# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Bouwman, E.' _publ_contact_author_email bouwman@chem.leidenuniv.nl _publ_section_title ; Structure elucidation of the unprecedented asymmetric bis-chelate complex [Pd(1,3-bis(di(o-methoxy-m-methylphenyl)phosphino)propane)2]2+ in the solid state and in solution. ; loop_ _publ_author_name T.Mooibroek M.Lutz A.Spek E.Bouwman # Attachment 'cif-[Pd(L2)2][OTs]2_3_Toluene.txt' # CIF-file generated for s4109a P -1 R = 0.04 #============================================================================== data_s4109a _database_code_depnum_ccdc_archive 'CCDC 780230' #TrackingRef 'cif-[Pd(L2)2][OTs]2_3_Toluene.txt' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C70 H84 O8 P4 Pd, C7 H7.80 O3.40 S, C6.46 H7.73 O0.13, C7 H7 O3 S, H2 O' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C90.46 H108.53 O15.53 P4 Pd S2' _chemical_formula_iupac ? _chemical_formula_weight 1738.86 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M '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 14.6603(1) _cell_length_b 17.0421(1) _cell_length_c 20.0826(2) _cell_angle_alpha 65.3220 _cell_angle_beta 83.6920 _cell_angle_gamma 69.4520 _cell_volume 4265.20(6) _cell_formula_units_Z 2 _cell_measurement_temperature 150 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; ; _exptl_crystal_description ' ?' _exptl_crystal_colour ' ?' _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.354 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1827 _exptl_absorpt_coefficient_mu 0.407 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type ' ?' # Example: '(North et al., 1968)' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total ? # number of observed reflections (> n sig(I)) _reflns_number_gt ? _reflns_threshold_expression ? _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ? _refine_ls_structure_factor_coef ? _refine_ls_matrix_type ? _refine_ls_weighting_scheme ' ?' _refine_ls_weighting_details ? _atom_sites_solution_primary ' ?' _atom_sites_solution_secondary ' ?' _atom_sites_solution_hydrogens ' ?' # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment ' ?' _refine_ls_extinction_method ' ?' _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns ? _refine_ls_number_parameters ? _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_wR_factor_gt ? _refine_ls_goodness_of_fit_ref ? _refine_ls_restrained_S_all ? _refine_ls_shift/su_max ? _refine_ls_shift/su_mean ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_diff_density_rms ? #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Pd1 Pd Uani 0.23914(1) 0.73927(1) 0.24917(1) 1.000 0.0164(1) . . P1 P Uani 0.09212(4) 0.79200(4) 0.30598(3) 1.000 0.0197(2) . . P2 P Uani 0.13581(4) 0.75726(4) 0.15583(3) 1.000 0.0190(2) . . P3 P Uani 0.34280(4) 0.75871(4) 0.31875(3) 1.000 0.0194(2) . . P4 P Uani 0.38472(4) 0.65142(4) 0.21469(3) 1.000 0.0177(2) . . O1 O Uani -0.10456(12) 0.90771(12) 0.33127(10) 1.000 0.0325(6) . . O2 O Uani -0.01557(13) 0.73890(13) 0.07605(10) 1.000 0.0356(6) . . O3 O Uani 0.46941(13) 0.83810(12) 0.35768(10) 1.000 0.0317(6) . . O4 O Uani 0.55329(12) 0.49433(11) 0.21396(9) 1.000 0.0260(5) . . O5 O Uani 0.13240(13) 0.59553(12) 0.39719(10) 1.000 0.0318(6) . . O6 O Uani 0.17372(12) 0.92882(12) 0.07529(9) 1.000 0.0281(5) . . O7 O Uani 0.33680(14) 0.62160(12) 0.46931(10) 1.000 0.0369(6) . . O8 O Uani 0.41873(13) 0.77540(12) 0.06536(9) 1.000 0.0300(5) . . C1 C Uani -0.00490(17) 0.76193(17) 0.28268(13) 1.000 0.0252(7) . . C2 C Uani -0.05253(17) 0.82263(18) 0.20605(14) 1.000 0.0276(8) . . C3 C Uani 0.01943(16) 0.84965(16) 0.14778(13) 1.000 0.0235(7) . . C4 C Uani 0.46040(17) 0.66580(16) 0.34901(13) 1.000 0.0242(7) . . C5 C Uani 0.53232(17) 0.66159(17) 0.28831(14) 1.000 0.0271(8) . . C6 C Uani 0.49115(16) 0.68549(16) 0.21291(13) 1.000 0.0222(7) . . C101 C Uani 0.04698(16) 0.91420(16) 0.28243(12) 1.000 0.0217(6) . . C102 C Uani 0.10898(17) 0.96448(16) 0.25009(13) 1.000 0.0243(7) . . C103 C Uani 0.08370(18) 1.05613(17) 0.23754(14) 1.000 0.0291(8) . . C104 C Uani -0.0083(2) 1.09828(18) 0.25692(15) 1.000 0.0340(8) . . C105 C Uani -0.07303(19) 1.05118(18) 0.28740(14) 1.000 0.0321(8) . . C106 C Uani -0.04615(17) 0.95940(17) 0.30033(13) 1.000 0.0257(7) . . C107 C Uani -0.1987(2) 0.9517(2) 0.35163(19) 1.000 0.0485(11) . . C108 C Uani 0.1537(2) 1.10850(19) 0.20519(18) 1.000 0.0420(10) . . C201 C Uani 0.10749(17) 0.65608(17) 0.17063(13) 1.000 0.0240(7) . . C202 C Uani 0.16223(18) 0.57269(17) 0.22421(14) 1.000 0.0271(8) . . C203 C Uani 0.1511(2) 0.49049(18) 0.23643(16) 1.000 0.0351(9) . . C204 C Uani 0.0797(2) 0.4935(2) 0.19448(18) 1.000 0.0446(11) . . C205 C Uani 0.0233(2) 0.5750(2) 0.14203(17) 1.000 0.0414(10) . . C206 C Uani 0.03668(19) 0.65653(19) 0.12895(15) 1.000 0.0311(8) . . C207 C Uani -0.0635(3) 0.7355(2) 0.0197(2) 1.000 0.0634(14) . . C208 C Uani 0.2147(3) 0.4005(2) 0.29170(19) 1.000 0.0529(11) . . C301 C Uani 0.37715(16) 0.85791(15) 0.25929(13) 1.000 0.0210(7) . . C302 C Uani 0.34847(16) 0.90381(16) 0.18493(13) 1.000 0.0228(7) . . C303 C Uani 0.37550(17) 0.97845(17) 0.13830(14) 1.000 0.0267(7) . . C304 C Uani 0.43078(19) 1.00855(18) 0.16750(15) 1.000 0.0323(8) . . C305 C Uani 0.46125(18) 0.96453(18) 0.24041(15) 1.000 0.0319(8) . . C306 C Uani 0.43687(17) 0.88841(17) 0.28604(14) 1.000 0.0255(7) . . C307 C Uani 0.5031(2) 0.8816(2) 0.39213(17) 1.000 0.0439(11) . . C308 C Uani 0.3448(2) 1.0274(2) 0.05809(15) 1.000 0.0383(9) . . C401 C Uani 0.41903(16) 0.53391(15) 0.28361(12) 1.000 0.0202(7) . . C402 C Uani 0.36672(17) 0.50838(16) 0.34688(13) 1.000 0.0230(7) . . C403 C Uani 0.39259(18) 0.41819(17) 0.39927(13) 1.000 0.0283(8) . . C404 C Uani 0.4724(2) 0.35311(18) 0.38645(15) 1.000 0.0341(8) . . C405 C Uani 0.52584(19) 0.37591(17) 0.32465(14) 1.000 0.0308(8) . . C406 C Uani 0.50073(17) 0.46612(16) 0.27391(13) 1.000 0.0238(7) . . C407 C Uani 0.60180(19) 0.43061(19) 0.18125(15) 1.000 0.0335(8) . . C408 C Uani 0.3351(2) 0.3911(2) 0.46697(15) 1.000 0.0403(9) . . C501 C Uani 0.09123(17) 0.73827(17) 0.40589(13) 1.000 0.0250(7) . . C502 C Uani 0.06498(18) 0.78965(19) 0.44762(14) 1.000 0.0310(8) . . C503 C Uani 0.0496(2) 0.7500(2) 0.52244(15) 1.000 0.0403(9) . . C504 C Uani 0.0627(2) 0.6573(2) 0.55456(15) 1.000 0.0453(10) . . C505 C Uani 0.0902(2) 0.6052(2) 0.51431(15) 1.000 0.0412(9) . . C506 C Uani 0.10457(18) 0.64483(17) 0.43992(14) 1.000 0.0289(8) . . C507 C Uani 0.0840(2) 0.5310(2) 0.41072(17) 1.000 0.0437(10) . . C508 C Uani 0.0199(3) 0.8078(2) 0.56669(17) 1.000 0.0591(13) . . C601 C Uani 0.17151(16) 0.79885(16) 0.06112(12) 1.000 0.0222(7) . . C602 C Uani 0.17941(17) 0.75202(18) 0.01717(13) 1.000 0.0263(7) . . C603 C Uani 0.19171(19) 0.7908(2) -0.05784(14) 1.000 0.0322(8) . . C604 C Uani 0.1991(2) 0.8773(2) -0.08789(14) 1.000 0.0367(9) . . C605 C Uani 0.19267(19) 0.92559(19) -0.04547(14) 1.000 0.0337(8) . . C606 C Uani 0.17887(17) 0.88601(17) 0.02906(13) 1.000 0.0252(7) . . C607 C Uani 0.1128(2) 1.02308(18) 0.04919(15) 1.000 0.0364(9) . . C608 C Uani 0.1984(2) 0.7386(2) -0.10391(15) 1.000 0.0435(10) . . C701 C Uani 0.29845(17) 0.77979(17) 0.39965(13) 1.000 0.0248(7) . . C702 C Uani 0.26092(19) 0.86934(19) 0.39491(14) 1.000 0.0313(8) . . C703 C Uani 0.2360(2) 0.8878(2) 0.45671(17) 1.000 0.0427(10) . . C704 C Uani 0.2506(2) 0.8145(2) 0.52405(17) 1.000 0.0491(11) . . C705 C Uani 0.2842(2) 0.7254(2) 0.53095(15) 1.000 0.0440(10) . . C706 C Uani 0.30658(19) 0.70722(18) 0.46848(14) 1.000 0.0320(8) . . C707 C Uani 0.3657(3) 0.5458(2) 0.53914(19) 1.000 0.0642(13) . . C708 C Uani 0.1933(3) 0.9859(3) 0.4491(2) 1.000 0.0728(16) . . C801 C Uani 0.38455(16) 0.63931(16) 0.12935(12) 1.000 0.0214(7) . . C802 C Uani 0.36624(16) 0.56421(17) 0.12973(13) 1.000 0.0253(8) . . C803 C Uani 0.37586(18) 0.54561(19) 0.06767(15) 1.000 0.0306(8) . . C804 C Uani 0.40662(18) 0.6037(2) 0.00494(15) 1.000 0.0333(9) . . C805 C Uani 0.42305(18) 0.67992(19) 0.00196(14) 1.000 0.0318(8) . . C806 C Uani 0.40954(17) 0.69939(17) 0.06359(13) 1.000 0.0255(7) . . C807 C Uani 0.4584(2) 0.8311(2) 0.00285(15) 1.000 0.0389(9) . . C808 C Uani 0.3550(2) 0.4638(2) 0.07109(18) 1.000 0.0431(11) . . S1B S Uani 0.90150(10) 0.37162(7) 0.21979(10) 0.731(4) 0.0496(5) . . O1B O Uani 0.9994(2) 0.3222(2) 0.2082(2) 0.731(4) 0.0716(13) . . O2B O Uani 0.8998(3) 0.4151(2) 0.26792(18) 0.731(4) 0.0648(14) . . O3B O Uani 0.8379(5) 0.3183(4) 0.2391(4) 0.731(4) 0.0645(19) . . C1B C Uani 0.8577(3) 0.4650(2) 0.1333(3) 0.731(4) 0.0417(14) . . C2B C Uani 0.7764(3) 0.5394(3) 0.1292(3) 0.731(4) 0.0502(17) . . C3B C Uani 0.7421(4) 0.6120(3) 0.0624(3) 0.731(4) 0.0534(19) . . C4B C Uani 0.7880(4) 0.6123(4) -0.0010(4) 0.731(4) 0.056(2) . . C5B C Uani 0.8678(4) 0.5376(4) 0.0035(4) 0.731(4) 0.063(2) . . C6B C Uani 0.9023(3) 0.4642(3) 0.0694(3) 0.731(4) 0.0549(19) . . C7B C Uani 0.7508(6) 0.6928(5) -0.0735(4) 0.731(4) 0.083(3) . . S1C S Uiso 0.8621(3) 0.3765(2) 0.24971(16) 0.269(4) 0.0335(9) . . C5C C Uiso 0.8598(8) 0.5230(7) 0.0300(5) 0.269(4) 0.033(3) . . C6C C Uiso 0.8826(6) 0.4541(6) 0.1000(4) 0.269(4) 0.021(3) . . C7C C Uiso 0.7594(12) 0.6821(10) -0.0584(7) 0.269(4) 0.050(5) . . O3C O Uiso 0.8406(10) 0.3021(7) 0.2450(7) 0.269(4) 0.032(3) . . C1C C Uiso 0.8330(4) 0.4650(4) 0.1593(3) 0.269(4) 0.017(2) . . C2C C Uiso 0.7585(7) 0.5466(6) 0.1478(5) 0.269(4) 0.020(3) . . C3C C Uiso 0.7358(9) 0.6153(7) 0.0778(6) 0.269(4) 0.033(4) . . O1C O Uiso 0.9663(5) 0.3501(7) 0.2615(5) 0.269(4) 0.074(3) . . O1G O Uani 0.7202(4) 0.4628(5) 0.3128(3) 0.400 0.064(2) . . O2C O Uiso 0.8050(6) 0.4139(6) 0.2976(4) 0.269(4) 0.070(3) . . C4C C Uiso 0.7855(8) 0.6054(7) 0.0179(6) 0.269(4) 0.035(4) . . C1D C Uani 0.2762(3) 0.2097(4) 0.7881(2) 0.866(4) 0.088(2) . . C2D C Uani 0.2331(3) 0.2987(3) 0.7824(3) 0.866(4) 0.0569(16) . . C3D C Uani 0.1990(3) 0.3702(3) 0.7055(4) 0.866(4) 0.081(2) . . C4D C Uani 0.2139(3) 0.3490(3) 0.6506(3) 0.866(4) 0.0691(17) . . C5D C Uani 0.2580(3) 0.2561(3) 0.6601(3) 0.866(4) 0.0645(17) . . C6D C Uani 0.2839(3) 0.1929(3) 0.72754(19) 0.866(4) 0.0424(11) . . C7D C Uani 0.3124(3) 0.1329(4) 0.8596(2) 0.866(4) 0.0707(18) . . C2E C Uani 0.2762(3) 0.2097(4) 0.7881(2) 0.134(4) 0.088(2) . . O1E O Uiso 0.2330(8) 0.2932(9) 0.7309(7) 0.134(4) 0.023(3) . . C1E C Uiso 0.3123(9) 0.1257(8) 0.7833(8) 0.134(4) 0.010(3) . . C3E C Uiso 0.2860(10) 0.2049(12) 0.8589(7) 0.134(4) 0.017(4) . . S1A S Uani 0.55182(6) 0.16011(5) 0.20775(4) 1.000 0.0363(2) . . O1A O Uani 0.59759(17) 0.22605(15) 0.20014(11) 1.000 0.0508(8) . . O2A O Uani 0.62019(16) 0.06945(15) 0.22387(12) 1.000 0.0518(8) . . O3A O Uani 0.48308(16) 0.19194(16) 0.14800(10) 1.000 0.0492(8) . . C1A C Uani 0.48141(19) 0.15072(8) 0.28683(13) 1.000 0.0332(9) . . C2A C Uani 0.5276(2) 0.12378(17) 0.35319(14) 1.000 0.0434(10) . . C3A C Uani 0.4739(2) 0.1158(2) 0.41504(16) 1.000 0.0522(11) . . C4A C Uani 0.3741(2) 0.1353(2) 0.41165(16) 1.000 0.0497(11) . . C5A C Uani 0.3292(2) 0.16133(19) 0.34499(16) 1.000 0.0472(11) . . C6A C Uani 0.3827(2) 0.16841(18) 0.28266(15) 1.000 0.0399(9) . . C7A C Uani 0.3149(3) 0.1292(3) 0.4795(2) 1.000 0.0748(16) . . O1F O Uani 0.72484(13) 0.20114(13) 0.30767(10) 1.000 0.0372(6) . . H1A H Uiso 0.02260 0.69770 0.28750 1.000 0.0300 . . H1B H Uiso -0.05610 0.76460 0.31900 1.000 0.0300 . . H2A H Uiso -0.08590 0.78970 0.19240 1.000 0.0330 . . H2B H Uiso -0.10270 0.87900 0.20700 1.000 0.0330 . . H3A H Uiso 0.03320 0.90130 0.15020 1.000 0.0280 . . H3B H Uiso -0.01170 0.87200 0.09890 1.000 0.0280 . . H4A H Uiso 0.49120 0.67270 0.38680 1.000 0.0290 . . H4B H Uiso 0.44830 0.60660 0.37250 1.000 0.0290 . . H5A H Uiso 0.56830 0.70360 0.28200 1.000 0.0320 . . H5B H Uiso 0.58050 0.59870 0.30560 1.000 0.0320 . . H6A H Uiso 0.54330 0.65550 0.18690 1.000 0.0270 . . H6B H Uiso 0.47270 0.75260 0.18430 1.000 0.0270 . . H10A H Uiso -0.19150 0.97660 0.38610 1.000 0.0720 . . H10B H Uiso -0.23250 0.90700 0.37500 1.000 0.0720 . . H10C H Uiso -0.23670 1.00170 0.30780 1.000 0.0720 . . H10D H Uiso 0.12310 1.17140 0.20170 1.000 0.0630 . . H10E H Uiso 0.17020 1.11000 0.15620 1.000 0.0630 . . H10F H Uiso 0.21310 1.07820 0.23680 1.000 0.0630 . . H20A H Uiso -0.01830 0.69120 0.00190 1.000 0.0950 . . H20B H Uiso -0.08510 0.79640 -0.02080 1.000 0.0950 . . H20C H Uiso -0.12020 0.71660 0.03950 1.000 0.0950 . . H20D H Uiso 0.25140 0.41180 0.32270 1.000 0.0790 . . H20E H Uiso 0.26020 0.36580 0.26610 1.000 0.0790 . . H20F H Uiso 0.17390 0.36520 0.32240 1.000 0.0790 . . H30A H Uiso 0.56440 0.88970 0.37110 1.000 0.0660 . . H30B H Uiso 0.51390 0.84330 0.44490 1.000 0.0660 . . H30C H Uiso 0.45410 0.94160 0.38410 1.000 0.0660 . . H30D H Uiso 0.32150 0.98910 0.04370 1.000 0.0570 . . H30E H Uiso 0.40050 1.03900 0.02910 1.000 0.0570 . . H30F H Uiso 0.29230 1.08580 0.04930 1.000 0.0570 . . H40A H Uiso 0.66400 0.38880 0.20810 1.000 0.0500 . . H40B H Uiso 0.61400 0.46440 0.13000 1.000 0.0500 . . H40C H Uiso 0.56050 0.39520 0.18340 1.000 0.0500 . . H40D H Uiso 0.29810 0.35530 0.46290 1.000 0.0600 . . H40E H Uiso 0.29010 0.44640 0.47190 1.000 0.0600 . . H40F H Uiso 0.37990 0.35410 0.51020 1.000 0.0600 . . H50A H Uiso 0.10930 0.47830 0.45730 1.000 0.0660 . . H50B H Uiso 0.09570 0.51030 0.37080 1.000 0.0660 . . H50C H Uiso 0.01380 0.56030 0.41330 1.000 0.0660 . . H50D H Uiso -0.04210 0.80440 0.58950 1.000 0.0890 . . H50E H Uiso 0.01210 0.87180 0.53430 1.000 0.0890 . . H50F H Uiso 0.07030 0.78480 0.60500 1.000 0.0890 . . H60A H Uiso 0.14040 1.05950 0.00560 1.000 0.0550 . . H60B H Uiso 0.10880 1.04540 0.08760 1.000 0.0550 . . H60C H Uiso 0.04730 1.02900 0.03650 1.000 0.0550 . . H60D H Uiso 0.20830 0.67410 -0.07190 1.000 0.0650 . . H60E H Uiso 0.25330 0.74260 -0.13610 1.000 0.0650 . . H60F H Uiso 0.13780 0.76500 -0.13370 1.000 0.0650 . . H70A H Uiso 0.41290 0.55410 0.56430 1.000 0.0960 . . H70B H Uiso 0.39560 0.48870 0.53210 1.000 0.0960 . . H70C H Uiso 0.30830 0.54270 0.56880 1.000 0.0960 . . H70D H Uiso 0.24470 1.01350 0.43680 1.000 0.1090 . . H70E H Uiso 0.16550 0.98710 0.49540 1.000 0.1090 . . H70F H Uiso 0.14210 1.02080 0.41000 1.000 0.1090 . . H80A H Uiso 0.52070 0.79270 -0.00770 1.000 0.0580 . . H80B H Uiso 0.46890 0.87880 0.01310 1.000 0.0580 . . H80C H Uiso 0.41290 0.85990 -0.03960 1.000 0.0580 . . H80D H Uiso 0.35990 0.46330 0.02220 1.000 0.0650 . . H80E H Uiso 0.28900 0.46710 0.08810 1.000 0.0650 . . H80F H Uiso 0.40240 0.40750 0.10520 1.000 0.0650 . . H102 H Uiso 0.17110 0.93490 0.23610 1.000 0.0290 . . H104 H Uiso -0.02730 1.16090 0.24910 1.000 0.0410 . . H105 H Uiso -0.13600 1.08190 0.29950 1.000 0.0390 . . H202 H Uiso 0.20920 0.57210 0.25360 1.000 0.0330 . . H204 H Uiso 0.06970 0.43820 0.20220 1.000 0.0540 . . H205 H Uiso -0.02560 0.57540 0.11440 1.000 0.0500 . . H302 H Uiso 0.30930 0.88340 0.16570 1.000 0.0270 . . H304 H Uiso 0.44810 1.06070 0.13660 1.000 0.0390 . . H305 H Uiso 0.49900 0.98650 0.25940 1.000 0.0380 . . H402 H Uiso 0.31190 0.55380 0.35440 1.000 0.0280 . . H404 H Uiso 0.49070 0.29110 0.42120 1.000 0.0410 . . H405 H Uiso 0.57970 0.32990 0.31700 1.000 0.0370 . . H502 H Uiso 0.05730 0.85300 0.42490 1.000 0.0370 . . H504 H Uiso 0.05260 0.62920 0.60540 1.000 0.0540 . . H505 H Uiso 0.09950 0.54140 0.53760 1.000 0.0490 . . H602 H Uiso 0.17630 0.69170 0.03900 1.000 0.0320 . . H604 H Uiso 0.20880 0.90450 -0.13890 1.000 0.0440 . . H605 H Uiso 0.19770 0.98520 -0.06730 1.000 0.0400 . . H702 H Uiso 0.25220 0.91900 0.34810 1.000 0.0380 . . H704 H Uiso 0.23700 0.82610 0.56710 1.000 0.0590 . . H705 H Uiso 0.29220 0.67630 0.57810 1.000 0.0530 . . H802 H Uiso 0.34660 0.52450 0.17370 1.000 0.0300 . . H804 H Uiso 0.41670 0.59060 -0.03740 1.000 0.0400 . . H805 H Uiso 0.44350 0.71890 -0.04200 1.000 0.0380 . . H6D H Uiso 0.95710 0.41290 0.07080 0.731(4) 0.0660 . . H7E H Uiso 0.73800 0.75010 -0.06780 0.731(4) 0.1240 . . H7F H Uiso 0.69030 0.69210 -0.08940 0.731(4) 0.1240 . . H7D H Uiso 0.79980 0.68850 -0.11030 0.731(4) 0.1240 . . H2D H Uiso 0.74390 0.54070 0.17260 0.731(4) 0.0600 . . H3D H Uiso 0.68590 0.66250 0.06040 0.731(4) 0.0640 . . H5D H Uiso 0.90000 0.53650 -0.04000 0.731(4) 0.0760 . . H1G H Uiso 0.78470 0.42930 0.30020 0.400 0.0960 . . H2E H Uiso 0.72280 0.55570 0.18800 0.269(4) 0.0240 . . H2H H Uiso 0.67240 0.47310 0.27840 0.400 0.0960 . . H3E H Uiso 0.68420 0.67100 0.07080 0.269(4) 0.0400 . . H5E H Uiso 0.89550 0.51370 -0.01010 0.269(4) 0.0400 . . H6E H Uiso 0.93380 0.39800 0.10710 0.269(4) 0.0250 . . H7G H Uiso 0.79630 0.66010 -0.09460 0.269(4) 0.0750 . . H7H H Uiso 0.77560 0.73420 -0.06060 0.269(4) 0.0750 . . H7I H Uiso 0.68940 0.70160 -0.06930 0.269(4) 0.0750 . . H2F H Uiso 0.22540 0.31380 0.82370 0.866(4) 0.0680 . . H7J H Uiso 0.32220 0.07490 0.85590 0.866(4) 0.1060 . . H7K H Uiso 0.26460 0.14000 0.89660 0.866(4) 0.1060 . . H7L H Uiso 0.37440 0.13250 0.87370 0.866(4) 0.1060 . . H3F H Uiso 0.16580 0.43240 0.69800 0.866(4) 0.0960 . . H4D H Uiso 0.19540 0.39590 0.60260 0.866(4) 0.0820 . . H5F H Uiso 0.26850 0.23980 0.61930 0.866(4) 0.0780 . . H6F H Uiso 0.31010 0.13070 0.73380 0.866(4) 0.0510 . . H1C H Uiso 0.30280 0.13450 0.73270 0.134(4) 0.0160 . . H1D H Uiso 0.27760 0.08540 0.81630 0.134(4) 0.0160 . . H1E H Uiso 0.38200 0.09770 0.79730 0.134(4) 0.0160 . . H3G H Uiso 0.25900 0.26670 0.85810 0.134(4) 0.0260 . . H3H H Uiso 0.35510 0.17830 0.87450 0.134(4) 0.0260 . . H3I H Uiso 0.25060 0.16630 0.89340 0.134(4) 0.0260 . . H2C H Uiso 0.59590 0.11090 0.35610 1.000 0.0520 . . H3C H Uiso 0.50580 0.09660 0.46070 1.000 0.0630 . . H5C H Uiso 0.26080 0.17450 0.34190 1.000 0.0560 . . H6C H Uiso 0.35140 0.18540 0.23730 1.000 0.0480 . . H7A H Uiso 0.24580 0.14700 0.46660 1.000 0.1120 . . H7B H Uiso 0.32310 0.17060 0.49880 1.000 0.1120 . . H7C H Uiso 0.33750 0.06610 0.51690 1.000 0.1120 . . H1F H Uiso 0.68180 0.22010 0.26750 1.000 0.0500 . . H2G H Uiso 0.77540 0.22800 0.29390 1.000 0.0500 . . 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 0.0171(1) 0.0160(1) 0.0167(1) -0.0073(1) 0.0001(1) -0.0052(1) P1 0.0191(3) 0.0191(3) 0.0190(3) -0.0076(2) 0.0027(2) -0.0049(2) P2 0.0189(3) 0.0205(3) 0.0201(3) -0.0093(2) -0.0006(2) -0.0077(2) P3 0.0217(3) 0.0174(3) 0.0192(3) -0.0083(2) -0.0040(2) -0.0044(2) P4 0.0180(3) 0.0173(3) 0.0186(3) -0.0087(2) 0.0019(2) -0.0056(2) O1 0.0243(9) 0.0321(10) 0.0370(10) -0.0147(8) 0.0102(7) -0.0066(8) O2 0.0362(10) 0.0335(10) 0.0447(11) -0.0188(9) -0.0134(8) -0.0124(8) O3 0.0362(10) 0.0297(10) 0.0342(10) -0.0145(8) -0.0125(8) -0.0109(8) O4 0.0258(9) 0.0223(9) 0.0305(9) -0.0145(8) 0.0074(7) -0.0059(7) O5 0.0360(10) 0.0231(9) 0.0321(10) -0.0093(8) 0.0100(8) -0.0102(8) O6 0.0357(10) 0.0255(9) 0.0257(9) -0.0085(8) -0.0050(7) -0.0139(8) O7 0.0450(11) 0.0255(10) 0.0285(10) -0.0028(8) -0.0045(8) -0.0067(8) O8 0.0422(10) 0.0262(9) 0.0228(9) -0.0090(8) 0.0069(7) -0.0158(8) C1 0.0214(12) 0.0258(13) 0.0293(13) -0.0107(11) 0.0053(10) -0.0108(10) C2 0.0195(12) 0.0311(14) 0.0338(14) -0.0150(12) -0.0012(10) -0.0076(10) C3 0.0205(11) 0.0234(12) 0.0253(12) -0.0094(10) -0.0038(9) -0.0051(9) C4 0.0253(12) 0.0207(12) 0.0247(12) -0.0107(10) -0.0091(9) -0.0010(9) C5 0.0208(12) 0.0265(13) 0.0346(14) -0.0139(11) -0.0031(10) -0.0058(10) C6 0.0199(11) 0.0214(12) 0.0281(13) -0.0121(10) 0.0033(9) -0.0084(9) C101 0.0223(11) 0.0181(11) 0.0200(11) -0.0075(10) 0.0004(9) -0.0018(9) C102 0.0237(12) 0.0227(12) 0.0244(12) -0.0103(10) -0.0001(9) -0.0041(9) C103 0.0324(14) 0.0216(13) 0.0304(14) -0.0092(11) -0.0016(11) -0.0068(10) C104 0.0397(15) 0.0209(13) 0.0364(15) -0.0133(12) -0.0022(12) -0.0015(11) C105 0.0311(14) 0.0272(14) 0.0310(14) -0.0137(12) 0.0038(11) -0.0002(11) C106 0.0265(12) 0.0248(13) 0.0217(12) -0.0088(10) 0.0032(9) -0.0055(10) C107 0.0325(15) 0.057(2) 0.063(2) -0.0377(18) 0.0245(14) -0.0135(14) C108 0.0448(17) 0.0271(15) 0.0550(19) -0.0156(14) 0.0050(14) -0.0154(13) C201 0.0237(12) 0.0257(13) 0.0293(13) -0.0154(11) 0.0044(10) -0.0119(10) C202 0.0278(13) 0.0279(13) 0.0308(13) -0.0147(11) 0.0037(10) -0.0128(10) C203 0.0406(15) 0.0264(14) 0.0409(16) -0.0129(12) 0.0033(12) -0.0158(12) C204 0.0544(19) 0.0333(16) 0.060(2) -0.0217(15) 0.0033(15) -0.0276(14) C205 0.0406(16) 0.0404(17) 0.0547(19) -0.0219(15) -0.0048(14) -0.0218(13) C206 0.0306(14) 0.0325(15) 0.0368(15) -0.0166(12) 0.0001(11) -0.0146(11) C207 0.076(2) 0.044(2) 0.075(3) -0.0261(19) -0.046(2) -0.0091(17) C208 0.068(2) 0.0254(16) 0.061(2) -0.0114(15) -0.0074(17) -0.0156(15) C301 0.0207(11) 0.0178(11) 0.0255(12) -0.0106(10) -0.0013(9) -0.0049(9) C302 0.0206(11) 0.0206(12) 0.0280(13) -0.0104(10) -0.0020(9) -0.0065(9) C303 0.0255(12) 0.0219(12) 0.0296(13) -0.0087(11) 0.0012(10) -0.0068(10) C304 0.0344(14) 0.0245(13) 0.0396(15) -0.0105(12) 0.0040(11) -0.0156(11) C305 0.0295(13) 0.0282(14) 0.0463(16) -0.0185(13) -0.0024(11) -0.0141(11) C306 0.0239(12) 0.0237(13) 0.0306(13) -0.0138(11) -0.0062(10) -0.0043(10) C307 0.0535(18) 0.0494(19) 0.0447(18) -0.0281(15) -0.0120(14) -0.0205(15) C308 0.0425(16) 0.0359(16) 0.0326(15) -0.0062(13) 0.0028(12) -0.0188(13) C401 0.0205(11) 0.0184(11) 0.0233(12) -0.0103(10) 0.0003(9) -0.0061(9) C402 0.0230(12) 0.0214(12) 0.0257(12) -0.0112(10) 0.0014(9) -0.0068(9) C403 0.0329(14) 0.0237(13) 0.0246(13) -0.0065(11) 0.0019(10) -0.0095(10) C404 0.0405(15) 0.0205(13) 0.0319(14) -0.0044(11) -0.0010(11) -0.0064(11) C405 0.0306(13) 0.0197(12) 0.0341(14) -0.0090(11) 0.0009(11) -0.0016(10) C406 0.0253(12) 0.0220(12) 0.0259(12) -0.0115(10) 0.0016(9) -0.0082(10) C407 0.0331(14) 0.0329(15) 0.0388(15) -0.0227(13) 0.0078(11) -0.0080(11) C408 0.0478(17) 0.0329(16) 0.0303(15) -0.0046(12) 0.0069(12) -0.0142(13) C501 0.0217(12) 0.0262(13) 0.0217(12) -0.0075(10) 0.0043(9) -0.0057(10) C502 0.0330(14) 0.0304(14) 0.0238(13) -0.0110(11) 0.0016(10) -0.0044(11) C503 0.0424(16) 0.0460(18) 0.0239(14) -0.0137(13) 0.0056(12) -0.0069(13) C504 0.0553(19) 0.0447(18) 0.0208(14) -0.0040(13) 0.0082(12) -0.0132(15) C505 0.0492(17) 0.0317(15) 0.0277(15) -0.0008(12) 0.0061(12) -0.0117(13) C506 0.0264(13) 0.0254(13) 0.0267(13) -0.0063(11) 0.0046(10) -0.0056(10) C507 0.0522(18) 0.0328(16) 0.0467(18) -0.0137(14) 0.0127(14) -0.0213(14) C508 0.082(3) 0.057(2) 0.0323(17) -0.0248(16) 0.0151(16) -0.0124(19) C601 0.0208(11) 0.0255(12) 0.0184(11) -0.0071(10) -0.0027(9) -0.0069(9) C602 0.0256(12) 0.0298(13) 0.0241(12) -0.0124(11) -0.0017(10) -0.0074(10) C603 0.0295(13) 0.0419(16) 0.0253(13) -0.0159(12) -0.0012(10) -0.0087(12) C604 0.0401(16) 0.0478(18) 0.0191(13) -0.0099(12) 0.0037(11) -0.0166(13) C605 0.0387(15) 0.0361(15) 0.0245(13) -0.0052(12) 0.0005(11) -0.0192(12) C606 0.0231(12) 0.0289(13) 0.0242(12) -0.0098(11) -0.0026(9) -0.0097(10) C607 0.0482(17) 0.0285(14) 0.0318(15) -0.0095(12) -0.0040(12) -0.0138(12) C608 0.0525(18) 0.056(2) 0.0284(15) -0.0238(14) 0.0015(13) -0.0175(15) C701 0.0277(12) 0.0267(13) 0.0223(12) -0.0129(10) -0.0060(9) -0.0060(10) C702 0.0337(14) 0.0328(14) 0.0291(14) -0.0163(12) -0.0021(11) -0.0075(11) C703 0.0523(18) 0.0438(18) 0.0434(18) -0.0299(15) 0.0051(14) -0.0153(14) C704 0.059(2) 0.066(2) 0.0343(17) -0.0321(17) 0.0011(14) -0.0203(17) C705 0.0520(18) 0.0516(19) 0.0210(14) -0.0112(13) -0.0063(12) -0.0113(15) C706 0.0315(14) 0.0311(14) 0.0281(14) -0.0088(12) -0.0063(11) -0.0062(11) C707 0.088(3) 0.0334(18) 0.051(2) 0.0058(16) -0.0327(19) -0.0150(18) C708 0.106(3) 0.055(2) 0.075(3) -0.050(2) 0.023(2) -0.024(2) C801 0.0192(11) 0.0236(12) 0.0213(12) -0.0118(10) 0.0014(9) -0.0040(9) C802 0.0213(12) 0.0309(14) 0.0272(13) -0.0165(11) 0.0026(9) -0.0074(10) C803 0.0240(13) 0.0398(15) 0.0377(15) -0.0260(13) 0.0007(11) -0.0093(11) C804 0.0297(14) 0.0469(17) 0.0303(14) -0.0255(13) 0.0024(11) -0.0091(12) C805 0.0309(14) 0.0405(16) 0.0232(13) -0.0141(12) 0.0046(10) -0.0108(12) C806 0.0245(12) 0.0263(13) 0.0248(13) -0.0114(11) 0.0016(9) -0.0064(10) C807 0.0499(17) 0.0330(15) 0.0329(15) -0.0087(13) 0.0126(13) -0.0218(13) C808 0.0453(17) 0.0527(19) 0.0543(19) -0.0393(17) 0.0103(14) -0.0238(15) S1B 0.0372(7) 0.0285(6) 0.0855(11) -0.0238(6) -0.0198(7) -0.0065(4) O1B 0.0390(17) 0.0362(18) 0.128(3) -0.022(2) -0.0164(19) -0.0076(14) O2B 0.093(3) 0.0419(19) 0.064(2) -0.0208(16) -0.0282(19) -0.0195(18) O3B 0.055(3) 0.046(3) 0.098(4) -0.024(3) -0.0130(19) -0.025(2) C1B 0.036(2) 0.038(2) 0.066(3) -0.031(2) 0.001(2) -0.0170(18) C2B 0.049(3) 0.041(3) 0.064(3) -0.024(3) 0.006(3) -0.017(2) C3B 0.052(3) 0.032(3) 0.073(4) -0.016(3) -0.011(3) -0.013(2) C4B 0.063(4) 0.057(4) 0.065(4) -0.022(3) -0.010(3) -0.041(3) C5B 0.069(4) 0.082(4) 0.070(4) -0.046(3) 0.007(3) -0.044(3) C6B 0.051(3) 0.057(3) 0.077(4) -0.045(3) 0.004(3) -0.020(2) C7B 0.115(6) 0.077(4) 0.069(4) -0.009(3) -0.016(4) -0.067(4) O1G 0.052(3) 0.081(4) 0.056(4) -0.026(3) 0.000(3) -0.020(3) C1D 0.053(2) 0.129(5) 0.070(3) -0.010(3) 0.006(2) -0.054(3) C2D 0.042(2) 0.048(2) 0.096(4) -0.040(3) 0.024(2) -0.0257(18) C3D 0.057(3) 0.053(3) 0.148(5) -0.057(4) 0.045(3) -0.029(2) C4D 0.053(3) 0.057(3) 0.064(3) 0.003(2) -0.003(2) -0.013(2) C5D 0.054(3) 0.072(3) 0.065(3) -0.030(3) 0.006(2) -0.017(2) C6D 0.0423(19) 0.055(2) 0.038(2) -0.0185(18) 0.0110(15) -0.0288(17) C7D 0.055(3) 0.090(4) 0.043(2) 0.005(2) -0.0023(19) -0.035(2) C2E 0.053(2) 0.129(5) 0.070(3) -0.010(3) 0.006(2) -0.054(3) S1A 0.0550(4) 0.0393(4) 0.0267(3) -0.0147(3) 0.0103(3) -0.0307(3) O1A 0.0828(16) 0.0593(15) 0.0351(11) -0.0212(11) 0.0172(11) -0.0542(13) O2A 0.0559(14) 0.0489(14) 0.0570(14) -0.0264(12) 0.0190(11) -0.0241(11) O3A 0.0687(15) 0.0672(15) 0.0259(10) -0.0186(10) 0.0074(10) -0.0411(12) C1A 0.0530(17) 0.0256(14) 0.0268(14) -0.0107(11) 0.0092(12) -0.0220(12) C2A 0.0586(19) 0.0500(19) 0.0331(16) -0.0178(14) 0.0081(13) -0.0321(16) C3A 0.077(2) 0.067(2) 0.0330(17) -0.0244(16) 0.0135(15) -0.046(2) C4A 0.077(2) 0.051(2) 0.0419(18) -0.0294(16) 0.0253(16) -0.0393(18) C5A 0.0535(19) 0.0386(17) 0.053(2) -0.0201(15) 0.0161(15) -0.0218(15) C6A 0.0577(19) 0.0303(15) 0.0311(15) -0.0109(12) 0.0059(13) -0.0175(13) C7A 0.101(3) 0.104(3) 0.060(2) -0.055(2) 0.046(2) -0.067(3) O1F 0.0357(10) 0.0344(11) 0.0354(11) -0.0148(9) 0.0030(8) -0.0046(8) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1 P1 2.3897(7) . . yes Pd1 P2 2.3918(6) . . yes Pd1 P3 2.3619(6) . . yes Pd1 P4 2.3610(7) . . yes S1B O2B 1.437(4) . . yes S1B O3B 1.438(8) . . yes S1B C1B 1.784(5) . . yes S1B O1B 1.437(4) . . yes S1C O1C 1.449(10) . . yes S1C O3C 1.450(14) . . yes S1C C1C 1.785(6) . . yes S1C O2C 1.412(10) . . yes S1A O1A 1.449(3) . . yes S1A O2A 1.436(3) . . yes S1A C1A 1.777(3) . . yes S1A O3A 1.445(2) . . yes P1 C101 1.810(3) . . yes P1 C1 1.834(3) . . yes P1 C501 1.826(2) . . yes P2 C3 1.838(3) . . yes P2 C601 1.819(2) . . yes P2 C201 1.812(3) . . yes P3 C4 1.833(3) . . yes P3 C701 1.812(3) . . yes P3 C301 1.821(3) . . yes P4 C6 1.838(3) . . yes P4 C401 1.820(2) . . yes P4 C801 1.810(2) . . yes O1 C106 1.361(3) . . yes O1 C107 1.428(4) . . yes O2 C206 1.366(4) . . yes O2 C207 1.427(4) . . yes O3 C307 1.426(4) . . yes O3 C306 1.366(3) . . yes O4 C407 1.438(4) . . yes O4 C406 1.359(3) . . yes O5 C506 1.376(3) . . yes O5 C507 1.429(4) . . yes O6 C607 1.430(4) . . yes O6 C606 1.383(3) . . yes O7 C707 1.431(4) . . yes O7 C706 1.361(4) . . yes O8 C806 1.364(4) . . yes O8 C807 1.431(3) . . yes O1G H1G 0.9900 . . no O1G H2H 0.9600 . . no O1E C2E 1.381(15) . . yes O1F H1F 0.9500 . . no O1F H2G 0.9600 . . no C1 C2 1.525(4) . . no C2 C3 1.521(4) . . no C4 C5 1.530(4) . . no C5 C6 1.529(4) . . no C101 C102 1.391(4) . . no C1 H1B 0.9900 . . no C101 C106 1.404(4) . . no C1 H1A 0.9900 . . no C2 H2A 0.9900 . . no C102 C103 1.388(4) . . no C2 H2B 0.9900 . . no C3 H3B 0.9900 . . no C3 H3A 0.9900 . . no C103 C108 1.511(4) . . no C103 C104 1.387(4) . . no C104 C105 1.384(4) . . no C4 H4B 0.9900 . . no C4 H4A 0.9900 . . no C5 H5B 0.9900 . . no C105 C106 1.386(4) . . no C5 H5A 0.9900 . . no C6 H6B 0.9900 . . no C6 H6A 0.9900 . . no C201 C206 1.399(4) . . no C201 C202 1.391(4) . . no C1B C2B 1.382(7) . . no C1B C6B 1.378(7) . . no C1C C6C 1.372(10) . . no C1C C2C 1.379(12) . . no C102 H102 0.9500 . . no C202 C203 1.383(4) . . no C2B C3B 1.382(8) . . no C2C C3C 1.383(15) . . no C203 C208 1.502(5) . . no C203 C204 1.389(4) . . no C3B C4B 1.372(9) . . no C3C C4C 1.377(16) . . no C204 C205 1.373(5) . . no C104 H104 0.9500 . . no C4B C7B 1.510(11) . . no C4B C5B 1.371(10) . . no C4C C5C 1.385(17) . . no C4C C7C 1.519(18) . . no C205 C206 1.383(5) . . no C105 H105 0.9500 . . no C5B C6B 1.376(9) . . no C5C C6C 1.384(12) . . no C107 H10A 0.9800 . . no C107 H10B 0.9800 . . no C107 H10C 0.9800 . . no C108 H10F 0.9800 . . no C108 H10D 0.9800 . . no C108 H10E 0.9800 . . no C301 C306 1.408(4) . . no C301 C302 1.397(3) . . no C302 C303 1.389(4) . . no C202 H202 0.9500 . . no C2B H2D 0.9500 . . no C2C H2E 0.9500 . . no C303 C308 1.506(4) . . no C303 C304 1.383(4) . . no C3B H3D 0.9500 . . no C3C H3E 0.9500 . . no C204 H204 0.9500 . . no C304 C305 1.378(4) . . no C305 C306 1.383(4) . . no C205 H205 0.9500 . . no C5B H5D 0.9500 . . no C5C H5E 0.9500 . . no C6B H6D 0.9500 . . no C6C H6E 0.9500 . . no C207 H20C 0.9800 . . no C207 H20B 0.9800 . . no C207 H20A 0.9800 . . no C7B H7E 0.9800 . . no C7B H7D 0.9800 . . no C7B H7F 0.9800 . . no C7C H7I 0.9800 . . no C7C H7G 0.9800 . . no C7C H7H 0.9800 . . no C208 H20D 0.9800 . . no C208 H20F 0.9800 . . no C208 H20E 0.9800 . . no C401 C402 1.397(3) . . no C401 C406 1.405(4) . . no C1D C6D 1.346(6) . . no C1D C2D 1.382(8) . . no C1D C7D 1.472(6) . . no C1E C2E 1.382(16) . . no C402 C403 1.393(4) . . no C302 H302 0.9500 . . no C2D C3D 1.513(9) . . no C2E C3E 1.410(15) . . no C403 C404 1.388(4) . . no C403 C408 1.506(4) . . no C3D C4D 1.272(9) . . no C404 C405 1.379(4) . . no C304 H304 0.9500 . . no C4D C5D 1.420(8) . . no C405 C406 1.384(4) . . no C305 H305 0.9500 . . no C5D C6D 1.322(7) . . no C307 H30A 0.9800 . . no C307 H30C 0.9800 . . no C307 H30B 0.9800 . . no C308 H30D 0.9800 . . no C308 H30E 0.9800 . . no C308 H30F 0.9800 . . no C501 C502 1.387(4) . . no C501 C506 1.394(4) . . no C1E H1D 0.9800 . . no C1E H1E 0.9800 . . no C1E H1C 0.9800 . . no C502 C503 1.396(4) . . no C402 H402 0.9500 . . no C2D H2F 0.9500 . . no C503 C508 1.515(5) . . no C503 C504 1.383(5) . . no C3D H3F 0.9500 . . no C3E H3I 0.9800 . . no C3E H3G 0.9800 . . no C3E H3H 0.9800 . . no C504 C505 1.371(5) . . no C404 H404 0.9500 . . no C4D H4D 0.9500 . . no C405 H405 0.9500 . . no C505 C506 1.386(4) . . no C5D H5F 0.9500 . . no C6D H6F 0.9500 . . no C407 H40A 0.9800 . . no C407 H40C 0.9800 . . no C407 H40B 0.9800 . . no C7D H7J 0.9800 . . no C7D H7K 0.9800 . . no C7D H7L 0.9800 . . no C408 H40F 0.9800 . . no C408 H40E 0.9800 . . no C408 H40D 0.9800 . . no C601 C606 1.390(4) . . no C601 C602 1.389(4) . . no C1A C6A 1.375(4) . . no C1A C2A 1.384(4) . . no C502 H502 0.9500 . . no C602 C603 1.390(4) . . no C2A C3A 1.379(4) . . no C603 C608 1.504(4) . . no C603 C604 1.380(5) . . no C3A C4A 1.385(5) . . no C604 C605 1.388(4) . . no C504 H504 0.9500 . . no C4A C7A 1.519(5) . . no C4A C5A 1.384(4) . . no C505 H505 0.9500 . . no C605 C606 1.387(4) . . no C5A C6A 1.386(4) . . no C507 H50C 0.9800 . . no C507 H50A 0.9800 . . no C507 H50B 0.9800 . . no C508 H50E 0.9800 . . no C508 H50D 0.9800 . . no C508 H50F 0.9800 . . no C701 C702 1.393(4) . . no C701 C706 1.400(4) . . no C702 C703 1.385(4) . . no C602 H602 0.9500 . . no C2A H2C 0.9500 . . no C703 C704 1.379(4) . . no C703 C708 1.511(6) . . no C3A H3C 0.9500 . . no C604 H604 0.9500 . . no C704 C705 1.372(5) . . no C605 H605 0.9500 . . no C705 C706 1.393(4) . . no C5A H5C 0.9500 . . no C6A H6C 0.9500 . . no C607 H60B 0.9800 . . no C607 H60C 0.9800 . . no C607 H60A 0.9800 . . no C7A H7B 0.9800 . . no C7A H7A 0.9800 . . no C7A H7C 0.9800 . . no C608 H60D 0.9800 . . no C608 H60E 0.9800 . . no C608 H60F 0.9800 . . no C801 C806 1.398(3) . . no C801 C802 1.394(4) . . no C702 H702 0.9500 . . no C802 C803 1.391(4) . . no C803 C804 1.385(4) . . no C803 C808 1.502(5) . . no C704 H704 0.9500 . . no C804 C805 1.379(5) . . no C805 C806 1.387(4) . . no C705 H705 0.9500 . . no C707 H70C 0.9800 . . no C707 H70B 0.9800 . . no C707 H70A 0.9800 . . no C708 H70E 0.9800 . . no C708 H70F 0.9800 . . no C708 H70D 0.9800 . . no C802 H802 0.9500 . . no C804 H804 0.9500 . . no C805 H805 0.9500 . . no C807 H80A 0.9800 . . no C807 H80B 0.9800 . . no C807 H80C 0.9800 . . no C808 H80E 0.9800 . . no C808 H80F 0.9800 . . no C808 H80D 0.9800 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Pd1 P2 86.10(2) . . . yes P1 Pd1 P3 96.24(2) . . . yes P1 Pd1 P4 165.86(2) . . . yes P2 Pd1 P3 165.08(2) . . . yes P2 Pd1 P4 96.20(2) . . . yes P3 Pd1 P4 85.14(2) . . . yes O1B S1B O2B 111.7(2) . . . yes O1B S1B O3B 113.0(3) . . . yes O1B S1B C1B 105.1(2) . . . yes O2B S1B O3B 114.5(4) . . . yes O2B S1B C1B 104.1(2) . . . yes O3B S1B C1B 107.5(3) . . . yes O1C S1C O2C 114.3(6) . . . yes O2C S1C O3C 115.8(7) . . . yes O1C S1C O3C 109.3(8) . . . yes O1C S1C C1C 105.9(5) . . . yes O2C S1C C1C 106.7(5) . . . yes O3C S1C C1C 103.7(6) . . . yes O3A S1A C1A 105.64(14) . . . yes O1A S1A C1A 105.09(12) . . . yes O2A S1A O3A 113.27(15) . . . yes O2A S1A C1A 105.40(12) . . . yes O1A S1A O2A 113.33(16) . . . yes O1A S1A O3A 113.12(14) . . . yes Pd1 P1 C501 117.62(9) . . . yes C101 P1 C501 105.15(12) . . . yes C1 P1 C101 107.95(12) . . . yes C1 P1 C501 99.54(12) . . . yes Pd1 P1 C101 114.84(8) . . . yes Pd1 P1 C1 110.34(9) . . . yes Pd1 P2 C3 109.60(8) . . . yes Pd1 P2 C201 115.12(8) . . . yes Pd1 P2 C601 118.55(9) . . . yes C3 P2 C201 107.26(12) . . . yes C201 P2 C601 105.19(12) . . . yes C3 P2 C601 99.57(12) . . . yes C4 P3 C301 103.25(12) . . . yes C301 P3 C701 104.74(12) . . . yes C4 P3 C701 104.69(12) . . . yes Pd1 P3 C701 119.74(9) . . . yes Pd1 P3 C4 114.97(9) . . . yes Pd1 P3 C301 107.82(8) . . . yes Pd1 P4 C6 114.91(9) . . . yes Pd1 P4 C401 108.30(8) . . . yes C6 P4 C401 104.21(12) . . . yes C6 P4 C801 105.37(11) . . . yes Pd1 P4 C801 118.92(9) . . . yes C401 P4 C801 103.63(12) . . . yes C106 O1 C107 117.2(2) . . . yes C206 O2 C207 116.5(2) . . . yes C306 O3 C307 117.0(2) . . . yes C406 O4 C407 117.7(2) . . . yes C506 O5 C507 115.0(2) . . . yes C606 O6 C607 115.7(2) . . . yes C706 O7 C707 117.0(2) . . . yes C806 O8 C807 117.2(2) . . . yes H1G O1G H2H 108.00 . . . no H1F O1F H2G 113.00 . . . no P1 C1 C2 115.32(19) . . . yes C1 C2 C3 113.4(2) . . . no P2 C3 C2 114.92(19) . . . yes P3 C4 C5 115.08(17) . . . yes C4 C5 C6 117.8(2) . . . no P4 C6 C5 114.86(17) . . . yes C102 C101 C106 118.3(2) . . . no P1 C1 H1B 108.00 . . . no C2 C1 H1B 108.00 . . . no P1 C1 H1A 108.00 . . . no P1 C101 C102 119.0(2) . . . yes P1 C101 C106 122.5(2) . . . yes H1A C1 H1B 107.00 . . . no C2 C1 H1A 108.00 . . . no C3 C2 H2A 109.00 . . . no H2A C2 H2B 108.00 . . . no C101 C102 C103 122.6(3) . . . no C1 C2 H2B 109.00 . . . no C3 C2 H2B 109.00 . . . no C1 C2 H2A 109.00 . . . no P2 C3 H3B 109.00 . . . no C2 C3 H3A 109.00 . . . no P2 C3 H3A 109.00 . . . no H3A C3 H3B 108.00 . . . no C104 C103 C108 120.7(3) . . . no C2 C3 H3B 109.00 . . . no C102 C103 C104 117.6(3) . . . no C102 C103 C108 121.8(3) . . . no P3 C4 H4B 108.00 . . . no P3 C4 H4A 108.00 . . . no H4A C4 H4B 108.00 . . . no C5 C4 H4A 108.00 . . . no C103 C104 C105 121.5(3) . . . no C5 C4 H4B 108.00 . . . no C6 C5 H5B 108.00 . . . no C6 C5 H5A 108.00 . . . no H5A C5 H5B 107.00 . . . no C4 C5 H5A 108.00 . . . no C4 C5 H5B 108.00 . . . no C104 C105 C106 120.1(3) . . . no C5 C6 H6A 109.00 . . . no O1 C106 C101 116.3(2) . . . yes O1 C106 C105 123.9(3) . . . yes C101 C106 C105 119.8(3) . . . no P4 C6 H6B 109.00 . . . no P4 C6 H6A 109.00 . . . no C5 C6 H6B 109.00 . . . no H6A C6 H6B 108.00 . . . no C202 C201 C206 118.3(3) . . . no P2 C201 C206 123.6(2) . . . yes P2 C201 C202 118.1(2) . . . yes S1B C1B C6B 121.4(4) . . . yes C2B C1B C6B 118.6(5) . . . no S1B C1B C2B 120.0(4) . . . yes C2C C1C C6C 118.4(7) . . . no S1C C1C C2C 119.9(5) . . . yes S1C C1C C6C 121.7(6) . . . yes C103 C102 H102 119.00 . . . no C101 C102 H102 119.00 . . . no C201 C202 C203 122.7(3) . . . no C1B C2B C3B 120.4(5) . . . no C1C C2C C3C 120.0(9) . . . no C202 C203 C204 117.6(3) . . . no C202 C203 C208 121.9(3) . . . no C204 C203 C208 120.6(3) . . . no C2B C3B C4B 121.1(5) . . . no C2C C3C C4C 122.1(11) . . . no C103 C104 H104 119.00 . . . no C203 C204 C205 121.1(3) . . . no C105 C104 H104 119.00 . . . no C3B C4B C7B 120.6(6) . . . no C5B C4B C7B 121.3(7) . . . no C3B C4B C5B 118.1(6) . . . no C5C C4C C7C 121.5(11) . . . no C3C C4C C7C 121.1(12) . . . no C3C C4C C5C 117.4(10) . . . no C204 C205 C206 120.9(3) . . . no C106 C105 H105 120.00 . . . no C104 C105 H105 120.00 . . . no C4B C5B C6B 121.6(6) . . . no C4C C5C C6C 120.6(10) . . . no O2 C206 C201 117.4(3) . . . yes O2 C206 C205 123.1(3) . . . yes C201 C206 C205 119.5(3) . . . no C1B C6B C5B 120.2(5) . . . no C1C C6C C5C 121.5(9) . . . no H10B C107 H10C 109.00 . . . no O1 C107 H10B 109.00 . . . no H10A C107 H10B 110.00 . . . no H10A C107 H10C 109.00 . . . no O1 C107 H10A 109.00 . . . no O1 C107 H10C 109.00 . . . no C103 C108 H10E 109.00 . . . no H10D C108 H10F 109.00 . . . no H10D C108 H10E 109.00 . . . no C103 C108 H10D 109.00 . . . no H10E C108 H10F 110.00 . . . no C103 C108 H10F 109.00 . . . no P3 C301 C306 121.11(19) . . . yes C302 C301 C306 117.8(2) . . . no P3 C301 C302 121.03(19) . . . yes C201 C202 H202 119.00 . . . no C301 C302 C303 122.0(2) . . . no C203 C202 H202 119.00 . . . no C1B C2B H2D 120.00 . . . no C3B C2B H2D 120.00 . . . no C1C C2C H2E 120.00 . . . no C3C C2C H2E 120.00 . . . no C304 C303 C308 119.9(3) . . . no C302 C303 C304 118.3(2) . . . no C302 C303 C308 121.8(2) . . . no C2B C3B H3D 119.00 . . . no C4B C3B H3D 120.00 . . . no C2C C3C H3E 119.00 . . . no C4C C3C H3E 119.00 . . . no C303 C304 C305 121.4(3) . . . no C205 C204 H204 119.00 . . . no C203 C204 H204 119.00 . . . no C206 C205 H205 120.00 . . . no C204 C205 H205 120.00 . . . no C304 C305 C306 120.0(3) . . . no C6B C5B H5D 119.00 . . . no C4B C5B H5D 119.00 . . . no C4C C5C H5E 120.00 . . . no C6C C5C H5E 120.00 . . . no O3 C306 C301 116.4(2) . . . yes O3 C306 C305 123.2(2) . . . yes C301 C306 C305 120.4(2) . . . no C1B C6B H6D 120.00 . . . no C5B C6B H6D 120.00 . . . no C5C C6C H6E 119.00 . . . no C1C C6C H6E 119.00 . . . no H20A C207 H20B 110.00 . . . no O2 C207 H20B 109.00 . . . no O2 C207 H20A 109.00 . . . no O2 C207 H20C 109.00 . . . no H20A C207 H20C 109.00 . . . no H20B C207 H20C 109.00 . . . no H7E C7B H7F 109.00 . . . no C4B C7B H7E 109.00 . . . no C4B C7B H7F 109.00 . . . no H7D C7B H7E 109.00 . . . no H7D C7B H7F 109.00 . . . no C4B C7B H7D 110.00 . . . no C4C C7C H7G 110.00 . . . no H7H C7C H7I 109.00 . . . no C4C C7C H7H 110.00 . . . no C4C C7C H7I 109.00 . . . no H7G C7C H7H 109.00 . . . no H7G C7C H7I 109.00 . . . no H20E C208 H20F 110.00 . . . no C203 C208 H20E 109.00 . . . no H20D C208 H20E 110.00 . . . no H20D C208 H20F 109.00 . . . no C203 C208 H20D 109.00 . . . no C203 C208 H20F 109.00 . . . no P4 C401 C406 119.73(18) . . . yes P4 C401 C402 122.0(2) . . . yes C402 C401 C406 118.3(2) . . . no C6D C1D C7D 119.5(6) . . . no C2D C1D C7D 121.0(5) . . . no C2D C1D C6D 119.5(4) . . . no C301 C302 H302 119.00 . . . no C303 C302 H302 119.00 . . . no C401 C402 C403 121.9(2) . . . no C1D C2D C3D 114.9(5) . . . no O1E C2E C3E 120.3(11) . . . yes C1E C2E C3E 114.1(10) . . . no O1E C2E C1E 125.5(9) . . . yes C404 C403 C408 120.7(3) . . . no C402 C403 C408 121.5(3) . . . no C402 C403 C404 117.8(2) . . . no C2D C3D C4D 121.5(5) . . . no C305 C304 H304 119.00 . . . no C403 C404 C405 121.9(3) . . . no C303 C304 H304 119.00 . . . no C3D C4D C5D 120.8(5) . . . no C404 C405 C406 119.7(3) . . . no C306 C305 H305 120.00 . . . no C304 C305 H305 120.00 . . . no C4D C5D C6D 117.9(5) . . . no C401 C406 C405 120.4(2) . . . no O4 C406 C401 116.7(2) . . . yes O4 C406 C405 122.9(2) . . . yes C1D C6D C5D 125.2(5) . . . no O3 C307 H30C 109.00 . . . no O3 C307 H30B 109.00 . . . no H30A C307 H30C 110.00 . . . no H30A C307 H30B 109.00 . . . no O3 C307 H30A 110.00 . . . no H30B C307 H30C 110.00 . . . no H30D C308 H30F 109.00 . . . no H30E C308 H30F 110.00 . . . no H30D C308 H30E 109.00 . . . no C303 C308 H30D 109.00 . . . no C303 C308 H30F 110.00 . . . no C303 C308 H30E 109.00 . . . no P1 C501 C502 121.7(2) . . . yes C502 C501 C506 119.1(2) . . . no P1 C501 C506 118.6(2) . . . yes H1D C1E H1E 110.00 . . . no C2E C1E H1E 109.00 . . . no C2E C1E H1C 109.00 . . . no H1C C1E H1E 109.00 . . . no H1C C1E H1D 109.00 . . . no C2E C1E H1D 110.00 . . . no C401 C402 H402 119.00 . . . no C501 C502 C503 121.3(3) . . . no C403 C402 H402 119.00 . . . no C3D C2D H2F 123.00 . . . no C1D C2D H2F 123.00 . . . no C504 C503 C508 121.4(3) . . . no C502 C503 C504 118.3(3) . . . no C502 C503 C508 120.3(3) . . . no C2D C3D H3F 119.00 . . . no C4D C3D H3F 119.00 . . . no C2E C3E H3H 109.00 . . . no C2E C3E H3I 110.00 . . . no H3H C3E H3I 109.00 . . . no H3G C3E H3I 109.00 . . . no C2E C3E H3G 110.00 . . . no H3G C3E H3H 110.00 . . . no C403 C404 H404 119.00 . . . no C405 C404 H404 119.00 . . . no C503 C504 C505 121.2(3) . . . no C5D C4D H4D 120.00 . . . no C3D C4D H4D 120.00 . . . no C404 C405 H405 120.00 . . . no C504 C505 C506 120.5(3) . . . no C406 C405 H405 120.00 . . . no C4D C5D H5F 121.00 . . . no C6D C5D H5F 121.00 . . . no O5 C506 C501 117.6(2) . . . yes O5 C506 C505 122.7(3) . . . yes C501 C506 C505 119.7(3) . . . no C1D C6D H6F 117.00 . . . no C5D C6D H6F 117.00 . . . no O4 C407 H40B 109.00 . . . no O4 C407 H40C 109.00 . . . no H40A C407 H40C 109.00 . . . no O4 C407 H40A 109.00 . . . no H40B C407 H40C 110.00 . . . no H40A C407 H40B 109.00 . . . no H7J C7D H7K 109.00 . . . no H7K C7D H7L 110.00 . . . no H7J C7D H7L 109.00 . . . no C1D C7D H7J 109.00 . . . no C1D C7D H7K 109.00 . . . no C1D C7D H7L 109.00 . . . no H40E C408 H40F 109.00 . . . no C403 C408 H40D 110.00 . . . no H40D C408 H40F 110.00 . . . no H40D C408 H40E 110.00 . . . no C403 C408 H40E 109.00 . . . no C403 C408 H40F 109.00 . . . no P2 C601 C606 118.44(19) . . . yes P2 C601 C602 122.4(2) . . . yes C602 C601 C606 118.7(2) . . . no S1A C1A C2A 119.0(2) . . . yes S1A C1A C6A 120.7(2) . . . yes C2A C1A C6A 120.3(2) . . . no C601 C602 C603 121.9(3) . . . no C503 C502 H502 119.00 . . . no C501 C502 H502 119.00 . . . no C1A C2A C3A 119.6(3) . . . no C602 C603 C608 120.5(3) . . . no C604 C603 C608 121.6(2) . . . no C602 C603 C604 117.9(3) . . . no C2A C3A C4A 121.0(3) . . . no C505 C504 H504 119.00 . . . no C503 C504 H504 119.00 . . . no C603 C604 C605 121.7(2) . . . no C3A C4A C7A 120.7(3) . . . no C5A C4A C7A 120.6(3) . . . no C3A C4A C5A 118.7(3) . . . no C504 C505 H505 120.00 . . . no C506 C505 H505 120.00 . . . no C604 C605 C606 119.4(3) . . . no C4A C5A C6A 120.8(3) . . . no C601 C606 C605 120.5(3) . . . no O6 C606 C605 122.9(3) . . . yes O6 C606 C601 116.7(2) . . . yes C1A C6A C5A 119.6(3) . . . no O5 C507 H50A 109.00 . . . no H50A C507 H50C 109.00 . . . no O5 C507 H50B 109.00 . . . no O5 C507 H50C 109.00 . . . no H50A C507 H50B 110.00 . . . no H50B C507 H50C 109.00 . . . no H50E C508 H50F 109.00 . . . no H50D C508 H50E 109.00 . . . no C503 C508 H50D 110.00 . . . no C503 C508 H50E 110.00 . . . no C503 C508 H50F 110.00 . . . no H50D C508 H50F 109.00 . . . no P3 C701 C706 121.2(2) . . . yes C702 C701 C706 118.7(2) . . . no P3 C701 C702 120.02(19) . . . yes C601 C602 H602 119.00 . . . no C701 C702 C703 121.7(3) . . . no C603 C602 H602 119.00 . . . no C3A C2A H2C 120.00 . . . no C1A C2A H2C 120.00 . . . no C702 C703 C704 118.0(3) . . . no C702 C703 C708 120.1(3) . . . no C704 C703 C708 121.9(3) . . . no C2A C3A H3C 120.00 . . . no C4A C3A H3C 119.00 . . . no C703 C704 C705 122.2(3) . . . no C605 C604 H604 119.00 . . . no C603 C604 H604 119.00 . . . no C604 C605 H605 120.00 . . . no C606 C605 H605 120.00 . . . no C704 C705 C706 119.6(3) . . . no C4A C5A H5C 120.00 . . . no C6A C5A H5C 120.00 . . . no O7 C706 C701 116.3(2) . . . yes C701 C706 C705 119.7(3) . . . no O7 C706 C705 124.1(2) . . . yes C5A C6A H6C 120.00 . . . no C1A C6A H6C 120.00 . . . no O6 C607 H60B 110.00 . . . no O6 C607 H60A 109.00 . . . no O6 C607 H60C 109.00 . . . no H60A C607 H60B 109.00 . . . no H60A C607 H60C 109.00 . . . no H60B C607 H60C 109.00 . . . no C4A C7A H7A 109.00 . . . no C4A C7A H7B 109.00 . . . no C4A C7A H7C 109.00 . . . no H7B C7A H7C 109.00 . . . no H7A C7A H7B 109.00 . . . no H7A C7A H7C 109.00 . . . no C603 C608 H60F 109.00 . . . no H60D C608 H60F 109.00 . . . no H60D C608 H60E 109.00 . . . no C603 C608 H60E 110.00 . . . no C603 C608 H60D 109.00 . . . no H60E C608 H60F 109.00 . . . no C802 C801 C806 118.6(2) . . . no P4 C801 C806 121.9(2) . . . yes P4 C801 C802 119.39(18) . . . yes C801 C802 C803 122.0(2) . . . no C701 C702 H702 119.00 . . . no C703 C702 H702 119.00 . . . no C802 C803 C808 119.8(3) . . . no C802 C803 C804 117.5(3) . . . no C804 C803 C808 122.7(3) . . . no C705 C704 H704 119.00 . . . no C703 C704 H704 119.00 . . . no C803 C804 C805 122.1(3) . . . no C704 C705 H705 120.00 . . . no C804 C805 C806 119.6(3) . . . no C706 C705 H705 120.00 . . . no O8 C806 C805 124.3(2) . . . yes C801 C806 C805 120.1(3) . . . no O8 C806 C801 115.7(2) . . . yes H70A C707 H70B 109.00 . . . no H70A C707 H70C 110.00 . . . no O7 C707 H70A 109.00 . . . no O7 C707 H70B 110.00 . . . no H70B C707 H70C 109.00 . . . no O7 C707 H70C 109.00 . . . no C703 C708 H70D 109.00 . . . no C703 C708 H70E 110.00 . . . no C703 C708 H70F 109.00 . . . no H70D C708 H70E 110.00 . . . no H70D C708 H70F 109.00 . . . no H70E C708 H70F 109.00 . . . no C803 C802 H802 119.00 . . . no C801 C802 H802 119.00 . . . no C803 C804 H804 119.00 . . . no C805 C804 H804 119.00 . . . no C806 C805 H805 120.00 . . . no C804 C805 H805 120.00 . . . no O8 C807 H80B 109.00 . . . no O8 C807 H80C 110.00 . . . no H80A C807 H80B 109.00 . . . no H80A C807 H80C 109.00 . . . no O8 C807 H80A 109.00 . . . no H80B C807 H80C 109.00 . . . no H80D C808 H80F 109.00 . . . no H80E C808 H80F 109.00 . . . no H80D C808 H80E 109.00 . . . no C803 C808 H80D 110.00 . . . no C803 C808 H80E 110.00 . . . no C803 C808 H80F 109.00 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P2 Pd1 P1 C1 28.60(9) . . . . no P2 Pd1 P1 C101 -93.66(9) . . . . no P2 Pd1 P1 C501 141.77(11) . . . . no P3 Pd1 P1 C1 -166.20(9) . . . . no P3 Pd1 P1 C101 71.54(9) . . . . no P3 Pd1 P1 C501 -53.03(11) . . . . no P1 Pd1 P2 C3 29.53(9) . . . . no P1 Pd1 P2 C201 -91.45(10) . . . . no P1 Pd1 P2 C601 142.77(10) . . . . no P4 Pd1 P2 C3 -164.47(9) . . . . no P4 Pd1 P2 C201 74.54(10) . . . . no P4 Pd1 P2 C601 -51.23(10) . . . . no P1 Pd1 P3 C4 138.52(9) . . . . no P1 Pd1 P3 C301 -106.95(9) . . . . no P1 Pd1 P3 C701 12.48(11) . . . . no P4 Pd1 P3 C4 -27.35(9) . . . . no P4 Pd1 P3 C301 87.19(9) . . . . no P4 Pd1 P3 C701 -153.38(11) . . . . no P2 Pd1 P4 C6 135.63(9) . . . . no P2 Pd1 P4 C401 -108.35(9) . . . . no P2 Pd1 P4 C801 9.44(10) . . . . no P3 Pd1 P4 C6 -29.44(9) . . . . no P3 Pd1 P4 C401 86.58(9) . . . . no P3 Pd1 P4 C801 -155.63(10) . . . . no O3B S1B C1B C6B -102.4(5) . . . . no O2B S1B C1B C6B 135.8(4) . . . . no O2B S1B C1B C2B -45.4(5) . . . . no O3B S1B C1B C2B 76.4(5) . . . . no O1B S1B C1B C2B -162.9(4) . . . . no O1B S1B C1B C6B 18.3(5) . . . . no O3A S1A C1A C6A 2.9(2) . . . . no O1A S1A C1A C2A -58.3(2) . . . . no O2A S1A C1A C2A 61.6(2) . . . . no O3A S1A C1A C2A -178.2(2) . . . . no O1A S1A C1A C6A 122.7(2) . . . . no O2A S1A C1A C6A -117.3(2) . . . . no Pd1 P1 C501 C502 125.9(2) . . . . no Pd1 P1 C501 C506 -62.8(2) . . . . no C501 P1 C1 C2 158.3(2) . . . . no C101 P1 C1 C2 48.8(2) . . . . no Pd1 P1 C1 C2 -77.4(2) . . . . no C1 P1 C101 C102 -139.43(19) . . . . no Pd1 P1 C101 C102 -15.9(2) . . . . no Pd1 P1 C101 C106 168.85(17) . . . . no C501 P1 C101 C106 -60.3(2) . . . . no C1 P1 C101 C106 45.3(2) . . . . no C501 P1 C101 C102 115.0(2) . . . . no C1 P1 C501 C502 -115.0(2) . . . . no C1 P1 C501 C506 56.3(2) . . . . no C101 P1 C501 C502 -3.3(3) . . . . no C101 P1 C501 C506 168.0(2) . . . . no Pd1 P2 C601 C602 126.2(2) . . . . no Pd1 P2 C601 C606 -62.2(2) . . . . no C601 P2 C3 C2 155.82(19) . . . . no Pd1 P2 C3 C2 -79.12(19) . . . . no C201 P2 C3 C2 46.5(2) . . . . no C601 P2 C201 C202 118.9(2) . . . . no C601 P2 C201 C206 -58.1(3) . . . . no C3 P2 C201 C202 -135.7(2) . . . . no Pd1 P2 C201 C202 -13.5(2) . . . . no Pd1 P2 C201 C206 169.5(2) . . . . no C3 P2 C601 C606 56.4(2) . . . . no C3 P2 C201 C206 47.3(3) . . . . no C3 P2 C601 C602 -115.2(2) . . . . no C201 P2 C601 C602 -4.2(3) . . . . no C201 P2 C601 C606 167.3(2) . . . . no Pd1 P3 C301 C306 178.2(2) . . . . no Pd1 P3 C301 C302 -4.6(2) . . . . no C4 P3 C701 C702 133.6(2) . . . . no C701 P3 C4 C5 -155.0(2) . . . . no Pd1 P3 C4 C5 71.6(2) . . . . no C301 P3 C4 C5 -45.6(2) . . . . no Pd1 P3 C701 C706 88.3(2) . . . . no C701 P3 C301 C302 -133.1(2) . . . . no C4 P3 C301 C302 117.5(2) . . . . no C4 P3 C301 C306 -59.7(2) . . . . no C301 P3 C701 C702 25.3(3) . . . . no C701 P3 C301 C306 49.6(2) . . . . no Pd1 P3 C701 C702 -95.7(2) . . . . no C301 P3 C701 C706 -150.7(2) . . . . no C4 P3 C701 C706 -42.4(3) . . . . no Pd1 P4 C401 C406 176.49(18) . . . . no Pd1 P4 C401 C402 -3.9(2) . . . . no C6 P4 C801 C802 136.5(2) . . . . no Pd1 P4 C6 C5 71.7(2) . . . . no C401 P4 C6 C5 -46.6(2) . . . . no C801 P4 C6 C5 -155.4(2) . . . . no Pd1 P4 C801 C802 -92.9(2) . . . . no Pd1 P4 C801 C806 92.0(2) . . . . no C801 P4 C401 C402 -131.1(2) . . . . no C6 P4 C401 C402 118.9(2) . . . . no C6 P4 C401 C406 -60.7(2) . . . . no C801 P4 C401 C406 49.3(2) . . . . no C401 P4 C801 C806 -147.8(2) . . . . no C6 P4 C801 C806 -38.6(3) . . . . no C401 P4 C801 C802 27.3(2) . . . . no C107 O1 C106 C101 178.5(2) . . . . no C107 O1 C106 C105 -0.4(4) . . . . no C207 O2 C206 C205 -18.7(4) . . . . no C207 O2 C206 C201 160.5(3) . . . . no C307 O3 C306 C301 -161.0(2) . . . . no C307 O3 C306 C305 20.1(4) . . . . no C407 O4 C406 C401 -149.1(2) . . . . no C407 O4 C406 C405 32.2(4) . . . . no C507 O5 C506 C501 -137.9(3) . . . . no C507 O5 C506 C505 42.5(4) . . . . no C607 O6 C606 C605 46.1(4) . . . . no C607 O6 C606 C601 -135.2(3) . . . . no C707 O7 C706 C705 -13.0(4) . . . . no C707 O7 C706 C701 166.9(3) . . . . no C807 O8 C806 C801 170.8(2) . . . . no C807 O8 C806 C805 -9.4(4) . . . . no P1 C1 C2 C3 39.2(3) . . . . no C1 C2 C3 P2 41.3(3) . . . . no P3 C4 C5 C6 -36.7(3) . . . . no C4 C5 C6 P4 -34.3(3) . . . . no P1 C101 C102 C103 -173.0(2) . . . . no C102 C101 C106 O1 179.5(2) . . . . no C102 C101 C106 C105 -1.7(4) . . . . no P1 C101 C106 C105 173.61(19) . . . . no C106 C101 C102 C103 2.5(4) . . . . no P1 C101 C106 O1 -5.3(3) . . . . no C101 C102 C103 C108 177.4(2) . . . . no C101 C102 C103 C104 -1.5(4) . . . . no C102 C103 C104 C105 -0.3(4) . . . . no C108 C103 C104 C105 -179.3(3) . . . . no C103 C104 C105 C106 1.0(4) . . . . no C104 C105 C106 O1 178.8(2) . . . . no C104 C105 C106 C101 0.0(4) . . . . no C202 C201 C206 C205 0.0(4) . . . . no P2 C201 C206 C205 177.0(2) . . . . no C202 C201 C206 O2 -179.3(2) . . . . no P2 C201 C206 O2 -2.3(4) . . . . no P2 C201 C202 C203 -175.5(2) . . . . no C206 C201 C202 C203 1.7(4) . . . . no S1B C1B C2B C3B 180.0(4) . . . . no S1B C1B C6B C5B -179.2(4) . . . . no C6B C1B C2B C3B -1.2(7) . . . . no C2B C1B C6B C5B 2.0(7) . . . . no C201 C202 C203 C204 -2.2(4) . . . . no C201 C202 C203 C208 176.6(3) . . . . no C1B C2B C3B C4B -0.5(9) . . . . no C202 C203 C204 C205 1.0(5) . . . . no C208 C203 C204 C205 -177.8(3) . . . . no C2B C3B C4B C7B -179.0(6) . . . . no C2B C3B C4B C5B 1.3(9) . . . . no C203 C204 C205 C206 0.6(5) . . . . no C3B C4B C5B C6B -0.6(10) . . . . no C7B C4B C5B C6B 179.7(6) . . . . no C204 C205 C206 O2 178.1(3) . . . . no C204 C205 C206 C201 -1.1(5) . . . . no C4B C5B C6B C1B -1.1(9) . . . . no P3 C301 C306 C305 -179.2(2) . . . . no C306 C301 C302 C303 -1.3(4) . . . . no P3 C301 C306 O3 1.9(3) . . . . no C302 C301 C306 O3 -175.5(2) . . . . no C302 C301 C306 C305 3.5(4) . . . . no P3 C301 C302 C303 -178.7(2) . . . . no C301 C302 C303 C308 179.7(3) . . . . no C301 C302 C303 C304 -1.3(4) . . . . no C302 C303 C304 C305 2.0(4) . . . . no C308 C303 C304 C305 -179.1(3) . . . . no C303 C304 C305 C306 0.2(5) . . . . no C304 C305 C306 C301 -2.9(4) . . . . no C304 C305 C306 O3 175.9(3) . . . . no P4 C401 C402 C403 179.4(2) . . . . no C406 C401 C402 C403 -1.0(4) . . . . no P4 C401 C406 C405 -177.9(2) . . . . no C402 C401 C406 O4 -176.2(2) . . . . no P4 C401 C406 O4 3.4(3) . . . . no C402 C401 C406 C405 2.5(4) . . . . no C6D C1D C2D C3D -0.6(7) . . . . no C7D C1D C2D C3D -179.7(4) . . . . no C7D C1D C6D C5D -177.0(5) . . . . no C2D C1D C6D C5D 4.0(8) . . . . no C401 C402 C403 C408 -179.4(3) . . . . no C401 C402 C403 C404 -0.6(4) . . . . no C1D C2D C3D C4D -3.2(7) . . . . no C408 C403 C404 C405 179.5(3) . . . . no C402 C403 C404 C405 0.7(4) . . . . no C2D C3D C4D C5D 3.9(8) . . . . no C403 C404 C405 C406 0.8(4) . . . . no C3D C4D C5D C6D -0.8(7) . . . . no C404 C405 C406 O4 176.2(3) . . . . no C404 C405 C406 C401 -2.4(4) . . . . no C4D C5D C6D C1D -3.4(8) . . . . no P1 C501 C506 O5 9.7(3) . . . . no P1 C501 C506 C505 -170.7(2) . . . . no P1 C501 C502 C503 169.8(2) . . . . no C506 C501 C502 C503 -1.5(4) . . . . no C502 C501 C506 C505 0.9(4) . . . . no C502 C501 C506 O5 -178.8(2) . . . . no C501 C502 C503 C504 1.0(5) . . . . no C501 C502 C503 C508 -179.3(3) . . . . no C508 C503 C504 C505 -179.6(3) . . . . no C502 C503 C504 C505 0.1(5) . . . . no C503 C504 C505 C506 -0.7(5) . . . . no C504 C505 C506 C501 0.2(5) . . . . no C504 C505 C506 O5 179.8(3) . . . . no C602 C601 C606 O6 -178.0(2) . . . . no C602 C601 C606 C605 0.8(4) . . . . no P2 C601 C602 C603 169.8(2) . . . . no C606 C601 C602 C603 -1.8(4) . . . . no P2 C601 C606 O6 10.1(3) . . . . no P2 C601 C606 C605 -171.2(2) . . . . no C6A C1A C2A C3A -0.8(4) . . . . no S1A C1A C2A C3A -179.7(2) . . . . no S1A C1A C6A C5A -179.5(2) . . . . no C2A C1A C6A C5A 1.6(4) . . . . no C601 C602 C603 C604 2.0(4) . . . . no C601 C602 C603 C608 -179.0(3) . . . . no C1A C2A C3A C4A -0.7(5) . . . . no C602 C603 C604 C605 -1.2(5) . . . . no C608 C603 C604 C605 179.8(3) . . . . no C2A C3A C4A C5A 1.3(5) . . . . no C2A C3A C4A C7A -178.1(3) . . . . no C603 C604 C605 C606 0.3(5) . . . . no C7A C4A C5A C6A 179.0(3) . . . . no C3A C4A C5A C6A -0.4(5) . . . . no C604 C605 C606 C601 0.0(4) . . . . no C604 C605 C606 O6 178.6(3) . . . . no C4A C5A C6A C1A -1.0(5) . . . . no P3 C701 C706 C705 171.2(2) . . . . no P3 C701 C702 C703 -173.0(2) . . . . no C702 C701 C706 O7 175.3(3) . . . . no C702 C701 C706 C705 -4.8(4) . . . . no P3 C701 C706 O7 -8.7(4) . . . . no C706 C701 C702 C703 3.1(4) . . . . no C701 C702 C703 C708 -178.6(3) . . . . no C701 C702 C703 C704 0.9(5) . . . . no C702 C703 C704 C705 -3.2(5) . . . . no C708 C703 C704 C705 176.3(3) . . . . no C703 C704 C705 C706 1.4(5) . . . . no C704 C705 C706 C701 2.7(5) . . . . no C704 C705 C706 O7 -177.4(3) . . . . no P4 C801 C802 C803 -172.7(2) . . . . no C806 C801 C802 C803 2.6(4) . . . . no P4 C801 C806 C805 170.1(2) . . . . no C802 C801 C806 O8 174.9(2) . . . . no P4 C801 C806 O8 -10.1(3) . . . . no C802 C801 C806 C805 -5.0(4) . . . . no C801 C802 C803 C804 1.3(4) . . . . no C801 C802 C803 C808 -179.9(3) . . . . no C808 C803 C804 C805 178.3(3) . . . . no C802 C803 C804 C805 -3.0(4) . . . . no C803 C804 C805 C806 0.6(5) . . . . no C804 C805 C806 C801 3.4(4) . . . . no C804 C805 C806 O8 -176.4(3) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Pd1 O5 3.5880(19) . . no Pd1 O6 3.5623(17) . . no Pd1 H102 3.0300 . . no Pd1 H202 3.0000 . . no Pd1 H302 2.8000 . . no Pd1 H402 2.8500 . . no S1A H305 3.0500 . 1_545 no S1A H805 3.1100 . 2_665 no S1A H1F 3.0000 . . no S1B H204 2.9900 . 1_655 no S1B H104 3.1700 . 1_645 no S1C H50F 3.0100 . 2_666 no S1C H2G 2.9900 . . no S1C H40A 3.0200 . . no P1 P2 3.2640(8) . . no P1 P3 3.5377(9) . . no P1 C701 3.635(3) . . no P1 C3 3.098(2) . . no P2 P1 3.2640(8) . . no P2 P4 3.5375(9) . . no P2 C801 3.598(3) . . no P2 C1 3.107(3) . . no P3 P4 3.1950(9) . . no P3 P1 3.5377(9) . . no P3 C6 3.178(3) . . no P4 P2 3.5375(9) . . no P4 P3 3.1950(9) . . no P4 C4 3.157(3) . . no P1 H3A 2.9300 . . no P2 H1A 2.9600 . . no P3 H102 3.0900 . . no P3 H6B 3.1500 . . no P4 H202 3.1900 . . no P4 H4B 3.1000 . . no O1 C2 3.295(3) . . no O1 C1 2.902(4) . . no O1 C502 3.086(3) . . no O1 C501 3.215(3) . . no O1A C407 3.368(4) . . no O1A O1F 2.809(3) . . no O1B C204 3.414(5) . 1_655 no O1C C204 3.188(10) . 1_655 no O1C C508 3.347(10) . 2_666 no O1F O1A 2.809(3) . . no O1F O3B 2.856(8) . . no O1F C704 3.327(4) . 2_666 no O1F O3C 2.683(15) . . no O1F C105 3.281(4) . 1_645 no O1G C406 3.369(7) . . no O1G C5 3.415(8) . . no O1G C707 3.065(7) . 2_666 no O1G O4 3.077(7) . . no O2 C601 3.192(3) . . no O2 C3 3.002(3) . . no O2 C2 3.377(3) . . no O2 C602 3.017(3) . . no O2A C305 3.316(4) . 1_545 no O2A C1E 3.181(15) . 2_656 no O2A C107 3.334(4) . 1_645 no O2B C204 3.300(5) . 1_655 no O2B C504 3.289(4) . 2_666 no O2C C504 3.264(9) . 2_666 no O3 C701 2.927(3) . . no O3 C702 2.979(4) . . no O3 C4 3.062(3) . . no O3A C805 3.382(3) . 2_665 no O3A C304 3.332(4) . 1_545 no O3A C807 3.202(4) . 2_665 no O3B C608 3.387(8) . 2_665 no O3B C407 3.372(8) . . no O3B O1F 2.856(8) . . no O3C C104 3.324(13) . 1_645 no O3C C608 3.334(13) . 2_665 no O3C O1F 2.683(15) . . no O4 O1G 3.077(7) . . no O4 C802 2.974(3) . . no O4 C6 3.051(3) . . no O4 C2C 3.409(11) . . no O4 C801 2.870(3) . . no O5 C1 2.991(3) . . no O5 Pd1 3.5880(19) . . no O6 Pd1 3.5623(17) . . no O6 C302 3.359(3) . . no O6 C3 2.972(3) . . no O6 C308 3.393(4) . . no O7 C506 3.376(4) . . no O7 C4 2.857(3) . . no O8 C606 3.349(3) . . no O8 C6 2.831(3) . . no O1 H1B 2.4000 . . no O1 H502 2.8300 . . no O1 H2B 2.7300 . . no O1A H60E 2.5200 . 2_665 no O1A H1F 1.8800 . . no O1A H40C 2.6200 . . no O1B H204 2.4900 . 1_655 no O1B H104 2.6800 . 1_645 no O1B H6D 2.5600 . . no O1B H10D 2.6200 . 1_645 no O1C H504 2.8100 . 2_666 no O1C H6E 2.9100 . . no O1C H204 2.3800 . 1_655 no O1C H50F 2.8600 . 2_666 no O1E H5A 2.9100 . 2_666 no O1F H40A 2.8400 . . no O1F H2C 2.7000 . . no O1F H105 2.3700 . 1_645 no O1F H405 2.5200 . . no O1F H704 2.4500 . 2_666 no O1G H5B 2.4600 . . no O1G H705 2.5200 . 2_666 no O1G H70C 2.3400 . 2_666 no O2 H602 2.7500 . . no O2 H3B 2.5100 . . no O2 H2A 2.7900 . . no O2A H305 2.5100 . 1_545 no O2A H10C 2.4600 . 1_645 no O2B H2D 2.7500 . . no O2B H204 2.7600 . 1_655 no O2B H504 2.4400 . 2_666 no O2C H705 2.8600 . 2_666 no O2C H2E 2.5000 . . no O2C H504 2.7000 . 2_666 no O3 H4A 2.5300 . . no O3A H80A 2.7200 . 2_665 no O3A H805 2.4400 . 2_665 no O3A H7F 2.6300 . 2_665 no O3A H6C 2.4900 . . no O3A H7I 2.7300 . 2_665 no O3A H80C 2.7900 . 2_665 no O3A H304 2.5600 . 1_545 no O3B H40A 2.4300 . . no O3B H104 2.6600 . 1_645 no O3B H2G 1.9400 . . no O3C H104 2.4800 . 1_645 no O3C H2G 1.7500 . . no O3C H40A 2.5000 . . no O3C H60F 2.8500 . 2_665 no O4 H6A 2.5200 . . no O4 H2H 2.1300 . . no O5 H40E 2.7400 . . no O5 H1A 2.4700 . . no O5 H402 2.6200 . . no O6 H3A 2.4800 . . no O6 H30D 2.6200 . . no O6 H302 2.5300 . . no O7 H4A 2.8300 . . no O7 H4B 2.4400 . . no O8 H6A 2.7700 . . no O8 H6B 2.4300 . . no C1 O5 2.991(3) . . no C1 O1 2.902(4) . . no C1 C201 3.394(4) . . no C1 C507 3.533(4) . . no C1C C407 3.588(7) . . no C1D C2 3.493(6) . 2_566 no C1E C2 3.598(14) . 2_566 no C1E C305 3.208(15) . 2_666 no C1E O2A 3.181(15) . 2_656 no C2 O1 3.295(3) . . no C2 O2 3.377(3) . . no C2 C106 3.592(4) . . no C2 C2E 3.493(6) . 2_566 no C2 C1D 3.493(6) . 2_566 no C2 C1E 3.598(14) . 2_566 no C2 C6D 3.563(5) . 2_566 no C2 C206 3.569(4) . . no C2B C407 3.494(6) . . no C2C C407 3.373(11) . . no C2C O4 3.409(11) . . no C2E C2 3.493(6) . 2_566 no C3 O2 3.002(3) . . no C3 O6 2.972(3) . . no C3 C607 3.448(4) . . no C3 C101 3.424(4) . . no C4 O3 3.062(3) . . no C4 C707 3.548(5) . 2_666 no C4 O7 2.857(3) . . no C4 C401 3.278(4) . . no C4 C402 3.432(4) . . no C4B C808 3.484(7) . 2_665 no C5 O1G 3.415(8) . . no C5A C208 3.539(5) . . no C5B C6B 3.519(8) . 2_765 no C6 C301 3.285(4) . . no C6 C302 3.403(4) . . no C6 O8 2.831(3) . . no C6 O4 3.051(3) . . no C6B C5B 3.519(8) . 2_765 no C6D C2 3.563(5) . 2_566 no C7A C107 3.575(5) . 2_566 no C7B C808 3.509(10) . 2_665 no C7C C808 3.551(18) . 2_665 no C101 C3 3.424(4) . . no C1A H305 2.9900 . 1_545 no C1B H205 2.8500 . 1_655 no C1C H40A 3.0700 . . no C1C H205 3.0900 . 1_655 no C1D H2A 2.7700 . 2_566 no C1D H5A 3.0500 . 2_666 no C1E H305 3.0300 . 2_666 no C1E H2B 3.0800 . 2_566 no C102 C302 3.561(4) . . no C102 C702 3.317(4) . . no C2B H40B 3.0700 . . no C2C H3G 3.0500 . 2_666 no C2C H40B 3.0400 . . no C2D H5A 3.0500 . 2_666 no C2D H2A 2.9300 . 2_566 no C2E H5A 3.0500 . 2_666 no C2E H2A 2.7700 . 2_566 no C3 H60C 3.0800 . . no C3B H20C 3.0200 . 1_655 no C3B H3G 3.0900 . 2_666 no C3C H3G 2.8300 . 2_666 no C3C H20C 3.0200 . 1_655 no C104 O3C 3.324(13) . 1_465 no C4 H70B 3.0100 . 2_666 no C4B H80D 3.0300 . 2_665 no C4B H20C 2.9600 . 1_655 no C4C H80D 3.0800 . 2_665 no C4C H20C 2.8900 . 1_655 no C4D H505 3.0800 . . no C105 O1F 3.281(4) . 1_465 no C5A H70D 3.0200 . 1_545 no C5A H20E 2.9900 . . no C5B H6D 3.0300 . 2_765 no C5C H205 3.0700 . 1_655 no C5D H1B 3.0700 . 2_566 no C106 C2 3.592(4) . . no C106 C502 3.221(4) . . no C6A H20E 3.1000 . . no C6B H5D 2.8900 . 2_765 no C6B H205 2.9300 . 1_655 no C6C H205 2.9500 . 1_655 no C107 O2A 3.334(4) . 1_465 no C107 C7A 3.575(5) . 2_566 no C7A H10B 2.9400 . 2_566 no C7A H70D 2.9500 . 1_545 no C201 C1 3.394(4) . . no C101 H3A 2.7900 . . no C101 H502 2.6100 . . no C202 C802 3.353(4) . . no C102 H702 2.7200 . . no C102 H60B 2.9700 . . no C102 H3A 3.0900 . . no C103 H60B 3.0700 . . no C103 H702 3.0500 . . no C204 O1B 3.414(5) . 1_455 no C204 O2B 3.300(5) . 1_455 no C204 O1C 3.188(10) . 1_455 no C104 H60F 2.8800 . 2_575 no C105 H10A 2.6900 . . no C105 H10C 2.7500 . . no C105 H2G 3.1000 . 1_465 no C106 H502 2.6400 . . no C206 C602 3.221(4) . . no C106 H2B 3.0600 . . no C206 C2 3.569(4) . . no C107 H105 2.4800 . . no C207 C607 3.570(5) . 2_575 no C208 C5A 3.539(5) . . no C201 H602 2.6200 . . no C201 H1A 2.7700 . . no C201 H2A 3.0700 . . no C301 C6 3.285(4) . . no C302 C6 3.403(4) . . no C202 H802 2.7500 . . no C302 C102 3.561(4) . . no C202 H50B 2.8700 . . no C202 H1A 3.0000 . . no C302 O6 3.359(3) . . no C203 H50B 2.8500 . . no C304 O3A 3.332(4) . 1_565 no C205 H20A 2.6600 . . no C305 C1E 3.208(14) . 2_666 no C305 O2A 3.316(4) . 1_565 no C205 H20C 2.7800 . . no C206 H602 2.6400 . . no C206 H2A 3.0100 . . no C306 C702 3.209(4) . . no C207 H7H 3.0100 . 1_455 no C207 H205 2.4900 . . no C308 O6 3.393(4) . . no C308 C607 3.453(4) . . no C208 H50B 2.9400 . . no C401 C4 3.278(4) . . no C301 H5A 3.0100 . . no C301 H6B 2.7300 . . no C301 H702 2.6700 . . no C301 H102 2.8400 . . no C302 H6B 2.5900 . . no C402 C4 3.432(4) . . no C302 H102 2.6500 . . no C304 H1E 2.6800 . 2_666 no C305 H1E 2.3600 . 2_666 no C305 H30C 2.7400 . . no C305 H30A 2.7400 . . no C406 C802 3.157(3) . . no C306 H5A 3.0900 . . no C406 O1G 3.369(7) . . no C306 H702 2.8200 . . no C306 H1E 3.0100 . 2_666 no C407 C2B 3.494(6) . . no C407 C1C 3.588(7) . . no C407 O3B 3.372(8) . . no C407 C2C 3.373(11) . . no C307 H305 2.5100 . . no C407 C802 3.388(4) . . no C407 O1A 3.368(4) . . no C308 H80B 2.9800 . . no C308 H60A 3.0700 . . no C501 C706 3.312(4) . . no C401 H802 2.6400 . . no C401 H202 2.9900 . . no C501 O1 3.215(3) . . no C501 C701 3.331(4) . . no C401 H5B 3.0800 . . no C401 H4B 2.7000 . . no C502 C705 3.393(4) . . no C502 O1 3.086(3) . . no C502 C703 3.524(4) . . no C402 H4B 2.6000 . . no C502 C702 3.477(4) . . no C502 C106 3.221(4) . . no C502 C706 3.322(4) . . no C502 C704 3.494(4) . . no C502 C701 3.417(4) . . no C402 H20D 2.9300 . . no C402 H202 2.7400 . . no C403 H20D 2.7700 . . no C503 C704 3.495(5) . . no C503 C705 3.330(5) . . no C504 O2C 3.264(9) . 2_666 no C504 O2B 3.289(4) . 2_666 no C405 H2H 3.0000 . . no C405 H40A 2.9100 . . no C405 H40C 2.7300 . . no C406 H802 2.8100 . . no C506 O7 3.376(4) . . no C406 H2H 2.5700 . . no C507 C1 3.533(4) . . no C407 H405 2.6000 . . no C407 H1F 3.0900 . . no C407 H2H 2.7500 . . no C508 C704 3.426(6) . . no C408 H70B 2.8900 . . no C508 O1C 3.347(10) . 2_666 no C601 C806 3.297(4) . . no C601 C801 3.300(4) . . no C601 O2 3.192(3) . . no C602 C802 3.467(4) . . no C602 C206 3.221(4) . . no C602 C805 3.370(4) . . no C602 C803 3.500(4) . . no C602 C806 3.305(4) . . no C602 O2 3.017(3) . . no C602 C801 3.410(4) . . no C602 C804 3.460(4) . . no C603 C804 3.485(4) . . no C603 C805 3.319(4) . . no C505 H50C 2.8900 . . no C505 H50A 2.7600 . . no C606 O8 3.349(3) . . no C506 H1B 3.0600 . . no C506 H1A 3.0600 . . no C607 C3 3.448(4) . . no C507 H505 2.6700 . . no C607 C308 3.453(4) . . no C507 H1A 2.8000 . . no C607 C207 3.570(5) . 2_575 no C507 H40E 3.0000 . . no C608 O3B 3.387(8) . 2_665 no C608 O3C 3.334(13) . 2_665 no C608 C804 3.424(4) . . no C701 C501 3.331(4) . . no C701 O3 2.927(3) . . no C701 C502 3.417(4) . . no C702 C102 3.317(4) . . no C702 C306 3.209(4) . . no C702 C502 3.477(4) . . no C702 O3 2.979(4) . . no C703 C502 3.524(4) . . no C704 C508 3.426(6) . . no C704 O1F 3.327(4) . 2_666 no C704 C502 3.494(4) . . no C704 C503 3.495(5) . . no C605 H60C 3.0600 . . no C705 C502 3.393(4) . . no C705 C503 3.330(5) . . no C605 H80C 3.0200 . . no C605 H60A 2.7200 . . no C706 C502 3.322(4) . . no C606 H3A 3.0900 . . no C606 H3B 3.0300 . . no C706 C501 3.312(4) . . no C607 H30D 2.9100 . . no C707 C4 3.548(5) . 2_666 no C607 H3B 2.9800 . 2_575 no C607 H605 2.7400 . . no C707 O1G 3.065(7) . 2_666 no C607 H3A 2.7300 . . no C607 H20B 2.7700 . 2_575 no C801 C601 3.300(4) . . no C801 O4 2.870(3) . . no C801 C602 3.410(4) . . no C702 H502 3.0700 . . no C802 O4 2.974(3) . . no C802 C406 3.157(3) . . no C802 C602 3.467(4) . . no C802 C202 3.353(4) . . no C802 C407 3.388(4) . . no C703 H502 3.0700 . . no C803 C602 3.500(4) . . no C804 C608 3.424(4) . . no C704 H50F 3.0300 . . no C804 C603 3.485(4) . . no C804 C602 3.460(4) . . no C805 O3A 3.382(3) . 2_665 no C705 H70C 2.7800 . . no C805 C602 3.370(4) . . no C805 C603 3.319(4) . . no C705 H70A 2.7000 . . no C806 C601 3.297(4) . . no C806 C602 3.305(4) . . no C706 H4A 3.0100 . . no C707 H4B 3.0900 . 2_666 no C707 H40E 3.0800 . . no C807 O3A 3.202(4) . 2_665 no C707 H5B 3.0300 . 2_666 no C707 H705 2.5100 . . no C808 C4B 3.484(7) . 2_665 no C808 C7C 3.551(18) . 2_665 no C808 C7B 3.509(10) . 2_665 no C802 H602 3.0600 . . no C803 H602 3.0200 . . no C804 H60D 3.0400 . . no C805 H80A 2.7100 . . no C805 H80C 2.7700 . . no C806 H6A 3.0000 . . no C807 H805 2.5100 . . no C808 H7F 2.8300 . 2_665 no H1A C506 3.0600 . . no H1A O5 2.4700 . . no H1A C201 2.7700 . . no H1A C202 3.0000 . . no H1A C507 2.8000 . . no H1A P2 2.9600 . . no H1B O1 2.4000 . . no H1B C506 3.0600 . . no H1B C5D 3.0700 . 2_566 no H1C C1D 1.9400 . . no H1D H3I 2.3900 . . no H1D C1D 1.9400 . . no H1D H2B 2.4700 . 2_566 no H1E C306 3.0100 . 2_666 no H1E H305 2.3600 . 2_666 no H1E C305 2.3600 . 2_666 no H1E H3H 2.3900 . . no H1E C304 2.6800 . 2_666 no H1E C1D 1.9400 . . no H1F S1A 3.0000 . . no H1F H405 2.4500 . . no H1F C407 3.0900 . . no H1F H60E 2.6000 . 2_665 no H1F H2C 2.5700 . . no H1F H40A 2.5400 . . no H1F O1A 1.8800 . . no H2A C206 3.0100 . . no H2A C2E 2.7700 . 2_566 no H2A O2 2.7900 . . no H2A C201 3.0700 . . no H2A C2D 2.9300 . 2_566 no H2A C1D 2.7700 . 2_566 no H2B C1E 3.0800 . 2_566 no H2B O1 2.7300 . . no H2B H1D 2.4700 . 2_566 no H2B C106 3.0600 . . no H2C H1F 2.5700 . . no H2C O1F 2.7000 . . no H2D O2B 2.7500 . . no H2E O2C 2.5000 . . no H2E H6A 2.5800 . . no H2F H7K 2.5700 . . no H2G H704 2.5600 . 2_666 no H2G O3C 1.7500 . . no H2G S1C 2.9900 . . no H2G H40A 2.5800 . . no H2G H105 2.3300 . 1_645 no H2G C105 3.1000 . 1_645 no H2G O3B 1.9400 . . no H2H H5B 2.3400 . . no H2H C407 2.7500 . . no H2H H40A 2.4300 . . no H2H O4 2.1300 . . no H2H C406 2.5700 . . no H2H C405 3.0000 . . no H3A C102 3.0900 . . no H3A P1 2.9300 . . no H3A O6 2.4800 . . no H3A C101 2.7900 . . no H3A C606 3.0900 . . no H3A H60C 2.4600 . . no H3A C607 2.7300 . . no H3B C606 3.0300 . . no H3B O2 2.5100 . . no H3B H60C 2.5300 . 2_575 no H3B C607 2.9800 . 2_575 no H3B H60A 2.5700 . 2_575 no H3C H30B 2.4500 . 2_666 no H3D H7E 2.5700 . . no H3E H3G 2.4500 . 2_666 no H3G H3E 2.4500 . 2_666 no H3G C3B 3.0900 . 2_666 no H3G C3C 2.8300 . 2_666 no H3G C2C 3.0500 . 2_666 no H3G C1D 1.9700 . . no H3H H1E 2.3900 . . no H3H C1D 1.9700 . . no H3I C1D 1.9700 . . no H3I H1D 2.3900 . . no H4A H70B 2.5700 . 2_666 no H4A O7 2.8300 . . no H4A C706 3.0100 . . no H4A O3 2.5300 . . no H4B P4 3.1000 . . no H4B C401 2.7000 . . no H4B C707 3.0900 . 2_666 no H4B O7 2.4400 . . no H4B H402 2.5800 . . no H4B C402 2.6000 . . no H4D H505 2.2500 . . no H5A C306 3.0900 . . no H5A O1E 2.9100 . 2_666 no H5A C301 3.0100 . . no H5A C2E 3.0500 . 2_666 no H5A C2D 3.0500 . 2_666 no H5A C1D 3.0500 . 2_666 no H5B C401 3.0800 . . no H5B C707 3.0300 . 2_666 no H5B H2H 2.3400 . . no H5B O1G 2.4600 . . no H5C H7A 2.3500 . . no H5D H7D 2.3600 . . no H5D C6B 2.8900 . 2_765 no H5D H6D 2.4600 . 2_765 no H5E H7G 2.3800 . . no H6A O8 2.7700 . . no H6A H2E 2.5800 . . no H6A C806 3.0000 . . no H6A O4 2.5200 . . no H6B C301 2.7300 . . no H6B P3 3.1500 . . no H6B O8 2.4300 . . no H6B H302 2.5700 . . no H6B C302 2.5900 . . no H6C O3A 2.4900 . . no H6D H5D 2.4600 . 2_765 no H6D O1B 2.5600 . . no H6D C5B 3.0300 . 2_765 no H6E O1C 2.9100 . . no H6F H7J 2.2300 . . no H7A H70D 2.5900 . 1_545 no H7A H5C 2.3500 . . no H7D H5D 2.3600 . . no H7E H3D 2.5700 . . no H7F O3A 2.6300 . 2_665 no H7F C808 2.8300 . 2_665 no H7G H5E 2.3800 . . no H7H H20C 2.5100 . 1_655 no H7H C207 3.0100 . 1_655 no H7I O3A 2.7300 . 2_665 no H7J H6F 2.2300 . . no H7K H2F 2.5700 . . no H10A C105 2.6900 . . no H10A H105 2.2400 . . no H10B C7A 2.9400 . 2_566 no H10C H105 2.2900 . . no H10C O2A 2.4600 . 1_465 no H10C C105 2.7500 . . no H10D H104 2.3400 . . no H10D O1B 2.6200 . 1_465 no H10E H60B 2.4800 . . no H20A H205 2.3200 . . no H20A C205 2.6600 . . no H20B H60A 2.4400 . 2_575 no H20B C607 2.7700 . 2_575 no H20B H60B 2.3700 . 2_575 no H20C C4B 2.9600 . 1_455 no H20C C3B 3.0200 . 1_455 no H20C H7H 2.5100 . 1_455 no H20C C4C 2.8900 . 1_455 no H20C C205 2.7800 . . no H20C H205 2.2500 . . no H20C C3C 3.0200 . 1_455 no H20D C403 2.7700 . . no H20D H202 2.3700 . . no H20D C402 2.9300 . . no H20E C5A 2.9900 . . no H20E C6A 3.1000 . . no H20F H204 2.5800 . . no H30A H305 2.2200 . . no H30A C305 2.7400 . . no H30B H3C 2.4500 . 2_666 no H30C C305 2.7400 . . no H30C H305 2.3800 . . no H30D H302 2.3900 . . no H30D O6 2.6200 . . no H30D C607 2.9100 . . no H30D H60A 2.5500 . . no H30D H80B 2.5300 . . no H30E H304 2.5400 . . no H40A O1F 2.8400 . . no H40A O3B 2.4300 . . no H40A S1C 3.0200 . . no H40A H1F 2.5400 . . no H40A H2G 2.5800 . . no H40A H405 2.4000 . . no H40A O3C 2.5000 . . no H40A C1C 3.0700 . . no H40A C405 2.9100 . . no H40A H2H 2.4300 . . no H40B C2C 3.0400 . . no H40B H804 2.5400 . 2_665 no H40B C2B 3.0700 . . no H40C O1A 2.6200 . . no H40C H405 2.4400 . . no H40C C405 2.7300 . . no H40E C707 3.0800 . . no H40E H50A 2.5400 . . no H40E C507 3.0000 . . no H40E O5 2.7400 . . no H40E H70B 2.5100 . . no H40E H402 2.3800 . . no H40F H70B 2.6000 . . no H40F H404 2.5900 . . no H50A H40E 2.5400 . . no H50A H505 2.2500 . . no H50A C505 2.7600 . . no H50B C202 2.8700 . . no H50B C203 2.8500 . . no H50B C208 2.9400 . . no H50C C505 2.8900 . . no H50E H502 2.3400 . . no H50F S1C 3.0100 . 2_666 no H50F O1C 2.8600 . 2_666 no H50F C704 3.0300 . . no H60A H605 2.2300 . . no H60A H3B 2.5700 . 2_575 no H60A H20B 2.4400 . 2_575 no H60A H30D 2.5500 . . no H60A C308 3.0700 . . no H60A C605 2.7200 . . no H60B C102 2.9700 . . no H60B H20B 2.3700 . 2_575 no H60B C103 3.0700 . . no H60B H10E 2.4800 . . no H60C H3A 2.4600 . . no H60C H3B 2.5300 . 2_575 no H60C C605 3.0600 . . no H60C C3 3.0800 . . no H60D H602 2.3500 . . no H60D C804 3.0400 . . no H60E H604 2.5800 . . no H60E O1A 2.5200 . 2_665 no H60E H1F 2.6000 . 2_665 no H60F H104 2.5600 . 2_575 no H60F O3C 2.8500 . 2_665 no H60F C104 2.8800 . 2_575 no H70A C705 2.7000 . . no H70A H705 2.3100 . . no H70B C408 2.8900 . . no H70B H40E 2.5100 . . no H70B H4A 2.5700 . 2_666 no H70B C4 3.0100 . 2_666 no H70B H40F 2.6000 . . no H70C H705 2.2900 . . no H70C C705 2.7800 . . no H70C O1G 2.3400 . 2_666 no H70D C7A 2.9500 . 1_565 no H70D H7A 2.5900 . 1_565 no H70D C5A 3.0200 . 1_565 no H70E H704 2.3900 . . no H70F H702 2.5600 . . no H80A C805 2.7100 . . no H80A O3A 2.7200 . 2_665 no H80A H805 2.2900 . . no H80B C308 2.9800 . . no H80B H30D 2.5300 . . no H80C H805 2.3000 . . no H80C C805 2.7700 . . no H80C O3A 2.7900 . 2_665 no H80C C605 3.0200 . . no H80D H804 2.3900 . . no H80D C4B 3.0300 . 2_665 no H80D C4C 3.0800 . 2_665 no H102 C301 2.8400 . . no H102 H302 2.4600 . . no H102 H702 2.5300 . . no H102 C302 2.6500 . . no H102 Pd1 3.0300 . . no H102 P3 3.0900 . . no H104 O3C 2.4800 . 1_465 no H104 H60F 2.5600 . 2_575 no H104 O1B 2.6800 . 1_465 no H104 O3B 2.6600 . 1_465 no H104 S1B 3.1700 . 1_465 no H104 H10D 2.3400 . . no H105 O1F 2.3700 . 1_465 no H105 C107 2.4800 . . no H105 H10C 2.2900 . . no H105 H2G 2.3300 . 1_465 no H105 H10A 2.2400 . . no H202 Pd1 3.0000 . . no H202 C402 2.7400 . . no H202 P4 3.1900 . . no H202 C401 2.9900 . . no H202 H802 2.5500 . . no H202 H20D 2.3700 . . no H202 H402 2.5000 . . no H204 O2B 2.7600 . 1_455 no H204 O1B 2.4900 . 1_455 no H204 H20F 2.5800 . . no H204 O1C 2.3800 . 1_455 no H204 S1B 2.9900 . 1_455 no H205 C1B 2.8500 . 1_455 no H205 H20C 2.2500 . . no H205 C1C 3.0900 . 1_455 no H205 C5C 3.0700 . 1_455 no H205 C6C 2.9500 . 1_455 no H205 C6B 2.9300 . 1_455 no H205 C207 2.4900 . . no H205 H20A 2.3200 . . no H302 H102 2.4600 . . no H302 Pd1 2.8000 . . no H302 O6 2.5300 . . no H302 H6B 2.5700 . . no H302 H30D 2.3900 . . no H304 H30E 2.5400 . . no H304 O3A 2.5600 . 1_565 no H305 S1A 3.0500 . 1_565 no H305 C1A 2.9900 . 1_565 no H305 C307 2.5100 . . no H305 H30A 2.2200 . . no H305 H30C 2.3800 . . no H305 C1E 3.0300 . 2_666 no H305 H1E 2.3600 . 2_666 no H305 O2A 2.5100 . 1_565 no H402 H202 2.5000 . . no H402 H40E 2.3800 . . no H402 H4B 2.5800 . . no H402 Pd1 2.8500 . . no H402 O5 2.6200 . . no H404 H40F 2.5900 . . no H405 H40A 2.4000 . . no H405 H40C 2.4400 . . no H405 O1F 2.5200 . . no H405 H1F 2.4500 . . no H405 C407 2.6000 . . no H502 O1 2.8300 . . no H502 C106 2.6400 . . no H502 C702 3.0700 . . no H502 C101 2.6100 . . no H502 H50E 2.3400 . . no H502 C703 3.0700 . . no H504 O1C 2.8100 . 2_666 no H504 O2B 2.4400 . 2_666 no H504 O2C 2.7000 . 2_666 no H505 C4D 3.0800 . . no H505 C507 2.6700 . . no H505 H50A 2.2500 . . no H505 H4D 2.2500 . . no H602 C206 2.6400 . . no H602 C201 2.6200 . . no H602 O2 2.7500 . . no H602 C802 3.0600 . . no H602 C803 3.0200 . . no H602 H60D 2.3500 . . no H604 H60E 2.5800 . . no H605 H60A 2.2300 . . no H605 C607 2.7400 . . no H702 C102 2.7200 . . no H702 H102 2.5300 . . no H702 C301 2.6700 . . no H702 C306 2.8200 . . no H702 C103 3.0500 . . no H702 H70F 2.5600 . . no H704 H2G 2.5600 . 2_666 no H704 H70E 2.3900 . . no H704 O1F 2.4500 . 2_666 no H705 C707 2.5100 . . no H705 H70C 2.2900 . . no H705 O1G 2.5200 . 2_666 no H705 H70A 2.3100 . . no H705 O2C 2.8600 . 2_666 no H802 C401 2.6400 . . no H802 C406 2.8100 . . no H802 C202 2.7500 . . no H802 H202 2.5500 . . no H804 H80D 2.3900 . . no H804 H40B 2.5400 . 2_665 no H805 S1A 3.1100 . 2_665 no H805 O3A 2.4400 . 2_665 no H805 C807 2.5100 . . no H805 H80A 2.2900 . . no H805 H80C 2.3000 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # O1F H1F O1A 0.9500 1.8800 2.809(3) 165.00 . yes O1F H2G O3B 0.9600 1.9400 2.856(8) 158.00 . yes C1 H1A O5 0.9900 2.4700 2.991(3) 113.00 . yes C1 H1B O1 0.9900 2.4000 2.902(4) 111.00 . yes C3 H3A O6 0.9900 2.4800 2.972(3) 111.00 . yes C3 H3B O2 0.9900 2.5100 3.002(3) 110.00 . yes C4 H4A O3 0.9900 2.5300 3.062(3) 113.00 . yes C4 H4B O7 0.9900 2.4400 2.857(3) 105.00 . yes C6 H6A O4 0.9900 2.5200 3.051(3) 113.00 . yes C6 H6B O8 0.9900 2.4300 2.831(3) 104.00 . yes C6A H6C O3A 0.9500 2.4900 2.877(4) 105.00 . yes C6B H6D O1B 0.9500 2.5600 2.911(6) 102.00 . yes C107 H10C O2A 0.9800 2.4600 3.334(4) 149.00 1_465 yes C407 H40A O3B 0.9800 2.4300 3.372(8) 161.00 . yes C608 H60E O1A 0.9800 2.5200 3.474(4) 165.00 2_665 yes C105 H105 O1F 0.9500 2.3700 3.281(4) 161.00 1_465 yes C204 H204 O1B 0.9500 2.4900 3.414(5) 165.00 1_455 yes C302 H302 O6 0.9500 2.5300 3.359(3) 146.00 . yes C304 H304 O3A 0.9500 2.5600 3.332(4) 138.00 1_565 yes C305 H305 O2A 0.9500 2.5100 3.316(4) 142.00 1_565 yes C405 H405 O1F 0.9500 2.5200 3.468(4) 175.00 . yes C504 H504 O2B 0.9500 2.4400 3.289(4) 149.00 2_666 yes C704 H704 O1F 0.9500 2.4500 3.327(4) 153.00 2_666 yes C805 H805 O3A 0.9500 2.4400 3.382(3) 173.00 2_665 yes # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; #===END # Attachment 'cif-[Pd(L3)2][OTs]2_Toluene_Water.txt' # CIF-file generated for s4222a P 21/c R = 0.06 #============================================================================== data_s4222a _database_code_depnum_ccdc_archive 'CCDC 780231' #TrackingRef 'cif-[Pd(L3)2][OTs]2_Toluene_Water.txt' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C70 H84 O16 P4 Pd, 3(C7 H8), 2(C7 H7 O3 S)' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C105 H122 O22 P4 Pd S2' _chemical_formula_iupac ? _chemical_formula_weight 2030.47 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' _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 13.8808(2) _cell_length_b 31.3291(6) _cell_length_c 23.2684(3) _cell_angle_alpha 90 _cell_angle_beta 100.402(1) _cell_angle_gamma 90 _cell_volume 9952.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; ; _exptl_crystal_description ' ?' _exptl_crystal_colour ' ?' _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.355 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 4264 _exptl_absorpt_coefficient_mu 0.364 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type ' ?' # Example: '(North et al., 1968)' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total ? # number of observed reflections (> n sig(I)) _reflns_number_gt ? _reflns_threshold_expression ? _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ? _refine_ls_structure_factor_coef ? _refine_ls_matrix_type ? _refine_ls_weighting_scheme ' ?' _refine_ls_weighting_details ? _atom_sites_solution_primary ' ?' _atom_sites_solution_secondary ' ?' _atom_sites_solution_hydrogens ' ?' # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment ' ?' _refine_ls_extinction_method ' ?' _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns ? _refine_ls_number_parameters ? _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_gt ? _refine_ls_wR_factor_ref ? _refine_ls_wR_factor_gt ? _refine_ls_goodness_of_fit_ref ? _refine_ls_restrained_S_all ? _refine_ls_shift/su_max ? _refine_ls_shift/su_mean ? _refine_diff_density_max ? _refine_diff_density_min ? _refine_diff_density_rms ? #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Pd1 Pd Uani 0.50048(2) 0.64055(1) 0.26869(1) 1.000 0.0304(1) . . P1 P Uani 0.42916(8) 0.69254(3) 0.19866(4) 1.000 0.0354(3) . . P2 P Uani 0.55787(8) 0.69975(3) 0.33071(4) 1.000 0.0351(3) . . P3 P Uani 0.48134(7) 0.58233(3) 0.20167(4) 1.000 0.0313(3) . . P4 P Uani 0.53644(7) 0.58789(3) 0.34369(4) 1.000 0.0311(3) . . O3 O Uani 0.3864(2) 0.76525(10) 0.11417(13) 1.000 0.0502(10) . . O4 O Uani 0.2415(2) 0.67354(10) 0.23431(12) 1.000 0.0458(10) . . O5 O Uani 0.5867(2) 0.77593(9) 0.40950(13) 1.000 0.0493(10) . . O6 O Uani 0.7507(2) 0.69305(10) 0.29437(13) 1.000 0.0484(10) . . O7 O Uani 0.4229(2) 0.50550(9) 0.12689(13) 1.000 0.0437(9) . . O8 O Uani 0.6808(2) 0.60068(9) 0.18637(11) 1.000 0.0388(9) . . O9 O Uani 0.6166(2) 0.51917(9) 0.42698(13) 1.000 0.0446(10) . . O10 O Uani 0.3344(2) 0.59913(9) 0.36016(12) 1.000 0.0412(9) . . O11 O Uani 0.7529(3) 0.69462(11) 0.12421(14) 1.000 0.0562(11) . . O12 O Uani 0.2205(3) 0.67273(13) -0.00442(14) 1.000 0.0729(15) . . O13 O Uani 0.2349(2) 0.69326(11) 0.40565(14) 1.000 0.0528(11) . . O14 O Uani 0.7690(3) 0.67678(12) 0.53208(13) 1.000 0.0606(11) . . O15 O Uani 0.1197(2) 0.57731(11) 0.21764(13) 1.000 0.0485(10) . . O16 O Uani 0.4306(2) 0.59709(11) -0.02647(12) 1.000 0.0496(10) . . O17 O Uani 0.8978(2) 0.60132(10) 0.32828(12) 1.000 0.0440(9) . . O18 O Uani 0.5920(3) 0.61097(13) 0.56979(13) 1.000 0.0687(15) . . C1 C Uani 0.3935(3) 0.73970(13) 0.23730(17) 1.000 0.0413(14) . . C2 C Uani 0.4800(3) 0.76907(14) 0.26076(18) 1.000 0.0459(14) . . C3 C Uani 0.5756(3) 0.74668(13) 0.28655(18) 1.000 0.0410(12) . . C4 C Uani 0.5592(3) 0.53737(12) 0.23227(17) 1.000 0.0347(11) . . C5 C Uani 0.5167(3) 0.51175(13) 0.27796(17) 1.000 0.0368(12) . . C6 C Uani 0.4695(3) 0.53832(12) 0.32037(17) 1.000 0.0351(11) . . C101 C Uani 0.5068(3) 0.71394(13) 0.15038(16) 1.000 0.0381(11) . . C102 C Uani 0.5992(3) 0.69726(13) 0.15261(17) 1.000 0.0408(14) . . C103 C Uani 0.6638(3) 0.71414(15) 0.11880(19) 1.000 0.0469(14) . . C104 C Uani 0.6347(4) 0.74883(15) 0.08386(19) 1.000 0.0513(16) . . C105 C Uani 0.5431(4) 0.76650(15) 0.08146(19) 1.000 0.0514(14) . . C106 C Uani 0.4773(3) 0.74960(13) 0.11412(17) 1.000 0.0435(14) . . C107 C Uani 0.3625(5) 0.80567(16) 0.0863(2) 1.000 0.069(2) . . C108 C Uani 0.8159(4) 0.7071(2) 0.0851(3) 1.000 0.0714(19) . . C201 C Uani 0.4767(3) 0.71957(12) 0.37844(17) 1.000 0.0377(11) . . C202 C Uani 0.3883(3) 0.69971(13) 0.37754(17) 1.000 0.0382(11) . . C203 C Uani 0.3194(3) 0.71634(14) 0.40887(18) 1.000 0.0446(14) . . C204 C Uani 0.3407(4) 0.75384(15) 0.43969(19) 1.000 0.0521(16) . . C205 C Uani 0.4290(4) 0.77420(15) 0.44056(19) 1.000 0.0508(14) . . C206 C Uani 0.4979(3) 0.75769(13) 0.41035(17) 1.000 0.0413(14) . . C207 C Uani 0.6079(4) 0.81605(15) 0.4387(2) 1.000 0.0617(18) . . C208 C Uani 0.1613(4) 0.7100(2) 0.4349(3) 1.000 0.071(2) . . C301 C Uani 0.3602(3) 0.55873(12) 0.18207(16) 1.000 0.0332(11) . . C302 C Uani 0.2833(3) 0.57569(13) 0.20524(16) 1.000 0.0349(11) . . C303 C Uani 0.1903(3) 0.55764(14) 0.19224(17) 1.000 0.0414(12) . . C304 C Uani 0.1742(3) 0.52215(14) 0.15643(18) 1.000 0.0436(12) . . C305 C Uani 0.2515(3) 0.50409(13) 0.13420(18) 1.000 0.0426(14) . . C306 C Uani 0.3437(3) 0.52178(13) 0.14649(16) 1.000 0.0367(11) . . C307 C Uani 0.4060(4) 0.47180(15) 0.0849(2) 1.000 0.0547(17) . . C308 C Uani 0.0206(3) 0.56539(19) 0.1969(2) 1.000 0.0605(18) . . C401 C Uani 0.6632(3) 0.57153(12) 0.36498(16) 1.000 0.0344(11) . . C402 C Uani 0.7350(3) 0.59144(12) 0.33978(16) 1.000 0.0342(11) . . C403 C Uani 0.8325(3) 0.58055(14) 0.35636(17) 1.000 0.0394(12) . . C404 C Uani 0.8595(3) 0.54947(14) 0.39841(18) 1.000 0.0435(14) . . C405 C Uani 0.7880(3) 0.52845(14) 0.42256(18) 1.000 0.0445(14) . . C406 C Uani 0.6910(3) 0.53875(12) 0.40586(17) 1.000 0.0377(12) . . C407 C Uani 0.6433(4) 0.48618(16) 0.4692(2) 1.000 0.0609(17) . . C408 C Uani 0.9991(3) 0.59506(19) 0.3503(2) 1.000 0.0597(18) . . C501 C Uani 0.3144(3) 0.67806(13) 0.15093(17) 1.000 0.0383(12) . . C502 C Uani 0.3077(4) 0.67664(14) 0.09077(18) 1.000 0.0461(14) . . C503 C Uani 0.2177(4) 0.67055(15) 0.05415(19) 1.000 0.0525(16) . . C504 C Uani 0.1342(4) 0.66391(15) 0.0776(2) 1.000 0.0535(17) . . C505 C Uani 0.1404(3) 0.66458(15) 0.1377(2) 1.000 0.0497(17) . . C506 C Uani 0.2291(3) 0.67203(13) 0.17454(18) 1.000 0.0417(12) . . C507 C Uani 0.1555(4) 0.68077(18) 0.2588(2) 1.000 0.0597(17) . . C508 C Uani 0.1316(6) 0.6647(3) -0.0443(2) 1.000 0.105(3) . . C601 C Uani 0.6762(3) 0.69192(12) 0.37757(17) 1.000 0.0378(11) . . C602 C Uani 0.6827(3) 0.68750(13) 0.43770(18) 1.000 0.0401(12) . . C603 C Uani 0.7722(4) 0.68120(14) 0.47357(19) 1.000 0.0479(14) . . C604 C Uani 0.8567(3) 0.67969(16) 0.4503(2) 1.000 0.0528(17) . . C605 C Uani 0.8514(3) 0.68511(15) 0.3906(2) 1.000 0.0519(16) . . C606 C Uani 0.7628(3) 0.69051(13) 0.35411(18) 1.000 0.0421(12) . . C607 C Uani 0.8382(4) 0.69805(17) 0.2697(2) 1.000 0.0564(17) . . C608 C Uani 0.8582(4) 0.6653(2) 0.5694(2) 1.000 0.079(2) . . C701 C Uani 0.5208(3) 0.59299(12) 0.13279(16) 1.000 0.0337(11) . . C702 C Uani 0.4550(3) 0.59313(13) 0.07983(17) 1.000 0.0372(12) . . C703 C Uani 0.4896(3) 0.59687(13) 0.02746(17) 1.000 0.0383(11) . . C704 C Uani 0.5886(3) 0.60015(13) 0.02796(17) 1.000 0.0383(11) . . C705 C Uani 0.6550(3) 0.60093(12) 0.08012(17) 1.000 0.0367(12) . . C706 C Uani 0.6212(3) 0.59811(12) 0.13264(16) 1.000 0.0353(11) . . C707 C Uani 0.7838(3) 0.59818(15) 0.18764(19) 1.000 0.0450(14) . . C708 C Uani 0.3325(4) 0.5843(2) -0.0296(2) 1.000 0.073(2) . . C801 C Uani 0.4964(3) 0.60055(12) 0.41192(16) 1.000 0.0347(11) . . C802 C Uani 0.5630(3) 0.60440(13) 0.46403(17) 1.000 0.0423(14) . . C803 C Uani 0.5295(4) 0.60883(14) 0.51648(18) 1.000 0.0468(14) . . C804 C Uani 0.4304(4) 0.61084(14) 0.51664(19) 1.000 0.0524(16) . . C805 C Uani 0.3641(4) 0.60814(13) 0.46552(18) 1.000 0.0451(14) . . C806 C Uani 0.3959(3) 0.60256(12) 0.41321(17) 1.000 0.0387(12) . . C807 C Uani 0.2342(3) 0.59018(17) 0.3615(2) 1.000 0.0548(17) . . C808 C Uani 0.6788(5) 0.5874(2) 0.5753(2) 1.000 0.088(3) . . C929 C Uani 0.8953(6) 0.2910(2) 0.3304(4) 0.788(12) 0.113(4) . . C930 C Uani 0.9799(7) 0.2825(3) 0.3078(5) 0.788(12) 0.117(4) . . C931 C Uani 0.9869(10) 0.2941(4) 0.2526(6) 0.788(12) 0.201(7) . . C932 C Uani 0.9126(11) 0.3147(4) 0.2169(6) 0.788(12) 0.227(7) . . C933 C Uani 0.8281(10) 0.3236(4) 0.2370(5) 0.788(12) 0.160(5) . . C934 C Uani 0.8211(7) 0.3118(3) 0.2928(5) 0.788(12) 0.118(4) . . C935 C Uani 0.8870(9) 0.2786(4) 0.3930(5) 0.788(12) 0.146(5) . . C942 C Uiso 0.850(2) 0.3437(9) 0.2089(11) 0.212(12) 0.097(6) . . C936 C Uiso 0.8891(16) 0.3146(6) 0.2600(9) 0.212(12) 0.097(6) . . C937 C Uiso 0.9833(17) 0.2979(9) 0.2686(12) 0.212(12) 0.097(6) . . C938 C Uiso 1.0157(17) 0.2719(10) 0.3149(13) 0.212(12) 0.097(6) . . C939 C Uiso 0.9578(19) 0.2615(8) 0.3543(10) 0.212(12) 0.097(6) . . C940 C Uiso 0.8649(19) 0.2775(10) 0.3466(11) 0.212(12) 0.097(6) . . C941 C Uiso 0.8313(17) 0.3035(10) 0.3005(12) 0.212(12) 0.097(6) . . S1 S Uani 0.88568(9) 0.40644(4) 0.47353(5) 1.000 0.0476(4) . . O101 O Uani 0.7914(3) 0.39603(12) 0.43930(15) 1.000 0.0633(14) . . O102 O Uani 0.8818(3) 0.44226(11) 0.51288(14) 1.000 0.0593(11) . . O103 O Uani 0.9365(3) 0.37000(12) 0.50281(17) 1.000 0.0709(14) . . C901 C Uani 0.9595(3) 0.42344(14) 0.42274(18) 1.000 0.0435(12) . . C902 C Uani 1.0247(3) 0.45720(15) 0.4354(2) 1.000 0.0497(16) . . C903 C Uani 1.0822(4) 0.46995(17) 0.3960(2) 1.000 0.0605(17) . . C904 C Uani 1.0769(4) 0.44868(19) 0.3431(2) 1.000 0.0625(19) . . C905 C Uani 1.0133(4) 0.41482(19) 0.3313(2) 1.000 0.0626(18) . . C906 C Uani 0.9542(4) 0.40242(16) 0.3702(2) 1.000 0.0530(16) . . C907 C Uani 1.1390(5) 0.4628(3) 0.2991(3) 1.000 0.095(3) . . S2 S Uani 0.12296(9) 0.39174(4) 0.00268(5) 1.000 0.0487(4) . . O104 O Uani 0.1049(3) 0.39574(12) -0.06018(13) 1.000 0.0575(11) . . O105 O Uani 0.2155(2) 0.40943(14) 0.03107(15) 1.000 0.0689(14) . . O106 O Uani 0.1067(3) 0.34861(12) 0.02144(18) 1.000 0.0748(16) . . C908 C Uani 0.0317(3) 0.42300(14) 0.02810(18) 1.000 0.0425(12) . . C909 C Uani 0.0329(3) 0.42675(15) 0.0873(2) 1.000 0.0486(14) . . C910 C Uani -0.0367(4) 0.45132(16) 0.1071(2) 1.000 0.0545(16) . . C911 C Uani -0.1064(3) 0.47337(15) 0.0690(2) 1.000 0.0498(16) . . C912 C Uani -0.1075(4) 0.46868(17) 0.0098(2) 1.000 0.0554(17) . . C913 C Uani -0.0400(3) 0.44365(15) -0.0110(2) 1.000 0.0495(16) . . C914 C Uani -0.1781(4) 0.50349(18) 0.0899(3) 1.000 0.069(2) . . C915 C Uani 0.7321(4) 0.44880(16) 0.2547(2) 1.000 0.0724(19) . . C916 C Uani 0.7066(5) 0.4251(2) 0.3000(3) 1.000 0.101(3) . . C917 C Uani 0.6348(5) 0.3949(2) 0.2883(4) 1.000 0.114(3) . . C918 C Uani 0.5866(6) 0.3869(2) 0.2332(4) 1.000 0.123(3) . . C919 C Uani 0.6107(5) 0.4095(2) 0.1884(3) 1.000 0.098(3) . . C920 C Uani 0.6815(4) 0.43999(16) 0.1989(2) 1.000 0.0727(19) . . C921 C Uani 0.8107(5) 0.4826(2) 0.2654(3) 1.000 0.109(3) . . C922 C Uani 0.2391(3) 0.33610(16) 0.1980(2) 1.000 0.0710(19) . . C923 C Uani 0.2651(4) 0.32265(18) 0.2557(2) 1.000 0.083(3) . . C924 C Uani 0.3239(4) 0.34700(19) 0.2960(2) 1.000 0.078(2) . . C925 C Uani 0.3586(5) 0.3851(2) 0.2801(3) 1.000 0.096(3) . . C926 C Uani 0.3329(5) 0.3987(2) 0.2234(3) 1.000 0.095(3) . . C927 C Uani 0.2743(4) 0.37447(17) 0.1829(2) 1.000 0.069(2) . . C928 C Uani 0.1741(5) 0.3088(2) 0.1530(3) 1.000 0.107(3) . . H1A H Uiso 0.34380 0.75610 0.21030 1.000 0.0500 . . H1B H Uiso 0.36290 0.73010 0.27030 1.000 0.0500 . . H2A H Uiso 0.49210 0.78780 0.22850 1.000 0.0550 . . H2B H Uiso 0.46090 0.78770 0.29120 1.000 0.0550 . . H3A H Uiso 0.61900 0.76720 0.31120 1.000 0.0490 . . H3B H Uiso 0.60890 0.73770 0.25430 1.000 0.0490 . . H4A H Uiso 0.56850 0.51800 0.20010 1.000 0.0420 . . H4B H Uiso 0.62430 0.54850 0.25050 1.000 0.0420 . . H5A H Uiso 0.46700 0.49170 0.25730 1.000 0.0440 . . H5B H Uiso 0.56990 0.49450 0.30080 1.000 0.0440 . . H6A H Uiso 0.46560 0.52090 0.35530 1.000 0.0420 . . H6B H Uiso 0.40180 0.54560 0.30150 1.000 0.0420 . . H10A H Uiso 0.41300 0.82660 0.10170 1.000 0.1040 . . H10B H Uiso 0.29890 0.81540 0.09400 1.000 0.1040 . . H10C H Uiso 0.35920 0.80260 0.04400 1.000 0.1040 . . H10D H Uiso 0.78160 0.70360 0.04480 1.000 0.1070 . . H10E H Uiso 0.87480 0.68920 0.09180 1.000 0.1070 . . H10F H Uiso 0.83460 0.73710 0.09210 1.000 0.1070 . . H20A H Uiso 0.55970 0.83730 0.42120 1.000 0.0920 . . H20B H Uiso 0.67370 0.82550 0.43470 1.000 0.0920 . . H20C H Uiso 0.60480 0.81280 0.48020 1.000 0.0920 . . H20D H Uiso 0.18920 0.71480 0.47620 1.000 0.1060 . . H20E H Uiso 0.10710 0.68960 0.43190 1.000 0.1060 . . H20F H Uiso 0.13710 0.73710 0.41680 1.000 0.1060 . . H30A H Uiso 0.38470 0.44610 0.10320 1.000 0.0820 . . H30B H Uiso 0.46670 0.46570 0.07050 1.000 0.0820 . . H30C H Uiso 0.35500 0.48050 0.05210 1.000 0.0820 . . H30D H Uiso 0.00500 0.56930 0.15450 1.000 0.0910 . . H30E H Uiso -0.02280 0.58330 0.21560 1.000 0.0910 . . H30F H Uiso 0.01140 0.53540 0.20640 1.000 0.0910 . . H40A H Uiso 0.67560 0.46300 0.45180 1.000 0.0910 . . H40B H Uiso 0.58430 0.47520 0.48190 1.000 0.0910 . . H40C H Uiso 0.68820 0.49770 0.50300 1.000 0.0910 . . H40D H Uiso 1.01290 0.60150 0.39220 1.000 0.0900 . . H40E H Uiso 1.03770 0.61400 0.32980 1.000 0.0900 . . H40F H Uiso 1.01660 0.56530 0.34410 1.000 0.0900 . . H50A H Uiso 0.11940 0.70520 0.23930 1.000 0.0890 . . H50B H Uiso 0.17440 0.68670 0.30070 1.000 0.0890 . . H50C H Uiso 0.11380 0.65530 0.25320 1.000 0.0890 . . H50D H Uiso 0.11300 0.63470 -0.04140 1.000 0.1570 . . H50E H Uiso 0.14120 0.67070 -0.08420 1.000 0.1570 . . H50F H Uiso 0.07970 0.68310 -0.03460 1.000 0.1570 . . H60A H Uiso 0.87350 0.72360 0.28610 1.000 0.0850 . . H60B H Uiso 0.82030 0.70100 0.22720 1.000 0.0850 . . H60C H Uiso 0.88020 0.67300 0.27920 1.000 0.0850 . . H60D H Uiso 0.88390 0.63900 0.55500 1.000 0.1180 . . H60E H Uiso 0.84600 0.66060 0.60910 1.000 0.1180 . . H60F H Uiso 0.90620 0.68830 0.56980 1.000 0.1180 . . H70A H Uiso 0.79860 0.57230 0.16730 1.000 0.0670 . . H70B H Uiso 0.81820 0.59730 0.22830 1.000 0.0670 . . H70C H Uiso 0.80520 0.62330 0.16820 1.000 0.0670 . . H70D H Uiso 0.33080 0.55570 -0.01260 1.000 0.1090 . . H70E H Uiso 0.29940 0.58370 -0.07050 1.000 0.1090 . . H70F H Uiso 0.29910 0.60450 -0.00770 1.000 0.1090 . . H80A H Uiso 0.23000 0.56580 0.38740 1.000 0.0820 . . H80B H Uiso 0.19990 0.58330 0.32200 1.000 0.0820 . . H80C H Uiso 0.20380 0.61520 0.37610 1.000 0.0820 . . H80D H Uiso 0.66320 0.55720 0.56780 1.000 0.1320 . . H80E H Uiso 0.71640 0.59070 0.61500 1.000 0.1320 . . H80F H Uiso 0.71780 0.59780 0.54700 1.000 0.1320 . . H102 H Uiso 0.61950 0.67380 0.17770 1.000 0.0490 . . H104 H Uiso 0.67820 0.76080 0.06110 1.000 0.0620 . . H105 H Uiso 0.52450 0.79060 0.05720 1.000 0.0620 . . H202 H Uiso 0.37360 0.67430 0.35540 1.000 0.0460 . . H204 H Uiso 0.29420 0.76570 0.46050 1.000 0.0620 . . H205 H Uiso 0.44280 0.79990 0.46220 1.000 0.0610 . . H302 H Uiso 0.29410 0.59990 0.23020 1.000 0.0420 . . H304 H Uiso 0.11050 0.51010 0.14700 1.000 0.0520 . . H305 H Uiso 0.24050 0.47930 0.11030 1.000 0.0510 . . H402 H Uiso 0.71670 0.61280 0.31080 1.000 0.0410 . . H404 H Uiso 0.92670 0.54250 0.41080 1.000 0.0520 . . H405 H Uiso 0.80650 0.50670 0.45090 1.000 0.0530 . . H502 H Uiso 0.36520 0.67990 0.07440 1.000 0.0560 . . H504 H Uiso 0.07310 0.65890 0.05270 1.000 0.0640 . . H505 H Uiso 0.08320 0.65990 0.15390 1.000 0.0600 . . H602 H Uiso 0.62500 0.68880 0.45420 1.000 0.0480 . . H604 H Uiso 0.91820 0.67500 0.47490 1.000 0.0630 . . H605 H Uiso 0.90980 0.68510 0.37470 1.000 0.0620 . . H702 H Uiso 0.38670 0.59070 0.07950 1.000 0.0450 . . H704 H Uiso 0.61170 0.60190 -0.00800 1.000 0.0460 . . H705 H Uiso 0.72310 0.60340 0.08000 1.000 0.0440 . . H802 H Uiso 0.63130 0.60400 0.46370 1.000 0.0510 . . H804 H Uiso 0.40780 0.61410 0.55260 1.000 0.0630 . . H805 H Uiso 0.29600 0.61010 0.46610 1.000 0.0540 . . H93A H Uiso 0.93010 0.25430 0.40550 0.788(12) 0.2190 . . H93B H Uiso 0.81920 0.27070 0.39440 0.788(12) 0.2190 . . H93C H Uiso 0.90650 0.30290 0.41910 0.788(12) 0.2190 . . H930 H Uiso 1.03330 0.26840 0.33150 0.788(12) 0.1400 . . H931 H Uiso 1.04530 0.28780 0.23840 0.788(12) 0.2420 . . H932 H Uiso 0.91940 0.32270 0.17850 0.788(12) 0.2720 . . H933 H Uiso 0.77530 0.33770 0.21280 0.788(12) 0.1920 . . H934 H Uiso 0.76220 0.31810 0.30640 0.788(12) 0.1410 . . H94A H Uiso 0.80300 0.32800 0.18000 0.212(12) 0.1450 . . H94B H Uiso 0.90430 0.35370 0.19070 0.212(12) 0.1450 . . H94C H Uiso 0.81720 0.36830 0.22290 0.212(12) 0.1450 . . H937 H Uiso 1.02540 0.30460 0.24190 0.212(12) 0.1160 . . H938 H Uiso 1.08040 0.26080 0.32000 0.212(12) 0.1160 . . H939 H Uiso 0.98160 0.24340 0.38650 0.212(12) 0.1160 . . H940 H Uiso 0.82360 0.27050 0.37360 0.212(12) 0.1160 . . H941 H Uiso 0.76640 0.31430 0.29600 0.212(12) 0.1160 . . H90A H Uiso 1.16400 0.43770 0.28150 1.000 0.1430 . . H90B H Uiso 1.19420 0.48000 0.31890 1.000 0.1430 . . H90C H Uiso 1.09900 0.48000 0.26850 1.000 0.1430 . . H902 H Uiso 1.02980 0.47170 0.47170 1.000 0.0600 . . H903 H Uiso 1.12560 0.49340 0.40510 1.000 0.0720 . . H905 H Uiso 1.01000 0.39960 0.29570 1.000 0.0750 . . H906 H Uiso 0.90980 0.37930 0.36070 1.000 0.0640 . . H91A H Uiso -0.17790 0.49850 0.13150 1.000 0.1030 . . H91B H Uiso -0.24400 0.49840 0.06760 1.000 0.1030 . . H91C H Uiso -0.15890 0.53310 0.08410 1.000 0.1030 . . H909 H Uiso 0.08160 0.41240 0.11440 1.000 0.0590 . . H910 H Uiso -0.03660 0.45300 0.14790 1.000 0.0650 . . H912 H Uiso -0.15620 0.48310 -0.01720 1.000 0.0660 . . H913 H Uiso -0.04260 0.44060 -0.05190 1.000 0.0590 . . H92A H Uiso 0.86050 0.47660 0.24160 1.000 0.1640 . . H92B H Uiso 0.84110 0.48260 0.30690 1.000 0.1640 . . H92C H Uiso 0.78140 0.51060 0.25490 1.000 0.1640 . . H916 H Uiso 0.73890 0.43000 0.33910 1.000 0.1210 . . H917 H Uiso 0.61810 0.37890 0.31980 1.000 0.1370 . . H918 H Uiso 0.53680 0.36570 0.22620 1.000 0.1470 . . H919 H Uiso 0.57810 0.40410 0.14960 1.000 0.1180 . . H920 H Uiso 0.69680 0.45580 0.16690 1.000 0.0880 . . H92D H Uiso 0.10760 0.30810 0.16180 1.000 0.1610 . . H92E H Uiso 0.20030 0.27970 0.15420 1.000 0.1610 . . H92F H Uiso 0.17220 0.32090 0.11400 1.000 0.1610 . . H923 H Uiso 0.24150 0.29610 0.26710 1.000 0.1000 . . H924 H Uiso 0.34080 0.33740 0.33530 1.000 0.0930 . . H925 H Uiso 0.40010 0.40210 0.30800 1.000 0.1150 . . H926 H Uiso 0.35630 0.42540 0.21230 1.000 0.1130 . . H927 H Uiso 0.25770 0.38430 0.14370 1.000 0.0830 . . 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 0.0386(2) 0.0296(2) 0.0248(2) -0.0002(1) 0.0102(1) 0.0002(1) P1 0.0471(6) 0.0330(5) 0.0276(5) 0.0035(4) 0.0111(4) 0.0020(4) P2 0.0481(6) 0.0302(5) 0.0285(5) -0.0031(4) 0.0110(4) -0.0002(4) P3 0.0355(5) 0.0329(5) 0.0267(5) -0.0035(4) 0.0088(4) -0.0014(4) P4 0.0370(5) 0.0319(5) 0.0256(5) 0.0013(4) 0.0092(4) 0.0002(4) O3 0.065(2) 0.0443(17) 0.0414(16) 0.0107(13) 0.0103(14) 0.0037(15) O4 0.0496(17) 0.0555(18) 0.0351(15) 0.0093(13) 0.0150(13) 0.0056(14) O5 0.061(2) 0.0418(16) 0.0458(17) -0.0140(13) 0.0115(14) -0.0028(14) O6 0.0492(18) 0.0588(19) 0.0400(16) -0.0044(14) 0.0152(13) -0.0027(14) O7 0.0430(16) 0.0445(16) 0.0453(16) -0.0166(13) 0.0126(13) -0.0034(13) O8 0.0363(15) 0.0511(16) 0.0308(14) -0.0034(12) 0.0109(11) -0.0018(12) O9 0.0472(17) 0.0414(16) 0.0466(17) 0.0123(13) 0.0124(13) 0.0016(13) O10 0.0408(15) 0.0496(16) 0.0356(15) 0.0038(12) 0.0137(12) 0.0046(13) O11 0.060(2) 0.064(2) 0.0521(19) -0.0023(16) 0.0302(16) -0.0062(16) O12 0.097(3) 0.086(3) 0.0332(17) 0.0045(17) 0.0049(17) -0.052(2) O13 0.0534(19) 0.0591(19) 0.0527(19) 0.0019(15) 0.0276(15) 0.0066(15) O14 0.067(2) 0.076(2) 0.0361(16) -0.0069(16) 0.0020(15) 0.0278(18) O15 0.0350(15) 0.069(2) 0.0433(16) -0.0060(15) 0.0120(13) 0.0001(14) O16 0.0490(18) 0.071(2) 0.0286(14) -0.0013(14) 0.0069(13) -0.0054(15) O17 0.0328(15) 0.0630(19) 0.0371(15) 0.0052(13) 0.0086(12) 0.0007(13) O18 0.093(3) 0.081(3) 0.0301(16) -0.0112(16) 0.0059(17) 0.009(2) C1 0.054(3) 0.039(2) 0.032(2) 0.0031(17) 0.0108(18) 0.0074(18) C2 0.067(3) 0.036(2) 0.035(2) 0.0008(17) 0.010(2) 0.0018(19) C3 0.053(2) 0.036(2) 0.035(2) -0.0016(17) 0.0110(18) -0.0047(18) C4 0.037(2) 0.0333(19) 0.035(2) -0.0069(16) 0.0095(16) -0.0003(16) C5 0.040(2) 0.035(2) 0.036(2) -0.0002(16) 0.0084(17) 0.0010(16) C6 0.040(2) 0.0341(19) 0.0330(19) 0.0023(16) 0.0118(16) -0.0027(16) C101 0.050(2) 0.038(2) 0.0283(19) 0.0000(16) 0.0121(17) -0.0064(18) C102 0.057(3) 0.035(2) 0.033(2) 0.0002(16) 0.0154(18) -0.0058(18) C103 0.056(3) 0.050(2) 0.039(2) -0.0077(19) 0.020(2) -0.011(2) C104 0.065(3) 0.055(3) 0.038(2) 0.000(2) 0.020(2) -0.021(2) C105 0.074(3) 0.047(2) 0.033(2) 0.0078(19) 0.009(2) -0.016(2) C106 0.059(3) 0.041(2) 0.031(2) 0.0010(17) 0.0096(18) -0.0064(19) C107 0.110(5) 0.049(3) 0.048(3) 0.016(2) 0.014(3) 0.016(3) C108 0.067(3) 0.091(4) 0.066(3) -0.002(3) 0.038(3) -0.013(3) C201 0.049(2) 0.036(2) 0.0297(19) 0.0008(16) 0.0112(17) 0.0074(17) C202 0.050(2) 0.036(2) 0.0307(19) 0.0008(16) 0.0126(17) 0.0080(18) C203 0.055(3) 0.047(2) 0.034(2) 0.0056(18) 0.0139(19) 0.013(2) C204 0.064(3) 0.057(3) 0.037(2) -0.005(2) 0.014(2) 0.021(2) C205 0.070(3) 0.045(2) 0.037(2) -0.0105(19) 0.009(2) 0.012(2) C206 0.053(3) 0.038(2) 0.033(2) -0.0036(17) 0.0077(18) 0.0066(19) C207 0.093(4) 0.040(2) 0.050(3) -0.016(2) 0.007(3) -0.005(2) C208 0.062(3) 0.084(4) 0.074(4) -0.006(3) 0.035(3) 0.013(3) C301 0.036(2) 0.0346(19) 0.0300(19) 0.0011(15) 0.0088(15) -0.0018(16) C302 0.039(2) 0.039(2) 0.0282(18) 0.0019(16) 0.0102(16) -0.0006(16) C303 0.043(2) 0.051(2) 0.032(2) 0.0050(18) 0.0117(17) 0.0008(19) C304 0.041(2) 0.050(2) 0.039(2) 0.0002(19) 0.0055(18) -0.0104(19) C305 0.052(3) 0.041(2) 0.035(2) -0.0030(17) 0.0088(18) -0.0082(19) C306 0.041(2) 0.039(2) 0.0311(19) -0.0025(16) 0.0094(16) -0.0032(17) C307 0.064(3) 0.050(3) 0.052(3) -0.024(2) 0.016(2) -0.005(2) C308 0.038(2) 0.093(4) 0.050(3) -0.009(3) 0.007(2) -0.001(2) C401 0.037(2) 0.036(2) 0.0299(19) -0.0002(15) 0.0053(15) 0.0019(16) C402 0.040(2) 0.036(2) 0.0265(18) -0.0005(15) 0.0056(15) 0.0017(16) C403 0.041(2) 0.048(2) 0.030(2) -0.0020(17) 0.0088(17) 0.0007(18) C404 0.037(2) 0.056(3) 0.036(2) 0.0037(19) 0.0028(17) 0.0098(19) C405 0.052(3) 0.045(2) 0.036(2) 0.0083(18) 0.0069(18) 0.0063(19) C406 0.043(2) 0.036(2) 0.035(2) 0.0022(16) 0.0092(17) 0.0001(17) C407 0.067(3) 0.053(3) 0.067(3) 0.031(2) 0.024(3) 0.013(2) C408 0.039(2) 0.091(4) 0.049(3) 0.015(3) 0.008(2) -0.001(2) C501 0.046(2) 0.036(2) 0.033(2) 0.0055(16) 0.0073(17) -0.0006(17) C502 0.063(3) 0.042(2) 0.036(2) 0.0045(18) 0.016(2) -0.012(2) C503 0.070(3) 0.052(3) 0.032(2) 0.0072(19) 0.000(2) -0.024(2) C504 0.062(3) 0.048(3) 0.045(3) 0.011(2) -0.005(2) -0.014(2) C505 0.050(3) 0.050(3) 0.049(3) 0.011(2) 0.009(2) -0.001(2) C506 0.049(2) 0.041(2) 0.036(2) 0.0076(17) 0.0104(18) 0.0046(18) C507 0.059(3) 0.073(3) 0.052(3) 0.006(2) 0.023(2) 0.011(3) C508 0.128(6) 0.138(6) 0.037(3) 0.016(3) -0.017(3) -0.085(5) C601 0.045(2) 0.0319(19) 0.036(2) -0.0049(16) 0.0061(17) -0.0002(17) C602 0.047(2) 0.037(2) 0.037(2) -0.0083(17) 0.0095(18) 0.0055(18) C603 0.060(3) 0.046(2) 0.036(2) -0.0087(18) 0.004(2) 0.013(2) C604 0.045(3) 0.060(3) 0.051(3) -0.012(2) 0.002(2) 0.011(2) C605 0.044(2) 0.058(3) 0.054(3) -0.015(2) 0.010(2) 0.000(2) C606 0.048(2) 0.040(2) 0.039(2) -0.0069(17) 0.0096(18) -0.0013(18) C607 0.059(3) 0.061(3) 0.055(3) -0.002(2) 0.026(2) -0.002(2) C608 0.071(4) 0.111(5) 0.048(3) -0.005(3) -0.008(3) 0.035(4) C701 0.043(2) 0.0330(19) 0.0278(18) -0.0044(15) 0.0133(16) 0.0011(16) C702 0.038(2) 0.041(2) 0.034(2) -0.0041(16) 0.0106(16) -0.0007(17) C703 0.049(2) 0.038(2) 0.0285(19) -0.0025(16) 0.0088(17) 0.0018(17) C704 0.051(2) 0.039(2) 0.0290(19) -0.0015(16) 0.0184(17) -0.0008(18) C705 0.039(2) 0.038(2) 0.036(2) -0.0014(16) 0.0148(17) 0.0011(17) C706 0.042(2) 0.0344(19) 0.0305(19) -0.0028(15) 0.0096(16) 0.0002(16) C707 0.035(2) 0.061(3) 0.040(2) -0.001(2) 0.0092(17) 0.0004(19) C708 0.060(3) 0.119(5) 0.037(3) -0.015(3) 0.003(2) -0.019(3) C801 0.046(2) 0.0304(18) 0.0295(19) 0.0029(15) 0.0116(16) 0.0029(16) C802 0.055(3) 0.038(2) 0.034(2) 0.0002(17) 0.0087(18) 0.0006(19) C803 0.067(3) 0.044(2) 0.029(2) -0.0018(18) 0.0078(19) 0.003(2) C804 0.090(4) 0.040(2) 0.033(2) -0.0005(18) 0.027(2) 0.007(2) C805 0.060(3) 0.039(2) 0.043(2) 0.0054(18) 0.027(2) 0.0077(19) C806 0.052(2) 0.033(2) 0.034(2) 0.0054(16) 0.0157(18) 0.0042(17) C807 0.044(3) 0.069(3) 0.055(3) -0.003(2) 0.019(2) -0.003(2) C808 0.111(5) 0.098(5) 0.043(3) -0.011(3) -0.017(3) 0.026(4) C929 0.120(7) 0.085(6) 0.128(7) -0.020(5) 0.009(6) 0.012(5) C930 0.107(7) 0.109(7) 0.128(7) -0.042(6) 0.006(6) 0.014(5) C931 0.197(11) 0.207(12) 0.205(11) -0.022(9) 0.050(9) 0.027(8) C932 0.228(12) 0.252(13) 0.201(12) 0.002(9) 0.042(9) 0.031(9) C933 0.151(9) 0.177(10) 0.153(9) -0.003(8) 0.029(8) 0.013(8) C934 0.094(6) 0.113(7) 0.139(8) -0.029(6) 0.002(6) -0.022(5) C935 0.135(8) 0.123(8) 0.188(9) 0.039(7) 0.050(7) -0.003(6) S1 0.0530(7) 0.0522(6) 0.0392(6) 0.0074(5) 0.0128(5) 0.0075(5) O101 0.059(2) 0.082(3) 0.0509(19) 0.0007(18) 0.0150(16) -0.0108(18) O102 0.073(2) 0.066(2) 0.0410(17) 0.0000(15) 0.0161(16) 0.0098(18) O103 0.081(3) 0.067(2) 0.071(2) 0.0282(19) 0.031(2) 0.021(2) C901 0.047(2) 0.045(2) 0.038(2) 0.0061(18) 0.0063(18) 0.0093(19) C902 0.051(3) 0.053(3) 0.044(2) 0.001(2) 0.006(2) 0.006(2) C903 0.053(3) 0.060(3) 0.068(3) 0.015(3) 0.010(2) 0.001(2) C904 0.061(3) 0.076(4) 0.053(3) 0.024(3) 0.017(2) 0.012(3) C905 0.073(3) 0.078(4) 0.038(2) 0.006(2) 0.013(2) 0.016(3) C906 0.062(3) 0.056(3) 0.042(2) -0.001(2) 0.012(2) 0.001(2) C907 0.080(4) 0.133(6) 0.078(4) 0.048(4) 0.030(4) 0.017(4) S2 0.0477(6) 0.0613(7) 0.0394(6) 0.0004(5) 0.0140(5) 0.0006(5) O104 0.062(2) 0.073(2) 0.0401(17) -0.0038(16) 0.0163(15) 0.0011(17) O105 0.0440(19) 0.111(3) 0.053(2) -0.016(2) 0.0125(16) -0.0063(19) O106 0.098(3) 0.061(2) 0.075(3) 0.0115(19) 0.041(2) 0.012(2) C908 0.045(2) 0.045(2) 0.039(2) 0.0009(18) 0.0117(18) -0.0084(19) C909 0.045(2) 0.058(3) 0.043(2) -0.005(2) 0.0088(19) -0.007(2) C910 0.065(3) 0.059(3) 0.042(2) -0.012(2) 0.016(2) -0.010(2) C911 0.051(3) 0.047(2) 0.055(3) -0.008(2) 0.019(2) -0.012(2) C912 0.053(3) 0.063(3) 0.052(3) 0.008(2) 0.014(2) 0.003(2) C913 0.050(3) 0.062(3) 0.038(2) 0.003(2) 0.012(2) -0.003(2) C914 0.069(4) 0.068(3) 0.074(4) -0.014(3) 0.025(3) -0.005(3) C915 0.094(4) 0.071(3) 0.054(3) 0.001(3) 0.018(3) 0.028(3) C916 0.123(5) 0.118(5) 0.068(4) 0.020(4) 0.034(4) 0.063(5) C917 0.128(6) 0.102(5) 0.129(6) 0.060(5) 0.069(5) 0.041(5) C918 0.129(6) 0.081(5) 0.170(7) 0.021(5) 0.059(6) 0.013(4) C919 0.106(5) 0.084(4) 0.111(5) -0.002(4) 0.035(4) -0.005(4) C920 0.103(4) 0.063(3) 0.056(3) 0.002(3) 0.025(3) -0.002(3) C921 0.123(6) 0.095(5) 0.100(5) -0.027(4) -0.007(4) 0.019(4) C922 0.081(4) 0.069(3) 0.060(3) 0.000(3) 0.005(3) 0.009(3) C923 0.109(5) 0.068(4) 0.069(4) 0.008(3) 0.007(3) 0.018(3) C924 0.087(4) 0.089(4) 0.052(3) -0.007(3) 0.000(3) 0.032(3) C925 0.101(5) 0.123(5) 0.065(4) -0.012(4) 0.017(3) -0.008(4) C926 0.105(5) 0.113(5) 0.066(4) -0.001(4) 0.017(3) -0.025(4) C927 0.075(4) 0.080(4) 0.054(3) 0.005(3) 0.014(3) 0.015(3) C928 0.132(6) 0.095(5) 0.086(5) 0.017(4) -0.005(4) -0.008(4) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1 P1 2.3887(10) . . yes Pd1 P2 2.3963(10) . . yes Pd1 P3 2.3831(10) . . yes Pd1 P4 2.3879(10) . . yes S1 O103 1.446(4) . . yes S1 C901 1.780(4) . . yes S1 O101 1.441(4) . . yes S1 O102 1.456(4) . . yes S2 O106 1.450(4) . . yes S2 C908 1.784(4) . . yes S2 O104 1.444(3) . . yes S2 O105 1.445(3) . . yes P1 C1 1.843(4) . . yes P1 C501 1.827(4) . . yes P1 C101 1.819(4) . . yes P2 C201 1.828(4) . . yes P2 C3 1.836(4) . . yes P2 C601 1.817(4) . . yes P3 C4 1.839(4) . . yes P3 C701 1.816(4) . . yes P3 C301 1.818(4) . . yes P4 C801 1.818(4) . . yes P4 C401 1.814(4) . . yes P4 C6 1.841(4) . . yes O3 C106 1.354(5) . . yes O3 C107 1.434(6) . . yes O4 C507 1.431(6) . . yes O4 C506 1.371(5) . . yes O5 C206 1.362(5) . . yes O5 C207 1.434(5) . . yes O6 C607 1.443(6) . . yes O6 C606 1.372(5) . . yes O7 C306 1.363(5) . . yes O7 C307 1.429(5) . . yes O8 C706 1.371(5) . . yes O8 C707 1.427(5) . . yes O9 C407 1.428(6) . . yes O9 C406 1.367(5) . . yes O10 C806 1.372(5) . . yes O10 C807 1.425(5) . . yes O11 C108 1.426(7) . . yes O11 C103 1.365(6) . . yes O12 C508 1.426(8) . . yes O12 C503 1.372(5) . . yes O13 C208 1.426(7) . . yes O13 C203 1.368(5) . . yes O14 C603 1.377(5) . . yes O14 C608 1.424(7) . . yes O15 C303 1.378(5) . . yes O15 C308 1.423(5) . . yes O16 C703 1.369(5) . . yes O16 C708 1.409(6) . . yes O17 C408 1.421(5) . . yes O17 C403 1.373(5) . . yes O18 C803 1.381(6) . . yes O18 C808 1.399(8) . . yes C1 C2 1.533(6) . . no C2 C3 1.525(6) . . no C4 C5 1.533(6) . . no C5 C6 1.526(6) . . no C101 C102 1.377(6) . . no C1 H1A 0.9900 . . no C1 H1B 0.9900 . . no C101 C106 1.415(6) . . no C102 C103 1.399(6) . . no C2 H2B 0.9900 . . no C2 H2A 0.9900 . . no C103 C104 1.374(6) . . no C3 H3A 0.9900 . . no C3 H3B 0.9900 . . no C4 H4A 0.9900 . . no C4 H4B 0.9900 . . no C104 C105 1.379(8) . . no C5 H5B 0.9900 . . no C105 C106 1.394(7) . . no C5 H5A 0.9900 . . no C6 H6B 0.9900 . . no C6 H6A 0.9900 . . no C201 C202 1.373(6) . . no C201 C206 1.409(6) . . no C202 C203 1.403(6) . . no C102 H102 0.9500 . . no C203 C204 1.380(6) . . no C204 C205 1.379(8) . . no C104 H104 0.9500 . . no C105 H105 0.9500 . . no C205 C206 1.385(7) . . no C107 H10A 0.9800 . . no C107 H10B 0.9800 . . no C107 H10C 0.9800 . . no C108 H10F 0.9800 . . no C108 H10D 0.9800 . . no C108 H10E 0.9800 . . no C301 C306 1.418(5) . . no C301 C302 1.386(6) . . no C302 C303 1.392(6) . . no C202 H202 0.9500 . . no C303 C304 1.383(6) . . no C304 C305 1.393(6) . . no C204 H204 0.9500 . . no C305 C306 1.377(6) . . no C205 H205 0.9500 . . no C207 H20B 0.9800 . . no C207 H20C 0.9800 . . no C207 H20A 0.9800 . . no C208 H20F 0.9800 . . no C208 H20E 0.9800 . . no C208 H20D 0.9800 . . no C401 C406 1.406(5) . . no C401 C402 1.392(6) . . no C302 H302 0.9500 . . no C402 C403 1.381(6) . . no C403 C404 1.383(6) . . no C404 C405 1.391(6) . . no C304 H304 0.9500 . . no C405 C406 1.371(6) . . no C305 H305 0.9500 . . no C307 H30C 0.9800 . . no C307 H30A 0.9800 . . no C307 H30B 0.9800 . . no C308 H30E 0.9800 . . no C308 H30D 0.9800 . . no C308 H30F 0.9800 . . no C501 C502 1.387(6) . . no C501 C506 1.405(6) . . no C502 C503 1.392(7) . . no C402 H402 0.9500 . . no C503 C504 1.383(8) . . no C404 H404 0.9500 . . no C504 C505 1.386(6) . . no C405 H405 0.9500 . . no C505 C506 1.387(6) . . no C407 H40A 0.9800 . . no C407 H40B 0.9800 . . no C407 H40C 0.9800 . . no C408 H40D 0.9800 . . no C408 H40E 0.9800 . . no C408 H40F 0.9800 . . no C601 C606 1.408(6) . . no C601 C602 1.393(6) . . no C502 H502 0.9500 . . no C602 C603 1.380(7) . . no C603 C604 1.379(7) . . no C504 H504 0.9500 . . no C604 C605 1.388(6) . . no C605 C606 1.373(6) . . no C505 H505 0.9500 . . no C507 H50A 0.9800 . . no C507 H50C 0.9800 . . no C507 H50B 0.9800 . . no C508 H50E 0.9800 . . no C508 H50F 0.9800 . . no C508 H50D 0.9800 . . no C701 C702 1.395(6) . . no C701 C706 1.404(6) . . no C702 C703 1.393(6) . . no C602 H602 0.9500 . . no C703 C704 1.376(6) . . no C704 C705 1.385(6) . . no C604 H604 0.9500 . . no C705 C706 1.389(6) . . no C605 H605 0.9500 . . no C607 H60A 0.9800 . . no C607 H60C 0.9800 . . no C607 H60B 0.9800 . . no C608 H60E 0.9800 . . no C608 H60F 0.9800 . . no C608 H60D 0.9800 . . no C801 C806 1.402(6) . . no C801 C802 1.391(6) . . no C702 H702 0.9500 . . no C802 C803 1.389(6) . . no C803 C804 1.378(8) . . no C704 H704 0.9500 . . no C804 C805 1.369(7) . . no C805 C806 1.379(6) . . no C705 H705 0.9500 . . no C707 H70B 0.9800 . . no C707 H70A 0.9800 . . no C707 H70C 0.9800 . . no C708 H70F 0.9800 . . no C708 H70D 0.9800 . . no C708 H70E 0.9800 . . no C802 H802 0.9500 . . no C804 H804 0.9500 . . no C805 H805 0.9500 . . no C807 H80A 0.9800 . . no C807 H80B 0.9800 . . no C807 H80C 0.9800 . . no C808 H80E 0.9800 . . no C808 H80D 0.9800 . . no C808 H80F 0.9800 . . no C929 C930 1.396(13) . . no C929 C934 1.388(13) . . no C929 C935 1.532(15) . . no C930 C931 1.355(18) . . no C931 C932 1.36(2) . . no C932 C933 1.37(2) . . no C933 C934 1.370(16) . . no C936 C937 1.39(3) . . no C936 C941 1.39(3) . . no C936 C942 1.52(3) . . no C937 C938 1.36(4) . . no C938 C939 1.36(4) . . no C939 C940 1.37(4) . . no C940 C941 1.36(4) . . no C930 H930 0.9500 . . no C931 H931 0.9500 . . no C932 H932 0.9500 . . no C933 H933 0.9500 . . no C934 H934 0.9500 . . no C935 H93C 0.9800 . . no C935 H93B 0.9800 . . no C935 H93A 0.9800 . . no C937 H937 0.9500 . . no C938 H938 0.9500 . . no C939 H939 0.9500 . . no C940 H940 0.9500 . . no C941 H941 0.9500 . . no C942 H94B 0.9800 . . no C942 H94C 0.9800 . . no C942 H94A 0.9800 . . no C901 C906 1.379(6) . . no C901 C902 1.389(6) . . no C902 C903 1.379(7) . . no C903 C904 1.390(7) . . no C904 C907 1.518(9) . . no C904 C905 1.376(8) . . no C905 C906 1.383(7) . . no C902 H902 0.9500 . . no C903 H903 0.9500 . . no C905 H905 0.9500 . . no C906 H906 0.9500 . . no C907 H90B 0.9800 . . no C907 H90C 0.9800 . . no C907 H90A 0.9800 . . no C908 C909 1.380(6) . . no C908 C913 1.382(6) . . no C909 C910 1.378(7) . . no C910 C911 1.375(7) . . no C911 C912 1.383(6) . . no C911 C914 1.514(7) . . no C912 C913 1.375(7) . . no C909 H909 0.9500 . . no C910 H910 0.9500 . . no C912 H912 0.9500 . . no C913 H913 0.9500 . . no C914 H91A 0.9800 . . no C914 H91B 0.9800 . . no C914 H91C 0.9800 . . no C915 C916 1.387(8) . . no C915 C920 1.388(7) . . no C915 C921 1.509(9) . . no C916 C917 1.366(10) . . no C917 C918 1.358(13) . . no C918 C919 1.351(11) . . no C919 C920 1.361(9) . . no C916 H916 0.9500 . . no C917 H917 0.9500 . . no C918 H918 0.9500 . . no C919 H919 0.9500 . . no C920 H920 0.9500 . . no C921 H92A 0.9800 . . no C921 H92B 0.9800 . . no C921 H92C 0.9800 . . no C922 C923 1.391(7) . . no C922 C927 1.367(7) . . no C922 C928 1.517(8) . . no C923 C924 1.361(7) . . no C924 C925 1.363(9) . . no C925 C926 1.371(10) . . no C926 C927 1.360(8) . . no C923 H923 0.9500 . . no C924 H924 0.9500 . . no C925 H925 0.9500 . . no C926 H926 0.9500 . . no C927 H927 0.9500 . . no C928 H92D 0.9800 . . no C928 H92E 0.9800 . . no C928 H92F 0.9800 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Pd1 P2 86.26(3) . . . yes P1 Pd1 P3 95.28(3) . . . yes P1 Pd1 P4 167.39(4) . . . yes P2 Pd1 P3 166.44(4) . . . yes P2 Pd1 P4 95.26(3) . . . yes P3 Pd1 P4 86.18(3) . . . yes O101 S1 O102 112.9(2) . . . yes O101 S1 O103 113.5(2) . . . yes O101 S1 C901 106.0(2) . . . yes O102 S1 O103 112.5(2) . . . yes O102 S1 C901 106.2(2) . . . yes O103 S1 C901 105.0(2) . . . yes O104 S2 O106 112.2(2) . . . yes O104 S2 C908 106.5(2) . . . yes O106 S2 C908 104.7(2) . . . yes O105 S2 O106 113.2(2) . . . yes O105 S2 C908 105.3(2) . . . yes O104 S2 O105 114.0(2) . . . yes Pd1 P1 C1 109.19(13) . . . yes C101 P1 C501 105.36(18) . . . yes Pd1 P1 C101 116.98(14) . . . yes Pd1 P1 C501 116.99(13) . . . yes C1 P1 C501 102.36(19) . . . yes C1 P1 C101 104.30(19) . . . yes Pd1 P2 C601 115.04(13) . . . yes C3 P2 C201 103.16(18) . . . yes Pd1 P2 C201 117.04(13) . . . yes C3 P2 C601 104.25(19) . . . yes C201 P2 C601 105.72(18) . . . yes Pd1 P2 C3 110.27(14) . . . yes C4 P3 C701 103.46(18) . . . yes C4 P3 C301 103.77(18) . . . yes Pd1 P3 C4 110.16(13) . . . yes C301 P3 C701 105.43(18) . . . yes Pd1 P3 C701 114.90(13) . . . yes Pd1 P3 C301 117.66(13) . . . yes Pd1 P4 C801 115.53(13) . . . yes C6 P4 C801 102.94(18) . . . yes C6 P4 C401 104.79(18) . . . yes C401 P4 C801 104.93(18) . . . yes Pd1 P4 C6 109.86(13) . . . yes Pd1 P4 C401 117.35(13) . . . yes C106 O3 C107 117.3(4) . . . yes C506 O4 C507 116.7(3) . . . yes C206 O5 C207 118.0(3) . . . yes C606 O6 C607 116.9(3) . . . yes C306 O7 C307 117.6(3) . . . yes C706 O8 C707 116.9(3) . . . yes C406 O9 C407 117.0(3) . . . yes C806 O10 C807 116.5(3) . . . yes C103 O11 C108 117.9(4) . . . yes C503 O12 C508 117.5(5) . . . yes C203 O13 C208 117.4(4) . . . yes C603 O14 C608 116.7(4) . . . yes C303 O15 C308 117.1(4) . . . yes C703 O16 C708 117.3(3) . . . yes C403 O17 C408 117.3(3) . . . yes C803 O18 C808 116.6(4) . . . yes P1 C1 C2 113.1(3) . . . yes C1 C2 C3 115.7(4) . . . no P2 C3 C2 113.2(3) . . . yes P3 C4 C5 113.4(3) . . . yes C4 C5 C6 115.3(3) . . . no P4 C6 C5 113.5(3) . . . yes C2 C1 H1A 109.00 . . . no H1A C1 H1B 108.00 . . . no C2 C1 H1B 109.00 . . . no P1 C1 H1B 109.00 . . . no P1 C1 H1A 109.00 . . . no P1 C101 C106 121.3(3) . . . yes C102 C101 C106 119.3(4) . . . no P1 C101 C102 119.2(3) . . . yes C3 C2 H2B 108.00 . . . no H2A C2 H2B 107.00 . . . no C1 C2 H2B 108.00 . . . no C3 C2 H2A 108.00 . . . no C1 C2 H2A 108.00 . . . no C101 C102 C103 121.5(4) . . . no O11 C103 C102 116.2(4) . . . yes O11 C103 C104 125.0(4) . . . yes C2 C3 H3A 109.00 . . . no P2 C3 H3A 109.00 . . . no P2 C3 H3B 109.00 . . . no H3A C3 H3B 108.00 . . . no C102 C103 C104 118.8(4) . . . no C2 C3 H3B 109.00 . . . no C5 C4 H4B 109.00 . . . no P3 C4 H4A 109.00 . . . no C103 C104 C105 120.8(5) . . . no P3 C4 H4B 109.00 . . . no C5 C4 H4A 109.00 . . . no H4A C4 H4B 108.00 . . . no H5A C5 H5B 108.00 . . . no C6 C5 H5A 108.00 . . . no C4 C5 H5A 108.00 . . . no C6 C5 H5B 108.00 . . . no C104 C105 C106 121.1(4) . . . no C4 C5 H5B 108.00 . . . no P4 C6 H6B 109.00 . . . no C5 C6 H6A 109.00 . . . no P4 C6 H6A 109.00 . . . no C101 C106 C105 118.5(4) . . . no C5 C6 H6B 109.00 . . . no O3 C106 C101 117.1(4) . . . yes O3 C106 C105 124.4(4) . . . yes H6A C6 H6B 108.00 . . . no P2 C201 C202 119.0(3) . . . yes P2 C201 C206 121.0(3) . . . yes C202 C201 C206 119.6(4) . . . no C103 C102 H102 119.00 . . . no C201 C202 C203 121.0(4) . . . no C101 C102 H102 119.00 . . . no C202 C203 C204 118.9(4) . . . no O13 C203 C204 125.4(4) . . . yes O13 C203 C202 115.7(4) . . . yes C103 C104 H104 120.00 . . . no C105 C104 H104 120.00 . . . no C203 C204 C205 120.5(5) . . . no C204 C205 C206 120.9(4) . . . no C104 C105 H105 120.00 . . . no C106 C105 H105 119.00 . . . no C201 C206 C205 119.1(4) . . . no O5 C206 C201 116.8(4) . . . yes O5 C206 C205 124.1(4) . . . yes H10A C107 H10C 109.00 . . . no H10A C107 H10B 109.00 . . . no O3 C107 H10C 109.00 . . . no O3 C107 H10A 110.00 . . . no H10B C107 H10C 109.00 . . . no O3 C107 H10B 110.00 . . . no O11 C108 H10D 109.00 . . . no H10D C108 H10F 110.00 . . . no O11 C108 H10E 109.00 . . . no H10E C108 H10F 109.00 . . . no H10D C108 H10E 110.00 . . . no O11 C108 H10F 109.00 . . . no C302 C301 C306 119.1(4) . . . no P3 C301 C306 121.6(3) . . . yes P3 C301 C302 119.3(3) . . . yes C201 C202 H202 119.00 . . . no C301 C302 C303 120.6(4) . . . no C203 C202 H202 120.00 . . . no O15 C303 C302 115.4(4) . . . yes C302 C303 C304 120.0(4) . . . no O15 C303 C304 124.6(4) . . . yes C303 C304 C305 119.9(4) . . . no C203 C204 H204 120.00 . . . no C205 C204 H204 120.00 . . . no C206 C205 H205 120.00 . . . no C204 C205 H205 120.00 . . . no C304 C305 C306 120.6(4) . . . no O7 C306 C305 123.8(4) . . . yes C301 C306 C305 119.8(4) . . . no O7 C306 C301 116.5(4) . . . yes O5 C207 H20C 110.00 . . . no O5 C207 H20B 110.00 . . . no H20B C207 H20C 109.00 . . . no H20A C207 H20C 109.00 . . . no H20A C207 H20B 109.00 . . . no O5 C207 H20A 109.00 . . . no O13 C208 H20D 110.00 . . . no H20E C208 H20F 110.00 . . . no O13 C208 H20E 109.00 . . . no O13 C208 H20F 109.00 . . . no H20D C208 H20E 109.00 . . . no H20D C208 H20F 109.00 . . . no P4 C401 C406 121.7(3) . . . yes C402 C401 C406 118.9(4) . . . no P4 C401 C402 119.4(3) . . . yes C303 C302 H302 120.00 . . . no C301 C302 H302 120.00 . . . no C401 C402 C403 120.8(4) . . . no C402 C403 C404 119.9(4) . . . no O17 C403 C402 116.6(4) . . . yes O17 C403 C404 123.5(4) . . . yes C305 C304 H304 120.00 . . . no C403 C404 C405 119.8(4) . . . no C303 C304 H304 120.00 . . . no C304 C305 H305 120.00 . . . no C404 C405 C406 120.7(4) . . . no C306 C305 H305 120.00 . . . no O9 C406 C405 124.0(4) . . . yes O9 C406 C401 116.0(4) . . . yes C401 C406 C405 120.0(4) . . . no O7 C307 H30B 109.00 . . . no H30B C307 H30C 109.00 . . . no O7 C307 H30C 109.00 . . . no O7 C307 H30A 110.00 . . . no H30A C307 H30C 110.00 . . . no H30A C307 H30B 109.00 . . . no O15 C308 H30F 109.00 . . . no H30D C308 H30E 109.00 . . . no H30D C308 H30F 109.00 . . . no H30E C308 H30F 109.00 . . . no O15 C308 H30E 109.00 . . . no O15 C308 H30D 109.00 . . . no C502 C501 C506 118.9(4) . . . no P1 C501 C502 120.9(4) . . . yes P1 C501 C506 120.0(3) . . . yes C403 C402 H402 120.00 . . . no C401 C402 H402 120.00 . . . no C501 C502 C503 120.8(5) . . . no O12 C503 C502 114.7(5) . . . yes O12 C503 C504 125.1(5) . . . yes C502 C503 C504 120.2(4) . . . no C403 C404 H404 120.00 . . . no C503 C504 C505 119.5(5) . . . no C405 C404 H404 120.00 . . . no C406 C405 H405 120.00 . . . no C504 C505 C506 120.8(4) . . . no C404 C405 H405 120.00 . . . no O4 C506 C501 115.6(4) . . . yes O4 C506 C505 124.6(4) . . . yes C501 C506 C505 119.8(4) . . . no O9 C407 H40C 110.00 . . . no H40A C407 H40B 110.00 . . . no O9 C407 H40B 109.00 . . . no O9 C407 H40A 110.00 . . . no H40B C407 H40C 109.00 . . . no H40A C407 H40C 109.00 . . . no O17 C408 H40D 109.00 . . . no H40D C408 H40E 110.00 . . . no O17 C408 H40F 109.00 . . . no H40E C408 H40F 109.00 . . . no H40D C408 H40F 109.00 . . . no O17 C408 H40E 109.00 . . . no C602 C601 C606 118.8(4) . . . no P2 C601 C606 121.0(3) . . . yes P2 C601 C602 120.3(3) . . . yes C503 C502 H502 120.00 . . . no C601 C602 C603 120.7(4) . . . no C501 C502 H502 120.00 . . . no O14 C603 C602 115.2(5) . . . yes C602 C603 C604 120.3(4) . . . no O14 C603 C604 124.5(5) . . . yes C603 C604 C605 119.6(4) . . . no C505 C504 H504 120.00 . . . no C503 C504 H504 120.00 . . . no C506 C505 H505 120.00 . . . no C604 C605 C606 120.9(4) . . . no C504 C505 H505 120.00 . . . no O6 C606 C601 115.7(4) . . . yes O6 C606 C605 124.5(4) . . . yes C601 C606 C605 119.8(4) . . . no O4 C507 H50C 109.00 . . . no O4 C507 H50A 109.00 . . . no O4 C507 H50B 109.00 . . . no H50A C507 H50C 109.00 . . . no H50B C507 H50C 109.00 . . . no H50A C507 H50B 110.00 . . . no O12 C508 H50E 109.00 . . . no O12 C508 H50F 109.00 . . . no O12 C508 H50D 109.00 . . . no H50E C508 H50F 110.00 . . . no H50D C508 H50E 109.00 . . . no H50D C508 H50F 110.00 . . . no C702 C701 C706 119.3(4) . . . no P3 C701 C702 121.8(3) . . . yes P3 C701 C706 118.8(3) . . . yes C601 C602 H602 120.00 . . . no C603 C602 H602 120.00 . . . no C701 C702 C703 119.9(4) . . . no O16 C703 C702 124.0(4) . . . yes C702 C703 C704 120.0(4) . . . no O16 C703 C704 116.0(3) . . . yes C703 C704 C705 120.9(4) . . . no C605 C604 H604 120.00 . . . no C603 C604 H604 120.00 . . . no C704 C705 C706 119.5(4) . . . no C606 C605 H605 119.00 . . . no C604 C605 H605 120.00 . . . no O8 C706 C701 116.1(3) . . . yes O8 C706 C705 123.7(4) . . . yes C701 C706 C705 120.2(4) . . . no O6 C607 H60B 109.00 . . . no H60A C607 H60C 109.00 . . . no O6 C607 H60A 109.00 . . . no H60B C607 H60C 110.00 . . . no H60A C607 H60B 110.00 . . . no O6 C607 H60C 109.00 . . . no H60D C608 H60F 109.00 . . . no H60E C608 H60F 110.00 . . . no H60D C608 H60E 109.00 . . . no O14 C608 H60D 109.00 . . . no O14 C608 H60F 110.00 . . . no O14 C608 H60E 109.00 . . . no P4 C801 C806 119.4(3) . . . yes C802 C801 C806 119.0(4) . . . no P4 C801 C802 121.4(3) . . . yes C701 C702 H702 120.00 . . . no C801 C802 C803 120.0(4) . . . no C703 C702 H702 120.00 . . . no C802 C803 C804 120.0(4) . . . no O18 C803 C802 122.6(5) . . . yes O18 C803 C804 117.5(4) . . . yes C803 C804 C805 120.7(4) . . . no C703 C704 H704 119.00 . . . no C705 C704 H704 120.00 . . . no C804 C805 C806 120.2(5) . . . no C706 C705 H705 120.00 . . . no C704 C705 H705 120.00 . . . no O10 C806 C801 115.9(3) . . . yes C801 C806 C805 120.2(4) . . . no O10 C806 C805 123.9(4) . . . yes O8 C707 H70A 109.00 . . . no H70A C707 H70C 110.00 . . . no H70B C707 H70C 109.00 . . . no O8 C707 H70C 109.00 . . . no H70A C707 H70B 110.00 . . . no O8 C707 H70B 109.00 . . . no O16 C708 H70F 109.00 . . . no H70D C708 H70E 109.00 . . . no O16 C708 H70D 109.00 . . . no O16 C708 H70E 110.00 . . . no H70E C708 H70F 110.00 . . . no H70D C708 H70F 109.00 . . . no C801 C802 H802 120.00 . . . no C803 C802 H802 120.00 . . . no C805 C804 H804 120.00 . . . no C803 C804 H804 120.00 . . . no C806 C805 H805 120.00 . . . no C804 C805 H805 120.00 . . . no H80A C807 H80C 109.00 . . . no H80B C807 H80C 110.00 . . . no H80A C807 H80B 109.00 . . . no O10 C807 H80B 109.00 . . . no O10 C807 H80C 109.00 . . . no O10 C807 H80A 109.00 . . . no O18 C808 H80F 109.00 . . . no O18 C808 H80D 110.00 . . . no O18 C808 H80E 109.00 . . . no H80D C808 H80F 109.00 . . . no H80E C808 H80F 109.00 . . . no H80D C808 H80E 109.00 . . . no C930 C929 C935 121.5(9) . . . no C934 C929 C935 123.0(9) . . . no C930 C929 C934 115.5(9) . . . no C929 C930 C931 121.0(10) . . . no C930 C931 C932 121.9(13) . . . no C931 C932 C933 119.3(13) . . . no C932 C933 C934 118.8(12) . . . no C929 C934 C933 123.6(10) . . . no C941 C936 C942 121(2) . . . no C937 C936 C942 122(2) . . . no C937 C936 C941 117(2) . . . no C936 C937 C938 121(2) . . . no C937 C938 C939 122(2) . . . no C938 C939 C940 119(2) . . . no C939 C940 C941 120(2) . . . no C936 C941 C940 122(2) . . . no C931 C930 H930 120.00 . . . no C929 C930 H930 119.00 . . . no C930 C931 H931 119.00 . . . no C932 C931 H931 119.00 . . . no C931 C932 H932 120.00 . . . no C933 C932 H932 120.00 . . . no C934 C933 H933 121.00 . . . no C932 C933 H933 121.00 . . . no C933 C934 H934 118.00 . . . no C929 C934 H934 118.00 . . . no C929 C935 H93B 109.00 . . . no C929 C935 H93A 109.00 . . . no H93A C935 H93B 109.00 . . . no H93A C935 H93C 110.00 . . . no C929 C935 H93C 109.00 . . . no H93B C935 H93C 110.00 . . . no C936 C937 H937 120.00 . . . no C938 C937 H937 120.00 . . . no C937 C938 H938 119.00 . . . no C939 C938 H938 119.00 . . . no C940 C939 H939 121.00 . . . no C938 C939 H939 121.00 . . . no C939 C940 H940 120.00 . . . no C941 C940 H940 120.00 . . . no C940 C941 H941 119.00 . . . no C936 C941 H941 119.00 . . . no C936 C942 H94A 110.00 . . . no C936 C942 H94C 109.00 . . . no H94B C942 H94C 109.00 . . . no C936 C942 H94B 110.00 . . . no H94A C942 H94B 109.00 . . . no H94A C942 H94C 109.00 . . . no S1 C901 C906 120.1(4) . . . yes S1 C901 C902 121.2(3) . . . yes C902 C901 C906 118.7(4) . . . no C901 C902 C903 120.9(4) . . . no C902 C903 C904 120.4(5) . . . no C905 C904 C907 120.8(5) . . . no C903 C904 C905 118.4(5) . . . no C903 C904 C907 120.8(6) . . . no C904 C905 C906 121.4(5) . . . no C901 C906 C905 120.2(5) . . . no C901 C902 H902 120.00 . . . no C903 C902 H902 120.00 . . . no C904 C903 H903 120.00 . . . no C902 C903 H903 120.00 . . . no C904 C905 H905 119.00 . . . no C906 C905 H905 119.00 . . . no C901 C906 H906 120.00 . . . no C905 C906 H906 120.00 . . . no H90B C907 H90C 109.00 . . . no C904 C907 H90A 110.00 . . . no C904 C907 H90B 109.00 . . . no C904 C907 H90C 109.00 . . . no H90A C907 H90B 109.00 . . . no H90A C907 H90C 110.00 . . . no S2 C908 C909 119.8(3) . . . yes S2 C908 C913 120.6(3) . . . yes C909 C908 C913 119.7(4) . . . no C908 C909 C910 119.9(4) . . . no C909 C910 C911 121.3(4) . . . no C910 C911 C912 118.0(4) . . . no C910 C911 C914 122.2(5) . . . no C912 C911 C914 119.8(5) . . . no C911 C912 C913 121.7(5) . . . no C908 C913 C912 119.4(4) . . . no C908 C909 H909 120.00 . . . no C910 C909 H909 120.00 . . . no C909 C910 H910 119.00 . . . no C911 C910 H910 119.00 . . . no C911 C912 H912 119.00 . . . no C913 C912 H912 119.00 . . . no C908 C913 H913 120.00 . . . no C912 C913 H913 120.00 . . . no C911 C914 H91A 109.00 . . . no C911 C914 H91B 109.00 . . . no C911 C914 H91C 110.00 . . . no H91A C914 H91B 109.00 . . . no H91A C914 H91C 110.00 . . . no H91B C914 H91C 109.00 . . . no C916 C915 C920 116.7(5) . . . no C916 C915 C921 121.8(5) . . . no C920 C915 C921 121.5(5) . . . no C915 C916 C917 119.8(7) . . . no C916 C917 C918 122.2(7) . . . no C917 C918 C919 118.9(7) . . . no C918 C919 C920 120.1(6) . . . no C915 C920 C919 122.3(5) . . . no C915 C916 H916 120.00 . . . no C917 C916 H916 120.00 . . . no C916 C917 H917 119.00 . . . no C918 C917 H917 119.00 . . . no C917 C918 H918 121.00 . . . no C919 C918 H918 120.00 . . . no C918 C919 H919 120.00 . . . no C920 C919 H919 120.00 . . . no C915 C920 H920 119.00 . . . no C919 C920 H920 119.00 . . . no C915 C921 H92A 110.00 . . . no C915 C921 H92B 109.00 . . . no C915 C921 H92C 109.00 . . . no H92A C921 H92B 110.00 . . . no H92A C921 H92C 110.00 . . . no H92B C921 H92C 109.00 . . . no C923 C922 C927 118.2(4) . . . no C923 C922 C928 120.9(5) . . . no C927 C922 C928 120.9(5) . . . no C922 C923 C924 120.9(5) . . . no C923 C924 C925 120.1(5) . . . no C924 C925 C926 119.3(6) . . . no C925 C926 C927 120.8(6) . . . no C922 C927 C926 120.6(5) . . . no C922 C923 H923 120.00 . . . no C924 C923 H923 120.00 . . . no C923 C924 H924 120.00 . . . no C925 C924 H924 120.00 . . . no C924 C925 H925 120.00 . . . no C926 C925 H925 120.00 . . . no C925 C926 H926 120.00 . . . no C927 C926 H926 120.00 . . . no C922 C927 H927 120.00 . . . no C926 C927 H927 120.00 . . . no C922 C928 H92D 109.00 . . . no C922 C928 H92E 109.00 . . . no C922 C928 H92F 110.00 . . . no H92D C928 H92E 109.00 . . . no H92D C928 H92F 109.00 . . . no H92E C928 H92F 110.00 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P2 Pd1 P1 C1 -31.51(15) . . . . no P2 Pd1 P1 C101 86.56(15) . . . . no P2 Pd1 P1 C501 -147.08(15) . . . . no P3 Pd1 P1 C1 162.00(15) . . . . no P3 Pd1 P1 C101 -79.92(15) . . . . no P3 Pd1 P1 C501 46.43(15) . . . . no P1 Pd1 P2 C3 -28.26(15) . . . . no P1 Pd1 P2 C201 89.19(15) . . . . no P1 Pd1 P2 C601 -145.78(15) . . . . no P4 Pd1 P2 C3 164.30(15) . . . . no P4 Pd1 P2 C201 -78.25(15) . . . . no P4 Pd1 P2 C601 46.79(15) . . . . no P1 Pd1 P3 C4 163.66(14) . . . . no P1 Pd1 P3 C301 -77.75(14) . . . . no P1 Pd1 P3 C701 47.32(15) . . . . no P4 Pd1 P3 C4 -28.91(14) . . . . no P4 Pd1 P3 C301 89.68(14) . . . . no P4 Pd1 P3 C701 -145.25(15) . . . . no P2 Pd1 P4 C6 162.81(14) . . . . no P2 Pd1 P4 C401 -77.70(14) . . . . no P2 Pd1 P4 C801 46.94(15) . . . . no P3 Pd1 P4 C6 -30.72(14) . . . . no P3 Pd1 P4 C401 88.78(14) . . . . no P3 Pd1 P4 C801 -146.59(15) . . . . no O102 S1 C901 C906 -160.7(4) . . . . no O103 S1 C901 C906 80.0(4) . . . . no O103 S1 C901 C902 -98.6(4) . . . . no O101 S1 C901 C902 141.0(4) . . . . no O102 S1 C901 C902 20.7(4) . . . . no O101 S1 C901 C906 -40.4(4) . . . . no O106 S2 C908 C913 -116.6(4) . . . . no O104 S2 C908 C913 2.4(4) . . . . no O105 S2 C908 C913 123.8(4) . . . . no O105 S2 C908 C909 -55.9(4) . . . . no O106 S2 C908 C909 63.7(4) . . . . no O104 S2 C908 C909 -177.3(4) . . . . no C501 P1 C1 C2 -156.3(3) . . . . no Pd1 P1 C501 C506 66.3(4) . . . . no Pd1 P1 C1 C2 79.1(3) . . . . no C101 P1 C1 C2 -46.7(3) . . . . no Pd1 P1 C501 C502 -119.6(3) . . . . no C501 P1 C101 C106 58.5(4) . . . . no C1 P1 C501 C502 121.1(4) . . . . no C1 P1 C501 C506 -53.0(4) . . . . no C101 P1 C501 C502 12.3(4) . . . . no C101 P1 C501 C506 -161.8(3) . . . . no C1 P1 C101 C102 125.9(3) . . . . no C1 P1 C101 C106 -48.9(4) . . . . no C501 P1 C101 C102 -126.7(3) . . . . no Pd1 P1 C101 C106 -169.6(3) . . . . no Pd1 P1 C101 C102 5.2(4) . . . . no C3 P2 C601 C602 129.0(3) . . . . no Pd1 P2 C601 C606 70.4(3) . . . . no Pd1 P2 C3 C2 77.4(3) . . . . no C201 P2 C3 C2 -48.4(3) . . . . no C601 P2 C3 C2 -158.6(3) . . . . no Pd1 P2 C601 C602 -110.1(3) . . . . no C601 P2 C201 C206 59.3(4) . . . . no C3 P2 C601 C606 -50.5(4) . . . . no C201 P2 C601 C602 20.6(4) . . . . no C201 P2 C601 C606 -158.9(3) . . . . no Pd1 P2 C201 C206 -171.2(3) . . . . no C3 P2 C201 C202 122.2(3) . . . . no C3 P2 C201 C206 -49.9(4) . . . . no C601 P2 C201 C202 -128.6(3) . . . . no Pd1 P2 C201 C202 1.0(4) . . . . no C4 P3 C701 C702 124.4(3) . . . . no C4 P3 C701 C706 -50.9(3) . . . . no Pd1 P3 C4 C5 78.1(3) . . . . no C301 P3 C4 C5 -48.8(3) . . . . no C701 P3 C4 C5 -158.7(3) . . . . no Pd1 P3 C301 C302 1.5(4) . . . . no Pd1 P3 C701 C706 69.2(3) . . . . no Pd1 P3 C701 C702 -115.5(3) . . . . no C301 P3 C701 C702 15.8(4) . . . . no C301 P3 C701 C706 -159.5(3) . . . . no Pd1 P3 C301 C306 -174.6(3) . . . . no C4 P3 C301 C302 123.4(3) . . . . no C4 P3 C301 C306 -52.7(3) . . . . no C701 P3 C301 C302 -128.1(3) . . . . no C701 P3 C301 C306 55.8(3) . . . . no C6 P4 C801 C806 -52.5(3) . . . . no C401 P4 C801 C802 12.1(4) . . . . no Pd1 P4 C6 C5 78.4(3) . . . . no C401 P4 C6 C5 -48.5(3) . . . . no C801 P4 C6 C5 -158.0(3) . . . . no Pd1 P4 C401 C402 3.5(4) . . . . no Pd1 P4 C401 C406 -175.7(3) . . . . no C6 P4 C801 C802 121.5(3) . . . . no Pd1 P4 C801 C806 67.2(3) . . . . no C401 P4 C801 C806 -161.9(3) . . . . no C6 P4 C401 C402 125.6(3) . . . . no C6 P4 C401 C406 -53.5(4) . . . . no C801 P4 C401 C402 -126.3(3) . . . . no C801 P4 C401 C406 54.5(4) . . . . no Pd1 P4 C801 C802 -118.8(3) . . . . no C107 O3 C106 C105 -10.4(6) . . . . no C107 O3 C106 C101 168.9(4) . . . . no C507 O4 C506 C501 161.3(4) . . . . no C507 O4 C506 C505 -19.6(6) . . . . no C207 O5 C206 C205 -4.0(6) . . . . no C207 O5 C206 C201 176.4(4) . . . . no C607 O6 C606 C601 171.1(4) . . . . no C607 O6 C606 C605 -11.6(6) . . . . no C307 O7 C306 C305 8.9(6) . . . . no C307 O7 C306 C301 -172.0(3) . . . . no C707 O8 C706 C701 169.1(3) . . . . no C707 O8 C706 C705 -11.9(5) . . . . no C407 O9 C406 C401 -179.1(3) . . . . no C407 O9 C406 C405 0.3(6) . . . . no C807 O10 C806 C805 -16.2(6) . . . . no C807 O10 C806 C801 164.5(4) . . . . no C108 O11 C103 C104 -9.1(7) . . . . no C108 O11 C103 C102 172.0(4) . . . . no C508 O12 C503 C502 177.0(5) . . . . no C508 O12 C503 C504 -4.4(8) . . . . no C208 O13 C203 C202 -177.5(4) . . . . no C208 O13 C203 C204 2.2(7) . . . . no C608 O14 C603 C602 172.9(4) . . . . no C608 O14 C603 C604 -7.1(7) . . . . no C308 O15 C303 C302 168.1(4) . . . . no C308 O15 C303 C304 -12.5(6) . . . . no C708 O16 C703 C704 166.1(4) . . . . no C708 O16 C703 C702 -13.2(6) . . . . no C408 O17 C403 C402 171.3(4) . . . . no C408 O17 C403 C404 -10.0(6) . . . . no C808 O18 C803 C804 146.4(5) . . . . no C808 O18 C803 C802 -32.9(7) . . . . no P1 C1 C2 C3 -39.6(4) . . . . no C1 C2 C3 P2 -40.7(4) . . . . no P3 C4 C5 C6 -40.9(4) . . . . no C4 C5 C6 P4 -39.1(4) . . . . no C102 C101 C106 O3 -178.9(4) . . . . no P1 C101 C106 C105 175.2(3) . . . . no P1 C101 C102 C103 -176.4(3) . . . . no C102 C101 C106 C105 0.4(6) . . . . no C106 C101 C102 C103 -1.5(6) . . . . no P1 C101 C106 O3 -4.2(5) . . . . no C101 C102 C103 C104 1.7(6) . . . . no C101 C102 C103 O11 -179.3(4) . . . . no O11 C103 C104 C105 -179.7(4) . . . . no C102 C103 C104 C105 -0.8(7) . . . . no C103 C104 C105 C106 -0.3(7) . . . . no C104 C105 C106 C101 0.5(6) . . . . no C104 C105 C106 O3 179.8(4) . . . . no C206 C201 C202 C203 -1.3(6) . . . . no P2 C201 C206 O5 -7.8(5) . . . . no P2 C201 C202 C203 -173.5(3) . . . . no C202 C201 C206 O5 -179.9(3) . . . . no C202 C201 C206 C205 0.4(6) . . . . no P2 C201 C206 C205 172.5(3) . . . . no C201 C202 C203 C204 1.7(6) . . . . no C201 C202 C203 O13 -178.6(4) . . . . no O13 C203 C204 C205 179.1(4) . . . . no C202 C203 C204 C205 -1.2(7) . . . . no C203 C204 C205 C206 0.4(7) . . . . no C204 C205 C206 C201 0.0(6) . . . . no C204 C205 C206 O5 -179.6(4) . . . . no C306 C301 C302 C303 -2.2(6) . . . . no P3 C301 C302 C303 -178.4(3) . . . . no P3 C301 C306 C305 177.9(3) . . . . no C302 C301 C306 O7 -177.4(3) . . . . no P3 C301 C306 O7 -1.3(5) . . . . no C302 C301 C306 C305 1.8(6) . . . . no C301 C302 C303 C304 0.7(6) . . . . no C301 C302 C303 O15 -179.8(4) . . . . no O15 C303 C304 C305 -178.3(4) . . . . no C302 C303 C304 C305 1.1(6) . . . . no C303 C304 C305 C306 -1.4(6) . . . . no C304 C305 C306 C301 0.0(6) . . . . no C304 C305 C306 O7 179.1(4) . . . . no P4 C401 C406 O9 2.1(5) . . . . no P4 C401 C406 C405 -177.4(3) . . . . no C402 C401 C406 O9 -177.1(3) . . . . no C406 C401 C402 C403 -2.8(6) . . . . no P4 C401 C402 C403 178.1(3) . . . . no C402 C401 C406 C405 3.4(6) . . . . no C401 C402 C403 O17 178.8(3) . . . . no C401 C402 C403 C404 0.1(6) . . . . no C402 C403 C404 C405 1.9(6) . . . . no O17 C403 C404 C405 -176.7(4) . . . . no C403 C404 C405 C406 -1.2(6) . . . . no C404 C405 C406 C401 -1.5(6) . . . . no C404 C405 C406 O9 179.1(4) . . . . no C502 C501 C506 C505 0.4(6) . . . . no C502 C501 C506 O4 179.5(4) . . . . no P1 C501 C506 C505 174.6(3) . . . . no P1 C501 C506 O4 -6.2(5) . . . . no C506 C501 C502 C503 1.8(6) . . . . no P1 C501 C502 C503 -172.4(3) . . . . no C501 C502 C503 C504 -2.9(7) . . . . no C501 C502 C503 O12 175.7(4) . . . . no C502 C503 C504 C505 1.8(7) . . . . no O12 C503 C504 C505 -176.7(5) . . . . no C503 C504 C505 C506 0.3(7) . . . . no C504 C505 C506 C501 -1.4(7) . . . . no C504 C505 C506 O4 179.5(4) . . . . no C602 C601 C606 O6 177.1(4) . . . . no C602 C601 C606 C605 -0.4(6) . . . . no P2 C601 C606 C605 179.2(3) . . . . no P2 C601 C602 C603 179.5(3) . . . . no C606 C601 C602 C603 -1.0(6) . . . . no P2 C601 C606 O6 -3.4(5) . . . . no C601 C602 C603 O14 -179.3(4) . . . . no C601 C602 C603 C604 0.8(7) . . . . no C602 C603 C604 C605 0.9(7) . . . . no O14 C603 C604 C605 -179.2(4) . . . . no C603 C604 C605 C606 -2.2(7) . . . . no C604 C605 C606 C601 2.0(7) . . . . no C604 C605 C606 O6 -175.2(4) . . . . no P3 C701 C702 C703 -173.1(3) . . . . no P3 C701 C706 O8 -9.1(5) . . . . no P3 C701 C706 C705 171.9(3) . . . . no C706 C701 C702 C703 2.2(6) . . . . no C702 C701 C706 C705 -3.5(6) . . . . no C702 C701 C706 O8 175.6(3) . . . . no C701 C702 C703 O16 179.7(4) . . . . no C701 C702 C703 C704 0.4(6) . . . . no O16 C703 C704 C705 179.0(4) . . . . no C702 C703 C704 C705 -1.7(6) . . . . no C703 C704 C705 C706 0.4(6) . . . . no C704 C705 C706 C701 2.2(6) . . . . no C704 C705 C706 O8 -176.7(4) . . . . no C802 C801 C806 C805 -0.2(6) . . . . no P4 C801 C806 O10 -6.8(5) . . . . no P4 C801 C802 C803 -172.0(3) . . . . no C806 C801 C802 C803 2.0(6) . . . . no P4 C801 C806 C805 173.9(3) . . . . no C802 C801 C806 O10 179.1(3) . . . . no C801 C802 C803 O18 177.2(4) . . . . no C801 C802 C803 C804 -2.2(6) . . . . no C802 C803 C804 C805 0.6(7) . . . . no O18 C803 C804 C805 -178.8(4) . . . . no C803 C804 C805 C806 1.2(6) . . . . no C804 C805 C806 O10 179.3(4) . . . . no C804 C805 C806 C801 -1.4(6) . . . . no C935 C929 C930 C931 -179.2(10) . . . . no C930 C929 C934 C933 0.0(14) . . . . no C934 C929 C930 C931 -0.1(13) . . . . no C935 C929 C934 C933 179.1(10) . . . . no C929 C930 C931 C932 0.4(18) . . . . no C930 C931 C932 C933 -1(2) . . . . no C931 C932 C933 C934 0.6(19) . . . . no C932 C933 C934 C929 -0.3(17) . . . . no S1 C901 C906 C905 -178.3(4) . . . . no C906 C901 C902 C903 0.9(7) . . . . no S1 C901 C902 C903 179.5(4) . . . . no C902 C901 C906 C905 0.3(7) . . . . no C901 C902 C903 C904 -1.0(8) . . . . no C902 C903 C904 C905 -0.1(8) . . . . no C902 C903 C904 C907 179.3(5) . . . . no C907 C904 C905 C906 -178.1(6) . . . . no C903 C904 C905 C906 1.3(8) . . . . no C904 C905 C906 C901 -1.4(8) . . . . no S2 C908 C909 C910 179.2(4) . . . . no C913 C908 C909 C910 -0.6(7) . . . . no S2 C908 C913 C912 -177.9(4) . . . . no C909 C908 C913 C912 1.9(7) . . . . no C908 C909 C910 C911 -1.8(7) . . . . no C909 C910 C911 C912 2.9(7) . . . . no C909 C910 C911 C914 -174.7(5) . . . . no C910 C911 C912 C913 -1.5(8) . . . . no C914 C911 C912 C913 176.1(5) . . . . no C911 C912 C913 C908 -0.8(8) . . . . no C920 C915 C916 C917 0.0(9) . . . . no C921 C915 C916 C917 179.8(6) . . . . no C916 C915 C920 C919 -0.5(8) . . . . no C921 C915 C920 C919 179.7(6) . . . . no C915 C916 C917 C918 0.1(10) . . . . no C916 C917 C918 C919 0.2(11) . . . . no C917 C918 C919 C920 -0.7(11) . . . . no C918 C919 C920 C915 0.8(10) . . . . no C927 C922 C923 C924 0.0(8) . . . . no C928 C922 C923 C924 179.6(5) . . . . no C923 C922 C927 C926 -0.1(8) . . . . no C928 C922 C927 C926 -179.7(6) . . . . no C922 C923 C924 C925 -0.3(9) . . . . no C923 C924 C925 C926 0.6(10) . . . . no C924 C925 C926 C927 -0.7(10) . . . . no C925 C926 C927 C922 0.5(10) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Pd1 O4 3.687(3) . . no Pd1 O6 3.792(3) . . no Pd1 O8 3.637(3) . . no Pd1 O10 3.647(3) . . no Pd1 H102 3.0900 . . no Pd1 H202 3.0900 . . no Pd1 H302 3.1200 . . no Pd1 H402 3.1100 . . no S1 H805 3.1400 . 3_666 no S1 H40D 3.2000 . 3_766 no S2 H705 3.1300 . 3_665 no S2 H91C 3.2000 . 3_565 no P1 C3 3.113(4) . . no P1 P2 3.2713(13) . . no P1 P3 3.5260(13) . . no P2 P1 3.2713(13) . . no P2 P4 3.5346(13) . . no P2 C1 3.115(4) . . no P3 P4 3.2593(13) . . no P3 P1 3.5260(13) . . no P3 C6 3.118(4) . . no P4 P3 3.2593(13) . . no P4 C4 3.102(4) . . no P4 P2 3.5346(13) . . no P1 H3B 2.9600 . . no P2 H1B 2.9700 . . no P3 H6B 2.9800 . . no P4 H4B 2.9400 . . no O3 C1 2.959(5) . . no O3 C502 2.997(5) . . no O3 C501 3.082(5) . . no O4 C302 3.215(5) . . no O4 C1 2.950(5) . . no O4 Pd1 3.687(3) . . no O5 C601 3.059(5) . . no O5 C3 2.981(5) . . no O5 C602 3.093(5) . . no O6 C402 3.374(5) . . no O6 C3 2.933(5) . . no O6 Pd1 3.792(3) . . no O7 C702 3.018(5) . . no O7 C4 2.986(5) . . no O7 C701 3.051(5) . . no O8 C102 3.276(5) . . no O8 C4 2.928(5) . . no O8 Pd1 3.637(3) . . no O9 C801 3.032(5) . . no O9 C802 2.943(5) . . no O9 C6 2.976(5) . . no O10 C202 3.247(5) . . no O10 C6 2.938(5) . . no O10 Pd1 3.647(3) . . no O11 C705 3.318(5) . . no O11 C707 3.356(6) . . no O11 C607 3.380(6) . . no O12 C204 3.248(6) . 4_564 no O12 C708 3.281(7) . . no O13 C805 3.371(6) . . no O13 C807 3.388(6) . . no O13 C507 3.418(6) . . no O14 C808 3.298(7) . . no O14 C104 3.342(6) . 4_565 no O15 C505 3.348(6) . . no O15 C507 3.391(7) . . no O17 C707 3.369(5) . . no O17 C607 3.364(6) . . no O17 C605 3.122(6) . . no O18 C924 3.396(6) . 3_666 no O101 C916 3.368(8) . . no O101 C805 3.363(6) . 3_666 no O3 H93B 2.8300 . 2_655 no O3 H2A 2.8800 . . no O103 C208 3.307(7) . 3_666 no O103 C604 3.275(6) . 3_766 no O3 H1A 2.4300 . . no O3 H502 2.8300 . . no O4 H302 2.4300 . . no O4 H1B 2.4800 . . no O5 H3A 2.4200 . . no O105 C307 3.344(6) . . no O105 C704 3.274(5) . 3_665 no O6 H3B 2.4600 . . no O106 C108 3.363(8) . 3_665 no O106 C928 3.281(8) . . no O6 H402 2.6000 . . no O7 H702 2.9000 . . no O7 H4A 2.4300 . . no O8 H102 2.4400 . . no O8 H402 2.8700 . . no O8 H4B 2.4400 . . no O9 H802 2.7900 . . no O9 H6A 2.4300 . . no O10 H6B 2.4500 . . no O10 H202 2.4200 . . no O11 H70C 2.5100 . . no O11 H60B 2.4200 . . no O12 H204 2.3900 . 4_564 no O12 H70F 2.4100 . . no O13 H80C 2.5600 . . no O13 H50B 2.4400 . . no O14 H104 2.4900 . 4_565 no O14 H80F 2.6100 . . no O15 H80B 2.4900 . . no O15 H50C 2.5900 . . no O16 H919 2.8500 . 3_665 no O16 H30B 2.7300 . 3_665 no O17 H60C 2.5100 . . no O17 H605 2.8300 . . no O17 H70B 2.3900 . . no O18 H925 2.8600 . 3_666 no O18 H924 2.7600 . 3_666 no O101 H804 2.8200 . 3_666 no O101 H916 2.5500 . . no O101 H906 2.7200 . . no O101 H40A 2.6900 . . no O101 H10B 2.8600 . 2_645 no O101 H805 2.7100 . 3_666 no O102 H903 2.7900 . 3_766 no O102 H40D 2.7800 . 3_766 no O102 H405 2.5900 . . no O102 H902 2.5900 . . no O103 H20E 2.5500 . 3_666 no O103 H604 2.4400 . 3_766 no O103 H40D 2.5800 . 3_766 no O103 H93C 2.8400 . . no O104 H705 2.5100 . 3_665 no O104 H91C 2.4500 . 3_565 no O104 H913 2.5200 . . no O104 H30D 2.6700 . 3_565 no O104 H10E 2.7900 . 3_665 no O105 H704 2.5800 . 3_665 no O105 H705 2.8900 . 3_665 no O105 H305 2.8400 . . no O105 H909 2.9200 . . no O105 H30A 2.8700 . . no O105 H927 2.7000 . . no O106 H10D 2.8800 . 3_665 no O106 H92F 2.3500 . . no O106 H50F 2.8400 . 3_565 no O106 H504 2.7800 . 3_565 no C1 C201 3.339(6) . . no C1 O3 2.959(5) . . no C1 C202 3.508(6) . . no C1 O4 2.950(5) . . no C2 C206 3.463(6) . . no C2 C106 3.460(6) . . no C3 C102 3.548(6) . . no C3 O6 2.933(5) . . no C3 C101 3.303(6) . . no C3 O5 2.981(5) . . no C3 C923 3.508(7) . 2_655 no C4 O8 2.928(5) . . no C4 C402 3.589(6) . . no C4 C401 3.340(5) . . no C4 O7 2.986(5) . . no C5 C406 3.581(6) . . no C5 C306 3.546(6) . . no C6 O9 2.976(5) . . no C6 C302 3.568(6) . . no C6 O10 2.938(5) . . no C6 C301 3.362(5) . . no C101 C3 3.303(6) . . no C102 C701 3.448(6) . . no C2 H918 3.0600 . 2_655 no C102 C706 3.164(6) . . no C102 C3 3.548(6) . . no C102 O8 3.276(5) . . no C104 O14 3.342(6) . 4_564 no C106 C2 3.460(6) . . no C106 C502 3.256(6) . . no C107 C804 3.303(7) . 4_564 no C108 O106 3.363(8) . 3_665 no C101 H2A 2.9700 . . no C101 H502 2.6200 . . no C101 H3B 2.6800 . . no C201 C1 3.339(6) . . no C202 C1 3.508(6) . . no C102 H3B 2.6700 . . no C202 C806 3.152(6) . . no C202 O10 3.247(5) . . no C202 C805 3.575(6) . . no C202 C801 3.480(6) . . no C103 H60B 3.0400 . . no C204 O12 3.248(6) . 4_565 no C104 H10D 2.7700 . . no C104 H10F 2.7700 . . no C104 H20C 3.0600 . 4_564 no C105 H10C 2.7800 . . no C105 H10A 2.7100 . . no C206 C2 3.463(6) . . no C106 H502 2.7400 . . no C106 H2A 2.8900 . . no C206 C602 3.351(6) . . no C107 H93B 2.8600 . 2_655 no C107 H105 2.5100 . . no C107 H804 2.7400 . 4_564 no C207 C704 3.388(6) . 4_565 no C108 H939 2.9900 . 2_755 no C208 O103 3.307(7) . 3_666 no C108 H938 2.9400 . 2_755 no C108 H104 2.5300 . . no C201 H1B 2.7400 . . no C201 H2B 2.9300 . . no C201 H602 2.6400 . . no C301 C6 3.362(5) . . no C302 O4 3.215(5) . . no C202 H1B 2.6300 . . no C302 C506 3.161(6) . . no C302 C6 3.568(6) . . no C302 C501 3.502(6) . . no C203 H50B 3.0700 . . no C204 H10C 2.9800 . 4_565 no C204 H20D 2.7000 . . no C204 H20F 2.8300 . . no C205 H20A 2.7700 . . no C205 H20C 2.7300 . . no C206 H602 2.8600 . . no C306 C702 3.264(6) . . no C306 C5 3.546(6) . . no C206 H2B 2.8800 . . no C207 H704 2.8500 . 4_565 no C207 H205 2.5000 . . no C307 O105 3.344(6) . . no C307 C704 3.472(6) . 3_665 no C308 C707 3.413(6) . 1_455 no C208 H204 2.5300 . . no C401 C4 3.340(5) . . no C301 H702 2.6700 . . no C301 H5A 2.9600 . . no C301 H6B 2.7700 . . no C402 O6 3.374(5) . . no C402 C601 3.407(5) . . no C402 C606 3.138(6) . . no C402 C605 3.454(6) . . no C402 C4 3.589(6) . . no C302 H6B 2.7000 . . no C403 C606 3.576(6) . . no C403 C605 3.370(6) . . no C304 H30F 2.7500 . . no C304 H913 3.0000 . 3_565 no C304 H30D 2.7700 . . no C305 H912 2.8300 . 3_565 no C305 H30C 2.6900 . . no C305 H30A 2.7800 . . no C306 H702 2.7900 . . no C406 C802 3.176(6) . . no C306 H5A 2.9800 . . no C406 C5 3.581(6) . . no C307 H704 2.9000 . 3_665 no C407 C805 3.333(6) . 3_666 no C307 H305 2.4800 . . no C407 C804 3.243(7) . 3_666 no C308 H304 2.5400 . . no C408 C807 3.230(6) . 1_655 no C308 H70A 3.0400 . 1_455 no C401 H5B 3.0100 . . no C501 C302 3.502(6) . . no C401 H802 2.6200 . . no C501 O3 3.082(5) . . no C401 H4B 2.7200 . . no C502 O3 2.997(5) . . no C402 H4B 2.7100 . . no C502 C702 3.358(6) . . no C502 C106 3.256(6) . . no C402 H70B 3.0300 . . no C403 H70B 3.0000 . . no C404 H92B 2.9700 . . no C404 H40F 2.7600 . . no C404 H40D 2.7100 . . no C505 C939 3.35(3) . 2_655 no C505 C940 3.56(3) . 2_655 no C405 H40C 2.7000 . . no C405 H40A 2.7400 . . no C505 O15 3.348(6) . . no C506 C940 3.55(3) . 2_655 no C406 H5B 3.0400 . . no C406 H802 2.6600 . . no C506 C302 3.161(6) . . no C507 O15 3.391(7) . . no C407 H405 2.4600 . . no C507 O13 3.418(6) . . no C408 H404 2.4900 . . no C408 H80B 3.0000 . 1_655 no C408 H80C 2.8700 . 1_655 no C601 C402 3.407(5) . . no C601 O5 3.059(5) . . no C502 H702 2.9400 . . no C602 C206 3.351(6) . . no C602 C802 3.207(6) . . no C602 O5 3.093(5) . . no C503 H70F 2.8700 . . no C604 O103 3.275(6) . 3_766 no C504 H93A 3.0200 . 2_655 no C504 H50D 2.8800 . . no C504 H50F 2.6500 . . no C505 H939 2.9900 . 2_655 no C605 O17 3.122(6) . . no C505 H50A 2.7500 . . no C505 H93A 3.0800 . 2_655 no C505 H50C 2.7900 . . no C605 C402 3.454(6) . . no C605 C403 3.370(6) . . no C606 C402 3.138(6) . . no C606 C403 3.576(6) . . no C506 H302 2.6800 . . no C607 O11 3.380(6) . . no C507 H505 2.5500 . . no C607 O17 3.364(6) . . no C508 H932 3.1000 . 3_665 no C608 C906 3.455(8) . 3_766 no C608 C808 3.507(9) . . no C508 H504 2.5400 . . no C608 C938 3.53(3) . 3_766 no C508 H70F 3.0000 . . no C601 H402 3.0300 . . no C701 C102 3.448(6) . . no C701 O7 3.051(5) . . no C702 O7 3.018(5) . . no C702 C306 3.264(6) . . no C702 C502 3.358(6) . . no C602 H802 2.8100 . . no C603 H802 3.0900 . . no C704 C207 3.388(6) . 4_564 no C604 H60D 2.7100 . . no C704 C307 3.472(6) . 3_665 no C604 H60F 2.7500 . . no C704 O105 3.274(5) . 3_665 no C605 H60A 2.7800 . . no C705 O11 3.318(5) . . no C605 H60C 2.7200 . . no C606 H92E 2.8500 . 2_655 no C606 H402 2.6700 . . no C706 C102 3.164(6) . . no C707 O17 3.369(5) . . no C707 C308 3.413(6) . 1_655 no C607 H605 2.5000 . . no C707 O11 3.356(6) . . no C608 H604 2.5100 . . no C708 O12 3.281(7) . . no C608 H80F 2.8600 . . no C708 C911 3.594(7) . 3_565 no C801 O9 3.032(5) . . no C801 C202 3.480(6) . . no C701 H102 2.9800 . . no C802 O9 2.943(5) . . no C702 H502 2.9800 . . no C802 C602 3.207(6) . . no C802 C406 3.176(6) . . no C702 H70F 2.7100 . . no C702 H70D 2.7600 . . no C704 H30B 3.0800 . 3_665 no C704 H20C 2.9700 . 4_564 no C804 C107 3.303(7) . 4_565 no C804 C407 3.243(7) . 3_666 no C705 H70C 2.7400 . . no C805 C202 3.575(6) . . no C805 O101 3.363(6) . 3_666 no C805 C407 3.333(6) . 3_666 no C705 H70A 2.7300 . . no C805 O13 3.371(6) . . no C706 H102 2.5900 . . no C806 C202 3.152(6) . . no C807 O13 3.388(6) . . no C707 H30E 2.6900 . 1_655 no C807 C408 3.230(6) . 1_455 no C707 H705 2.5000 . . no C808 C608 3.507(9) . . no C708 H91B 2.9300 . 3_565 no C808 O14 3.298(7) . . no C708 H702 2.5200 . . no C801 H202 3.0300 . . no C802 H80F 2.6200 . . no C802 H602 2.8000 . . no C802 H80D 2.9600 . . no C803 H40B 3.0700 . 3_666 no C804 H40A 2.9100 . 3_666 no C804 H40B 2.7000 . 3_666 no C804 H10A 2.8300 . 4_565 no C804 H10C 2.9900 . 4_565 no C805 H80C 2.7700 . . no C805 H80A 2.7000 . . no C805 H40B 2.9200 . 3_666 no C805 H40A 3.0600 . 3_666 no C806 H202 2.6100 . . no C906 C608 3.455(8) . 3_766 no C906 C916 3.600(9) . . no C807 H40F 3.0700 . 1_455 no C807 H40E 2.8000 . 1_455 no C807 H805 2.5100 . . no C808 H802 2.6100 . . no C911 C708 3.594(7) . 3_565 no C912 C913 3.423(7) . 3_565 no C913 C912 3.423(7) . 3_565 no C916 C906 3.600(9) . . no C916 O101 3.368(8) . . no C918 C925 3.530(11) . . no C918 C926 3.507(11) . . no C923 C3 3.508(7) . 2_645 no C924 O18 3.396(6) . 3_666 no C925 C918 3.530(11) . . no C926 C918 3.507(11) . . no C928 O106 3.281(8) . . no C938 C608 3.53(3) . 3_766 no C939 C505 3.35(3) . 2_645 no C940 C506 3.55(3) . 2_645 no C940 C505 3.56(3) . 2_645 no C901 H60D 2.9000 . 3_766 no C902 H404 3.0100 . . no C906 H916 3.0700 . . no C906 H60D 2.8900 . 3_766 no C907 H80E 3.0600 . 3_766 no C908 H50D 2.7600 . 3_565 no C909 H304 3.0600 . . no C909 H50D 2.8600 . 3_565 no C910 H304 2.7800 . . no C913 H50D 3.0000 . 3_565 no C914 H70A 2.8600 . 1_455 no C915 H94C 2.9400 . . no C915 H5B 3.0200 . . no C916 H5B 2.8900 . . no C917 H934 2.9700 . . no C920 H4A 2.9100 . . no C920 H94C 2.9200 . . no C922 H3A 2.9600 . 2_645 no C923 H3A 2.9900 . 2_645 no C924 H80E 2.9700 . 3_666 no C925 H80E 2.9200 . 3_666 no C925 H918 3.0300 . . no C926 H918 3.0000 . . no C927 H909 3.0900 . . no C929 H906 2.8500 . . no C930 H50A 2.9000 . 2_645 no C931 H92D 2.9600 . 1_655 no C932 H50E 3.0800 . 3_665 no C934 H1A 2.8700 . 2_645 no C934 H906 2.7900 . . no C935 H10B 2.8900 . 2_645 no C935 H60F 3.0300 . 3_766 no C936 H906 3.0700 . . no C938 H60F 2.9800 . 3_766 no C938 H50A 2.9400 . 2_645 no C938 H10F 2.9300 . 2_745 no C939 H50A 2.8600 . 2_645 no C939 H10F 3.0200 . 2_745 no C939 H60F 2.8200 . 3_766 no C940 H1A 3.0300 . 2_645 no C940 H50A 3.0500 . 2_645 no C941 H906 2.8700 . . no C941 H1A 2.8200 . 2_645 no C942 H50E 2.9600 . 3_665 no H1A C940 3.0300 . 2_655 no H1A H934 2.4300 . 2_655 no H1A O3 2.4300 . . no H1A H941 2.3700 . 2_655 no H1A C934 2.8700 . 2_655 no H1A C941 2.8200 . 2_655 no H1B O4 2.4800 . . no H1B C201 2.7400 . . no H1B C202 2.6300 . . no H1B P2 2.9700 . . no H2A C101 2.9700 . . no H2A C106 2.8900 . . no H2A O3 2.8800 . . no H2B C206 2.8800 . . no H2B C201 2.9300 . . no H2B H918 2.4800 . 2_655 no H3A O5 2.4200 . . no H3A C922 2.9600 . 2_655 no H3A H92E 2.5200 . 2_655 no H3A C923 2.9900 . 2_655 no H3B P1 2.9600 . . no H3B O6 2.4600 . . no H3B C101 2.6800 . . no H3B C102 2.6700 . . no H4A O7 2.4300 . . no H4A C920 2.9100 . . no H4B P4 2.9400 . . no H4B C402 2.7100 . . no H4B O8 2.4400 . . no H4B H92C 2.4700 . . no H4B C401 2.7200 . . no H5A C301 2.9600 . . no H5A C306 2.9800 . . no H5B C401 3.0100 . . no H5B C406 3.0400 . . no H5B C915 3.0200 . . no H5B C916 2.8900 . . no H6A O9 2.4300 . . no H6B P3 2.9800 . . no H6B O10 2.4500 . . no H6B C301 2.7700 . . no H6B C302 2.7000 . . no H10A C105 2.7100 . . no H10A H804 2.1800 . 4_564 no H10A C804 2.8300 . 4_564 no H10A H917 2.5500 . 2_655 no H10A H105 2.3100 . . no H10B O101 2.8600 . 2_655 no H10B C935 2.8900 . 2_655 no H10B H940 2.4300 . 2_655 no H10B H93B 2.2100 . 2_655 no H10C C804 2.9900 . 4_564 no H10C H105 2.2900 . . no H10C C105 2.7800 . . no H10C C204 2.9800 . 4_564 no H10D H104 2.3700 . . no H10D C104 2.7700 . . no H10D O106 2.8800 . 3_665 no H10E O104 2.7900 . 3_665 no H10E H939 2.6000 . 2_755 no H10F C939 3.0200 . 2_755 no H10F H939 2.5200 . 2_755 no H10F C104 2.7700 . . no H10F H104 2.2800 . . no H10F C938 2.9300 . 2_755 no H10F H930 2.5100 . 2_755 no H10F H938 2.2900 . 2_755 no H20A H704 2.5400 . 4_565 no H20A C205 2.7700 . . no H20A H205 2.3400 . . no H20B H92F 2.6000 . 2_655 no H20C H205 2.2500 . . no H20C C104 3.0600 . 4_565 no H20C C205 2.7300 . . no H20C C704 2.9700 . 4_565 no H20D C204 2.7000 . . no H20D H204 2.2300 . . no H20E O103 2.5500 . 3_666 no H20F C204 2.8300 . . no H20F H204 2.4100 . . no H30A C305 2.7800 . . no H30A H305 2.2900 . . no H30A O105 2.8700 . . no H30B O16 2.7300 . 3_665 no H30B C704 3.0800 . 3_665 no H30C H305 2.2700 . . no H30C C305 2.6900 . . no H30D H913 2.5500 . 3_565 no H30D C304 2.7700 . . no H30D H304 2.3900 . . no H30D O104 2.6700 . 3_565 no H30E C707 2.6900 . 1_455 no H30E H70B 2.3200 . 1_455 no H30E H70A 2.5500 . 1_455 no H30F H90C 2.4400 . 1_455 no H30F C304 2.7500 . . no H30F H304 2.2600 . . no H40A C805 3.0600 . 3_666 no H40A C405 2.7400 . . no H40A O101 2.6900 . . no H40A C804 2.9100 . 3_666 no H40A H405 2.2800 . . no H40B C803 3.0700 . 3_666 no H40B C804 2.7000 . 3_666 no H40B C805 2.9200 . 3_666 no H40C H405 2.2300 . . no H40C H80D 2.4600 . . no H40C C405 2.7000 . . no H40D S1 3.2000 . 3_766 no H40D C404 2.7100 . . no H40D H404 2.2900 . . no H40D O102 2.7800 . 3_766 no H40D O103 2.5800 . 3_766 no H40E H80C 2.3600 . 1_655 no H40E H50C 2.5800 . 1_655 no H40E C807 2.8000 . 1_655 no H40E H80B 2.4800 . 1_655 no H40F H404 2.2700 . . no H40F C404 2.7600 . . no H40F C807 3.0700 . 1_655 no H50A C940 3.0500 . 2_655 no H50A C930 2.9000 . 2_655 no H50A C939 2.8600 . 2_655 no H50A H505 2.4200 . . no H50A C938 2.9400 . 2_655 no H50A C505 2.7500 . . no H50B C203 3.0700 . . no H50B O13 2.4400 . . no H50C C505 2.7900 . . no H50C H505 2.2800 . . no H50C O15 2.5900 . . no H50C H40E 2.5800 . 1_455 no H50D C908 2.7600 . 3_565 no H50D H504 2.4700 . . no H50D C504 2.8800 . . no H50D C909 2.8600 . 3_565 no H50D C913 3.0000 . 3_565 no H50E C942 2.9600 . 3_665 no H50E H932 2.2100 . 3_665 no H50E H94B 2.5600 . 3_665 no H50E C932 3.0800 . 3_665 no H50E H94A 2.4900 . 3_665 no H50F C504 2.6500 . . no H50F H504 2.1900 . . no H50F O106 2.8400 . 3_565 no H60A C605 2.7800 . . no H60A H931 2.4200 . 2_755 no H60A H92E 2.5700 . 2_655 no H60A H605 2.3600 . . no H60B O11 2.4200 . . no H60B C103 3.0400 . . no H60C H605 2.2200 . . no H60C O17 2.5100 . . no H60C C605 2.7200 . . no H60D C604 2.7100 . . no H60D C901 2.9000 . 3_766 no H60D C906 2.8900 . 3_766 no H60D H604 2.3000 . . no H60F C604 2.7500 . . no H60F C935 3.0300 . 3_766 no H60F H604 2.2800 . . no H60F C939 2.8200 . 3_766 no H60F C938 2.9800 . 3_766 no H60F H93C 2.5800 . 3_766 no H70A C705 2.7300 . . no H70A H91C 2.4500 . 1_655 no H70A H705 2.3200 . . no H70A C308 3.0400 . 1_655 no H70A H91A 2.5000 . 1_655 no H70A C914 2.8600 . 1_655 no H70A H30E 2.5500 . 1_655 no H70B C402 3.0300 . . no H70B O17 2.3900 . . no H70B H30E 2.3200 . 1_655 no H70B C403 3.0000 . . no H70C C705 2.7400 . . no H70C O11 2.5100 . . no H70C H705 2.2500 . . no H70D C702 2.7600 . . no H70D H91B 2.3200 . 3_565 no H70D H702 2.4100 . . no H70E H920 2.5700 . 3_665 no H70F H702 2.2100 . . no H70F C702 2.7100 . . no H70F O12 2.4100 . . no H70F C508 3.0000 . . no H70F C503 2.8700 . . no H80A C805 2.7000 . . no H80A H805 2.3500 . . no H80B C408 3.0000 . 1_455 no H80B O15 2.4900 . . no H80B H40E 2.4800 . 1_455 no H80C O13 2.5600 . . no H80C C805 2.7700 . . no H80C H805 2.2500 . . no H80C C408 2.8700 . 1_455 no H80C H40E 2.3600 . 1_455 no H80D H40C 2.4600 . . no H80D C802 2.9600 . . no H80E C924 2.9700 . 3_666 no H80E C907 3.0600 . 3_766 no H80E C925 2.9200 . 3_666 no H80F O14 2.6100 . . no H80F C608 2.8600 . . no H80F H802 2.1000 . . no H80F C802 2.6200 . . no H90A H905 2.5200 . . no H90B H903 2.4100 . . no H90C H30F 2.4400 . 1_655 no H91A H910 2.4000 . . no H91A H70A 2.5000 . 1_455 no H91B C708 2.9300 . 3_565 no H91B H70D 2.3200 . 3_565 no H91B H912 2.5400 . . no H91C H70A 2.4500 . 1_455 no H91C O104 2.4500 . 3_565 no H91C S2 3.2000 . 3_565 no H92B C404 2.9700 . . no H92B H916 2.3800 . . no H92C H4B 2.4700 . . no H92E C606 2.8500 . 2_645 no H92E H3A 2.5200 . 2_645 no H92E H60A 2.5700 . 2_645 no H92F O106 2.3500 . . no H92F H20B 2.6000 . 2_645 no H92F H927 2.3500 . . no H93A C504 3.0200 . 2_645 no H93A C505 3.0800 . 2_645 no H93A H930 2.4700 . . no H93B O3 2.8300 . 2_645 no H93B H934 2.5400 . . no H93B C107 2.8600 . 2_645 no H93B H10B 2.2100 . 2_645 no H93C O103 2.8400 . . no H93C H60F 2.5800 . 3_766 no H94A H50E 2.4900 . 3_665 no H94B H937 2.4300 . . no H94B H50E 2.5600 . 3_665 no H94C C920 2.9200 . . no H94C H941 2.5900 . . no H94C C915 2.9400 . . no H102 Pd1 3.0900 . . no H102 O8 2.4400 . . no H102 C706 2.5900 . . no H102 C701 2.9800 . . no H104 H10F 2.2800 . . no H104 H10D 2.3700 . . no H104 C108 2.5300 . . no H104 O14 2.4900 . 4_564 no H105 C107 2.5100 . . no H105 H10A 2.3100 . . no H105 H10C 2.2900 . . no H202 C806 2.6100 . . no H202 C801 3.0300 . . no H202 Pd1 3.0900 . . no H202 O10 2.4200 . . no H204 O12 2.3900 . 4_565 no H204 C208 2.5300 . . no H204 H20D 2.2300 . . no H204 H20F 2.4100 . . no H205 C207 2.5000 . . no H205 H20C 2.2500 . . no H205 H20A 2.3400 . . no H302 C506 2.6800 . . no H302 Pd1 3.1200 . . no H302 O4 2.4300 . . no H304 C308 2.5400 . . no H304 H30F 2.2600 . . no H304 H30D 2.3900 . . no H304 C909 3.0600 . . no H304 C910 2.7800 . . no H305 C307 2.4800 . . no H305 H30A 2.2900 . . no H305 O105 2.8400 . . no H305 H912 2.5600 . 3_565 no H305 H30C 2.2700 . . no H402 C606 2.6700 . . no H402 Pd1 3.1100 . . no H402 O6 2.6000 . . no H402 O8 2.8700 . . no H402 C601 3.0300 . . no H404 C902 3.0100 . . no H404 H40D 2.2900 . . no H404 C408 2.4900 . . no H404 H40F 2.2700 . . no H405 H40A 2.2800 . . no H405 C407 2.4600 . . no H405 O102 2.5900 . . no H405 H40C 2.2300 . . no H502 C101 2.6200 . . no H502 O3 2.8300 . . no H502 C702 2.9800 . . no H502 C106 2.7400 . . no H504 H50F 2.1900 . . no H504 C508 2.5400 . . no H504 O106 2.7800 . 3_565 no H504 H50D 2.4700 . . no H505 H50C 2.2800 . . no H505 C507 2.5500 . . no H505 H50A 2.4200 . . no H602 C201 2.6400 . . no H602 C802 2.8000 . . no H602 C206 2.8600 . . no H604 H60F 2.2800 . . no H604 O103 2.4400 . 3_766 no H604 C608 2.5100 . . no H604 H60D 2.3000 . . no H605 H60A 2.3600 . . no H605 O17 2.8300 . . no H605 C607 2.5000 . . no H605 H60C 2.2200 . . no H702 C708 2.5200 . . no H702 C301 2.6700 . . no H702 C306 2.7900 . . no H702 H70F 2.2100 . . no H702 C502 2.9400 . . no H702 O7 2.9000 . . no H702 H70D 2.4100 . . no H704 C207 2.8500 . 4_564 no H704 H20A 2.5400 . 4_564 no H704 C307 2.9000 . 3_665 no H704 O105 2.5800 . 3_665 no H705 H70C 2.2500 . . no H705 C707 2.5000 . . no H705 O105 2.8900 . 3_665 no H705 O104 2.5100 . 3_665 no H705 H70A 2.3200 . . no H705 S2 3.1300 . 3_665 no H802 C406 2.6600 . . no H802 C401 2.6200 . . no H802 C602 2.8100 . . no H802 C808 2.6100 . . no H802 H80F 2.1000 . . no H802 O9 2.7900 . . no H802 C603 3.0900 . . no H804 C107 2.7400 . 4_565 no H804 H10A 2.1800 . 4_565 no H804 O101 2.8200 . 3_666 no H805 H80A 2.3500 . . no H805 C807 2.5100 . . no H805 O101 2.7100 . 3_666 no H805 S1 3.1400 . 3_666 no H805 H80C 2.2500 . . no H902 O102 2.5900 . . no H902 H902 2.4400 . 3_766 no H903 H90B 2.4100 . . no H903 O102 2.7900 . 3_766 no H905 H90A 2.5200 . . no H906 C934 2.7900 . . no H906 C941 2.8700 . . no H906 O101 2.7200 . . no H906 C929 2.8500 . . no H906 C936 3.0700 . . no H909 O105 2.9200 . . no H909 C927 3.0900 . . no H909 H927 2.5700 . . no H910 H91A 2.4000 . . no H912 C305 2.8300 . 3_565 no H912 H91B 2.5400 . . no H912 H305 2.5600 . 3_565 no H913 O104 2.5200 . . no H913 H30D 2.5500 . 3_565 no H913 C304 3.0000 . 3_565 no H916 H92B 2.3800 . . no H916 C906 3.0700 . . no H916 O101 2.5500 . . no H917 H10A 2.5500 . 2_645 no H918 C925 3.0300 . . no H918 C926 3.0000 . . no H918 C2 3.0600 . 2_645 no H918 H2B 2.4800 . 2_645 no H919 O16 2.8500 . 3_665 no H920 C914 3.1000 . 1_655 no H920 H91A 2.4500 . 1_655 no H920 H70E 2.5700 . 3_665 no H924 O18 2.7600 . 3_666 no H925 O18 2.8600 . 3_666 no H927 H909 2.5700 . . no H927 O105 2.7000 . . no H927 H92F 2.3500 . . no H930 H10F 2.5100 . 2_745 no H930 H93A 2.4700 . . no H931 H92D 2.2100 . 1_655 no H931 H60A 2.4200 . 2_745 no H931 C928 2.9800 . 1_655 no H932 C508 3.1000 . 3_665 no H932 H50E 2.2100 . 3_665 no H934 H93B 2.5400 . . no H934 H1A 2.4300 . 2_645 no H934 C917 2.9700 . . no H937 H94B 2.4300 . . no H937 H92D 2.3600 . 1_655 no H938 C108 2.9400 . 2_745 no H938 H10F 2.2900 . 2_745 no H939 H10E 2.6000 . 2_745 no H939 H10F 2.5200 . 2_745 no H939 C505 2.9900 . 2_645 no H939 C108 2.9900 . 2_745 no H940 H10B 2.4300 . 2_645 no H941 H1A 2.3700 . 2_645 no H941 H94C 2.5900 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C1 H1A O3 0.9900 2.4300 2.959(5) 113.00 . yes C1 H1B O4 0.9900 2.4800 2.950(5) 108.00 . yes C3 H3A O5 0.9900 2.4200 2.981(5) 115.00 . yes C3 H3B O6 0.9900 2.4600 2.933(5) 109.00 . yes C4 H4A O7 0.9900 2.4300 2.986(5) 115.00 . yes C4 H4B O8 0.9900 2.4400 2.928(5) 110.00 . yes C6 H6A O9 0.9900 2.4300 2.976(5) 114.00 . yes C6 H6B O10 0.9900 2.4500 2.938(5) 110.00 . yes C208 H20E O103 0.9800 2.5500 3.307(7) 134.00 3_666 yes C408 H40D O103 0.9800 2.5800 3.546(6) 170.00 3_766 yes C507 H50B O13 0.9800 2.4400 3.418(6) 173.00 . yes C507 H50C O15 0.9800 2.5900 3.391(7) 139.00 . yes C607 H60B O11 0.9800 2.4200 3.380(6) 167.00 . yes C607 H60C O17 0.9800 2.5100 3.364(6) 146.00 . yes C707 H70B O17 0.9800 2.3900 3.369(5) 175.00 . yes C707 H70C O11 0.9800 2.5100 3.356(6) 144.00 . yes C708 H70F O12 0.9800 2.4100 3.281(7) 148.00 . yes C807 H80B O15 0.9800 2.4900 3.460(5) 171.00 . yes C807 H80C O13 0.9800 2.5600 3.388(6) 143.00 . yes C914 H91C O104 0.9800 2.4500 3.425(7) 174.00 3_565 yes C928 H92F O106 0.9800 2.3500 3.281(8) 159.00 . yes C102 H102 O8 0.9500 2.4400 3.276(5) 147.00 . yes C104 H104 O14 0.9500 2.4900 3.342(6) 150.00 4_564 yes C202 H202 O10 0.9500 2.4200 3.247(5) 145.00 . yes C204 H204 O12 0.9500 2.3900 3.248(6) 149.00 4_565 yes C302 H302 O4 0.9500 2.4300 3.215(5) 140.00 . yes C402 H402 O6 0.9500 2.6000 3.374(5) 139.00 . yes C405 H405 O102 0.9500 2.5900 3.524(5) 168.00 . yes C604 H604 O103 0.9500 2.4400 3.275(6) 147.00 3_766 yes C704 H704 O105 0.9500 2.5800 3.274(5) 131.00 3_665 yes C705 H705 O104 0.9500 2.5100 3.449(6) 169.00 3_665 yes C902 H902 O102 0.9500 2.5900 2.949(6) 103.00 . yes C913 H913 O104 0.9500 2.5200 2.905(6) 104.00 . yes C916 H916 O101 0.9500 2.5500 3.368(8) 145.00 . yes # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; #===END