# Crystal structure of a dicationic Pd II dimer containing a 2-[(diisopropylphosphanyl)methyl]quinoline-8-thiolate pincer ligand

Arnaud Clerc, Nathalie Saffon-Merceron, Julien Monot, Blanca Martin Vaca, Didier Bourissou

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Arnaud Clerc, Nathalie Saffon-Merceron, Julien Monot, Blanca Martin Vaca, Didier Bourissou. Crystal structure of a dicationic Pd II dimer containing a 2-[(diisopropylphosphanyl)methyl]quinoline-8-thiolate pincer ligand. Acta crystallographica Section E: Crystallographic communications [2015-..], 2022, 78 (1), pp.18-22. 10.1107/s2056989021012561 . hal-04850996

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Acta Cryst.

E

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN 2056-9890

Received 16 November 2021

Accepted 25 November 2021

Edited by O. Blacque, University of Zürich,
Switzerland

**Keywords:** crystal structure; Pd¹¹ pincer complex; dimer; S-bridging coordination; quinoline.

CCDC reference: 2124311

**Supporting information:** this article has
supporting information at journals.iucr.org/e

# Crystal structure of a dicationic Pd¹¹ dimer containing a 2-[(diisopropylphosphanyl)methyl]-quinoline-8-thiolate pincer ligand

Arnaud Clerc,ª Nathalie Saffon-Merceron,ᵇ Julien Monot,ª Blanca Martin Vacaª and Didier Bourissouª*

A dicationic Pd¹¹ dimer, bis{2-[(diisopropylphosphanyl)methyl]quinoline-8-thiolato}palladium(II) bis(hexafluoridoantimonate) dichloromethane monosolute, [Pd₂(C₃₂H₄₂N₂P₂S₂)](SbF₆)₂·CH₂Cl₂, containing a 2-[(diisopropylphosphanyl)methyl]quinoline-8-thiolate pincer ligand, was isolated and its crystal structure determined. The title compound crystallizes in the orthorhombic space group *Pbca*. A dimeric structure is formed by bridging coordination of the S atoms. The geometry of the butterfly-shaped Pd₂S₂ core is bent, with a hinge angle of 108.0 (1)° and a short Pd···Pd distance of 2.8425 (7) Å. These values are the lowest measured compared to ten dicationic dimers with a Pd₂S₂ core featuring sulfur atoms embedded in a chelating ligand. One of the two hexafluoridoantimonate anions is disordered over two sets of positions with site-occupancy factors of 0.711 (5) and 0.289 (5). The crystal structure is stabilized by many C—H···F and C—H···π interactions, forming a supramolecular network.

## 1. Chemical context

The stereoelectronic properties of transition-metal complexes can be finely modulated thanks to the ligands introduced on the metal coordination sphere, and this plays a fundamental role in organometallic chemistry. Over the past two decades, impressive developments have been achieved with pincer complexes, which nicely illustrate how the properties and reactivity of a complex can be adjusted through ligand modifications (Morales-Morales, 2018). In pincer complexes, the central *M*—*X* bond is enforced by the coordination of two peripheral donor groups (*D*), and the chelating rigid nature of the monoanionic *DXD* pincer ligand bestows a unique balance between stability and reactivity. This has led to spectacular catalytic developments, including with pincer complexes based on Pd, a transition metal that occupies a central place in organometallic catalysis. As far as Pd is concerned, the main topology of the used monoanionic pincer ligands consists of an aryl central moiety featuring two coordinating side arms, as illustrated in Fig. 1 (model I). These complexes have been successfully applied to C—C or C—*X* bond-forming catalytic transformations. The impact of the side groups (coordinating atom and linker) on the catalytic performances has been explored (Selander *et al.*, 2011). We have developed new models of Pd pincer complexes varying the aromatic central ring, introducing indenyl and indolyl moieties (model II in Fig. 1). The nature of the central ring was found to significantly

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<footnote>ªLaboratoire Hétérochimie Fondamentale et Appliquée, LHFA UMR-CNRS 5069, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse Cedex 09, France, and ᵇUniversité de Toulouse III Paul Sabatier, Institut de Chimie de Toulouse, ICT, UAR 2599, 118, route de Narbonne, F-31062 Toulouse, France. *Correspondence e-mail: dbouriss@chimie.ups-tlse.fr</footnote>
<figure><img src="image_7.png" /><figcaption>**Figure 1**
Schematic representation of Pd pincer complexes I–III</figcaption></figure>

impact the catalytic activity of the Pd complexes in the allylation of amines (Lisena *et al.*, 2013).

Seeking to further modify the structure of the Pd pincer complexes so that the catalytic activity can be modulated, we now aim to incorporate an extended π-system as the central moiety (so that rigidity is increased). We have thus designed and prepared a pincer PNS Pd complex based on a 8-thiolate-quinoline featuring a methylenephosphine side arm (model III in Fig. 1). We report herein that when cationizing the corresponding chloro palladium pincer complex 1 with AgSbF₆, a dimeric dicationic species 2 crystallized with a tight S-bridging assembling of the two quinoline-based PNS Pd pincer fragments. The structural features are discussed. It is worth noting that we have previously reported S-bridged homo and hetero polymetallic species derived from Pd pincer complexes of type II (Nebra *et al.*, 2011, 2012).

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## 2. Structural commentary

X-ray diffraction of the yellow crystals obtained from 2(SbF₆)₂ revealed a dimeric structure, composed of two cationic PNSPd fragments, that crystallizes in the orthorhombic system and Pbca space group (Figs. 2 and 3; selected bond lengths and bond angles are given in Table 1). The dicationic nature of the structure is confirmed by the presence of two SbF₆⁻ units per dimer. The two PNSPd fragments are connected to each other by two bridging S atoms. The S donor atom of each PNSPd fragment completes the coordination sphere of the other, forming a Pd₂S₂ diamond core.

<table><caption>**Table 1**
Selected geometric parameters (Å, °).</caption><tr><td>Pd1–N1</td><td>2.027 (5)</td><td>Pd2–S1</td><td>2.3184 (16)</td></tr><tr><td>Pd1–P1</td><td>2.2455 (18)</td><td>Pd2–S2</td><td>2.3602 (17)</td></tr><tr><td>Pd1–S2</td><td>2.3149 (16)</td><td>P1–C1</td><td>1.825 (6)</td></tr><tr><td>Pd1–S1</td><td>2.3657 (17)</td><td>P2–C17</td><td>1.836 (6)</td></tr><tr><td>Pd1–Pd2</td><td>2.8425 (7)</td><td>S1–C4</td><td>1.784 (6)</td></tr><tr><td>Pd2–N2</td><td>2.027 (5)</td><td>S2–C25</td><td>1.774 (7)</td></tr><tr><td>Pd2–P2</td><td>2.2417 (18)</td><td></td><td></td></tr><tr><td>N1–Pd1–P1</td><td>83.86 (15)</td><td>N2–Pd2–P2</td><td>85.21 (15)</td></tr><tr><td>N1–Pd1–S2</td><td>168.93 (15)</td><td>N2–Pd2–S1</td><td>167.55 (15)</td></tr><tr><td>P1–Pd1–S2</td><td>106.75 (6)</td><td>P2–Pd2–S1</td><td>106.34 (6)</td></tr><tr><td>N1–Pd1–S1</td><td>86.49 (15)</td><td>N2–Pd2–S2</td><td>86.13 (15)</td></tr><tr><td>P1–Pd1–S1</td><td>169.03 (6)</td><td>P2–Pd2–S2</td><td>170.20 (6)</td></tr><tr><td>S2–Pd1–S1</td><td>82.64 (6)</td><td>S1–Pd2–S2</td><td>82.69 (6)</td></tr><tr><td>N1–Pd1–Pd2</td><td>117.54 (14)</td><td>N2–Pd2–Pd1</td><td>114.86 (14)</td></tr><tr><td>P1–Pd1–Pd2</td><td>129.40 (5)</td><td>P2–Pd2–Pd1</td><td>136.83 (5)</td></tr><tr><td>S2–Pd1–Pd2</td><td>53.28 (4)</td><td>S1–Pd2–Pd1</td><td>53.40 (4)</td></tr><tr><td>S1–Pd1–Pd2</td><td>51.89 (4)</td><td>S2–Pd2–Pd1</td><td>51.83 (4)</td></tr><tr><td>Pd2–S1–Pd1</td><td>74.71 (5)</td><td>Pd1–S2–Pd2</td><td>74.88 (5)</td></tr></table>

For each PNSPd fragment, besides the two bridging S atoms, the Pd atom is coordinated by one N atom and one P atom, completing a tetracoordinate sphere that deviates

<figure><img src="image_9.png" /><figcaption>**Figure 2**
The molecular structure of the title compound with the atom numbering. Displacement ellipsoids are drawn at the 50% probability level.</figcaption></figure>

<figure><img src="image_10.png" /><figcaption>**Figure 3**
Detail of the molecular structure of 2⁺, showing the main atom-numbering scheme and displacement ellipsoids at the 50% probability level. H atoms and $^i$Pr groups have been omitted for clarity.</figcaption></figure>
<figure><img src="image_11.png" /><figcaption>**Figure 4**
A partial packing diagram of 2(SBF₆)₂; H atoms, and solvent omitted for clarity.</figcaption></figure>

slightly from square-planar geometry (deviation estimated by the τ index, with values of 0.15 and 0.16 for Pd1 and Pd2, respectively) (Yang *et al.*, 2007). The Pd—N and the Pd—P bond lengths are almost identical for the two fragments [Pd1—N1 = 2.027 (5), Pd2—N2 = 2.027 (5) Å and Pd1—P1 = 2.2455 (18), Pd2—P2 = 2.2417 (18) Å], and the values are in the range of those observed for quinoline/phosphine chelate Pd complexes (Mori *et al.*, 2021; Scharf *et al.*, 2014 for example). The coordination environment around each Pd atom and the quinoline moiety is approximately planar [dihedral angles of 13.1 (1)° for Pd1 and 2.3 (1)° for Pd2, as estimated by the dihedral angle between the mean planes of the two fragments].

As for the Pd₂S₂ core, the two Pd—S bond lengths for each Pd atom are slightly different and, interestingly, the bonds between the Pd atoms and the bridging S atom of the other fragment are shorter [2.3149 (16) and 2.3184 (16) for Pd1—S2 and Pd2—S1, respectively] than the bonds between the Pd atoms and the chelating S atom of the pincer ligand [2.3657 (17) and 2.3602 (17) for Pd1—S1 and Pd2—S2, respectively]. This is most likely due to the rigidity of the 8-thio-quinoline moiety (the C3—C4—S1 and C26—C27—S2 angles deviate from 120° by less than 2°). The two S atoms are noticeably pyramidalized (ΣS = 287 and 290° for S1 and S2, respectively). The hinge angle of the core unit (involving the two [S,Pd,S] planes) has a value of 108.0 (1)°, which is in fact the lowest value reported for such kind of dicationic species with a Pd₂S₂ core (see the *Database survey* section). This results in a rather short Pd1—Pd2 distance of 2.8425 (7) Å, which is significantly shorter than the sum of van der Waals radii (4.10 Å; Batsanov *et al.*, 2001) and exceeds the sum of the covalent radii (2.78 Å; Cordero *et al.*, 2008) by only 2%.

### 3. Supramolecular features

The crystal packing of the title compound, illustrated in Fig. 4, involves weak intramolecular C—H···Cg contacts, and inter-molecular C—H···F contacts between the cations and anions, which link the components in a three-dimensional network (Table 2, Figs. 5 and 6). No classical hydrogen-bonding interactions were found.

Each dicationic unit is surrounded by eight SbF₆⁻ anions, engaged in weak C—H···F contacts with C···F distances in the range 3.128 (9)–3.172 (13) Å (associated with H···F distances in the range 2.27–2.54 Å) (Fig. 5). As for the SbF₆⁻ anions, two different situations can be observed. One of the anions (containing Sb1) displays weak C—H···F contacts with

<figure><img src="image_12.png" /><figcaption>**Figure 5**
C—H···F hydrogen bonds (blue dotted lines).</figcaption></figure>

<figure><img src="image_13.png" /><figcaption>**Figure 6**
C—H···Cg contact.</figcaption></figure>
<table><caption>**Table 2**
Hydrogen-bond geometry (Å, °).</caption><caption>Cg1 is the centroid of the C21–C26 ring.</caption><thead><tr><th>D–H···A</th><th>D–H</th><th>H···A</th><th>D···A</th><th>D–H···A</th></tr></thead><tbody><tr><td>C1–H1A···F3<sup>i</sup></td><td>0.99</td><td>2.34</td><td>3.305 (9)</td><td>166</td></tr><tr><td>C7–H7···F1<sup>ii</sup></td><td>0.95</td><td>2.37</td><td>3.229 (8)</td><td>151</td></tr><tr><td>C11–H11···F2<sup>iii</sup></td><td>1.00</td><td>2.27</td><td>3.128 (9)</td><td>143</td></tr><tr><td>C17–H17A···F11<sup>iv</sup></td><td>0.99</td><td>2.41</td><td>3.279 (10)</td><td>147</td></tr><tr><td>C22–H22···F8<sup>v</sup></td><td>0.95</td><td>2.33</td><td>3.190 (11)</td><td>150</td></tr><tr><td>C23–H23···F1<sup>iii</sup></td><td>0.95</td><td>2.53</td><td>3.396 (9)</td><td>152</td></tr><tr><td>C27–H27···F12<sup>vi</sup></td><td>1.00</td><td>2.43</td><td>3.322 (10)</td><td>148</td></tr><tr><td>C31–H31C···F3<sup>iv</sup></td><td>0.98</td><td>2.50</td><td>3.399 (9)</td><td>152</td></tr><tr><td>C33–H33A···F10</td><td>0.99</td><td>2.54</td><td>3.172 (13)</td><td>122</td></tr><tr><td>C16–H16A···Cg1</td><td>0.98</td><td>2.93</td><td>3.701 (8)</td><td>136</td></tr></tbody></table>

Symmetry codes: (i) $x + \frac{1}{2}, -y + \frac{3}{2}, -z + 1$; (ii) $-x + 1, -y + 2, -z + 1$; (iii) $-x + 1, -y + 1, -z + 1$; (iv) $x, -y + \frac{3}{2}, z + \frac{1}{2}$; (v) $-x + \frac{1}{2}, -y + 1, z + \frac{1}{2}$; (vi) $-x + \frac{1}{2}, -y + 2, z + \frac{1}{2}$.

C–H bonds from five different dicationic units, while the other one (containing Sb2), interacts weakly with C–H bonds from three dicationic units and from a CH₂Cl₂ solvent molecule. Finally, an intramolecular C–H···Cg short contact is observed between one of the CH₃ of the ¹Pr groups of one PNSPd pincer fragment (Pd2) and the benzo ring of the quinoline moiety of the other fragment [C16···Cg1 = 3.701 (8) Å, associated with a H16A···Cg1 distance of 2.93 Å] (Fig. 6). It should be noted that a significantly longer distance (H28B···Cg2 of 3.2 Å) is observed for the other part of the unit (CH₃ group of the Pd2 fragment with the benzo ring of the other), indicating a non-symmetrical organization of the dimer.

## 4. Database survey

To the best of our knowledge, structures of quinoline-based PNSPd dicationic dimers as described herein have not been reported previously. A structure survey was carried out in the Cambridge Structural Database (CSD version 5.42, update of November 2020; Groom et al., 2016). It revealed 28 hits for dicationic dimers with a Pd₂S₂ core, of which ten can be compared with the title compound as they feature the sulfur atoms embedded in a chelating ligand [refcodes CUYLIT (Kouno et al., 2015), NORGEG (Albinati et al., 1997), NOXVAZ (Chen et al. 2015), POTMUG (Kersting, 1998), QOCCUG (Su et al., 2000), SELGUL (Leung et al., 1998), TEGWUY (Cabeza et al., 2006), TIXLOE (Mane et al., 2019), XAHBUI (Nayan Sharma et al., 2015), XULYUZ (Azizpoor Fard et al., 2015)]. Hinge angles in the range 115.3–156.6° were measured for these compounds, all values higher than that measured for the title compound [108.0 (1)°].

## 5. Synthesis and crystallization

A solution of PNS-Pd-Cl 1 (Scharf et al., 2014) (1.0 equiv., 0.1 M) was added dropwise over 5 min to a suspension of AgSbF₆ (1.0 equiv.) in CH₂Cl₂ (0.1 M) at 195 K. After the addition, the reaction mixture was allowed to quickly warm up to room temperature and was stirred for 2 h. The reaction was then filtered via canula, and the solvent was removed in vacuo

<table><caption>**Table 3**
Experimental details.</caption><tbody><tr><td colspan="2">Crystal data</td></tr><tr><td>Chemical formula</td><td>[Pd<sub>2</sub>(C<sub>32</sub>H<sub>42</sub>N<sub>2</sub>P<sub>2</sub>S<sub>2</sub>)](SbF<sub>6</sub>)<sub>2</sub>·CH<sub>2</sub>Cl<sub>2</sub></td></tr><tr><td>M<sub>r</sub></td><td>1349.96</td></tr><tr><td>Crystal system, space group</td><td>Orthorhombic, Pbc<sub>ca</sub></td></tr><tr><td>Temperature (K)</td><td>193</td></tr><tr><td>a, b, c (Å)</td><td>23.5167 (19), 16.1492 (14), 24.0414 (18)</td></tr><tr><td>V (Å<sup>3</sup>)</td><td>9130.3 (13)</td></tr><tr><td>Z</td><td>8</td></tr><tr><td>Radiation type</td><td>Mo Kα</td></tr><tr><td>μ (mm<sup>-1</sup>)</td><td>2.30</td></tr><tr><td>Crystal size (mm)</td><td>0.10 × 0.08 × 0.04</td></tr><tr><td colspan="2">Data collection</td></tr><tr><td>Diffractometer</td><td>Bruker Kappa APEXII CCD Quazar</td></tr><tr><td>Absorption correction</td><td>Multi-scan (SADABS; Bruker, 2014)</td></tr><tr><td>T<sub>min</sub>, T<sub>max</sub></td><td>0.677, 0.728</td></tr><tr><td>No. of measured, independent and observed [I > 2σ(I)] reflections</td><td>152552, 9812, 6263</td></tr><tr><td>R<sub>int</sub></td><td>0.122</td></tr><tr><td>(sin θ/λ)<sub>max</sub> (Å<sup>-1</sup>)</td><td>0.637</td></tr><tr><td colspan="2">Refinement</td></tr><tr><td>R[F<sup>2</sup> > 2σ(F<sup>2</sup>)], wR(F<sup>2</sup>), S</td><td>0.046, 0.113, 1.01</td></tr><tr><td>No. of reflections</td><td>9812</td></tr><tr><td>No. of parameters</td><td>577</td></tr><tr><td>No. of restraints</td><td>213</td></tr><tr><td>H-atom treatment</td><td>H-atom parameters constrained</td></tr><tr><td>Δρ<sub>max</sub>, Δρ<sub>min</sub> (e Å<sup>-3</sup>)</td><td>1.50, -1.07</td></tr></tbody></table>

Computer programs: APEX2 (Bruker, 2014) and SHELXT (Sheldrick, 2015a), SHELXL2018/3 (Sheldrick, 2015b), SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al., 2020), PLATON (Spek, 2020) and publCIF (Westrip, 2010).

to yield the corresponding dicationic complex as a reddish powder (95%). X-ray quality crystals were grown by slow diffusion at 273 K of pentane into a concentrated solution of 2 in CH₂Cl₂. ¹H NMR (300 MHz, CD₂Cl₂): δ = 8.60 (d, J = 8.5 Hz, 2H), 8.23 (dd, J = 7.5, 1.2 Hz, 2H), 8.13 (dd, J = 8.5, 1.2 Hz, 2H), 7.87–7.75 (m, 4H), 4.16 (dd, J = 18.9, 9.7 Hz, 2H), 3.86 (dd, J = 18.9, 11.2 Hz, 2H), 2.47 (m, 2H), 1.79 (dd, J = 20.1, 7.1 Hz, 6H), 1.49 (dd, J = 17.4, 6.9 Hz, 6H), 1.28 (m, 2H), 0.82 (dd, J = 16.1, 6.9 Hz, 6H), 0.08 (dd, J = 19.7, 7.1 Hz, 6H).

## 6. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 3. One of the two hexafluoridoantimonate anions is disordered over two positions, for which occupancies were refined, converging to 0.711 (5) and 0.289 (5). SAME, DELU and SIMU restraints were applied (Sheldrick, 2015b). All H atoms were fixed geometrically and treated as riding with C–H = 0.95 Å (aromatic), 0.98 Å (CH₃), 0.99 Å (CH₂) or 1.0 Å (CH), with U<sub>iso</sub>(H) = 1.2U<sub>eq</sub>(CH, CH₂) or 1.5U<sub>eq</sub>(CH₃).

## Funding information

Funding for this research was provided by: ANR AAPG2020 CE07 MLC Photophos project.
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supporting information

*Acta Cryst.* (2022). **E78**, 18-22 [https://doi.org/10.1107/S2056989021012561]

# Crystal structure of a dicationic Pd¹¹¹ dimer containing a 2-[(diisopropyl-phosphanyl)methyl]quinoline-8-thiolate pincer ligand

Arnaud Clerc, Nathalie Saffon-Merceron, Julien Monot, Blanca Martin Vaca and Didier Bourissou

## Computing details

Data collection: *APEX2* (Bruker, 2014); cell refinement: *SAINT* (Bruker, 2014); data reduction: *SAINT* (Bruker, 2014); program(s) used to solve structure: *SHELXT* (Sheldrick, 2015a); program(s) used to refine structure: *SHELXL2018/3* (Sheldrick, 2015b); molecular graphics: *SHELXTL* (Sheldrick, 2008) and *Mercury* (Macrae *et al.*, 2020); software used to prepare material for publication: *PLATON* (Spek, 2020) and *publCIF* (Westrip, 2010).

Bis{2-[(diisopropylphosphanyl)methyl]quinoline-8-thiolato}palladium(II) bis(hexafluoridoantimonate) dichloromethane monosolvate)

## Crystal data

[Pd₂(C₃₂H₄₂N₂P₂S₂)](SbF₆)₂·CH₂Cl₂

$M_r = 1349.96$

Orthorhombic, *Pbca*

$a = 23.5167$ (19) Å

$b = 16.1492$ (14) Å

$c = 24.0414$ (18) Å

$V = 9130.3$ (13) Å³

$Z = 8$

$F(000) = 5232$

## Data collection

Bruker Kappa APEXII CCD Quazar
diffractometer

Radiation source: Incoatec microfocus sealed
tube

Phi and $\omega$ scans

Absorption correction: multi-scan
(SADABS; Bruker, 2014)

$T_{min} = 0.677, T_{max} = 0.728$

## Refinement

Refinement on $F^2$

Least-squares matrix: full

$R[F^2 > 2\sigma(F^2)] = 0.046$

$wR(F^2) = 0.113$

$S = 1.01$

9812 reflections

577 parameters

$D_x = 1.964 \text{ Mg m}^{-3}$

Mo Kα radiation, $\lambda = 0.71073$ Å

Cell parameters from 9991 reflections

$\theta = 3.0–22.0°$

$\mu = 2.30 \text{ mm}^{-1}$

$T = 193$ K

Plate, yellow

0.10 × 0.08 × 0.04 mm

152552 measured reflections

9812 independent reflections

6263 reflections with $I > 2\sigma(I)$

$R_{int} = 0.122$

$\theta_{max} = 26.9°, \theta_{min} = 1.9°$

$h = -29 \rightarrow 29$

$k = -20 \rightarrow 20$

$l = -30 \rightarrow 30$

213 restraints

Primary atom site location: dual

Secondary atom site location: difference Fourier
map

Hydrogen site location: inferred from
neighbouring sites

H-atom parameters constrained
$$ w = 1/[\sigma^2(F_o^2) + (0.0384P)^2 + 45.7164P] $$
where $P = (F_o^2 + 2F_c^2)/3$
($\Delta/\sigma_{max} = 0.002$)

$$ \Delta\rho_{max} = 1.50 \text{ e Å}^{-3} $$
$$ \Delta\rho_{min} = -1.07 \text{ e Å}^{-3} $$

Special details

**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.

<table><caption>Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²)</caption><thead><tr><th></th><th>x</th><th>y</th><th>z</th><th>U<sub>iso</sub>*/U<sub>eq</sub></th><th>Occ. (&lt;1)</th></tr></thead><tbody><tr><td>Pd1</td><td>0.57179 (2)</td><td>0.75620 (3)</td><td>0.64839 (2)</td><td>0.02433 (12)</td><td></td></tr><tr><td>Pd2</td><td>0.45502 (2)</td><td>0.74339 (3)</td><td>0.67769 (2)</td><td>0.02348 (12)</td><td></td></tr><tr><td>P1</td><td>0.61946 (7)</td><td>0.69467 (10)</td><td>0.57882 (7)</td><td>0.0291 (4)</td><td></td></tr><tr><td>P2</td><td>0.37442 (7)</td><td>0.81155 (10)</td><td>0.65817 (7)</td><td>0.0268 (4)</td><td></td></tr><tr><td>S1</td><td>0.51907 (7)</td><td>0.84184 (10)</td><td>0.70934 (6)</td><td>0.0284 (4)</td><td></td></tr><tr><td>S2</td><td>0.52977 (7)</td><td>0.65162 (10)</td><td>0.69984 (7)</td><td>0.0304 (4)</td><td></td></tr><tr><td>N1</td><td>0.5978 (2)</td><td>0.8622 (3)</td><td>0.6110 (2)</td><td>0.0248 (11)</td><td></td></tr><tr><td>N2</td><td>0.4144 (2)</td><td>0.6430 (3)</td><td>0.6462 (2)</td><td>0.0243 (11)</td><td></td></tr><tr><td>C1</td><td>0.6648 (3)</td><td>0.7812 (4)</td><td>0.5584 (3)</td><td>0.0311 (15)</td><td></td></tr><tr><td>H1A</td><td>0.701799</td><td>0.776732</td><td>0.577766</td><td>0.037*</td><td></td></tr><tr><td>H1B</td><td>0.671982</td><td>0.778550</td><td>0.517885</td><td>0.037*</td><td></td></tr><tr><td>C2</td><td>0.6380 (3)</td><td>0.8623 (4)</td><td>0.5723 (3)</td><td>0.0270 (14)</td><td></td></tr><tr><td>C3</td><td>0.5708 (3)</td><td>0.9343 (4)</td><td>0.6262 (3)</td><td>0.0285 (14)</td><td></td></tr><tr><td>C4</td><td>0.5282 (3)</td><td>0.9334 (4)</td><td>0.6688 (2)</td><td>0.0274 (14)</td><td></td></tr><tr><td>C5</td><td>0.5009 (3)</td><td>1.0053 (4)</td><td>0.6821 (3)</td><td>0.0355 (16)</td><td></td></tr><tr><td>H5</td><td>0.472562</td><td>1.005157</td><td>0.710333</td><td>0.043*</td><td></td></tr><tr><td>C6</td><td>0.5141 (3)</td><td>1.0796 (4)</td><td>0.6546 (3)</td><td>0.046 (2)</td><td></td></tr><tr><td>H6</td><td>0.493775</td><td>1.128646</td><td>0.663638</td><td>0.056*</td><td></td></tr><tr><td>C7</td><td>0.5560 (3)</td><td>1.0825 (4)</td><td>0.6149 (3)</td><td>0.0418 (18)</td><td></td></tr><tr><td>H7</td><td>0.565065</td><td>1.133373</td><td>0.597251</td><td>0.050*</td><td></td></tr><tr><td>C8</td><td>0.5854 (3)</td><td>1.0096 (4)</td><td>0.6005 (3)</td><td>0.0328 (16)</td><td></td></tr><tr><td>C9</td><td>0.6293 (3)</td><td>1.0089 (4)</td><td>0.5603 (3)</td><td>0.0352 (16)</td><td></td></tr><tr><td>H9</td><td>0.640761</td><td>1.058936</td><td>0.542901</td><td>0.042*</td><td></td></tr><tr><td>C10</td><td>0.6549 (3)</td><td>0.9363 (4)</td><td>0.5467 (3)</td><td>0.0360 (16)</td><td></td></tr><tr><td>H10</td><td>0.684390</td><td>0.935601</td><td>0.519667</td><td>0.043*</td><td></td></tr><tr><td>C11</td><td>0.6661 (3)</td><td>0.6081 (4)</td><td>0.5938 (3)</td><td>0.0432 (19)</td><td></td></tr><tr><td>H11</td><td>0.641178</td><td>0.558737</td><td>0.599777</td><td>0.052*</td><td></td></tr><tr><td>C12</td><td>0.6989 (4)</td><td>0.6226 (5)</td><td>0.6488 (3)</td><td>0.059 (2)</td><td></td></tr><tr><td>H12A</td><td>0.722728</td><td>0.574233</td><td>0.656806</td><td>0.089*</td><td></td></tr><tr><td>H12B</td><td>0.671824</td><td>0.630923</td><td>0.679202</td><td>0.089*</td><td></td></tr><tr><td>H12C</td><td>0.723057</td><td>0.671770</td><td>0.645046</td><td>0.089*</td><td></td></tr><tr><td>C13</td><td>0.7053 (4)</td><td>0.5874 (5)</td><td>0.5455 (4)</td><td>0.067 (3)</td><td></td></tr><tr><td>H13A</td><td>0.731357</td><td>0.633794</td><td>0.538993</td><td>0.101*</td><td></td></tr><tr><td>H13B</td><td>0.682578</td><td>0.577628</td><td>0.511957</td><td>0.101*</td><td></td></tr><tr><td>H13C</td><td>0.727221</td><td>0.537571</td><td>0.554384</td><td>0.101*</td><td></td></tr><tr><td>C14</td><td>0.5769 (3)</td><td>0.6701 (4)</td><td>0.5169 (3)</td><td>0.0381 (17)</td><td></td></tr></tbody></table>
<table>
  <tr>
    <td>H14</td>
    <td>0.603766</td>
    <td>0.662319</td>
    <td>0.485083</td>
    <td>0.046*</td>
  </tr>
  <tr>
    <td>C15</td>
    <td>0.5379 (3)</td>
    <td>0.7421 (5)</td>
    <td>0.5027 (3)</td>
    <td>0.055 (2)</td>
  </tr>
  <tr>
    <td>H15A</td>
    <td>0.515430</td>
    <td>0.728286</td>
    <td>0.469620</td>
    <td>0.082*</td>
  </tr>
  <tr>
    <td>H15B</td>
    <td>0.560770</td>
    <td>0.791607</td>
    <td>0.495211</td>
    <td>0.082*</td>
  </tr>
  <tr>
    <td>H15C</td>
    <td>0.512291</td>
    <td>0.752911</td>
    <td>0.534025</td>
    <td>0.082*</td>
  </tr>
  <tr>
    <td>C16</td>
    <td>0.5430 (4)</td>
    <td>0.5895 (5)</td>
    <td>0.5238 (3)</td>
    <td>0.055 (2)</td>
  </tr>
  <tr>
    <td>H16A</td>
    <td>0.515351</td>
    <td>0.596008</td>
    <td>0.553935</td>
    <td>0.083*</td>
  </tr>
  <tr>
    <td>H16B</td>
    <td>0.569058</td>
    <td>0.544039</td>
    <td>0.532664</td>
    <td>0.083*</td>
  </tr>
  <tr>
    <td>H16C</td>
    <td>0.522942</td>
    <td>0.577044</td>
    <td>0.489023</td>
    <td>0.083*</td>
  </tr>
  <tr>
    <td>C17</td>
    <td>0.3362 (3)</td>
    <td>0.7327 (4)</td>
    <td>0.6178 (3)</td>
    <td>0.0331 (16)</td>
  </tr>
  <tr>
    <td>H17A</td>
    <td>0.295987</td>
    <td>0.731432</td>
    <td>0.629853</td>
    <td>0.040*</td>
  </tr>
  <tr>
    <td>H17B</td>
    <td>0.336994</td>
    <td>0.748252</td>
    <td>0.577947</td>
    <td>0.040*</td>
  </tr>
  <tr>
    <td>C18</td>
    <td>0.3612 (3)</td>
    <td>0.6488 (4)</td>
    <td>0.6244 (3)</td>
    <td>0.0311 (15)</td>
  </tr>
  <tr>
    <td>C19</td>
    <td>0.3333 (3)</td>
    <td>0.5775 (4)</td>
    <td>0.6056 (3)</td>
    <td>0.0341 (16)</td>
  </tr>
  <tr>
    <td>H19</td>
    <td>0.295630</td>
    <td>0.581288</td>
    <td>0.591709</td>
    <td>0.041*</td>
  </tr>
  <tr>
    <td>C20</td>
    <td>0.3598 (3)</td>
    <td>0.5032 (4)</td>
    <td>0.6072 (3)</td>
    <td>0.0351 (17)</td>
  </tr>
  <tr>
    <td>H20</td>
    <td>0.340085</td>
    <td>0.455065</td>
    <td>0.595184</td>
    <td>0.042*</td>
  </tr>
  <tr>
    <td>C21</td>
    <td>0.4163 (3)</td>
    <td>0.4960 (4)</td>
    <td>0.6265 (3)</td>
    <td>0.0308 (15)</td>
  </tr>
  <tr>
    <td>C22</td>
    <td>0.4467 (3)</td>
    <td>0.4207 (4)</td>
    <td>0.6265 (3)</td>
    <td>0.0385 (18)</td>
  </tr>
  <tr>
    <td>H22</td>
    <td>0.428883</td>
    <td>0.371171</td>
    <td>0.614199</td>
    <td>0.046*</td>
  </tr>
  <tr>
    <td>C23</td>
    <td>0.5014 (4)</td>
    <td>0.4194 (4)</td>
    <td>0.6440 (3)</td>
    <td>0.0446 (19)</td>
  </tr>
  <tr>
    <td>H23</td>
    <td>0.522041</td>
    <td>0.368879</td>
    <td>0.643264</td>
    <td>0.053*</td>
  </tr>
  <tr>
    <td>C24</td>
    <td>0.5279 (3)</td>
    <td>0.4912 (4)</td>
    <td>0.6632 (3)</td>
    <td>0.0383 (17)</td>
  </tr>
  <tr>
    <td>H24</td>
    <td>0.566472</td>
    <td>0.488814</td>
    <td>0.675010</td>
    <td>0.046*</td>
  </tr>
  <tr>
    <td>C25</td>
    <td>0.4995 (3)</td>
    <td>0.5650 (4)</td>
    <td>0.6654 (2)</td>
    <td>0.0283 (15)</td>
  </tr>
  <tr>
    <td>C26</td>
    <td>0.4427 (3)</td>
    <td>0.5686 (4)</td>
    <td>0.6464 (2)</td>
    <td>0.0257 (14)</td>
  </tr>
  <tr>
    <td>C27</td>
    <td>0.3749 (3)</td>
    <td>0.9063 (4)</td>
    <td>0.6176 (3)</td>
    <td>0.0360 (16)</td>
  </tr>
  <tr>
    <td>H27</td>
    <td>0.388653</td>
    <td>0.951774</td>
    <td>0.642469</td>
    <td>0.043*</td>
  </tr>
  <tr>
    <td>C28</td>
    <td>0.4167 (3)</td>
    <td>0.8992 (5)</td>
    <td>0.5693 (3)</td>
    <td>0.0457 (19)</td>
  </tr>
  <tr>
    <td>H28A</td>
    <td>0.402839</td>
    <td>0.857879</td>
    <td>0.542684</td>
    <td>0.069*</td>
  </tr>
  <tr>
    <td>H28B</td>
    <td>0.454011</td>
    <td>0.882220</td>
    <td>0.583404</td>
    <td>0.069*</td>
  </tr>
  <tr>
    <td>H28C</td>
    <td>0.420108</td>
    <td>0.952991</td>
    <td>0.550674</td>
    <td>0.069*</td>
  </tr>
  <tr>
    <td>C29</td>
    <td>0.3144 (3)</td>
    <td>0.9306 (5)</td>
    <td>0.5971 (4)</td>
    <td>0.058 (2)</td>
  </tr>
  <tr>
    <td>H29A</td>
    <td>0.315917</td>
    <td>0.984838</td>
    <td>0.578951</td>
    <td>0.086*</td>
  </tr>
  <tr>
    <td>H29B</td>
    <td>0.288394</td>
    <td>0.933056</td>
    <td>0.628914</td>
    <td>0.086*</td>
  </tr>
  <tr>
    <td>H29C</td>
    <td>0.300799</td>
    <td>0.889035</td>
    <td>0.570524</td>
    <td>0.086*</td>
  </tr>
  <tr>
    <td>C30</td>
    <td>0.3325 (3)</td>
    <td>0.8286 (4)</td>
    <td>0.7209 (3)</td>
    <td>0.0330 (16)</td>
  </tr>
  <tr>
    <td>H30</td>
    <td>0.293211</td>
    <td>0.845049</td>
    <td>0.709329</td>
    <td>0.040*</td>
  </tr>
  <tr>
    <td>C31</td>
    <td>0.3281 (3)</td>
    <td>0.7487 (5)</td>
    <td>0.7547 (3)</td>
    <td>0.0458 (19)</td>
  </tr>
  <tr>
    <td>H31A</td>
    <td>0.366266</td>
    <td>0.730653</td>
    <td>0.765698</td>
    <td>0.069*</td>
  </tr>
  <tr>
    <td>H31B</td>
    <td>0.310159</td>
    <td>0.705558</td>
    <td>0.732012</td>
    <td>0.069*</td>
  </tr>
  <tr>
    <td>H31C</td>
    <td>0.305098</td>
    <td>0.758646</td>
    <td>0.788001</td>
    <td>0.069*</td>
  </tr>
  <tr>
    <td>C32</td>
    <td>0.3579 (3)</td>
    <td>0.8998 (5)</td>
    <td>0.7557 (3)</td>
    <td>0.051 (2)</td>
  </tr>
  <tr>
    <td>H32A</td>
    <td>0.337543</td>
    <td>0.903830</td>
    <td>0.791199</td>
    <td>0.077*</td>
  </tr>
  <tr>
    <td>H32B</td>
    <td>0.354032</td>
    <td>0.951989</td>
    <td>0.735303</td>
    <td>0.077*</td>
  </tr>
  <tr>
    <td>H32C</td>
    <td>0.398210</td>
    <td>0.888704</td>
    <td>0.762806</td>
    <td>0.077*</td>
  </tr>
  <tr>
    <td>Sb1</td>
    <td>0.34706 (2)</td>
    <td>0.68208 (3)</td>
    <td>0.44208 (2)</td>
    <td>0.03304 (12)</td>
  </tr>
  <tr>
    <td>F1</td>
    <td>0.4044 (2)</td>
    <td>0.7271 (3)</td>
    <td>0.3981 (2)</td>
    <td>0.0681 (14)</td>
  </tr>
</table>
<table><tr><td>F2</td><td>0.3620 (3)</td><td>0.5810 (3)</td><td>0.4107 (3)</td><td>0.119 (3)</td><td></td></tr><tr><td>F3</td><td>0.2940 (2)</td><td>0.7045 (5)</td><td>0.38843 (19)</td><td>0.099 (2)</td><td></td></tr><tr><td>F4</td><td>0.28965 (19)</td><td>0.6387 (3)</td><td>0.48634 (19)</td><td>0.0688 (14)</td><td></td></tr><tr><td>F5</td><td>0.3330 (3)</td><td>0.7845 (3)</td><td>0.4738 (3)</td><td>0.095 (2)</td><td></td></tr><tr><td>F6</td><td>0.3986 (2)</td><td>0.6626 (5)</td><td>0.4985 (2)</td><td>0.115 (3)</td><td></td></tr><tr><td>Sb2</td><td>0.15370 (2)</td><td>0.80751 (3)</td><td>0.14915 (2)</td><td>0.04860 (16)</td><td></td></tr><tr><td>F7</td><td>0.1744 (6)</td><td>0.8508 (6)</td><td>0.0840 (4)</td><td>0.116 (3)</td><td>0.711 (5)</td></tr><tr><td>F8</td><td>0.0865 (4)</td><td>0.7708 (5)</td><td>0.1235 (5)</td><td>0.113 (3)</td><td>0.711 (5)</td></tr><tr><td>F9</td><td>0.1845 (4)</td><td>0.7047 (4)</td><td>0.1293 (4)</td><td>0.089 (3)</td><td>0.711 (5)</td></tr><tr><td>F10</td><td>0.1376 (5)</td><td>0.7592 (5)</td><td>0.2189 (4)</td><td>0.115 (3)</td><td>0.711 (5)</td></tr><tr><td>F11</td><td>0.2224 (3)</td><td>0.8451 (5)</td><td>0.1768 (4)</td><td>0.099 (3)</td><td>0.711 (5)</td></tr><tr><td>F12</td><td>0.1235 (3)</td><td>0.9068 (4)</td><td>0.1753 (3)</td><td>0.0580 (19)</td><td>0.711 (5)</td></tr><tr><td>F7'</td><td>0.0894 (7)</td><td>0.7609 (10)</td><td>0.1732 (9)</td><td>0.082 (4)</td><td>0.289 (5)</td></tr><tr><td>F8'</td><td>0.1563 (10)</td><td>0.7305 (11)</td><td>0.0906 (8)</td><td>0.095 (4)</td><td>0.289 (5)</td></tr><tr><td>F9'</td><td>0.1123 (9)</td><td>0.8545 (12)</td><td>0.0867 (7)</td><td>0.098 (4)</td><td>0.289 (5)</td></tr><tr><td>F10'</td><td>0.2132 (8)</td><td>0.8578 (12)</td><td>0.1071 (10)</td><td>0.094 (4)</td><td>0.289 (5)</td></tr><tr><td>F11'</td><td>0.1990 (9)</td><td>0.7690 (13)</td><td>0.1991 (8)</td><td>0.114 (5)</td><td>0.289 (5)</td></tr><tr><td>F12'</td><td>0.1486 (10)</td><td>0.8969 (11)</td><td>0.1936 (9)</td><td>0.091 (4)</td><td>0.289 (5)</td></tr><tr><td>C33</td><td>0.1687 (4)</td><td>0.5737 (6)</td><td>0.2499 (4)</td><td>0.072 (3)</td><td></td></tr><tr><td>H33A</td><td>0.133730</td><td>0.607493</td><td>0.246158</td><td>0.087*</td><td></td></tr><tr><td>H33B</td><td>0.190008</td><td>0.577838</td><td>0.214525</td><td>0.087*</td><td></td></tr><tr><td>Cl1</td><td>0.21006 (11)</td><td>0.61408 (19)</td><td>0.30332 (10)</td><td>0.0835 (9)</td><td></td></tr><tr><td>Cl2</td><td>0.14970 (13)</td><td>0.47124 (16)</td><td>0.26099 (10)</td><td>0.0816 (8)</td><td></td></tr></table>

Atomic displacement parameters (Å²)

<table><thead><tr><th></th><th>U<sup>11</sup></th><th>U<sup>22</sup></th><th>U<sup>33</sup></th><th>U<sup>12</sup></th><th>U<sup>13</sup></th><th>U<sup>23</sup></th></tr></thead><tbody><tr><td>Pd1</td><td>0.0225 (2)</td><td>0.0220 (2)</td><td>0.0285 (2)</td><td>-0.0019 (2)</td><td>-0.0001 (2)</td><td>0.0012 (2)</td></tr><tr><td>Pd2</td><td>0.0227 (2)</td><td>0.0216 (2)</td><td>0.0262 (2)</td><td>-0.0024 (2)</td><td>0.0003 (2)</td><td>-0.0004 (2)</td></tr><tr><td>P1</td><td>0.0255 (9)</td><td>0.0231 (9)</td><td>0.0385 (9)</td><td>-0.0015 (7)</td><td>0.0033 (8)</td><td>-0.0045 (7)</td></tr><tr><td>P2</td><td>0.0244 (9)</td><td>0.0243 (8)</td><td>0.0318 (9)</td><td>-0.0001 (7)</td><td>0.0001 (7)</td><td>-0.0035 (7)</td></tr><tr><td>S1</td><td>0.0293 (9)</td><td>0.0279 (9)</td><td>0.0279 (8)</td><td>-0.0046 (7)</td><td>0.0004 (7)</td><td>-0.0035 (7)</td></tr><tr><td>S2</td><td>0.0302 (9)</td><td>0.0280 (9)</td><td>0.0329 (8)</td><td>-0.0021 (7)</td><td>-0.0019 (7)</td><td>0.0081 (7)</td></tr><tr><td>N1</td><td>0.024 (3)</td><td>0.021 (3)</td><td>0.029 (3)</td><td>0.000 (2)</td><td>-0.001 (2)</td><td>0.000 (2)</td></tr><tr><td>N2</td><td>0.021 (3)</td><td>0.024 (3)</td><td>0.028 (3)</td><td>-0.001 (2)</td><td>0.001 (2)</td><td>-0.001 (2)</td></tr><tr><td>C1</td><td>0.027 (4)</td><td>0.029 (3)</td><td>0.038 (4)</td><td>0.000 (3)</td><td>0.006 (3)</td><td>0.000 (3)</td></tr><tr><td>C2</td><td>0.019 (3)</td><td>0.028 (3)</td><td>0.034 (3)</td><td>-0.005 (3)</td><td>0.002 (3)</td><td>0.000 (3)</td></tr><tr><td>C3</td><td>0.023 (3)</td><td>0.029 (4)</td><td>0.034 (3)</td><td>-0.007 (3)</td><td>-0.007 (3)</td><td>0.001 (3)</td></tr><tr><td>C4</td><td>0.025 (4)</td><td>0.026 (3)</td><td>0.031 (3)</td><td>-0.002 (3)</td><td>-0.003 (3)</td><td>-0.005 (3)</td></tr><tr><td>C5</td><td>0.032 (4)</td><td>0.028 (4)</td><td>0.047 (4)</td><td>-0.005 (3)</td><td>0.002 (3)</td><td>-0.010 (3)</td></tr><tr><td>C6</td><td>0.047 (5)</td><td>0.022 (4)</td><td>0.070 (5)</td><td>0.007 (3)</td><td>-0.005 (4)</td><td>-0.010 (4)</td></tr><tr><td>C7</td><td>0.041 (5)</td><td>0.022 (4)</td><td>0.062 (5)</td><td>0.002 (3)</td><td>0.000 (4)</td><td>0.009 (3)</td></tr><tr><td>C8</td><td>0.031 (4)</td><td>0.027 (4)</td><td>0.041 (4)</td><td>-0.002 (3)</td><td>-0.005 (3)</td><td>-0.004 (3)</td></tr><tr><td>C9</td><td>0.036 (4)</td><td>0.030 (4)</td><td>0.039 (4)</td><td>-0.012 (3)</td><td>-0.004 (3)</td><td>0.011 (3)</td></tr><tr><td>C10</td><td>0.037 (4)</td><td>0.034 (4)</td><td>0.037 (4)</td><td>-0.010 (3)</td><td>0.007 (3)</td><td>0.005 (3)</td></tr><tr><td>C11</td><td>0.035 (4)</td><td>0.024 (4)</td><td>0.071 (5)</td><td>0.007 (3)</td><td>0.012 (4)</td><td>0.001 (3)</td></tr><tr><td>C12</td><td>0.047 (5)</td><td>0.054 (5)</td><td>0.077 (6)</td><td>0.018 (4)</td><td>-0.015 (5)</td><td>0.015 (5)</td></tr><tr><td>C13</td><td>0.045 (5)</td><td>0.054 (5)</td><td>0.103 (7)</td><td>0.015 (4)</td><td>0.021 (5)</td><td>-0.009 (5)</td></tr></tbody></table>
<table><tr><td>C14</td><td>0.036 (4)</td><td>0.043 (4)</td><td>0.036 (4)</td><td>-0.005 (4)</td><td>0.003 (3)</td><td>-0.011 (3)</td></tr><tr><td>C15</td><td>0.048 (5)</td><td>0.070 (6)</td><td>0.045 (4)</td><td>-0.001 (5)</td><td>-0.013 (4)</td><td>-0.009 (4)</td></tr><tr><td>C16</td><td>0.056 (5)</td><td>0.065 (6)</td><td>0.044 (4)</td><td>-0.026 (5)</td><td>-0.001 (4)</td><td>-0.013 (4)</td></tr><tr><td>C17</td><td>0.028 (4)</td><td>0.034 (4)</td><td>0.038 (4)</td><td>-0.002 (3)</td><td>-0.005 (3)</td><td>-0.003 (3)</td></tr><tr><td>C18</td><td>0.036 (4)</td><td>0.031 (4)</td><td>0.027 (3)</td><td>-0.004 (3)</td><td>-0.001 (3)</td><td>0.000 (3)</td></tr><tr><td>C19</td><td>0.035 (4)</td><td>0.030 (4)</td><td>0.037 (4)</td><td>-0.007 (3)</td><td>-0.006 (3)</td><td>-0.005 (3)</td></tr><tr><td>C20</td><td>0.043 (4)</td><td>0.026 (4)</td><td>0.037 (4)</td><td>-0.014 (3)</td><td>0.000 (3)</td><td>-0.004 (3)</td></tr><tr><td>C21</td><td>0.034 (4)</td><td>0.023 (3)</td><td>0.035 (4)</td><td>-0.004 (3)</td><td>0.009 (3)</td><td>0.005 (3)</td></tr><tr><td>C22</td><td>0.055 (5)</td><td>0.020 (4)</td><td>0.041 (4)</td><td>0.000 (3)</td><td>0.006 (4)</td><td>0.003 (3)</td></tr><tr><td>C23</td><td>0.063 (6)</td><td>0.024 (4)</td><td>0.047 (4)</td><td>0.011 (4)</td><td>0.009 (4)</td><td>0.008 (3)</td></tr><tr><td>C24</td><td>0.039 (4)</td><td>0.035 (4)</td><td>0.040 (4)</td><td>0.012 (3)</td><td>0.007 (3)</td><td>0.014 (3)</td></tr><tr><td>C25</td><td>0.030 (4)</td><td>0.027 (3)</td><td>0.028 (3)</td><td>0.000 (3)</td><td>0.001 (3)</td><td>0.006 (3)</td></tr><tr><td>C26</td><td>0.031 (4)</td><td>0.020 (3)</td><td>0.026 (3)</td><td>0.001 (3)</td><td>0.007 (3)</td><td>0.003 (3)</td></tr><tr><td>C27</td><td>0.040 (4)</td><td>0.029 (4)</td><td>0.038 (4)</td><td>0.000 (3)</td><td>-0.003 (3)</td><td>0.001 (3)</td></tr><tr><td>C28</td><td>0.056 (5)</td><td>0.043 (4)</td><td>0.038 (4)</td><td>-0.010 (4)</td><td>-0.008 (4)</td><td>0.011 (3)</td></tr><tr><td>C29</td><td>0.055 (5)</td><td>0.045 (5)</td><td>0.073 (6)</td><td>0.010 (4)</td><td>-0.014 (5)</td><td>0.016 (4)</td></tr><tr><td>C30</td><td>0.022 (3)</td><td>0.039 (4)</td><td>0.038 (4)</td><td>0.001 (3)</td><td>0.002 (3)</td><td>-0.006 (3)</td></tr><tr><td>C31</td><td>0.049 (5)</td><td>0.047 (4)</td><td>0.042 (4)</td><td>-0.009 (4)</td><td>0.015 (4)</td><td>0.000 (4)</td></tr><tr><td>C32</td><td>0.049 (5)</td><td>0.056 (5)</td><td>0.049 (5)</td><td>-0.009 (4)</td><td>0.010 (4)</td><td>-0.023 (4)</td></tr><tr><td>Sb1</td><td>0.0302 (2)</td><td>0.0269 (2)</td><td>0.0420 (3)</td><td>0.0011 (2)</td><td>0.0001 (2)</td><td>-0.0041 (2)</td></tr><tr><td>F1</td><td>0.057 (3)</td><td>0.047 (3)</td><td>0.100 (4)</td><td>-0.007 (2)</td><td>0.027 (3)</td><td>0.015 (3)</td></tr><tr><td>F2</td><td>0.129 (6)</td><td>0.031 (3)</td><td>0.196 (7)</td><td>-0.014 (3)</td><td>0.092 (5)</td><td>-0.030 (4)</td></tr><tr><td>F3</td><td>0.061 (3)</td><td>0.196 (7)</td><td>0.040 (3)</td><td>0.004 (4)</td><td>-0.009 (3)</td><td>0.014 (3)</td></tr><tr><td>F4</td><td>0.046 (3)</td><td>0.097 (4)</td><td>0.063 (3)</td><td>0.002 (3)</td><td>0.011 (2)</td><td>0.018 (3)</td></tr><tr><td>F5</td><td>0.121 (5)</td><td>0.051 (3)</td><td>0.114 (5)</td><td>-0.002 (3)</td><td>0.023 (4)</td><td>-0.037 (3)</td></tr><tr><td>F6</td><td>0.054 (4)</td><td>0.205 (8)</td><td>0.087 (4)</td><td>0.011 (4)</td><td>-0.014 (3)</td><td>0.050 (5)</td></tr><tr><td>Sb2</td><td>0.0383 (3)</td><td>0.0289 (3)</td><td>0.0786 (4)</td><td>-0.0006 (2)</td><td>0.0062 (3)</td><td>-0.0009 (3)</td></tr><tr><td>F7</td><td>0.183 (8)</td><td>0.084 (5)</td><td>0.081 (5)</td><td>-0.011 (6)</td><td>0.015 (5)</td><td>0.008 (4)</td></tr><tr><td>F8</td><td>0.085 (5)</td><td>0.063 (5)</td><td>0.191 (7)</td><td>-0.004 (4)</td><td>-0.046 (5)</td><td>-0.031 (5)</td></tr><tr><td>F9</td><td>0.081 (5)</td><td>0.038 (4)</td><td>0.149 (7)</td><td>0.014 (4)</td><td>0.048 (5)</td><td>-0.010 (4)</td></tr><tr><td>F10</td><td>0.153 (7)</td><td>0.080 (5)</td><td>0.113 (5)</td><td>0.024 (5)</td><td>0.052 (5)</td><td>0.038 (4)</td></tr><tr><td>F11</td><td>0.048 (4)</td><td>0.097 (6)</td><td>0.153 (6)</td><td>0.004 (4)</td><td>-0.011 (4)</td><td>-0.032 (5)</td></tr><tr><td>F12</td><td>0.041 (4)</td><td>0.028 (3)</td><td>0.105 (5)</td><td>0.007 (3)</td><td>-0.011 (4)</td><td>-0.004 (3)</td></tr><tr><td>F7'</td><td>0.077 (7)</td><td>0.042 (7)</td><td>0.126 (9)</td><td>-0.007 (6)</td><td>0.047 (7)</td><td>-0.014 (8)</td></tr><tr><td>F8'</td><td>0.114 (9)</td><td>0.061 (7)</td><td>0.110 (8)</td><td>-0.003 (7)</td><td>0.027 (7)</td><td>-0.020 (6)</td></tr><tr><td>F9'</td><td>0.104 (9)</td><td>0.094 (9)</td><td>0.095 (8)</td><td>0.013 (8)</td><td>-0.024 (7)</td><td>0.010 (7)</td></tr><tr><td>F10'</td><td>0.066 (7)</td><td>0.068 (8)</td><td>0.146 (10)</td><td>-0.008 (7)</td><td>0.030 (7)</td><td>0.015 (8)</td></tr><tr><td>F11'</td><td>0.109 (9)</td><td>0.103 (9)</td><td>0.130 (8)</td><td>0.039 (8)</td><td>-0.028 (8)</td><td>0.030 (8)</td></tr><tr><td>F12'</td><td>0.095 (10)</td><td>0.058 (7)</td><td>0.120 (9)</td><td>-0.001 (7)</td><td>-0.005 (8)</td><td>-0.028 (7)</td></tr><tr><td>C33</td><td>0.074 (7)</td><td>0.075 (7)</td><td>0.068 (6)</td><td>-0.026 (6)</td><td>-0.003 (5)</td><td>0.005 (5)</td></tr><tr><td>C11</td><td>0.0607 (15)</td><td>0.122 (2)</td><td>0.0683 (15)</td><td>-0.0330 (16)</td><td>0.0194 (12)</td><td>-0.0330 (15)</td></tr><tr><td>C12</td><td>0.115 (2)</td><td>0.0626 (15)</td><td>0.0675 (15)</td><td>-0.0009 (15)</td><td>-0.0043 (15)</td><td>-0.0104 (12)</td></tr></table>

Geometric parameters (Å, °)

<table><tr><td>Pd1—N1</td><td>2.027 (5)</td><td>C17—H17A</td><td>0.9900</td></tr><tr><td>Pd1—P1</td><td>2.2455 (18)</td><td>C17—H17B</td><td>0.9900</td></tr><tr><td>Pd1—S2</td><td>2.3149 (16)</td><td>C18—C19</td><td>1.401 (9)</td></tr></table>
<table>
  <tr>
    <td>Pd1—S1</td>
    <td>2.3657 (17)</td>
    <td>C19—C20</td>
    <td>1.352 (9)</td>
  </tr>
  <tr>
    <td>Pd1—Pd2</td>
    <td>2.8425 (7)</td>
    <td>C19—H19</td>
    <td>0.9500</td>
  </tr>
  <tr>
    <td>Pd2—N2</td>
    <td>2.027 (5)</td>
    <td>C20—C21</td>
    <td>1.411 (9)</td>
  </tr>
  <tr>
    <td>Pd2—P2</td>
    <td>2.2417 (18)</td>
    <td>C20—H20</td>
    <td>0.9500</td>
  </tr>
  <tr>
    <td>Pd2—S1</td>
    <td>2.3184 (16)</td>
    <td>C21—C26</td>
    <td>1.410 (9)</td>
  </tr>
  <tr>
    <td>Pd2—S2</td>
    <td>2.3602 (17)</td>
    <td>C21—C22</td>
    <td>1.411 (9)</td>
  </tr>
  <tr>
    <td>P1—C11</td>
    <td>1.812 (7)</td>
    <td>C22—C23</td>
    <td>1.355 (10)</td>
  </tr>
  <tr>
    <td>P1—C1</td>
    <td>1.825 (6)</td>
    <td>C22—H22</td>
    <td>0.9500</td>
  </tr>
  <tr>
    <td>P1—C14</td>
    <td>1.836 (7)</td>
    <td>C23—C24</td>
    <td>1.395 (10)</td>
  </tr>
  <tr>
    <td>P2—C27</td>
    <td>1.814 (7)</td>
    <td>C23—H23</td>
    <td>0.9500</td>
  </tr>
  <tr>
    <td>P2—C30</td>
    <td>1.822 (6)</td>
    <td>C24—C25</td>
    <td>1.366 (9)</td>
  </tr>
  <tr>
    <td>P2—C17</td>
    <td>1.836 (6)</td>
    <td>C24—H24</td>
    <td>0.9500</td>
  </tr>
  <tr>
    <td>S1—C4</td>
    <td>1.784 (6)</td>
    <td>C25—C26</td>
    <td>1.414 (9)</td>
  </tr>
  <tr>
    <td>S2—C25</td>
    <td>1.774 (7)</td>
    <td>C27—C28</td>
    <td>1.528 (10)</td>
  </tr>
  <tr>
    <td>N1—C2</td>
    <td>1.327 (7)</td>
    <td>C27—C29</td>
    <td>1.556 (10)</td>
  </tr>
  <tr>
    <td>N1—C3</td>
    <td>1.376 (8)</td>
    <td>C27—H27</td>
    <td>1.0000</td>
  </tr>
  <tr>
    <td>N2—C18</td>
    <td>1.360 (8)</td>
    <td>C28—H28A</td>
    <td>0.9800</td>
  </tr>
  <tr>
    <td>N2—C26</td>
    <td>1.373 (7)</td>
    <td>C28—H28B</td>
    <td>0.9800</td>
  </tr>
  <tr>
    <td>C1—C2</td>
    <td>1.491 (9)</td>
    <td>C28—H28C</td>
    <td>0.9800</td>
  </tr>
  <tr>
    <td>C1—H1A</td>
    <td>0.9900</td>
    <td>C29—H29A</td>
    <td>0.9800</td>
  </tr>
  <tr>
    <td>C1—H1B</td>
    <td>0.9900</td>
    <td>C29—H29B</td>
    <td>0.9800</td>
  </tr>
  <tr>
    <td>C2—C10</td>
    <td>1.401 (9)</td>
    <td>C29—H29C</td>
    <td>0.9800</td>
  </tr>
  <tr>
    <td>C3—C8</td>
    <td>1.407 (9)</td>
    <td>C30—C31</td>
    <td>1.528 (9)</td>
  </tr>
  <tr>
    <td>C3—C4</td>
    <td>1.433 (9)</td>
    <td>C30—C32</td>
    <td>1.543 (9)</td>
  </tr>
  <tr>
    <td>C4—C5</td>
    <td>1.366 (9)</td>
    <td>C30—H30</td>
    <td>1.0000</td>
  </tr>
  <tr>
    <td>C5—C6</td>
    <td>1.405 (10)</td>
    <td>C31—H31A</td>
    <td>0.9800</td>
  </tr>
  <tr>
    <td>C5—H5</td>
    <td>0.9500</td>
    <td>C31—H31B</td>
    <td>0.9800</td>
  </tr>
  <tr>
    <td>C6—C7</td>
    <td>1.371 (10)</td>
    <td>C31—H31C</td>
    <td>0.9800</td>
  </tr>
  <tr>
    <td>C6—H6</td>
    <td>0.9500</td>
    <td>C32—H32A</td>
    <td>0.9800</td>
  </tr>
  <tr>
    <td>C7—C8</td>
    <td>1.409 (9)</td>
    <td>C32—H32B</td>
    <td>0.9800</td>
  </tr>
  <tr>
    <td>C7—H7</td>
    <td>0.9500</td>
    <td>C32—H32C</td>
    <td>0.9800</td>
  </tr>
  <tr>
    <td>C8—C9</td>
    <td>1.413 (9)</td>
    <td>Sb1—F3</td>
    <td>1.830 (5)</td>
  </tr>
  <tr>
    <td>C9—C10</td>
    <td>1.359 (9)</td>
    <td>Sb1—F2</td>
    <td>1.832 (5)</td>
  </tr>
  <tr>
    <td>C9—H9</td>
    <td>0.9500</td>
    <td>Sb1—F6</td>
    <td>1.845 (5)</td>
  </tr>
  <tr>
    <td>C10—H10</td>
    <td>0.9500</td>
    <td>Sb1—F5</td>
    <td>1.852 (5)</td>
  </tr>
  <tr>
    <td>C11—C13</td>
    <td>1.520 (10)</td>
    <td>Sb1—F4</td>
    <td>1.856 (4)</td>
  </tr>
  <tr>
    <td>C11—C12</td>
    <td>1.549 (11)</td>
    <td>Sb1—F1</td>
    <td>1.861 (4)</td>
  </tr>
  <tr>
    <td>C11—H11</td>
    <td>1.0000</td>
    <td>Sb2—F11'</td>
    <td>1.721 (13)</td>
  </tr>
  <tr>
    <td>C12—H12A</td>
    <td>0.9800</td>
    <td>Sb2—F7</td>
    <td>1.783 (8)</td>
  </tr>
  <tr>
    <td>C12—H12B</td>
    <td>0.9800</td>
    <td>Sb2—F7'</td>
    <td>1.784 (13)</td>
  </tr>
  <tr>
    <td>C12—H12C</td>
    <td>0.9800</td>
    <td>Sb2—F8</td>
    <td>1.796 (8)</td>
  </tr>
  <tr>
    <td>C13—H13A</td>
    <td>0.9800</td>
    <td>Sb2—F12'</td>
    <td>1.800 (13)</td>
  </tr>
  <tr>
    <td>C13—H13B</td>
    <td>0.9800</td>
    <td>Sb2—F11</td>
    <td>1.849 (7)</td>
  </tr>
  <tr>
    <td>C13—H13C</td>
    <td>0.9800</td>
    <td>Sb2—F12</td>
    <td>1.862 (6)</td>
  </tr>
  <tr>
    <td>C14—C15</td>
    <td>1.522 (10)</td>
    <td>Sb2—F9</td>
    <td>1.874 (6)</td>
  </tr>
  <tr>
    <td>C14—C16</td>
    <td>1.535 (10)</td>
    <td>Sb2—F8'</td>
    <td>1.879 (14)</td>
  </tr>
  <tr>
    <td>C14—H14</td>
    <td>1.0000</td>
    <td>Sb2—F10</td>
    <td>1.888 (8)</td>
  </tr>
  <tr>
    <td>C15—H15A</td>
    <td>0.9800</td>
    <td>Sb2—F10'</td>
    <td>1.907 (13)</td>
  </tr>
</table>
<table><tr><td>C15—H15B</td><td>0.9800</td><td>Sb2—F9'</td><td>1.945 (13)</td></tr><tr><td>C15—H15C</td><td>0.9800</td><td>C33—Cl2</td><td>1.735 (9)</td></tr><tr><td>C16—H16A</td><td>0.9800</td><td>C33—Cl1</td><td>1.738 (9)</td></tr><tr><td>C16—H16B</td><td>0.9800</td><td>C33—H33A</td><td>0.9900</td></tr><tr><td>C16—H16C</td><td>0.9800</td><td>C33—H33B</td><td>0.9900</td></tr><tr><td>C17—C18</td><td>1.486 (9)</td><td></td><td></td></tr></table>

<table><tr><td>N1—Pd1—P1</td><td>83.86 (15)</td><td>P2—C17—H17B</td><td>109.1</td></tr><tr><td>N1—Pd1—S2</td><td>168.93 (15)</td><td>H17A—C17—H17B</td><td>107.8</td></tr><tr><td>P1—Pd1—S2</td><td>106.75 (6)</td><td>N2—C18—C19</td><td>119.9 (6)</td></tr><tr><td>N1—Pd1—S1</td><td>86.49 (15)</td><td>N2—C18—C17</td><td>118.0 (6)</td></tr><tr><td>P1—Pd1—S1</td><td>169.03 (6)</td><td>C19—C18—C17</td><td>122.0 (6)</td></tr><tr><td>S2—Pd1—S1</td><td>82.64 (6)</td><td>C20—C19—C18</td><td>120.4 (6)</td></tr><tr><td>N1—Pd1—Pd2</td><td>117.54 (14)</td><td>C20—C19—H19</td><td>119.8</td></tr><tr><td>P1—Pd1—Pd2</td><td>129.40 (5)</td><td>C18—C19—H19</td><td>119.8</td></tr><tr><td>S2—Pd1—Pd2</td><td>53.28 (4)</td><td>C19—C20—C21</td><td>121.0 (6)</td></tr><tr><td>S1—Pd1—Pd2</td><td>51.89 (4)</td><td>C19—C20—H20</td><td>119.5</td></tr><tr><td>Pd2—S1—Pd1</td><td>74.71 (5)</td><td>C21—C20—H20</td><td>119.5</td></tr><tr><td>N2—Pd2—P2</td><td>85.21 (15)</td><td>C26—C21—C22</td><td>119.6 (6)</td></tr><tr><td>N2—Pd2—S1</td><td>167.55 (15)</td><td>C26—C21—C20</td><td>117.3 (6)</td></tr><tr><td>P2—Pd2—S1</td><td>106.34 (6)</td><td>C22—C21—C20</td><td>123.2 (6)</td></tr><tr><td>N2—Pd2—S2</td><td>86.13 (15)</td><td>C23—C22—C21</td><td>119.6 (7)</td></tr><tr><td>P2—Pd2—S2</td><td>170.20 (6)</td><td>C23—C22—H22</td><td>120.2</td></tr><tr><td>S1—Pd2—S2</td><td>82.69 (6)</td><td>C21—C22—H22</td><td>120.2</td></tr><tr><td>N2—Pd2—Pd1</td><td>114.86 (14)</td><td>C22—C23—C24</td><td>121.0 (7)</td></tr><tr><td>P2—Pd2—Pd1</td><td>136.83 (5)</td><td>C22—C23—H23</td><td>119.5</td></tr><tr><td>S1—Pd2—Pd1</td><td>53.40 (4)</td><td>C24—C23—H23</td><td>119.5</td></tr><tr><td>S2—Pd2—Pd1</td><td>51.83 (4)</td><td>C25—C24—C23</td><td>121.2 (7)</td></tr><tr><td>C11—P1—C1</td><td>106.9 (3)</td><td>C25—C24—H24</td><td>119.4</td></tr><tr><td>C11—P1—C14</td><td>108.9 (3)</td><td>C23—C24—H24</td><td>119.4</td></tr><tr><td>C1—P1—C14</td><td>105.4 (3)</td><td>C24—C25—C26</td><td>119.1 (6)</td></tr><tr><td>C11—P1—Pd1</td><td>119.7 (3)</td><td>C24—C25—S2</td><td>120.6 (5)</td></tr><tr><td>C1—P1—Pd1</td><td>98.8 (2)</td><td>C26—C25—S2</td><td>119.8 (5)</td></tr><tr><td>C14—P1—Pd1</td><td>115.3 (2)</td><td>N2—C26—C21</td><td>120.9 (6)</td></tr><tr><td>C27—P2—C30</td><td>108.7 (3)</td><td>N2—C26—C25</td><td>119.6 (6)</td></tr><tr><td>C27—P2—C17</td><td>107.7 (3)</td><td>C21—C26—C25</td><td>119.5 (6)</td></tr><tr><td>C30—P2—C17</td><td>106.1 (3)</td><td>C28—C27—C29</td><td>111.5 (6)</td></tr><tr><td>C27—P2—Pd2</td><td>121.4 (2)</td><td>C28—C27—P2</td><td>110.5 (5)</td></tr><tr><td>C30—P2—Pd2</td><td>111.0 (2)</td><td>C29—C27—P2</td><td>112.2 (5)</td></tr><tr><td>C17—P2—Pd2</td><td>100.6 (2)</td><td>C28—C27—H27</td><td>107.5</td></tr><tr><td>C4—S1—Pd2</td><td>117.9 (2)</td><td>C29—C27—H27</td><td>107.5</td></tr><tr><td>C4—S1—Pd1</td><td>94.8 (2)</td><td>P2—C27—H27</td><td>107.5</td></tr><tr><td>C25—S2—Pd1</td><td>119.8 (2)</td><td>C27—C28—H28A</td><td>109.5</td></tr><tr><td>C25—S2—Pd2</td><td>95.2 (2)</td><td>C27—C28—H28B</td><td>109.5</td></tr><tr><td>Pd1—S2—Pd2</td><td>74.88 (5)</td><td>H28A—C28—H28B</td><td>109.5</td></tr><tr><td>C2—N1—C3</td><td>120.8 (5)</td><td>C27—C28—H28C</td><td>109.5</td></tr><tr><td>C2—N1—Pd1</td><td>121.8 (4)</td><td>H28A—C28—H28C</td><td>109.5</td></tr><tr><td>C3—N1—Pd1</td><td>117.3 (4)</td><td>H28B—C28—H28C</td><td>109.5</td></tr></table>
<table>
  <tbody>
    <tr><td>C18—N2—C26</td><td>120.4 (5)</td></tr>
    <tr><td>C18—N2—Pd2</td><td>121.4 (4)</td></tr>
    <tr><td>C26—N2—Pd2</td><td>118.1 (4)</td></tr>
    <tr><td>C2—C1—P1</td><td>111.5 (4)</td></tr>
    <tr><td>C2—C1—H1A</td><td>109.3</td></tr>
    <tr><td>P1—C1—H1A</td><td>109.3</td></tr>
    <tr><td>C2—C1—H1B</td><td>109.3</td></tr>
    <tr><td>P1—C1—H1B</td><td>109.3</td></tr>
    <tr><td>H1A—C1—H1B</td><td>108.0</td></tr>
    <tr><td>N1—C2—C10</td><td>120.9 (6)</td></tr>
    <tr><td>N1—C2—C1</td><td>117.1 (5)</td></tr>
    <tr><td>C10—C2—C1</td><td>122.0 (6)</td></tr>
    <tr><td>N1—C3—C8</td><td>120.2 (6)</td></tr>
    <tr><td>N1—C3—C4</td><td>120.2 (6)</td></tr>
    <tr><td>C8—C3—C4</td><td>119.6 (6)</td></tr>
    <tr><td>C5—C4—C3</td><td>119.2 (6)</td></tr>
    <tr><td>C5—C4—S1</td><td>121.4 (5)</td></tr>
    <tr><td>C3—C4—S1</td><td>118.9 (5)</td></tr>
    <tr><td>C4—C5—C6</td><td>120.8 (7)</td></tr>
    <tr><td>C4—C5—H5</td><td>119.6</td></tr>
    <tr><td>C6—C5—H5</td><td>119.6</td></tr>
    <tr><td>C7—C6—C5</td><td>121.0 (7)</td></tr>
    <tr><td>C7—C6—H6</td><td>119.5</td></tr>
    <tr><td>C5—C6—H6</td><td>119.5</td></tr>
    <tr><td>C6—C7—C8</td><td>119.7 (7)</td></tr>
    <tr><td>C6—C7—H7</td><td>120.1</td></tr>
    <tr><td>C8—C7—H7</td><td>120.1</td></tr>
    <tr><td>C3—C8—C7</td><td>119.6 (6)</td></tr>
    <tr><td>C3—C8—C9</td><td>118.1 (6)</td></tr>
    <tr><td>C7—C8—C9</td><td>122.3 (6)</td></tr>
    <tr><td>C10—C9—C8</td><td>119.8 (6)</td></tr>
    <tr><td>C10—C9—H9</td><td>120.1</td></tr>
    <tr><td>C8—C9—H9</td><td>120.1</td></tr>
    <tr><td>C9—C10—C2</td><td>120.2 (6)</td></tr>
    <tr><td>C9—C10—H10</td><td>119.9</td></tr>
    <tr><td>C2—C10—H10</td><td>119.9</td></tr>
    <tr><td>C13—C11—C12</td><td>112.5 (7)</td></tr>
    <tr><td>C13—C11—P1</td><td>112.6 (6)</td></tr>
    <tr><td>C12—C11—P1</td><td>110.8 (5)</td></tr>
    <tr><td>C13—C11—H11</td><td>106.8</td></tr>
    <tr><td>C12—C11—H11</td><td>106.8</td></tr>
    <tr><td>P1—C11—H11</td><td>106.8</td></tr>
    <tr><td>C11—C12—H12A</td><td>109.5</td></tr>
    <tr><td>C11—C12—H12B</td><td>109.5</td></tr>
    <tr><td>H12A—C12—H12B</td><td>109.5</td></tr>
    <tr><td>C11—C12—H12C</td><td>109.5</td></tr>
    <tr><td>H12A—C12—H12C</td><td>109.5</td></tr>
    <tr><td>H12B—C12—H12C</td><td>109.5</td></tr>
  </tbody>
</table>

<table>
  <tbody>
    <tr><td>C27—C29—H29A</td><td>109.5</td></tr>
    <tr><td>C27—C29—H29B</td><td>109.5</td></tr>
    <tr><td>H29A—C29—H29B</td><td>109.5</td></tr>
    <tr><td>C27—C29—H29C</td><td>109.5</td></tr>
    <tr><td>H29A—C29—H29C</td><td>109.5</td></tr>
    <tr><td>H29B—C29—H29C</td><td>109.5</td></tr>
    <tr><td>C31—C30—C32</td><td>111.5 (6)</td></tr>
    <tr><td>C31—C30—P2</td><td>110.4 (5)</td></tr>
    <tr><td>C32—C30—P2</td><td>110.6 (5)</td></tr>
    <tr><td>C31—C30—H30</td><td>108.1</td></tr>
    <tr><td>C32—C30—H30</td><td>108.1</td></tr>
    <tr><td>P2—C30—H30</td><td>108.1</td></tr>
    <tr><td>C30—C31—H31A</td><td>109.5</td></tr>
    <tr><td>C30—C31—H31B</td><td>109.5</td></tr>
    <tr><td>H31A—C31—H31B</td><td>109.5</td></tr>
    <tr><td>C30—C31—H31C</td><td>109.5</td></tr>
    <tr><td>H31A—C31—H31C</td><td>109.5</td></tr>
    <tr><td>H31B—C31—H31C</td><td>109.5</td></tr>
    <tr><td>C30—C32—H32A</td><td>109.5</td></tr>
    <tr><td>C30—C32—H32B</td><td>109.5</td></tr>
    <tr><td>H32A—C32—H32B</td><td>109.5</td></tr>
    <tr><td>C30—C32—H32C</td><td>109.5</td></tr>
    <tr><td>H32A—C32—H32C</td><td>109.5</td></tr>
    <tr><td>H32B—C32—H32C</td><td>109.5</td></tr>
    <tr><td>F3—Sb1—F2</td><td>91.0 (4)</td></tr>
    <tr><td>F3—Sb1—F6</td><td>177.3 (3)</td></tr>
    <tr><td>F2—Sb1—F6</td><td>91.4 (4)</td></tr>
    <tr><td>F3—Sb1—F5</td><td>89.5 (3)</td></tr>
    <tr><td>F2—Sb1—F5</td><td>179.2 (3)</td></tr>
    <tr><td>F6—Sb1—F5</td><td>88.1 (3)</td></tr>
    <tr><td>F3—Sb1—F4</td><td>89.0 (2)</td></tr>
    <tr><td>F2—Sb1—F4</td><td>92.3 (2)</td></tr>
    <tr><td>F6—Sb1—F4</td><td>89.5 (2)</td></tr>
    <tr><td>F5—Sb1—F4</td><td>88.3 (3)</td></tr>
    <tr><td>F3—Sb1—F1</td><td>90.9 (2)</td></tr>
    <tr><td>F2—Sb1—F1</td><td>88.5 (2)</td></tr>
    <tr><td>F6—Sb1—F1</td><td>90.5 (3)</td></tr>
    <tr><td>F5—Sb1—F1</td><td>90.8 (2)</td></tr>
    <tr><td>F4—Sb1—F1</td><td>179.2 (2)</td></tr>
    <tr><td>F11’—Sb2—F7’</td><td>98.4 (10)</td></tr>
    <tr><td>F7—Sb2—F8</td><td>93.9 (6)</td></tr>
    <tr><td>F11’—Sb2—F12’</td><td>85.3 (10)</td></tr>
    <tr><td>F7’—Sb2—F12’</td><td>95.1 (9)</td></tr>
    <tr><td>F7—Sb2—F11</td><td>87.1 (5)</td></tr>
    <tr><td>F8—Sb2—F11</td><td>179.0 (5)</td></tr>
    <tr><td>F7—Sb2—F12</td><td>93.6 (4)</td></tr>
    <tr><td>F8—Sb2—F12</td><td>93.7 (4)</td></tr>
    <tr><td>F11—Sb2—F12</td><td>85.9 (3)</td></tr>
  </tbody>
</table>
<table><tbody><tr><td>C11—C13—H13A</td><td>109.5</td></tr><tr><td>C11—C13—H13B</td><td>109.5</td></tr><tr><td>H13A—C13—H13B</td><td>109.5</td></tr><tr><td>C11—C13—H13C</td><td>109.5</td></tr><tr><td>H13A—C13—H13C</td><td>109.5</td></tr><tr><td>H13B—C13—H13C</td><td>109.5</td></tr><tr><td>C15—C14—C16</td><td>111.0 (6)</td></tr><tr><td>C15—C14—P1</td><td>110.2 (5)</td></tr><tr><td>C16—C14—P1</td><td>112.3 (5)</td></tr><tr><td>C15—C14—H14</td><td>107.7</td></tr><tr><td>C16—C14—H14</td><td>107.7</td></tr><tr><td>P1—C14—H14</td><td>107.7</td></tr><tr><td>C14—C15—H15A</td><td>109.5</td></tr><tr><td>C14—C15—H15B</td><td>109.5</td></tr><tr><td>H15A—C15—H15B</td><td>109.5</td></tr><tr><td>C14—C15—H15C</td><td>109.5</td></tr><tr><td>H15A—C15—H15C</td><td>109.5</td></tr><tr><td>H15B—C15—H15C</td><td>109.5</td></tr><tr><td>C14—C16—H16A</td><td>109.5</td></tr><tr><td>C14—C16—H16B</td><td>109.5</td></tr><tr><td>H16A—C16—H16B</td><td>109.5</td></tr><tr><td>C14—C16—H16C</td><td>109.5</td></tr><tr><td>H16A—C16—H16C</td><td>109.5</td></tr><tr><td>H16B—C16—H16C</td><td>109.5</td></tr><tr><td>C18—C17—P2</td><td>112.4 (4)</td></tr><tr><td>C18—C17—H17A</td><td>109.1</td></tr><tr><td>P2—C17—H17A</td><td>109.1</td></tr><tr><td>C18—C17—H17B</td><td>109.1</td></tr></tbody></table>

<table><tbody><tr><td>C11—P1—C1—C2</td><td>-151.4 (5)</td></tr><tr><td>C14—P1—C1—C2</td><td>92.8 (5)</td></tr><tr><td>Pd1—P1—C1—C2</td><td>-26.6 (5)</td></tr><tr><td>C3—N1—C2—C10</td><td>1.4 (9)</td></tr><tr><td>Pd1—N1—C2—C10</td><td>179.4 (5)</td></tr><tr><td>C3—N1—C2—C1</td><td>-179.9 (5)</td></tr><tr><td>Pd1—N1—C2—C1</td><td>-1.8 (8)</td></tr><tr><td>P1—C1—C2—N1</td><td>21.0 (7)</td></tr><tr><td>P1—C1—C2—C10</td><td>-160.3 (5)</td></tr><tr><td>C2—N1—C3—C8</td><td>0.3 (9)</td></tr><tr><td>Pd1—N1—C3—C8</td><td>-177.8 (5)</td></tr><tr><td>C2—N1—C3—C4</td><td>-178.9 (6)</td></tr><tr><td>Pd1—N1—C3—C4</td><td>3.0 (7)</td></tr><tr><td>N1—C3—C4—C5</td><td>-178.2 (6)</td></tr><tr><td>C8—C3—C4—C5</td><td>2.6 (9)</td></tr><tr><td>N1—C3—C4—S1</td><td>10.2 (8)</td></tr><tr><td>C8—C3—C4—S1</td><td>-169.0 (5)</td></tr><tr><td>Pd2—S1—C4—C5</td><td>98.5 (5)</td></tr><tr><td>Pd1—S1—C4—C5</td><td>173.7 (5)</td></tr></tbody></table>

<table><tbody><tr><td>F7—Sb2—F9</td><td>91.0 (4)</td></tr><tr><td>F8—Sb2—F9</td><td>87.7 (4)</td></tr><tr><td>F11—Sb2—F9</td><td>92.5 (4)</td></tr><tr><td>F12—Sb2—F9</td><td>175.0 (4)</td></tr><tr><td>F11’—Sb2—F8’</td><td>105.2 (10)</td></tr><tr><td>F7’—Sb2—F8’</td><td>89.5 (8)</td></tr><tr><td>F12’—Sb2—F8’</td><td>167.8 (10)</td></tr><tr><td>F7—Sb2—F10</td><td>175.7 (5)</td></tr><tr><td>F8—Sb2—F10</td><td>89.5 (5)</td></tr><tr><td>F11—Sb2—F10</td><td>89.5 (5)</td></tr><tr><td>F12—Sb2—F10</td><td>88.8 (4)</td></tr><tr><td>F9—Sb2—F10</td><td>86.4 (4)</td></tr><tr><td>F11’—Sb2—F10’</td><td>94.0 (10)</td></tr><tr><td>F7’—Sb2—F10’</td><td>166.5 (11)</td></tr><tr><td>F12’—Sb2—F10’</td><td>91.3 (10)</td></tr><tr><td>F8’—Sb2—F10’</td><td>82.0 (8)</td></tr><tr><td>F11’—Sb2—F9’</td><td>171.8 (10)</td></tr><tr><td>F7’—Sb2—F9’</td><td>89.5 (9)</td></tr><tr><td>F12’—Sb2—F9’</td><td>96.4 (9)</td></tr><tr><td>F8’—Sb2—F9’</td><td>72.3 (9)</td></tr><tr><td>F10’—Sb2—F9’</td><td>78.0 (9)</td></tr><tr><td>Cl2—C33—Cl1</td><td>112.8 (5)</td></tr><tr><td>Cl2—C33—H33A</td><td>109.0</td></tr><tr><td>Cl1—C33—H33A</td><td>109.0</td></tr><tr><td>Cl2—C33—H33B</td><td>109.0</td></tr><tr><td>Cl1—C33—H33B</td><td>109.0</td></tr><tr><td>H33A—C33—H33B</td><td>107.8</td></tr></tbody></table>

<table><tbody><tr><td>C27—P2—C17—C18</td><td>143.6 (5)</td></tr><tr><td>C30—P2—C17—C18</td><td>-100.2 (5)</td></tr><tr><td>Pd2—P2—C17—C18</td><td>15.5 (5)</td></tr><tr><td>C26—N2—C18—C19</td><td>4.7 (9)</td></tr><tr><td>Pd2—N2—C18—C19</td><td>-176.8 (5)</td></tr><tr><td>C26—N2—C18—C17</td><td>-171.1 (5)</td></tr><tr><td>Pd2—N2—C18—C17</td><td>7.4 (8)</td></tr><tr><td>P2—C17—C18—N2</td><td>-15.9 (8)</td></tr><tr><td>P2—C17—C18—C19</td><td>168.4 (5)</td></tr><tr><td>N2—C18—C19—C20</td><td>-2.4 (10)</td></tr><tr><td>C17—C18—C19—C20</td><td>173.2 (6)</td></tr><tr><td>C18—C19—C20—C21</td><td>-1.5 (10)</td></tr><tr><td>C19—C20—C21—C26</td><td>3.0 (9)</td></tr><tr><td>C19—C20—C21—C22</td><td>-176.8 (7)</td></tr><tr><td>C26—C21—C22—C23</td><td>-1.9 (10)</td></tr><tr><td>C20—C21—C22—C23</td><td>177.9 (6)</td></tr><tr><td>C21—C22—C23—C24</td><td>1.3 (10)</td></tr><tr><td>C22—C23—C24—C25</td><td>0.6 (11)</td></tr><tr><td>C23—C24—C25—C26</td><td>-1.8 (10)</td></tr></tbody></table>
<table><tr><td>Pd2—S1—C4—C3</td><td>-90.1 (5)</td><td>C23—C24—C25—S2</td><td>170.1 (5)</td></tr><tr><td>Pd1—S1—C4—C3</td><td>-14.9 (5)</td><td>Pd1—S2—C25—C24</td><td>101.8 (5)</td></tr><tr><td>C3—C4—C5—C6</td><td>0.0 (10)</td><td>Pd2—S2—C25—C24</td><td>177.4 (5)</td></tr><tr><td>S1—C4—C5—C6</td><td>171.4 (5)</td><td>Pd1—S2—C25—C26</td><td>-86.4 (5)</td></tr><tr><td>C4—C5—C6—C7</td><td>-2.0 (11)</td><td>Pd2—S2—C25—C26</td><td>-10.8 (5)</td></tr><tr><td>C5—C6—C7—C8</td><td>1.4 (11)</td><td>C18—N2—C26—C21</td><td>-3.1 (8)</td></tr><tr><td>N1—C3—C8—C7</td><td>177.6 (6)</td><td>Pd2—N2—C26—C21</td><td>178.3 (4)</td></tr><tr><td>C4—C3—C8—C7</td><td>-3.2 (10)</td><td>C18—N2—C26—C25</td><td>175.3 (5)</td></tr><tr><td>N1—C3—C8—C9</td><td>-1.8 (9)</td><td>Pd2—N2—C26—C25</td><td>-3.3 (7)</td></tr><tr><td>C4—C3—C8—C9</td><td>177.4 (6)</td><td>C22—C21—C26—N2</td><td>179.1 (6)</td></tr><tr><td>C6—C7—C8—C3</td><td>1.2 (11)</td><td>C20—C21—C26—N2</td><td>-0.7 (9)</td></tr><tr><td>C6—C7—C8—C9</td><td>-179.4 (7)</td><td>C22—C21—C26—C25</td><td>0.7 (9)</td></tr><tr><td>C3—C8—C9—C10</td><td>1.6 (10)</td><td>C20—C21—C26—C25</td><td>-179.1 (6)</td></tr><tr><td>C7—C8—C9—C10</td><td>-177.8 (7)</td><td>C24—C25—C26—N2</td><td>-177.3 (6)</td></tr><tr><td>C8—C9—C10—C2</td><td>0.0 (10)</td><td>S2—C25—C26—N2</td><td>10.8 (8)</td></tr><tr><td>N1—C2—C10—C9</td><td>-1.6 (10)</td><td>C24—C25—C26—C21</td><td>1.1 (9)</td></tr><tr><td>C1—C2—C10—C9</td><td>179.7 (6)</td><td>S2—C25—C26—C21</td><td>-170.8 (5)</td></tr><tr><td>C1—P1—C11—C13</td><td>-55.3 (7)</td><td>C30—P2—C27—C28</td><td>171.5 (5)</td></tr><tr><td>C14—P1—C11—C13</td><td>58.2 (7)</td><td>C17—P2—C27—C28</td><td>-74.0 (6)</td></tr><tr><td>Pd1—P1—C11—C13</td><td>-166.2 (5)</td><td>Pd2—P2—C27—C28</td><td>40.9 (6)</td></tr><tr><td>C1—P1—C11—C12</td><td>71.7 (6)</td><td>C30—P2—C27—C29</td><td>-63.5 (6)</td></tr><tr><td>C14—P1—C11—C12</td><td>-174.9 (5)</td><td>C17—P2—C27—C29</td><td>51.0 (6)</td></tr><tr><td>Pd1—P1—C11—C12</td><td>-39.2 (6)</td><td>Pd2—P2—C27—C29</td><td>165.9 (4)</td></tr><tr><td>C11—P1—C14—C15</td><td>-179.2 (5)</td><td>C27—P2—C30—C31</td><td>176.8 (5)</td></tr><tr><td>C1—P1—C14—C15</td><td>-64.7 (6)</td><td>C17—P2—C30—C31</td><td>61.2 (5)</td></tr><tr><td>Pd1—P1—C14—C15</td><td>43.1 (6)</td><td>Pd2—P2—C30—C31</td><td>-47.2 (5)</td></tr><tr><td>C11—P1—C14—C16</td><td>56.5 (6)</td><td>C27—P2—C30—C32</td><td>-59.4 (6)</td></tr><tr><td>C1—P1—C14—C16</td><td>170.9 (5)</td><td>C17—P2—C30—C32</td><td>-174.9 (5)</td></tr><tr><td>Pd1—P1—C14—C16</td><td>-81.3 (5)</td><td>Pd2—P2—C30—C32</td><td>76.7 (5)</td></tr></table>

### Hydrogen-bond geometry (Å, °)

Cg1 is the centroid of the C21–C26 ring.

<table><thead><tr><th>D—H···A</th><th>D—H</th><th>H···A</th><th>D···A</th><th>D—H···A</th></tr></thead><tbody><tr><td>C1—H1A···F3<sup>i</sup></td><td>0.99</td><td>2.34</td><td>3.305 (9)</td><td>166</td></tr><tr><td>C7—H7···F1<sup>ii</sup></td><td>0.95</td><td>2.37</td><td>3.229 (8)</td><td>151</td></tr><tr><td>C11—H11···F2<sup>iii</sup></td><td>1.00</td><td>2.27</td><td>3.128 (9)</td><td>143</td></tr><tr><td>C17—H17A···F11<sup>iv</sup></td><td>0.99</td><td>2.41</td><td>3.279 (10)</td><td>147</td></tr><tr><td>C22—H22···F8<sup>v</sup></td><td>0.95</td><td>2.33</td><td>3.190 (11)</td><td>150</td></tr><tr><td>C23—H23···F1<sup>iii</sup></td><td>0.95</td><td>2.53</td><td>3.396 (9)</td><td>152</td></tr><tr><td>C27—H27···F12<sup>vi</sup></td><td>1.00</td><td>2.43</td><td>3.322 (10)</td><td>148</td></tr><tr><td>C31—H31C···F3<sup>iv</sup></td><td>0.98</td><td>2.50</td><td>3.399 (9)</td><td>152</td></tr><tr><td>C33—H33A···F10</td><td>0.99</td><td>2.54</td><td>3.172 (13)</td><td>122</td></tr><tr><td>C16—H16A···Cg1</td><td>0.98</td><td>2.93</td><td>3.701 (8)</td><td>136</td></tr></tbody></table>

Symmetry codes: (i) $x+1/2, -y+3/2, -z+1$; (ii) $-x+1, -y+2, -z+1$; (iii) $-x+1, -y+1, -z+1$; (iv) $x, -y+3/2, z+1/2$; (v) $-x+1/2, -y+1, z+1/2$; (vi) $-x+1/2, -y+2, z+1/2$.
Selected geometric parameters (Å, °)

<table><tr><td>Pd1-N1</td><td>2.027 (5)</td></tr><tr><td>Pd1-P1</td><td>2.2455 (18)</td></tr><tr><td>Pd1-S2</td><td>2.3149 (16)</td></tr><tr><td>Pd1-S1</td><td>2.3657 (17)</td></tr><tr><td>P1-C1</td><td>1.825 (6)</td></tr><tr><td>S1-C4</td><td>1.784 (6)</td></tr><tr><td>Pd1-Pd2</td><td>2.8425 (7)</td></tr><tr><td>Pd2-N2</td><td>2.027 (5)</td></tr><tr><td>Pd2-P2</td><td>2.2417 (18)</td></tr><tr><td>Pd2-S1</td><td>2.3184 (16)</td></tr><tr><td>Pd2-S2</td><td>2.3602 (17)</td></tr><tr><td>P2-C17</td><td>1.836 (6)</td></tr><tr><td>S2-C25</td><td>1.774 (7)</td></tr><tr><td>N1-Pd1-P1</td><td>83.86 (15)</td></tr><tr><td>N1-Pd1-S2</td><td>168.93 (15)</td></tr><tr><td>P1-Pd1-S2</td><td>106.75 (6)</td></tr><tr><td>N1-Pd1-S1</td><td>86.49 (15)</td></tr><tr><td>P1-Pd1-S1</td><td>169.03 (6)</td></tr><tr><td>S2-Pd1-S1</td><td>82.64 (6)</td></tr><tr><td>N1-Pd1-Pd2</td><td>117.54 (14)</td></tr><tr><td>P1-Pd1-Pd2</td><td>129.40 (5)</td></tr><tr><td>S2-Pd1-Pd2</td><td>53.28 (4)</td></tr><tr><td>S1-Pd1-Pd2</td><td>51.89 (4)</td></tr><tr><td>Pd2-S1-Pd1</td><td>74.71 (5)</td></tr><tr><td>Pd1-S2-Pd2</td><td>74.88 (5)</td></tr></table>