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The self-assembly of ditopic bis(1
H-imidazol-1-yl)benzene ligands (
LH) and the complex (2,2′-bipyridyl-κ
2N,
N′)bis(nitrato-κ
O)palladium(II) affords the supramolecular coordination complex tris[μ-bis(1
H-imidazol-1-yl)benzene-κ
2N3:
N3′]-
triangulo-tris[(2,2′-bipyridyl-κ
2N,
N′)palladium(II)] hexakis(hexafluoridophosphate) acetonitrile heptasolvate, [Pd
3(C
10H
8N
2)
3(C
12H
10N
4)
3](PF
6)
6·7CH
3CN,
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 PF
6− 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
CCDC reference: 1886495
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(1
H-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)6·7C2H3N | Z = 2 |
Mr = 2575.67 | F(000) = 2564 |
Triclinic, P1 | Dx = 1.564 Mg m−3 |
a = 17.8173 (4) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 18.0361 (4) Å | Cell parameters from 16442 reflections |
c = 18.0674 (4) Å | θ = 3.6–28.2° |
α = 105.211 (2)° | µ = 0.69 mm−1 |
β = 93.579 (2)° | T = 173 K |
γ = 100.586 (2)° | Platelet, colourless |
V = 5469.7 (2) Å3 | 0.37 × 0.31 × 0.16 mm |
Data collection top
Rigaku Xcalibur Eos Gemini ultra diffractometer | 19228 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 15197 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.028 |
Detector resolution: 16.1978 pixels mm-1 | θmax = 25.0°, θmin = 3.2° |
ω scans | h = −21→21 |
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2016) | k = −21→20 |
Tmin = 0.737, Tmax = 1.00 | l = −20→21 |
50923 measured reflections | |
Refinement top
Refinement on F2 | 76 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.051 | H-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 reflections | Δρmax = 2.24 e Å−3 |
1396 parameters | Δρmin = −0.98 e Å−3 |
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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
Pd1 | 0.35539 (2) | 0.59383 (2) | 0.08982 (2) | 0.02113 (10) | |
Pd2 | 0.32669 (2) | −0.01104 (2) | 0.37735 (2) | 0.02284 (10) | |
Pd3 | 0.09817 (2) | 0.60093 (2) | 0.76459 (2) | 0.02525 (10) | |
N11 | 0.3364 (2) | 0.5506 (2) | −0.0257 (2) | 0.0236 (8) | |
N12 | 0.3350 (2) | 0.6909 (2) | 0.0636 (2) | 0.0250 (8) | |
N13 | 0.3613 (2) | 0.6380 (2) | 0.2047 (2) | 0.0251 (8) | |
N14 | 0.3889 (2) | 0.4982 (2) | 0.1065 (2) | 0.0239 (8) | |
N15 | 0.3232 (2) | 0.6561 (2) | 0.3202 (2) | 0.0269 (8) | |
N16 | 0.3975 (2) | 0.3860 (2) | 0.1270 (2) | 0.0236 (8) | |
N21 | 0.3562 (2) | −0.0514 (2) | 0.4668 (2) | 0.0244 (8) | |
N22 | 0.4217 (2) | −0.0478 (2) | 0.3418 (2) | 0.0274 (8) | |
N23 | 0.3057 (2) | 0.0290 (2) | 0.2859 (2) | 0.0254 (8) | |
N24 | 0.2328 (2) | 0.0233 (2) | 0.4177 (2) | 0.0254 (8) | |
N25 | 0.3164 (2) | 0.1062 (2) | 0.2105 (2) | 0.0266 (8) | |
N26 | 0.1573 (2) | 0.0982 (2) | 0.4718 (2) | 0.0282 (8) | |
N31 | 0.1206 (2) | 0.7137 (2) | 0.8275 (2) | 0.0259 (8) | |
N32 | 0.1064 (2) | 0.5848 (2) | 0.8708 (2) | 0.0292 (9) | |
N33 | 0.0656 (2) | 0.4856 (2) | 0.7092 (2) | 0.0289 (8) | |
N34 | 0.0930 (2) | 0.6216 (2) | 0.6600 (2) | 0.0275 (8) | |
N35 | 0.0612 (2) | 0.3656 (2) | 0.6403 (2) | 0.0275 (8) | |
N36 | 0.1289 (2) | 0.6329 (2) | 0.5494 (2) | 0.0307 (9) | |
C111 | 0.3325 (3) | 0.4759 (3) | −0.0660 (3) | 0.0327 (11) | |
H111 | 0.3433 | 0.4395 | −0.0393 | 0.039* | |
C112 | 0.3134 (3) | 0.4505 (3) | −0.1446 (3) | 0.0402 (12) | |
H112 | 0.3100 | 0.3970 | −0.1718 | 0.048* | |
C113 | 0.2994 (3) | 0.5033 (3) | −0.1835 (3) | 0.0437 (13) | |
H113 | 0.2871 | 0.4869 | −0.2380 | 0.052* | |
C114 | 0.3034 (3) | 0.5804 (3) | −0.1427 (3) | 0.0357 (11) | |
H114 | 0.2938 | 0.6175 | −0.1690 | 0.043* | |
C115 | 0.3214 (3) | 0.6033 (3) | −0.0638 (2) | 0.0261 (10) | |
C121 | 0.3402 (3) | 0.7610 (3) | 0.1129 (3) | 0.0337 (11) | |
H121 | 0.3482 | 0.7666 | 0.1667 | 0.040* | |
C122 | 0.3344 (3) | 0.8266 (3) | 0.0880 (3) | 0.0406 (12) | |
H122 | 0.3375 | 0.8761 | 0.1244 | 0.049* | |
C123 | 0.3241 (3) | 0.8192 (3) | 0.0109 (3) | 0.0400 (12) | |
H123 | 0.3208 | 0.8636 | −0.0071 | 0.048* | |
C124 | 0.3186 (3) | 0.7463 (3) | −0.0410 (3) | 0.0340 (11) | |
H124 | 0.3105 | 0.7400 | −0.0950 | 0.041* | |
C125 | 0.3250 (2) | 0.6823 (3) | −0.0136 (3) | 0.0273 (10) | |
C131 | 0.3034 (3) | 0.6210 (3) | 0.2441 (2) | 0.0250 (9) | |
H131 | 0.2547 | 0.5886 | 0.2218 | 0.030* | |
C132 | 0.4214 (3) | 0.6859 (3) | 0.2586 (3) | 0.0346 (11) | |
H132 | 0.4708 | 0.7071 | 0.2475 | 0.041* | |
C133 | 0.3979 (3) | 0.6972 (3) | 0.3296 (3) | 0.0353 (11) | |
H133 | 0.4273 | 0.7277 | 0.3770 | 0.042* | |
C141 | 0.3505 (3) | 0.4348 (3) | 0.1208 (2) | 0.0248 (9) | |
H141 | 0.2971 | 0.4250 | 0.1260 | 0.030* | |
C142 | 0.4638 (3) | 0.4892 (3) | 0.1036 (3) | 0.0312 (10) | |
H142 | 0.5049 | 0.5258 | 0.0938 | 0.037* | |
C143 | 0.4698 (3) | 0.4208 (3) | 0.1166 (3) | 0.0318 (11) | |
H143 | 0.5151 | 0.4004 | 0.1183 | 0.038* | |
C161 | 0.3767 (3) | 0.3126 (3) | 0.1458 (2) | 0.0260 (10) | |
C162 | 0.4259 (3) | 0.2960 (3) | 0.1981 (3) | 0.0308 (10) | |
H162 | 0.4725 | 0.3323 | 0.2209 | 0.037* | |
C163 | 0.4069 (3) | 0.2262 (3) | 0.2173 (3) | 0.0304 (10) | |
H163 | 0.4414 | 0.2129 | 0.2516 | 0.036* | |
C164 | 0.3374 (3) | 0.1758 (3) | 0.1863 (2) | 0.0252 (9) | |
C165 | 0.2881 (3) | 0.1924 (3) | 0.1330 (3) | 0.0355 (11) | |
H165 | 0.2410 | 0.1567 | 0.1111 | 0.043* | |
C166 | 0.3084 (3) | 0.2613 (3) | 0.1123 (3) | 0.0328 (11) | |
H166 | 0.2757 | 0.2732 | 0.0754 | 0.039* | |
C211 | 0.3172 (3) | −0.0526 (3) | 0.5281 (3) | 0.0313 (11) | |
H211 | 0.2716 | −0.0321 | 0.5316 | 0.038* | |
C212 | 0.3418 (3) | −0.0829 (3) | 0.5863 (3) | 0.0366 (12) | |
H212 | 0.3131 | −0.0839 | 0.6288 | 0.044* | |
C213 | 0.4088 (3) | −0.1117 (3) | 0.5813 (3) | 0.0387 (12) | |
H213 | 0.4271 | −0.1319 | 0.6209 | 0.046* | |
C214 | 0.4490 (3) | −0.1106 (3) | 0.5181 (3) | 0.0339 (11) | |
H214 | 0.4950 | −0.1302 | 0.5139 | 0.041* | |
C215 | 0.4212 (3) | −0.0807 (2) | 0.4610 (3) | 0.0265 (10) | |
C221 | 0.4498 (3) | −0.0454 (3) | 0.2751 (3) | 0.0337 (11) | |
H221 | 0.4254 | −0.0216 | 0.2419 | 0.040* | |
C222 | 0.5123 (3) | −0.0758 (3) | 0.2533 (3) | 0.0431 (13) | |
H222 | 0.5301 | −0.0749 | 0.2050 | 0.052* | |
C223 | 0.5492 (3) | −0.1080 (3) | 0.3027 (3) | 0.0429 (13) | |
H223 | 0.5933 | −0.1288 | 0.2890 | 0.052* | |
C224 | 0.5218 (3) | −0.1099 (3) | 0.3717 (3) | 0.0372 (12) | |
H224 | 0.5470 | −0.1317 | 0.4062 | 0.045* | |
C225 | 0.4577 (3) | −0.0801 (2) | 0.3904 (3) | 0.0273 (10) | |
C231 | 0.3372 (3) | 0.0997 (3) | 0.2812 (2) | 0.0264 (10) | |
H231 | 0.3695 | 0.1398 | 0.3215 | 0.032* | |
C232 | 0.2627 (3) | −0.0109 (3) | 0.2162 (3) | 0.0310 (10) | |
H232 | 0.2335 | −0.0631 | 0.2034 | 0.037* | |
C233 | 0.2688 (3) | 0.0362 (3) | 0.1691 (3) | 0.0337 (11) | |
H233 | 0.2451 | 0.0237 | 0.1176 | 0.040* | |
C241 | 0.2272 (3) | 0.0960 (3) | 0.4498 (3) | 0.0311 (10) | |
H241 | 0.2672 | 0.1408 | 0.4565 | 0.037* | |
C242 | 0.1633 (3) | −0.0237 (3) | 0.4192 (3) | 0.0446 (13) | |
H242 | 0.1506 | −0.0793 | 0.3995 | 0.054* | |
C243 | 0.1164 (3) | 0.0216 (3) | 0.4528 (3) | 0.0470 (14) | |
H243 | 0.0650 | 0.0045 | 0.4618 | 0.056* | |
C261 | 0.1313 (3) | 0.1658 (3) | 0.5137 (3) | 0.0275 (10) | |
C262 | 0.0836 (3) | 0.1595 (3) | 0.5703 (3) | 0.0368 (11) | |
H262 | 0.0671 | 0.1103 | 0.5804 | 0.044* | |
C263 | 0.0602 (3) | 0.2260 (3) | 0.6122 (3) | 0.0366 (12) | |
H263 | 0.0278 | 0.2228 | 0.6515 | 0.044* | |
C264 | 0.0846 (3) | 0.2967 (3) | 0.5961 (3) | 0.0312 (10) | |
C265 | 0.1316 (3) | 0.3028 (3) | 0.5396 (3) | 0.0441 (13) | |
H265 | 0.1483 | 0.3520 | 0.5296 | 0.053* | |
C266 | 0.1546 (4) | 0.2359 (3) | 0.4971 (3) | 0.0473 (15) | |
H266 | 0.1861 | 0.2389 | 0.4570 | 0.057* | |
C311 | 0.1275 (3) | 0.7773 (3) | 0.8003 (3) | 0.0327 (11) | |
H311 | 0.1283 | 0.7703 | 0.7464 | 0.039* | |
C312 | 0.1332 (3) | 0.8512 (3) | 0.8477 (3) | 0.0391 (12) | |
H312 | 0.1375 | 0.8949 | 0.8270 | 0.047* | |
C313 | 0.1327 (3) | 0.8619 (3) | 0.9265 (3) | 0.0449 (13) | |
H313 | 0.1365 | 0.9129 | 0.9604 | 0.054* | |
C314 | 0.1267 (3) | 0.7981 (3) | 0.9548 (3) | 0.0361 (11) | |
H314 | 0.1259 | 0.8045 | 1.0086 | 0.043* | |
C315 | 0.1218 (3) | 0.7247 (3) | 0.9051 (3) | 0.0290 (10) | |
C321 | 0.1036 (3) | 0.5171 (3) | 0.8875 (3) | 0.0405 (12) | |
H321 | 0.0974 | 0.4706 | 0.8460 | 0.049* | |
C322 | 0.1093 (4) | 0.5108 (3) | 0.9614 (3) | 0.0465 (14) | |
H322 | 0.1066 | 0.4612 | 0.9713 | 0.056* | |
C323 | 0.1190 (4) | 0.5791 (4) | 1.0215 (3) | 0.0494 (14) | |
H323 | 0.1233 | 0.5769 | 1.0735 | 0.059* | |
C324 | 0.1225 (3) | 0.6496 (3) | 1.0055 (3) | 0.0413 (12) | |
H324 | 0.1291 | 0.6968 | 1.0463 | 0.050* | |
C325 | 0.1162 (3) | 0.6515 (3) | 0.9292 (3) | 0.0301 (10) | |
C331 | 0.1042 (3) | 0.4383 (3) | 0.6661 (3) | 0.0297 (10) | |
H331 | 0.1552 | 0.4537 | 0.6549 | 0.036* | |
C332 | −0.0058 (3) | 0.4408 (3) | 0.7107 (3) | 0.0358 (11) | |
H332 | −0.0460 | 0.4595 | 0.7371 | 0.043* | |
C333 | −0.0090 (3) | 0.3666 (3) | 0.6685 (3) | 0.0364 (11) | |
H333 | −0.0512 | 0.3234 | 0.6599 | 0.044* | |
C341 | 0.1527 (3) | 0.6330 (3) | 0.6213 (3) | 0.0301 (10) | |
H341 | 0.2049 | 0.6402 | 0.6415 | 0.036* | |
C342 | 0.0285 (3) | 0.6136 (4) | 0.6110 (3) | 0.0429 (13) | |
H342 | −0.0230 | 0.6051 | 0.6231 | 0.052* | |
C343 | 0.0506 (3) | 0.6199 (4) | 0.5426 (3) | 0.0527 (16) | |
H343 | 0.0176 | 0.6160 | 0.4977 | 0.063* | |
C361 | 0.1784 (3) | 0.6405 (3) | 0.4911 (2) | 0.0294 (10) | |
C362 | 0.2303 (4) | 0.7083 (3) | 0.4993 (3) | 0.0479 (15) | |
H362 | 0.2336 | 0.7517 | 0.5434 | 0.057* | |
C363 | 0.2786 (4) | 0.7133 (3) | 0.4424 (3) | 0.0513 (16) | |
H363 | 0.3149 | 0.7606 | 0.4475 | 0.062* | |
C364 | 0.2740 (3) | 0.6503 (3) | 0.3790 (2) | 0.0269 (10) | |
C365 | 0.2215 (3) | 0.5816 (3) | 0.3712 (3) | 0.0386 (12) | |
H365 | 0.2182 | 0.5381 | 0.3271 | 0.046* | |
C366 | 0.1739 (3) | 0.5763 (3) | 0.4277 (3) | 0.0394 (12) | |
H366 | 0.1382 | 0.5288 | 0.4232 | 0.047* | |
P1 | 0.58401 (9) | 0.73355 (8) | 0.09936 (8) | 0.0400 (3) | |
F11 | 0.5104 (2) | 0.7604 (2) | 0.1329 (2) | 0.0748 (11) | |
F12 | 0.6550 (3) | 0.7024 (3) | 0.0662 (3) | 0.1023 (17) | |
F13 | 0.6271 (4) | 0.8191 (3) | 0.1288 (5) | 0.168 (3) | |
F14 | 0.6067 (4) | 0.7194 (5) | 0.1772 (3) | 0.166 (3) | |
F15 | 0.5399 (3) | 0.6468 (3) | 0.0717 (4) | 0.1159 (19) | |
F16 | 0.5599 (5) | 0.7450 (4) | 0.0209 (3) | 0.151 (3) | |
P2 | 0.64533 (8) | 0.23456 (10) | 0.25505 (8) | 0.0469 (4) | |
F21 | 0.5946 (2) | 0.2737 (3) | 0.2073 (3) | 0.0791 (13) | |
F22 | 0.6973 (2) | 0.1929 (3) | 0.2979 (2) | 0.0821 (13) | |
F23 | 0.6448 (3) | 0.2947 (3) | 0.3336 (3) | 0.1090 (18) | |
F24 | 0.5709 (2) | 0.1777 (3) | 0.2667 (3) | 0.0937 (16) | |
F25 | 0.6505 (3) | 0.1731 (3) | 0.1745 (2) | 0.0905 (14) | |
F26 | 0.72065 (19) | 0.2899 (2) | 0.2400 (2) | 0.0630 (10) | |
P3 | 0.42979 (9) | 0.28349 (9) | 0.48217 (9) | 0.0478 (4) | |
F31 | 0.4069 (3) | 0.1879 (3) | 0.4620 (3) | 0.1037 (17) | |
F32 | 0.4481 (3) | 0.3728 (2) | 0.5105 (3) | 0.1027 (16) | |
F33 | 0.4314 (3) | 0.2750 (4) | 0.5683 (3) | 0.121 (2) | |
F34 | 0.5184 (2) | 0.2833 (3) | 0.4917 (3) | 0.0927 (15) | |
F35 | 0.4301 (3) | 0.2857 (4) | 0.3988 (2) | 0.128 (2) | |
F36 | 0.3423 (3) | 0.2805 (4) | 0.4760 (5) | 0.147 (3) | |
P4 | 0.15420 (10) | 0.76149 (10) | 0.23326 (10) | 0.0505 (4) | |
F41 | 0.0937 (4) | 0.8004 (4) | 0.2766 (3) | 0.119 (2) | |
F42 | 0.2041 (3) | 0.7107 (3) | 0.1772 (3) | 0.0853 (13) | |
F43 | 0.2274 (4) | 0.8219 (4) | 0.2714 (3) | 0.154 (3) | |
F44 | 0.1623 (2) | 0.7134 (4) | 0.2914 (3) | 0.115 (2) | |
F45 | 0.0789 (3) | 0.6944 (3) | 0.1875 (3) | 0.0849 (13) | |
F46 | 0.1453 (3) | 0.8026 (2) | 0.1652 (2) | 0.0853 (14) | |
P5 | −0.10019 (10) | 0.10467 (12) | 0.37982 (11) | 0.0618 (5) | |
F51 | −0.0186 (4) | 0.1578 (6) | 0.3957 (5) | 0.196 (4) | |
F52 | −0.1802 (3) | 0.0482 (4) | 0.3641 (4) | 0.131 (2) | |
F53 | −0.1150 (4) | 0.1335 (4) | 0.4658 (3) | 0.128 (2) | |
F54 | −0.0645 (4) | 0.0359 (4) | 0.3970 (4) | 0.146 (3) | |
F55 | −0.1361 (4) | 0.1713 (4) | 0.3609 (3) | 0.130 (2) | |
F56 | −0.0879 (3) | 0.0749 (3) | 0.2924 (3) | 0.1019 (16) | |
P6 | −0.11837 (8) | 0.60652 (8) | 0.86078 (8) | 0.0379 (3) | |
F61 | −0.0723 (2) | 0.6047 (3) | 0.7882 (2) | 0.0804 (13) | |
F62 | −0.1651 (3) | 0.6075 (4) | 0.9318 (2) | 0.1038 (18) | |
F63 | −0.0520 (5) | 0.6801 (6) | 0.9018 (7) | 0.106 (4) | 0.6 |
F64 | −0.0656 (6) | 0.5563 (8) | 0.8858 (8) | 0.081 (3) | 0.6 |
F65 | −0.1802 (6) | 0.5367 (8) | 0.8180 (8) | 0.123 (5) | 0.6 |
F66 | −0.1654 (6) | 0.6656 (8) | 0.8375 (8) | 0.090 (3) | 0.6 |
F63A | −0.0515 (7) | 0.6071 (14) | 0.9211 (8) | 0.096 (6) | 0.4 |
F64A | −0.1265 (15) | 0.5119 (6) | 0.8342 (9) | 0.099 (5) | 0.4 |
F65A | −0.1929 (6) | 0.5910 (17) | 0.8021 (6) | 0.098 (6) | 0.4 |
F66A | −0.109 (2) | 0.6936 (7) | 0.8901 (11) | 0.180 (12) | 0.4 |
N100 | 0.1681 (4) | 0.3877 (3) | 0.3979 (3) | 0.0664 (16) | |
C100 | 0.2819 (4) | 0.3491 (5) | 0.3263 (4) | 0.0694 (19) | |
H10A | 0.3150 | 0.3964 | 0.3202 | 0.104* | |
H10B | 0.2626 | 0.3125 | 0.2753 | 0.104* | |
H10C | 0.3116 | 0.3239 | 0.3562 | 0.104* | |
C101 | 0.2177 (4) | 0.3704 (3) | 0.3664 (3) | 0.0480 (14) | |
N200 | 0.1764 (4) | 0.1553 (4) | 0.2955 (4) | 0.0734 (17) | |
C200 | 0.0616 (4) | 0.2109 (6) | 0.2578 (6) | 0.097 (3) | |
H20A | 0.0406 | 0.2358 | 0.3047 | 0.146* | |
H20B | 0.0219 | 0.1679 | 0.2247 | 0.146* | |
H20C | 0.0781 | 0.2498 | 0.2299 | 0.146* | |
C201 | 0.1274 (4) | 0.1796 (4) | 0.2789 (4) | 0.0561 (16) | |
N300 | −0.1320 (4) | 0.6636 (4) | 0.1977 (4) | 0.0817 (19) | |
C300 | −0.0675 (7) | 0.7376 (7) | 0.1040 (6) | 0.134 (4) | |
H30A | −0.0858 | 0.7865 | 0.1084 | 0.200* | |
H30B | −0.0799 | 0.7042 | 0.0506 | 0.200* | |
H30C | −0.0116 | 0.7499 | 0.1181 | 0.200* | |
C301 | −0.1053 (5) | 0.6958 (5) | 0.1565 (5) | 0.076 (2) | |
N400 | 0.5425 (4) | 0.9887 (3) | −0.1171 (3) | 0.0669 (16) | |
C400 | 0.5226 (4) | 0.8796 (3) | −0.0477 (3) | 0.0519 (15) | |
H40A | 0.5724 | 0.8678 | −0.0343 | 0.078* | |
H40B | 0.4888 | 0.8322 | −0.0817 | 0.078* | |
H40C | 0.4990 | 0.8976 | −0.0005 | 0.078* | |
C401 | 0.5338 (3) | 0.9406 (3) | −0.0869 (3) | 0.0455 (13) | |
N500 | 0.7041 (4) | 0.9992 (4) | 0.0290 (4) | 0.088 (2) | |
C500 | 0.6922 (7) | 1.0047 (6) | 0.1715 (5) | 0.117 (4) | |
H50A | 0.6400 | 1.0102 | 0.1825 | 0.176* | |
H50B | 0.7294 | 1.0500 | 0.2046 | 0.176* | |
H50C | 0.7023 | 0.9564 | 0.1815 | 0.176* | |
C501 | 0.6994 (5) | 1.0010 (5) | 0.0905 (5) | 0.080 (2) | |
N600 | 0.7235 (3) | 0.5036 (4) | 0.3855 (4) | 0.0713 (16) | |
C600 | 0.6318 (5) | 0.4533 (5) | 0.4754 (5) | 0.092 (3) | |
H60A | 0.5805 | 0.4309 | 0.4470 | 0.139* | |
H60B | 0.6288 | 0.4967 | 0.5203 | 0.139* | |
H60C | 0.6515 | 0.4127 | 0.4929 | 0.139* | |
C601 | 0.6837 (4) | 0.4826 (4) | 0.4246 (4) | 0.0637 (18) | |
N800 | 0.0837 (5) | 0.9501 (7) | 1.0991 (5) | 0.132 (4) | |
C800 | 0.0453 (5) | 0.9654 (5) | 1.2360 (5) | 0.079 (2) | |
H80A | 0.0365 | 0.9143 | 1.2469 | 0.119* | |
H80B | −0.0018 | 0.9862 | 1.2402 | 0.119* | |
H80C | 0.0868 | 1.0020 | 1.2732 | 0.119* | |
C801 | 0.0659 (5) | 0.9567 (5) | 1.1610 (5) | 0.081 (2) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pd1 | 0.02667 (19) | 0.02394 (19) | 0.01746 (17) | 0.00851 (14) | 0.00658 (13) | 0.01073 (13) |
Pd2 | 0.0315 (2) | 0.02070 (18) | 0.01988 (18) | 0.00896 (14) | 0.00661 (13) | 0.00862 (13) |
Pd3 | 0.0287 (2) | 0.0308 (2) | 0.01974 (18) | 0.01004 (15) | 0.01075 (13) | 0.00846 (14) |
N11 | 0.0247 (19) | 0.027 (2) | 0.0217 (18) | 0.0085 (16) | 0.0063 (15) | 0.0087 (15) |
N12 | 0.029 (2) | 0.029 (2) | 0.0232 (19) | 0.0109 (16) | 0.0077 (15) | 0.0134 (16) |
N13 | 0.032 (2) | 0.027 (2) | 0.0206 (18) | 0.0080 (16) | 0.0070 (15) | 0.0115 (15) |
N14 | 0.029 (2) | 0.025 (2) | 0.0228 (19) | 0.0086 (16) | 0.0051 (15) | 0.0121 (15) |
N15 | 0.034 (2) | 0.030 (2) | 0.0193 (19) | 0.0059 (17) | 0.0066 (15) | 0.0103 (15) |
N16 | 0.0243 (19) | 0.025 (2) | 0.0256 (19) | 0.0080 (16) | 0.0061 (15) | 0.0119 (15) |
N21 | 0.033 (2) | 0.0175 (18) | 0.0238 (19) | 0.0053 (16) | 0.0035 (15) | 0.0068 (14) |
N22 | 0.033 (2) | 0.025 (2) | 0.0237 (19) | 0.0063 (17) | 0.0019 (16) | 0.0070 (15) |
N23 | 0.033 (2) | 0.024 (2) | 0.0234 (19) | 0.0090 (16) | 0.0056 (16) | 0.0101 (15) |
N24 | 0.030 (2) | 0.025 (2) | 0.0248 (19) | 0.0097 (16) | 0.0054 (15) | 0.0097 (15) |
N25 | 0.032 (2) | 0.026 (2) | 0.0240 (19) | 0.0079 (17) | 0.0061 (16) | 0.0101 (16) |
N26 | 0.034 (2) | 0.026 (2) | 0.026 (2) | 0.0067 (17) | 0.0059 (16) | 0.0072 (16) |
N31 | 0.025 (2) | 0.032 (2) | 0.0211 (19) | 0.0075 (16) | 0.0057 (15) | 0.0073 (15) |
N32 | 0.033 (2) | 0.036 (2) | 0.024 (2) | 0.0120 (18) | 0.0110 (16) | 0.0119 (17) |
N33 | 0.032 (2) | 0.031 (2) | 0.025 (2) | 0.0090 (17) | 0.0111 (16) | 0.0073 (16) |
N34 | 0.033 (2) | 0.029 (2) | 0.0230 (19) | 0.0080 (17) | 0.0085 (16) | 0.0097 (16) |
N35 | 0.029 (2) | 0.031 (2) | 0.0250 (19) | 0.0114 (17) | 0.0094 (16) | 0.0071 (16) |
N36 | 0.030 (2) | 0.044 (2) | 0.0202 (19) | 0.0082 (18) | 0.0067 (16) | 0.0119 (17) |
C111 | 0.039 (3) | 0.034 (3) | 0.027 (2) | 0.011 (2) | 0.006 (2) | 0.008 (2) |
C112 | 0.046 (3) | 0.040 (3) | 0.032 (3) | 0.014 (2) | 0.003 (2) | 0.002 (2) |
C113 | 0.048 (3) | 0.058 (4) | 0.020 (2) | 0.010 (3) | 0.001 (2) | 0.005 (2) |
C114 | 0.035 (3) | 0.051 (3) | 0.025 (2) | 0.009 (2) | 0.002 (2) | 0.019 (2) |
C115 | 0.024 (2) | 0.037 (3) | 0.023 (2) | 0.008 (2) | 0.0056 (17) | 0.0160 (19) |
C121 | 0.045 (3) | 0.033 (3) | 0.029 (3) | 0.013 (2) | 0.010 (2) | 0.014 (2) |
C122 | 0.051 (3) | 0.028 (3) | 0.049 (3) | 0.018 (2) | 0.009 (2) | 0.013 (2) |
C123 | 0.043 (3) | 0.037 (3) | 0.055 (3) | 0.018 (2) | 0.011 (2) | 0.032 (3) |
C124 | 0.037 (3) | 0.041 (3) | 0.034 (3) | 0.010 (2) | 0.008 (2) | 0.024 (2) |
C125 | 0.022 (2) | 0.037 (3) | 0.031 (2) | 0.010 (2) | 0.0070 (18) | 0.021 (2) |
C131 | 0.030 (2) | 0.027 (2) | 0.019 (2) | 0.0073 (19) | 0.0029 (18) | 0.0080 (18) |
C132 | 0.029 (3) | 0.042 (3) | 0.031 (3) | −0.001 (2) | 0.005 (2) | 0.014 (2) |
C133 | 0.035 (3) | 0.042 (3) | 0.023 (2) | −0.005 (2) | 0.000 (2) | 0.007 (2) |
C141 | 0.023 (2) | 0.031 (2) | 0.024 (2) | 0.0070 (19) | 0.0070 (17) | 0.0141 (19) |
C142 | 0.030 (3) | 0.031 (3) | 0.038 (3) | 0.008 (2) | 0.011 (2) | 0.017 (2) |
C143 | 0.026 (2) | 0.037 (3) | 0.039 (3) | 0.011 (2) | 0.013 (2) | 0.017 (2) |
C161 | 0.032 (3) | 0.029 (2) | 0.024 (2) | 0.012 (2) | 0.0113 (19) | 0.0144 (19) |
C162 | 0.030 (3) | 0.028 (3) | 0.038 (3) | 0.009 (2) | 0.005 (2) | 0.012 (2) |
C163 | 0.033 (3) | 0.032 (3) | 0.032 (3) | 0.013 (2) | 0.001 (2) | 0.016 (2) |
C164 | 0.033 (3) | 0.023 (2) | 0.025 (2) | 0.0109 (19) | 0.0084 (19) | 0.0101 (18) |
C165 | 0.037 (3) | 0.036 (3) | 0.033 (3) | 0.000 (2) | −0.002 (2) | 0.018 (2) |
C166 | 0.035 (3) | 0.036 (3) | 0.033 (3) | 0.004 (2) | −0.002 (2) | 0.022 (2) |
C211 | 0.042 (3) | 0.026 (2) | 0.028 (2) | 0.009 (2) | 0.011 (2) | 0.0085 (19) |
C212 | 0.053 (3) | 0.033 (3) | 0.025 (2) | 0.004 (2) | 0.006 (2) | 0.014 (2) |
C213 | 0.054 (3) | 0.030 (3) | 0.034 (3) | 0.003 (2) | −0.009 (2) | 0.018 (2) |
C214 | 0.039 (3) | 0.030 (3) | 0.034 (3) | 0.006 (2) | −0.001 (2) | 0.013 (2) |
C215 | 0.034 (3) | 0.017 (2) | 0.029 (2) | 0.0036 (19) | 0.0027 (19) | 0.0084 (18) |
C221 | 0.040 (3) | 0.038 (3) | 0.026 (2) | 0.011 (2) | 0.010 (2) | 0.010 (2) |
C222 | 0.044 (3) | 0.047 (3) | 0.041 (3) | 0.014 (3) | 0.017 (2) | 0.011 (2) |
C223 | 0.044 (3) | 0.049 (3) | 0.039 (3) | 0.020 (3) | 0.012 (2) | 0.009 (2) |
C224 | 0.041 (3) | 0.030 (3) | 0.044 (3) | 0.013 (2) | 0.005 (2) | 0.012 (2) |
C225 | 0.034 (3) | 0.015 (2) | 0.031 (2) | 0.0030 (19) | −0.0005 (19) | 0.0074 (18) |
C231 | 0.032 (3) | 0.027 (2) | 0.023 (2) | 0.009 (2) | 0.0042 (18) | 0.0096 (18) |
C232 | 0.037 (3) | 0.026 (2) | 0.031 (3) | 0.007 (2) | 0.003 (2) | 0.0092 (19) |
C233 | 0.045 (3) | 0.033 (3) | 0.023 (2) | 0.006 (2) | 0.000 (2) | 0.010 (2) |
C241 | 0.036 (3) | 0.024 (2) | 0.034 (3) | 0.005 (2) | 0.012 (2) | 0.0086 (19) |
C242 | 0.040 (3) | 0.028 (3) | 0.062 (4) | 0.003 (2) | 0.016 (3) | 0.005 (2) |
C243 | 0.034 (3) | 0.032 (3) | 0.066 (4) | 0.003 (2) | 0.015 (3) | −0.002 (3) |
C261 | 0.030 (3) | 0.030 (3) | 0.026 (2) | 0.013 (2) | 0.0079 (19) | 0.0093 (19) |
C262 | 0.038 (3) | 0.033 (3) | 0.040 (3) | 0.007 (2) | 0.012 (2) | 0.010 (2) |
C263 | 0.034 (3) | 0.043 (3) | 0.035 (3) | 0.014 (2) | 0.014 (2) | 0.008 (2) |
C264 | 0.035 (3) | 0.034 (3) | 0.026 (2) | 0.012 (2) | 0.007 (2) | 0.006 (2) |
C265 | 0.060 (4) | 0.037 (3) | 0.046 (3) | 0.019 (3) | 0.028 (3) | 0.018 (2) |
C266 | 0.063 (4) | 0.057 (4) | 0.041 (3) | 0.035 (3) | 0.036 (3) | 0.023 (3) |
C311 | 0.031 (3) | 0.036 (3) | 0.034 (3) | 0.006 (2) | 0.006 (2) | 0.015 (2) |
C312 | 0.039 (3) | 0.036 (3) | 0.043 (3) | 0.005 (2) | 0.001 (2) | 0.016 (2) |
C313 | 0.046 (3) | 0.034 (3) | 0.048 (3) | 0.007 (2) | 0.002 (3) | 0.002 (2) |
C314 | 0.036 (3) | 0.040 (3) | 0.027 (3) | 0.007 (2) | 0.002 (2) | 0.001 (2) |
C315 | 0.022 (2) | 0.035 (3) | 0.029 (2) | 0.004 (2) | 0.0043 (18) | 0.008 (2) |
C321 | 0.059 (4) | 0.038 (3) | 0.032 (3) | 0.016 (3) | 0.016 (2) | 0.015 (2) |
C322 | 0.063 (4) | 0.045 (3) | 0.040 (3) | 0.014 (3) | 0.012 (3) | 0.022 (3) |
C323 | 0.063 (4) | 0.062 (4) | 0.030 (3) | 0.012 (3) | 0.007 (3) | 0.026 (3) |
C324 | 0.048 (3) | 0.049 (3) | 0.025 (3) | 0.006 (3) | 0.005 (2) | 0.009 (2) |
C325 | 0.026 (2) | 0.041 (3) | 0.026 (2) | 0.008 (2) | 0.0069 (18) | 0.011 (2) |
C331 | 0.034 (3) | 0.032 (3) | 0.028 (2) | 0.010 (2) | 0.012 (2) | 0.011 (2) |
C332 | 0.036 (3) | 0.035 (3) | 0.040 (3) | 0.012 (2) | 0.017 (2) | 0.010 (2) |
C333 | 0.031 (3) | 0.041 (3) | 0.042 (3) | 0.008 (2) | 0.015 (2) | 0.015 (2) |
C341 | 0.029 (3) | 0.040 (3) | 0.024 (2) | 0.009 (2) | 0.0046 (19) | 0.012 (2) |
C342 | 0.027 (3) | 0.071 (4) | 0.040 (3) | 0.015 (3) | 0.010 (2) | 0.027 (3) |
C343 | 0.036 (3) | 0.098 (5) | 0.034 (3) | 0.021 (3) | 0.003 (2) | 0.031 (3) |
C361 | 0.032 (3) | 0.038 (3) | 0.020 (2) | 0.007 (2) | 0.0045 (18) | 0.0115 (19) |
C362 | 0.068 (4) | 0.037 (3) | 0.027 (3) | −0.005 (3) | 0.020 (3) | −0.003 (2) |
C363 | 0.066 (4) | 0.039 (3) | 0.035 (3) | −0.013 (3) | 0.024 (3) | −0.001 (2) |
C364 | 0.032 (3) | 0.034 (3) | 0.018 (2) | 0.008 (2) | 0.0071 (18) | 0.0123 (19) |
C365 | 0.050 (3) | 0.037 (3) | 0.027 (3) | 0.004 (2) | 0.014 (2) | 0.006 (2) |
C366 | 0.049 (3) | 0.033 (3) | 0.033 (3) | 0.002 (2) | 0.014 (2) | 0.007 (2) |
P1 | 0.0539 (9) | 0.0272 (7) | 0.0396 (8) | 0.0066 (6) | 0.0206 (6) | 0.0086 (6) |
F11 | 0.070 (3) | 0.084 (3) | 0.080 (3) | 0.033 (2) | 0.030 (2) | 0.024 (2) |
F12 | 0.100 (4) | 0.087 (3) | 0.144 (4) | 0.050 (3) | 0.078 (3) | 0.037 (3) |
F13 | 0.103 (4) | 0.056 (3) | 0.292 (9) | −0.021 (3) | 0.069 (5) | −0.030 (4) |
F14 | 0.210 (7) | 0.280 (9) | 0.061 (3) | 0.178 (7) | 0.018 (4) | 0.051 (4) |
F15 | 0.121 (4) | 0.048 (3) | 0.163 (5) | −0.011 (3) | 0.034 (4) | 0.018 (3) |
F16 | 0.295 (9) | 0.157 (5) | 0.078 (3) | 0.158 (6) | 0.079 (4) | 0.075 (4) |
P2 | 0.0360 (8) | 0.0757 (11) | 0.0360 (8) | 0.0038 (7) | 0.0018 (6) | 0.0335 (7) |
F21 | 0.038 (2) | 0.126 (4) | 0.098 (3) | 0.023 (2) | 0.008 (2) | 0.071 (3) |
F22 | 0.075 (3) | 0.116 (4) | 0.081 (3) | 0.016 (2) | 0.000 (2) | 0.074 (3) |
F23 | 0.142 (5) | 0.114 (4) | 0.065 (3) | 0.017 (3) | 0.054 (3) | 0.012 (3) |
F24 | 0.056 (2) | 0.139 (4) | 0.096 (3) | −0.020 (3) | −0.009 (2) | 0.082 (3) |
F25 | 0.146 (4) | 0.080 (3) | 0.049 (2) | 0.017 (3) | 0.010 (2) | 0.028 (2) |
F26 | 0.0414 (19) | 0.101 (3) | 0.055 (2) | −0.0005 (18) | −0.0037 (16) | 0.049 (2) |
P3 | 0.0462 (9) | 0.0403 (8) | 0.0502 (9) | 0.0087 (7) | −0.0081 (7) | 0.0044 (6) |
F31 | 0.078 (3) | 0.063 (3) | 0.162 (5) | 0.007 (2) | −0.028 (3) | 0.032 (3) |
F32 | 0.155 (5) | 0.052 (3) | 0.093 (3) | 0.031 (3) | 0.005 (3) | 0.001 (2) |
F33 | 0.101 (4) | 0.175 (6) | 0.124 (4) | 0.021 (4) | 0.019 (3) | 0.108 (4) |
F34 | 0.053 (2) | 0.130 (4) | 0.108 (4) | 0.014 (3) | −0.005 (2) | 0.062 (3) |
F35 | 0.132 (5) | 0.224 (7) | 0.045 (3) | 0.083 (5) | 0.010 (3) | 0.034 (3) |
F36 | 0.051 (3) | 0.147 (5) | 0.294 (9) | 0.022 (3) | 0.005 (4) | 0.151 (6) |
P4 | 0.0534 (10) | 0.0503 (9) | 0.0619 (10) | 0.0171 (8) | 0.0227 (8) | 0.0317 (8) |
F41 | 0.139 (5) | 0.142 (5) | 0.129 (4) | 0.091 (4) | 0.078 (4) | 0.074 (4) |
F42 | 0.083 (3) | 0.096 (3) | 0.082 (3) | 0.029 (3) | 0.019 (2) | 0.025 (2) |
F43 | 0.180 (6) | 0.159 (5) | 0.054 (3) | −0.127 (5) | −0.027 (3) | 0.032 (3) |
F44 | 0.054 (3) | 0.182 (5) | 0.160 (5) | 0.016 (3) | 0.017 (3) | 0.140 (5) |
F45 | 0.074 (3) | 0.095 (3) | 0.082 (3) | −0.007 (2) | 0.001 (2) | 0.037 (2) |
F46 | 0.134 (4) | 0.061 (2) | 0.052 (2) | −0.013 (2) | 0.005 (2) | 0.0243 (19) |
P5 | 0.0510 (10) | 0.0911 (14) | 0.0627 (11) | 0.0221 (9) | 0.0176 (8) | 0.0475 (10) |
F51 | 0.098 (5) | 0.303 (11) | 0.158 (6) | −0.073 (6) | −0.018 (4) | 0.103 (7) |
F52 | 0.074 (4) | 0.141 (5) | 0.175 (6) | 0.007 (3) | 0.034 (4) | 0.046 (4) |
F53 | 0.206 (7) | 0.133 (5) | 0.073 (3) | 0.055 (5) | 0.049 (4) | 0.056 (3) |
F54 | 0.167 (6) | 0.223 (7) | 0.144 (5) | 0.141 (6) | 0.079 (4) | 0.134 (5) |
F55 | 0.225 (7) | 0.128 (4) | 0.092 (4) | 0.101 (5) | 0.056 (4) | 0.073 (3) |
F56 | 0.126 (4) | 0.141 (4) | 0.073 (3) | 0.069 (4) | 0.040 (3) | 0.056 (3) |
P6 | 0.0277 (7) | 0.0481 (8) | 0.0412 (8) | 0.0140 (6) | 0.0071 (6) | 0.0130 (6) |
F61 | 0.063 (3) | 0.119 (4) | 0.086 (3) | 0.042 (2) | 0.042 (2) | 0.051 (3) |
F62 | 0.075 (3) | 0.217 (6) | 0.059 (3) | 0.079 (3) | 0.037 (2) | 0.066 (3) |
F63 | 0.047 (5) | 0.055 (6) | 0.181 (10) | −0.010 (4) | 0.006 (5) | −0.013 (6) |
F64 | 0.067 (6) | 0.104 (8) | 0.121 (9) | 0.052 (6) | 0.047 (6) | 0.085 (7) |
F65 | 0.057 (6) | 0.082 (7) | 0.160 (11) | −0.031 (5) | 0.023 (6) | −0.058 (7) |
F66 | 0.080 (6) | 0.146 (9) | 0.094 (7) | 0.088 (6) | 0.042 (5) | 0.070 (7) |
F63A | 0.037 (6) | 0.160 (18) | 0.088 (10) | 0.023 (10) | −0.010 (6) | 0.032 (10) |
F64A | 0.167 (17) | 0.055 (7) | 0.091 (10) | 0.029 (10) | 0.068 (11) | 0.031 (7) |
F65A | 0.046 (7) | 0.24 (2) | 0.029 (5) | 0.061 (11) | 0.014 (4) | 0.042 (9) |
F66A | 0.41 (4) | 0.048 (8) | 0.108 (14) | 0.103 (17) | 0.09 (2) | 0.015 (8) |
N100 | 0.075 (4) | 0.065 (4) | 0.078 (4) | 0.028 (3) | 0.035 (3) | 0.036 (3) |
C100 | 0.058 (4) | 0.084 (5) | 0.079 (5) | 0.026 (4) | 0.022 (4) | 0.033 (4) |
C101 | 0.057 (4) | 0.045 (3) | 0.049 (3) | 0.014 (3) | 0.013 (3) | 0.022 (3) |
N200 | 0.067 (4) | 0.084 (4) | 0.075 (4) | 0.035 (4) | 0.009 (3) | 0.017 (3) |
C200 | 0.054 (5) | 0.109 (7) | 0.155 (9) | 0.021 (5) | 0.005 (5) | 0.080 (7) |
C201 | 0.047 (4) | 0.057 (4) | 0.065 (4) | 0.010 (3) | 0.012 (3) | 0.018 (3) |
N300 | 0.097 (5) | 0.071 (4) | 0.078 (5) | 0.027 (4) | 0.005 (4) | 0.017 (4) |
C300 | 0.176 (12) | 0.120 (9) | 0.089 (7) | −0.006 (8) | −0.038 (7) | 0.039 (6) |
C301 | 0.094 (6) | 0.061 (5) | 0.064 (5) | 0.015 (4) | −0.017 (4) | 0.006 (4) |
N400 | 0.096 (5) | 0.054 (3) | 0.057 (3) | 0.013 (3) | 0.012 (3) | 0.028 (3) |
C400 | 0.066 (4) | 0.041 (3) | 0.053 (4) | 0.006 (3) | 0.015 (3) | 0.020 (3) |
C401 | 0.053 (4) | 0.046 (3) | 0.038 (3) | 0.013 (3) | 0.013 (3) | 0.011 (3) |
N500 | 0.097 (5) | 0.085 (5) | 0.073 (5) | −0.013 (4) | −0.011 (4) | 0.034 (4) |
C500 | 0.167 (10) | 0.095 (7) | 0.083 (6) | −0.024 (7) | 0.017 (6) | 0.046 (5) |
C501 | 0.085 (6) | 0.067 (5) | 0.079 (6) | −0.022 (4) | −0.016 (4) | 0.036 (4) |
N600 | 0.057 (4) | 0.093 (5) | 0.073 (4) | 0.012 (3) | 0.024 (3) | 0.036 (3) |
C600 | 0.100 (7) | 0.099 (6) | 0.105 (7) | 0.034 (5) | 0.066 (5) | 0.054 (5) |
C601 | 0.061 (4) | 0.080 (5) | 0.067 (4) | 0.030 (4) | 0.028 (4) | 0.034 (4) |
N800 | 0.098 (6) | 0.194 (10) | 0.076 (6) | 0.013 (6) | −0.003 (5) | 0.004 (6) |
C800 | 0.089 (6) | 0.078 (5) | 0.078 (5) | 0.029 (4) | 0.015 (4) | 0.024 (4) |
C801 | 0.062 (5) | 0.101 (6) | 0.077 (6) | 0.023 (4) | 0.001 (4) | 0.018 (5) |
Geometric parameters (Å, º) top
Pd1—N13 | 2.007 (3) | C232—C233 | 1.348 (6) |
Pd1—N11 | 2.010 (3) | C242—C243 | 1.338 (7) |
Pd1—N14 | 2.013 (3) | C261—C266 | 1.371 (7) |
Pd1—N12 | 2.017 (3) | C261—C262 | 1.384 (6) |
Pd2—N24 | 2.002 (4) | C262—C263 | 1.390 (7) |
Pd2—N23 | 2.009 (3) | C263—C264 | 1.381 (7) |
Pd2—N22 | 2.010 (4) | C264—C265 | 1.374 (7) |
Pd2—N21 | 2.017 (3) | C265—C266 | 1.396 (7) |
Pd3—N31 | 2.005 (4) | C311—C312 | 1.365 (7) |
Pd3—N33 | 2.014 (4) | C312—C313 | 1.386 (8) |
Pd3—N32 | 2.015 (4) | C313—C314 | 1.367 (8) |
Pd3—N34 | 2.019 (3) | C314—C315 | 1.376 (7) |
N11—C111 | 1.339 (6) | C315—C325 | 1.482 (7) |
N11—C115 | 1.365 (5) | C321—C322 | 1.370 (7) |
N12—C121 | 1.325 (6) | C322—C323 | 1.386 (8) |
N12—C125 | 1.359 (6) | C323—C324 | 1.368 (8) |
N13—C131 | 1.326 (6) | C324—C325 | 1.386 (7) |
N13—C132 | 1.388 (6) | C332—C333 | 1.344 (7) |
N14—C141 | 1.316 (6) | C342—C343 | 1.346 (7) |
N14—C142 | 1.377 (6) | C361—C362 | 1.357 (7) |
N15—C131 | 1.349 (6) | C361—C366 | 1.385 (7) |
N15—C133 | 1.374 (6) | C362—C363 | 1.392 (7) |
N15—C364 | 1.432 (5) | C363—C364 | 1.371 (7) |
N16—C141 | 1.341 (6) | C364—C365 | 1.376 (7) |
N16—C143 | 1.373 (6) | C365—C366 | 1.379 (7) |
N16—C161 | 1.440 (5) | P1—F13 | 1.529 (5) |
N21—C211 | 1.347 (6) | P1—F16 | 1.532 (5) |
N21—C215 | 1.357 (6) | P1—F14 | 1.538 (5) |
N22—C221 | 1.341 (6) | P1—F15 | 1.550 (5) |
N22—C225 | 1.362 (6) | P1—F12 | 1.566 (4) |
N23—C231 | 1.322 (6) | P1—F11 | 1.582 (4) |
N23—C232 | 1.375 (6) | P2—F23 | 1.546 (5) |
N24—C241 | 1.313 (6) | P2—F22 | 1.579 (4) |
N24—C242 | 1.372 (6) | P2—F24 | 1.581 (4) |
N25—C231 | 1.349 (6) | P2—F21 | 1.587 (4) |
N25—C233 | 1.380 (6) | P2—F25 | 1.600 (5) |
N25—C164 | 1.429 (5) | P2—F26 | 1.602 (4) |
N26—C241 | 1.334 (6) | P3—F35 | 1.518 (5) |
N26—C243 | 1.381 (7) | P3—F32 | 1.522 (4) |
N26—C261 | 1.429 (6) | P3—F36 | 1.546 (5) |
N31—C311 | 1.350 (6) | P3—F34 | 1.578 (4) |
N31—C315 | 1.363 (6) | P3—F33 | 1.603 (5) |
N32—C321 | 1.326 (6) | P3—F31 | 1.632 (5) |
N32—C325 | 1.351 (6) | P4—F43 | 1.528 (5) |
N33—C331 | 1.319 (6) | P4—F41 | 1.537 (5) |
N33—C332 | 1.381 (6) | P4—F44 | 1.542 (4) |
N34—C341 | 1.324 (6) | P4—F42 | 1.606 (5) |
N34—C342 | 1.369 (6) | P4—F46 | 1.607 (4) |
N35—C331 | 1.338 (6) | P4—F45 | 1.639 (5) |
N35—C333 | 1.382 (6) | P5—F51 | 1.550 (6) |
N35—C264 | 1.437 (6) | P5—F52 | 1.554 (6) |
N36—C341 | 1.340 (6) | P5—F53 | 1.560 (5) |
N36—C343 | 1.364 (7) | P5—F55 | 1.563 (5) |
N36—C361 | 1.434 (6) | P5—F56 | 1.573 (5) |
C111—C112 | 1.373 (7) | P5—F54 | 1.583 (5) |
C112—C113 | 1.370 (7) | P6—F66A | 1.494 (10) |
C113—C114 | 1.378 (8) | P6—F65 | 1.507 (7) |
C114—C115 | 1.375 (6) | P6—F64 | 1.544 (7) |
C115—C125 | 1.463 (7) | P6—F63A | 1.560 (10) |
C121—C122 | 1.390 (7) | P6—F62 | 1.571 (4) |
C122—C123 | 1.362 (7) | P6—F65A | 1.580 (9) |
C123—C124 | 1.382 (7) | P6—F63 | 1.583 (7) |
C124—C125 | 1.390 (6) | P6—F61 | 1.586 (4) |
C132—C133 | 1.350 (7) | P6—F66 | 1.592 (6) |
C142—C143 | 1.335 (7) | P6—F64A | 1.623 (9) |
C161—C162 | 1.376 (6) | N100—C101 | 1.129 (7) |
C161—C166 | 1.380 (7) | C100—C101 | 1.450 (9) |
C162—C163 | 1.382 (6) | N200—C201 | 1.104 (8) |
C163—C164 | 1.380 (7) | C200—C201 | 1.463 (10) |
C164—C165 | 1.388 (6) | N300—C301 | 1.135 (10) |
C165—C166 | 1.384 (6) | C300—C301 | 1.482 (14) |
C211—C212 | 1.389 (7) | N400—C401 | 1.133 (7) |
C212—C213 | 1.386 (8) | C400—C401 | 1.448 (8) |
C213—C214 | 1.388 (7) | N500—C501 | 1.113 (9) |
C214—C215 | 1.388 (6) | C500—C501 | 1.461 (12) |
C215—C225 | 1.471 (6) | N600—C601 | 1.117 (8) |
C221—C222 | 1.364 (7) | C600—C601 | 1.469 (9) |
C222—C223 | 1.380 (8) | N800—C801 | 1.164 (11) |
C223—C224 | 1.372 (7) | C800—C801 | 1.401 (11) |
C224—C225 | 1.374 (7) | | |
| | | |
N13—Pd1—N11 | 173.25 (15) | N31—C315—C325 | 114.2 (4) |
N13—Pd1—N14 | 89.23 (14) | C314—C315—C325 | 124.6 (4) |
N11—Pd1—N14 | 94.34 (14) | N32—C321—C322 | 123.3 (5) |
N13—Pd1—N12 | 95.81 (14) | C321—C322—C323 | 117.9 (5) |
N11—Pd1—N12 | 81.38 (14) | C324—C323—C322 | 119.7 (5) |
N14—Pd1—N12 | 171.43 (14) | C323—C324—C325 | 119.3 (5) |
N24—Pd2—N23 | 88.49 (14) | N32—C325—C324 | 120.9 (5) |
N24—Pd2—N22 | 176.89 (14) | N32—C325—C315 | 115.2 (4) |
N23—Pd2—N22 | 94.61 (15) | C324—C325—C315 | 123.9 (5) |
N24—Pd2—N21 | 95.85 (14) | N33—C331—N35 | 110.2 (4) |
N23—Pd2—N21 | 175.49 (15) | C333—C332—N33 | 108.9 (4) |
N22—Pd2—N21 | 81.05 (14) | C332—C333—N35 | 106.3 (4) |
N31—Pd3—N33 | 173.23 (14) | N34—C341—N36 | 110.2 (4) |
N31—Pd3—N32 | 81.20 (15) | C343—C342—N34 | 108.1 (4) |
N33—Pd3—N32 | 94.60 (15) | C342—C343—N36 | 107.6 (4) |
N31—Pd3—N34 | 96.61 (15) | C362—C361—C366 | 121.0 (4) |
N33—Pd3—N34 | 87.69 (15) | C362—C361—N36 | 120.5 (4) |
N32—Pd3—N34 | 177.53 (16) | C366—C361—N36 | 118.5 (4) |
C111—N11—C115 | 119.2 (4) | C361—C362—C363 | 119.2 (5) |
C111—N11—Pd1 | 126.1 (3) | C364—C363—C362 | 120.2 (5) |
C115—N11—Pd1 | 114.5 (3) | C363—C364—C365 | 120.3 (4) |
C121—N12—C125 | 119.8 (4) | C363—C364—N15 | 120.0 (4) |
C121—N12—Pd1 | 126.4 (3) | C365—C364—N15 | 119.7 (4) |
C125—N12—Pd1 | 113.3 (3) | C364—C365—C366 | 119.6 (5) |
C131—N13—C132 | 106.4 (4) | C365—C366—C361 | 119.7 (5) |
C131—N13—Pd1 | 122.4 (3) | F13—P1—F16 | 91.0 (5) |
C132—N13—Pd1 | 131.1 (3) | F13—P1—F14 | 90.8 (5) |
C141—N14—C142 | 106.3 (4) | F16—P1—F14 | 178.2 (5) |
C141—N14—Pd1 | 131.6 (3) | F13—P1—F15 | 178.5 (4) |
C142—N14—Pd1 | 122.0 (3) | F16—P1—F15 | 90.2 (4) |
C131—N15—C133 | 107.5 (4) | F14—P1—F15 | 88.0 (4) |
C131—N15—C364 | 125.0 (4) | F13—P1—F12 | 94.5 (3) |
C133—N15—C364 | 127.6 (4) | F16—P1—F12 | 89.6 (3) |
C141—N16—C143 | 107.5 (4) | F14—P1—F12 | 90.4 (3) |
C141—N16—C161 | 126.2 (4) | F15—P1—F12 | 86.3 (3) |
C143—N16—C161 | 126.2 (4) | F13—P1—F11 | 88.4 (3) |
C211—N21—C215 | 119.6 (4) | F16—P1—F11 | 91.4 (3) |
C211—N21—Pd2 | 126.2 (3) | F14—P1—F11 | 88.5 (3) |
C215—N21—Pd2 | 114.2 (3) | F15—P1—F11 | 90.9 (3) |
C221—N22—C225 | 119.0 (4) | F12—P1—F11 | 177.0 (2) |
C221—N22—Pd2 | 126.1 (3) | F23—P2—F22 | 88.5 (3) |
C225—N22—Pd2 | 114.9 (3) | F23—P2—F24 | 92.3 (3) |
C231—N23—C232 | 107.3 (4) | F22—P2—F24 | 90.1 (2) |
C231—N23—Pd2 | 124.1 (3) | F23—P2—F21 | 94.8 (3) |
C232—N23—Pd2 | 128.4 (3) | F22—P2—F21 | 176.5 (3) |
C241—N24—C242 | 106.9 (4) | F24—P2—F21 | 90.8 (2) |
C241—N24—Pd2 | 125.8 (3) | F23—P2—F25 | 177.2 (3) |
C242—N24—Pd2 | 127.3 (3) | F22—P2—F25 | 89.7 (3) |
C231—N25—C233 | 107.7 (4) | F24—P2—F25 | 89.9 (3) |
C231—N25—C164 | 124.7 (4) | F21—P2—F25 | 86.9 (3) |
C233—N25—C164 | 127.4 (4) | F23—P2—F26 | 89.9 (3) |
C241—N26—C243 | 107.3 (4) | F22—P2—F26 | 90.2 (2) |
C241—N26—C261 | 126.8 (4) | F24—P2—F26 | 177.8 (3) |
C243—N26—C261 | 125.7 (4) | F21—P2—F26 | 88.8 (2) |
C311—N31—C315 | 118.4 (4) | F25—P2—F26 | 87.9 (2) |
C311—N31—Pd3 | 126.7 (3) | F35—P3—F32 | 91.2 (3) |
C315—N31—Pd3 | 114.6 (3) | F35—P3—F36 | 89.9 (4) |
C321—N32—C325 | 119.0 (4) | F32—P3—F36 | 91.9 (3) |
C321—N32—Pd3 | 126.7 (3) | F35—P3—F34 | 92.8 (3) |
C325—N32—Pd3 | 114.3 (3) | F32—P3—F34 | 89.9 (3) |
C331—N33—C332 | 106.8 (4) | F36—P3—F34 | 176.7 (3) |
C331—N33—Pd3 | 129.5 (3) | F35—P3—F33 | 175.7 (4) |
C332—N33—Pd3 | 123.7 (3) | F32—P3—F33 | 92.6 (3) |
C341—N34—C342 | 107.0 (4) | F36—P3—F33 | 92.0 (3) |
C341—N34—Pd3 | 124.8 (3) | F34—P3—F33 | 85.2 (3) |
C342—N34—Pd3 | 127.3 (3) | F35—P3—F31 | 95.4 (4) |
C331—N35—C333 | 107.7 (4) | F32—P3—F31 | 173.1 (3) |
C331—N35—C264 | 126.9 (4) | F36—P3—F31 | 86.0 (3) |
C333—N35—C264 | 125.2 (4) | F34—P3—F31 | 91.9 (3) |
C341—N36—C343 | 107.1 (4) | F33—P3—F31 | 81.0 (3) |
C341—N36—C361 | 124.7 (4) | F43—P4—F41 | 100.3 (4) |
C343—N36—C361 | 128.1 (4) | F43—P4—F44 | 92.2 (3) |
N11—C111—C112 | 122.0 (4) | F41—P4—F44 | 92.0 (3) |
C113—C112—C111 | 119.2 (5) | F43—P4—F42 | 89.9 (4) |
C112—C113—C114 | 119.4 (5) | F41—P4—F42 | 169.4 (3) |
C115—C114—C113 | 119.7 (5) | F44—P4—F42 | 90.1 (3) |
N11—C115—C114 | 120.5 (4) | F43—P4—F46 | 91.6 (3) |
N11—C115—C125 | 114.2 (4) | F41—P4—F46 | 92.4 (3) |
C114—C115—C125 | 125.2 (4) | F44—P4—F46 | 173.5 (3) |
N12—C121—C122 | 121.8 (4) | F42—P4—F46 | 84.7 (2) |
C123—C122—C121 | 119.4 (5) | F43—P4—F45 | 176.2 (3) |
C122—C123—C124 | 119.2 (4) | F41—P4—F45 | 83.3 (3) |
C123—C124—C125 | 119.5 (4) | F44—P4—F45 | 88.9 (3) |
N12—C125—C124 | 120.3 (4) | F42—P4—F45 | 86.4 (3) |
N12—C125—C115 | 116.1 (4) | F46—P4—F45 | 86.9 (2) |
C124—C125—C115 | 123.5 (4) | F51—P5—F52 | 177.4 (5) |
N13—C131—N15 | 110.5 (4) | F51—P5—F53 | 92.3 (4) |
C133—C132—N13 | 108.7 (4) | F52—P5—F53 | 88.1 (4) |
C132—C133—N15 | 107.0 (4) | F51—P5—F55 | 91.1 (5) |
N14—C141—N16 | 110.3 (4) | F52—P5—F55 | 91.5 (4) |
C143—C142—N14 | 109.3 (4) | F53—P5—F55 | 90.1 (3) |
C142—C143—N16 | 106.5 (4) | F51—P5—F56 | 89.2 (4) |
C162—C161—C166 | 121.5 (4) | F52—P5—F56 | 90.3 (3) |
C162—C161—N16 | 118.5 (4) | F53—P5—F56 | 178.3 (4) |
C166—C161—N16 | 120.0 (4) | F55—P5—F56 | 89.2 (3) |
C161—C162—C163 | 119.4 (4) | F51—P5—F54 | 89.5 (5) |
C164—C163—C162 | 119.5 (4) | F52—P5—F54 | 87.9 (4) |
C163—C164—C165 | 121.0 (4) | F53—P5—F54 | 91.0 (3) |
C163—C164—N25 | 118.8 (4) | F55—P5—F54 | 178.7 (4) |
C165—C164—N25 | 120.2 (4) | F56—P5—F54 | 89.6 (3) |
C166—C165—C164 | 119.3 (5) | F65—P6—F64 | 94.1 (8) |
C161—C166—C165 | 119.3 (4) | F66A—P6—F63A | 91.3 (15) |
N21—C211—C212 | 121.7 (5) | F66A—P6—F62 | 82.9 (9) |
C213—C212—C211 | 118.9 (4) | F65—P6—F62 | 85.4 (5) |
C212—C213—C214 | 119.5 (4) | F64—P6—F62 | 92.5 (4) |
C215—C214—C213 | 119.2 (5) | F63A—P6—F62 | 81.6 (6) |
N21—C215—C214 | 121.1 (4) | F66A—P6—F65A | 97.3 (15) |
N21—C215—C225 | 115.6 (4) | F63A—P6—F65A | 169.5 (12) |
C214—C215—C225 | 123.3 (4) | F62—P6—F65A | 93.4 (4) |
N22—C221—C222 | 122.3 (5) | F65—P6—F63 | 177.2 (7) |
C221—C222—C223 | 118.8 (5) | F64—P6—F63 | 86.4 (7) |
C224—C223—C222 | 119.7 (5) | F62—P6—F63 | 97.3 (5) |
C223—C224—C225 | 119.4 (5) | F66A—P6—F61 | 97.6 (8) |
N22—C225—C224 | 120.8 (4) | F65—P6—F61 | 93.7 (5) |
N22—C225—C215 | 114.3 (4) | F64—P6—F61 | 87.8 (4) |
C224—C225—C215 | 124.9 (4) | F63A—P6—F61 | 99.1 (6) |
N23—C231—N25 | 109.6 (4) | F62—P6—F61 | 179.1 (3) |
C233—C232—N23 | 108.9 (4) | F65A—P6—F61 | 85.8 (4) |
C232—C233—N25 | 106.4 (4) | F63—P6—F61 | 83.6 (5) |
N24—C241—N26 | 110.5 (4) | F65—P6—F66 | 91.5 (8) |
C243—C242—N24 | 108.8 (5) | F64—P6—F66 | 174.2 (7) |
C242—C243—N26 | 106.5 (5) | F62—P6—F66 | 89.3 (4) |
C266—C261—C262 | 121.4 (4) | F63—P6—F66 | 87.9 (7) |
C266—C261—N26 | 119.1 (4) | F61—P6—F66 | 90.5 (4) |
C262—C261—N26 | 119.5 (4) | F66A—P6—F64A | 176.4 (12) |
C261—C262—C263 | 119.1 (5) | F63A—P6—F64A | 85.6 (10) |
C264—C263—C262 | 119.4 (4) | F62—P6—F64A | 95.1 (5) |
C265—C264—C263 | 121.4 (4) | F65A—P6—F64A | 85.6 (12) |
C265—C264—N35 | 119.4 (4) | F61—P6—F64A | 84.5 (5) |
C263—C264—N35 | 119.2 (4) | N100—C101—C100 | 179.3 (8) |
C264—C265—C266 | 119.2 (5) | N200—C201—C200 | 178.9 (8) |
C261—C266—C265 | 119.4 (4) | N300—C301—C300 | 177.7 (10) |
N31—C311—C312 | 122.2 (4) | N400—C401—C400 | 179.4 (7) |
C311—C312—C313 | 119.2 (5) | N500—C501—C500 | 178.7 (11) |
C314—C313—C312 | 119.2 (5) | N600—C601—C600 | 178.7 (8) |
C313—C314—C315 | 119.8 (5) | N800—C801—C800 | 179.2 (12) |
N31—C315—C314 | 121.2 (4) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C114—H114···F26i | 0.95 | 2.40 | 3.344 (6) | 175 |
C124—H124···F26i | 0.95 | 2.54 | 3.482 (6) | 174 |
C131—H131···F65ii | 0.95 | 2.30 | 3.145 (9) | 147 |
C131—H131···F64Aii | 0.95 | 2.60 | 3.55 (2) | 174 |
C133—H133···F34iii | 0.95 | 2.58 | 3.375 (6) | 142 |
C141—H141···F62ii | 0.95 | 2.42 | 3.271 (6) | 150 |
C141—H141···F65ii | 0.95 | 2.50 | 3.375 (12) | 153 |
C141—H141···F65Aii | 0.95 | 2.35 | 3.223 (11) | 153 |
C142—H142···F15 | 0.95 | 2.30 | 3.129 (6) | 145 |
C163—H163···F24 | 0.95 | 2.52 | 3.334 (6) | 144 |
C214—H214···F31iv | 0.95 | 2.27 | 3.183 (7) | 162 |
C231—H231···F31 | 0.95 | 2.46 | 3.283 (7) | 145 |
C231—H231···F35 | 0.95 | 2.62 | 3.505 (8) | 155 |
C232—H232···F46v | 0.95 | 2.53 | 3.478 (6) | 175 |
C241—H241···F31 | 0.95 | 2.46 | 3.289 (7) | 145 |
C241—H241···F36 | 0.95 | 2.55 | 3.472 (7) | 164 |
C263—H263···F41ii | 0.95 | 2.62 | 3.535 (7) | 163 |
C265—H265···N100 | 0.95 | 2.65 | 3.350 (7) | 131 |
C311—H311···F55ii | 0.95 | 2.44 | 3.285 (6) | 149 |
C312—H312···F56ii | 0.95 | 2.51 | 3.277 (7) | 138 |
C321—H321···N300ii | 0.95 | 2.54 | 3.363 (8) | 145 |
C324—H324···F46vi | 0.95 | 2.43 | 3.371 (7) | 170 |
C331—H331···N600iii | 0.95 | 2.38 | 3.330 (7) | 173 |
C332—H332···F64A | 0.95 | 2.44 | 3.370 (16) | 165 |
C333—H333···F44ii | 0.95 | 2.27 | 3.067 (6) | 141 |
C341—H341···F26iii | 0.95 | 2.36 | 3.102 (6) | 135 |
C342—H342···N100ii | 0.95 | 2.62 | 3.491 (8) | 152 |
C365—H365···F65ii | 0.95 | 2.60 | 3.473 (11) | 154 |
C100—H10C···F35 | 0.98 | 2.48 | 3.385 (9) | 154 |
C100—H10C···F36 | 0.98 | 2.55 | 3.447 (9) | 153 |
C200—H20C···F66ii | 0.98 | 2.57 | 3.501 (12) | 160 |
C300—H30B···F62vii | 0.98 | 2.57 | 3.493 (12) | 157 |
C300—H30C···F45 | 0.98 | 2.49 | 3.249 (13) | 135 |
C800—H80A···F41vi | 0.98 | 2.61 | 3.487 (9) | 149 |
C800—H80B···F56viii | 0.98 | 2.47 | 3.396 (9) | 158 |
C111—H111···F12i | 0.95 | 2.48 | 3.264 (7) | 140 |
C114—H114···F26i | 0.95 | 2.40 | 3.344 (6) | 175 |
C124—H124···F25i | 0.95 | 2.43 | 3.154 (6) | 133 |
C124—H124···F26i | 0.95 | 2.54 | 3.482 (6) | 174 |
C131—H131···F65ii | 0.95 | 2.30 | 3.145 (9) | 147 |
C131—H131···F64Aii | 0.95 | 2.60 | 3.55 (2) | 174 |
C132—H132···F11 | 0.95 | 2.58 | 3.279 (6) | 130 |
C133—H133···F34iii | 0.95 | 2.58 | 3.375 (6) | 142 |
C141—H141···F62ii | 0.95 | 2.42 | 3.271 (6) | 150 |
C141—H141···F65ii | 0.95 | 2.50 | 3.375 (12) | 153 |
C141—H141···F65Aii | 0.95 | 2.35 | 3.223 (11) | 153 |
C142—H142···F15 | 0.95 | 2.30 | 3.129 (6) | 145 |
C163—H163···F24 | 0.95 | 2.52 | 3.334 (6) | 144 |
C214—H214···F31iv | 0.95 | 2.27 | 3.183 (7) | 162 |
C221—H221···N400i | 0.95 | 2.55 | 3.278 (7) | 134 |
C231—H231···F31 | 0.95 | 2.46 | 3.283 (7) | 145 |
C231—H231···F35 | 0.95 | 2.62 | 3.505 (8) | 155 |
C232—H232···F46v | 0.95 | 2.53 | 3.478 (6) | 175 |
C241—H241···F31 | 0.95 | 2.46 | 3.289 (7) | 145 |
C241—H241···F36 | 0.95 | 2.55 | 3.472 (7) | 164 |
C263—H263···F41ii | 0.95 | 2.62 | 3.535 (7) | 163 |
C265—H265···N100 | 0.95 | 2.65 | 3.350 (7) | 131 |
C311—H311···F55ii | 0.95 | 2.44 | 3.285 (6) | 149 |
C312—H312···F56ii | 0.95 | 2.51 | 3.277 (7) | 138 |
C321—H321···N300ii | 0.95 | 2.54 | 3.363 (8) | 145 |
C324—H324···F46vi | 0.95 | 2.43 | 3.371 (7) | 170 |
C331—H331···N600iii | 0.95 | 2.38 | 3.330 (7) | 173 |
C332—H332···F64A | 0.95 | 2.44 | 3.370 (16) | 165 |
C333—H333···F44ii | 0.95 | 2.27 | 3.067 (6) | 141 |
C341—H341···F26iii | 0.95 | 2.36 | 3.102 (6) | 135 |
C342—H342···N100ii | 0.95 | 2.62 | 3.491 (8) | 152 |
C365—H365···F65ii | 0.95 | 2.60 | 3.473 (11) | 154 |
C100—H10C···F35 | 0.98 | 2.48 | 3.385 (9) | 154 |
C100—H10C···F36 | 0.98 | 2.55 | 3.447 (9) | 153 |
C200—H20A···F51 | 0.98 | 2.59 | 3.219 (12) | 122 |
C200—H20C···F66ii | 0.98 | 2.57 | 3.501 (12) | 160 |
C300—H30B···F62vii | 0.98 | 2.57 | 3.493 (12) | 157 |
C300—H30C···F45 | 0.98 | 2.49 | 3.249 (13) | 135 |
C500—H50C···F13 | 0.98 | 2.49 | 3.201 (11) | 129 |
C800—H80A···F41vi | 0.98 | 2.61 | 3.487 (9) | 149 |
C800—H80B···F56viii | 0.98 | 2.47 | 3.396 (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, y−1, z; (vi) x, y, z+1; (vii) x, y, z−1; (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/C3N2 | C3/N2/C6 | C6/C3N2 | C3N2/N4 |
Pd1···Pd2 | 83.8 (2) | 41.3 (2) | 29.5 (2) | 87.5 (1) |
Pd2···Pd3 | 74.7 (2) | 36.1 (2) | 37.1 (2) | 70.9 (2) |
Pd3···Pd1 | 80.0 (2) | 65.2 (2) | 34.6 (2) | 60.8 (1) |
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