6 C7 C8 Pd2 58.4(6) . . . . ? Pd3 C7 C8 Pd2 -15.8(4) . . . . ? C2 C1 C8 C7 60.6(6) . . . . ? Pd1 C1 C8 C7 135.1(4) . . . . ? C2 C1 C8 Pd2 -63.6(5) . . . . ? Pd1 C1 C8 Pd2 10.9(4) . . . . ? C4 Pd2 C8 C7 -59.5(4) . . . . ? N3 Pd2 C8 C7 123.8(4) . . . . ? N4 Pd2 C8 C7 -169.3(6) . . . . ? Pd1 Pd2 C8 C7 -131.7(4) . . . . ? Pd3 Pd2 C8 C7 12.2(3) . . . . ? C4 Pd2 C8 C1 63.6(4) . . . . ? N3 Pd2 C8 C1 -113.1(3) . . . . ? N4 Pd2 C8 C1 -46.2(9) . . . . ? Pd1 Pd2 C8 C1 -8.6(3) . . . . ? Pd3 Pd2 C8 C1 135.3(4) . . . . ? C20 N1 C9 C10 0.4(8) . . . . ? Pd1 N1 C9 C10 -168.2(4) . . . . ? N1 C9 C10 C11 -1.3(9) . . . . ? C9 C10 C11 C12 1.1(9) . . . . ? C10 C11 C12 C20 -0.1(8) . . . . ? C10 C11 C12 C13 177.9(5) . . . . ? C20 C12 C13 C14 0.5(9) . . . . ? C11 C12 C13 C14 -177.4(6) . . . . ? C12 C13 C14 C15 0.4(9) . . . . ? C13 C14 C15 C19 -0.4(9) . . . . ? C13 C14 C15 C16 178.6(6) . . . . ? C19 C15 C16 C17 -1.3(8) . . . . ? C14 C15 C16 C17 179.6(6) . . . . ? C15 C16 C17 C18 2.2(9) . . . . ? C19 N2 C18 C17 -0.9(9) . . . . ? Pd1 N2 C18 C17 172.5(4) . . . . ? C16 C17 C18 N2 -1.2(9) . . . . ? C18 N2 C19 C15 1.9(8) . . . . ? Pd1 N2 C19 C15 -172.6(4) . . . . ? C18 N2 C19 C20 -179.3(5) . . . . ? Pd1 N2 C19 C20 6.2(6) . . . . ? C16 C15 C19 N2 -0.7(8) . . . . ? C14 C15 C19 N2 178.4(5) . . . . ? C16 C15 C19 C20 -179.5(5) . . . . ? C14 C15 C19 C20 -0.4(8) . . . . ? C9 N1 C20 C12 0.7(8) . . . . ? Pd1 N1 C20 C12 171.0(4) . . . . ? C9 N1 C20 C19 -176.9(5) . . . . ? Pd1 N1 C20 C19 -6.6(6) . . . . ? C11 C12 C20 N1 -0.9(8) . . . . ? C13 C12 C20 N1 -178.9(5) . . . . ? C11 C12 C20 C19 176.7(5) . . . . ? C13 C12 C20 C19 -1.4(8) . . . . ? N2 C19 C20 N1 0.2(8) . . . . ? C15 C19 C20 N1 179.0(5) . . . . ? N2 C19 C20 C12 -177.5(5) . . . . ? C15 C19 C20 C12 1.3(8) . . . . ? C32 N3 C21 C22 -2.2(8) . . . . ? Pd2 N3 C21 C22 168.9(4) . . . . ? N3 C21 C22 C23 -0.2(8) . . . . ? C21 C22 C23 C24 2.1(8) . . . . ? C22 C23 C24 C32 -1.5(8) . . . . ? C22 C23 C24 C25 177.6(5) . . . . ? C23 C24 C25 C26 -178.4(5) . . . . ? C32 C24 C25 C26 0.7(8) . . . . ? C24 C25 C26 C27 -0.6(8) . . . . ? C25 C26 C27 C28 179.4(5) . . . . ? C25 C26 C27 C31 0.6(8) . . . . ? C31 C27 C28 C29 0.1(8) . . . . ? C26 C27 C28 C29 -178.8(5) . . . . ? C27 C28 C29 C30 -0.9(8) . . . . ? C31 N4 C30 C29 -0.3(7) . . . . ? Pd2 N4 C30 C29 -167.9(4) . . . . ? C28 C29 C30 N4 1.0(8) . . . . ? C30 N4 C31 C27 -0.6(7) . . . . ? Pd2 N4 C31 C27 169.1(4) . . . . ? C30 N4 C31 C32 179.7(5) . . . . ? Pd2 N4 C31 C32 -10.6(6) . . . . ? C28 C27 C31 N4 0.7(8) . . . . ? C26 C27 C31 N4 179.6(5) . . . . ? C28 C27 C31 C32 -179.6(5) . . . . ? C26 C27 C31 C32 -0.7(8) . . . . ? C21 N3 C32 C24 2.8(7) . . . . ? Pd2 N3 C32 C24 -169.8(4) . . . . ? C21 N3 C32 C31 -176.5(5) . . . . ? Pd2 N3 C32 C31 10.9(6) . . . . ? C23 C24 C32 N3 -1.0(8) . . . . ? C25 C24 C32 N3 179.9(5) . . . . ? C23 C24 C32 C31 178.3(5) . . . . ? C25 C24 C32 C31 -0.8(7) . . . . ? N4 C31 C32 N3 -0.2(7) . . . . ? C27 C31 C32 N3 -179.9(4) . . . . ? N4 C31 C32 C24 -179.5(5) . . . . ? C27 C31 C32 C24 0.8(7) . . . . ? C44 N5 C33 C34 -0.2(9) . . . . ? Pd3 N5 C33 C34 -171.0(4) . . . . ? N5 C33 C34 C35 -0.5(9) . . . . ? C33 C34 C35 C36 0.5(9) . . . . ? C34 C35 C36 C44 0.2(8) . . . . ? C34 C35 C36 C37 178.5(5) . . . . ? C35 C36 C37 C38 -179.4(5) . . . . ? C44 C36 C37 C38 -1.2(8) . . . . ? C36 C37 C38 C39 0.5(9) . . . . ? C37 C38 C39 C40 179.8(6) . . . . ? C37 C38 C39 C43 0.9(8) . . . . ? C43 C39 C40 C41 0.0(8) . . . . ? C38 C39 C40 C41 -179.0(6) . . . . ? C39 C40 C41 C42 1.6(9) . . . . ? C43 N6 C42 C41 1.6(8) . . . . ? Pd3 N6 C42 C41 175.1(4) . . . . ? C40 C41 C42 N6 -2.4(9) . . . . ? C42 N6 C43 C39 0.1(8) . . . . ? Pd3 N6 C43 C39 -174.4(4) . . . . ? C42 N6 C43 C44 179.7(5) . . . . ? Pd3 N6 C43 C44 5.2(6) . . . . ? C40 C39 C43 N6 -0.9(8) . . . . ? C38 C39 C43 N6 178.2(5) . . . . ? C40 C39 C43 C44 179.5(5) . . . . ? C38 C39 C43 C44 -1.4(8) . . . . ? C33 N5 C44 C36 0.9(8) . . . . ? Pd3 N5 C44 C36 173.3(4) . . . . ? C33 N5 C44 C43 -178.9(5) . . . . ? Pd3 N5 C44 C43 -6.5(6) . . . . ? C35 C36 C44 N5 -0.9(8) . . . . ? C37 C36 C44 N5 -179.2(5) . . . . ? C35 C36 C44 C43 178.9(5) . . . . ? C37 C36 C44 C43 0.6(8) . . . . ? N6 C43 C44 N5 0.9(7) . . . . ? C39 C43 C44 N5 -179.4(5) . . . . ? N6 C43 C44 C36 -178.9(5) . . . . ? C39 C43 C44 C36 0.7(8) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.411 _refine_diff_density_min -3.198 _refine_diff_density_rms 0.188 _database_code_depnum_ccdc_archive 'CCDC 904368' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_shelxl1 #TrackingRef '10.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H32 N6 Pd3, 2(B F4), 3(C2 H3 N)' _chemical_formula_sum 'C50 H41 B2 F8 N9 Pd3' _chemical_formula_weight 1260.74 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' F F 0.0171 0.0103 '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' B B 0.0013 0.0007 '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 triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.708(2) _cell_length_b 15.246(4) _cell_length_c 16.514(4) _cell_angle_alpha 115.265(5) _cell_angle_beta 98.940(4) _cell_angle_gamma 98.087(5) _cell_volume 2343.0(9) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 5202 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.59 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.787 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248 _exptl_absorpt_coefficient_mu 1.219 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8878 _exptl_absorpt_correction_T_max 0.9088 _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19078 _diffrn_reflns_av_R_equivalents 0.0702 _diffrn_reflns_av_sigmaI/netI 0.0945 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8968 _reflns_number_gt 6118 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'RAPID AUTO (Rigaku)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1021P)^2^+10.5976P] 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 8968 _refine_ls_number_parameters 652 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1195 _refine_ls_R_factor_gt 0.0810 _refine_ls_wR_factor_ref 0.2121 _refine_ls_wR_factor_gt 0.1918 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _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 1.12163(6) 0.39669(5) 0.13839(5) 0.0291(2) Uani 1 1 d . . . Pd2 Pd 1.14485(7) 0.22552(6) 0.13426(5) 0.0314(2) Uani 1 1 d . . . Pd3 Pd 1.20963(7) 0.45565(6) 0.33447(5) 0.0326(2) Uani 1 1 d . . . F1 F 0.5671(6) -0.2698(6) 0.0695(5) 0.0602(19) Uani 1 1 d . . . F2 F 0.4275(6) -0.1942(5) 0.1498(5) 0.0519(17) Uani 1 1 d . . . F3 F 0.4701(6) -0.3367(5) 0.1491(6) 0.069(2) Uani 1 1 d . . . F4 F 0.6270(6) -0.1938(5) 0.2236(5) 0.0585(18) Uani 1 1 d . . . F5 F 0.4795(11) 0.2326(7) 0.3867(7) 0.106(4) Uani 1 1 d . . . F6 F 0.4362(7) 0.1185(5) 0.4384(5) 0.0577(18) Uani 1 1 d . . . F7 F 0.3986(8) 0.2679(7) 0.5155(10) 0.143(6) Uani 1 1 d . . . F8 F 0.6046(6) 0.2552(5) 0.5171(5) 0.0563(17) Uani 1 1 d . . . N1 N 1.0862(7) 0.5268(6) 0.1307(5) 0.0301(18) Uani 1 1 d . . . N2 N 0.9188(7) 0.3862(6) 0.1437(5) 0.0298(18) Uani 1 1 d . . . N3 N 0.9486(7) 0.1377(6) 0.0613(6) 0.0331(19) Uani 1 1 d . . . N4 N 1.1281(7) 0.1123(6) 0.1777(6) 0.0320(18) Uani 1 1 d . . . N5 N 1.0613(8) 0.5392(7) 0.3487(6) 0.041(2) Uani 1 1 d . . . N6 N 1.0663(8) 0.3710(6) 0.3650(6) 0.037(2) Uani 1 1 d . . . N7 N 0.828(2) 0.1555(12) 0.6500(12) 0.105(5) Uani 1 1 d . . . N8 N 0.9010(14) 0.0233(10) 0.4093(9) 0.079(4) Uani 1 1 d . . . N9 N 0.5598(13) 0.1200(11) 0.1854(9) 0.080(4) Uani 1 1 d . . . C1 C 1.3117(9) 0.4165(8) 0.1358(7) 0.033(2) Uani 1 1 d . . . H1 H 1.3355 0.4454 0.0946 0.039 Uiso 1 1 calc R . . C2 C 1.2959(9) 0.3102(7) 0.0979(7) 0.032(2) Uani 1 1 d . . . H2 H 1.2595 0.2649 0.0346 0.038 Uiso 1 1 calc R . . C3 C 1.3408(10) 0.2811(8) 0.1655(7) 0.037(2) Uani 1 1 d . . . H3 H 1.3903 0.2279 0.1437 0.044 Uiso 1 1 calc R . . C4 C 1.4186(9) 0.3745(7) 0.2521(7) 0.032(2) Uani 1 1 d . . . H4 H 1.5120 0.3712 0.2599 0.039 Uiso 1 1 calc R . . C5 C 1.3866(9) 0.4060(8) 0.3457(8) 0.040(3) Uani 1 1 d . . . H5 H 1.4037 0.3689 0.3820 0.048 Uiso 1 1 calc R . . C6 C 1.4065(8) 0.5112(8) 0.3896(7) 0.037(2) Uani 1 1 d . . . H6 H 1.4501 0.5574 0.4558 0.044 Uiso 1 1 calc R . . C7 C 1.3760(9) 0.5390(8) 0.3187(7) 0.034(2) Uani 1 1 d . . . H7 H 1.3843 0.6103 0.3322 0.040 Uiso 1 1 calc R . . C8 C 1.4054(9) 0.4631(7) 0.2323(7) 0.033(2) Uani 1 1 d . . . H8 H 1.4922 0.4919 0.2276 0.039 Uiso 1 1 calc R . . C9 C 1.1709(9) 0.5994(8) 0.1291(7) 0.037(2) Uani 1 1 d . . . H9 H 1.2603 0.5982 0.1379 0.045 Uiso 1 1 calc R . . C10 C 1.1330(9) 0.6767(8) 0.1151(7) 0.036(2) Uani 1 1 d . . . H10 H 1.1960 0.7272 0.1150 0.044 Uiso 1 1 calc R . . C11 C 1.0062(10) 0.6792(8) 0.1016(7) 0.040(2) Uani 1 1 d . . . H11 H 0.9798 0.7318 0.0922 0.048 Uiso 1 1 calc R . . C12 C 0.9130(9) 0.6039(8) 0.1014(7) 0.034(2) Uani 1 1 d . . . C13 C 0.7748(10) 0.6006(9) 0.0876(7) 0.040(3) Uani 1 1 d . . . H13 H 0.7424 0.6497 0.0753 0.048 Uiso 1 1 calc R . . C14 C 0.6917(10) 0.5279(8) 0.0921(7) 0.038(2) Uani 1 1 d . . . H14 H 0.6017 0.5273 0.0829 0.046 Uiso 1 1 calc R . . C15 C 0.7347(9) 0.4527(8) 0.1100(7) 0.034(2) Uani 1 1 d . . . C16 C 0.6519(9) 0.3795(8) 0.1174(7) 0.037(2) Uani 1 1 d . . . H16 H 0.5606 0.3731 0.1037 0.044 Uiso 1 1 calc R . . C17 C 0.7036(9) 0.3164(8) 0.1449(7) 0.036(2) Uani 1 1 d . . . H17 H 0.6494 0.2692 0.1553 0.043 Uiso 1 1 calc R . . C18 C 0.8376(9) 0.3227(7) 0.1576(7) 0.032(2) Uani 1 1 d . . . H18 H 0.8723 0.2790 0.1771 0.038 Uiso 1 1 calc R . . C19 C 0.8694(8) 0.4539(7) 0.1228(6) 0.028(2) Uani 1 1 d . . . C20 C 0.9574(9) 0.5278(7) 0.1166(7) 0.031(2) Uani 1 1 d . . . C21 C 0.8631(9) 0.1438(8) -0.0020(7) 0.035(2) Uani 1 1 d . . . H21 H 0.8894 0.1920 -0.0218 0.042 Uiso 1 1 calc R . . C22 C 0.7356(11) 0.0837(9) -0.0420(8) 0.048(3) Uani 1 1 d . . . H22 H 0.6778 0.0918 -0.0868 0.058 Uiso 1 1 calc R . . C23 C 0.6983(11) 0.0145(8) -0.0148(8) 0.048(3) Uani 1 1 d . . . H23 H 0.6128 -0.0268 -0.0404 0.058 Uiso 1 1 calc R . . C24 C 0.7846(9) 0.0032(7) 0.0506(8) 0.037(2) Uani 1 1 d . . . C25 C 0.7523(11) -0.0673(8) 0.0844(8) 0.049(3) Uani 1 1 d . . . H25 H 0.6667 -0.1081 0.0622 0.059 Uiso 1 1 calc R . . C26 C 0.8367(10) -0.0781(8) 0.1453(8) 0.044(3) Uani 1 1 d . . . H26 H 0.8102 -0.1240 0.1677 0.053 Uiso 1 1 calc R . . C27 C 0.9716(10) -0.0191(8) 0.1783(7) 0.036(2) Uani 1 1 d . . . C28 C 1.0661(11) -0.0297(8) 0.2400(8) 0.044(3) Uani 1 1 d . . . H28 H 1.0459 -0.0768 0.2622 0.052 Uiso 1 1 calc R . . C29 C 1.1887(11) 0.0297(8) 0.2675(7) 0.045(3) Uani 1 1 d . . . H29 H 1.2551 0.0236 0.3088 0.053 Uiso 1 1 calc R . . C30 C 1.2158(10) 0.0993(7) 0.2345(7) 0.036(2) Uani 1 1 d . . . H30 H 1.3017 0.1392 0.2542 0.044 Uiso 1 1 calc R . . C31 C 1.0061(9) 0.0529(7) 0.1493(7) 0.033(2) Uani 1 1 d . . . C32 C 0.9105(9) 0.0648(7) 0.0858(7) 0.036(2) Uani 1 1 d . . . C33 C 1.0619(11) 0.6222(9) 0.3425(8) 0.043(3) Uani 1 1 d . . . H33 H 1.1361 0.6521 0.3305 0.051 Uiso 1 1 calc R . . C34 C 0.9560(12) 0.6686(10) 0.3530(8) 0.051(3) Uani 1 1 d . . . H34 H 0.9581 0.7275 0.3460 0.061 Uiso 1 1 calc R . . C35 C 0.8506(11) 0.6279(10) 0.3731(8) 0.051(3) Uani 1 1 d . . . H35 H 0.7794 0.6589 0.3814 0.062 Uiso 1 1 calc R . . C36 C 0.8483(10) 0.5400(9) 0.3816(7) 0.046(3) Uani 1 1 d . . . C37 C 0.7422(10) 0.4922(10) 0.4035(8) 0.053(3) Uani 1 1 d . . . H37 H 0.6681 0.5197 0.4120 0.064 Uiso 1 1 calc R . . C38 C 0.7476(10) 0.4103(11) 0.4117(9) 0.057(4) Uani 1 1 d . . . H38 H 0.6764 0.3801 0.4262 0.069 Uiso 1 1 calc R . . C39 C 0.8556(10) 0.3653(9) 0.3997(8) 0.046(3) Uani 1 1 d . . . C40 C 0.8648(12) 0.2818(10) 0.4112(9) 0.056(3) Uani 1 1 d . . . H40 H 0.7964 0.2514 0.4278 0.067 Uiso 1 1 calc R . . C41 C 0.9706(13) 0.2428(10) 0.3991(9) 0.058(3) Uani 1 1 d . . . H41 H 0.9771 0.1854 0.4070 0.069 Uiso 1 1 calc R . . C42 C 1.0716(11) 0.2897(9) 0.3741(8) 0.045(3) Uani 1 1 d . . . H42 H 1.1449 0.2616 0.3637 0.054 Uiso 1 1 calc R . . C43 C 0.9603(9) 0.4106(8) 0.3789(7) 0.035(2) Uani 1 1 d . . . C44 C 0.9569(9) 0.4968(8) 0.3677(7) 0.035(2) Uani 1 1 d . . . C45 C 0.5829(17) 0.1269(12) 0.6326(11) 0.080(5) Uani 1 1 d . . . H45A H 0.5668 0.1598 0.6942 0.095 Uiso 1 1 calc R . . H45B H 0.5440 0.0553 0.6043 0.095 Uiso 1 1 calc R . . H45C H 0.5440 0.1551 0.5942 0.095 Uiso 1 1 calc R . . C46 C 0.718(2) 0.1422(12) 0.6397(12) 0.075(5) Uani 1 1 d . . . C47 C 0.7898(16) -0.1047(12) 0.4423(11) 0.079(5) Uani 1 1 d . . . H47A H 0.8553 -0.1242 0.4756 0.095 Uiso 1 1 calc R . . H47B H 0.7401 -0.1633 0.3853 0.095 Uiso 1 1 calc R . . H47C H 0.7308 -0.0768 0.4812 0.095 Uiso 1 1 calc R . . C48 C 0.8509(16) -0.0335(14) 0.4210(11) 0.083(5) Uani 1 1 d . . . C49 C 0.6183(15) 0.0432(10) 0.2846(10) 0.069(4) Uani 1 1 d . . . H49A H 0.5742 -0.0273 0.2466 0.083 Uiso 1 1 calc R . . H49B H 0.5768 0.0732 0.3356 0.083 Uiso 1 1 calc R . . H49C H 0.7099 0.0487 0.3094 0.083 Uiso 1 1 calc R . . C50 C 0.6092(14) 0.0952(9) 0.2281(9) 0.069(5) Uani 1 1 d . . . B1 B 0.5233(11) -0.2490(10) 0.1486(9) 0.039(3) Uani 1 1 d . . . B2 B 0.4775(15) 0.2199(11) 0.4680(12) 0.062(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.0216(4) 0.0275(4) 0.0394(5) 0.0159(4) 0.0106(3) 0.0035(3) Pd2 0.0252(4) 0.0279(4) 0.0425(5) 0.0172(4) 0.0107(3) 0.0035(3) Pd3 0.0229(4) 0.0361(5) 0.0412(5) 0.0186(4) 0.0125(3) 0.0060(3) F1 0.048(4) 0.075(5) 0.054(4) 0.024(4) 0.017(3) 0.018(4) F2 0.044(4) 0.047(4) 0.067(5) 0.024(4) 0.017(3) 0.021(3) F3 0.042(4) 0.050(4) 0.127(7) 0.047(5) 0.030(4) 0.011(3) F4 0.049(4) 0.050(4) 0.060(4) 0.019(4) -0.005(3) 0.001(3) F5 0.140(9) 0.059(5) 0.097(7) 0.051(5) -0.039(6) -0.014(5) F6 0.068(5) 0.037(4) 0.059(4) 0.020(3) 0.003(3) 0.003(3) F7 0.055(5) 0.047(5) 0.258(15) 0.001(7) 0.066(7) 0.003(4) F8 0.051(4) 0.052(4) 0.054(4) 0.015(4) 0.014(3) 0.009(3) N1 0.025(4) 0.033(5) 0.030(4) 0.011(4) 0.014(3) 0.003(3) N2 0.023(4) 0.028(4) 0.034(5) 0.011(4) 0.009(3) 0.003(3) N3 0.031(4) 0.020(4) 0.048(5) 0.014(4) 0.015(4) 0.005(3) N4 0.030(4) 0.029(4) 0.037(5) 0.015(4) 0.011(3) 0.005(3) N5 0.034(5) 0.056(6) 0.036(5) 0.023(5) 0.010(4) 0.011(4) N6 0.036(5) 0.035(5) 0.044(5) 0.022(4) 0.018(4) 0.002(4) N7 0.144(15) 0.081(11) 0.105(12) 0.064(10) 0.018(12) 0.012(12) N8 0.104(10) 0.076(9) 0.082(9) 0.057(8) 0.033(8) 0.017(8) N9 0.083(9) 0.091(10) 0.079(9) 0.043(8) 0.024(7) 0.040(8) C1 0.029(5) 0.039(6) 0.037(6) 0.019(5) 0.020(4) 0.011(4) C2 0.028(5) 0.032(5) 0.037(6) 0.015(5) 0.015(4) 0.004(4) C3 0.040(6) 0.034(6) 0.042(6) 0.022(5) 0.018(5) 0.004(5) C4 0.020(4) 0.030(5) 0.046(6) 0.020(5) 0.005(4) 0.001(4) C5 0.029(5) 0.039(6) 0.052(7) 0.025(6) 0.003(5) 0.001(5) C6 0.013(4) 0.050(7) 0.037(6) 0.012(5) 0.003(4) 0.002(4) C7 0.024(5) 0.036(6) 0.041(6) 0.018(5) 0.013(4) 0.001(4) C8 0.019(4) 0.037(6) 0.036(6) 0.014(5) 0.007(4) 0.000(4) C9 0.026(5) 0.041(6) 0.049(6) 0.022(5) 0.014(4) 0.009(4) C10 0.035(5) 0.032(6) 0.047(6) 0.024(5) 0.012(4) -0.001(4) C11 0.049(6) 0.028(6) 0.045(7) 0.018(5) 0.017(5) 0.007(5) C12 0.036(5) 0.034(6) 0.032(6) 0.014(5) 0.017(4) 0.006(4) C13 0.031(5) 0.051(7) 0.041(6) 0.021(5) 0.009(4) 0.022(5) C14 0.031(5) 0.049(7) 0.043(6) 0.023(5) 0.020(4) 0.013(5) C15 0.028(5) 0.038(6) 0.032(5) 0.010(5) 0.013(4) 0.008(4) C16 0.020(5) 0.039(6) 0.048(6) 0.015(5) 0.010(4) 0.007(4) C17 0.028(5) 0.033(6) 0.042(6) 0.010(5) 0.018(4) 0.003(4) C18 0.035(5) 0.031(5) 0.032(5) 0.015(5) 0.016(4) 0.001(4) C19 0.025(5) 0.030(5) 0.029(5) 0.013(4) 0.013(4) 0.003(4) C20 0.025(5) 0.028(5) 0.042(6) 0.017(5) 0.010(4) 0.007(4) C21 0.034(5) 0.034(6) 0.030(5) 0.008(5) 0.005(4) 0.010(4) C22 0.045(6) 0.039(7) 0.053(7) 0.016(6) 0.009(5) 0.013(5) C23 0.037(6) 0.028(6) 0.057(7) 0.004(6) 0.001(5) 0.004(5) C24 0.027(5) 0.022(5) 0.052(7) 0.011(5) 0.012(4) -0.002(4) C25 0.036(6) 0.034(6) 0.057(8) 0.008(6) 0.007(5) -0.004(5) C26 0.042(6) 0.030(6) 0.060(7) 0.018(6) 0.021(5) 0.004(5) C27 0.041(6) 0.029(5) 0.034(6) 0.009(5) 0.016(4) 0.003(4) C28 0.060(7) 0.026(6) 0.041(6) 0.016(5) 0.012(5) -0.001(5) C29 0.056(7) 0.038(6) 0.038(6) 0.020(5) 0.000(5) 0.011(5) C30 0.035(5) 0.021(5) 0.044(6) 0.009(5) 0.009(5) 0.001(4) C31 0.036(5) 0.021(5) 0.036(6) 0.006(4) 0.012(4) 0.006(4) C32 0.033(5) 0.027(5) 0.041(6) 0.009(5) 0.016(4) 0.008(4) C33 0.049(6) 0.046(7) 0.044(7) 0.023(6) 0.021(5) 0.022(5) C34 0.059(7) 0.058(8) 0.040(7) 0.017(6) 0.024(6) 0.032(6) C35 0.033(6) 0.072(9) 0.042(7) 0.013(6) 0.009(5) 0.030(6) C36 0.026(5) 0.058(8) 0.035(6) 0.006(6) 0.007(4) 0.010(5) C37 0.020(5) 0.058(8) 0.048(7) -0.001(6) 0.007(5) -0.005(5) C38 0.028(6) 0.063(9) 0.053(8) 0.003(7) 0.019(5) -0.005(6) C39 0.037(6) 0.046(7) 0.040(6) 0.004(5) 0.019(5) 0.001(5) C40 0.050(7) 0.052(8) 0.055(8) 0.016(7) 0.026(6) -0.003(6) C41 0.070(9) 0.053(8) 0.052(8) 0.029(7) 0.020(6) -0.007(7) C42 0.041(6) 0.047(7) 0.048(7) 0.025(6) 0.010(5) 0.002(5) C43 0.028(5) 0.034(6) 0.035(6) 0.007(5) 0.016(4) -0.001(4) C44 0.031(5) 0.041(6) 0.029(5) 0.012(5) 0.011(4) 0.006(4) C45 0.110(14) 0.064(10) 0.076(11) 0.040(9) 0.032(10) 0.016(9) C46 0.117(15) 0.053(9) 0.078(11) 0.048(9) 0.036(11) 0.020(10) C47 0.092(11) 0.067(10) 0.066(10) 0.034(9) 0.003(8) -0.012(9) C48 0.084(11) 0.107(14) 0.063(10) 0.062(10) -0.002(8) -0.021(10) C49 0.084(10) 0.042(8) 0.076(10) 0.019(7) 0.024(8) 0.021(7) C50 0.085(10) 0.039(7) 0.044(7) -0.001(6) -0.035(7) 0.027(7) B1 0.028(6) 0.042(7) 0.048(8) 0.019(6) 0.011(5) 0.009(5) B2 0.055(9) 0.036(8) 0.071(11) 0.011(8) -0.009(8) 0.007(7) _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 C1 2.025(9) . ? Pd1 N1 2.123(8) . ? Pd1 N2 2.173(7) . ? Pd1 C2 2.449(9) . ? Pd1 Pd2 2.6291(12) . ? Pd1 Pd3 2.9172(13) . ? Pd2 C3 2.043(10) . ? Pd2 N4 2.130(8) . ? Pd2 N3 2.169(8) . ? Pd2 C2 2.241(9) . ? Pd3 C6 2.058(9) . ? Pd3 N6 2.125(8) . ? Pd3 C5 2.147(10) . ? Pd3 N5 2.151(9) . ? Pd3 C7 2.155(9) . ? F1 B1 1.380(14) . ? F2 B1 1.409(13) . ? F3 B1 1.382(14) . ? F4 B1 1.377(14) . ? F5 B2 1.44(2) . ? F6 B2 1.385(16) . ? F7 B2 1.325(19) . ? F8 B2 1.370(16) . ? N1 C9 1.341(13) . ? N1 C20 1.366(11) . ? N2 C18 1.326(12) . ? N2 C19 1.367(12) . ? N3 C21 1.322(12) . ? N3 C32 1.368(13) . ? N4 C30 1.318(13) . ? N4 C31 1.365(12) . ? N5 C33 1.312(14) . ? N5 C44 1.358(13) . ? N6 C42 1.319(14) . ? N6 C43 1.364(12) . ? N7 C46 1.14(2) . ? N8 C48 1.058(17) . ? N9 C50 1.043(15) . ? C1 C2 1.438(14) . ? C1 C8 1.544(14) . ? C1 H1 1.0000 . ? C2 C3 1.411(14) . ? C2 H2 0.9500 . ? C3 C4 1.525(14) . ? C3 H3 1.0000 . ? C4 C5 1.522(15) . ? C4 C8 1.539(14) . ? C4 H4 1.0000 . ? C5 C6 1.417(15) . ? C5 H5 1.0000 . ? C6 C7 1.414(14) . ? C6 H6 1.0000 . ? C7 C8 1.518(14) . ? C7 H7 1.0000 . ? C8 H8 1.0000 . ? C9 C10 1.395(14) . ? C9 H9 0.9500 . ? C10 C11 1.350(14) . ? C10 H10 0.9500 . ? C11 C12 1.411(14) . ? C11 H11 0.9500 . ? C12 C20 1.415(13) . ? C12 C13 1.452(13) . ? C13 C14 1.356(15) . ? C13 H13 0.9500 . ? C14 C15 1.418(14) . ? C14 H14 0.9500 . ? C15 C16 1.385(14) . ? C15 C19 1.422(12) . ? C16 C17 1.372(14) . ? C16 H16 0.9500 . ? C17 C18 1.401(13) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.413(13) . ? C21 C22 1.412(15) . ? C21 H21 0.9500 . ? C22 C23 1.347(17) . ? C22 H22 0.9500 . ? C23 C24 1.394(15) . ? C23 H23 0.9500 . ? C24 C32 1.403(13) . ? C24 C25 1.434(16) . ? C25 C26 1.326(16) . ? C25 H25 0.9500 . ? C26 C27 1.471(14) . ? C26 H26 0.9500 . ? C27 C28 1.398(15) . ? C27 C31 1.399(14) . ? C28 C29 1.371(16) . ? C28 H28 0.9500 . ? C29 C30 1.401(15) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.437(14) . ? C33 C34 1.414(15) . ? C33 H33 0.9500 . ? C34 C35 1.366(17) . ? C34 H34 0.9500 . ? C35 C36 1.401(18) . ? C35 H35 0.9500 . ? C36 C44 1.417(14) . ? C36 C37 1.439(16) . ? C37 C38 1.320(19) . ? C37 H37 0.9500 . ? C38 C39 1.423(16) . ? C38 H38 0.9500 . ? C39 C40 1.379(18) . ? C39 C43 1.397(14) . ? C40 C41 1.354(18) . ? C40 H40 0.9500 . ? C41 C42 1.423(16) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.408(15) . ? C45 C46 1.42(2) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C47 C48 1.39(2) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C49 C50 1.461(19) . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? 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 C1 Pd1 N1 98.4(3) . . ? C1 Pd1 N2 176.1(4) . . ? N1 Pd1 N2 77.9(3) . . ? C1 Pd1 C2 36.0(4) . . ? N1 Pd1 C2 129.9(3) . . ? N2 Pd1 C2 147.9(3) . . ? C1 Pd1 Pd2 85.2(3) . . ? N1 Pd1 Pd2 174.3(2) . . ? N2 Pd1 Pd2 98.6(2) . . ? C2 Pd1 Pd2 52.2(2) . . ? C1 Pd1 Pd3 86.7(3) . . ? N1 Pd1 Pd3 105.8(2) . . ? N2 Pd1 Pd3 93.1(2) . . ? C2 Pd1 Pd3 93.3(2) . . ? Pd2 Pd1 Pd3 78.72(3) . . ? C3 Pd2 N4 103.8(4) . . ? C3 Pd2 N3 162.5(4) . . ? N4 Pd2 N3 77.5(3) . . ? C3 Pd2 C2 38.1(4) . . ? N4 Pd2 C2 138.2(3) . . ? N3 Pd2 C2 132.6(3) . . ? C3 Pd2 Pd1 85.9(3) . . ? N4 Pd2 Pd1 156.2(2) . . ? N3 Pd2 Pd1 99.8(2) . . ? C2 Pd2 Pd1 59.7(2) . . ? C6 Pd3 N6 132.1(4) . . ? C6 Pd3 C5 39.3(4) . . ? N6 Pd3 C5 109.1(4) . . ? C6 Pd3 N5 127.2(4) . . ? N6 Pd3 N5 78.2(3) . . ? C5 Pd3 N5 166.2(4) . . ? C6 Pd3 C7 39.1(4) . . ? N6 Pd3 C7 171.2(4) . . ? C5 Pd3 C7 63.6(4) . . ? N5 Pd3 C7 107.9(4) . . ? C6 Pd3 Pd1 115.7(3) . . ? N6 Pd3 Pd1 105.7(2) . . ? C5 Pd3 Pd1 104.4(3) . . ? N5 Pd3 Pd1 84.1(2) . . ? C7 Pd3 Pd1 81.5(3) . . ? C9 N1 C20 118.6(8) . . ? C9 N1 Pd1 128.2(6) . . ? C20 N1 Pd1 112.8(6) . . ? C18 N2 C19 117.5(8) . . ? C18 N2 Pd1 131.0(7) . . ? C19 N2 Pd1 111.4(6) . . ? C21 N3 C32 116.6(9) . . ? C21 N3 Pd2 130.2(7) . . ? C32 N3 Pd2 113.2(6) . . ? C30 N4 C31 117.1(9) . . ? C30 N4 Pd2 128.4(7) . . ? C31 N4 Pd2 114.1(6) . . ? C33 N5 C44 119.4(9) . . ? C33 N5 Pd3 128.6(7) . . ? C44 N5 Pd3 112.0(7) . . ? C42 N6 C43 119.1(9) . . ? C42 N6 Pd3 127.6(7) . . ? C43 N6 Pd3 113.3(7) . . ? C2 C1 C8 106.8(8) . . ? C2 C1 Pd1 88.3(6) . . ? C8 C1 Pd1 113.6(6) . . ? C2 C1 H1 115.0 . . ? C8 C1 H1 115.0 . . ? Pd1 C1 H1 115.0 . . ? C3 C2 C1 112.2(9) . . ? C3 C2 Pd2 63.3(5) . . ? C1 C2 Pd2 118.1(6) . . ? C3 C2 Pd1 109.7(7) . . ? C1 C2 Pd1 55.7(5) . . ? Pd2 C2 Pd1 68.0(2) . . ? C3 C2 H2 123.9 . . ? C1 C2 H2 123.9 . . ? Pd2 C2 H2 88.9 . . ? Pd1 C2 H2 101.6 . . ? C2 C3 C4 107.9(8) . . ? C2 C3 Pd2 78.5(6) . . ? C4 C3 Pd2 125.5(7) . . ? C2 C3 H3 113.0 . . ? C4 C3 H3 113.0 . . ? Pd2 C3 H3 113.0 . . ? C5 C4 C3 123.0(8) . . ? C5 C4 C8 103.4(8) . . ? C3 C4 C8 106.2(8) . . ? C5 C4 H4 107.8 . . ? C3 C4 H4 107.8 . . ? C8 C4 H4 107.8 . . ? C6 C5 C4 107.8(9) . . ? C6 C5 Pd3 66.9(5) . . ? C4 C5 Pd3 105.5(6) . . ? C6 C5 H5 121.3 . . ? C4 C5 H5 121.3 . . ? Pd3 C5 H5 121.3 . . ? C7 C6 C5 106.5(9) . . ? C7 C6 Pd3 74.2(5) . . ? C5 C6 Pd3 73.7(6) . . ? C7 C6 H6 126.3 . . ? C5 C6 H6 126.3 . . ? Pd3 C6 H6 126.3 . . ? C6 C7 C8 108.2(9) . . ? C6 C7 Pd3 66.7(5) . . ? C8 C7 Pd3 103.2(6) . . ? C6 C7 H7 121.8 . . ? C8 C7 H7 121.8 . . ? Pd3 C7 H7 121.8 . . ? C7 C8 C4 104.3(8) . . ? C7 C8 C1 123.2(8) . . ? C4 C8 C1 104.9(8) . . ? C7 C8 H8 107.8 . . ? C4 C8 H8 107.8 . . ? C1 C8 H8 107.8 . . ? N1 C9 C10 122.6(9) . . ? N1 C9 H9 118.7 . . ? C10 C9 H9 118.7 . . ? C11 C10 C9 119.5(9) . . ? C11 C10 H10 120.2 . . ? C9 C10 H10 120.2 . . ? C10 C11 C12 120.0(10) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C20 C12 C11 117.8(9) . . ? C20 C12 C13 118.3(9) . . ? C11 C12 C13 123.9(10) . . ? C14 C13 C12 120.5(9) . . ? C14 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? C13 C14 C15 122.1(9) . . ? C13 C14 H14 118.9 . . ? C15 C14 H14 118.9 . . ? C16 C15 C19 118.7(9) . . ? C16 C15 C14 123.0(8) . . ? C19 C15 C14 118.3(9) . . ? C17 C16 C15 119.1(9) . . ? C17 C16 H16 120.4 . . ? C15 C16 H16 120.4 . . ? C16 C17 C18 119.0(9) . . ? C16 C17 H17 120.5 . . ? C18 C17 H17 120.5 . . ? N2 C18 C17 123.8(9) . . ? N2 C18 H18 118.1 . . ? C17 C18 H18 118.1 . . ? N2 C19 C15 121.7(8) . . ? N2 C19 C20 117.8(8) . . ? C15 C19 C20 120.5(9) . . ? N1 C20 C12 121.3(9) . . ? N1 C20 C19 118.4(8) . . ? C12 C20 C19 120.2(8) . . ? N3 C21 C22 124.5(10) . . ? N3 C21 H21 117.8 . . ? C22 C21 H21 117.8 . . ? C23 C22 C21 118.1(11) . . ? C23 C22 H22 121.0 . . ? C21 C22 H22 121.0 . . ? C22 C23 C24 120.2(10) . . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.9 . . ? C23 C24 C32 118.2(10) . . ? C23 C24 C25 123.9(9) . . ? C32 C24 C25 117.9(10) . . ? C26 C25 C24 122.9(10) . . ? C26 C25 H25 118.6 . . ? C24 C25 H25 118.6 . . ? C25 C26 C27 119.9(11) . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C28 C27 C31 118.5(9) . . ? C28 C27 C26 122.5(10) . . ? C31 C27 C26 119.0(10) . . ? C29 C28 C27 118.1(10) . . ? C29 C28 H28 120.9 . . ? C27 C28 H28 120.9 . . ? C28 C29 C30 119.9(10) . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? N4 C30 C29 123.3(10) . . ? N4 C30 H30 118.3 . . ? C29 C30 H30 118.3 . . ? N4 C31 C27 123.0(9) . . ? N4 C31 C32 117.7(9) . . ? C27 C31 C32 119.3(9) . . ? N3 C32 C24 122.3(10) . . ? N3 C32 C31 116.9(9) . . ? C24 C32 C31 120.8(10) . . ? N5 C33 C34 122.3(11) . . ? N5 C33 H33 118.9 . . ? C34 C33 H33 118.9 . . ? C35 C34 C33 119.3(12) . . ? C35 C34 H34 120.3 . . ? C33 C34 H34 120.3 . . ? C34 C35 C36 119.5(10) . . ? C34 C35 H35 120.2 . . ? C36 C35 H35 120.2 . . ? C35 C36 C44 117.6(10) . . ? C35 C36 C37 123.5(11) . . ? C44 C36 C37 118.9(12) . . ? C38 C37 C36 120.2(11) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 119.9 . . ? C37 C38 C39 122.7(11) . . ? C37 C38 H38 118.6 . . ? C39 C38 H38 118.6 . . ? C40 C39 C43 118.3(10) . . ? C40 C39 C38 123.5(11) . . ? C43 C39 C38 118.2(12) . . ? C41 C40 C39 120.6(11) . . ? C41 C40 H40 119.7 . . ? C39 C40 H40 119.7 . . ? C40 C41 C42 118.6(12) . . ? C40 C41 H41 120.7 . . ? C42 C41 H41 120.7 . . ? N6 C42 C41 121.8(11) . . ? N6 C42 H42 119.1 . . ? C41 C42 H42 119.1 . . ? N6 C43 C39 121.6(10) . . ? N6 C43 C44 117.6(8) . . ? C39 C43 C44 120.7(10) . . ? N5 C44 C43 118.8(9) . . ? N5 C44 C36 121.9(10) . . ? C43 C44 C36 119.2(10) . . ? C46 C45 H45A 109.5 . . ? C46 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C46 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? N7 C46 C45 177(2) . . ? C48 C47 H47A 109.5 . . ? C48 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C48 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? N8 C48 C47 176.2(18) . . ? C50 C49 H49A 109.5 . . ? C50 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C50 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? N9 C50 C49 154.5(19) . . ? F4 B1 F1 108.3(9) . . ? F4 B1 F3 110.3(10) . . ? F1 B1 F3 110.0(10) . . ? F4 B1 F2 110.4(10) . . ? F1 B1 F2 108.4(9) . . ? F3 B1 F2 109.5(9) . . ? F7 B2 F8 112.3(13) . . ? F7 B2 F6 109.7(14) . . ? F8 B2 F6 111.5(11) . . ? F7 B2 F5 112.6(13) . . ? F8 B2 F5 103.8(13) . . ? F6 B2 F5 106.7(12) . . ? 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 C1 Pd1 Pd2 C3 13.7(4) . . . . ? N2 Pd1 Pd2 C3 -165.4(4) . . . . ? C2 Pd1 Pd2 C3 29.4(4) . . . . ? Pd3 Pd1 Pd2 C3 -73.9(3) . . . . ? C1 Pd1 Pd2 N4 129.2(6) . . . . ? N2 Pd1 Pd2 N4 -49.9(6) . . . . ? C2 Pd1 Pd2 N4 144.8(6) . . . . ? Pd3 Pd1 Pd2 N4 41.5(5) . . . . ? C1 Pd1 Pd2 N3 -149.6(4) . . . . ? N2 Pd1 Pd2 N3 31.3(3) . . . . ? C2 Pd1 Pd2 N3 -134.0(4) . . . . ? Pd3 Pd1 Pd2 N3 122.7(2) . . . . ? C1 Pd1 Pd2 C2 -15.7(4) . . . . ? N2 Pd1 Pd2 C2 165.3(4) . . . . ? Pd3 Pd1 Pd2 C2 -103.3(3) . . . . ? C1 Pd1 Pd3 C6 9.5(4) . . . . ? N1 Pd1 Pd3 C6 -88.4(4) . . . . ? N2 Pd1 Pd3 C6 -166.6(4) . . . . ? C2 Pd1 Pd3 C6 44.9(4) . . . . ? Pd2 Pd1 Pd3 C6 95.3(3) . . . . ? C1 Pd1 Pd3 N6 -145.9(4) . . . . ? N1 Pd1 Pd3 N6 116.2(3) . . . . ? N2 Pd1 Pd3 N6 38.0(3) . . . . ? C2 Pd1 Pd3 N6 -110.5(3) . . . . ? Pd2 Pd1 Pd3 N6 -60.1(2) . . . . ? C1 Pd1 Pd3 C5 -30.8(4) . . . . ? N1 Pd1 Pd3 C5 -128.7(4) . . . . ? N2 Pd1 Pd3 C5 153.1(4) . . . . ? C2 Pd1 Pd3 C5 4.6(4) . . . . ? Pd2 Pd1 Pd3 C5 55.0(3) . . . . ? C1 Pd1 Pd3 N5 138.1(4) . . . . ? N1 Pd1 Pd3 N5 40.3(3) . . . . ? N2 Pd1 Pd3 N5 -38.0(3) . . . . ? C2 Pd1 Pd3 N5 173.5(3) . . . . ? Pd2 Pd1 Pd3 N5 -136.1(3) . . . . ? C1 Pd1 Pd3 C7 29.0(4) . . . . ? N1 Pd1 Pd3 C7 -68.8(3) . . . . ? N2 Pd1 Pd3 C7 -147.1(4) . . . . ? C2 Pd1 Pd3 C7 64.4(4) . . . . ? Pd2 Pd1 Pd3 C7 114.8(3) . . . . ? C1 Pd1 N1 C9 -2.6(9) . . . . ? N2 Pd1 N1 C9 176.1(9) . . . . ? C2 Pd1 N1 C9 -22.1(10) . . . . ? Pd3 Pd1 N1 C9 86.3(8) . . . . ? C1 Pd1 N1 C20 170.4(7) . . . . ? N2 Pd1 N1 C20 -10.8(6) . . . . ? C2 Pd1 N1 C20 151.0(6) . . . . ? Pd3 Pd1 N1 C20 -100.6(6) . . . . ? N1 Pd1 N2 C18 -173.8(9) . . . . ? C2 Pd1 N2 C18 33.0(12) . . . . ? Pd2 Pd1 N2 C18 10.8(9) . . . . ? Pd3 Pd1 N2 C18 -68.3(9) . . . . ? N1 Pd1 N2 C19 11.1(6) . . . . ? C2 Pd1 N2 C19 -142.1(7) . . . . ? Pd2 Pd1 N2 C19 -164.3(6) . . . . ? Pd3 Pd1 N2 C19 116.6(6) . . . . ? C3 Pd2 N3 C21 -77.5(14) . . . . ? N4 Pd2 N3 C21 -173.5(9) . . . . ? C2 Pd2 N3 C21 -27.0(10) . . . . ? Pd1 Pd2 N3 C21 30.6(9) . . . . ? C3 Pd2 N3 C32 102.2(13) . . . . ? N4 Pd2 N3 C32 6.1(6) . . . . ? C2 Pd2 N3 C32 152.6(6) . . . . ? Pd1 Pd2 N3 C32 -149.8(6) . . . . ? C3 Pd2 N4 C30 17.8(9) . . . . ? N3 Pd2 N4 C30 179.9(9) . . . . ? C2 Pd2 N4 C30 37.5(11) . . . . ? Pd1 Pd2 N4 C30 -94.2(9) . . . . ? C3 Pd2 N4 C31 -169.4(7) . . . . ? N3 Pd2 N4 C31 -7.4(6) . . . . ? C2 Pd2 N4 C31 -149.7(7) . . . . ? Pd1 Pd2 N4 C31 78.6(9) . . . . ? C6 Pd3 N5 C33 43.8(11) . . . . ? N6 Pd3 N5 C33 178.4(10) . . . . ? C5 Pd3 N5 C33 55(2) . . . . ? C7 Pd3 N5 C33 4.9(10) . . . . ? Pd1 Pd3 N5 C33 -74.1(9) . . . . ? C6 Pd3 N5 C44 -135.4(7) . . . . ? N6 Pd3 N5 C44 -0.8(7) . . . . ? C5 Pd3 N5 C44 -124.3(16) . . . . ? C7 Pd3 N5 C44 -174.3(7) . . . . ? Pd1 Pd3 N5 C44 106.7(7) . . . . ? C6 Pd3 N6 C42 -48.8(11) . . . . ? C5 Pd3 N6 C42 -11.0(10) . . . . ? N5 Pd3 N6 C42 -178.8(10) . . . . ? Pd1 Pd3 N6 C42 100.8(9) . . . . ? C6 Pd3 N6 C43 129.1(7) . . . . ? C5 Pd3 N6 C43 166.8(7) . . . . ? N5 Pd3 N6 C43 -1.0(7) . . . . ? Pd1 Pd3 N6 C43 -81.3(7) . . . . ? N1 Pd1 C1 C2 -154.3(6) . . . . ? Pd2 Pd1 C1 C2 21.3(6) . . . . ? Pd3 Pd1 C1 C2 100.3(6) . . . . ? N1 Pd1 C1 C8 98.1(7) . . . . ? N2 Pd1 C1 C8 80(5) . . . . ? Pd2 Pd1 C1 C8 -86.3(7) . . . . ? Pd3 Pd1 C1 C8 -7.4(7) . . . . ? C8 C1 C2 C3 14.8(10) . . . . ? Pd1 C1 C2 C3 -99.4(8) . . . . ? C8 C1 C2 Pd2 85.4(8) . . . . ? Pd1 C1 C2 Pd2 -28.8(7) . . . . ? C8 C1 C2 Pd1 114.2(7) . . . . ? N4 Pd2 C2 C3 -32.0(8) . . . . ? N3 Pd2 C2 C3 -158.0(6) . . . . ? Pd1 Pd2 C2 C3 127.6(7) . . . . ? C3 Pd2 C2 C1 -102.2(10) . . . . ? N4 Pd2 C2 C1 -134.2(7) . . . . ? N3 Pd2 C2 C1 99.9(8) . . . . ? Pd1 Pd2 C2 C1 25.4(7) . . . . ? C3 Pd2 C2 Pd1 -127.6(7) . . . . ? N4 Pd2 C2 Pd1 -159.6(4) . . . . ? N3 Pd2 C2 Pd1 74.4(4) . . . . ? C1 Pd1 C2 C3 103.9(10) . . . . ? N1 Pd1 C2 C3 138.0(6) . . . . ? N2 Pd1 C2 C3 -77.1(9) . . . . ? Pd2 Pd1 C2 C3 -48.8(6) . . . . ? Pd3 Pd1 C2 C3 24.2(7) . . . . ? N1 Pd1 C2 C1 34.1(8) . . . . ? N2 Pd1 C2 C1 179.0(6) . . . . ? Pd2 Pd1 C2 C1 -152.7(7) . . . . ? Pd3 Pd1 C2 C1 -79.8(6) . . . . ? C1 Pd1 C2 Pd2 152.7(7) . . . . ? N1 Pd1 C2 Pd2 -173.2(3) . . . . ? N2 Pd1 C2 Pd2 -28.3(7) . . . . ? Pd3 Pd1 C2 Pd2 72.96(19) . . . . ? C1 C2 C3 C4 -12.5(11) . . . . ? Pd2 C2 C3 C4 -123.9(8) . . . . ? Pd1 C2 C3 C4 -72.5(8) . . . . ? C1 C2 C3 Pd2 111.4(7) . . . . ? Pd1 C2 C3 Pd2 51.3(5) . . . . ? N4 Pd2 C3 C2 158.7(6) . . . . ? N3 Pd2 C3 C2 66.7(14) . . . . ? Pd1 Pd2 C3 C2 -43.3(6) . . . . ? N4 Pd2 C3 C4 -97.4(8) . . . . ? N3 Pd2 C3 C4 170.7(9) . . . . ? C2 Pd2 C3 C4 103.9(10) . . . . ? Pd1 Pd2 C3 C4 60.6(8) . . . . ? C2 C3 C4 C5 123.4(10) . . . . ? Pd2 C3 C4 C5 34.9(13) . . . . ? C2 C3 C4 C8 5.0(10) . . . . ? Pd2 C3 C4 C8 -83.6(9) . . . . ? C3 C4 C5 C6 -141.3(9) . . . . ? C8 C4 C5 C6 -21.5(10) . . . . ? C3 C4 C5 Pd3 -71.1(10) . . . . ? C8 C4 C5 Pd3 48.7(8) . . . . ? N6 Pd3 C5 C6 -134.2(6) . . . . ? N5 Pd3 C5 C6 -14.0(19) . . . . ? C7 Pd3 C5 C6 40.5(6) . . . . ? Pd1 Pd3 C5 C6 113.1(6) . . . . ? C6 Pd3 C5 C4 -103.1(9) . . . . ? N6 Pd3 C5 C4 122.7(6) . . . . ? N5 Pd3 C5 C4 -117.1(15) . . . . ? C7 Pd3 C5 C4 -62.7(7) . . . . ? Pd1 Pd3 C5 C4 10.0(7) . . . . ? C4 C5 C6 C7 32.2(10) . . . . ? Pd3 C5 C6 C7 -67.5(6) . . . . ? C4 C5 C6 Pd3 99.7(7) . . . . ? N6 Pd3 C6 C7 178.9(6) . . . . ? C5 Pd3 C6 C7 112.9(9) . . . . ? N5 Pd3 C6 C7 -71.3(7) . . . . ? Pd1 Pd3 C6 C7 31.6(7) . . . . ? N6 Pd3 C6 C5 66.0(8) . . . . ? N5 Pd3 C6 C5 175.8(6) . . . . ? C7 Pd3 C6 C5 -112.9(9) . . . . ? Pd1 Pd3 C6 C5 -81.3(6) . . . . ? C5 C6 C7 C8 -29.7(10) . . . . ? Pd3 C6 C7 C8 -96.9(7) . . . . ? C5 C6 C7 Pd3 67.2(6) . . . . ? C5 Pd3 C7 C6 -40.6(6) . . . . ? N5 Pd3 C7 C6 127.5(6) . . . . ? Pd1 Pd3 C7 C6 -151.5(6) . . . . ? C6 Pd3 C7 C8 104.4(9) . . . . ? C5 Pd3 C7 C8 63.8(7) . . . . ? N5 Pd3 C7 C8 -128.1(6) . . . . ? Pd1 Pd3 C7 C8 -47.1(6) . . . . ? C6 C7 C8 C4 15.4(9) . . . . ? Pd3 C7 C8 C4 -54.1(7) . . . . ? C6 C7 C8 C1 134.4(9) . . . . ? Pd3 C7 C8 C1 64.9(10) . . . . ? C5 C4 C8 C7 3.6(9) . . . . ? C3 C4 C8 C7 134.3(8) . . . . ? C5 C4 C8 C1 -127.2(8) . . . . ? C3 C4 C8 C1 3.6(9) . . . . ? C2 C1 C8 C7 -129.4(9) . . . . ? Pd1 C1 C8 C7 -33.7(12) . . . . ? C2 C1 C8 C4 -10.7(9) . . . . ? Pd1 C1 C8 C4 84.9(8) . . . . ? C20 N1 C9 C10 1.0(15) . . . . ? Pd1 N1 C9 C10 173.7(7) . . . . ? N1 C9 C10 C11 -0.6(16) . . . . ? C9 C10 C11 C12 -0.2(16) . . . . ? C10 C11 C12 C20 0.6(15) . . . . ? C10 C11 C12 C13 179.9(10) . . . . ? C20 C12 C13 C14 2.0(15) . . . . ? C11 C12 C13 C14 -177.3(10) . . . . ? C12 C13 C14 C15 -0.1(16) . . . . ? C13 C14 C15 C16 178.1(10) . . . . ? C13 C14 C15 C19 -0.5(15) . . . . ? C19 C15 C16 C17 5.8(15) . . . . ? C14 C15 C16 C17 -172.8(10) . . . . ? C15 C16 C17 C18 -5.0(15) . . . . ? C19 N2 C18 C17 5.1(14) . . . . ? Pd1 N2 C18 C17 -169.8(7) . . . . ? C16 C17 C18 N2 -0.5(15) . . . . ? C18 N2 C19 C15 -4.1(13) . . . . ? Pd1 N2 C19 C15 171.7(7) . . . . ? C18 N2 C19 C20 174.1(9) . . . . ? Pd1 N2 C19 C20 -10.1(11) . . . . ? C16 C15 C19 N2 -1.2(14) . . . . ? C14 C15 C19 N2 177.5(9) . . . . ? C16 C15 C19 C20 -179.4(10) . . . . ? C14 C15 C19 C20 -0.7(14) . . . . ? C9 N1 C20 C12 -0.6(14) . . . . ? Pd1 N1 C20 C12 -174.3(7) . . . . ? C9 N1 C20 C19 -177.0(9) . . . . ? Pd1 N1 C20 C19 9.2(11) . . . . ? C11 C12 C20 N1 -0.2(15) . . . . ? C13 C12 C20 N1 -179.5(9) . . . . ? C11 C12 C20 C19 176.1(9) . . . . ? C13 C12 C20 C19 -3.2(14) . . . . ? N2 C19 C20 N1 0.8(14) . . . . ? C15 C19 C20 N1 179.1(9) . . . . ? N2 C19 C20 C12 -175.7(9) . . . . ? C15 C19 C20 C12 2.6(15) . . . . ? C32 N3 C21 C22 2.8(14) . . . . ? Pd2 N3 C21 C22 -177.6(8) . . . . ? N3 C21 C22 C23 -0.7(16) . . . . ? C21 C22 C23 C24 -0.4(17) . . . . ? C22 C23 C24 C32 -0.8(16) . . . . ? C22 C23 C24 C25 179.0(11) . . . . ? C23 C24 C25 C26 178.6(11) . . . . ? C32 C24 C25 C26 -1.6(17) . . . . ? C24 C25 C26 C27 -2.5(17) . . . . ? C25 C26 C27 C28 -177.7(11) . . . . ? C25 C26 C27 C31 4.5(16) . . . . ? C31 C27 C28 C29 -1.4(15) . . . . ? C26 C27 C28 C29 -179.2(10) . . . . ? C27 C28 C29 C30 0.7(17) . . . . ? C31 N4 C30 C29 -1.1(15) . . . . ? Pd2 N4 C30 C29 171.5(8) . . . . ? C28 C29 C30 N4 0.5(17) . . . . ? C30 N4 C31 C27 0.3(14) . . . . ? Pd2 N4 C31 C27 -173.3(7) . . . . ? C30 N4 C31 C32 -178.6(9) . . . . ? Pd2 N4 C31 C32 7.7(11) . . . . ? C28 C27 C31 N4 0.9(15) . . . . ? C26 C27 C31 N4 178.8(9) . . . . ? C28 C27 C31 C32 179.8(9) . . . . ? C26 C27 C31 C32 -2.3(14) . . . . ? C21 N3 C32 C24 -4.0(14) . . . . ? Pd2 N3 C32 C24 176.3(8) . . . . ? C21 N3 C32 C31 175.5(9) . . . . ? Pd2 N3 C32 C31 -4.1(10) . . . . ? C23 C24 C32 N3 3.1(15) . . . . ? C25 C24 C32 N3 -176.7(9) . . . . ? C23 C24 C32 C31 -176.4(9) . . . . ? C25 C24 C32 C31 3.8(15) . . . . ? N4 C31 C32 N3 -2.3(13) . . . . ? C27 C31 C32 N3 178.6(9) . . . . ? N4 C31 C32 C24 177.2(9) . . . . ? C27 C31 C32 C24 -1.8(14) . . . . ? C44 N5 C33 C34 -1.3(17) . . . . ? Pd3 N5 C33 C34 179.6(8) . . . . ? N5 C33 C34 C35 2.1(18) . . . . ? C33 C34 C35 C36 -1.1(18) . . . . ? C34 C35 C36 C44 -0.5(17) . . . . ? C34 C35 C36 C37 179.4(11) . . . . ? C35 C36 C37 C38 -179.0(11) . . . . ? C44 C36 C37 C38 1.0(17) . . . . ? C36 C37 C38 C39 0.0(19) . . . . ? C37 C38 C39 C40 177.6(12) . . . . ? C37 C38 C39 C43 0.4(18) . . . . ? C43 C39 C40 C41 -2.6(18) . . . . ? C38 C39 C40 C41 -179.8(12) . . . . ? C39 C40 C41 C42 -0.1(19) . . . . ? C43 N6 C42 C41 -0.8(16) . . . . ? Pd3 N6 C42 C41 177.0(8) . . . . ? C40 C41 C42 N6 1.8(19) . . . . ? C42 N6 C43 C39 -2.0(16) . . . . ? Pd3 N6 C43 C39 179.9(8) . . . . ? C42 N6 C43 C44 -179.3(10) . . . . ? Pd3 N6 C43 C44 2.6(12) . . . . ? C40 C39 C43 N6 3.7(17) . . . . ? C38 C39 C43 N6 -179.0(10) . . . . ? C40 C39 C43 C44 -179.1(10) . . . . ? C38 C39 C43 C44 -1.7(16) . . . . ? C33 N5 C44 C43 -176.8(9) . . . . ? Pd3 N5 C44 C43 2.5(12) . . . . ? C33 N5 C44 C36 -0.4(16) . . . . ? Pd3 N5 C44 C36 178.9(8) . . . . ? N6 C43 C44 N5 -3.5(15) . . . . ? C39 C43 C44 N5 179.2(10) . . . . ? N6 C43 C44 C36 -180.0(9) . . . . ? C39 C43 C44 C36 2.7(16) . . . . ? C35 C36 C44 N5 1.3(16) . . . . ? C37 C36 C44 N5 -178.6(10) . . . . ? C35 C36 C44 C43 177.7(10) . . . . ? C37 C36 C44 C43 -2.3(15) . . . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 2.737 _refine_diff_density_min -1.077 _refine_diff_density_rms 0.184 _database_code_depnum_ccdc_archive 'CCDC 904369'