Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804030983/ob6443sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804030983/ob6443Isup2.hkl |
CCDC reference: 262221
Data collection: RAPID-AUTO (Rigaku, 2003); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004) and CRYSTALS (Watkin et al., 1996); program(s) used to solve structure: SIR97 (Altomare et al., 1999) and DIRDIF99 (Beurskens et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: CrystalStructure.
[Pd(C11H6O3)(C10H8N2)]·0.5H2O | F(000) = 1832 |
Mr = 457.77 | Dx = 1.759 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -p_2ybc | Cell parameters from 16615 reflections |
a = 21.399 (8) Å | θ = 3.2–27.4° |
b = 7.504 (5) Å | µ = 1.10 mm−1 |
c = 24.891 (16) Å | T = 293 K |
β = 120.15 (4)° | Needle, brown |
V = 3456 (4) Å3 | 0.40 × 0.05 × 0.05 mm |
Z = 8 |
Rigaku R-AXIS RAPID diffractometer | 7876 independent reflections |
Radiation source: fine-focus sealed tube | 3381 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.082 |
Detector resolution: 10.00 pixels mm-1 | θmax = 27.5°, θmin = 3.2° |
ω scans | h = −27→25 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −9→8 |
Tmin = 0.798, Tmax = 0.946 | l = −32→24 |
33195 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.031 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.044 | H-atom parameters constrained |
S = 0.66 | w = 1/[σ2(Fo2) + (0.0133P)2] where P = (Fo2 + 2Fc2)/3 |
7876 reflections | (Δ/σ)max = 0.001 |
496 parameters | Δρmax = 0.41 e Å−3 |
0 restraints | Δρmin = −0.39 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Pd1 | 0.342408 (15) | 0.51498 (3) | 0.058170 (12) | 0.03859 (8) | |
O11 | 0.24980 (11) | 0.6192 (2) | 0.03708 (9) | 0.0439 (6) | |
O12 | 0.38312 (11) | 0.5371 (3) | 0.14887 (9) | 0.0470 (6) | |
O13 | 0.38866 (13) | 0.6201 (3) | 0.23506 (10) | 0.0578 (7) | |
N11 | 0.43242 (15) | 0.4025 (3) | 0.06688 (13) | 0.0399 (7) | |
N12 | 0.31083 (15) | 0.4788 (3) | −0.03107 (11) | 0.0372 (7) | |
C11 | 0.16148 (18) | 0.7433 (4) | 0.05316 (15) | 0.0366 (9) | |
H11 | 0.1312 | 0.7444 | 0.0103 | 0.044* | |
C12 | 0.23152 (19) | 0.6783 (4) | 0.07768 (15) | 0.0331 (8) | |
C13 | 0.27804 (18) | 0.6792 (4) | 0.14359 (15) | 0.0326 (8) | |
C131 | 0.35390 (19) | 0.6080 (4) | 0.17787 (16) | 0.0402 (9) | |
C14 | 0.25107 (19) | 0.7465 (4) | 0.17976 (14) | 0.0385 (9) | |
H14 | 0.2815 | 0.7479 | 0.2226 | 0.046* | |
C15 | 0.1551 (2) | 0.8836 (4) | 0.19340 (16) | 0.0454 (9) | |
H15 | 0.1857 | 0.8880 | 0.2362 | 0.054* | |
C16 | 0.0869 (2) | 0.9454 (4) | 0.16865 (17) | 0.0502 (10) | |
H16 | 0.0713 | 0.9942 | 0.1942 | 0.060* | |
C17 | 0.0399 (2) | 0.9358 (4) | 0.10446 (18) | 0.0533 (10) | |
H17 | −0.0075 | 0.9752 | 0.0876 | 0.064* | |
C18 | 0.0632 (2) | 0.8684 (4) | 0.06600 (16) | 0.0453 (10) | |
H18 | 0.0314 | 0.8632 | 0.0234 | 0.054* | |
C19 | 0.13490 (19) | 0.8070 (4) | 0.09073 (16) | 0.0335 (8) | |
C110 | 0.18115 (19) | 0.8121 (4) | 0.15571 (16) | 0.0344 (8) | |
C112 | 0.4279 (2) | 0.3555 (4) | 0.01287 (16) | 0.0377 (9) | |
C113 | 0.4851 (2) | 0.2711 (4) | 0.01262 (17) | 0.0545 (11) | |
H113 | 0.4812 | 0.2359 | −0.0248 | 0.065* | |
C114 | 0.5478 (2) | 0.2390 (5) | 0.06763 (19) | 0.0603 (11) | |
H114 | 0.5868 | 0.1835 | 0.0679 | 0.072* | |
C115 | 0.5517 (2) | 0.2907 (4) | 0.12226 (18) | 0.0584 (11) | |
H115 | 0.5938 | 0.2717 | 0.1600 | 0.070* | |
C116 | 0.4930 (2) | 0.3704 (4) | 0.12082 (17) | 0.0493 (10) | |
H116 | 0.4955 | 0.4026 | 0.1579 | 0.059* | |
C122 | 0.35953 (19) | 0.3989 (4) | −0.04291 (16) | 0.0368 (9) | |
C123 | 0.3427 (2) | 0.3644 (4) | −0.10270 (17) | 0.0504 (10) | |
H123 | 0.3765 | 0.3107 | −0.1105 | 0.060* | |
C124 | 0.2758 (2) | 0.4094 (4) | −0.15096 (16) | 0.0537 (11) | |
H124 | 0.2640 | 0.3864 | −0.1917 | 0.064* | |
C125 | 0.22642 (19) | 0.4886 (4) | −0.13890 (15) | 0.0533 (10) | |
H125 | 0.1806 | 0.5186 | −0.1711 | 0.064* | |
C126 | 0.24628 (19) | 0.5228 (4) | −0.07796 (15) | 0.0475 (9) | |
H126 | 0.2134 | 0.5784 | −0.0694 | 0.057* | |
Pd2 | 0.246831 (15) | 0.42615 (3) | 0.484602 (12) | 0.04301 (8) | |
O21 | 0.15507 (12) | 0.3548 (3) | 0.41288 (10) | 0.0538 (7) | |
O22 | 0.28647 (12) | 0.5278 (3) | 0.43456 (10) | 0.0520 (6) | |
O23 | 0.29069 (12) | 0.5895 (3) | 0.35049 (10) | 0.0619 (7) | |
N21 | 0.33689 (15) | 0.4789 (3) | 0.56539 (12) | 0.0436 (7) | |
N22 | 0.21717 (17) | 0.3310 (3) | 0.54345 (13) | 0.0395 (7) | |
C21 | 0.06943 (19) | 0.3178 (4) | 0.30951 (16) | 0.0400 (9) | |
H21 | 0.0419 | 0.2556 | 0.3227 | 0.048* | |
C22 | 0.13639 (19) | 0.3804 (4) | 0.35372 (16) | 0.0395 (9) | |
C23 | 0.18038 (18) | 0.4672 (4) | 0.33316 (15) | 0.0364 (8) | |
C231 | 0.25644 (19) | 0.5323 (4) | 0.37458 (17) | 0.0455 (9) | |
C24 | 0.15184 (18) | 0.4908 (4) | 0.27013 (15) | 0.0382 (8) | |
H24 | 0.1805 | 0.5468 | 0.2569 | 0.046* | |
C25 | 0.05253 (19) | 0.4698 (4) | 0.16092 (15) | 0.0421 (9) | |
H25 | 0.0792 | 0.5340 | 0.1474 | 0.050* | |
C26 | −0.0134 (2) | 0.4120 (4) | 0.11887 (16) | 0.0476 (10) | |
H26 | −0.0319 | 0.4360 | 0.0769 | 0.057* | |
C27 | −0.0549 (2) | 0.3146 (4) | 0.13852 (17) | 0.0490 (10) | |
H27 | −0.1003 | 0.2719 | 0.1093 | 0.059* | |
C28 | −0.02842 (19) | 0.2829 (4) | 0.20021 (16) | 0.0435 (9) | |
H28 | −0.0565 | 0.2202 | 0.2126 | 0.052* | |
C29 | 0.04110 (19) | 0.3437 (4) | 0.24592 (16) | 0.0355 (9) | |
C210 | 0.08308 (18) | 0.4366 (4) | 0.22508 (15) | 0.0331 (8) | |
C212 | 0.3354 (2) | 0.4264 (4) | 0.61655 (17) | 0.0438 (9) | |
C213 | 0.3954 (2) | 0.4500 (5) | 0.67481 (17) | 0.0610 (11) | |
H213 | 0.3945 | 0.4116 | 0.7099 | 0.073* | |
C214 | 0.4566 (2) | 0.5305 (5) | 0.68092 (18) | 0.0689 (12) | |
H214 | 0.4970 | 0.5475 | 0.7200 | 0.083* | |
C215 | 0.4567 (2) | 0.5847 (5) | 0.6286 (2) | 0.0656 (12) | |
H215 | 0.4972 | 0.6398 | 0.6315 | 0.079* | |
C216 | 0.3962 (2) | 0.5566 (4) | 0.57143 (17) | 0.0492 (10) | |
H216 | 0.3966 | 0.5930 | 0.5359 | 0.059* | |
C222 | 0.2672 (2) | 0.3459 (4) | 0.60443 (18) | 0.0419 (10) | |
C223 | 0.2530 (2) | 0.2888 (4) | 0.64987 (17) | 0.0549 (11) | |
H223 | 0.2879 | 0.2981 | 0.6917 | 0.066* | |
C224 | 0.1858 (2) | 0.2175 (4) | 0.63195 (19) | 0.0582 (12) | |
H224 | 0.1747 | 0.1802 | 0.6619 | 0.070* | |
C225 | 0.1354 (2) | 0.2017 (4) | 0.57014 (19) | 0.0565 (11) | |
H225 | 0.0902 | 0.1531 | 0.5577 | 0.068* | |
C226 | 0.1528 (2) | 0.2591 (4) | 0.52629 (16) | 0.0497 (10) | |
H226 | 0.1191 | 0.2472 | 0.4843 | 0.060* | |
O1 | 0.35634 (14) | 0.3695 (3) | 0.29959 (11) | 0.0805 (9) | |
H1 | 0.3671 | 0.4499 | 0.2764 | 0.097* | |
H2 | 0.3310 | 0.4452 | 0.3121 | 0.097* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pd1 | 0.03391 (18) | 0.04380 (16) | 0.03828 (17) | 0.00217 (14) | 0.01830 (14) | 0.00346 (13) |
O11 | 0.0356 (16) | 0.0649 (15) | 0.0320 (15) | 0.0154 (12) | 0.0176 (13) | 0.0025 (11) |
O12 | 0.0391 (16) | 0.0645 (16) | 0.0363 (14) | 0.0063 (13) | 0.0180 (13) | 0.0034 (12) |
O13 | 0.0397 (18) | 0.0975 (19) | 0.0296 (15) | 0.0113 (14) | 0.0126 (14) | 0.0086 (13) |
N11 | 0.0292 (19) | 0.0444 (17) | 0.0383 (18) | 0.0028 (15) | 0.0111 (16) | 0.0040 (15) |
N12 | 0.0301 (18) | 0.0454 (17) | 0.0333 (17) | 0.0028 (15) | 0.0140 (15) | 0.0065 (14) |
C11 | 0.031 (3) | 0.038 (2) | 0.032 (2) | 0.0017 (18) | 0.010 (2) | 0.0024 (16) |
C12 | 0.033 (3) | 0.034 (2) | 0.035 (2) | −0.0030 (17) | 0.018 (2) | 0.0032 (16) |
C13 | 0.029 (2) | 0.036 (2) | 0.031 (2) | −0.0039 (17) | 0.013 (2) | 0.0045 (16) |
C131 | 0.027 (2) | 0.051 (2) | 0.038 (2) | −0.0055 (18) | 0.013 (2) | 0.0109 (19) |
C14 | 0.040 (3) | 0.046 (2) | 0.029 (2) | −0.0079 (19) | 0.016 (2) | −0.0011 (17) |
C15 | 0.048 (3) | 0.048 (2) | 0.040 (2) | −0.0041 (19) | 0.022 (2) | −0.0026 (17) |
C16 | 0.051 (3) | 0.053 (2) | 0.053 (3) | 0.001 (2) | 0.031 (2) | −0.005 (2) |
C17 | 0.049 (3) | 0.047 (2) | 0.071 (3) | 0.009 (2) | 0.036 (3) | 0.006 (2) |
C18 | 0.041 (3) | 0.046 (2) | 0.044 (2) | 0.0050 (19) | 0.018 (2) | 0.0046 (17) |
C19 | 0.030 (3) | 0.031 (2) | 0.039 (2) | 0.0012 (16) | 0.017 (2) | 0.0021 (16) |
C110 | 0.032 (3) | 0.037 (2) | 0.038 (2) | −0.0039 (17) | 0.020 (2) | −0.0022 (17) |
C112 | 0.037 (3) | 0.036 (2) | 0.044 (2) | 0.0026 (18) | 0.023 (2) | 0.0045 (17) |
C113 | 0.050 (3) | 0.061 (3) | 0.058 (3) | 0.008 (2) | 0.030 (3) | 0.001 (2) |
C114 | 0.045 (3) | 0.067 (3) | 0.075 (3) | 0.014 (2) | 0.034 (3) | 0.013 (2) |
C115 | 0.033 (3) | 0.069 (3) | 0.060 (3) | 0.009 (2) | 0.013 (2) | 0.014 (2) |
C116 | 0.045 (3) | 0.056 (3) | 0.048 (3) | 0.003 (2) | 0.024 (2) | 0.0072 (19) |
C122 | 0.031 (2) | 0.036 (2) | 0.045 (2) | 0.0006 (18) | 0.021 (2) | 0.0027 (18) |
C123 | 0.048 (3) | 0.060 (3) | 0.048 (3) | 0.008 (2) | 0.027 (2) | 0.001 (2) |
C124 | 0.070 (3) | 0.057 (2) | 0.039 (2) | 0.006 (2) | 0.031 (3) | −0.001 (2) |
C125 | 0.047 (3) | 0.068 (3) | 0.036 (2) | 0.011 (2) | 0.015 (2) | 0.005 (2) |
C126 | 0.050 (3) | 0.050 (2) | 0.044 (2) | 0.010 (2) | 0.024 (2) | 0.0062 (19) |
Pd2 | 0.0364 (2) | 0.04919 (17) | 0.04085 (17) | 0.00142 (15) | 0.01744 (16) | −0.00062 (14) |
O21 | 0.0404 (18) | 0.0854 (18) | 0.0285 (15) | −0.0227 (13) | 0.0119 (14) | 0.0003 (12) |
O22 | 0.0402 (16) | 0.0681 (17) | 0.0468 (16) | −0.0155 (13) | 0.0212 (14) | −0.0034 (13) |
O23 | 0.0371 (17) | 0.0952 (19) | 0.0596 (18) | −0.0230 (14) | 0.0290 (15) | −0.0024 (14) |
N21 | 0.035 (2) | 0.0440 (17) | 0.0474 (19) | 0.0038 (16) | 0.0175 (16) | −0.0120 (15) |
N22 | 0.038 (2) | 0.0418 (18) | 0.039 (2) | 0.0075 (15) | 0.0194 (18) | 0.0019 (14) |
C21 | 0.032 (3) | 0.046 (2) | 0.045 (2) | −0.0046 (18) | 0.021 (2) | 0.0023 (18) |
C22 | 0.029 (2) | 0.047 (2) | 0.038 (2) | −0.0023 (18) | 0.014 (2) | 0.0026 (18) |
C23 | 0.032 (2) | 0.036 (2) | 0.044 (2) | −0.0008 (17) | 0.021 (2) | −0.0022 (17) |
C231 | 0.037 (3) | 0.049 (2) | 0.051 (3) | 0.0009 (19) | 0.023 (2) | 0.000 (2) |
C24 | 0.039 (2) | 0.038 (2) | 0.047 (2) | −0.0006 (18) | 0.029 (2) | 0.0009 (18) |
C25 | 0.046 (3) | 0.042 (2) | 0.042 (2) | 0.0003 (19) | 0.025 (2) | 0.0005 (18) |
C26 | 0.045 (3) | 0.056 (2) | 0.041 (2) | 0.000 (2) | 0.021 (2) | −0.0019 (19) |
C27 | 0.038 (3) | 0.050 (2) | 0.049 (3) | −0.0021 (19) | 0.014 (2) | −0.0095 (19) |
C28 | 0.037 (3) | 0.045 (2) | 0.052 (3) | −0.0017 (19) | 0.024 (2) | 0.0004 (19) |
C29 | 0.033 (3) | 0.031 (2) | 0.042 (2) | 0.0006 (16) | 0.019 (2) | −0.0013 (16) |
C210 | 0.030 (2) | 0.0316 (19) | 0.039 (2) | 0.0015 (17) | 0.019 (2) | −0.0016 (16) |
C212 | 0.039 (3) | 0.048 (2) | 0.036 (2) | 0.016 (2) | 0.013 (2) | −0.0011 (19) |
C213 | 0.055 (3) | 0.070 (3) | 0.045 (3) | 0.018 (2) | 0.016 (3) | −0.001 (2) |
C214 | 0.047 (3) | 0.084 (3) | 0.050 (3) | 0.017 (3) | 0.005 (2) | −0.013 (2) |
C215 | 0.035 (3) | 0.076 (3) | 0.067 (3) | 0.004 (2) | 0.011 (3) | −0.015 (3) |
C216 | 0.045 (3) | 0.048 (2) | 0.052 (3) | 0.007 (2) | 0.022 (2) | −0.0024 (19) |
C222 | 0.044 (3) | 0.040 (2) | 0.038 (3) | 0.0163 (19) | 0.018 (2) | 0.0011 (18) |
C223 | 0.062 (4) | 0.058 (3) | 0.041 (3) | 0.016 (2) | 0.023 (3) | 0.002 (2) |
C224 | 0.078 (4) | 0.050 (3) | 0.064 (3) | 0.011 (2) | 0.048 (3) | 0.008 (2) |
C225 | 0.056 (3) | 0.055 (3) | 0.065 (3) | 0.005 (2) | 0.035 (3) | 0.006 (2) |
C226 | 0.044 (3) | 0.052 (2) | 0.049 (3) | 0.005 (2) | 0.020 (2) | 0.0038 (19) |
O1 | 0.096 (3) | 0.0889 (19) | 0.077 (2) | −0.0067 (16) | 0.059 (2) | 0.0100 (14) |
Pd1—O11 | 1.942 (2) | Pd2—O22 | 1.978 (2) |
Pd1—O12 | 1.977 (2) | Pd2—N22 | 1.998 (3) |
Pd1—N12 | 1.989 (3) | Pd2—N21 | 2.005 (3) |
Pd1—N11 | 2.012 (3) | O21—C22 | 1.332 (3) |
O11—C12 | 1.330 (3) | O22—C231 | 1.296 (4) |
O12—C131 | 1.284 (3) | O23—C231 | 1.234 (3) |
O13—C131 | 1.235 (4) | N21—C216 | 1.334 (4) |
N11—C116 | 1.339 (4) | N21—C212 | 1.349 (4) |
N11—C112 | 1.346 (4) | N22—C226 | 1.333 (4) |
N12—C126 | 1.326 (4) | N22—C222 | 1.353 (4) |
N12—C122 | 1.357 (3) | C21—C22 | 1.379 (4) |
C11—C12 | 1.392 (4) | C21—C29 | 1.395 (4) |
C11—C19 | 1.400 (4) | C21—H21 | 0.9300 |
C11—H11 | 0.9300 | C22—C23 | 1.434 (4) |
C12—C13 | 1.429 (4) | C23—C24 | 1.380 (4) |
C13—C14 | 1.386 (4) | C23—C231 | 1.505 (4) |
C13—C131 | 1.502 (4) | C24—C210 | 1.389 (4) |
C14—C110 | 1.393 (4) | C24—H24 | 0.9300 |
C14—H14 | 0.9300 | C25—C26 | 1.339 (4) |
C15—C16 | 1.349 (4) | C25—C210 | 1.411 (4) |
C15—C110 | 1.416 (4) | C25—H25 | 0.9300 |
C15—H15 | 0.9300 | C26—C27 | 1.412 (4) |
C16—C17 | 1.398 (4) | C26—H26 | 0.9300 |
C16—H16 | 0.9300 | C27—C28 | 1.364 (4) |
C17—C18 | 1.378 (4) | C27—H27 | 0.9300 |
C17—H17 | 0.9300 | C28—C29 | 1.420 (4) |
C18—C19 | 1.412 (4) | C28—H28 | 0.9300 |
C18—H18 | 0.9300 | C29—C210 | 1.425 (4) |
C19—C110 | 1.410 (4) | C212—C213 | 1.383 (4) |
C112—C113 | 1.380 (4) | C212—C222 | 1.463 (5) |
C112—C122 | 1.461 (4) | C213—C214 | 1.379 (5) |
C113—C114 | 1.374 (5) | C213—H213 | 0.9300 |
C113—H113 | 0.9300 | C214—C215 | 1.366 (4) |
C114—C115 | 1.375 (4) | C214—H214 | 0.9300 |
C114—H114 | 0.9300 | C215—C216 | 1.377 (4) |
C115—C116 | 1.375 (4) | C215—H215 | 0.9300 |
C115—H115 | 0.9300 | C216—H216 | 0.9300 |
C116—H116 | 0.9300 | C222—C223 | 1.379 (4) |
C122—C123 | 1.369 (4) | C223—C224 | 1.382 (5) |
C123—C124 | 1.371 (4) | C223—H223 | 0.9300 |
C123—H123 | 0.9300 | C224—C225 | 1.370 (5) |
C124—C125 | 1.371 (4) | C224—H224 | 0.9300 |
C124—H124 | 0.9300 | C225—C226 | 1.388 (4) |
C125—C126 | 1.378 (4) | C225—H225 | 0.9300 |
C125—H125 | 0.9300 | C226—H226 | 0.9300 |
C126—H126 | 0.9300 | O1—H1 | 0.94 |
Pd2—O21 | 1.951 (2) | O1—H2 | 0.94 |
O11—Pd1—O12 | 94.56 (9) | O21—Pd2—N22 | 91.62 (12) |
O11—Pd1—N12 | 91.42 (11) | O22—Pd2—N22 | 173.65 (11) |
O12—Pd1—N12 | 173.99 (10) | O21—Pd2—N21 | 171.95 (10) |
O11—Pd1—N11 | 171.81 (10) | O22—Pd2—N21 | 93.17 (11) |
O12—Pd1—N11 | 93.62 (11) | N22—Pd2—N21 | 80.48 (13) |
N12—Pd1—N11 | 80.39 (12) | C22—O21—Pd2 | 125.2 (2) |
C12—O11—Pd1 | 125.4 (2) | C231—O22—Pd2 | 127.9 (2) |
C131—O12—Pd1 | 128.1 (2) | C216—N21—C212 | 119.6 (3) |
C116—N11—C112 | 120.1 (3) | C216—N21—Pd2 | 125.4 (2) |
C116—N11—Pd1 | 125.2 (2) | C212—N21—Pd2 | 115.0 (2) |
C112—N11—Pd1 | 114.7 (2) | C226—N22—C222 | 120.1 (3) |
C126—N12—C122 | 119.5 (3) | C226—N22—Pd2 | 124.5 (3) |
C126—N12—Pd1 | 124.6 (2) | C222—N22—Pd2 | 115.4 (3) |
C122—N12—Pd1 | 115.8 (2) | C22—C21—C29 | 122.9 (3) |
C12—C11—C19 | 122.4 (3) | C22—C21—H21 | 118.6 |
C12—C11—H11 | 118.8 | C29—C21—H21 | 118.6 |
C19—C11—H11 | 118.8 | O21—C22—C21 | 116.6 (3) |
O11—C12—C11 | 116.5 (3) | O21—C22—C23 | 125.0 (3) |
O11—C12—C13 | 124.9 (3) | C21—C22—C23 | 118.4 (3) |
C11—C12—C13 | 118.5 (3) | C24—C23—C22 | 118.0 (3) |
C14—C13—C12 | 118.0 (3) | C24—C23—C231 | 116.5 (3) |
C14—C13—C131 | 116.4 (3) | C22—C23—C231 | 125.5 (3) |
C12—C13—C131 | 125.5 (3) | O23—C231—O22 | 119.8 (3) |
O13—C131—O12 | 119.8 (3) | O23—C231—C23 | 118.8 (3) |
O13—C131—C13 | 118.8 (3) | O22—C231—C23 | 121.4 (3) |
O12—C131—C13 | 121.4 (3) | C23—C24—C210 | 124.4 (3) |
C13—C14—C110 | 123.9 (3) | C23—C24—H24 | 117.8 |
C13—C14—H14 | 118.1 | C210—C24—H24 | 117.8 |
C110—C14—H14 | 118.1 | C26—C25—C210 | 122.3 (3) |
C16—C15—C110 | 121.5 (3) | C26—C25—H25 | 118.8 |
C16—C15—H15 | 119.2 | C210—C25—H25 | 118.8 |
C110—C15—H15 | 119.2 | C25—C26—C27 | 119.7 (3) |
C15—C16—C17 | 119.8 (3) | C25—C26—H26 | 120.1 |
C15—C16—H16 | 120.1 | C27—C26—H26 | 120.1 |
C17—C16—H16 | 120.1 | C28—C27—C26 | 120.1 (3) |
C18—C17—C16 | 120.6 (3) | C28—C27—H27 | 119.9 |
C18—C17—H17 | 119.7 | C26—C27—H27 | 119.9 |
C16—C17—H17 | 119.7 | C27—C28—C29 | 121.4 (3) |
C17—C18—C19 | 120.6 (3) | C27—C28—H28 | 119.3 |
C17—C18—H18 | 119.7 | C29—C28—H28 | 119.3 |
C19—C18—H18 | 119.7 | C21—C29—C28 | 123.2 (3) |
C11—C19—C110 | 119.2 (3) | C21—C29—C210 | 119.1 (3) |
C11—C19—C18 | 122.5 (3) | C28—C29—C210 | 117.7 (3) |
C110—C19—C18 | 118.3 (3) | C24—C210—C25 | 124.2 (3) |
C14—C110—C19 | 117.8 (3) | C24—C210—C29 | 117.1 (3) |
C14—C110—C15 | 123.0 (3) | C25—C210—C29 | 118.7 (3) |
C19—C110—C15 | 119.1 (3) | N21—C212—C213 | 120.1 (4) |
N11—C112—C113 | 120.4 (3) | N21—C212—C222 | 114.9 (3) |
N11—C112—C122 | 115.2 (3) | C213—C212—C222 | 125.0 (4) |
C113—C112—C122 | 124.4 (3) | C214—C213—C212 | 120.1 (4) |
C114—C113—C112 | 120.0 (3) | C214—C213—H213 | 119.9 |
C114—C113—H113 | 120.0 | C212—C213—H213 | 119.9 |
C112—C113—H113 | 120.0 | C215—C214—C213 | 118.8 (4) |
C113—C114—C115 | 118.7 (4) | C215—C214—H214 | 120.6 |
C113—C114—H114 | 120.6 | C213—C214—H214 | 120.6 |
C115—C114—H114 | 120.6 | C214—C215—C216 | 119.2 (4) |
C116—C115—C114 | 119.7 (4) | C214—C215—H215 | 120.4 |
C116—C115—H115 | 120.2 | C216—C215—H215 | 120.4 |
C114—C115—H115 | 120.2 | N21—C216—C215 | 122.1 (3) |
N11—C116—C115 | 121.1 (3) | N21—C216—H216 | 118.9 |
N11—C116—H116 | 119.5 | C215—C216—H216 | 118.9 |
C115—C116—H116 | 119.5 | N22—C222—C223 | 121.2 (4) |
N12—C122—C123 | 120.6 (3) | N22—C222—C212 | 114.2 (3) |
N12—C122—C112 | 113.8 (3) | C223—C222—C212 | 124.5 (4) |
C123—C122—C112 | 125.6 (3) | C222—C223—C224 | 118.6 (4) |
C122—C123—C124 | 119.6 (3) | C222—C223—H223 | 120.7 |
C122—C123—H123 | 120.2 | C224—C223—H223 | 120.7 |
C124—C123—H123 | 120.2 | C225—C224—C223 | 120.0 (4) |
C123—C124—C125 | 119.7 (3) | C225—C224—H224 | 120.0 |
C123—C124—H124 | 120.1 | C223—C224—H224 | 120.0 |
C125—C124—H124 | 120.1 | C224—C225—C226 | 119.0 (4) |
C124—C125—C126 | 118.4 (3) | C224—C225—H225 | 120.5 |
C124—C125—H125 | 120.8 | C226—C225—H225 | 120.5 |
C126—C125—H125 | 120.8 | N22—C226—C225 | 121.1 (4) |
N12—C126—C125 | 122.1 (3) | N22—C226—H226 | 119.5 |
N12—C126—H126 | 119.0 | C225—C226—H226 | 119.5 |
C125—C126—H126 | 119.0 | H1—O1—H2 | 100.1 |
O21—Pd2—O22 | 94.73 (10) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1···O13 | 0.94 | 1.84 | 2.777 (3) | 176 |
O1—H2···O23 | 0.94 | 1.91 | 2.844 (3) | 171 |