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The self-assembly of ditopic bis­(1H-imidazol-1-yl)benzene ligands (LH) and the complex (2,2′-bipyridyl-κ2N,N′)bis­(nitrato-κO)palladium(II) affords the supra­molecular coordination complex tris­[μ-bis­(1H-imidazol-1-yl)benzene-κ2N3:N3′]-triangulo-tris­[(2,2′-bipyridyl-κ2N,N′)palladium(II)] hexa­kis­(hexafluorido­phos­phate) aceto­nitrile hepta­solvate, [Pd3(C10H8N2)3(C12H10N4)3](PF6)6·7CH3CN, 2. The structure of 2 was characterized in aceto­nitrile-d3 by 1H/13C NMR spectroscopy and a DOSY experiment. The trimeric nature of supra­molecular coordination complex 2 in solution was ascertained by cold spray ionization mass spectrometry (CSI–MS) and confirmed in the solid state by X-ray structure analysis. The asymmetric unit of 2 comprises the trimetallic Pd complex, six PF6 counter-ions and seven aceto­nitrile solvent mol­ecules. Moreover, there is one cavity within the unit cell which could contain diethyl ether solvent mol­ecules, as suggested by the crystallization process. The packing is stabilized by weak inter- and intra­molecular C—H...N and C—H...F inter­actions. Inter­estingly, the crystal structure displays two distinct conformations for the LH ligand (i.e. syn and anti), with an all-syn-[Pd] coordination mode. This result is in contrast to the solution behaviour, where multiple structures with syn/anti-LH and syn/anti-[Pd] are a priori possible and expected to be in rapid equilibrium.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619004212/qp3020sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229619004212/qp3020Isup2.hkl
Contains datablock I

CCDC reference: 1886495

Computing details top

Data collection: CrysAlis PRO (Rigaku OD, 2016); cell refinement: CrysAlis PRO (Rigaku OD, 2016); data reduction: CrysAlis PRO (Rigaku OD, 2016); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015b).

Tris[µ-bis(1H-imidazol-1-yl)benzene-κ2N3:N3']-triangulo-tris[(2,2'-bipyridyl-κ2N,N')palladium(II)] hexakis(hexafluoridophosphate) acetonitrile heptasolvate top
Crystal data top
[Pd3(C10H8N2)3(C12H10N4)3](PF6)6·7C2H3NZ = 2
Mr = 2575.67F(000) = 2564
Triclinic, P1Dx = 1.564 Mg m3
a = 17.8173 (4) ÅMo Kα radiation, λ = 0.71073 Å
b = 18.0361 (4) ÅCell parameters from 16442 reflections
c = 18.0674 (4) Åθ = 3.6–28.2°
α = 105.211 (2)°µ = 0.69 mm1
β = 93.579 (2)°T = 173 K
γ = 100.586 (2)°Platelet, colourless
V = 5469.7 (2) Å30.37 × 0.31 × 0.16 mm
Data collection top
Rigaku Xcalibur Eos Gemini ultra
diffractometer
19228 independent reflections
Radiation source: Enhance (Mo) X-ray Source15197 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
Detector resolution: 16.1978 pixels mm-1θmax = 25.0°, θmin = 3.2°
ω scansh = 2121
Absorption correction: multi-scan
(CrysAlis PRO; Rigaku OD, 2016)
k = 2120
Tmin = 0.737, Tmax = 1.00l = 2021
50923 measured reflections
Refinement top
Refinement on F276 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.051H-atom parameters constrained
wR(F2) = 0.149 w = 1/[σ2(Fo2) + (0.0833P)2 + 7.4981P]
where P = (Fo2 + 2Fc2)/3
S = 1.10(Δ/σ)max = 0.002
19228 reflectionsΔρmax = 2.24 e Å3
1396 parametersΔρmin = 0.98 e Å3
Special details top

Geometry. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Pd10.35539 (2)0.59383 (2)0.08982 (2)0.02113 (10)
Pd20.32669 (2)0.01104 (2)0.37735 (2)0.02284 (10)
Pd30.09817 (2)0.60093 (2)0.76459 (2)0.02525 (10)
N110.3364 (2)0.5506 (2)0.0257 (2)0.0236 (8)
N120.3350 (2)0.6909 (2)0.0636 (2)0.0250 (8)
N130.3613 (2)0.6380 (2)0.2047 (2)0.0251 (8)
N140.3889 (2)0.4982 (2)0.1065 (2)0.0239 (8)
N150.3232 (2)0.6561 (2)0.3202 (2)0.0269 (8)
N160.3975 (2)0.3860 (2)0.1270 (2)0.0236 (8)
N210.3562 (2)0.0514 (2)0.4668 (2)0.0244 (8)
N220.4217 (2)0.0478 (2)0.3418 (2)0.0274 (8)
N230.3057 (2)0.0290 (2)0.2859 (2)0.0254 (8)
N240.2328 (2)0.0233 (2)0.4177 (2)0.0254 (8)
N250.3164 (2)0.1062 (2)0.2105 (2)0.0266 (8)
N260.1573 (2)0.0982 (2)0.4718 (2)0.0282 (8)
N310.1206 (2)0.7137 (2)0.8275 (2)0.0259 (8)
N320.1064 (2)0.5848 (2)0.8708 (2)0.0292 (9)
N330.0656 (2)0.4856 (2)0.7092 (2)0.0289 (8)
N340.0930 (2)0.6216 (2)0.6600 (2)0.0275 (8)
N350.0612 (2)0.3656 (2)0.6403 (2)0.0275 (8)
N360.1289 (2)0.6329 (2)0.5494 (2)0.0307 (9)
C1110.3325 (3)0.4759 (3)0.0660 (3)0.0327 (11)
H1110.34330.43950.03930.039*
C1120.3134 (3)0.4505 (3)0.1446 (3)0.0402 (12)
H1120.31000.39700.17180.048*
C1130.2994 (3)0.5033 (3)0.1835 (3)0.0437 (13)
H1130.28710.48690.23800.052*
C1140.3034 (3)0.5804 (3)0.1427 (3)0.0357 (11)
H1140.29380.61750.16900.043*
C1150.3214 (3)0.6033 (3)0.0638 (2)0.0261 (10)
C1210.3402 (3)0.7610 (3)0.1129 (3)0.0337 (11)
H1210.34820.76660.16670.040*
C1220.3344 (3)0.8266 (3)0.0880 (3)0.0406 (12)
H1220.33750.87610.12440.049*
C1230.3241 (3)0.8192 (3)0.0109 (3)0.0400 (12)
H1230.32080.86360.00710.048*
C1240.3186 (3)0.7463 (3)0.0410 (3)0.0340 (11)
H1240.31050.74000.09500.041*
C1250.3250 (2)0.6823 (3)0.0136 (3)0.0273 (10)
C1310.3034 (3)0.6210 (3)0.2441 (2)0.0250 (9)
H1310.25470.58860.22180.030*
C1320.4214 (3)0.6859 (3)0.2586 (3)0.0346 (11)
H1320.47080.70710.24750.041*
C1330.3979 (3)0.6972 (3)0.3296 (3)0.0353 (11)
H1330.42730.72770.37700.042*
C1410.3505 (3)0.4348 (3)0.1208 (2)0.0248 (9)
H1410.29710.42500.12600.030*
C1420.4638 (3)0.4892 (3)0.1036 (3)0.0312 (10)
H1420.50490.52580.09380.037*
C1430.4698 (3)0.4208 (3)0.1166 (3)0.0318 (11)
H1430.51510.40040.11830.038*
C1610.3767 (3)0.3126 (3)0.1458 (2)0.0260 (10)
C1620.4259 (3)0.2960 (3)0.1981 (3)0.0308 (10)
H1620.47250.33230.22090.037*
C1630.4069 (3)0.2262 (3)0.2173 (3)0.0304 (10)
H1630.44140.21290.25160.036*
C1640.3374 (3)0.1758 (3)0.1863 (2)0.0252 (9)
C1650.2881 (3)0.1924 (3)0.1330 (3)0.0355 (11)
H1650.24100.15670.11110.043*
C1660.3084 (3)0.2613 (3)0.1123 (3)0.0328 (11)
H1660.27570.27320.07540.039*
C2110.3172 (3)0.0526 (3)0.5281 (3)0.0313 (11)
H2110.27160.03210.53160.038*
C2120.3418 (3)0.0829 (3)0.5863 (3)0.0366 (12)
H2120.31310.08390.62880.044*
C2130.4088 (3)0.1117 (3)0.5813 (3)0.0387 (12)
H2130.42710.13190.62090.046*
C2140.4490 (3)0.1106 (3)0.5181 (3)0.0339 (11)
H2140.49500.13020.51390.041*
C2150.4212 (3)0.0807 (2)0.4610 (3)0.0265 (10)
C2210.4498 (3)0.0454 (3)0.2751 (3)0.0337 (11)
H2210.42540.02160.24190.040*
C2220.5123 (3)0.0758 (3)0.2533 (3)0.0431 (13)
H2220.53010.07490.20500.052*
C2230.5492 (3)0.1080 (3)0.3027 (3)0.0429 (13)
H2230.59330.12880.28900.052*
C2240.5218 (3)0.1099 (3)0.3717 (3)0.0372 (12)
H2240.54700.13170.40620.045*
C2250.4577 (3)0.0801 (2)0.3904 (3)0.0273 (10)
C2310.3372 (3)0.0997 (3)0.2812 (2)0.0264 (10)
H2310.36950.13980.32150.032*
C2320.2627 (3)0.0109 (3)0.2162 (3)0.0310 (10)
H2320.23350.06310.20340.037*
C2330.2688 (3)0.0362 (3)0.1691 (3)0.0337 (11)
H2330.24510.02370.11760.040*
C2410.2272 (3)0.0960 (3)0.4498 (3)0.0311 (10)
H2410.26720.14080.45650.037*
C2420.1633 (3)0.0237 (3)0.4192 (3)0.0446 (13)
H2420.15060.07930.39950.054*
C2430.1164 (3)0.0216 (3)0.4528 (3)0.0470 (14)
H2430.06500.00450.46180.056*
C2610.1313 (3)0.1658 (3)0.5137 (3)0.0275 (10)
C2620.0836 (3)0.1595 (3)0.5703 (3)0.0368 (11)
H2620.06710.11030.58040.044*
C2630.0602 (3)0.2260 (3)0.6122 (3)0.0366 (12)
H2630.02780.22280.65150.044*
C2640.0846 (3)0.2967 (3)0.5961 (3)0.0312 (10)
C2650.1316 (3)0.3028 (3)0.5396 (3)0.0441 (13)
H2650.14830.35200.52960.053*
C2660.1546 (4)0.2359 (3)0.4971 (3)0.0473 (15)
H2660.18610.23890.45700.057*
C3110.1275 (3)0.7773 (3)0.8003 (3)0.0327 (11)
H3110.12830.77030.74640.039*
C3120.1332 (3)0.8512 (3)0.8477 (3)0.0391 (12)
H3120.13750.89490.82700.047*
C3130.1327 (3)0.8619 (3)0.9265 (3)0.0449 (13)
H3130.13650.91290.96040.054*
C3140.1267 (3)0.7981 (3)0.9548 (3)0.0361 (11)
H3140.12590.80451.00860.043*
C3150.1218 (3)0.7247 (3)0.9051 (3)0.0290 (10)
C3210.1036 (3)0.5171 (3)0.8875 (3)0.0405 (12)
H3210.09740.47060.84600.049*
C3220.1093 (4)0.5108 (3)0.9614 (3)0.0465 (14)
H3220.10660.46120.97130.056*
C3230.1190 (4)0.5791 (4)1.0215 (3)0.0494 (14)
H3230.12330.57691.07350.059*
C3240.1225 (3)0.6496 (3)1.0055 (3)0.0413 (12)
H3240.12910.69681.04630.050*
C3250.1162 (3)0.6515 (3)0.9292 (3)0.0301 (10)
C3310.1042 (3)0.4383 (3)0.6661 (3)0.0297 (10)
H3310.15520.45370.65490.036*
C3320.0058 (3)0.4408 (3)0.7107 (3)0.0358 (11)
H3320.04600.45950.73710.043*
C3330.0090 (3)0.3666 (3)0.6685 (3)0.0364 (11)
H3330.05120.32340.65990.044*
C3410.1527 (3)0.6330 (3)0.6213 (3)0.0301 (10)
H3410.20490.64020.64150.036*
C3420.0285 (3)0.6136 (4)0.6110 (3)0.0429 (13)
H3420.02300.60510.62310.052*
C3430.0506 (3)0.6199 (4)0.5426 (3)0.0527 (16)
H3430.01760.61600.49770.063*
C3610.1784 (3)0.6405 (3)0.4911 (2)0.0294 (10)
C3620.2303 (4)0.7083 (3)0.4993 (3)0.0479 (15)
H3620.23360.75170.54340.057*
C3630.2786 (4)0.7133 (3)0.4424 (3)0.0513 (16)
H3630.31490.76060.44750.062*
C3640.2740 (3)0.6503 (3)0.3790 (2)0.0269 (10)
C3650.2215 (3)0.5816 (3)0.3712 (3)0.0386 (12)
H3650.21820.53810.32710.046*
C3660.1739 (3)0.5763 (3)0.4277 (3)0.0394 (12)
H3660.13820.52880.42320.047*
P10.58401 (9)0.73355 (8)0.09936 (8)0.0400 (3)
F110.5104 (2)0.7604 (2)0.1329 (2)0.0748 (11)
F120.6550 (3)0.7024 (3)0.0662 (3)0.1023 (17)
F130.6271 (4)0.8191 (3)0.1288 (5)0.168 (3)
F140.6067 (4)0.7194 (5)0.1772 (3)0.166 (3)
F150.5399 (3)0.6468 (3)0.0717 (4)0.1159 (19)
F160.5599 (5)0.7450 (4)0.0209 (3)0.151 (3)
P20.64533 (8)0.23456 (10)0.25505 (8)0.0469 (4)
F210.5946 (2)0.2737 (3)0.2073 (3)0.0791 (13)
F220.6973 (2)0.1929 (3)0.2979 (2)0.0821 (13)
F230.6448 (3)0.2947 (3)0.3336 (3)0.1090 (18)
F240.5709 (2)0.1777 (3)0.2667 (3)0.0937 (16)
F250.6505 (3)0.1731 (3)0.1745 (2)0.0905 (14)
F260.72065 (19)0.2899 (2)0.2400 (2)0.0630 (10)
P30.42979 (9)0.28349 (9)0.48217 (9)0.0478 (4)
F310.4069 (3)0.1879 (3)0.4620 (3)0.1037 (17)
F320.4481 (3)0.3728 (2)0.5105 (3)0.1027 (16)
F330.4314 (3)0.2750 (4)0.5683 (3)0.121 (2)
F340.5184 (2)0.2833 (3)0.4917 (3)0.0927 (15)
F350.4301 (3)0.2857 (4)0.3988 (2)0.128 (2)
F360.3423 (3)0.2805 (4)0.4760 (5)0.147 (3)
P40.15420 (10)0.76149 (10)0.23326 (10)0.0505 (4)
F410.0937 (4)0.8004 (4)0.2766 (3)0.119 (2)
F420.2041 (3)0.7107 (3)0.1772 (3)0.0853 (13)
F430.2274 (4)0.8219 (4)0.2714 (3)0.154 (3)
F440.1623 (2)0.7134 (4)0.2914 (3)0.115 (2)
F450.0789 (3)0.6944 (3)0.1875 (3)0.0849 (13)
F460.1453 (3)0.8026 (2)0.1652 (2)0.0853 (14)
P50.10019 (10)0.10467 (12)0.37982 (11)0.0618 (5)
F510.0186 (4)0.1578 (6)0.3957 (5)0.196 (4)
F520.1802 (3)0.0482 (4)0.3641 (4)0.131 (2)
F530.1150 (4)0.1335 (4)0.4658 (3)0.128 (2)
F540.0645 (4)0.0359 (4)0.3970 (4)0.146 (3)
F550.1361 (4)0.1713 (4)0.3609 (3)0.130 (2)
F560.0879 (3)0.0749 (3)0.2924 (3)0.1019 (16)
P60.11837 (8)0.60652 (8)0.86078 (8)0.0379 (3)
F610.0723 (2)0.6047 (3)0.7882 (2)0.0804 (13)
F620.1651 (3)0.6075 (4)0.9318 (2)0.1038 (18)
F630.0520 (5)0.6801 (6)0.9018 (7)0.106 (4)0.6
F640.0656 (6)0.5563 (8)0.8858 (8)0.081 (3)0.6
F650.1802 (6)0.5367 (8)0.8180 (8)0.123 (5)0.6
F660.1654 (6)0.6656 (8)0.8375 (8)0.090 (3)0.6
F63A0.0515 (7)0.6071 (14)0.9211 (8)0.096 (6)0.4
F64A0.1265 (15)0.5119 (6)0.8342 (9)0.099 (5)0.4
F65A0.1929 (6)0.5910 (17)0.8021 (6)0.098 (6)0.4
F66A0.109 (2)0.6936 (7)0.8901 (11)0.180 (12)0.4
N1000.1681 (4)0.3877 (3)0.3979 (3)0.0664 (16)
C1000.2819 (4)0.3491 (5)0.3263 (4)0.0694 (19)
H10A0.31500.39640.32020.104*
H10B0.26260.31250.27530.104*
H10C0.31160.32390.35620.104*
C1010.2177 (4)0.3704 (3)0.3664 (3)0.0480 (14)
N2000.1764 (4)0.1553 (4)0.2955 (4)0.0734 (17)
C2000.0616 (4)0.2109 (6)0.2578 (6)0.097 (3)
H20A0.04060.23580.30470.146*
H20B0.02190.16790.22470.146*
H20C0.07810.24980.22990.146*
C2010.1274 (4)0.1796 (4)0.2789 (4)0.0561 (16)
N3000.1320 (4)0.6636 (4)0.1977 (4)0.0817 (19)
C3000.0675 (7)0.7376 (7)0.1040 (6)0.134 (4)
H30A0.08580.78650.10840.200*
H30B0.07990.70420.05060.200*
H30C0.01160.74990.11810.200*
C3010.1053 (5)0.6958 (5)0.1565 (5)0.076 (2)
N4000.5425 (4)0.9887 (3)0.1171 (3)0.0669 (16)
C4000.5226 (4)0.8796 (3)0.0477 (3)0.0519 (15)
H40A0.57240.86780.03430.078*
H40B0.48880.83220.08170.078*
H40C0.49900.89760.00050.078*
C4010.5338 (3)0.9406 (3)0.0869 (3)0.0455 (13)
N5000.7041 (4)0.9992 (4)0.0290 (4)0.088 (2)
C5000.6922 (7)1.0047 (6)0.1715 (5)0.117 (4)
H50A0.64001.01020.18250.176*
H50B0.72941.05000.20460.176*
H50C0.70230.95640.18150.176*
C5010.6994 (5)1.0010 (5)0.0905 (5)0.080 (2)
N6000.7235 (3)0.5036 (4)0.3855 (4)0.0713 (16)
C6000.6318 (5)0.4533 (5)0.4754 (5)0.092 (3)
H60A0.58050.43090.44700.139*
H60B0.62880.49670.52030.139*
H60C0.65150.41270.49290.139*
C6010.6837 (4)0.4826 (4)0.4246 (4)0.0637 (18)
N8000.0837 (5)0.9501 (7)1.0991 (5)0.132 (4)
C8000.0453 (5)0.9654 (5)1.2360 (5)0.079 (2)
H80A0.03650.91431.24690.119*
H80B0.00180.98621.24020.119*
H80C0.08681.00201.27320.119*
C8010.0659 (5)0.9567 (5)1.1610 (5)0.081 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd10.02667 (19)0.02394 (19)0.01746 (17)0.00851 (14)0.00658 (13)0.01073 (13)
Pd20.0315 (2)0.02070 (18)0.01988 (18)0.00896 (14)0.00661 (13)0.00862 (13)
Pd30.0287 (2)0.0308 (2)0.01974 (18)0.01004 (15)0.01075 (13)0.00846 (14)
N110.0247 (19)0.027 (2)0.0217 (18)0.0085 (16)0.0063 (15)0.0087 (15)
N120.029 (2)0.029 (2)0.0232 (19)0.0109 (16)0.0077 (15)0.0134 (16)
N130.032 (2)0.027 (2)0.0206 (18)0.0080 (16)0.0070 (15)0.0115 (15)
N140.029 (2)0.025 (2)0.0228 (19)0.0086 (16)0.0051 (15)0.0121 (15)
N150.034 (2)0.030 (2)0.0193 (19)0.0059 (17)0.0066 (15)0.0103 (15)
N160.0243 (19)0.025 (2)0.0256 (19)0.0080 (16)0.0061 (15)0.0119 (15)
N210.033 (2)0.0175 (18)0.0238 (19)0.0053 (16)0.0035 (15)0.0068 (14)
N220.033 (2)0.025 (2)0.0237 (19)0.0063 (17)0.0019 (16)0.0070 (15)
N230.033 (2)0.024 (2)0.0234 (19)0.0090 (16)0.0056 (16)0.0101 (15)
N240.030 (2)0.025 (2)0.0248 (19)0.0097 (16)0.0054 (15)0.0097 (15)
N250.032 (2)0.026 (2)0.0240 (19)0.0079 (17)0.0061 (16)0.0101 (16)
N260.034 (2)0.026 (2)0.026 (2)0.0067 (17)0.0059 (16)0.0072 (16)
N310.025 (2)0.032 (2)0.0211 (19)0.0075 (16)0.0057 (15)0.0073 (15)
N320.033 (2)0.036 (2)0.024 (2)0.0120 (18)0.0110 (16)0.0119 (17)
N330.032 (2)0.031 (2)0.025 (2)0.0090 (17)0.0111 (16)0.0073 (16)
N340.033 (2)0.029 (2)0.0230 (19)0.0080 (17)0.0085 (16)0.0097 (16)
N350.029 (2)0.031 (2)0.0250 (19)0.0114 (17)0.0094 (16)0.0071 (16)
N360.030 (2)0.044 (2)0.0202 (19)0.0082 (18)0.0067 (16)0.0119 (17)
C1110.039 (3)0.034 (3)0.027 (2)0.011 (2)0.006 (2)0.008 (2)
C1120.046 (3)0.040 (3)0.032 (3)0.014 (2)0.003 (2)0.002 (2)
C1130.048 (3)0.058 (4)0.020 (2)0.010 (3)0.001 (2)0.005 (2)
C1140.035 (3)0.051 (3)0.025 (2)0.009 (2)0.002 (2)0.019 (2)
C1150.024 (2)0.037 (3)0.023 (2)0.008 (2)0.0056 (17)0.0160 (19)
C1210.045 (3)0.033 (3)0.029 (3)0.013 (2)0.010 (2)0.014 (2)
C1220.051 (3)0.028 (3)0.049 (3)0.018 (2)0.009 (2)0.013 (2)
C1230.043 (3)0.037 (3)0.055 (3)0.018 (2)0.011 (2)0.032 (3)
C1240.037 (3)0.041 (3)0.034 (3)0.010 (2)0.008 (2)0.024 (2)
C1250.022 (2)0.037 (3)0.031 (2)0.010 (2)0.0070 (18)0.021 (2)
C1310.030 (2)0.027 (2)0.019 (2)0.0073 (19)0.0029 (18)0.0080 (18)
C1320.029 (3)0.042 (3)0.031 (3)0.001 (2)0.005 (2)0.014 (2)
C1330.035 (3)0.042 (3)0.023 (2)0.005 (2)0.000 (2)0.007 (2)
C1410.023 (2)0.031 (2)0.024 (2)0.0070 (19)0.0070 (17)0.0141 (19)
C1420.030 (3)0.031 (3)0.038 (3)0.008 (2)0.011 (2)0.017 (2)
C1430.026 (2)0.037 (3)0.039 (3)0.011 (2)0.013 (2)0.017 (2)
C1610.032 (3)0.029 (2)0.024 (2)0.012 (2)0.0113 (19)0.0144 (19)
C1620.030 (3)0.028 (3)0.038 (3)0.009 (2)0.005 (2)0.012 (2)
C1630.033 (3)0.032 (3)0.032 (3)0.013 (2)0.001 (2)0.016 (2)
C1640.033 (3)0.023 (2)0.025 (2)0.0109 (19)0.0084 (19)0.0101 (18)
C1650.037 (3)0.036 (3)0.033 (3)0.000 (2)0.002 (2)0.018 (2)
C1660.035 (3)0.036 (3)0.033 (3)0.004 (2)0.002 (2)0.022 (2)
C2110.042 (3)0.026 (2)0.028 (2)0.009 (2)0.011 (2)0.0085 (19)
C2120.053 (3)0.033 (3)0.025 (2)0.004 (2)0.006 (2)0.014 (2)
C2130.054 (3)0.030 (3)0.034 (3)0.003 (2)0.009 (2)0.018 (2)
C2140.039 (3)0.030 (3)0.034 (3)0.006 (2)0.001 (2)0.013 (2)
C2150.034 (3)0.017 (2)0.029 (2)0.0036 (19)0.0027 (19)0.0084 (18)
C2210.040 (3)0.038 (3)0.026 (2)0.011 (2)0.010 (2)0.010 (2)
C2220.044 (3)0.047 (3)0.041 (3)0.014 (3)0.017 (2)0.011 (2)
C2230.044 (3)0.049 (3)0.039 (3)0.020 (3)0.012 (2)0.009 (2)
C2240.041 (3)0.030 (3)0.044 (3)0.013 (2)0.005 (2)0.012 (2)
C2250.034 (3)0.015 (2)0.031 (2)0.0030 (19)0.0005 (19)0.0074 (18)
C2310.032 (3)0.027 (2)0.023 (2)0.009 (2)0.0042 (18)0.0096 (18)
C2320.037 (3)0.026 (2)0.031 (3)0.007 (2)0.003 (2)0.0092 (19)
C2330.045 (3)0.033 (3)0.023 (2)0.006 (2)0.000 (2)0.010 (2)
C2410.036 (3)0.024 (2)0.034 (3)0.005 (2)0.012 (2)0.0086 (19)
C2420.040 (3)0.028 (3)0.062 (4)0.003 (2)0.016 (3)0.005 (2)
C2430.034 (3)0.032 (3)0.066 (4)0.003 (2)0.015 (3)0.002 (3)
C2610.030 (3)0.030 (3)0.026 (2)0.013 (2)0.0079 (19)0.0093 (19)
C2620.038 (3)0.033 (3)0.040 (3)0.007 (2)0.012 (2)0.010 (2)
C2630.034 (3)0.043 (3)0.035 (3)0.014 (2)0.014 (2)0.008 (2)
C2640.035 (3)0.034 (3)0.026 (2)0.012 (2)0.007 (2)0.006 (2)
C2650.060 (4)0.037 (3)0.046 (3)0.019 (3)0.028 (3)0.018 (2)
C2660.063 (4)0.057 (4)0.041 (3)0.035 (3)0.036 (3)0.023 (3)
C3110.031 (3)0.036 (3)0.034 (3)0.006 (2)0.006 (2)0.015 (2)
C3120.039 (3)0.036 (3)0.043 (3)0.005 (2)0.001 (2)0.016 (2)
C3130.046 (3)0.034 (3)0.048 (3)0.007 (2)0.002 (3)0.002 (2)
C3140.036 (3)0.040 (3)0.027 (3)0.007 (2)0.002 (2)0.001 (2)
C3150.022 (2)0.035 (3)0.029 (2)0.004 (2)0.0043 (18)0.008 (2)
C3210.059 (4)0.038 (3)0.032 (3)0.016 (3)0.016 (2)0.015 (2)
C3220.063 (4)0.045 (3)0.040 (3)0.014 (3)0.012 (3)0.022 (3)
C3230.063 (4)0.062 (4)0.030 (3)0.012 (3)0.007 (3)0.026 (3)
C3240.048 (3)0.049 (3)0.025 (3)0.006 (3)0.005 (2)0.009 (2)
C3250.026 (2)0.041 (3)0.026 (2)0.008 (2)0.0069 (18)0.011 (2)
C3310.034 (3)0.032 (3)0.028 (2)0.010 (2)0.012 (2)0.011 (2)
C3320.036 (3)0.035 (3)0.040 (3)0.012 (2)0.017 (2)0.010 (2)
C3330.031 (3)0.041 (3)0.042 (3)0.008 (2)0.015 (2)0.015 (2)
C3410.029 (3)0.040 (3)0.024 (2)0.009 (2)0.0046 (19)0.012 (2)
C3420.027 (3)0.071 (4)0.040 (3)0.015 (3)0.010 (2)0.027 (3)
C3430.036 (3)0.098 (5)0.034 (3)0.021 (3)0.003 (2)0.031 (3)
C3610.032 (3)0.038 (3)0.020 (2)0.007 (2)0.0045 (18)0.0115 (19)
C3620.068 (4)0.037 (3)0.027 (3)0.005 (3)0.020 (3)0.003 (2)
C3630.066 (4)0.039 (3)0.035 (3)0.013 (3)0.024 (3)0.001 (2)
C3640.032 (3)0.034 (3)0.018 (2)0.008 (2)0.0071 (18)0.0123 (19)
C3650.050 (3)0.037 (3)0.027 (3)0.004 (2)0.014 (2)0.006 (2)
C3660.049 (3)0.033 (3)0.033 (3)0.002 (2)0.014 (2)0.007 (2)
P10.0539 (9)0.0272 (7)0.0396 (8)0.0066 (6)0.0206 (6)0.0086 (6)
F110.070 (3)0.084 (3)0.080 (3)0.033 (2)0.030 (2)0.024 (2)
F120.100 (4)0.087 (3)0.144 (4)0.050 (3)0.078 (3)0.037 (3)
F130.103 (4)0.056 (3)0.292 (9)0.021 (3)0.069 (5)0.030 (4)
F140.210 (7)0.280 (9)0.061 (3)0.178 (7)0.018 (4)0.051 (4)
F150.121 (4)0.048 (3)0.163 (5)0.011 (3)0.034 (4)0.018 (3)
F160.295 (9)0.157 (5)0.078 (3)0.158 (6)0.079 (4)0.075 (4)
P20.0360 (8)0.0757 (11)0.0360 (8)0.0038 (7)0.0018 (6)0.0335 (7)
F210.038 (2)0.126 (4)0.098 (3)0.023 (2)0.008 (2)0.071 (3)
F220.075 (3)0.116 (4)0.081 (3)0.016 (2)0.000 (2)0.074 (3)
F230.142 (5)0.114 (4)0.065 (3)0.017 (3)0.054 (3)0.012 (3)
F240.056 (2)0.139 (4)0.096 (3)0.020 (3)0.009 (2)0.082 (3)
F250.146 (4)0.080 (3)0.049 (2)0.017 (3)0.010 (2)0.028 (2)
F260.0414 (19)0.101 (3)0.055 (2)0.0005 (18)0.0037 (16)0.049 (2)
P30.0462 (9)0.0403 (8)0.0502 (9)0.0087 (7)0.0081 (7)0.0044 (6)
F310.078 (3)0.063 (3)0.162 (5)0.007 (2)0.028 (3)0.032 (3)
F320.155 (5)0.052 (3)0.093 (3)0.031 (3)0.005 (3)0.001 (2)
F330.101 (4)0.175 (6)0.124 (4)0.021 (4)0.019 (3)0.108 (4)
F340.053 (2)0.130 (4)0.108 (4)0.014 (3)0.005 (2)0.062 (3)
F350.132 (5)0.224 (7)0.045 (3)0.083 (5)0.010 (3)0.034 (3)
F360.051 (3)0.147 (5)0.294 (9)0.022 (3)0.005 (4)0.151 (6)
P40.0534 (10)0.0503 (9)0.0619 (10)0.0171 (8)0.0227 (8)0.0317 (8)
F410.139 (5)0.142 (5)0.129 (4)0.091 (4)0.078 (4)0.074 (4)
F420.083 (3)0.096 (3)0.082 (3)0.029 (3)0.019 (2)0.025 (2)
F430.180 (6)0.159 (5)0.054 (3)0.127 (5)0.027 (3)0.032 (3)
F440.054 (3)0.182 (5)0.160 (5)0.016 (3)0.017 (3)0.140 (5)
F450.074 (3)0.095 (3)0.082 (3)0.007 (2)0.001 (2)0.037 (2)
F460.134 (4)0.061 (2)0.052 (2)0.013 (2)0.005 (2)0.0243 (19)
P50.0510 (10)0.0911 (14)0.0627 (11)0.0221 (9)0.0176 (8)0.0475 (10)
F510.098 (5)0.303 (11)0.158 (6)0.073 (6)0.018 (4)0.103 (7)
F520.074 (4)0.141 (5)0.175 (6)0.007 (3)0.034 (4)0.046 (4)
F530.206 (7)0.133 (5)0.073 (3)0.055 (5)0.049 (4)0.056 (3)
F540.167 (6)0.223 (7)0.144 (5)0.141 (6)0.079 (4)0.134 (5)
F550.225 (7)0.128 (4)0.092 (4)0.101 (5)0.056 (4)0.073 (3)
F560.126 (4)0.141 (4)0.073 (3)0.069 (4)0.040 (3)0.056 (3)
P60.0277 (7)0.0481 (8)0.0412 (8)0.0140 (6)0.0071 (6)0.0130 (6)
F610.063 (3)0.119 (4)0.086 (3)0.042 (2)0.042 (2)0.051 (3)
F620.075 (3)0.217 (6)0.059 (3)0.079 (3)0.037 (2)0.066 (3)
F630.047 (5)0.055 (6)0.181 (10)0.010 (4)0.006 (5)0.013 (6)
F640.067 (6)0.104 (8)0.121 (9)0.052 (6)0.047 (6)0.085 (7)
F650.057 (6)0.082 (7)0.160 (11)0.031 (5)0.023 (6)0.058 (7)
F660.080 (6)0.146 (9)0.094 (7)0.088 (6)0.042 (5)0.070 (7)
F63A0.037 (6)0.160 (18)0.088 (10)0.023 (10)0.010 (6)0.032 (10)
F64A0.167 (17)0.055 (7)0.091 (10)0.029 (10)0.068 (11)0.031 (7)
F65A0.046 (7)0.24 (2)0.029 (5)0.061 (11)0.014 (4)0.042 (9)
F66A0.41 (4)0.048 (8)0.108 (14)0.103 (17)0.09 (2)0.015 (8)
N1000.075 (4)0.065 (4)0.078 (4)0.028 (3)0.035 (3)0.036 (3)
C1000.058 (4)0.084 (5)0.079 (5)0.026 (4)0.022 (4)0.033 (4)
C1010.057 (4)0.045 (3)0.049 (3)0.014 (3)0.013 (3)0.022 (3)
N2000.067 (4)0.084 (4)0.075 (4)0.035 (4)0.009 (3)0.017 (3)
C2000.054 (5)0.109 (7)0.155 (9)0.021 (5)0.005 (5)0.080 (7)
C2010.047 (4)0.057 (4)0.065 (4)0.010 (3)0.012 (3)0.018 (3)
N3000.097 (5)0.071 (4)0.078 (5)0.027 (4)0.005 (4)0.017 (4)
C3000.176 (12)0.120 (9)0.089 (7)0.006 (8)0.038 (7)0.039 (6)
C3010.094 (6)0.061 (5)0.064 (5)0.015 (4)0.017 (4)0.006 (4)
N4000.096 (5)0.054 (3)0.057 (3)0.013 (3)0.012 (3)0.028 (3)
C4000.066 (4)0.041 (3)0.053 (4)0.006 (3)0.015 (3)0.020 (3)
C4010.053 (4)0.046 (3)0.038 (3)0.013 (3)0.013 (3)0.011 (3)
N5000.097 (5)0.085 (5)0.073 (5)0.013 (4)0.011 (4)0.034 (4)
C5000.167 (10)0.095 (7)0.083 (6)0.024 (7)0.017 (6)0.046 (5)
C5010.085 (6)0.067 (5)0.079 (6)0.022 (4)0.016 (4)0.036 (4)
N6000.057 (4)0.093 (5)0.073 (4)0.012 (3)0.024 (3)0.036 (3)
C6000.100 (7)0.099 (6)0.105 (7)0.034 (5)0.066 (5)0.054 (5)
C6010.061 (4)0.080 (5)0.067 (4)0.030 (4)0.028 (4)0.034 (4)
N8000.098 (6)0.194 (10)0.076 (6)0.013 (6)0.003 (5)0.004 (6)
C8000.089 (6)0.078 (5)0.078 (5)0.029 (4)0.015 (4)0.024 (4)
C8010.062 (5)0.101 (6)0.077 (6)0.023 (4)0.001 (4)0.018 (5)
Geometric parameters (Å, º) top
Pd1—N132.007 (3)C232—C2331.348 (6)
Pd1—N112.010 (3)C242—C2431.338 (7)
Pd1—N142.013 (3)C261—C2661.371 (7)
Pd1—N122.017 (3)C261—C2621.384 (6)
Pd2—N242.002 (4)C262—C2631.390 (7)
Pd2—N232.009 (3)C263—C2641.381 (7)
Pd2—N222.010 (4)C264—C2651.374 (7)
Pd2—N212.017 (3)C265—C2661.396 (7)
Pd3—N312.005 (4)C311—C3121.365 (7)
Pd3—N332.014 (4)C312—C3131.386 (8)
Pd3—N322.015 (4)C313—C3141.367 (8)
Pd3—N342.019 (3)C314—C3151.376 (7)
N11—C1111.339 (6)C315—C3251.482 (7)
N11—C1151.365 (5)C321—C3221.370 (7)
N12—C1211.325 (6)C322—C3231.386 (8)
N12—C1251.359 (6)C323—C3241.368 (8)
N13—C1311.326 (6)C324—C3251.386 (7)
N13—C1321.388 (6)C332—C3331.344 (7)
N14—C1411.316 (6)C342—C3431.346 (7)
N14—C1421.377 (6)C361—C3621.357 (7)
N15—C1311.349 (6)C361—C3661.385 (7)
N15—C1331.374 (6)C362—C3631.392 (7)
N15—C3641.432 (5)C363—C3641.371 (7)
N16—C1411.341 (6)C364—C3651.376 (7)
N16—C1431.373 (6)C365—C3661.379 (7)
N16—C1611.440 (5)P1—F131.529 (5)
N21—C2111.347 (6)P1—F161.532 (5)
N21—C2151.357 (6)P1—F141.538 (5)
N22—C2211.341 (6)P1—F151.550 (5)
N22—C2251.362 (6)P1—F121.566 (4)
N23—C2311.322 (6)P1—F111.582 (4)
N23—C2321.375 (6)P2—F231.546 (5)
N24—C2411.313 (6)P2—F221.579 (4)
N24—C2421.372 (6)P2—F241.581 (4)
N25—C2311.349 (6)P2—F211.587 (4)
N25—C2331.380 (6)P2—F251.600 (5)
N25—C1641.429 (5)P2—F261.602 (4)
N26—C2411.334 (6)P3—F351.518 (5)
N26—C2431.381 (7)P3—F321.522 (4)
N26—C2611.429 (6)P3—F361.546 (5)
N31—C3111.350 (6)P3—F341.578 (4)
N31—C3151.363 (6)P3—F331.603 (5)
N32—C3211.326 (6)P3—F311.632 (5)
N32—C3251.351 (6)P4—F431.528 (5)
N33—C3311.319 (6)P4—F411.537 (5)
N33—C3321.381 (6)P4—F441.542 (4)
N34—C3411.324 (6)P4—F421.606 (5)
N34—C3421.369 (6)P4—F461.607 (4)
N35—C3311.338 (6)P4—F451.639 (5)
N35—C3331.382 (6)P5—F511.550 (6)
N35—C2641.437 (6)P5—F521.554 (6)
N36—C3411.340 (6)P5—F531.560 (5)
N36—C3431.364 (7)P5—F551.563 (5)
N36—C3611.434 (6)P5—F561.573 (5)
C111—C1121.373 (7)P5—F541.583 (5)
C112—C1131.370 (7)P6—F66A1.494 (10)
C113—C1141.378 (8)P6—F651.507 (7)
C114—C1151.375 (6)P6—F641.544 (7)
C115—C1251.463 (7)P6—F63A1.560 (10)
C121—C1221.390 (7)P6—F621.571 (4)
C122—C1231.362 (7)P6—F65A1.580 (9)
C123—C1241.382 (7)P6—F631.583 (7)
C124—C1251.390 (6)P6—F611.586 (4)
C132—C1331.350 (7)P6—F661.592 (6)
C142—C1431.335 (7)P6—F64A1.623 (9)
C161—C1621.376 (6)N100—C1011.129 (7)
C161—C1661.380 (7)C100—C1011.450 (9)
C162—C1631.382 (6)N200—C2011.104 (8)
C163—C1641.380 (7)C200—C2011.463 (10)
C164—C1651.388 (6)N300—C3011.135 (10)
C165—C1661.384 (6)C300—C3011.482 (14)
C211—C2121.389 (7)N400—C4011.133 (7)
C212—C2131.386 (8)C400—C4011.448 (8)
C213—C2141.388 (7)N500—C5011.113 (9)
C214—C2151.388 (6)C500—C5011.461 (12)
C215—C2251.471 (6)N600—C6011.117 (8)
C221—C2221.364 (7)C600—C6011.469 (9)
C222—C2231.380 (8)N800—C8011.164 (11)
C223—C2241.372 (7)C800—C8011.401 (11)
C224—C2251.374 (7)
N13—Pd1—N11173.25 (15)N31—C315—C325114.2 (4)
N13—Pd1—N1489.23 (14)C314—C315—C325124.6 (4)
N11—Pd1—N1494.34 (14)N32—C321—C322123.3 (5)
N13—Pd1—N1295.81 (14)C321—C322—C323117.9 (5)
N11—Pd1—N1281.38 (14)C324—C323—C322119.7 (5)
N14—Pd1—N12171.43 (14)C323—C324—C325119.3 (5)
N24—Pd2—N2388.49 (14)N32—C325—C324120.9 (5)
N24—Pd2—N22176.89 (14)N32—C325—C315115.2 (4)
N23—Pd2—N2294.61 (15)C324—C325—C315123.9 (5)
N24—Pd2—N2195.85 (14)N33—C331—N35110.2 (4)
N23—Pd2—N21175.49 (15)C333—C332—N33108.9 (4)
N22—Pd2—N2181.05 (14)C332—C333—N35106.3 (4)
N31—Pd3—N33173.23 (14)N34—C341—N36110.2 (4)
N31—Pd3—N3281.20 (15)C343—C342—N34108.1 (4)
N33—Pd3—N3294.60 (15)C342—C343—N36107.6 (4)
N31—Pd3—N3496.61 (15)C362—C361—C366121.0 (4)
N33—Pd3—N3487.69 (15)C362—C361—N36120.5 (4)
N32—Pd3—N34177.53 (16)C366—C361—N36118.5 (4)
C111—N11—C115119.2 (4)C361—C362—C363119.2 (5)
C111—N11—Pd1126.1 (3)C364—C363—C362120.2 (5)
C115—N11—Pd1114.5 (3)C363—C364—C365120.3 (4)
C121—N12—C125119.8 (4)C363—C364—N15120.0 (4)
C121—N12—Pd1126.4 (3)C365—C364—N15119.7 (4)
C125—N12—Pd1113.3 (3)C364—C365—C366119.6 (5)
C131—N13—C132106.4 (4)C365—C366—C361119.7 (5)
C131—N13—Pd1122.4 (3)F13—P1—F1691.0 (5)
C132—N13—Pd1131.1 (3)F13—P1—F1490.8 (5)
C141—N14—C142106.3 (4)F16—P1—F14178.2 (5)
C141—N14—Pd1131.6 (3)F13—P1—F15178.5 (4)
C142—N14—Pd1122.0 (3)F16—P1—F1590.2 (4)
C131—N15—C133107.5 (4)F14—P1—F1588.0 (4)
C131—N15—C364125.0 (4)F13—P1—F1294.5 (3)
C133—N15—C364127.6 (4)F16—P1—F1289.6 (3)
C141—N16—C143107.5 (4)F14—P1—F1290.4 (3)
C141—N16—C161126.2 (4)F15—P1—F1286.3 (3)
C143—N16—C161126.2 (4)F13—P1—F1188.4 (3)
C211—N21—C215119.6 (4)F16—P1—F1191.4 (3)
C211—N21—Pd2126.2 (3)F14—P1—F1188.5 (3)
C215—N21—Pd2114.2 (3)F15—P1—F1190.9 (3)
C221—N22—C225119.0 (4)F12—P1—F11177.0 (2)
C221—N22—Pd2126.1 (3)F23—P2—F2288.5 (3)
C225—N22—Pd2114.9 (3)F23—P2—F2492.3 (3)
C231—N23—C232107.3 (4)F22—P2—F2490.1 (2)
C231—N23—Pd2124.1 (3)F23—P2—F2194.8 (3)
C232—N23—Pd2128.4 (3)F22—P2—F21176.5 (3)
C241—N24—C242106.9 (4)F24—P2—F2190.8 (2)
C241—N24—Pd2125.8 (3)F23—P2—F25177.2 (3)
C242—N24—Pd2127.3 (3)F22—P2—F2589.7 (3)
C231—N25—C233107.7 (4)F24—P2—F2589.9 (3)
C231—N25—C164124.7 (4)F21—P2—F2586.9 (3)
C233—N25—C164127.4 (4)F23—P2—F2689.9 (3)
C241—N26—C243107.3 (4)F22—P2—F2690.2 (2)
C241—N26—C261126.8 (4)F24—P2—F26177.8 (3)
C243—N26—C261125.7 (4)F21—P2—F2688.8 (2)
C311—N31—C315118.4 (4)F25—P2—F2687.9 (2)
C311—N31—Pd3126.7 (3)F35—P3—F3291.2 (3)
C315—N31—Pd3114.6 (3)F35—P3—F3689.9 (4)
C321—N32—C325119.0 (4)F32—P3—F3691.9 (3)
C321—N32—Pd3126.7 (3)F35—P3—F3492.8 (3)
C325—N32—Pd3114.3 (3)F32—P3—F3489.9 (3)
C331—N33—C332106.8 (4)F36—P3—F34176.7 (3)
C331—N33—Pd3129.5 (3)F35—P3—F33175.7 (4)
C332—N33—Pd3123.7 (3)F32—P3—F3392.6 (3)
C341—N34—C342107.0 (4)F36—P3—F3392.0 (3)
C341—N34—Pd3124.8 (3)F34—P3—F3385.2 (3)
C342—N34—Pd3127.3 (3)F35—P3—F3195.4 (4)
C331—N35—C333107.7 (4)F32—P3—F31173.1 (3)
C331—N35—C264126.9 (4)F36—P3—F3186.0 (3)
C333—N35—C264125.2 (4)F34—P3—F3191.9 (3)
C341—N36—C343107.1 (4)F33—P3—F3181.0 (3)
C341—N36—C361124.7 (4)F43—P4—F41100.3 (4)
C343—N36—C361128.1 (4)F43—P4—F4492.2 (3)
N11—C111—C112122.0 (4)F41—P4—F4492.0 (3)
C113—C112—C111119.2 (5)F43—P4—F4289.9 (4)
C112—C113—C114119.4 (5)F41—P4—F42169.4 (3)
C115—C114—C113119.7 (5)F44—P4—F4290.1 (3)
N11—C115—C114120.5 (4)F43—P4—F4691.6 (3)
N11—C115—C125114.2 (4)F41—P4—F4692.4 (3)
C114—C115—C125125.2 (4)F44—P4—F46173.5 (3)
N12—C121—C122121.8 (4)F42—P4—F4684.7 (2)
C123—C122—C121119.4 (5)F43—P4—F45176.2 (3)
C122—C123—C124119.2 (4)F41—P4—F4583.3 (3)
C123—C124—C125119.5 (4)F44—P4—F4588.9 (3)
N12—C125—C124120.3 (4)F42—P4—F4586.4 (3)
N12—C125—C115116.1 (4)F46—P4—F4586.9 (2)
C124—C125—C115123.5 (4)F51—P5—F52177.4 (5)
N13—C131—N15110.5 (4)F51—P5—F5392.3 (4)
C133—C132—N13108.7 (4)F52—P5—F5388.1 (4)
C132—C133—N15107.0 (4)F51—P5—F5591.1 (5)
N14—C141—N16110.3 (4)F52—P5—F5591.5 (4)
C143—C142—N14109.3 (4)F53—P5—F5590.1 (3)
C142—C143—N16106.5 (4)F51—P5—F5689.2 (4)
C162—C161—C166121.5 (4)F52—P5—F5690.3 (3)
C162—C161—N16118.5 (4)F53—P5—F56178.3 (4)
C166—C161—N16120.0 (4)F55—P5—F5689.2 (3)
C161—C162—C163119.4 (4)F51—P5—F5489.5 (5)
C164—C163—C162119.5 (4)F52—P5—F5487.9 (4)
C163—C164—C165121.0 (4)F53—P5—F5491.0 (3)
C163—C164—N25118.8 (4)F55—P5—F54178.7 (4)
C165—C164—N25120.2 (4)F56—P5—F5489.6 (3)
C166—C165—C164119.3 (5)F65—P6—F6494.1 (8)
C161—C166—C165119.3 (4)F66A—P6—F63A91.3 (15)
N21—C211—C212121.7 (5)F66A—P6—F6282.9 (9)
C213—C212—C211118.9 (4)F65—P6—F6285.4 (5)
C212—C213—C214119.5 (4)F64—P6—F6292.5 (4)
C215—C214—C213119.2 (5)F63A—P6—F6281.6 (6)
N21—C215—C214121.1 (4)F66A—P6—F65A97.3 (15)
N21—C215—C225115.6 (4)F63A—P6—F65A169.5 (12)
C214—C215—C225123.3 (4)F62—P6—F65A93.4 (4)
N22—C221—C222122.3 (5)F65—P6—F63177.2 (7)
C221—C222—C223118.8 (5)F64—P6—F6386.4 (7)
C224—C223—C222119.7 (5)F62—P6—F6397.3 (5)
C223—C224—C225119.4 (5)F66A—P6—F6197.6 (8)
N22—C225—C224120.8 (4)F65—P6—F6193.7 (5)
N22—C225—C215114.3 (4)F64—P6—F6187.8 (4)
C224—C225—C215124.9 (4)F63A—P6—F6199.1 (6)
N23—C231—N25109.6 (4)F62—P6—F61179.1 (3)
C233—C232—N23108.9 (4)F65A—P6—F6185.8 (4)
C232—C233—N25106.4 (4)F63—P6—F6183.6 (5)
N24—C241—N26110.5 (4)F65—P6—F6691.5 (8)
C243—C242—N24108.8 (5)F64—P6—F66174.2 (7)
C242—C243—N26106.5 (5)F62—P6—F6689.3 (4)
C266—C261—C262121.4 (4)F63—P6—F6687.9 (7)
C266—C261—N26119.1 (4)F61—P6—F6690.5 (4)
C262—C261—N26119.5 (4)F66A—P6—F64A176.4 (12)
C261—C262—C263119.1 (5)F63A—P6—F64A85.6 (10)
C264—C263—C262119.4 (4)F62—P6—F64A95.1 (5)
C265—C264—C263121.4 (4)F65A—P6—F64A85.6 (12)
C265—C264—N35119.4 (4)F61—P6—F64A84.5 (5)
C263—C264—N35119.2 (4)N100—C101—C100179.3 (8)
C264—C265—C266119.2 (5)N200—C201—C200178.9 (8)
C261—C266—C265119.4 (4)N300—C301—C300177.7 (10)
N31—C311—C312122.2 (4)N400—C401—C400179.4 (7)
C311—C312—C313119.2 (5)N500—C501—C500178.7 (11)
C314—C313—C312119.2 (5)N600—C601—C600178.7 (8)
C313—C314—C315119.8 (5)N800—C801—C800179.2 (12)
N31—C315—C314121.2 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C114—H114···F26i0.952.403.344 (6)175
C124—H124···F26i0.952.543.482 (6)174
C131—H131···F65ii0.952.303.145 (9)147
C131—H131···F64Aii0.952.603.55 (2)174
C133—H133···F34iii0.952.583.375 (6)142
C141—H141···F62ii0.952.423.271 (6)150
C141—H141···F65ii0.952.503.375 (12)153
C141—H141···F65Aii0.952.353.223 (11)153
C142—H142···F150.952.303.129 (6)145
C163—H163···F240.952.523.334 (6)144
C214—H214···F31iv0.952.273.183 (7)162
C231—H231···F310.952.463.283 (7)145
C231—H231···F350.952.623.505 (8)155
C232—H232···F46v0.952.533.478 (6)175
C241—H241···F310.952.463.289 (7)145
C241—H241···F360.952.553.472 (7)164
C263—H263···F41ii0.952.623.535 (7)163
C265—H265···N1000.952.653.350 (7)131
C311—H311···F55ii0.952.443.285 (6)149
C312—H312···F56ii0.952.513.277 (7)138
C321—H321···N300ii0.952.543.363 (8)145
C324—H324···F46vi0.952.433.371 (7)170
C331—H331···N600iii0.952.383.330 (7)173
C332—H332···F64A0.952.443.370 (16)165
C333—H333···F44ii0.952.273.067 (6)141
C341—H341···F26iii0.952.363.102 (6)135
C342—H342···N100ii0.952.623.491 (8)152
C365—H365···F65ii0.952.603.473 (11)154
C100—H10C···F350.982.483.385 (9)154
C100—H10C···F360.982.553.447 (9)153
C200—H20C···F66ii0.982.573.501 (12)160
C300—H30B···F62vii0.982.573.493 (12)157
C300—H30C···F450.982.493.249 (13)135
C800—H80A···F41vi0.982.613.487 (9)149
C800—H80B···F56viii0.982.473.396 (9)158
C111—H111···F12i0.952.483.264 (7)140
C114—H114···F26i0.952.403.344 (6)175
C124—H124···F25i0.952.433.154 (6)133
C124—H124···F26i0.952.543.482 (6)174
C131—H131···F65ii0.952.303.145 (9)147
C131—H131···F64Aii0.952.603.55 (2)174
C132—H132···F110.952.583.279 (6)130
C133—H133···F34iii0.952.583.375 (6)142
C141—H141···F62ii0.952.423.271 (6)150
C141—H141···F65ii0.952.503.375 (12)153
C141—H141···F65Aii0.952.353.223 (11)153
C142—H142···F150.952.303.129 (6)145
C163—H163···F240.952.523.334 (6)144
C214—H214···F31iv0.952.273.183 (7)162
C221—H221···N400i0.952.553.278 (7)134
C231—H231···F310.952.463.283 (7)145
C231—H231···F350.952.623.505 (8)155
C232—H232···F46v0.952.533.478 (6)175
C241—H241···F310.952.463.289 (7)145
C241—H241···F360.952.553.472 (7)164
C263—H263···F41ii0.952.623.535 (7)163
C265—H265···N1000.952.653.350 (7)131
C311—H311···F55ii0.952.443.285 (6)149
C312—H312···F56ii0.952.513.277 (7)138
C321—H321···N300ii0.952.543.363 (8)145
C324—H324···F46vi0.952.433.371 (7)170
C331—H331···N600iii0.952.383.330 (7)173
C332—H332···F64A0.952.443.370 (16)165
C333—H333···F44ii0.952.273.067 (6)141
C341—H341···F26iii0.952.363.102 (6)135
C342—H342···N100ii0.952.623.491 (8)152
C365—H365···F65ii0.952.603.473 (11)154
C100—H10C···F350.982.483.385 (9)154
C100—H10C···F360.982.553.447 (9)153
C200—H20A···F510.982.593.219 (12)122
C200—H20C···F66ii0.982.573.501 (12)160
C300—H30B···F62vii0.982.573.493 (12)157
C300—H30C···F450.982.493.249 (13)135
C500—H50C···F130.982.493.201 (11)129
C800—H80A···F41vi0.982.613.487 (9)149
C800—H80B···F56viii0.982.473.396 (9)158
Symmetry codes: (i) x+1, y+1, z; (ii) x, y+1, z+1; (iii) x+1, y+1, z+1; (iv) x+1, y, z+1; (v) x, y1, z; (vi) x, y, z+1; (vii) x, y, z1; (viii) x, y+1, z+1.
Comparison of the torsion angle (°) between the square-planar geometry of the three Pd complexes and the bis((1H-imidazol-1-yl)benzene ligands top
N4/C3N2C3/N2/C6C6/C3N2C3N2/N4
Pd1···Pd283.8 (2)41.3 (2)29.5 (2)87.5 (1)
Pd2···Pd374.7 (2)36.1 (2)37.1 (2)70.9 (2)
Pd3···Pd180.0 (2)65.2 (2)34.6 (2)60.8 (1)
 

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