data_gvo23l2 _publ_contact_author 'Sre\'cko Trifunovi\'c' _publ_contact_author_email 'srecko@kg.ac.rs>' loop_ _publ_author_name Marina Mijajlovi\'c Milos V. Nikoli\'c Verica V. Jevti\'c, Zoran R. Ratkovi\'c, Jelena Milovanovi\'c, Aleksandar Arsenijevi\'c, Bojana Stojanovi\'c, Sladjana B. Novakovi\'c, Goran A. Bogdanovi\'c, Sre\'c,ko R. Trifunovi\'c, Gordana P. Radi\'c _journal_name_full 'Macedonian Journal of Chemistry and Chemical Engineering' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; palladium(II) complexes with meso-1,2-diphenyl-ethylenediamine- -N,N'-di-3-propanoic acid ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H28 N2 O7 Pd' _chemical_formula_weight 514.84 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pd' 'Pd' 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pna21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 20.8248(5) _cell_length_b 8.9226(2) _cell_length_c 11.2833(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2096.57(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.3754 _exptl_crystal_size_mid 0.2293 _exptl_crystal_size_min 0.1408 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.631 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1056 _exptl_absorpt_coefficient_mu 7.534 _exptl_absorpt_correction_type 'gaussian' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Numerical absorption correction based on gaussian integration over a multifaceted crystal model ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4787 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_sigmaI/netI 0.0390 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 4.25 _diffrn_reflns_theta_max 72.43 _reflns_number_total 2991 _reflns_number_gt 2791 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) ; _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.021(9) _refine_ls_number_reflns 2991 _refine_ls_number_parameters 271 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0315 _refine_ls_R_factor_gt 0.0283 _refine_ls_wR_factor_ref 0.0714 _refine_ls_wR_factor_gt 0.0684 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.656437(12) 0.29270(3) 0.27360(5) 0.03172(9) Uani 1 1 d . . . O1A O 0.6316(2) 0.2622(4) 0.4434(3) 0.0481(8) Uani 1 1 d . . . O1B O 0.68855(16) 0.4971(4) 0.3238(3) 0.0428(7) Uani 1 1 d . . . O2A O 0.59707(19) 0.1414(5) 0.6001(3) 0.0576(10) Uani 1 1 d . . . O2B O 0.74050(19) 0.7104(4) 0.3087(3) 0.0553(10) Uani 1 1 d . . . N1A N 0.62134(17) 0.0915(4) 0.2171(3) 0.0331(8) Uani 1 1 d . . . H1A H 0.5782 0.0996 0.2064 0.040 Uiso 1 1 calc R . . N1B N 0.68657(18) 0.3176(4) 0.1061(3) 0.0333(8) Uani 1 1 d . . . H1B H 0.7276 0.2828 0.1060 0.040 Uiso 1 1 calc R . . C1A C 0.6101(2) 0.1435(7) 0.4936(4) 0.0437(11) Uani 1 1 d . . . C1B C 0.7216(2) 0.5910(5) 0.2644(7) 0.0429(10) Uani 1 1 d . . . C2A C 0.5972(3) 0.0004(6) 0.4222(4) 0.0487(12) Uani 1 1 d . . . H2A1 H 0.6053 -0.0844 0.4739 0.058 Uiso 1 1 calc R . . H2A2 H 0.5518 -0.0013 0.4028 0.058 Uiso 1 1 calc R . . C2B C 0.7399(2) 0.5592(6) 0.1355(4) 0.0461(11) Uani 1 1 d . . . H2B1 H 0.7478 0.6542 0.0963 0.055 Uiso 1 1 calc R . . H2B2 H 0.7799 0.5036 0.1351 0.055 Uiso 1 1 calc R . . C3A C 0.6343(2) -0.0251(5) 0.3085(4) 0.0423(11) Uani 1 1 d . . . H3A1 H 0.6798 -0.0260 0.3263 0.051 Uiso 1 1 calc R . . H3A2 H 0.6230 -0.1226 0.2766 0.051 Uiso 1 1 calc R . . C3B C 0.6913(2) 0.4732(5) 0.0639(4) 0.0413(10) Uani 1 1 d . . . H3B1 H 0.6497 0.5214 0.0703 0.050 Uiso 1 1 calc R . . H3B2 H 0.7039 0.4737 -0.0189 0.050 Uiso 1 1 calc R . . C4A C 0.6522(2) 0.0641(5) 0.1008(4) 0.0329(9) Uani 1 1 d . . . H4A H 0.6977 0.0456 0.1177 0.040 Uiso 1 1 calc R . . C4B C 0.6501(2) 0.2105(5) 0.0292(4) 0.0326(10) Uani 1 1 d . . . H4B H 0.6750 0.1951 -0.0434 0.039 Uiso 1 1 calc R . . C5A C 0.6291(2) -0.0706(5) 0.0300(4) 0.0335(9) Uani 1 1 d . . . C5B C 0.5841(2) 0.2673(5) -0.0065(4) 0.0350(10) Uani 1 1 d . . . C6A C 0.5688(2) -0.1335(5) 0.0403(5) 0.0438(10) Uani 1 1 d . . . H6A H 0.5397 -0.0954 0.0952 0.053 Uiso 1 1 calc R . . C6B C 0.5415(2) 0.3369(5) 0.0704(5) 0.0452(11) Uani 1 1 d . . . H6B H 0.5520 0.3476 0.1501 0.054 Uiso 1 1 calc R . . C7A C 0.5513(3) -0.2547(6) -0.0318(5) 0.0490(12) Uani 1 1 d . . . H7A H 0.5106 -0.2969 -0.0245 0.059 Uiso 1 1 calc R . . C7B C 0.4827(3) 0.3908(6) 0.0283(6) 0.0551(14) Uani 1 1 d . . . H7B H 0.4540 0.4368 0.0801 0.066 Uiso 1 1 calc R . . C8A C 0.5934(3) -0.3110(5) -0.1126(5) 0.0505(13) Uani 1 1 d . . . H8A H 0.5817 -0.3927 -0.1591 0.061 Uiso 1 1 calc R . . C8B C 0.4671(3) 0.3759(6) -0.0900(6) 0.0623(16) Uani 1 1 d . . . H8B H 0.4281 0.4122 -0.1179 0.075 Uiso 1 1 calc R . . C9A C 0.6533(3) -0.2473(6) -0.1258(5) 0.0513(14) Uani 1 1 d . . . H9A H 0.6813 -0.2828 -0.1836 0.062 Uiso 1 1 calc R . . C9B C 0.5088(3) 0.3083(6) -0.1660(6) 0.0607(16) Uani 1 1 d . . . H9B H 0.4982 0.2982 -0.2456 0.073 Uiso 1 1 calc R . . C10A C 0.6715(3) -0.1304(6) -0.0529(4) 0.0441(11) Uani 1 1 d . . . H10A H 0.7127 -0.0911 -0.0592 0.053 Uiso 1 1 calc R . . C10B C 0.5666(3) 0.2549(6) -0.1249(5) 0.0471(12) Uani 1 1 d . . . H10B H 0.5948 0.2094 -0.1778 0.057 Uiso 1 1 calc R . . O1W O 0.47760(17) 0.0647(4) 0.2195(3) 0.0576(9) Uani 1 1 d . . . H1W H 0.4544 0.1310 0.2525 0.069 Uiso 1 1 d R . . H2W H 0.4455 0.0241 0.1858 0.069 Uiso 1 1 d R . . O2W O 0.80885(19) 0.1942(5) 0.0591(4) 0.0664(11) Uani 1 1 d . . . H3W H 0.8100 0.1062 0.0879 0.080 Uiso 1 1 d R . . H44W H 0.8032 0.1876 -0.0153 0.080 Uiso 1 1 d R . . O3W O 0.8205(3) -0.0821(5) 0.1739(6) 0.0930(17) Uani 1 1 d . . . H5W H 0.8453 -0.1119 0.1189 0.112 Uiso 1 1 d R . . H6W H 0.8026 -0.1620 0.1982 0.112 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.03169(14) 0.03646(14) 0.02701(13) -0.0030(2) -0.0015(2) -0.00015(11) O1A 0.058(2) 0.055(2) 0.0319(17) -0.0070(16) 0.0088(18) -0.0078(18) O1B 0.0451(17) 0.0436(17) 0.0397(15) -0.0092(15) -0.0018(15) -0.0034(15) O2A 0.067(2) 0.073(2) 0.0323(18) -0.0032(17) 0.0033(18) -0.010(2) O2B 0.067(2) 0.0411(18) 0.058(3) -0.0104(15) -0.0142(19) -0.0039(16) N1A 0.0349(18) 0.0348(19) 0.0296(17) 0.0002(15) -0.0003(16) -0.0014(16) N1B 0.0309(18) 0.0399(19) 0.0292(17) 0.0003(15) -0.0006(16) 0.0017(15) C1A 0.037(2) 0.063(3) 0.030(2) 0.001(2) -0.004(2) 0.000(2) C1B 0.0382(19) 0.039(2) 0.051(3) -0.001(3) -0.016(3) 0.0076(17) C2A 0.060(3) 0.047(3) 0.038(3) 0.003(2) -0.003(2) -0.007(3) C2B 0.049(3) 0.043(2) 0.047(3) 0.001(2) -0.001(2) -0.013(2) C3A 0.053(2) 0.036(2) 0.038(2) 0.0045(18) -0.001(2) 0.006(2) C3B 0.050(3) 0.039(2) 0.035(2) 0.0042(19) -0.001(2) -0.005(2) C4A 0.034(2) 0.035(2) 0.030(2) -0.0031(18) 0.0009(18) 0.0007(18) C4B 0.035(2) 0.037(2) 0.026(2) -0.0033(17) 0.0018(18) -0.0077(18) C5A 0.037(2) 0.033(2) 0.031(2) -0.0010(17) 0.0049(19) 0.0046(19) C5B 0.035(2) 0.034(2) 0.036(2) 0.0032(18) -0.002(2) -0.0086(18) C6A 0.041(2) 0.042(2) 0.049(3) -0.001(2) 0.003(2) 0.001(2) C6B 0.042(3) 0.049(3) 0.045(3) 0.004(2) -0.002(2) 0.002(2) C7A 0.049(3) 0.041(2) 0.057(3) -0.002(2) -0.010(3) -0.004(2) C7B 0.042(3) 0.051(3) 0.072(4) 0.008(3) -0.001(3) 0.003(2) C8A 0.070(4) 0.033(2) 0.048(3) -0.003(2) -0.013(3) 0.004(2) C8B 0.052(3) 0.050(3) 0.085(4) 0.018(3) -0.029(3) -0.008(3) C9A 0.077(4) 0.037(2) 0.039(3) -0.006(2) 0.008(3) 0.009(3) C9B 0.069(4) 0.057(3) 0.056(3) 0.007(3) -0.034(3) -0.008(3) C10A 0.052(3) 0.044(3) 0.036(2) -0.001(2) 0.009(2) -0.001(2) C10B 0.058(3) 0.045(3) 0.038(3) -0.002(2) -0.012(3) -0.011(2) O1W 0.0490(19) 0.064(2) 0.060(2) -0.0179(18) 0.0072(19) -0.0073(18) O2W 0.048(2) 0.094(3) 0.057(3) -0.012(2) 0.003(2) 0.005(2) O3W 0.099(3) 0.052(2) 0.128(5) -0.024(3) 0.019(3) 0.004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1 N1B 2.004(4) . ? Pd1 O1A 2.004(4) . ? Pd1 O1B 2.023(3) . ? Pd1 N1A 2.041(4) . ? O1A C1A 1.281(7) . ? O1B C1B 1.274(6) . ? O2A C1A 1.233(6) . ? O2B C1B 1.241(6) . ? N1A C4A 1.482(5) . ? N1A C3A 1.490(5) . ? N1A H1A 0.9100 . ? N1B C3B 1.471(5) . ? N1B C4B 1.498(5) . ? N1B H1B 0.9100 . ? C1A C2A 1.534(7) . ? C1B C2B 1.530(9) . ? C2A C3A 1.515(7) . ? C2A H2A1 0.9700 . ? C2A H2A2 0.9700 . ? C2B C3B 1.506(6) . ? C2B H2B1 0.9700 . ? C2B H2B2 0.9700 . ? C3A H3A1 0.9700 . ? C3A H3A2 0.9700 . ? C3B H3B1 0.9700 . ? C3B H3B2 0.9700 . ? C4A C5A 1.521(6) . ? C4A C4B 1.536(6) . ? C4A H4A 0.9800 . ? C4B C5B 1.519(6) . ? C4B H4B 0.9800 . ? C5A C6A 1.381(6) . ? C5A C10A 1.392(6) . ? C5B C6B 1.388(7) . ? C5B C10B 1.389(7) . ? C6A C7A 1.402(7) . ? C6A H6A 0.9300 . ? C6B C7B 1.399(7) . ? C6B H6B 0.9300 . ? C7A C8A 1.361(8) . ? C7A H7A 0.9300 . ? C7B C8B 1.380(9) . ? C7B H7B 0.9300 . ? C8A C9A 1.379(8) . ? C8A H8A 0.9300 . ? C8B C9B 1.360(9) . ? C8B H8B 0.9300 . ? C9A C10A 1.382(8) . ? C9A H9A 0.9300 . ? C9B C10B 1.376(8) . ? C9B H9B 0.9300 . ? C10A H10A 0.9300 . ? C10B H10B 0.9300 . ? O1W H1W 0.8500 . ? O1W H2W 0.8500 . ? O2W H3W 0.8500 . ? O2W H44W 0.8500 . ? O3W H5W 0.8500 . ? O3W H6W 0.8500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1B Pd1 O1A 176.47(16) . . ? N1B Pd1 O1B 93.47(14) . . ? O1A Pd1 O1B 86.57(15) . . ? N1B Pd1 N1A 85.12(14) . . ? O1A Pd1 N1A 94.98(14) . . ? O1B Pd1 N1A 177.25(14) . . ? C1A O1A Pd1 128.7(3) . . ? C1B O1B Pd1 128.6(4) . . ? C4A N1A C3A 114.8(3) . . ? C4A N1A Pd1 105.4(3) . . ? C3A N1A Pd1 109.4(3) . . ? C4A N1A H1A 109.0 . . ? C3A N1A H1A 109.0 . . ? Pd1 N1A H1A 109.0 . . ? C3B N1B C4B 116.6(4) . . ? C3B N1B Pd1 115.5(3) . . ? C4B N1B Pd1 108.5(3) . . ? C3B N1B H1B 105.0 . . ? C4B N1B H1B 105.0 . . ? Pd1 N1B H1B 105.0 . . ? O2A C1A O1A 121.3(5) . . ? O2A C1A C2A 117.4(5) . . ? O1A C1A C2A 121.2(4) . . ? O2B C1B O1B 121.6(6) . . ? O2B C1B C2B 117.5(5) . . ? O1B C1B C2B 120.8(4) . . ? C3A C2A C1A 118.7(4) . . ? C3A C2A H2A1 107.6 . . ? C1A C2A H2A1 107.6 . . ? C3A C2A H2A2 107.6 . . ? C1A C2A H2A2 107.6 . . ? H2A1 C2A H2A2 107.1 . . ? C3B C2B C1B 115.9(4) . . ? C3B C2B H2B1 108.3 . . ? C1B C2B H2B1 108.3 . . ? C3B C2B H2B2 108.3 . . ? C1B C2B H2B2 108.3 . . ? H2B1 C2B H2B2 107.4 . . ? N1A C3A C2A 112.9(4) . . ? N1A C3A H3A1 109.0 . . ? C2A C3A H3A1 109.0 . . ? N1A C3A H3A2 109.0 . . ? C2A C3A H3A2 109.0 . . ? H3A1 C3A H3A2 107.8 . . ? N1B C3B C2B 110.6(4) . . ? N1B C3B H3B1 109.5 . . ? C2B C3B H3B1 109.5 . . ? N1B C3B H3B2 109.5 . . ? C2B C3B H3B2 109.5 . . ? H3B1 C3B H3B2 108.1 . . ? N1A C4A C5A 117.2(4) . . ? N1A C4A C4B 108.2(3) . . ? C5A C4A C4B 112.8(4) . . ? N1A C4A H4A 105.9 . . ? C5A C4A H4A 105.9 . . ? C4B C4A H4A 105.9 . . ? N1B C4B C5B 113.5(4) . . ? N1B C4B C4A 102.9(3) . . ? C5B C4B C4A 116.7(3) . . ? N1B C4B H4B 107.8 . . ? C5B C4B H4B 107.8 . . ? C4A C4B H4B 107.8 . . ? C6A C5A C10A 118.5(4) . . ? C6A C5A C4A 124.4(4) . . ? C10A C5A C4A 117.0(4) . . ? C6B C5B C10B 118.0(5) . . ? C6B C5B C4B 124.2(4) . . ? C10B C5B C4B 117.7(4) . . ? C5A C6A C7A 120.1(5) . . ? C5A C6A H6A 119.9 . . ? C7A C6A H6A 119.9 . . ? C5B C6B C7B 120.1(5) . . ? C5B C6B H6B 120.0 . . ? C7B C6B H6B 120.0 . . ? C8A C7A C6A 120.4(5) . . ? C8A C7A H7A 119.8 . . ? C6A C7A H7A 119.8 . . ? C8B C7B C6B 120.0(6) . . ? C8B C7B H7B 120.0 . . ? C6B C7B H7B 120.0 . . ? C7A C8A C9A 120.2(5) . . ? C7A C8A H8A 119.9 . . ? C9A C8A H8A 119.9 . . ? C9B C8B C7B 120.2(5) . . ? C9B C8B H8B 119.9 . . ? C7B C8B H8B 119.9 . . ? C8A C9A C10A 119.7(5) . . ? C8A C9A H9A 120.2 . . ? C10A C9A H9A 120.2 . . ? C8B C9B C10B 120.0(6) . . ? C8B C9B H9B 120.0 . . ? C10B C9B H9B 120.0 . . ? C9A C10A C5A 121.0(5) . . ? C9A C10A H10A 119.5 . . ? C5A C10A H10A 119.5 . . ? C9B C10B C5B 121.7(6) . . ? C9B C10B H10B 119.1 . . ? C5B C10B H10B 119.1 . . ? H1W O1W H2W 92.6 . . ? H3W O2W H44W 108.5 . . ? H5W O3W H6W 103.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1B Pd1 O1A C1A -83(3) . . . . ? O1B Pd1 O1A C1A -173.3(5) . . . . ? N1A Pd1 O1A C1A 8.9(5) . . . . ? N1B Pd1 O1B C1B -6.2(4) . . . . ? O1A Pd1 O1B C1B 170.3(4) . . . . ? N1A Pd1 O1B C1B -65(3) . . . . ? N1B Pd1 N1A C4A 14.4(3) . . . . ? O1A Pd1 N1A C4A -162.1(3) . . . . ? O1B Pd1 N1A C4A 73(3) . . . . ? N1B Pd1 N1A C3A 138.4(3) . . . . ? O1A Pd1 N1A C3A -38.1(3) . . . . ? O1B Pd1 N1A C3A -163(3) . . . . ? O1A Pd1 N1B C3B -117(2) . . . . ? O1B Pd1 N1B C3B -26.2(3) . . . . ? N1A Pd1 N1B C3B 151.5(3) . . . . ? O1A Pd1 N1B C4B 110(2) . . . . ? O1B Pd1 N1B C4B -159.3(3) . . . . ? N1A Pd1 N1B C4B 18.3(3) . . . . ? Pd1 O1A C1A O2A 179.6(4) . . . . ? Pd1 O1A C1A C2A -2.8(7) . . . . ? Pd1 O1B C1B O2B -176.7(3) . . . . ? Pd1 O1B C1B C2B 2.7(6) . . . . ? O2A C1A C2A C3A -156.7(5) . . . . ? O1A C1A C2A C3A 25.7(8) . . . . ? O2B C1B C2B C3B -146.5(4) . . . . ? O1B C1B C2B C3B 34.1(6) . . . . ? C4A N1A C3A C2A -175.0(4) . . . . ? Pd1 N1A C3A C2A 66.7(4) . . . . ? C1A C2A C3A N1A -62.5(6) . . . . ? C4B N1B C3B C2B -168.4(4) . . . . ? Pd1 N1B C3B C2B 62.4(5) . . . . ? C1B C2B C3B N1B -68.8(5) . . . . ? C3A N1A C4A C5A 66.4(5) . . . . ? Pd1 N1A C4A C5A -173.1(3) . . . . ? C3A N1A C4A C4B -164.8(4) . . . . ? Pd1 N1A C4A C4B -44.2(3) . . . . ? C3B N1B C4B C5B -50.7(5) . . . . ? Pd1 N1B C4B C5B 81.9(4) . . . . ? C3B N1B C4B C4A -177.8(4) . . . . ? Pd1 N1B C4B C4A -45.2(4) . . . . ? N1A C4A C4B N1B 59.7(4) . . . . ? C5A C4A C4B N1B -169.0(3) . . . . ? N1A C4A C4B C5B -65.3(5) . . . . ? C5A C4A C4B C5B 66.0(5) . . . . ? N1A C4A C5A C6A 25.7(6) . . . . ? C4B C4A C5A C6A -100.9(5) . . . . ? N1A C4A C5A C10A -156.3(4) . . . . ? C4B C4A C5A C10A 77.0(5) . . . . ? N1B C4B C5B C6B -43.7(6) . . . . ? C4A C4B C5B C6B 75.7(5) . . . . ? N1B C4B C5B C10B 133.1(4) . . . . ? C4A C4B C5B C10B -107.4(5) . . . . ? C10A C5A C6A C7A -0.1(7) . . . . ? C4A C5A C6A C7A 177.8(5) . . . . ? C10B C5B C6B C7B 0.6(7) . . . . ? C4B C5B C6B C7B 177.5(4) . . . . ? C5A C6A C7A C8A -0.2(8) . . . . ? C5B C6B C7B C8B -0.5(8) . . . . ? C6A C7A C8A C9A -1.3(9) . . . . ? C6B C7B C8B C9B 0.2(9) . . . . ? C7A C8A C9A C10A 3.0(8) . . . . ? C7B C8B C9B C10B -0.2(9) . . . . ? C8A C9A C10A C5A -3.3(8) . . . . ? C6A C5A C10A C9A 1.8(7) . . . . ? C4A C5A C10A C9A -176.2(5) . . . . ? C8B C9B C10B C5B 0.4(8) . . . . ? C6B C5B C10B C9B -0.6(7) . . . . ? C4B C5B C10B C9B -177.6(4) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 67.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.490 _refine_diff_density_min -0.535 _refine_diff_density_rms 0.073