#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010671.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2010671 loop_ _publ_author_name 'Noguchi, Kishie' 'Yuge, Hidetaka' 'Miyamoto, Takeshi Ken' _publ_section_title ; An organopalladium(II) compound including enolate oxygen- and sp^3^-carbon-bound 1,3-dimethylbarbiturate ligands: (1,2-diaminoethane)bis(1,3-dimethylbarbiturato)palladium(II) 5.5-hydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e40 _journal_page_last e41 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Pd (C6 H7 N2 O3)2(C2 H8 N2)], 5.5H2 O' _chemical_formula_moiety 'C14 H22 N6 O6 Pd, 5.5H2 O' _chemical_formula_sum 'C14 H33 N6 O11.5 Pd' _chemical_formula_weight 575.86 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 113.505(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 24.225(3) _cell_length_b 8.307(3) _cell_length_c 25.396(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 17.47 _cell_measurement_theta_min 16.77 _cell_volume 4686.6(18) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1993a) ; _computing_data_reduction 'TEXSAN PROCESS (Molecular Structure Corporation, 1993b)' _computing_publication_material 'SHELXL97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Rigaku AFC-7R' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'rotating Mo anticathode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents .018 _diffrn_reflns_av_sigmaI/netI .0493 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 6982 _diffrn_reflns_theta_full 30.0 _diffrn_reflns_theta_max 30.0 _diffrn_reflns_theta_min 2.6 _diffrn_standards_decay_% .9 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .859 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.632 _exptl_crystal_density_meas 1.67 _exptl_crystal_density_method 'flotation in CCl~4~/CHBr~3~' _exptl_crystal_description needle _exptl_crystal_F_000 2376 _exptl_crystal_size_max .25 _exptl_crystal_size_mid .12 _exptl_crystal_size_min .06 _refine_diff_density_max .46 _refine_diff_density_min -.49 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 327 _refine_ls_number_reflns 6837 _refine_ls_number_restraints 11 _refine_ls_restrained_S_all 1.016 _refine_ls_R_factor_all .068 _refine_ls_R_factor_gt .032 _refine_ls_shift/su_max .003 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0291P)^2^+1.9140P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .080 _reflns_number_gt 4810 _reflns_number_total 6837 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file qb0161.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_original_cell_volume 4686.4(15) _cod_database_code 2010671 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Pd .528342(8) .63116(2) .647353(8) .02633(5) Uani d . 1 Pd O12 .32679(10) .5978(3) .47730(8) .0533(6) Uani d . 1 O O14 .49194(10) .2878(3) .56484(9) .0497(5) Uani d . 1 O O16 .39987(10) .5533(3) .67019(8) .0499(6) Uani d . 1 O O22 .32746(9) 1.1185(3) .48312(8) .0462(5) Uani d . 1 O O24 .47979(8) .7749(2) .57938(8) .0355(4) Uani d . 1 O O26 .38871(10) 1.0881(3) .67730(9) .0522(6) Uani d . 1 O N1 .59892(10) .7951(3) .67728(10) .0378(5) Uani d . 1 N H1 .6177 .7998 .6531 .045 Uiso calc R 1 H H2 .5849 .8939 .6798 .045 Uiso calc R 1 H N2 .58289(9) .4947(3) .71319(9) .0327(5) Uani d . 1 N H7 .5701 .4963 .7420 .039 Uiso calc R 1 H H8 .5823 .3921 .7016 .039 Uiso calc R 1 H O1 .69871(12) .8507(4) .63392(10) .0581(7) Uani d D 1 O H11 .6942(17) .854(5) .6015(11) .070 Uiso d D 1 H H12 .7296(13) .811(5) .6514(16) .070 Uiso d D 1 H O2 .79057(12) .6500(4) .70120(11) .0610(7) Uani d D 1 O H21 .8246(12) .639(5) .7028(17) .073 Uiso d D 1 H H22 .7925(18) .650(5) .7348(11) .073 Uiso d D 1 H O3 .7274(2) .3862(5) .64117(12) .1102(14) Uani d D 1 O H31 .747(2) .472(5) .660(2) .132 Uiso d D 1 H H32 .709(2) .402(7) .6067(12) .132 Uiso d D 1 H O4 .69753(14) .1352(4) .68708(12) .0633(7) Uani d D 1 O H41 .7067(18) .221(4) .6743(17) .076 Uiso d D 1 H H42 .7028(19) .052(4) .6743(17) .076 Uiso d D 1 H O5 .57637(12) .1548(4) .66691(13) .0656(7) Uani d D 1 O H51 .6097(13) .163(5) .6641(18) .079 Uiso d D 1 H H52 .5542(17) .185(5) .6352(12) .079 Uiso d D 1 H O6 .5000 1.2469(5) .7500 .0641(10) Uani d SD 1 O H61 .4747(14) 1.170(4) .7416(19) .077 Uiso d D 1 H N11 .36436(10) .5813(3) .57406(9) .0360(5) Uani d . 1 N N13 .41392(10) .4577(3) .52089(9) .0370(5) Uani d . 1 N N21 .35743(10) 1.1024(3) .58005(9) .0336(5) Uani d . 1 N N23 .40697(10) .9556(3) .53268(9) .0326(5) Uani d . 1 N C1 .64139(13) .7391(4) .73498(13) .0438(7) Uani d . 1 C H3 .6271 .7722 .7640 .053 Uiso calc R 1 H H4 .6809 .7858 .7444 .053 Uiso calc R 1 H C2 .64509(12) .5596(4) .73363(12) .0415(7) Uani d . 1 C H5 .6638 .5268 .7079 .050 Uiso calc R 1 H H6 .6692 .5187 .7717 .050 Uiso calc R 1 H C11 .31086(13) .6644(4) .57382(14) .0488(8) Uani d . 1 C H111 .2757 .6011 .5531 .059 Uiso calc R 1 H H112 .3072 .7675 .5556 .059 Uiso calc R 1 H H113 .3146 .6790 .6126 .059 Uiso calc R 1 H C12 .36629(12) .5485(4) .52138(11) .0363(6) Uani d . 1 C C13 .41512(15) .4232(4) .46450(12) .0508(8) Uani d . 1 C H131 .3776 .3753 .4399 .061 Uiso calc R 1 H H132 .4475 .3503 .4692 .061 Uiso calc R 1 H H133 .4210 .5216 .4476 .061 Uiso calc R 1 H C14 .45795(12) .3908(3) .56993(11) .0341(6) Uani d . 1 C C15 .46112(11) .4512(3) .62491(11) .0319(6) Uani d . 1 C H15 .4740 .3646 .6535 .038 Uiso calc R 1 H C16 .40789(12) .5303(4) .62637(11) .0334(6) Uani d . 1 C C21 .30710(13) 1.2055(4) .57626(14) .0453(7) Uani d . 1 C H211 .3170 1.2615 .6119 .054 Uiso calc R 1 H H212 .2719 1.1406 .5685 .054 Uiso calc R 1 H H213 .2993 1.2821 .5458 .054 Uiso calc R 1 H C22 .36213(12) 1.0621(3) .52921(12) .0342(6) Uani d . 1 C C23 .41402(14) .9190(4) .47898(12) .0458(7) Uani d . 1 C H231 .4461 .8428 .4866 .055 Uiso calc R 1 H H232 .4234 1.0161 .4637 .055 Uiso calc R 1 H H233 .3772 .8743 .4516 .055 Uiso calc R 1 H C24 .44432(11) .8821(3) .58403(11) .0312(5) Uani d . 1 C C25 .43921(12) .9299(4) .63368(11) .0352(6) Uani d . 1 C H25 .4655 .8867 .6685 .042 Uiso calc R 1 H C26 .39580(12) 1.0412(4) .63383(12) .0369(6) Uani d . 1 C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pd .02640(9) .02812(9) .02290(8) .00418(9) .00817(6) .00083(9) O12 .0474(12) .0711(17) .0288(10) .0100(12) .0020(9) .0051(11) O14 .0514(13) .0461(13) .0539(13) .0077(11) .0232(11) -.0082(11) O16 .0490(12) .0729(16) .0316(10) .0088(12) .0201(9) .0024(11) O22 .0427(11) .0581(14) .0342(10) .0199(11) .0116(9) .0137(10) O24 .0390(10) .0373(11) .0290(9) .0128(9) .0123(8) .0065(8) O26 .0477(12) .0730(16) .0328(10) .0162(12) .0128(9) -.0088(11) N1 .0357(12) .0352(13) .0403(13) -.0003(10) .0129(10) .0012(11) N2 .0342(11) .0353(12) .0267(10) .0048(10) .0099(9) .0004(9) O1 .0585(15) .0781(19) .0402(12) .0180(14) .0221(12) .0053(13) O2 .0534(14) .086(2) .0445(13) .0177(15) .0209(12) .0060(14) O3 .171(4) .092(3) .0387(15) -.043(3) .011(2) .0046(17) O4 .0702(17) .0676(19) .0568(15) -.0052(17) .0303(13) -.0072(15) O5 .0562(16) .0595(17) .0702(18) .0154(14) .0139(14) -.0001(14) O6 .059(2) .068(3) .056(2) .000 .0130(19) .000 N11 .0267(11) .0493(14) .0287(11) .0024(10) .0078(9) -.0007(10) N13 .0375(12) .0453(14) .0271(11) -.0063(11) .0117(9) -.0072(10) N21 .0303(11) .0367(13) .0323(11) .0059(10) .0112(9) .0015(10) N23 .0359(12) .0362(12) .0248(10) .0066(10) .0111(9) .0038(9) C1 .0371(16) .0501(19) .0372(16) -.0077(14) .0074(13) -.0028(13) C2 .0307(14) .0523(18) .0356(15) .0080(13) .0069(12) .0068(13) C11 .0350(15) .059(2) .0498(17) .0096(14) .0142(13) -.0009(15) C12 .0335(13) .0420(16) .0292(13) -.0044(12) .0081(11) -.0020(12) C13 .061(2) .061(2) .0327(15) -.0073(17) .0216(14) -.0122(15) C14 .0353(13) .0312(14) .0352(13) -.0005(12) .0134(11) -.0015(11) C15 .0305(13) .0359(14) .0261(12) .0015(11) .0078(10) .0021(11) C16 .0329(13) .0419(15) .0242(12) -.0029(12) .0102(10) -.0012(11) C21 .0392(16) .0480(18) .0492(17) .0140(14) .0181(14) .0023(15) C22 .0320(13) .0332(14) .0362(14) .0014(11) .0123(11) .0041(12) C23 .0507(18) .0530(19) .0356(15) .0152(15) .0192(13) .0101(14) C24 .0285(12) .0307(13) .0300(12) .0015(11) .0069(10) .0041(11) C25 .0324(13) .0417(15) .0260(12) .0093(12) .0057(10) .0022(11) C26 .0342(14) .0417(16) .0321(13) .0000(12) .0104(11) -.0046(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Pd Pd -.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag N1 Pd N2 83.91(9) yes N1 Pd C15 174.09(10) yes N1 Pd O24 92.20(9) yes N2 Pd C15 90.31(10) yes N2 Pd O24 174.85(8) yes C15 Pd O24 93.65(9) yes Pd C15 C14 104.0(2) yes Pd C15 C16 105.6(2) yes Pd O24 C24 120.8(2) yes Pd N1 C1 107.4(2) no Pd N2 C2 108.9(2) no N1 C1 C2 108.2(2) no N2 C2 C1 108.0(2) no C12 N11 C16 123.9(2) no C12 N11 C11 117.4(2) no C16 N11 C11 118.6(2) no C12 N13 C14 123.6(2) no C12 N13 C13 117.1(2) no C14 N13 C13 119.2(2) no O12 C12 N13 121.9(3) no O12 C12 N11 120.3(3) no N13 C12 N11 117.8(2) no O14 C14 N13 119.3(3) no O14 C14 C15 124.0(3) yes N13 C14 C15 116.7(2) no C14 C15 C16 118.0(2) yes O16 C16 N11 119.2(3) no O16 C16 C15 123.9(2) yes N11 C16 C15 116.9(2) no C22 N21 C26 123.5(2) no C22 N21 C21 117.3(2) no C26 N21 C21 119.1(2) no C22 N23 C24 122.8(2) no C22 N23 C23 117.0(2) no C24 N23 C23 120.2(2) no O22 C22 N23 121.9(3) no O22 C22 N21 121.2(3) no N23 C22 N21 116.9(2) no O24 C24 N23 115.4(2) no O24 C24 C25 126.7(2) yes N23 C24 C25 118.0(2) no C24 C25 C26 122.4(2) yes O26 C26 N21 118.5(3) no O26 C26 C25 125.3(3) yes N21 C26 C25 116.2(2) no C1 N1 H1 110.2 no Pd N1 H1 110.2 no C1 N1 H2 110.2 no Pd N1 H2 110.2 no H1 N1 H2 108.5 no N1 C1 H3 110.0 no C2 C1 H3 110.0 no N1 C1 H4 110.0 no C2 C1 H4 110.0 no H3 C1 H4 108.4 no N2 C2 H5 110.1 no C1 C2 H5 110.1 no N2 C2 H6 110.1 no C1 C2 H6 110.1 no H5 C2 H6 108.4 no C2 N2 H7 109.9 no Pd N2 H7 109.9 no C2 N2 H8 109.9 no Pd N2 H8 109.9 no H7 N2 H8 108.3 no H11 O1 H12 108(4) no H21 O2 H22 108(4) no H31 O3 H32 114(5) no H41 O4 H42 118(4) no H51 O5 H52 100(4) no N11 C11 H111 109.5 no N11 C11 H112 109.5 no H111 C11 H112 109.5 no N11 C11 H113 109.5 no H111 C11 H113 109.5 no H112 C11 H113 109.5 no N13 C13 H131 109.5 no N13 C13 H132 109.5 no H131 C13 H132 109.5 no N13 C13 H133 109.5 no H131 C13 H133 109.5 no H132 C13 H133 109.5 no C14 C15 H15 109.6 no C16 C15 H15 109.6 no Pd C15 H15 109.6 no N21 C21 H211 109.5 no N21 C21 H212 109.5 no H211 C21 H212 109.5 no N21 C21 H213 109.5 no H211 C21 H213 109.5 no H212 C21 H213 109.5 no N23 C23 H231 109.5 no N23 C23 H232 109.5 no H231 C23 H232 109.5 no N23 C23 H233 109.5 no H231 C23 H233 109.5 no H232 C23 H233 109.5 no C24 C25 H25 118.8 no C26 C25 H25 118.8 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Pd N1 2.078(2) yes Pd N2 2.016(2) yes Pd C15 2.115(3) yes Pd O24 2.042(2) yes N1 C1 1.490(4) no N2 C2 1.486(3) no C1 C2 1.495(5) no N11 C11 1.466(4) no N11 C12 1.384(3) no N11 C16 1.393(3) no N13 C12 1.383(4) no N13 C13 1.472(3) no N13 C14 1.392(3) no C14 C15 1.457(4) yes C15 C16 1.461(4) yes O12 C12 1.218(3) yes O14 C14 1.229(3) yes O16 C16 1.219(3) yes N21 C22 1.382(3) no N21 C26 1.405(3) no N21 C21 1.461(3) no N23 C22 1.376(3) no N23 C24 1.397(3) no N23 C23 1.472(3) no C24 C25 1.374(4) yes C25 C26 1.402(4) yes O22 C22 1.229(3) yes O24 C24 1.275(3) yes O26 C26 1.246(3) yes N1 H1 .90 no N1 H2 .90 no C1 H3 .97 no C1 H4 .97 no C2 H5 .97 no C2 H6 .97 no N2 H7 .90 no N2 H8 .90 no O1 H11 .79(2) no O1 H12 .78(2) no O2 H21 .81(2) no O2 H22 .84(2) no O3 H31 .88(3) no O3 H32 .82(3) no O4 H41 .85(2) no O4 H42 .80(2) no O5 H51 .84(2) no O5 H52 .81(2) no O6 H61 .85(2) no C11 H111 .96 no C11 H112 .96 no C11 H113 .96 no C13 H131 .96 no C13 H132 .96 no C13 H133 .96 no C15 H15 .98 no C21 H211 .96 no C21 H212 .96 no C21 H213 .96 no C23 H231 .96 no C23 H232 .96 no C23 H233 .96 no C25 H25 .93 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1 H11 O22 5_676 .79(2) 2.01(2) 2.793(3) 172(4) yes O1 H12 O2 . .78(2) 2.02(3) 2.760(4) 160(4) yes O2 H21 O26 3_545 .81(2) 1.95(3) 2.727(3) 159(4) yes O2 H22 O4 4_656 .84(2) 1.91(2) 2.738(4) 175(4) yes O3 H31 O2 . .88(3) 1.88(3) 2.758(5) 177(6) yes O3 H32 O12 5_666 .82(3) 1.96(3) 2.765(3) 169(6) yes O4 H41 O3 . .85(2) 1.78(3) 2.628(5) 173(4) yes O4 H42 O1 1_545 .80(2) 1.94(3) 2.727(4) 169(4) yes O5 H51 O4 . .84(2) 1.98(3) 2.776(4) 157(4) yes O5 H52 O14 . .81(2) 2.01(3) 2.810(4) 169(4) yes O6 H61 O26 . .85(2) 2.18(3) 2.907(3) 143(4) yes N1 H1 O1 . .90 2.24 3.065(4) 152 yes N1 H2 O5 1_565 .90 2.19 3.030(4) 155 yes N2 H7 O16 2_656 .90 2.11 2.863(3) 141 yes N2 H8 O5 . .90 2.14 3.038(4) 175 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag N2 Pd O24 C24 -129.1(9) no N1 Pd O24 C24 -88.4(2) no C15 Pd O24 C24 90.7(2) no N2 Pd N1 C1 -12.38(19) no O24 Pd N1 C1 170.99(19) no C15 Pd N1 C1 -.2(11) no O24 Pd N2 C2 24.7(10) no N1 Pd N2 C2 -16.27(18) no C15 Pd N2 C2 164.97(18) no Pd N1 C1 C2 38.6(3) no Pd N2 C2 C1 42.2(3) no N1 C1 C2 N2 -53.8(3) no C14 N13 C12 O12 -175.9(3) no C13 N13 C12 O12 .2(4) no C14 N13 C12 N11 3.6(4) no C13 N13 C12 N11 179.7(3) no C16 N11 C12 O12 -179.6(3) no C11 N11 C12 O12 5.1(4) no C16 N11 C12 N13 .9(4) no C11 N11 C12 N13 -174.3(3) no C12 N13 C14 O14 166.4(3) no C13 N13 C14 O14 -9.7(4) no C12 N13 C14 C15 -14.6(4) no C13 N13 C14 C15 169.4(3) no O14 C14 C15 C16 -160.0(3) no N13 C14 C15 C16 21.0(4) no O14 C14 C15 Pd 83.5(3) no N13 C14 C15 Pd -95.5(2) no N2 Pd C15 C14 -112.19(18) no O24 Pd C15 C14 64.51(18) no N1 Pd C15 C14 -124.3(9) no N2 Pd C15 C16 122.92(17) no O24 Pd C15 C16 -60.38(17) no N1 Pd C15 C16 110.8(10) no C12 N11 C16 O16 -173.9(3) no C11 N11 C16 O16 1.3(4) no C12 N11 C16 C15 6.1(4) no C11 N11 C16 C15 -178.7(3) no C14 C15 C16 O16 163.0(3) no Pd C15 C16 O16 -81.3(3) no C14 C15 C16 N11 -17.0(4) no Pd C15 C16 N11 98.7(2) no C24 N23 C22 O22 -175.8(3) no C23 N23 C22 O22 3.5(4) no C24 N23 C22 N21 3.8(4) no C23 N23 C22 N21 -176.9(3) no C26 N21 C22 O22 179.9(3) no C21 N21 C22 O22 4.2(4) no C26 N21 C22 N23 .3(4) no C21 N21 C22 N23 -175.4(3) no Pd O24 C24 C25 8.8(4) yes Pd O24 C24 N23 -170.63(17) no C22 N23 C24 O24 173.5(2) no C23 N23 C24 O24 -5.7(4) no C22 N23 C24 C25 -5.9(4) no C23 N23 C24 C25 174.9(3) no O24 C24 C25 C26 -175.5(3) no N23 C24 C25 C26 3.9(4) no C24 C25 C26 O26 179.4(3) no C24 C25 C26 N21 -.1(4) no C22 N21 C26 O26 178.3(3) no C21 N21 C26 O26 -6.1(4) no C22 N21 C26 C25 -2.1(4) no C21 N21 C26 C25 173.5(3) no