Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807019605/dn2163sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807019605/dn2163Isup2.hkl |
CCDC reference: 646652
Synthesis of [Pd(dppf)(SC6F5)2] (1). The title compound was synthesized as previously described (Herrera-Alvarez, et al., 2004) by metathetical reaction of [Pd(dppf)Cl2] with [Pb(SC6F5)2] in dichloromethane (Scheme 1). The compound was obtained as an orange microcrystalline powder after being recrystallized from a CH2Cl2/Hexane solvent system.
H atoms were included in calculated positions (C—H = 0.93 Å), and refined using a riding model,with Uiso(H) = 1.2Ueq of the carrier atom.
The, 1,1'-bis(diphenylphosphino)ferrocene (dppf) has been employed profusely for the synthesis of complexes otherwise difficult or in some cases almost impossible to isolate with other diphosphines (e.g. dppe).(Bandoli & Dolmella, 2000)). In addition, platinum group metal complexes containing dppf and thiolate ligands on its structure are rare (Maisela et al., 2001; Crespo et al.,1999) due in part to the well known tendency of these complexes to polymerize (Dilworth & Hu, 1993) affording in most of the cases intractable solids. Thus, given our continuous interest in the synthesis of transition metal complexes bearing thiolates (Garcés-Rodríguez et al., 2007; Dilworth et al., 2002; Estudiante-Negrete et al., 2007; Cordero-Pensado et al., 2006) we would like to report the crystal structure of the palladium(II) complex [Pd(dppf)(SC6F5)2] (I) which represents a polymorph of a previously reported X-ray crystal structure determination for the same compound (Herrera-Alvarez, et al., 2004).
Two independent molecules of (I) were found in the asymmetric unit. Both showing geometrical and conformational differences (Fig. 1). The structures can be defined as slightly distorted square planar with r.m.s. deviations from the plane constituted by the atoms bonded directly to the Pd atoms of 0.187 (1) %A, for molecule 1 and of 0.138 (2)%A for molecule 2. The dihedral angles between the phenyl rings in molecule 1 are 50.45 (1)° and 81.7 (1)° while in molecule 2 the dihedral angles are 66.4 (1)° and 71.9 (1)°, these dihedral angles differing from those reported for the polymorph [77.4 (1)° and 66.2 (2)°] (Herrera-Alvarez, et al., 2004).
The fragments C6F5– are almost co-planar in both molecules and they are rotated by 64.2 (1)° and 74.3 (1)° in molecule 1 and 64.0 (1)° and 65.7 (1)° in molecule 2. The pentaflurophenylthiolate ligands in both molecules, are found in an anti conformation around the plane of the metal center. This conformation allow the C—F–π intermolecular interactions type offset π-stacked, the distances centroid-F being of 3.071 A° and 3.691 A° in molecule 1 and of 3.295 A° and 3.237 A° in molecule 2 (Table 1)(Janiak, 2000).
As a consequence of this conformation the molecules in the crystal are linked by weak C—H—F, C—F–F—C and C—H–π intramolecular and intermolecular interactions (Tables 1, 2.). Moreover, one benzenethiolate ring of molecule 1 is involved in face-to-face π–π stacking interactions with a crystallographically equivalent benzenethiolate ring of molecule 2 (Althoff et al., 2006, Thalladi et al., 1998). For this interactions, the centroid-to-centroid distances between the benzenethiolate rings are of 3.425 (2) A° (Janiak 2000). The anti conformation presented for compound (I), has been observed previously for the polymorph and the analogous Pt(II) derivative (Garcés-Rodríguez et al., 2007, Herrera-Alvarez, et al., 2004).
For general background, see: Bandoli & Dolmella, 2000); Cordero-Pensado et al., 2006; Crespo et al., 1999; Dilworth & Hu, 1993; Dilworth et al., 2002; Estudiante-Negrete et al., 2007; Maisela et al., 2001. For related structures, see: Garcés-Rodríguez et al., 2007; Herrera-Alvarez et al., 2004; Thalladi et al.,1998); Althoff et al., 2006). For structure analysis tools used, see: Janiak (2000)
Data collection: SMART (Bruker, 1999); cell refinement: SMART; data reduction: SAINT (Bruker, 2006); program(s) used to solve structure: SHELXTL (Sheldrick, 2006); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[FePd(C6F5S)2(C17H14P)2] | F(000) = 4224 |
Mr = 1058.99 | Dx = 1.705 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 9945 reflections |
a = 19.7191 (12) Å | θ = 2.3–24.2° |
b = 22.0781 (11) Å | µ = 1.05 mm−1 |
c = 19.7875 (13) Å | T = 298 K |
β = 106.665 (1)° | Prism, orange |
V = 8252.9 (8) Å3 | 0.36 × 0.20 × 0.14 mm |
Z = 8 |
Bruker SMART APEX AXS CCD area-detector diffractometer | 14535 independent reflections |
Radiation source: fine-focus sealed tube | 9020 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.082 |
Detector resolution: 0.83 pixels mm-1 | θmax = 25.0°, θmin = 1.6° |
ω scans | h = −23→23 |
Absorption correction: integration (SHELXTL; Sheldrick, 2006) | k = −26→26 |
Tmin = 0.761, Tmax = 0.914 | l = −23→23 |
66003 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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.064 | H-atom parameters constrained |
S = 0.82 | w = 1/[σ2(Fo2) + (0.01P)2] where P = (Fo2 + 2Fc2)/3 |
14535 reflections | (Δ/σ)max = 0.001 |
1117 parameters | Δρmax = 0.90 e Å−3 |
0 restraints | Δρmin = −0.77 e Å−3 |
[FePd(C6F5S)2(C17H14P)2] | V = 8252.9 (8) Å3 |
Mr = 1058.99 | Z = 8 |
Monoclinic, P21/n | Mo Kα radiation |
a = 19.7191 (12) Å | µ = 1.05 mm−1 |
b = 22.0781 (11) Å | T = 298 K |
c = 19.7875 (13) Å | 0.36 × 0.20 × 0.14 mm |
β = 106.665 (1)° |
Bruker SMART APEX AXS CCD area-detector diffractometer | 14535 independent reflections |
Absorption correction: integration (SHELXTL; Sheldrick, 2006) | 9020 reflections with I > 2σ(I) |
Tmin = 0.761, Tmax = 0.914 | Rint = 0.082 |
66003 measured reflections |
R[F2 > 2σ(F2)] = 0.043 | 0 restraints |
wR(F2) = 0.064 | H-atom parameters constrained |
S = 0.82 | Δρmax = 0.90 e Å−3 |
14535 reflections | Δρmin = −0.77 e Å−3 |
1117 parameters |
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 | 0.373762 (17) | 0.113792 (14) | 0.627204 (17) | 0.03282 (9) | |
Fe1 | 0.17220 (3) | 0.04161 (3) | 0.53565 (3) | 0.03885 (17) | |
S1 | 0.43294 (7) | 0.20565 (5) | 0.61704 (6) | 0.0485 (3) | |
S2 | 0.42193 (6) | 0.11253 (5) | 0.75128 (6) | 0.0451 (3) | |
P1 | 0.30694 (6) | 0.12752 (5) | 0.50961 (6) | 0.0358 (3) | |
P2 | 0.33331 (6) | 0.01836 (5) | 0.64001 (6) | 0.0324 (3) | |
F1 | 0.54195 (16) | 0.29322 (14) | 0.69166 (16) | 0.0922 (11) | |
F2 | 0.67792 (18) | 0.27319 (16) | 0.76062 (18) | 0.1291 (15) | |
F3 | 0.73410 (17) | 0.16069 (16) | 0.77047 (16) | 0.1080 (12) | |
F4 | 0.65054 (16) | 0.06718 (16) | 0.70589 (16) | 0.0898 (11) | |
F5 | 0.51684 (14) | 0.08494 (13) | 0.63477 (14) | 0.0668 (8) | |
F6 | 0.30252 (14) | 0.20056 (13) | 0.73164 (15) | 0.0788 (9) | |
F7 | 0.30771 (18) | 0.31647 (14) | 0.77412 (17) | 0.1074 (12) | |
F8 | 0.43199 (18) | 0.36635 (13) | 0.84519 (16) | 0.1025 (11) | |
F9 | 0.55216 (17) | 0.29898 (14) | 0.87308 (17) | 0.1041 (12) | |
F10 | 0.54768 (14) | 0.18421 (12) | 0.83278 (13) | 0.0665 (8) | |
C1 | 0.2397 (2) | 0.01744 (18) | 0.6286 (2) | 0.0328 (11) | |
C2 | 0.1874 (2) | −0.0283 (2) | 0.6038 (2) | 0.0448 (12) | |
H2 | 0.1961 | −0.0682 | 0.5937 | 0.054* | |
C3 | 0.1205 (2) | −0.0029 (2) | 0.5973 (2) | 0.0512 (14) | |
H3 | 0.0774 | −0.0231 | 0.5822 | 0.061* | |
C4 | 0.1296 (2) | 0.0574 (2) | 0.6172 (2) | 0.0486 (13) | |
H4 | 0.0936 | 0.0845 | 0.6174 | 0.058* | |
C5 | 0.2024 (2) | 0.07075 (19) | 0.6369 (2) | 0.0387 (12) | |
H5 | 0.2227 | 0.1081 | 0.6528 | 0.046* | |
C6 | 0.2245 (2) | 0.0859 (2) | 0.4761 (2) | 0.0387 (11) | |
C7 | 0.2148 (2) | 0.0240 (2) | 0.4558 (2) | 0.0441 (12) | |
H7 | 0.2507 | −0.0037 | 0.4566 | 0.053* | |
C8 | 0.1415 (3) | 0.0116 (2) | 0.4343 (2) | 0.0525 (14) | |
H8 | 0.1208 | −0.0257 | 0.4192 | 0.063* | |
C9 | 0.1056 (2) | 0.0647 (2) | 0.4394 (2) | 0.0532 (14) | |
H9 | 0.0567 | 0.0692 | 0.4279 | 0.064* | |
C10 | 0.1558 (2) | 0.1103 (2) | 0.4648 (2) | 0.0453 (12) | |
H10 | 0.1456 | 0.1503 | 0.4730 | 0.054* | |
C11 | 0.3472 (2) | 0.1214 (2) | 0.4374 (2) | 0.0411 (12) | |
C12 | 0.3097 (3) | 0.1029 (3) | 0.3716 (3) | 0.091 (2) | |
H12 | 0.2633 | 0.0898 | 0.3641 | 0.109* | |
C13 | 0.3389 (3) | 0.1031 (3) | 0.3156 (3) | 0.105 (2) | |
H13 | 0.3124 | 0.0898 | 0.2713 | 0.125* | |
C14 | 0.4060 (3) | 0.1227 (3) | 0.3257 (3) | 0.085 (2) | |
H14 | 0.4258 | 0.1231 | 0.2883 | 0.103* | |
C15 | 0.4438 (3) | 0.1415 (3) | 0.3895 (3) | 0.090 (2) | |
H15 | 0.4899 | 0.1552 | 0.3963 | 0.108* | |
C16 | 0.4148 (3) | 0.1408 (2) | 0.4460 (3) | 0.0679 (16) | |
H16 | 0.4420 | 0.1537 | 0.4902 | 0.082* | |
C17 | 0.2727 (2) | 0.2049 (2) | 0.5032 (2) | 0.0385 (12) | |
C18 | 0.2541 (2) | 0.2368 (2) | 0.4404 (3) | 0.0545 (14) | |
H18 | 0.2639 | 0.2210 | 0.4007 | 0.065* | |
C19 | 0.2210 (3) | 0.2924 (2) | 0.4369 (3) | 0.0698 (17) | |
H19 | 0.2092 | 0.3140 | 0.3948 | 0.084* | |
C20 | 0.2057 (3) | 0.3158 (2) | 0.4935 (3) | 0.0672 (17) | |
H20 | 0.1818 | 0.3526 | 0.4896 | 0.081* | |
C21 | 0.2246 (3) | 0.2863 (2) | 0.5564 (3) | 0.0663 (16) | |
H21 | 0.2155 | 0.3033 | 0.5959 | 0.080* | |
C22 | 0.2577 (2) | 0.2306 (2) | 0.5609 (3) | 0.0511 (13) | |
H22 | 0.2700 | 0.2100 | 0.6037 | 0.061* | |
C23 | 0.3537 (2) | −0.03595 (19) | 0.5802 (2) | 0.0341 (11) | |
C24 | 0.3330 (2) | −0.0958 (2) | 0.5781 (2) | 0.0400 (12) | |
H24 | 0.3085 | −0.1091 | 0.6091 | 0.048* | |
C25 | 0.3477 (2) | −0.1361 (2) | 0.5314 (2) | 0.0512 (13) | |
H25 | 0.3313 | −0.1757 | 0.5293 | 0.061* | |
C26 | 0.3865 (3) | −0.1177 (2) | 0.4882 (3) | 0.0613 (15) | |
H26 | 0.3969 | −0.1451 | 0.4569 | 0.074* | |
C27 | 0.4105 (3) | −0.0590 (2) | 0.4906 (3) | 0.0603 (15) | |
H27 | 0.4378 | −0.0469 | 0.4618 | 0.072* | |
C28 | 0.3936 (2) | −0.0180 (2) | 0.5361 (2) | 0.0428 (12) | |
H28 | 0.4092 | 0.0218 | 0.5373 | 0.051* | |
C29 | 0.3734 (2) | −0.01790 (17) | 0.7242 (2) | 0.0342 (11) | |
C30 | 0.4444 (2) | −0.03349 (19) | 0.7423 (2) | 0.0462 (13) | |
H30 | 0.4705 | −0.0260 | 0.7107 | 0.055* | |
C31 | 0.4770 (3) | −0.0599 (2) | 0.8066 (3) | 0.0570 (15) | |
H31 | 0.5246 | −0.0704 | 0.8181 | 0.068* | |
C32 | 0.4392 (3) | −0.0706 (2) | 0.8529 (3) | 0.0705 (18) | |
H32 | 0.4612 | −0.0880 | 0.8964 | 0.085* | |
C33 | 0.3686 (3) | −0.0558 (2) | 0.8358 (3) | 0.0700 (17) | |
H33 | 0.3430 | −0.0633 | 0.8678 | 0.084* | |
C34 | 0.3358 (3) | −0.0299 (2) | 0.7716 (2) | 0.0505 (13) | |
H34 | 0.2879 | −0.0205 | 0.7600 | 0.061* | |
C35 | 0.5219 (2) | 0.1902 (2) | 0.6609 (2) | 0.0470 (13) | |
C36 | 0.5672 (3) | 0.2360 (3) | 0.6933 (3) | 0.0643 (16) | |
C37 | 0.6374 (4) | 0.2265 (3) | 0.7290 (3) | 0.083 (2) | |
C38 | 0.6654 (3) | 0.1702 (3) | 0.7350 (3) | 0.0726 (19) | |
C39 | 0.6240 (3) | 0.1238 (3) | 0.7028 (3) | 0.0624 (15) | |
C40 | 0.5536 (3) | 0.1336 (3) | 0.6660 (3) | 0.0526 (14) | |
C41 | 0.4247 (2) | 0.18812 (19) | 0.7783 (2) | 0.0362 (11) | |
C42 | 0.3652 (3) | 0.2242 (2) | 0.7671 (2) | 0.0471 (13) | |
C43 | 0.3673 (3) | 0.2831 (3) | 0.7879 (3) | 0.0624 (16) | |
C44 | 0.4302 (4) | 0.3082 (2) | 0.8235 (3) | 0.0659 (17) | |
C45 | 0.4903 (3) | 0.2744 (2) | 0.8377 (3) | 0.0588 (15) | |
C46 | 0.4867 (3) | 0.2153 (2) | 0.8157 (2) | 0.0456 (13) | |
Pd2 | 0.728272 (17) | 0.365112 (15) | 0.481499 (17) | 0.03521 (10) | |
Fe2 | 0.60731 (3) | 0.51461 (3) | 0.36853 (3) | 0.04017 (18) | |
S3 | 0.76545 (7) | 0.28164 (6) | 0.42804 (7) | 0.0588 (4) | |
S4 | 0.82221 (6) | 0.36135 (5) | 0.58798 (6) | 0.0483 (3) | |
P3 | 0.63013 (6) | 0.36369 (5) | 0.38330 (6) | 0.0341 (3) | |
P4 | 0.70483 (6) | 0.45721 (5) | 0.52760 (6) | 0.0369 (3) | |
F11 | 0.82982 (15) | 0.16369 (12) | 0.48196 (15) | 0.0722 (9) | |
F12 | 0.96514 (16) | 0.13341 (14) | 0.52599 (16) | 0.0971 (11) | |
F13 | 1.06712 (16) | 0.21807 (16) | 0.53507 (17) | 0.1109 (13) | |
F14 | 1.02966 (17) | 0.33339 (15) | 0.49664 (17) | 0.1032 (12) | |
F15 | 0.89390 (16) | 0.36452 (13) | 0.44768 (15) | 0.0795 (9) | |
F16 | 0.71365 (14) | 0.26038 (12) | 0.59018 (14) | 0.0685 (8) | |
F17 | 0.74354 (15) | 0.14550 (13) | 0.63006 (15) | 0.0813 (9) | |
F18 | 0.87904 (15) | 0.10782 (12) | 0.67927 (14) | 0.0792 (9) | |
F19 | 0.98578 (14) | 0.18594 (12) | 0.68588 (14) | 0.0763 (9) | |
F20 | 0.95811 (13) | 0.30139 (12) | 0.64685 (14) | 0.0645 (8) | |
C47 | 0.6163 (2) | 0.43188 (18) | 0.3316 (2) | 0.0351 (11) | |
C48 | 0.6715 (2) | 0.46942 (19) | 0.3234 (2) | 0.0437 (12) | |
H48 | 0.7196 | 0.4625 | 0.3434 | 0.052* | |
C49 | 0.6419 (3) | 0.5190 (2) | 0.2802 (2) | 0.0545 (14) | |
H49 | 0.6668 | 0.5502 | 0.2667 | 0.065* | |
C50 | 0.5679 (3) | 0.5128 (2) | 0.2612 (2) | 0.0544 (14) | |
H50 | 0.5354 | 0.5398 | 0.2335 | 0.065* | |
C51 | 0.5513 (2) | 0.4594 (2) | 0.2910 (2) | 0.0448 (12) | |
H51 | 0.5060 | 0.4442 | 0.2855 | 0.054* | |
C52 | 0.6450 (2) | 0.51255 (19) | 0.4745 (2) | 0.0375 (11) | |
C53 | 0.6624 (2) | 0.5681 (2) | 0.4484 (2) | 0.0498 (13) | |
H53 | 0.7080 | 0.5828 | 0.4550 | 0.060* | |
C54 | 0.6000 (3) | 0.5976 (2) | 0.4111 (2) | 0.0555 (14) | |
H54 | 0.5969 | 0.6347 | 0.3881 | 0.067* | |
C55 | 0.5426 (3) | 0.5609 (2) | 0.4145 (2) | 0.0538 (14) | |
H55 | 0.4950 | 0.5699 | 0.3948 | 0.065* | |
C56 | 0.5694 (2) | 0.5088 (2) | 0.4527 (2) | 0.0472 (13) | |
H56 | 0.5427 | 0.4770 | 0.4623 | 0.057* | |
C57 | 0.5511 (2) | 0.34657 (18) | 0.4095 (2) | 0.0368 (11) | |
C58 | 0.5562 (2) | 0.33439 (19) | 0.4793 (2) | 0.0471 (13) | |
H58 | 0.5997 | 0.3389 | 0.5131 | 0.057* | |
C59 | 0.4992 (3) | 0.3160 (2) | 0.4997 (3) | 0.0619 (15) | |
H59 | 0.5043 | 0.3072 | 0.5469 | 0.074* | |
C60 | 0.4343 (3) | 0.3105 (2) | 0.4510 (3) | 0.0671 (17) | |
H60 | 0.3951 | 0.2989 | 0.4652 | 0.081* | |
C61 | 0.4271 (3) | 0.3221 (2) | 0.3810 (3) | 0.0598 (15) | |
H61 | 0.3832 | 0.3181 | 0.3476 | 0.072* | |
C62 | 0.4852 (2) | 0.3396 (2) | 0.3608 (2) | 0.0525 (14) | |
H62 | 0.4802 | 0.3469 | 0.3134 | 0.063* | |
C63 | 0.6273 (2) | 0.30619 (19) | 0.3171 (2) | 0.0327 (11) | |
C64 | 0.6048 (2) | 0.2476 (2) | 0.3255 (2) | 0.0487 (13) | |
H64 | 0.5906 | 0.2377 | 0.3651 | 0.058* | |
C65 | 0.6034 (3) | 0.2042 (2) | 0.2747 (3) | 0.0602 (15) | |
H65 | 0.5885 | 0.1650 | 0.2800 | 0.072* | |
C66 | 0.6244 (3) | 0.2193 (2) | 0.2166 (3) | 0.0630 (16) | |
H66 | 0.6232 | 0.1901 | 0.1824 | 0.076* | |
C67 | 0.6465 (2) | 0.2756 (2) | 0.2082 (3) | 0.0577 (15) | |
H67 | 0.6602 | 0.2852 | 0.1682 | 0.069* | |
C68 | 0.6489 (2) | 0.3190 (2) | 0.2582 (2) | 0.0447 (13) | |
H68 | 0.6653 | 0.3576 | 0.2524 | 0.054* | |
C69 | 0.6762 (2) | 0.4599 (2) | 0.6076 (2) | 0.0386 (12) | |
C70 | 0.6555 (2) | 0.5146 (2) | 0.6294 (2) | 0.0514 (14) | |
H70 | 0.6535 | 0.5488 | 0.6015 | 0.062* | |
C71 | 0.6380 (3) | 0.5192 (3) | 0.6909 (3) | 0.0653 (16) | |
H71 | 0.6265 | 0.5568 | 0.7058 | 0.078* | |
C72 | 0.6371 (3) | 0.4692 (3) | 0.7309 (3) | 0.0627 (16) | |
H72 | 0.6245 | 0.4723 | 0.7726 | 0.075* | |
C73 | 0.6551 (3) | 0.4144 (3) | 0.7090 (3) | 0.0623 (15) | |
H73 | 0.6542 | 0.3800 | 0.7358 | 0.075* | |
C74 | 0.6747 (2) | 0.4093 (2) | 0.6472 (2) | 0.0482 (13) | |
H74 | 0.6867 | 0.3717 | 0.6328 | 0.058* | |
C75 | 0.7905 (2) | 0.49639 (18) | 0.5512 (2) | 0.0375 (12) | |
C76 | 0.8191 (3) | 0.52560 (19) | 0.6151 (2) | 0.0499 (13) | |
H76 | 0.7930 | 0.5283 | 0.6474 | 0.060* | |
C77 | 0.8854 (3) | 0.5504 (2) | 0.6308 (3) | 0.0641 (16) | |
H77 | 0.9042 | 0.5697 | 0.6739 | 0.077* | |
C78 | 0.9242 (3) | 0.5471 (2) | 0.5840 (3) | 0.0571 (15) | |
H78 | 0.9691 | 0.5644 | 0.5952 | 0.069* | |
C79 | 0.8977 (3) | 0.5187 (2) | 0.5210 (3) | 0.0521 (14) | |
H79 | 0.9244 | 0.5164 | 0.4892 | 0.063* | |
C80 | 0.8307 (2) | 0.4930 (2) | 0.5045 (2) | 0.0499 (13) | |
H80 | 0.8127 | 0.4733 | 0.4615 | 0.060* | |
C81 | 0.8552 (2) | 0.2662 (2) | 0.4641 (2) | 0.0400 (12) | |
C82 | 0.8782 (3) | 0.2073 (2) | 0.4839 (2) | 0.0460 (13) | |
C83 | 0.9475 (3) | 0.1909 (3) | 0.5073 (3) | 0.0599 (15) | |
C84 | 0.9980 (3) | 0.2330 (3) | 0.5119 (3) | 0.0684 (18) | |
C85 | 0.9794 (3) | 0.2918 (3) | 0.4924 (3) | 0.0631 (16) | |
C86 | 0.9093 (3) | 0.3076 (2) | 0.4682 (2) | 0.0500 (13) | |
C87 | 0.8346 (2) | 0.2860 (2) | 0.6156 (2) | 0.0391 (12) | |
C88 | 0.7826 (3) | 0.2438 (2) | 0.6142 (2) | 0.0488 (13) | |
C89 | 0.7965 (3) | 0.1846 (2) | 0.6347 (3) | 0.0521 (14) | |
C90 | 0.8653 (3) | 0.1656 (2) | 0.6592 (2) | 0.0504 (14) | |
C91 | 0.9184 (3) | 0.2051 (2) | 0.6637 (2) | 0.0475 (13) | |
C92 | 0.9028 (2) | 0.2640 (2) | 0.6429 (2) | 0.0429 (12) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pd1 | 0.0351 (2) | 0.0307 (2) | 0.0312 (2) | −0.00328 (16) | 0.00703 (16) | 0.00062 (17) |
Fe1 | 0.0343 (4) | 0.0381 (4) | 0.0430 (4) | −0.0017 (3) | 0.0091 (3) | 0.0008 (3) |
S1 | 0.0536 (9) | 0.0432 (8) | 0.0436 (8) | −0.0135 (6) | 0.0059 (7) | 0.0058 (6) |
S2 | 0.0642 (9) | 0.0322 (7) | 0.0335 (7) | −0.0044 (6) | 0.0054 (6) | −0.0016 (6) |
P1 | 0.0340 (7) | 0.0385 (8) | 0.0341 (7) | −0.0012 (6) | 0.0086 (6) | 0.0046 (6) |
P2 | 0.0337 (7) | 0.0306 (7) | 0.0324 (7) | 0.0013 (6) | 0.0087 (6) | 0.0008 (6) |
F1 | 0.100 (3) | 0.058 (2) | 0.092 (2) | −0.035 (2) | −0.014 (2) | 0.011 (2) |
F2 | 0.104 (3) | 0.116 (3) | 0.122 (3) | −0.060 (2) | −0.040 (2) | 0.014 (2) |
F3 | 0.053 (2) | 0.174 (4) | 0.078 (2) | −0.011 (2) | −0.0109 (19) | 0.019 (2) |
F4 | 0.071 (2) | 0.112 (3) | 0.089 (3) | 0.019 (2) | 0.0266 (19) | 0.001 (2) |
F5 | 0.055 (2) | 0.074 (2) | 0.076 (2) | −0.0027 (16) | 0.0255 (17) | −0.0217 (18) |
F6 | 0.050 (2) | 0.097 (2) | 0.086 (2) | 0.0030 (18) | 0.0132 (18) | −0.0260 (19) |
F7 | 0.108 (3) | 0.091 (3) | 0.120 (3) | 0.049 (2) | 0.026 (2) | −0.013 (2) |
F8 | 0.164 (3) | 0.042 (2) | 0.098 (3) | 0.004 (2) | 0.033 (2) | −0.0119 (19) |
F9 | 0.105 (3) | 0.077 (2) | 0.106 (3) | −0.042 (2) | −0.008 (2) | −0.027 (2) |
F10 | 0.053 (2) | 0.071 (2) | 0.061 (2) | −0.0008 (16) | −0.0070 (16) | −0.0070 (16) |
C1 | 0.036 (3) | 0.027 (3) | 0.037 (3) | −0.002 (2) | 0.014 (2) | 0.003 (2) |
C2 | 0.043 (3) | 0.038 (3) | 0.055 (3) | −0.005 (2) | 0.016 (3) | 0.003 (2) |
C3 | 0.035 (3) | 0.063 (4) | 0.055 (3) | −0.015 (3) | 0.012 (3) | 0.007 (3) |
C4 | 0.043 (3) | 0.057 (4) | 0.050 (3) | 0.007 (3) | 0.021 (3) | 0.003 (3) |
C5 | 0.040 (3) | 0.038 (3) | 0.042 (3) | 0.003 (2) | 0.018 (2) | 0.001 (2) |
C6 | 0.035 (3) | 0.044 (3) | 0.035 (3) | 0.008 (2) | 0.006 (2) | 0.007 (2) |
C7 | 0.044 (3) | 0.045 (3) | 0.039 (3) | 0.001 (2) | 0.006 (3) | −0.004 (2) |
C8 | 0.059 (4) | 0.053 (4) | 0.043 (3) | −0.012 (3) | 0.010 (3) | −0.003 (3) |
C9 | 0.034 (3) | 0.067 (4) | 0.051 (3) | −0.004 (3) | −0.001 (3) | 0.004 (3) |
C10 | 0.042 (3) | 0.040 (3) | 0.046 (3) | 0.001 (3) | 0.002 (3) | 0.007 (2) |
C11 | 0.036 (3) | 0.050 (3) | 0.037 (3) | 0.004 (2) | 0.011 (2) | 0.006 (2) |
C12 | 0.063 (4) | 0.163 (6) | 0.051 (4) | −0.042 (4) | 0.023 (3) | −0.017 (4) |
C13 | 0.078 (5) | 0.193 (8) | 0.046 (4) | −0.036 (5) | 0.023 (4) | −0.022 (4) |
C14 | 0.069 (5) | 0.149 (6) | 0.051 (4) | 0.007 (4) | 0.038 (4) | −0.007 (4) |
C15 | 0.046 (4) | 0.165 (7) | 0.067 (4) | −0.013 (4) | 0.030 (4) | 0.001 (5) |
C16 | 0.041 (3) | 0.111 (5) | 0.052 (4) | −0.016 (3) | 0.014 (3) | −0.010 (3) |
C17 | 0.027 (3) | 0.043 (3) | 0.043 (3) | −0.004 (2) | 0.006 (2) | 0.010 (3) |
C18 | 0.051 (3) | 0.055 (4) | 0.051 (3) | −0.002 (3) | 0.004 (3) | 0.014 (3) |
C19 | 0.062 (4) | 0.060 (4) | 0.076 (5) | 0.008 (3) | 0.002 (3) | 0.027 (4) |
C20 | 0.049 (4) | 0.038 (4) | 0.108 (5) | 0.006 (3) | 0.010 (4) | 0.011 (4) |
C21 | 0.070 (4) | 0.051 (4) | 0.081 (4) | 0.004 (3) | 0.026 (4) | −0.001 (3) |
C22 | 0.052 (3) | 0.044 (3) | 0.060 (4) | 0.007 (3) | 0.020 (3) | 0.013 (3) |
C23 | 0.029 (3) | 0.036 (3) | 0.036 (3) | 0.009 (2) | 0.006 (2) | 0.005 (2) |
C24 | 0.042 (3) | 0.042 (3) | 0.033 (3) | 0.001 (2) | 0.006 (2) | −0.003 (2) |
C25 | 0.057 (4) | 0.038 (3) | 0.054 (3) | 0.001 (3) | 0.008 (3) | −0.012 (3) |
C26 | 0.068 (4) | 0.062 (4) | 0.055 (4) | 0.008 (3) | 0.019 (3) | −0.026 (3) |
C27 | 0.062 (4) | 0.067 (4) | 0.061 (4) | 0.005 (3) | 0.033 (3) | −0.002 (3) |
C28 | 0.041 (3) | 0.040 (3) | 0.049 (3) | 0.002 (2) | 0.015 (3) | −0.004 (3) |
C29 | 0.040 (3) | 0.021 (3) | 0.038 (3) | −0.002 (2) | 0.005 (2) | −0.005 (2) |
C30 | 0.051 (4) | 0.040 (3) | 0.042 (3) | 0.002 (3) | 0.004 (3) | −0.001 (2) |
C31 | 0.069 (4) | 0.036 (3) | 0.053 (4) | 0.010 (3) | −0.005 (3) | −0.004 (3) |
C32 | 0.110 (6) | 0.043 (4) | 0.041 (4) | 0.009 (4) | −0.006 (4) | 0.006 (3) |
C33 | 0.110 (5) | 0.062 (4) | 0.042 (4) | 0.001 (4) | 0.027 (4) | 0.009 (3) |
C34 | 0.055 (4) | 0.054 (3) | 0.043 (3) | 0.003 (3) | 0.016 (3) | 0.004 (3) |
C35 | 0.053 (4) | 0.055 (4) | 0.032 (3) | −0.020 (3) | 0.010 (3) | 0.005 (3) |
C36 | 0.074 (5) | 0.058 (4) | 0.052 (4) | −0.018 (4) | 0.005 (3) | 0.012 (3) |
C37 | 0.076 (5) | 0.088 (5) | 0.066 (4) | −0.043 (4) | −0.009 (4) | 0.009 (4) |
C38 | 0.052 (4) | 0.112 (6) | 0.049 (4) | −0.021 (4) | 0.006 (3) | 0.012 (4) |
C39 | 0.062 (4) | 0.074 (5) | 0.058 (4) | −0.001 (4) | 0.026 (3) | 0.008 (4) |
C40 | 0.043 (4) | 0.076 (4) | 0.043 (3) | −0.011 (3) | 0.020 (3) | −0.003 (3) |
C41 | 0.048 (3) | 0.035 (3) | 0.025 (3) | −0.005 (2) | 0.011 (2) | 0.001 (2) |
C42 | 0.049 (4) | 0.050 (4) | 0.039 (3) | −0.005 (3) | 0.007 (3) | −0.006 (3) |
C43 | 0.069 (5) | 0.063 (4) | 0.055 (4) | 0.024 (4) | 0.018 (3) | 0.000 (3) |
C44 | 0.112 (6) | 0.026 (3) | 0.054 (4) | 0.000 (4) | 0.015 (4) | −0.003 (3) |
C45 | 0.075 (4) | 0.044 (4) | 0.046 (3) | −0.020 (3) | −0.002 (3) | −0.009 (3) |
C46 | 0.052 (4) | 0.040 (3) | 0.040 (3) | 0.001 (3) | 0.006 (3) | 0.002 (3) |
Pd2 | 0.0320 (2) | 0.0335 (2) | 0.0370 (2) | 0.00093 (17) | 0.00480 (17) | −0.00317 (17) |
Fe2 | 0.0421 (4) | 0.0368 (4) | 0.0417 (4) | 0.0037 (3) | 0.0122 (4) | 0.0009 (3) |
S3 | 0.0437 (9) | 0.0577 (9) | 0.0623 (9) | 0.0144 (7) | −0.0050 (7) | −0.0234 (7) |
S4 | 0.0441 (8) | 0.0404 (8) | 0.0491 (8) | 0.0023 (6) | −0.0048 (6) | −0.0044 (6) |
P3 | 0.0326 (7) | 0.0342 (7) | 0.0344 (7) | −0.0013 (6) | 0.0081 (6) | −0.0017 (6) |
P4 | 0.0362 (8) | 0.0361 (7) | 0.0367 (7) | 0.0001 (6) | 0.0076 (6) | −0.0042 (6) |
F11 | 0.075 (2) | 0.0464 (18) | 0.097 (2) | −0.0037 (16) | 0.0272 (19) | −0.0084 (17) |
F12 | 0.103 (3) | 0.074 (2) | 0.100 (3) | 0.049 (2) | 0.007 (2) | 0.006 (2) |
F13 | 0.049 (2) | 0.167 (4) | 0.107 (3) | 0.032 (2) | 0.006 (2) | −0.033 (2) |
F14 | 0.076 (2) | 0.120 (3) | 0.126 (3) | −0.039 (2) | 0.049 (2) | −0.039 (2) |
F15 | 0.108 (3) | 0.0448 (19) | 0.097 (2) | −0.0009 (18) | 0.047 (2) | 0.0055 (18) |
F16 | 0.0424 (19) | 0.071 (2) | 0.088 (2) | −0.0014 (15) | 0.0124 (17) | 0.0050 (17) |
F17 | 0.075 (2) | 0.074 (2) | 0.089 (2) | −0.0280 (18) | 0.0133 (18) | 0.0121 (18) |
F18 | 0.106 (3) | 0.049 (2) | 0.071 (2) | 0.0009 (17) | 0.0069 (18) | 0.0141 (17) |
F19 | 0.052 (2) | 0.077 (2) | 0.086 (2) | 0.0154 (16) | −0.0030 (17) | 0.0252 (18) |
F20 | 0.0390 (18) | 0.067 (2) | 0.076 (2) | −0.0043 (15) | −0.0020 (15) | 0.0161 (16) |
C47 | 0.038 (3) | 0.037 (3) | 0.031 (3) | 0.001 (2) | 0.011 (2) | −0.005 (2) |
C48 | 0.042 (3) | 0.045 (3) | 0.044 (3) | −0.005 (3) | 0.014 (3) | 0.001 (3) |
C49 | 0.071 (4) | 0.047 (3) | 0.052 (3) | −0.003 (3) | 0.028 (3) | 0.009 (3) |
C50 | 0.067 (4) | 0.051 (4) | 0.043 (3) | 0.012 (3) | 0.012 (3) | 0.011 (3) |
C51 | 0.044 (3) | 0.047 (3) | 0.039 (3) | 0.001 (3) | 0.005 (3) | −0.001 (3) |
C52 | 0.038 (3) | 0.032 (3) | 0.043 (3) | 0.001 (2) | 0.011 (2) | −0.007 (2) |
C53 | 0.043 (3) | 0.041 (3) | 0.062 (4) | −0.002 (3) | 0.010 (3) | −0.010 (3) |
C54 | 0.077 (4) | 0.029 (3) | 0.056 (4) | 0.015 (3) | 0.012 (3) | −0.002 (3) |
C55 | 0.048 (4) | 0.056 (4) | 0.055 (4) | 0.015 (3) | 0.011 (3) | −0.002 (3) |
C56 | 0.049 (4) | 0.051 (3) | 0.043 (3) | 0.004 (3) | 0.016 (3) | −0.003 (3) |
C57 | 0.034 (3) | 0.034 (3) | 0.040 (3) | 0.001 (2) | 0.007 (2) | 0.003 (2) |
C58 | 0.046 (3) | 0.053 (3) | 0.041 (3) | −0.005 (3) | 0.011 (3) | −0.002 (3) |
C59 | 0.072 (4) | 0.065 (4) | 0.056 (4) | −0.016 (3) | 0.031 (3) | 0.001 (3) |
C60 | 0.055 (4) | 0.067 (4) | 0.093 (5) | −0.016 (3) | 0.043 (4) | −0.006 (4) |
C61 | 0.036 (3) | 0.069 (4) | 0.073 (4) | −0.005 (3) | 0.012 (3) | 0.007 (3) |
C62 | 0.038 (3) | 0.067 (4) | 0.047 (3) | −0.005 (3) | 0.005 (3) | 0.009 (3) |
C63 | 0.026 (3) | 0.033 (3) | 0.036 (3) | 0.001 (2) | 0.003 (2) | −0.001 (2) |
C64 | 0.048 (3) | 0.041 (3) | 0.050 (3) | −0.001 (3) | 0.003 (3) | 0.001 (3) |
C65 | 0.067 (4) | 0.030 (3) | 0.072 (4) | −0.007 (3) | 0.001 (3) | −0.011 (3) |
C66 | 0.053 (4) | 0.058 (4) | 0.070 (4) | 0.002 (3) | 0.004 (3) | −0.030 (3) |
C67 | 0.057 (4) | 0.060 (4) | 0.059 (4) | −0.011 (3) | 0.021 (3) | −0.025 (3) |
C68 | 0.037 (3) | 0.048 (3) | 0.047 (3) | −0.007 (2) | 0.009 (3) | −0.012 (3) |
C69 | 0.036 (3) | 0.041 (3) | 0.035 (3) | 0.003 (2) | 0.005 (2) | −0.002 (2) |
C70 | 0.059 (4) | 0.047 (3) | 0.050 (3) | 0.006 (3) | 0.018 (3) | −0.003 (3) |
C71 | 0.076 (4) | 0.070 (4) | 0.057 (4) | 0.018 (3) | 0.029 (3) | −0.010 (3) |
C72 | 0.061 (4) | 0.090 (5) | 0.039 (3) | 0.006 (3) | 0.016 (3) | −0.007 (3) |
C73 | 0.068 (4) | 0.069 (4) | 0.051 (4) | −0.001 (3) | 0.020 (3) | 0.012 (3) |
C74 | 0.052 (3) | 0.048 (3) | 0.042 (3) | −0.001 (3) | 0.008 (3) | −0.008 (3) |
C75 | 0.036 (3) | 0.029 (3) | 0.046 (3) | 0.006 (2) | 0.010 (3) | 0.001 (2) |
C76 | 0.054 (4) | 0.047 (3) | 0.049 (3) | −0.003 (3) | 0.015 (3) | −0.011 (3) |
C77 | 0.058 (4) | 0.051 (4) | 0.071 (4) | −0.018 (3) | −0.001 (3) | −0.015 (3) |
C78 | 0.038 (3) | 0.052 (4) | 0.074 (4) | −0.006 (3) | 0.003 (3) | 0.014 (3) |
C79 | 0.043 (3) | 0.060 (4) | 0.054 (4) | −0.009 (3) | 0.015 (3) | 0.004 (3) |
C80 | 0.048 (3) | 0.051 (3) | 0.049 (3) | −0.004 (3) | 0.012 (3) | −0.002 (3) |
C81 | 0.042 (3) | 0.044 (3) | 0.031 (3) | 0.002 (3) | 0.006 (2) | −0.011 (2) |
C82 | 0.044 (3) | 0.047 (3) | 0.046 (3) | 0.001 (3) | 0.011 (3) | −0.006 (3) |
C83 | 0.061 (4) | 0.057 (4) | 0.057 (4) | 0.025 (3) | 0.008 (3) | −0.004 (3) |
C84 | 0.037 (4) | 0.103 (6) | 0.058 (4) | 0.024 (4) | 0.002 (3) | −0.019 (4) |
C85 | 0.042 (4) | 0.080 (5) | 0.072 (4) | −0.020 (4) | 0.025 (3) | −0.029 (4) |
C86 | 0.067 (4) | 0.043 (4) | 0.045 (3) | 0.003 (3) | 0.024 (3) | −0.006 (3) |
C87 | 0.034 (3) | 0.044 (3) | 0.035 (3) | 0.000 (2) | 0.003 (2) | −0.001 (2) |
C88 | 0.033 (3) | 0.064 (4) | 0.046 (3) | 0.007 (3) | 0.005 (3) | 0.000 (3) |
C89 | 0.052 (4) | 0.050 (4) | 0.054 (4) | −0.017 (3) | 0.015 (3) | 0.003 (3) |
C90 | 0.070 (4) | 0.036 (3) | 0.038 (3) | 0.008 (3) | 0.005 (3) | 0.013 (3) |
C91 | 0.036 (3) | 0.050 (4) | 0.047 (3) | 0.009 (3) | −0.003 (3) | 0.008 (3) |
C92 | 0.038 (3) | 0.049 (3) | 0.037 (3) | −0.005 (3) | 0.002 (2) | 0.003 (3) |
Pd1—P2 | 2.2926 (12) | Pd2—P3 | 2.3163 (11) |
Pd1—P1 | 2.3418 (11) | Pd2—P4 | 2.3286 (12) |
Pd1—S2 | 2.3651 (11) | Pd2—S3 | 2.3446 (12) |
Pd1—S1 | 2.3769 (12) | Pd2—S4 | 2.3746 (12) |
Fe1—C1 | 2.010 (4) | Fe2—C47 | 1.993 (4) |
Fe1—C2 | 2.015 (4) | Fe2—C48 | 2.011 (4) |
Fe1—C5 | 2.025 (4) | Fe2—C56 | 2.015 (4) |
Fe1—C10 | 2.028 (4) | Fe2—C52 | 2.015 (4) |
Fe1—C6 | 2.028 (4) | Fe2—C51 | 2.022 (4) |
Fe1—C7 | 2.029 (4) | Fe2—C53 | 2.022 (4) |
Fe1—C8 | 2.033 (4) | Fe2—C54 | 2.038 (4) |
Fe1—C9 | 2.044 (4) | Fe2—C55 | 2.041 (4) |
Fe1—C3 | 2.050 (4) | Fe2—C50 | 2.042 (4) |
Fe1—C4 | 2.051 (4) | Fe2—C49 | 2.051 (4) |
S1—C35 | 1.753 (5) | S3—C81 | 1.743 (4) |
S2—C41 | 1.748 (4) | S4—C87 | 1.747 (4) |
P1—C6 | 1.818 (4) | P3—C47 | 1.796 (4) |
P1—C17 | 1.827 (4) | P3—C63 | 1.813 (4) |
P1—C11 | 1.828 (4) | P3—C57 | 1.818 (4) |
P2—C1 | 1.794 (4) | P4—C52 | 1.810 (4) |
P2—C23 | 1.810 (4) | P4—C69 | 1.829 (4) |
P2—C29 | 1.813 (4) | P4—C75 | 1.835 (4) |
F1—C36 | 1.356 (6) | F11—C82 | 1.348 (5) |
F2—C37 | 1.343 (6) | F12—C83 | 1.339 (5) |
F3—C38 | 1.352 (6) | F13—C84 | 1.348 (5) |
F3—F17 | 2.857 (4) | F14—C85 | 1.337 (5) |
F4—C39 | 1.351 (6) | F15—C86 | 1.329 (5) |
F5—C40 | 1.344 (5) | F16—C88 | 1.355 (5) |
F6—C42 | 1.340 (5) | F17—C89 | 1.339 (5) |
F7—C43 | 1.347 (5) | F18—C90 | 1.341 (5) |
F8—C44 | 1.350 (5) | F19—C91 | 1.343 (5) |
F9—C45 | 1.335 (5) | F20—C92 | 1.352 (5) |
F10—C46 | 1.342 (5) | C47—C48 | 1.415 (5) |
C1—C5 | 1.423 (5) | C47—C51 | 1.437 (5) |
C1—C2 | 1.426 (5) | C48—C49 | 1.408 (5) |
C2—C3 | 1.406 (5) | C48—H48 | 0.9300 |
C2—H2 | 0.9300 | C49—C50 | 1.405 (6) |
C3—C4 | 1.384 (6) | C49—H49 | 0.9300 |
C3—H3 | 0.9300 | C50—C51 | 1.398 (5) |
C4—C5 | 1.406 (5) | C50—H50 | 0.9300 |
C4—H4 | 0.9300 | C51—H51 | 0.9300 |
C5—H5 | 0.9300 | C52—C53 | 1.411 (5) |
C6—C10 | 1.416 (5) | C52—C56 | 1.429 (5) |
C6—C7 | 1.423 (5) | C53—C54 | 1.401 (5) |
C7—C8 | 1.412 (5) | C53—H53 | 0.9300 |
C7—H7 | 0.9300 | C54—C55 | 1.408 (6) |
C8—C9 | 1.388 (6) | C54—H54 | 0.9300 |
C8—H8 | 0.9300 | C55—C56 | 1.393 (5) |
C9—C10 | 1.400 (5) | C55—H55 | 0.9300 |
C9—H9 | 0.9300 | C56—H56 | 0.9300 |
C10—H10 | 0.9300 | C57—C58 | 1.382 (5) |
C11—C12 | 1.361 (6) | C57—C62 | 1.386 (5) |
C11—C16 | 1.363 (5) | C58—C59 | 1.362 (6) |
C12—C13 | 1.388 (6) | C58—H58 | 0.9300 |
C12—H12 | 0.9300 | C59—C60 | 1.370 (6) |
C13—C14 | 1.351 (7) | C59—H59 | 0.9300 |
C13—H13 | 0.9300 | C60—C61 | 1.375 (6) |
C14—C15 | 1.334 (6) | C60—H60 | 0.9300 |
C14—H14 | 0.9300 | C61—C62 | 1.372 (6) |
C15—C16 | 1.394 (6) | C61—H61 | 0.9300 |
C15—H15 | 0.9300 | C62—H62 | 0.9300 |
C16—H16 | 0.9300 | C63—C68 | 1.381 (5) |
C17—C22 | 1.380 (6) | C63—C64 | 1.393 (5) |
C17—C18 | 1.384 (5) | C64—C65 | 1.384 (6) |
C18—C19 | 1.382 (6) | C64—H64 | 0.9300 |
C18—H18 | 0.9300 | C65—C66 | 1.370 (6) |
C19—C20 | 1.345 (6) | C65—H65 | 0.9300 |
C19—H19 | 0.9300 | C66—C67 | 1.344 (6) |
C20—C21 | 1.358 (6) | C66—H66 | 0.9300 |
C20—H20 | 0.9300 | C67—C68 | 1.368 (5) |
C21—C22 | 1.383 (6) | C67—H67 | 0.9300 |
C21—H21 | 0.9300 | C68—H68 | 0.9300 |
C22—H22 | 0.9300 | C69—C74 | 1.369 (5) |
C23—C24 | 1.381 (5) | C69—C70 | 1.383 (5) |
C23—C28 | 1.388 (5) | C70—C71 | 1.361 (6) |
C24—C25 | 1.371 (5) | C70—H70 | 0.9300 |
C24—H24 | 0.9300 | C71—C72 | 1.362 (6) |
C25—C26 | 1.363 (6) | C71—H71 | 0.9300 |
C25—H25 | 0.9300 | C72—C73 | 1.365 (6) |
C26—C27 | 1.376 (6) | C72—H72 | 0.9300 |
C26—H26 | 0.9300 | C73—C74 | 1.388 (6) |
C27—C28 | 1.383 (5) | C73—H73 | 0.9300 |
C27—H27 | 0.9300 | C74—H74 | 0.9300 |
C28—H28 | 0.9300 | C75—C80 | 1.381 (5) |
C29—C34 | 1.377 (5) | C75—C76 | 1.387 (5) |
C29—C30 | 1.386 (5) | C76—C77 | 1.369 (6) |
C30—C31 | 1.379 (5) | C76—H76 | 0.9300 |
C30—H30 | 0.9300 | C77—C78 | 1.362 (6) |
C31—C32 | 1.358 (6) | C77—H77 | 0.9300 |
C31—H31 | 0.9300 | C78—C79 | 1.359 (6) |
C32—C33 | 1.373 (7) | C78—H78 | 0.9300 |
C32—H32 | 0.9300 | C79—C80 | 1.388 (5) |
C33—C34 | 1.375 (6) | C79—H79 | 0.9300 |
C33—H33 | 0.9300 | C80—H80 | 0.9300 |
C34—H34 | 0.9300 | C81—C86 | 1.389 (6) |
C35—C36 | 1.380 (6) | C81—C82 | 1.394 (6) |
C35—C40 | 1.388 (6) | C82—C83 | 1.361 (6) |
C36—C37 | 1.377 (7) | C83—C84 | 1.347 (7) |
C37—C38 | 1.351 (7) | C84—C85 | 1.373 (7) |
C38—C39 | 1.350 (7) | C85—C86 | 1.372 (6) |
C39—C40 | 1.386 (6) | C87—C88 | 1.380 (6) |
C41—C46 | 1.372 (5) | C87—C92 | 1.386 (5) |
C41—C42 | 1.383 (6) | C88—C89 | 1.372 (6) |
C42—C43 | 1.361 (6) | C89—C90 | 1.368 (6) |
C43—C44 | 1.357 (7) | C90—C91 | 1.346 (6) |
C44—C45 | 1.361 (7) | C91—C92 | 1.372 (6) |
C45—C46 | 1.370 (6) | ||
P2—Pd1—P1 | 96.56 (4) | P3—Pd2—P4 | 97.38 (4) |
P2—Pd1—S2 | 85.61 (4) | P3—Pd2—S3 | 84.55 (4) |
P1—Pd1—S2 | 167.71 (4) | P4—Pd2—S3 | 170.39 (5) |
P2—Pd1—S1 | 171.24 (4) | P3—Pd2—S4 | 174.47 (4) |
P1—Pd1—S1 | 87.45 (4) | P4—Pd2—S4 | 82.82 (4) |
S2—Pd1—S1 | 92.13 (4) | S3—Pd2—S4 | 96.18 (4) |
C1—Fe1—C2 | 41.51 (15) | C47—Fe2—C48 | 41.38 (15) |
C1—Fe1—C5 | 41.29 (14) | C47—Fe2—C56 | 109.71 (18) |
C2—Fe1—C5 | 68.63 (17) | C48—Fe2—C56 | 139.91 (19) |
C1—Fe1—C10 | 139.83 (17) | C47—Fe2—C52 | 108.39 (17) |
C2—Fe1—C10 | 178.42 (18) | C48—Fe2—C52 | 111.08 (18) |
C5—Fe1—C10 | 112.94 (18) | C56—Fe2—C52 | 41.55 (15) |
C1—Fe1—C6 | 110.27 (16) | C47—Fe2—C51 | 41.93 (15) |
C2—Fe1—C6 | 139.11 (18) | C48—Fe2—C51 | 68.92 (17) |
C5—Fe1—C6 | 111.59 (17) | C56—Fe2—C51 | 109.73 (19) |
C10—Fe1—C6 | 40.87 (15) | C52—Fe2—C51 | 137.25 (18) |
C1—Fe1—C7 | 110.38 (17) | C47—Fe2—C53 | 137.51 (18) |
C2—Fe1—C7 | 111.03 (18) | C48—Fe2—C53 | 111.82 (18) |
C5—Fe1—C7 | 139.62 (18) | C56—Fe2—C53 | 68.53 (18) |
C10—Fe1—C7 | 67.97 (17) | C52—Fe2—C53 | 40.91 (15) |
C6—Fe1—C7 | 41.06 (15) | C51—Fe2—C53 | 178.09 (19) |
C1—Fe1—C8 | 138.49 (19) | C47—Fe2—C54 | 177.22 (18) |
C2—Fe1—C8 | 110.89 (19) | C48—Fe2—C54 | 139.3 (2) |
C5—Fe1—C8 | 179.46 (19) | C56—Fe2—C54 | 68.19 (19) |
C10—Fe1—C8 | 67.54 (18) | C52—Fe2—C54 | 68.83 (17) |
C6—Fe1—C8 | 68.92 (17) | C51—Fe2—C54 | 140.12 (19) |
C7—Fe1—C8 | 40.69 (15) | C53—Fe2—C54 | 40.35 (16) |
C1—Fe1—C9 | 178.08 (19) | C47—Fe2—C55 | 138.96 (19) |
C2—Fe1—C9 | 138.39 (19) | C48—Fe2—C55 | 179.6 (2) |
C5—Fe1—C9 | 140.44 (19) | C56—Fe2—C55 | 40.17 (16) |
C10—Fe1—C9 | 40.23 (15) | C52—Fe2—C55 | 68.77 (17) |
C6—Fe1—C9 | 68.64 (17) | C51—Fe2—C55 | 111.42 (19) |
C7—Fe1—C9 | 67.74 (18) | C53—Fe2—C55 | 67.85 (18) |
C8—Fe1—C9 | 39.79 (16) | C54—Fe2—C55 | 40.40 (16) |
C1—Fe1—C3 | 68.90 (16) | C47—Fe2—C50 | 69.43 (17) |
C2—Fe1—C3 | 40.44 (15) | C48—Fe2—C50 | 68.24 (18) |
C5—Fe1—C3 | 67.57 (17) | C56—Fe2—C50 | 137.5 (2) |
C10—Fe1—C3 | 139.60 (19) | C52—Fe2—C50 | 177.48 (19) |
C6—Fe1—C3 | 179.10 (19) | C51—Fe2—C50 | 40.26 (16) |
C7—Fe1—C3 | 139.39 (19) | C53—Fe2—C50 | 141.6 (2) |
C8—Fe1—C3 | 111.91 (19) | C54—Fe2—C50 | 113.34 (19) |
C9—Fe1—C3 | 112.20 (18) | C55—Fe2—C50 | 111.9 (2) |
C1—Fe1—C4 | 68.79 (17) | C47—Fe2—C49 | 69.21 (17) |
C2—Fe1—C4 | 67.63 (18) | C48—Fe2—C49 | 40.55 (15) |
C5—Fe1—C4 | 40.36 (15) | C56—Fe2—C49 | 177.5 (2) |
C10—Fe1—C4 | 113.36 (18) | C52—Fe2—C49 | 140.7 (2) |
C6—Fe1—C4 | 140.09 (19) | C51—Fe2—C49 | 67.94 (18) |
C7—Fe1—C4 | 178.65 (18) | C53—Fe2—C49 | 113.8 (2) |
C8—Fe1—C4 | 139.3 (2) | C54—Fe2—C49 | 113.0 (2) |
C9—Fe1—C4 | 113.09 (19) | C55—Fe2—C49 | 139.4 (2) |
C3—Fe1—C4 | 39.44 (16) | C50—Fe2—C49 | 40.14 (16) |
C35—S1—Pd1 | 103.74 (17) | C81—S3—Pd2 | 112.43 (15) |
C41—S2—Pd1 | 105.90 (14) | C87—S4—Pd2 | 108.33 (15) |
C6—P1—C17 | 99.96 (19) | C47—P3—C63 | 101.98 (19) |
C6—P1—C11 | 102.7 (2) | C47—P3—C57 | 109.48 (19) |
C17—P1—C11 | 104.4 (2) | C63—P3—C57 | 102.06 (19) |
C6—P1—Pd1 | 119.14 (14) | C47—P3—Pd2 | 114.84 (14) |
C17—P1—Pd1 | 106.31 (15) | C63—P3—Pd2 | 117.44 (13) |
C11—P1—Pd1 | 121.38 (15) | C57—P3—Pd2 | 110.02 (15) |
C1—P2—C23 | 108.94 (19) | C52—P4—C69 | 99.7 (2) |
C1—P2—C29 | 105.8 (2) | C52—P4—C75 | 103.2 (2) |
C23—P2—C29 | 100.87 (18) | C69—P4—C75 | 104.8 (2) |
C1—P2—Pd1 | 111.99 (14) | C52—P4—Pd2 | 122.13 (14) |
C23—P2—Pd1 | 112.75 (15) | C69—P4—Pd2 | 120.84 (16) |
C29—P2—Pd1 | 115.68 (13) | C75—P4—Pd2 | 103.85 (14) |
C5—C1—C2 | 106.2 (4) | C48—C47—C51 | 106.3 (4) |
C5—C1—P2 | 121.6 (3) | C48—C47—P3 | 124.0 (3) |
C2—C1—P2 | 131.9 (3) | C51—C47—P3 | 129.7 (3) |
C5—C1—Fe1 | 69.9 (2) | C48—C47—Fe2 | 70.0 (2) |
C2—C1—Fe1 | 69.5 (2) | C51—C47—Fe2 | 70.1 (2) |
P2—C1—Fe1 | 120.0 (2) | P3—C47—Fe2 | 125.1 (2) |
C3—C2—C1 | 108.4 (4) | C49—C48—C47 | 109.0 (4) |
C3—C2—Fe1 | 71.1 (3) | C49—C48—Fe2 | 71.3 (3) |
C1—C2—Fe1 | 69.0 (2) | C47—C48—Fe2 | 68.7 (2) |
C3—C2—H2 | 125.8 | C49—C48—H48 | 125.5 |
C1—C2—H2 | 125.8 | C47—C48—H48 | 125.5 |
Fe1—C2—H2 | 125.6 | Fe2—C48—H48 | 126.1 |
C4—C3—C2 | 108.4 (4) | C50—C49—C48 | 107.8 (4) |
C4—C3—Fe1 | 70.3 (3) | C50—C49—Fe2 | 69.6 (3) |
C2—C3—Fe1 | 68.4 (2) | C48—C49—Fe2 | 68.2 (3) |
C4—C3—H3 | 125.8 | C50—C49—H49 | 126.1 |
C2—C3—H3 | 125.8 | C48—C49—H49 | 126.1 |
Fe1—C3—H3 | 127.0 | Fe2—C49—H49 | 127.7 |
C3—C4—C5 | 108.6 (4) | C51—C50—C49 | 108.6 (4) |
C3—C4—Fe1 | 70.3 (3) | C51—C50—Fe2 | 69.1 (3) |
C5—C4—Fe1 | 68.8 (2) | C49—C50—Fe2 | 70.3 (3) |
C3—C4—H4 | 125.7 | C51—C50—H50 | 125.7 |
C5—C4—H4 | 125.7 | C49—C50—H50 | 125.7 |
Fe1—C4—H4 | 126.8 | Fe2—C50—H50 | 126.5 |
C4—C5—C1 | 108.4 (4) | C50—C51—C47 | 108.3 (4) |
C4—C5—Fe1 | 70.8 (3) | C50—C51—Fe2 | 70.6 (3) |
C1—C5—Fe1 | 68.8 (2) | C47—C51—Fe2 | 68.0 (2) |
C4—C5—H5 | 125.8 | C50—C51—H51 | 125.9 |
C1—C5—H5 | 125.8 | C47—C51—H51 | 125.9 |
Fe1—C5—H5 | 126.2 | Fe2—C51—H51 | 127.1 |
C10—C6—C7 | 106.0 (4) | C53—C52—C56 | 106.3 (4) |
C10—C6—P1 | 125.5 (3) | C53—C52—P4 | 127.8 (4) |
C7—C6—P1 | 128.5 (3) | C56—C52—P4 | 125.9 (4) |
C10—C6—Fe1 | 69.6 (2) | C53—C52—Fe2 | 69.8 (3) |
C7—C6—Fe1 | 69.5 (2) | C56—C52—Fe2 | 69.2 (2) |
P1—C6—Fe1 | 125.6 (2) | P4—C52—Fe2 | 127.1 (2) |
C8—C7—C6 | 108.3 (4) | C54—C53—C52 | 109.1 (4) |
C8—C7—Fe1 | 69.8 (3) | C54—C53—Fe2 | 70.4 (3) |
C6—C7—Fe1 | 69.4 (2) | C52—C53—Fe2 | 69.3 (2) |
C8—C7—H7 | 125.9 | C54—C53—H53 | 125.4 |
C6—C7—H7 | 125.9 | C52—C53—H53 | 125.4 |
Fe1—C7—H7 | 126.5 | Fe2—C53—H53 | 126.4 |
C9—C8—C7 | 108.4 (4) | C53—C54—C55 | 107.7 (4) |
C9—C8—Fe1 | 70.5 (3) | C53—C54—Fe2 | 69.2 (3) |
C7—C8—Fe1 | 69.5 (3) | C55—C54—Fe2 | 69.9 (3) |
C9—C8—H8 | 125.8 | C53—C54—H54 | 126.2 |
C7—C8—H8 | 125.8 | C55—C54—H54 | 126.2 |
Fe1—C8—H8 | 125.7 | Fe2—C54—H54 | 126.3 |
C8—C9—C10 | 108.1 (4) | C56—C55—C54 | 108.4 (4) |
C8—C9—Fe1 | 69.7 (3) | C56—C55—Fe2 | 68.9 (3) |
C10—C9—Fe1 | 69.2 (3) | C54—C55—Fe2 | 69.7 (3) |
C8—C9—H9 | 125.9 | C56—C55—H55 | 125.8 |
C10—C9—H9 | 125.9 | C54—C55—H55 | 125.8 |
Fe1—C9—H9 | 126.7 | Fe2—C55—H55 | 127.2 |
C9—C10—C6 | 109.2 (4) | C55—C56—C52 | 108.5 (4) |
C9—C10—Fe1 | 70.5 (3) | C55—C56—Fe2 | 70.9 (3) |
C6—C10—Fe1 | 69.6 (2) | C52—C56—Fe2 | 69.2 (2) |
C9—C10—H10 | 125.4 | C55—C56—H56 | 125.7 |
C6—C10—H10 | 125.4 | C52—C56—H56 | 125.7 |
Fe1—C10—H10 | 126.1 | Fe2—C56—H56 | 125.7 |
C12—C11—C16 | 117.2 (4) | C58—C57—C62 | 117.3 (4) |
C12—C11—P1 | 122.1 (4) | C58—C57—P3 | 120.1 (3) |
C16—C11—P1 | 120.5 (4) | C62—C57—P3 | 122.3 (4) |
C11—C12—C13 | 121.8 (5) | C59—C58—C57 | 121.7 (5) |
C11—C12—H12 | 119.1 | C59—C58—H58 | 119.2 |
C13—C12—H12 | 119.1 | C57—C58—H58 | 119.2 |
C14—C13—C12 | 119.7 (5) | C58—C59—C60 | 120.1 (5) |
C14—C13—H13 | 120.2 | C58—C59—H59 | 119.9 |
C12—C13—H13 | 120.2 | C60—C59—H59 | 119.9 |
C15—C14—C13 | 119.8 (5) | C59—C60—C61 | 119.9 (5) |
C15—C14—H14 | 120.1 | C59—C60—H60 | 120.1 |
C13—C14—H14 | 120.1 | C61—C60—H60 | 120.1 |
C14—C15—C16 | 120.6 (5) | C62—C61—C60 | 119.4 (5) |
C14—C15—H15 | 119.7 | C62—C61—H61 | 120.3 |
C16—C15—H15 | 119.7 | C60—C61—H61 | 120.3 |
C11—C16—C15 | 121.0 (5) | C61—C62—C57 | 121.6 (5) |
C11—C16—H16 | 119.5 | C61—C62—H62 | 119.2 |
C15—C16—H16 | 119.5 | C57—C62—H62 | 119.2 |
C22—C17—C18 | 117.8 (4) | C68—C63—C64 | 118.5 (4) |
C22—C17—P1 | 119.4 (3) | C68—C63—P3 | 120.9 (3) |
C18—C17—P1 | 122.4 (4) | C64—C63—P3 | 120.6 (4) |
C19—C18—C17 | 119.9 (5) | C65—C64—C63 | 119.9 (5) |
C19—C18—H18 | 120.1 | C65—C64—H64 | 120.1 |
C17—C18—H18 | 120.1 | C63—C64—H64 | 120.1 |
C20—C19—C18 | 121.0 (5) | C66—C65—C64 | 119.5 (5) |
C20—C19—H19 | 119.5 | C66—C65—H65 | 120.2 |
C18—C19—H19 | 119.5 | C64—C65—H65 | 120.2 |
C19—C20—C21 | 120.6 (5) | C67—C66—C65 | 121.0 (5) |
C19—C20—H20 | 119.7 | C67—C66—H66 | 119.5 |
C21—C20—H20 | 119.7 | C65—C66—H66 | 119.5 |
C20—C21—C22 | 119.1 (5) | C66—C67—C68 | 120.3 (5) |
C20—C21—H21 | 120.4 | C66—C67—H67 | 119.9 |
C22—C21—H21 | 120.4 | C68—C67—H67 | 119.9 |
C17—C22—C21 | 121.5 (5) | C67—C68—C63 | 120.8 (4) |
C17—C22—H22 | 119.3 | C67—C68—H68 | 119.6 |
C21—C22—H22 | 119.3 | C63—C68—H68 | 119.6 |
C24—C23—C28 | 118.1 (4) | C74—C69—C70 | 118.5 (4) |
C24—C23—P2 | 122.3 (3) | C74—C69—P4 | 122.1 (4) |
C28—C23—P2 | 119.6 (3) | C70—C69—P4 | 119.3 (4) |
C25—C24—C23 | 121.5 (4) | C71—C70—C69 | 121.1 (5) |
C25—C24—H24 | 119.3 | C71—C70—H70 | 119.4 |
C23—C24—H24 | 119.3 | C69—C70—H70 | 119.4 |
C26—C25—C24 | 119.7 (5) | C70—C71—C72 | 120.6 (5) |
C26—C25—H25 | 120.1 | C70—C71—H71 | 119.7 |
C24—C25—H25 | 120.1 | C72—C71—H71 | 119.7 |
C25—C26—C27 | 120.4 (5) | C71—C72—C73 | 119.0 (5) |
C25—C26—H26 | 119.8 | C71—C72—H72 | 120.5 |
C27—C26—H26 | 119.8 | C73—C72—H72 | 120.5 |
C26—C27—C28 | 119.7 (5) | C72—C73—C74 | 121.1 (5) |
C26—C27—H27 | 120.1 | C72—C73—H73 | 119.5 |
C28—C27—H27 | 120.1 | C74—C73—H73 | 119.5 |
C27—C28—C23 | 120.5 (4) | C69—C74—C73 | 119.6 (5) |
C27—C28—H28 | 119.8 | C69—C74—H74 | 120.2 |
C23—C28—H28 | 119.8 | C73—C74—H74 | 120.2 |
C34—C29—C30 | 118.5 (4) | C80—C75—C76 | 118.3 (4) |
C34—C29—P2 | 122.2 (4) | C80—C75—P4 | 117.9 (4) |
C30—C29—P2 | 119.3 (4) | C76—C75—P4 | 123.7 (4) |
C31—C30—C29 | 120.8 (5) | C77—C76—C75 | 120.4 (5) |
C31—C30—H30 | 119.6 | C77—C76—H76 | 119.8 |
C29—C30—H30 | 119.6 | C75—C76—H76 | 119.8 |
C32—C31—C30 | 119.7 (5) | C78—C77—C76 | 120.7 (5) |
C32—C31—H31 | 120.2 | C78—C77—H77 | 119.7 |
C30—C31—H31 | 120.2 | C76—C77—H77 | 119.7 |
C31—C32—C33 | 120.4 (5) | C79—C78—C77 | 120.3 (5) |
C31—C32—H32 | 119.8 | C79—C78—H78 | 119.8 |
C33—C32—H32 | 119.8 | C77—C78—H78 | 119.8 |
C32—C33—C34 | 120.1 (5) | C78—C79—C80 | 119.6 (5) |
C32—C33—H33 | 120.0 | C78—C79—H79 | 120.2 |
C34—C33—H33 | 120.0 | C80—C79—H79 | 120.2 |
C33—C34—C29 | 120.5 (5) | C75—C80—C79 | 120.7 (4) |
C33—C34—H34 | 119.8 | C75—C80—H80 | 119.6 |
C29—C34—H34 | 119.8 | C79—C80—H80 | 119.6 |
C36—C35—C40 | 114.0 (5) | C86—C81—C82 | 114.6 (4) |
C36—C35—S1 | 120.7 (4) | C86—C81—S3 | 124.5 (4) |
C40—C35—S1 | 125.3 (4) | C82—C81—S3 | 120.5 (4) |
F1—C36—C37 | 117.5 (5) | F11—C82—C83 | 116.9 (5) |
F1—C36—C35 | 119.2 (5) | F11—C82—C81 | 119.2 (4) |
C37—C36—C35 | 123.3 (6) | C83—C82—C81 | 123.9 (5) |
F2—C37—C38 | 119.4 (6) | F12—C83—C84 | 120.5 (6) |
F2—C37—C36 | 119.9 (7) | F12—C83—C82 | 120.2 (6) |
C38—C37—C36 | 120.6 (6) | C84—C83—C82 | 119.3 (5) |
C39—C38—C37 | 118.7 (6) | C83—C84—F13 | 120.6 (6) |
C39—C38—F3 | 120.5 (7) | C83—C84—C85 | 120.0 (5) |
C37—C38—F3 | 120.8 (6) | F13—C84—C85 | 119.3 (6) |
C38—C39—F4 | 120.5 (6) | F14—C85—C86 | 120.1 (6) |
C38—C39—C40 | 120.5 (6) | F14—C85—C84 | 119.9 (6) |
F4—C39—C40 | 119.0 (6) | C86—C85—C84 | 120.0 (5) |
F5—C40—C39 | 116.4 (5) | F15—C86—C85 | 117.8 (5) |
F5—C40—C35 | 120.9 (5) | F15—C86—C81 | 120.1 (5) |
C39—C40—C35 | 122.7 (5) | C85—C86—C81 | 122.1 (5) |
C46—C41—C42 | 114.6 (4) | C88—C87—C92 | 113.9 (4) |
C46—C41—S2 | 121.9 (4) | C88—C87—S4 | 126.9 (4) |
C42—C41—S2 | 123.4 (4) | C92—C87—S4 | 119.2 (4) |
F6—C42—C43 | 118.3 (5) | F16—C88—C89 | 117.2 (5) |
F6—C42—C41 | 118.2 (4) | F16—C88—C87 | 119.3 (5) |
C43—C42—C41 | 123.5 (5) | C89—C88—C87 | 123.5 (5) |
F7—C43—C44 | 119.7 (6) | F17—C89—C90 | 120.1 (5) |
F7—C43—C42 | 120.8 (6) | F17—C89—C88 | 120.5 (5) |
C44—C43—C42 | 119.5 (5) | C90—C89—C88 | 119.4 (5) |
F8—C44—C43 | 119.4 (6) | F18—C90—C91 | 120.6 (5) |
F8—C44—C45 | 121.0 (6) | F18—C90—C89 | 119.5 (5) |
C43—C44—C45 | 119.6 (5) | C91—C90—C89 | 119.8 (5) |
F9—C45—C44 | 119.7 (5) | F19—C91—C90 | 119.7 (5) |
F9—C45—C46 | 120.7 (5) | F19—C91—C92 | 120.8 (5) |
C44—C45—C46 | 119.6 (5) | C90—C91—C92 | 119.5 (5) |
F10—C46—C45 | 116.5 (5) | F20—C92—C91 | 117.0 (4) |
F10—C46—C41 | 120.4 (4) | F20—C92—C87 | 119.1 (4) |
C45—C46—C41 | 123.1 (5) | C91—C92—C87 | 123.9 (4) |
P1—Pd1—S1—C35 | −138.42 (17) | C42—C41—C46—C45 | −2.9 (7) |
S2—Pd1—S1—C35 | 53.88 (17) | S2—C41—C46—C45 | −179.8 (4) |
P2—Pd1—S2—C41 | −151.92 (17) | P3—Pd2—S3—C81 | 163.84 (18) |
P1—Pd1—S2—C41 | −51.2 (3) | S4—Pd2—S3—C81 | −21.67 (18) |
S1—Pd1—S2—C41 | 36.55 (17) | P4—Pd2—S4—C87 | 145.26 (16) |
P2—Pd1—P1—C6 | 25.66 (17) | S3—Pd2—S4—C87 | −44.36 (17) |
S2—Pd1—P1—C6 | −73.9 (3) | P4—Pd2—P3—C47 | 50.04 (15) |
S1—Pd1—P1—C6 | −162.16 (17) | S3—Pd2—P3—C47 | −120.48 (15) |
P2—Pd1—P1—C17 | 137.34 (14) | P4—Pd2—P3—C63 | 169.92 (17) |
S2—Pd1—P1—C17 | 37.8 (3) | S3—Pd2—P3—C63 | −0.60 (17) |
S1—Pd1—P1—C17 | −50.47 (15) | P4—Pd2—P3—C57 | −73.99 (15) |
P2—Pd1—P1—C11 | −103.78 (18) | S3—Pd2—P3—C57 | 115.48 (15) |
S2—Pd1—P1—C11 | 156.7 (2) | P3—Pd2—P4—C52 | −18.90 (18) |
S1—Pd1—P1—C11 | 68.41 (18) | S4—Pd2—P4—C52 | 166.68 (18) |
P1—Pd1—P2—C1 | −62.08 (15) | P3—Pd2—P4—C69 | 108.49 (16) |
S2—Pd1—P2—C1 | 105.77 (15) | S4—Pd2—P4—C69 | −65.94 (16) |
P1—Pd1—P2—C23 | 61.22 (14) | P3—Pd2—P4—C75 | −134.56 (15) |
S2—Pd1—P2—C23 | −130.94 (14) | S4—Pd2—P4—C75 | 51.01 (15) |
P1—Pd1—P2—C29 | 176.58 (17) | C63—P3—C47—C48 | −95.4 (4) |
S2—Pd1—P2—C29 | −15.58 (17) | C57—P3—C47—C48 | 157.0 (3) |
C23—P2—C1—C5 | −146.7 (3) | Pd2—P3—C47—C48 | 32.7 (4) |
C29—P2—C1—C5 | 105.6 (3) | C63—P3—C47—C51 | 84.0 (4) |
Pd1—P2—C1—C5 | −21.3 (4) | C57—P3—C47—C51 | −23.6 (4) |
C23—P2—C1—C2 | 25.4 (5) | Pd2—P3—C47—C51 | −147.9 (3) |
C29—P2—C1—C2 | −82.3 (4) | C63—P3—C47—Fe2 | 176.4 (3) |
Pd1—P2—C1—C2 | 150.9 (4) | C57—P3—C47—Fe2 | 68.8 (3) |
C23—P2—C1—Fe1 | −63.0 (3) | Pd2—P3—C47—Fe2 | −55.5 (3) |
C29—P2—C1—Fe1 | −170.7 (2) | C56—Fe2—C47—C48 | −145.4 (3) |
Pd1—P2—C1—Fe1 | 62.4 (2) | C52—Fe2—C47—C48 | −101.3 (3) |
C2—Fe1—C1—C5 | −117.0 (4) | C51—Fe2—C47—C48 | 116.7 (4) |
C10—Fe1—C1—C5 | 64.3 (4) | C53—Fe2—C47—C48 | −66.0 (4) |
C6—Fe1—C1—C5 | 100.0 (3) | C55—Fe2—C47—C48 | −179.8 (3) |
C7—Fe1—C1—C5 | 143.9 (3) | C50—Fe2—C47—C48 | 80.0 (3) |
C8—Fe1—C1—C5 | −179.3 (3) | C49—Fe2—C47—C48 | 37.0 (3) |
C3—Fe1—C1—C5 | −79.6 (3) | C48—Fe2—C47—C51 | −116.7 (4) |
C4—Fe1—C1—C5 | −37.2 (2) | C56—Fe2—C47—C51 | 97.9 (3) |
C5—Fe1—C1—C2 | 117.0 (4) | C52—Fe2—C47—C51 | 142.0 (3) |
C10—Fe1—C1—C2 | −178.7 (3) | C53—Fe2—C47—C51 | 177.3 (3) |
C6—Fe1—C1—C2 | −143.0 (3) | C55—Fe2—C47—C51 | 63.5 (4) |
C7—Fe1—C1—C2 | −99.1 (3) | C50—Fe2—C47—C51 | −36.7 (3) |
C8—Fe1—C1—C2 | −62.3 (4) | C49—Fe2—C47—C51 | −79.7 (3) |
C3—Fe1—C1—C2 | 37.4 (3) | C48—Fe2—C47—P3 | 118.2 (4) |
C4—Fe1—C1—C2 | 79.8 (3) | C56—Fe2—C47—P3 | −27.2 (3) |
C2—Fe1—C1—P2 | 127.3 (4) | C52—Fe2—C47—P3 | 16.9 (3) |
C5—Fe1—C1—P2 | −115.7 (4) | C51—Fe2—C47—P3 | −125.1 (4) |
C10—Fe1—C1—P2 | −51.4 (4) | C53—Fe2—C47—P3 | 52.2 (4) |
C6—Fe1—C1—P2 | −15.7 (3) | C55—Fe2—C47—P3 | −61.6 (4) |
C7—Fe1—C1—P2 | 28.3 (3) | C50—Fe2—C47—P3 | −161.8 (3) |
C8—Fe1—C1—P2 | 65.1 (4) | C49—Fe2—C47—P3 | 155.2 (3) |
C3—Fe1—C1—P2 | 164.7 (3) | C51—C47—C48—C49 | 1.0 (5) |
C4—Fe1—C1—P2 | −152.9 (3) | P3—C47—C48—C49 | −179.5 (3) |
C5—C1—C2—C3 | 0.2 (5) | Fe2—C47—C48—C49 | −60.1 (3) |
P2—C1—C2—C3 | −172.8 (3) | C51—C47—C48—Fe2 | 61.0 (3) |
Fe1—C1—C2—C3 | −60.5 (3) | P3—C47—C48—Fe2 | −119.5 (3) |
C5—C1—C2—Fe1 | 60.7 (3) | C47—Fe2—C48—C49 | 120.1 (4) |
P2—C1—C2—Fe1 | −112.4 (4) | C56—Fe2—C48—C49 | 176.3 (3) |
C1—Fe1—C2—C3 | 119.2 (4) | C52—Fe2—C48—C49 | −145.7 (3) |
C5—Fe1—C2—C3 | 80.1 (3) | C51—Fe2—C48—C49 | 80.3 (3) |
C6—Fe1—C2—C3 | 178.8 (3) | C53—Fe2—C48—C49 | −101.6 (3) |
C7—Fe1—C2—C3 | −143.4 (3) | C54—Fe2—C48—C49 | −64.1 (4) |
C8—Fe1—C2—C3 | −99.7 (3) | C50—Fe2—C48—C49 | 36.9 (3) |
C9—Fe1—C2—C3 | −63.7 (4) | C56—Fe2—C48—C47 | 56.2 (4) |
C4—Fe1—C2—C3 | 36.4 (3) | C52—Fe2—C48—C47 | 94.2 (3) |
C5—Fe1—C2—C1 | −39.2 (2) | C51—Fe2—C48—C47 | −39.8 (2) |
C6—Fe1—C2—C1 | 59.6 (4) | C53—Fe2—C48—C47 | 138.3 (3) |
C7—Fe1—C2—C1 | 97.4 (3) | C54—Fe2—C48—C47 | 175.9 (3) |
C8—Fe1—C2—C1 | 141.1 (3) | C50—Fe2—C48—C47 | −83.2 (3) |
C9—Fe1—C2—C1 | 177.1 (3) | C49—Fe2—C48—C47 | −120.1 (4) |
C3—Fe1—C2—C1 | −119.2 (4) | C47—C48—C49—C50 | 0.1 (5) |
C4—Fe1—C2—C1 | −82.8 (3) | Fe2—C48—C49—C50 | −58.4 (3) |
C1—C2—C3—C4 | 0.1 (5) | C47—C48—C49—Fe2 | 58.5 (3) |
Fe1—C2—C3—C4 | −59.1 (3) | C47—Fe2—C49—C50 | 82.4 (3) |
C1—C2—C3—Fe1 | 59.2 (3) | C48—Fe2—C49—C50 | 120.1 (4) |
C1—Fe1—C3—C4 | 81.9 (3) | C52—Fe2—C49—C50 | 176.3 (3) |
C2—Fe1—C3—C4 | 120.2 (4) | C51—Fe2—C49—C50 | 37.2 (3) |
C5—Fe1—C3—C4 | 37.3 (3) | C53—Fe2—C49—C50 | −143.6 (3) |
C10—Fe1—C3—C4 | −62.3 (4) | C54—Fe2—C49—C50 | −99.5 (3) |
C7—Fe1—C3—C4 | 179.0 (3) | C55—Fe2—C49—C50 | −60.5 (4) |
C8—Fe1—C3—C4 | −142.9 (3) | C47—Fe2—C49—C48 | −37.7 (3) |
C9—Fe1—C3—C4 | −99.8 (3) | C52—Fe2—C49—C48 | 56.2 (4) |
C1—Fe1—C3—C2 | −38.3 (3) | C51—Fe2—C49—C48 | −82.9 (3) |
C5—Fe1—C3—C2 | −82.9 (3) | C53—Fe2—C49—C48 | 96.3 (3) |
C10—Fe1—C3—C2 | 177.6 (3) | C54—Fe2—C49—C48 | 140.4 (3) |
C7—Fe1—C3—C2 | 58.8 (4) | C55—Fe2—C49—C48 | 179.5 (3) |
C8—Fe1—C3—C2 | 96.9 (3) | C50—Fe2—C49—C48 | −120.1 (4) |
C9—Fe1—C3—C2 | 140.0 (3) | C48—C49—C50—C51 | −1.1 (5) |
C4—Fe1—C3—C2 | −120.2 (4) | Fe2—C49—C50—C51 | −58.7 (3) |
C2—C3—C4—C5 | −0.3 (5) | C48—C49—C50—Fe2 | 57.5 (3) |
Fe1—C3—C4—C5 | −58.3 (3) | C47—Fe2—C50—C51 | 38.1 (3) |
C2—C3—C4—Fe1 | 57.9 (3) | C48—Fe2—C50—C51 | 82.7 (3) |
C1—Fe1—C4—C3 | −82.2 (3) | C56—Fe2—C50—C51 | −59.0 (4) |
C2—Fe1—C4—C3 | −37.3 (3) | C53—Fe2—C50—C51 | −179.3 (3) |
C5—Fe1—C4—C3 | −120.2 (4) | C54—Fe2—C50—C51 | −141.6 (3) |
C10—Fe1—C4—C3 | 141.3 (3) | C55—Fe2—C50—C51 | −97.7 (3) |
C6—Fe1—C4—C3 | −178.8 (3) | C49—Fe2—C50—C51 | 119.9 (4) |
C8—Fe1—C4—C3 | 59.1 (4) | C47—Fe2—C50—C49 | −81.8 (3) |
C9—Fe1—C4—C3 | 97.4 (3) | C48—Fe2—C50—C49 | −37.3 (3) |
C1—Fe1—C4—C5 | 38.0 (2) | C56—Fe2—C50—C49 | −178.9 (3) |
C2—Fe1—C4—C5 | 82.9 (3) | C51—Fe2—C50—C49 | −119.9 (4) |
C10—Fe1—C4—C5 | −98.5 (3) | C53—Fe2—C50—C49 | 60.8 (4) |
C6—Fe1—C4—C5 | −58.6 (4) | C54—Fe2—C50—C49 | 98.5 (3) |
C8—Fe1—C4—C5 | 179.3 (3) | C55—Fe2—C50—C49 | 142.4 (3) |
C9—Fe1—C4—C5 | −142.4 (3) | C49—C50—C51—C47 | 1.7 (5) |
C3—Fe1—C4—C5 | 120.2 (4) | Fe2—C50—C51—C47 | −57.7 (3) |
C3—C4—C5—C1 | 0.5 (5) | C49—C50—C51—Fe2 | 59.4 (3) |
Fe1—C4—C5—C1 | −58.7 (3) | C48—C47—C51—C50 | −1.7 (5) |
C3—C4—C5—Fe1 | 59.1 (3) | P3—C47—C51—C50 | 178.9 (3) |
C2—C1—C5—C4 | −0.4 (5) | Fe2—C47—C51—C50 | 59.3 (3) |
P2—C1—C5—C4 | 173.5 (3) | C48—C47—C51—Fe2 | −61.0 (3) |
Fe1—C1—C5—C4 | 60.0 (3) | P3—C47—C51—Fe2 | 119.6 (4) |
C2—C1—C5—Fe1 | −60.3 (3) | C47—Fe2—C51—C50 | −120.1 (4) |
P2—C1—C5—Fe1 | 113.6 (3) | C48—Fe2—C51—C50 | −80.8 (3) |
C1—Fe1—C5—C4 | −119.5 (4) | C56—Fe2—C51—C50 | 142.1 (3) |
C2—Fe1—C5—C4 | −80.2 (3) | C52—Fe2—C51—C50 | −179.5 (3) |
C10—Fe1—C5—C4 | 99.6 (3) | C54—Fe2—C51—C50 | 62.8 (4) |
C6—Fe1—C5—C4 | 143.9 (3) | C55—Fe2—C51—C50 | 99.1 (3) |
C7—Fe1—C5—C4 | −177.9 (3) | C49—Fe2—C51—C50 | −37.1 (3) |
C9—Fe1—C5—C4 | 61.7 (4) | C48—Fe2—C51—C47 | 39.3 (2) |
C3—Fe1—C5—C4 | −36.4 (3) | C56—Fe2—C51—C47 | −97.9 (3) |
C2—Fe1—C5—C1 | 39.4 (2) | C52—Fe2—C51—C47 | −59.4 (4) |
C10—Fe1—C5—C1 | −140.9 (2) | C54—Fe2—C51—C47 | −177.1 (3) |
C6—Fe1—C5—C1 | −96.5 (3) | C55—Fe2—C51—C47 | −140.9 (3) |
C7—Fe1—C5—C1 | −58.4 (4) | C50—Fe2—C51—C47 | 120.1 (4) |
C9—Fe1—C5—C1 | −178.7 (3) | C49—Fe2—C51—C47 | 83.0 (3) |
C3—Fe1—C5—C1 | 83.1 (3) | C69—P4—C52—C53 | 117.0 (4) |
C4—Fe1—C5—C1 | 119.5 (4) | C75—P4—C52—C53 | 9.2 (4) |
C17—P1—C6—C10 | −11.9 (4) | Pd2—P4—C52—C53 | −106.8 (4) |
C11—P1—C6—C10 | −119.3 (4) | C69—P4—C52—C56 | −60.9 (4) |
Pd1—P1—C6—C10 | 103.3 (4) | C75—P4—C52—C56 | −168.7 (4) |
C17—P1—C6—C7 | 168.0 (4) | Pd2—P4—C52—C56 | 75.3 (4) |
C11—P1—C6—C7 | 60.6 (4) | C69—P4—C52—Fe2 | −150.8 (3) |
Pd1—P1—C6—C7 | −76.9 (4) | C75—P4—C52—Fe2 | 101.4 (3) |
C17—P1—C6—Fe1 | −100.9 (3) | Pd2—P4—C52—Fe2 | −14.6 (4) |
C11—P1—C6—Fe1 | 151.7 (3) | C47—Fe2—C52—C53 | 143.4 (3) |
Pd1—P1—C6—Fe1 | 14.2 (3) | C48—Fe2—C52—C53 | 99.4 (3) |
C1—Fe1—C6—C10 | −144.9 (3) | C56—Fe2—C52—C53 | −117.4 (4) |
C2—Fe1—C6—C10 | 177.6 (3) | C51—Fe2—C52—C53 | −179.3 (3) |
C5—Fe1—C6—C10 | −100.6 (3) | C54—Fe2—C52—C53 | −36.8 (3) |
C7—Fe1—C6—C10 | 117.0 (4) | C55—Fe2—C52—C53 | −80.3 (3) |
C8—Fe1—C6—C10 | 79.6 (3) | C49—Fe2—C52—C53 | 64.0 (4) |
C9—Fe1—C6—C10 | 36.8 (3) | C47—Fe2—C52—C56 | −99.2 (3) |
C4—Fe1—C6—C10 | −64.1 (4) | C48—Fe2—C52—C56 | −143.2 (3) |
C1—Fe1—C6—C7 | 98.1 (3) | C51—Fe2—C52—C56 | −61.9 (4) |
C2—Fe1—C6—C7 | 60.6 (4) | C53—Fe2—C52—C56 | 117.4 (4) |
C5—Fe1—C6—C7 | 142.5 (3) | C54—Fe2—C52—C56 | 80.6 (3) |
C10—Fe1—C6—C7 | −117.0 (4) | C55—Fe2—C52—C56 | 37.1 (3) |
C8—Fe1—C6—C7 | −37.4 (2) | C49—Fe2—C52—C56 | −178.6 (3) |
C9—Fe1—C6—C7 | −80.2 (3) | C47—Fe2—C52—P4 | 20.7 (3) |
C4—Fe1—C6—C7 | 178.9 (3) | C48—Fe2—C52—P4 | −23.3 (3) |
C1—Fe1—C6—P1 | −25.2 (3) | C56—Fe2—C52—P4 | 119.9 (4) |
C2—Fe1—C6—P1 | −62.7 (4) | C51—Fe2—C52—P4 | 58.0 (4) |
C5—Fe1—C6—P1 | 19.1 (3) | C53—Fe2—C52—P4 | −122.7 (4) |
C10—Fe1—C6—P1 | 119.7 (4) | C54—Fe2—C52—P4 | −159.5 (4) |
C7—Fe1—C6—P1 | −123.3 (4) | C55—Fe2—C52—P4 | 157.0 (4) |
C8—Fe1—C6—P1 | −160.7 (3) | C49—Fe2—C52—P4 | −58.7 (4) |
C9—Fe1—C6—P1 | 156.5 (4) | C56—C52—C53—C54 | −0.6 (5) |
C4—Fe1—C6—P1 | 55.6 (4) | P4—C52—C53—C54 | −178.8 (3) |
C10—C6—C7—C8 | −1.1 (5) | Fe2—C52—C53—C54 | 59.3 (3) |
P1—C6—C7—C8 | 178.9 (3) | C56—C52—C53—Fe2 | −59.9 (3) |
Fe1—C6—C7—C8 | 59.2 (3) | P4—C52—C53—Fe2 | 121.9 (4) |
C10—C6—C7—Fe1 | −60.3 (3) | C47—Fe2—C53—C54 | −177.3 (3) |
P1—C6—C7—Fe1 | 119.8 (4) | C48—Fe2—C53—C54 | 142.1 (3) |
C1—Fe1—C7—C8 | 142.5 (3) | C56—Fe2—C53—C54 | −81.2 (3) |
C2—Fe1—C7—C8 | 98.0 (3) | C52—Fe2—C53—C54 | −120.4 (4) |
C5—Fe1—C7—C8 | 179.3 (3) | C55—Fe2—C53—C54 | −37.7 (3) |
C10—Fe1—C7—C8 | −80.7 (3) | C50—Fe2—C53—C54 | 60.0 (4) |
C6—Fe1—C7—C8 | −119.7 (4) | C49—Fe2—C53—C54 | 98.0 (3) |
C9—Fe1—C7—C8 | −37.1 (3) | C47—Fe2—C53—C52 | −56.9 (4) |
C3—Fe1—C7—C8 | 61.5 (4) | C48—Fe2—C53—C52 | −97.4 (3) |
C1—Fe1—C7—C6 | −97.8 (3) | C56—Fe2—C53—C52 | 39.3 (2) |
C2—Fe1—C7—C6 | −142.3 (3) | C54—Fe2—C53—C52 | 120.4 (4) |
C5—Fe1—C7—C6 | −61.0 (4) | C55—Fe2—C53—C52 | 82.7 (3) |
C10—Fe1—C7—C6 | 39.0 (2) | C50—Fe2—C53—C52 | −179.5 (3) |
C8—Fe1—C7—C6 | 119.7 (4) | C49—Fe2—C53—C52 | −141.6 (3) |
C9—Fe1—C7—C6 | 82.6 (3) | C52—C53—C54—C55 | 1.0 (5) |
C3—Fe1—C7—C6 | −178.8 (3) | Fe2—C53—C54—C55 | 59.6 (3) |
C6—C7—C8—C9 | 1.2 (5) | C52—C53—C54—Fe2 | −58.6 (3) |
Fe1—C7—C8—C9 | 60.1 (3) | C48—Fe2—C54—C53 | −60.9 (4) |
C6—C7—C8—Fe1 | −58.9 (3) | C56—Fe2—C54—C53 | 82.1 (3) |
C1—Fe1—C8—C9 | −178.7 (3) | C52—Fe2—C54—C53 | 37.3 (3) |
C2—Fe1—C8—C9 | 142.4 (3) | C51—Fe2—C54—C53 | 177.1 (3) |
C10—Fe1—C8—C9 | −37.4 (3) | C55—Fe2—C54—C53 | 119.0 (4) |
C6—Fe1—C8—C9 | −81.5 (3) | C50—Fe2—C54—C53 | −144.1 (3) |
C7—Fe1—C8—C9 | −119.2 (4) | C49—Fe2—C54—C53 | −100.3 (3) |
C3—Fe1—C8—C9 | 98.8 (3) | C48—Fe2—C54—C55 | −179.8 (3) |
C4—Fe1—C8—C9 | 62.8 (4) | C56—Fe2—C54—C55 | −36.9 (3) |
C1—Fe1—C8—C7 | −59.5 (4) | C52—Fe2—C54—C55 | −81.7 (3) |
C2—Fe1—C8—C7 | −98.4 (3) | C51—Fe2—C54—C55 | 58.2 (4) |
C10—Fe1—C8—C7 | 81.9 (3) | C53—Fe2—C54—C55 | −119.0 (4) |
C6—Fe1—C8—C7 | 37.7 (3) | C50—Fe2—C54—C55 | 96.9 (3) |
C9—Fe1—C8—C7 | 119.2 (4) | C49—Fe2—C54—C55 | 140.7 (3) |
C3—Fe1—C8—C7 | −141.9 (3) | C53—C54—C55—C56 | −1.0 (5) |
C4—Fe1—C8—C7 | −177.9 (3) | Fe2—C54—C55—C56 | 58.2 (3) |
C7—C8—C9—C10 | −0.7 (5) | C53—C54—C55—Fe2 | −59.1 (3) |
Fe1—C8—C9—C10 | 58.7 (3) | C47—Fe2—C55—C56 | 55.6 (4) |
C7—C8—C9—Fe1 | −59.5 (3) | C52—Fe2—C55—C56 | −38.3 (3) |
C2—Fe1—C9—C8 | −59.1 (4) | C51—Fe2—C55—C56 | 95.6 (3) |
C5—Fe1—C9—C8 | −179.2 (3) | C53—Fe2—C55—C56 | −82.5 (3) |
C10—Fe1—C9—C8 | 119.7 (4) | C54—Fe2—C55—C56 | −120.2 (4) |
C6—Fe1—C9—C8 | 82.3 (3) | C50—Fe2—C55—C56 | 139.1 (3) |
C7—Fe1—C9—C8 | 37.9 (3) | C49—Fe2—C55—C56 | 176.3 (3) |
C3—Fe1—C9—C8 | −98.0 (3) | C47—Fe2—C55—C54 | 175.9 (3) |
C4—Fe1—C9—C8 | −140.9 (3) | C56—Fe2—C55—C54 | 120.2 (4) |
C2—Fe1—C9—C10 | −178.8 (3) | C52—Fe2—C55—C54 | 81.9 (3) |
C5—Fe1—C9—C10 | 61.1 (4) | C51—Fe2—C55—C54 | −144.2 (3) |
C6—Fe1—C9—C10 | −37.4 (3) | C53—Fe2—C55—C54 | 37.7 (3) |
C7—Fe1—C9—C10 | −81.7 (3) | C50—Fe2—C55—C54 | −100.7 (3) |
C8—Fe1—C9—C10 | −119.7 (4) | C49—Fe2—C55—C54 | −63.5 (4) |
C3—Fe1—C9—C10 | 142.3 (3) | C54—C55—C56—C52 | 0.6 (5) |
C4—Fe1—C9—C10 | 99.4 (3) | Fe2—C55—C56—C52 | 59.3 (3) |
C8—C9—C10—C6 | 0.0 (5) | C54—C55—C56—Fe2 | −58.6 (3) |
Fe1—C9—C10—C6 | 59.0 (3) | C53—C52—C56—C55 | 0.0 (5) |
C8—C9—C10—Fe1 | −59.0 (3) | P4—C52—C56—C55 | 178.2 (3) |
C7—C6—C10—C9 | 0.7 (5) | Fe2—C52—C56—C55 | −60.3 (3) |
P1—C6—C10—C9 | −179.4 (3) | C53—C52—C56—Fe2 | 60.3 (3) |
Fe1—C6—C10—C9 | −59.6 (3) | P4—C52—C56—Fe2 | −121.5 (3) |
C7—C6—C10—Fe1 | 60.3 (3) | C47—Fe2—C56—C55 | −144.8 (3) |
P1—C6—C10—Fe1 | −119.8 (3) | C48—Fe2—C56—C55 | 179.5 (3) |
C1—Fe1—C10—C9 | 177.0 (3) | C52—Fe2—C56—C55 | 119.3 (4) |
C5—Fe1—C10—C9 | −142.7 (3) | C51—Fe2—C56—C55 | −100.2 (3) |
C6—Fe1—C10—C9 | 120.3 (4) | C53—Fe2—C56—C55 | 80.7 (3) |
C7—Fe1—C10—C9 | 81.1 (3) | C54—Fe2—C56—C55 | 37.1 (3) |
C8—Fe1—C10—C9 | 37.0 (3) | C50—Fe2—C56—C55 | −64.1 (4) |
C3—Fe1—C10—C9 | −60.9 (4) | C47—Fe2—C56—C52 | 95.8 (3) |
C4—Fe1—C10—C9 | −98.7 (3) | C48—Fe2—C56—C52 | 60.1 (4) |
C1—Fe1—C10—C6 | 56.8 (4) | C51—Fe2—C56—C52 | 140.5 (3) |
C5—Fe1—C10—C6 | 97.0 (3) | C53—Fe2—C56—C52 | −38.7 (2) |
C7—Fe1—C10—C6 | −39.2 (2) | C54—Fe2—C56—C52 | −82.2 (3) |
C8—Fe1—C10—C6 | −83.3 (3) | C55—Fe2—C56—C52 | −119.3 (4) |
C9—Fe1—C10—C6 | −120.3 (4) | C50—Fe2—C56—C52 | 176.5 (3) |
C3—Fe1—C10—C6 | 178.8 (3) | C47—P3—C57—C58 | −129.6 (4) |
C4—Fe1—C10—C6 | 141.1 (3) | C63—P3—C57—C58 | 122.9 (4) |
C6—P1—C11—C12 | 14.4 (5) | Pd2—P3—C57—C58 | −2.5 (4) |
C17—P1—C11—C12 | −89.6 (5) | C47—P3—C57—C62 | 56.5 (4) |
Pd1—P1—C11—C12 | 150.6 (4) | C63—P3—C57—C62 | −51.0 (4) |
C6—P1—C11—C16 | −171.7 (4) | Pd2—P3—C57—C62 | −176.4 (3) |
C17—P1—C11—C16 | 84.3 (4) | C62—C57—C58—C59 | 0.3 (7) |
Pd1—P1—C11—C16 | −35.5 (5) | P3—C57—C58—C59 | −173.9 (4) |
C16—C11—C12—C13 | 0.5 (9) | C57—C58—C59—C60 | −1.5 (8) |
P1—C11—C12—C13 | 174.6 (5) | C58—C59—C60—C61 | 1.6 (8) |
C11—C12—C13—C14 | −0.8 (11) | C59—C60—C61—C62 | −0.4 (8) |
C12—C13—C14—C15 | 0.3 (11) | C60—C61—C62—C57 | −0.8 (8) |
C13—C14—C15—C16 | 0.3 (11) | C58—C57—C62—C61 | 0.9 (7) |
C12—C11—C16—C15 | 0.1 (8) | P3—C57—C62—C61 | 174.9 (4) |
P1—C11—C16—C15 | −174.1 (4) | C47—P3—C63—C68 | 30.2 (4) |
C14—C15—C16—C11 | −0.5 (10) | C57—P3—C63—C68 | 143.4 (3) |
C6—P1—C17—C22 | 92.9 (4) | Pd2—P3—C63—C68 | −96.3 (3) |
C11—P1—C17—C22 | −161.1 (4) | C47—P3—C63—C64 | −151.3 (3) |
Pd1—P1—C17—C22 | −31.6 (4) | C57—P3—C63—C64 | −38.1 (4) |
C6—P1—C17—C18 | −80.2 (4) | Pd2—P3—C63—C64 | 82.2 (3) |
C11—P1—C17—C18 | 25.9 (4) | C68—C63—C64—C65 | −1.0 (6) |
Pd1—P1—C17—C18 | 155.3 (3) | P3—C63—C64—C65 | −179.5 (3) |
C22—C17—C18—C19 | −0.6 (7) | C63—C64—C65—C66 | 0.0 (7) |
P1—C17—C18—C19 | 172.6 (4) | C64—C65—C66—C67 | 0.3 (8) |
C17—C18—C19—C20 | −0.9 (8) | C65—C66—C67—C68 | 0.4 (8) |
C18—C19—C20—C21 | 2.4 (9) | C66—C67—C68—C63 | −1.5 (7) |
C19—C20—C21—C22 | −2.4 (8) | C64—C63—C68—C67 | 1.7 (6) |
C18—C17—C22—C21 | 0.5 (7) | P3—C63—C68—C67 | −179.8 (3) |
P1—C17—C22—C21 | −172.9 (4) | C52—P4—C69—C74 | 144.0 (4) |
C20—C21—C22—C17 | 1.0 (8) | C75—P4—C69—C74 | −109.5 (4) |
C1—P2—C23—C24 | −53.7 (4) | Pd2—P4—C69—C74 | 7.0 (4) |
C29—P2—C23—C24 | 57.3 (4) | C52—P4—C69—C70 | −36.2 (4) |
Pd1—P2—C23—C24 | −178.7 (3) | C75—P4—C69—C70 | 70.3 (4) |
C1—P2—C23—C28 | 128.5 (3) | Pd2—P4—C69—C70 | −173.2 (3) |
C29—P2—C23—C28 | −120.5 (3) | C74—C69—C70—C71 | 3.9 (7) |
Pd1—P2—C23—C28 | 3.5 (4) | P4—C69—C70—C71 | −175.9 (4) |
C28—C23—C24—C25 | −3.5 (6) | C69—C70—C71—C72 | −3.2 (8) |
P2—C23—C24—C25 | 178.7 (3) | C70—C71—C72—C73 | 0.9 (8) |
C23—C24—C25—C26 | 3.2 (7) | C71—C72—C73—C74 | 0.6 (8) |
C24—C25—C26—C27 | −0.6 (7) | C70—C69—C74—C73 | −2.3 (7) |
C25—C26—C27—C28 | −1.4 (8) | P4—C69—C74—C73 | 177.5 (3) |
C26—C27—C28—C23 | 1.0 (7) | C72—C73—C74—C69 | 0.1 (7) |
C24—C23—C28—C27 | 1.4 (6) | C52—P4—C75—C80 | −86.4 (4) |
P2—C23—C28—C27 | 179.3 (3) | C69—P4—C75—C80 | 169.7 (3) |
C1—P2—C29—C34 | −11.9 (4) | Pd2—P4—C75—C80 | 42.0 (4) |
C23—P2—C29—C34 | −125.4 (4) | C52—P4—C75—C76 | 98.1 (4) |
Pd1—P2—C29—C34 | 112.7 (3) | C69—P4—C75—C76 | −5.8 (4) |
C1—P2—C29—C30 | 168.9 (3) | Pd2—P4—C75—C76 | −133.5 (4) |
C23—P2—C29—C30 | 55.4 (4) | C80—C75—C76—C77 | 0.2 (7) |
Pd1—P2—C29—C30 | −66.5 (4) | P4—C75—C76—C77 | 175.6 (4) |
C34—C29—C30—C31 | −0.6 (6) | C75—C76—C77—C78 | 0.3 (8) |
P2—C29—C30—C31 | 178.6 (3) | C76—C77—C78—C79 | −0.5 (8) |
C29—C30—C31—C32 | −0.3 (7) | C77—C78—C79—C80 | 0.1 (7) |
C30—C31—C32—C33 | 0.7 (8) | C76—C75—C80—C79 | −0.5 (7) |
C31—C32—C33—C34 | −0.1 (8) | P4—C75—C80—C79 | −176.3 (3) |
C32—C33—C34—C29 | −0.8 (8) | C78—C79—C80—C75 | 0.4 (7) |
C30—C29—C34—C33 | 1.2 (7) | Pd2—S3—C81—C86 | −56.0 (4) |
P2—C29—C34—C33 | −178.0 (4) | Pd2—S3—C81—C82 | 131.7 (3) |
Pd1—S1—C35—C36 | −151.4 (4) | C86—C81—C82—F11 | 179.9 (4) |
Pd1—S1—C35—C40 | 29.7 (4) | S3—C81—C82—F11 | −7.1 (6) |
C40—C35—C36—F1 | 179.9 (4) | C86—C81—C82—C83 | 1.6 (7) |
S1—C35—C36—F1 | 0.9 (7) | S3—C81—C82—C83 | 174.6 (4) |
C40—C35—C36—C37 | −1.4 (8) | F11—C82—C83—F12 | 1.0 (7) |
S1—C35—C36—C37 | 179.5 (4) | C81—C82—C83—F12 | 179.3 (4) |
F1—C36—C37—F2 | 0.3 (8) | F11—C82—C83—C84 | −178.4 (5) |
C35—C36—C37—F2 | −178.4 (5) | C81—C82—C83—C84 | −0.1 (8) |
F1—C36—C37—C38 | 177.5 (5) | F12—C83—C84—F13 | 0.4 (8) |
C35—C36—C37—C38 | −1.2 (10) | C82—C83—C84—F13 | 179.8 (4) |
F2—C37—C38—C39 | −179.9 (5) | F12—C83—C84—C85 | 179.8 (5) |
C36—C37—C38—C39 | 2.8 (10) | C82—C83—C84—C85 | −0.8 (8) |
F2—C37—C38—F3 | −2.2 (9) | C83—C84—C85—F14 | −179.5 (5) |
C36—C37—C38—F3 | −179.4 (5) | F13—C84—C85—F14 | −0.1 (8) |
C37—C38—C39—F4 | 178.1 (5) | C83—C84—C85—C86 | 0.0 (9) |
F3—C38—C39—F4 | 0.4 (8) | F13—C84—C85—C86 | 179.5 (4) |
C37—C38—C39—C40 | −1.8 (9) | F14—C85—C86—F15 | 1.8 (7) |
F3—C38—C39—C40 | −179.6 (4) | C84—C85—C86—F15 | −177.7 (5) |
C38—C39—C40—F5 | 179.0 (5) | F14—C85—C86—C81 | −178.8 (4) |
F4—C39—C40—F5 | −0.9 (7) | C84—C85—C86—C81 | 1.7 (8) |
C38—C39—C40—C35 | −1.0 (8) | C82—C81—C86—F15 | 177.0 (4) |
F4—C39—C40—C35 | 179.1 (4) | S3—C81—C86—F15 | 4.3 (6) |
C36—C35—C40—F5 | −177.5 (4) | C82—C81—C86—C85 | −2.4 (7) |
S1—C35—C40—F5 | 1.5 (7) | S3—C81—C86—C85 | −175.1 (4) |
C36—C35—C40—C39 | 2.5 (7) | Pd2—S4—C87—C88 | −41.4 (4) |
S1—C35—C40—C39 | −178.5 (4) | Pd2—S4—C87—C92 | 139.2 (3) |
Pd1—S2—C41—C46 | −122.7 (3) | C92—C87—C88—F16 | 178.5 (4) |
Pd1—S2—C41—C42 | 60.7 (4) | S4—C87—C88—F16 | −1.0 (7) |
C46—C41—C42—F6 | −179.2 (4) | C92—C87—C88—C89 | −2.9 (7) |
S2—C41—C42—F6 | −2.4 (6) | S4—C87—C88—C89 | 177.7 (4) |
C46—C41—C42—C43 | 3.3 (7) | F16—C88—C89—F17 | 0.6 (7) |
S2—C41—C42—C43 | −179.8 (4) | C87—C88—C89—F17 | −178.1 (4) |
F6—C42—C43—F7 | 1.0 (7) | F16—C88—C89—C90 | 179.9 (4) |
C41—C42—C43—F7 | 178.5 (4) | C87—C88—C89—C90 | 1.2 (8) |
F6—C42—C43—C44 | −179.6 (5) | F17—C89—C90—F18 | −0.8 (7) |
C41—C42—C43—C44 | −2.2 (8) | C88—C89—C90—F18 | 179.9 (4) |
F7—C43—C44—F8 | 0.5 (8) | F17—C89—C90—C91 | 180.0 (4) |
C42—C43—C44—F8 | −178.8 (4) | C88—C89—C90—C91 | 0.8 (8) |
F7—C43—C44—C45 | 179.7 (5) | F18—C90—C91—F19 | 2.7 (7) |
C42—C43—C44—C45 | 0.4 (8) | C89—C90—C91—F19 | −178.1 (4) |
F8—C44—C45—F9 | −0.4 (8) | F18—C90—C91—C92 | −179.9 (4) |
C43—C44—C45—F9 | −179.6 (5) | C89—C90—C91—C92 | −0.7 (8) |
F8—C44—C45—C46 | 179.3 (4) | F19—C91—C92—F20 | −1.0 (7) |
C43—C44—C45—C46 | 0.0 (8) | C90—C91—C92—F20 | −178.4 (4) |
F9—C45—C46—F10 | 1.2 (7) | F19—C91—C92—C87 | 176.2 (4) |
C44—C45—C46—F10 | −178.5 (5) | C90—C91—C92—C87 | −1.2 (8) |
F9—C45—C46—C41 | −179.0 (4) | C88—C87—C92—F20 | 180.0 (4) |
C44—C45—C46—C41 | 1.3 (8) | S4—C87—C92—F20 | −0.5 (6) |
C42—C41—C46—F10 | 177.0 (4) | C88—C87—C92—C91 | 2.9 (7) |
S2—C41—C46—F10 | 0.0 (6) | S4—C87—C92—C91 | −177.6 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
C22—H22···F6 | 0.93 | 2.44 | 3.306 (6) | 156 |
C28—H28···F5 | 0.93 | 2.80 | 3.487 (5) | 132 |
C59—H59···F1 | 0.93 | 2.76 | 3.681 (6) | 170 |
C73—H73···F2 | 0.93 | 2.43 | 3.272 (6) | 151 |
C74—H74···F16 | 0.93 | 2.70 | 3.629 (6) | 177 |
C27—H27···F5i | 0.93 | 2.48 | 3.253 (6) | 141 |
C62—H62···F19ii | 0.93 | 2.66 | 3.511 (6) | 153 |
C67—H67···F13ii | 0.93 | 2.75 | 3.335 (6) | 122 |
C19—H19···F3ii | 0.93 | 2.70 | 3.531 (7) | 149 |
C32—H32···F14iii | 0.93 | 2.70 | 3.562 (6) | 154 |
C50—H50···F8iv | 0.93 | 2.78 | 3.399 (6) | 125 |
C77—H77···F10v | 0.93 | 2.72 | 3.231 (5) | 116 |
C71—H71···F18v | 0.93 | 2.57 | 3.322 (6) | 138 |
Symmetry codes: (i) −x+1, −y, −z+1; (ii) x−1/2, −y+1/2, z−1/2; (iii) −x+3/2, y−1/2, −z+3/2; (iv) −x+1, −y+1, −z+1; (v) −x+3/2, y+1/2, −z+3/2. |
Experimental details
Crystal data | |
Chemical formula | [FePd(C6F5S)2(C17H14P)2] |
Mr | 1058.99 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 298 |
a, b, c (Å) | 19.7191 (12), 22.0781 (11), 19.7875 (13) |
β (°) | 106.665 (1) |
V (Å3) | 8252.9 (8) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 1.05 |
Crystal size (mm) | 0.36 × 0.20 × 0.14 |
Data collection | |
Diffractometer | Bruker SMART APEX AXS CCD area-detector |
Absorption correction | Integration (SHELXTL; Sheldrick, 2006) |
Tmin, Tmax | 0.761, 0.914 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 66003, 14535, 9020 |
Rint | 0.082 |
(sin θ/λ)max (Å−1) | 0.595 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.043, 0.064, 0.82 |
No. of reflections | 14535 |
No. of parameters | 1117 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.90, −0.77 |
Computer programs: SMART (Bruker, 1999), SMART, SAINT (Bruker, 2006), SHELXTL (Sheldrick, 2006), SHELXTL.
D—H···A | D—H | H···A | D···A | D—H···A |
C22—H22···F6 | 0.93 | 2.440 | 3.306 (6) | 156.0 |
C28—H28···F5 | 0.93 | 2.800 | 3.487 (5) | 132.0 |
C59—H59···F1 | 0.93 | 2.760 | 3.681 (6) | 170.0 |
C73—H73···F2 | 0.93 | 2.430 | 3.272 (6) | 151.0 |
C74—H74···F16 | 0.93 | 2.700 | 3.629 (6) | 177.0 |
C27—H27···F5i | 0.93 | 2.480 | 3.253 (6) | 141.1 |
C62—H62···F19ii | 0.93 | 2.660 | 3.511 (6) | 152.9 |
C67—H67···F13ii | 0.93 | 2.750 | 3.335 (6) | 122. |
C19—H19···F3ii | 0.93 | 2.700 | 3.531 (7) | 149.2 |
C32—H32···F14iii | 0.93 | 2.700 | 3.562 (6) | 154.2 |
C50—H50···F8iv | 0.93 | 2.780 | 3.399 (6) | 125.2 |
C77—H77···F10v | 0.93 | 2.720 | 3.231 (5) | 115.7 |
C71—H71···F18v | 0.93 | 2.570 | 3.322 (6) | 138.3 |
Symmetry codes: (i) −x+1, −y, −z+1; (ii) x−1/2, −y+1/2, z−1/2; (iii) −x+3/2, y−1/2, −z+3/2; (iv) −x+1, −y+1, −z+1; (v) −x+3/2, y+1/2, −z+3/2. |
H/F/centroid | centroid | distance | Symmetry-code |
H26 | C35-C40 | 3.206 | (i) |
H60 | C17-C22 | 3.425 | (ii) |
F11 | C87-C92 | 3.237 | |
F20 | C81-C86 | 3.295 | |
F10 | C35-C40 | 3.072 | |
F1 | C41-C46 | 3.691 | |
F19 | C63-C68 | 2.996 | (ii) |
C41-C46 | C81-C86 | 3.683 | (iii) |
(i) -x+1, -y, -z+1; (ii) x-1/2, -y+1/2', z-1/2; (iii) x+1/2, -y+1/2, z-1/2 |
The, 1,1'-bis(diphenylphosphino)ferrocene (dppf) has been employed profusely for the synthesis of complexes otherwise difficult or in some cases almost impossible to isolate with other diphosphines (e.g. dppe).(Bandoli & Dolmella, 2000)). In addition, platinum group metal complexes containing dppf and thiolate ligands on its structure are rare (Maisela et al., 2001; Crespo et al.,1999) due in part to the well known tendency of these complexes to polymerize (Dilworth & Hu, 1993) affording in most of the cases intractable solids. Thus, given our continuous interest in the synthesis of transition metal complexes bearing thiolates (Garcés-Rodríguez et al., 2007; Dilworth et al., 2002; Estudiante-Negrete et al., 2007; Cordero-Pensado et al., 2006) we would like to report the crystal structure of the palladium(II) complex [Pd(dppf)(SC6F5)2] (I) which represents a polymorph of a previously reported X-ray crystal structure determination for the same compound (Herrera-Alvarez, et al., 2004).
Two independent molecules of (I) were found in the asymmetric unit. Both showing geometrical and conformational differences (Fig. 1). The structures can be defined as slightly distorted square planar with r.m.s. deviations from the plane constituted by the atoms bonded directly to the Pd atoms of 0.187 (1) %A, for molecule 1 and of 0.138 (2)%A for molecule 2. The dihedral angles between the phenyl rings in molecule 1 are 50.45 (1)° and 81.7 (1)° while in molecule 2 the dihedral angles are 66.4 (1)° and 71.9 (1)°, these dihedral angles differing from those reported for the polymorph [77.4 (1)° and 66.2 (2)°] (Herrera-Alvarez, et al., 2004).
The fragments C6F5– are almost co-planar in both molecules and they are rotated by 64.2 (1)° and 74.3 (1)° in molecule 1 and 64.0 (1)° and 65.7 (1)° in molecule 2. The pentaflurophenylthiolate ligands in both molecules, are found in an anti conformation around the plane of the metal center. This conformation allow the C—F–π intermolecular interactions type offset π-stacked, the distances centroid-F being of 3.071 A° and 3.691 A° in molecule 1 and of 3.295 A° and 3.237 A° in molecule 2 (Table 1)(Janiak, 2000).
As a consequence of this conformation the molecules in the crystal are linked by weak C—H—F, C—F–F—C and C—H–π intramolecular and intermolecular interactions (Tables 1, 2.). Moreover, one benzenethiolate ring of molecule 1 is involved in face-to-face π–π stacking interactions with a crystallographically equivalent benzenethiolate ring of molecule 2 (Althoff et al., 2006, Thalladi et al., 1998). For this interactions, the centroid-to-centroid distances between the benzenethiolate rings are of 3.425 (2) A° (Janiak 2000). The anti conformation presented for compound (I), has been observed previously for the polymorph and the analogous Pt(II) derivative (Garcés-Rodríguez et al., 2007, Herrera-Alvarez, et al., 2004).