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Acta Crystallogr Sect E Struct Rep Online. 2009 May 1; 65(Pt 5): m603–m604.
Published online 2009 April 30. doi:  10.1107/S1600536809014937
PMCID: PMC2977637

[1,2-Bis(diphenyl­phosphino)-1,2-dicarba-closo-dodeca­borane-κ2 P,P′][7,8-bis­(di­phenyl­phosphino)-7,8-dicarba-nido-undeca­borato-κ2 P,P′]gold(I)–dichloro­methane–water (2/1/1)

Abstract

The title compound, [Au(C26H30B10P2)(C26H30B9P2)]·0.5CH2Cl2·0.5H2O, contains two independent complex mol­ecules in the asymmetric unit. The gold(I) centres display a distorted tetra­hedral geometry. The complex is stablized through weak intra­molecular π–π stacking (Cg(...)Cg = 4.17 Å) and edge-to-face inter­actions (H(...)Cg = 3.21 Å). Adjacent mol­ecules inter­act through C—H(...)π (H(...)Cg = 2.88 Å) and B—H(...)π (H(...)Cg = 3.15 Å) contacts, forming a three-dimensional network, with solvent mol­ecules occupying the cavities. One of the phenyl groups was disordered over two sites with occupancy factors of 0.65 and 0.35.

Related literature

The chelating P-donor ligand 1,2-bis­(diphenyl­phosphino)-1,2-dicarba-closo-carborane has been used to prepare 2-, 3- and 4-coordinate complexes of gold(I) (Crespo et al., 1992 [triangle], 1994 [triangle]; Al-Baker et al., 1985 [triangle]). Coordination of this ligand has often led to deboronation of the closo-carborane cage to afford the corresponding nido-carborane in polar solvents (Teixidor et al., 1995 [triangle], 1996 [triangle]). A non-solvated crystal structure of the title compound has been reported previously (Crespo et al., 1997 [triangle]). Facile deboronation of the carborane cage in polar solvents has also been observed when substituents α to the cage are electron withdrawing (Shaeck & Kahl, 1999 [triangle]; Ioppolo et al., 2007a [triangle],b [triangle]). In contrast, our group has shown that ligands containing the thermodynamically stable 1,12-carborane cluster do not degrade upon complexation to gold(I) (Ioppolo et al., 2007a [triangle],b [triangle]). Boron-containing ligands and their respective complexes are of inter­est for potential application in boron neutron capture therapy (BNCT) (Crossley et al., 2005 [triangle], 2007 [triangle]; Todd et al., 2005 [triangle]; Ioppolo et al., 2007a [triangle],b [triangle]; Ching et al., 2007 [triangle]). For the synthesis of the precursor gold compound, see: Uson et al. (1989 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-65-0m603-scheme1.jpg

Experimental

Crystal data

  • [Au(C26H30B10P2)(C26H30B9P2)]·0.5CH2Cl2·0.5H2O
  • M r = 1262.71
  • Triclinic, An external file that holds a picture, illustration, etc.
Object name is e-65-0m603-efi1.jpg
  • a = 13.2043 (6) Å
  • b = 20.1424 (9) Å
  • c = 23.5721 (11) Å
  • α = 102.131 (3)°
  • β = 90.849 (3)°
  • γ = 105.839 (2)°
  • V = 5879.3 (5) Å3
  • Z = 4
  • Mo Kα radiation
  • μ = 2.69 mm−1
  • T = 150 K
  • 0.10 × 0.10 × 0.02 mm

Data collection

  • Bruker APEXII diffractometer
  • Absorption correction: multi-scan (SADABS; Sheldrick, 2003 [triangle]) T min = 0.767, T max = 0.948
  • 157624 measured reflections
  • 20684 independent reflections
  • 14971 reflections with I > 2σ(I)
  • R int = 0.106

Refinement

  • R[F 2 > 2σ(F 2)] = 0.044
  • wR(F 2) = 0.094
  • S = 1.06
  • 20684 reflections
  • 1397 parameters
  • 77 restraints
  • H atoms treated by a mixture of independent and constrained refinement
  • Δρmax = 1.47 e Å−3
  • Δρmin = −1.00 e Å−3

Data collection: APEX (Bruker, 2003 [triangle]); cell refinement: SAINT (Bruker, 2003 [triangle]); data reduction: SAINT and XPREP (Bruker, 2003 [triangle]); program(s) used to solve structure: SIR97 (Altomare et al., 1999 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: ORTEP-3 (Farrugia, 1997 [triangle]), WinGX32 (Farrugia, 1999 [triangle]), POV-RAY (Cason, 2002 [triangle]) and WebLab ViewerPro (Molecular Simulations, 2000 [triangle]); software used to prepare material for publication: enCIFer (Allen et al., 2004 [triangle]).

Table 1
Selected bond angles (°)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809014937/tk2431sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809014937/tk2431Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

We gratefully acknowledge the Australian Research Council for support.

supplementary crystallographic information

Comment

We are currently investigating a wide variety of boron-containing ligands (Crossley et al., 2005; Todd et al., 2005; Ioppolo et al., 2007a, 2007b; Ching et al., 2007) for application as potential BNCT agents (Crossley et al., 2007). The title compound (I) was synthesized as part of these ongoing investigations. The gold(I) centre is bound to four phosphorus atoms from two ligands (one 1,2-bis(diphenylphosphino)-1,2-dicarba-closo-dodecaborane and one 7,8-bis(diphenylphosphino)-7,8-dicarba-nido-undecaborane) giving an overall neutral charge to each molecule. The metal centre has a distorted tetrahedral geometry (Fig. 1), the distortion arising primarily from the small bite angle of the phosphorus containing ligands of less than 90 °. This arrangement is stabilized by intramolecular edge-to-face and offset face-to-face π-π interactions between the phenyl rings bound to each phosphorus ligand. There are further intermolecular π-π interactions present in the crystal lattice. Adjacent molecules connect via both edge-to-face π-π and phenyl-carborane interactions forming infinite two-dimensional sheets which propagate in the bc-plane. Indicative distances include C70H—B13 (2.86 Å), C102H—B38 (3.28 Å), C30H—C88 (2.88 Å) and C18H—C63 (3.17 Å). A schematic representation of part of one of these sheets is given in Fig. 2. These 2-D sheets interact with adjacent sheets through further BH - π and phenyl-phenyl contacts to form a 3-D motif, a schematic representation of which is shown in Fig. 3. These interactions are indicated by a B35H—C100 distance of 3.15 Å and a C24H—C70 distance of 3.53 Å.

Experimental

The title compound was prepared from [AuCl(SMe2)] by using a modification of a previously reported method (Uson et al., 1989) and identified as the desired product by comparison with literature data (Crespo et al., 1997). Crystals suitable for X-ray diffraction were isolated from a CH2Cl2 solution after several days of slow evaporation.

Refinement

C and B bound-H (except the bridging H present on the nido cages) atoms were included in idealized positions and refined using a riding-model approximation, with C—H = 0.95 - 0.99 Å and B—H = 1.12 Å. The bridging H atoms on the nido cages were located in the difference Fourier map prior and refined with bond length restraints of 1.10 (4) Å. Uiso(H) values were fixed at 1.2Ueq of the parent atoms. One of the phenyl rings is disordered and modelled over two positions with occupancies of 0.65 and 0.35, respectively. Rigid body restraints were employed on these rings to facilitate realistic modelling. The two water molecules are both half occupancy and were modelled isotropically. Despite being in almost ideal positions for hydrogen bonding, their H atoms could not be located in the difference Fourier map, and were not included in the model. The max. and min. electron density peaks were located 0.91 Å and 0.07 Å from the Au2 and C56B atoms, respectively.

Figures

Fig. 1.
ORTEP representation of one of the two crystallographically independent molecules in the asymmetric unit of the structure of (I) shown with 50% probability ellipsoids. Solvent molecules are omitted for clarity.
Fig. 2.
A schematic representation of part of two-dimensional sheets formed by π-π interactions.
Fig. 3.
A schematic representation of the extended crystal packing. Adjacent layers (as shown in Fig 2) are given in alternating colours.

Crystal data

[Au(C26H30B10P2)(C26H30B9P2)]·0.5CH2Cl2·0.5H2OZ = 4
Mr = 1262.71F(000) = 2528
Triclinic, P1Dx = 1.427 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 13.2043 (6) ÅCell parameters from 5169 reflections
b = 20.1424 (9) Åθ = 3.0–22.5°
c = 23.5721 (11) ŵ = 2.69 mm1
α = 102.131 (3)°T = 150 K
β = 90.849 (3)°Plate, colourless
γ = 105.839 (2)°0.10 × 0.10 × 0.02 mm
V = 5879.3 (5) Å3

Data collection

Bruker APEXII FR591 diffractometer20684 independent reflections
Radiation source: rotating anode14971 reflections with I > 2σ(I)
graphiteRint = 0.106
ω and [var phi] scansθmax = 25.0°, θmin = 1.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)h = −15→15
Tmin = 0.767, Tmax = 0.948k = −23→23
157624 measured reflectionsl = −28→28

Refinement

Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.094H atoms treated by a mixture of independent and constrained refinement
S = 1.06w = 1/[σ2(Fo2) + (0.0344P)2 + 11.0634P] where P = (Fo2 + 2Fc2)/3
20684 reflections(Δ/σ)max = 0.001
1397 parametersΔρmax = 1.47 e Å3
77 restraintsΔρmin = −1.00 e Å3

Special details

Experimental. The crystal was coated in Exxon Paratone N hydrocarbon oil and mounted on a thin mohair fibre attached to a copper pin. Upon mounting on the diffractometer, the crystal was quenched to 150(K) under a cold nitrogen gas stream supplied by an Oxford Cryosystems Cryostream and data were collected at this temperature.
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

xyzUiso*/UeqOcc. (<1)
C10.1097 (4)0.8335 (3)0.0588 (2)0.0191 (12)
C20.1375 (4)0.9003 (3)0.0470 (3)0.0256 (13)
H20.14330.90530.00790.031*
C30.1570 (5)0.9601 (3)0.0921 (3)0.0323 (15)
H30.17701.00580.08380.039*
C40.1477 (5)0.9533 (3)0.1488 (3)0.0336 (15)
H40.16060.99440.17940.040*
C50.1197 (4)0.8874 (4)0.1612 (3)0.0329 (16)
H50.11290.88290.20040.039*
C60.1014 (4)0.8278 (3)0.1169 (3)0.0280 (14)
H60.08290.78240.12590.034*
C70.1386 (4)0.6922 (3)0.0252 (2)0.0221 (13)
C80.2220 (4)0.7112 (3)0.0671 (3)0.0276 (14)
H80.25040.75960.08620.033*
C90.2647 (5)0.6608 (3)0.0816 (3)0.0354 (16)
H90.32140.67460.11090.042*
C100.2253 (5)0.5905 (3)0.0538 (3)0.0378 (17)
H100.25570.55610.06310.045*
C110.1404 (5)0.5701 (3)0.0117 (3)0.0397 (17)
H110.11210.5219−0.00760.048*
C120.0984 (5)0.6210 (3)−0.0013 (3)0.0320 (15)
H120.03990.6069−0.02930.038*
C13−0.0583 (4)0.7145 (3)−0.0081 (2)0.0185 (12)
C14−0.1161 (4)0.6758 (3)−0.0725 (2)0.0216 (13)
C15−0.0209 (4)0.5873 (3)−0.1640 (3)0.0282 (14)
C16−0.0579 (4)0.5281 (3)−0.1396 (3)0.0306 (15)
H16−0.09300.5322−0.10470.037*
C17−0.0428 (6)0.4637 (4)−0.1666 (3)0.0467 (19)
H17−0.06860.4238−0.15000.056*
C180.0081 (6)0.4563 (4)−0.2166 (3)0.0469 (19)
H180.01700.4117−0.23470.056*
C190.0467 (5)0.5149 (4)−0.2403 (3)0.0431 (17)
H190.08290.5104−0.27480.052*
C200.0329 (5)0.5794 (3)−0.2144 (3)0.0321 (15)
H200.06040.6191−0.23090.039*
C21−0.1060 (4)0.6944 (3)−0.1915 (3)0.0289 (14)
C22−0.1117 (5)0.7626 (4)−0.1883 (3)0.0395 (17)
H22−0.07560.7986−0.15600.047*
C23−0.1670 (6)0.7807 (5)−0.2296 (4)0.057 (2)
H23−0.17050.8279−0.22530.068*
C24−0.2166 (7)0.7297 (6)−0.2766 (4)0.081 (3)
H24−0.25620.7415−0.30510.097*
C25−0.2105 (7)0.6613 (6)−0.2838 (4)0.079 (3)
H25−0.24150.6268−0.31810.095*
C26−0.1577 (5)0.6431 (4)−0.2399 (3)0.0490 (19)
H26−0.15730.5954−0.24320.059*
C270.3423 (4)0.6619 (3)−0.1153 (2)0.0239 (13)
C280.2528 (5)0.6040 (3)−0.1205 (3)0.0334 (15)
H280.18480.6113−0.11750.040*
C290.2634 (5)0.5360 (4)−0.1300 (3)0.050 (2)
H290.20270.4968−0.13250.060*
C300.3622 (6)0.5248 (4)−0.1358 (3)0.0465 (19)
H300.36930.4782−0.14280.056*
C310.4507 (5)0.5827 (4)−0.1315 (3)0.0412 (17)
H310.51840.5753−0.13630.049*
C320.4412 (5)0.6503 (3)−0.1202 (3)0.0298 (14)
H320.50260.6895−0.11580.036*
C330.3867 (4)0.7909 (3)−0.0243 (2)0.0210 (13)
C340.4573 (4)0.7648 (3)0.0028 (3)0.0274 (14)
H340.47290.7228−0.01680.033*
C350.5044 (5)0.7989 (3)0.0574 (3)0.0299 (14)
H350.55350.78100.07500.036*
C360.4808 (4)0.8594 (3)0.0871 (3)0.0296 (14)
H360.51390.88300.12480.035*
C370.4100 (4)0.8848 (3)0.0620 (3)0.0311 (15)
H370.39290.92570.08260.037*
C380.3631 (4)0.8512 (3)0.0068 (3)0.0272 (14)
H380.31400.8695−0.01030.033*
C390.3949 (4)0.8013 (3)−0.1451 (3)0.0245 (13)
C400.3374 (4)0.8589 (3)−0.1681 (3)0.0257 (14)
C410.2055 (4)0.9455 (3)−0.0994 (2)0.0199 (12)
C420.1073 (5)0.9581 (3)−0.0936 (3)0.0319 (15)
H420.04700.9255−0.11610.038*
C430.0970 (5)1.0174 (4)−0.0555 (3)0.0415 (18)
H430.02971.0260−0.05280.050*
C440.1825 (5)1.0645 (3)−0.0212 (3)0.0392 (17)
H440.17421.10440.00610.047*
C450.2798 (5)1.0529 (3)−0.0268 (3)0.0372 (16)
H450.33961.0860−0.00410.045*
C460.2922 (4)0.9938 (3)−0.0651 (3)0.0284 (14)
H460.36000.9861−0.06800.034*
C470.1366 (4)0.8565 (3)−0.2141 (3)0.0288 (14)
C480.1377 (6)0.9187 (4)−0.2319 (3)0.0448 (18)
H480.16770.9634−0.20630.054*
C490.0949 (7)0.9147 (5)−0.2867 (3)0.062 (2)
H490.09350.9569−0.29830.074*
C500.0543 (7)0.8503 (5)−0.3248 (3)0.066 (2)
H500.02750.8481−0.36290.080*
C510.0526 (6)0.7886 (4)−0.3074 (3)0.051 (2)
H510.02330.7440−0.33330.061*
C520.0933 (5)0.7918 (3)−0.2527 (3)0.0340 (15)
H520.09190.7492−0.24100.041*
C58A0.3300 (5)0.4932 (5)0.6977 (4)0.0417 (13)0.65
H58A0.26620.47640.71500.050*0.65
C53A0.3750 (7)0.4455 (3)0.6634 (4)0.0417 (13)0.65
C55A0.4684 (6)0.4701 (3)0.6381 (3)0.0417 (13)0.65
H55A0.49920.43750.61460.050*0.65
C56A0.5167 (5)0.5424 (3)0.6472 (3)0.0417 (13)0.65
H56A0.58050.55920.63000.050*0.65
C57A0.4717 (5)0.5901 (3)0.6816 (3)0.0417 (13)0.65
H57A0.50470.63960.68780.050*0.65
C54A0.3783 (6)0.5655 (4)0.7068 (4)0.0417 (13)0.65
H54A0.34750.59810.73030.050*0.65
C53B0.3764 (13)0.4424 (8)0.6679 (11)0.080 (4)0.35
C58B0.3352 (10)0.4964 (11)0.6951 (12)0.080 (4)0.35
H58B0.26120.48740.69800.096*0.35
C55B0.4022 (13)0.5636 (10)0.7181 (10)0.080 (4)0.35
H55B0.37400.60050.73660.096*0.35
C54B0.5105 (12)0.5768 (7)0.7138 (8)0.080 (4)0.35
H54B0.55620.62270.72950.096*0.35
C56B0.5517 (10)0.5228 (8)0.6866 (9)0.080 (4)0.35
H56B0.62570.53180.68370.096*0.35
C57B0.4847 (14)0.4556 (7)0.6637 (9)0.080 (4)0.35
H57B0.51290.41870.64510.096*0.35
C590.2188 (4)0.3317 (3)0.7009 (3)0.0281 (14)
C600.1181 (6)0.2851 (4)0.6858 (3)0.0483 (19)
H600.09300.26720.64600.058*
C610.0541 (6)0.2648 (4)0.7297 (4)0.058 (2)
H61−0.01470.23300.71970.070*
C620.0915 (5)0.2912 (4)0.7878 (3)0.0427 (18)
H620.05040.27530.81760.051*
C630.1865 (5)0.3395 (4)0.8014 (3)0.0436 (18)
H630.21040.35990.84110.052*
C640.2500 (5)0.3597 (3)0.7580 (3)0.0376 (16)
H640.31670.39390.76850.045*
C650.2140 (5)0.3413 (3)0.5808 (3)0.0317 (15)
C660.1840 (5)0.2670 (3)0.5331 (2)0.0303 (15)
C670.2875 (5)0.1684 (3)0.4721 (3)0.0306 (15)
C680.3782 (5)0.2068 (4)0.4515 (3)0.0429 (18)
H680.42600.24610.47700.051*
C690.3987 (7)0.1879 (5)0.3941 (4)0.062 (2)
H690.45790.21590.37920.074*
C700.3321 (8)0.1274 (5)0.3581 (4)0.073 (3)
H700.34680.11390.31870.088*
C710.2467 (7)0.0876 (4)0.3785 (3)0.059 (2)
H710.20240.04600.35370.071*
C720.2242 (6)0.1079 (4)0.4356 (3)0.0442 (18)
H720.16440.07980.44990.053*
C730.1599 (4)0.1240 (3)0.5615 (2)0.0300 (15)
C740.0556 (5)0.1196 (4)0.5766 (3)0.0380 (16)
H740.02680.15780.57610.046*
C75−0.0054 (5)0.0580 (4)0.5924 (3)0.049 (2)
H75−0.07610.05440.60180.059*
C760.0369 (6)0.0029 (4)0.5943 (3)0.057 (2)
H76−0.0042−0.03810.60580.069*
C770.1390 (6)0.0071 (4)0.5795 (4)0.061 (2)
H770.1676−0.03110.58040.073*
C780.1997 (5)0.0666 (4)0.5633 (3)0.0441 (18)
H780.26970.06880.55310.053*
C790.3188 (4)0.1737 (3)0.7488 (3)0.0297 (14)
C800.2186 (5)0.1531 (4)0.7209 (3)0.0467 (19)
H800.20830.16350.68410.056*
C810.1322 (5)0.1169 (4)0.7471 (3)0.050 (2)
H810.06310.10280.72840.060*
C820.1489 (5)0.1019 (4)0.8005 (3)0.0408 (17)
H820.09110.07630.81800.049*
C830.2473 (5)0.1235 (3)0.8282 (3)0.0330 (15)
H830.25690.11420.86540.040*
C840.3332 (5)0.1588 (3)0.8031 (3)0.0308 (15)
H840.40170.17280.82250.037*
C850.4756 (4)0.3134 (3)0.7723 (3)0.0283 (14)
C860.4497 (5)0.3222 (4)0.8289 (3)0.0423 (17)
H860.39940.28500.84070.051*
C870.4954 (5)0.3840 (4)0.8688 (3)0.0433 (18)
H870.47810.38810.90820.052*
C880.5638 (5)0.4386 (4)0.8536 (3)0.0365 (16)
H880.59760.47980.88250.044*
C890.5857 (6)0.4353 (4)0.7958 (4)0.060 (2)
H890.63140.47490.78450.071*
C900.5389 (5)0.3720 (4)0.7542 (3)0.0488 (19)
H900.55020.36930.71410.059*
C910.5346 (4)0.1905 (3)0.7113 (3)0.0280 (14)
C920.6099 (4)0.1995 (3)0.6537 (3)0.0278 (14)
C930.5898 (5)0.1915 (4)0.5319 (3)0.0356 (16)
C940.5128 (5)0.1292 (4)0.5086 (3)0.0414 (17)
H940.44860.11800.52690.050*
C950.5274 (6)0.0827 (4)0.4591 (3)0.055 (2)
H950.47470.03930.44420.066*
C960.6198 (7)0.1002 (5)0.4316 (4)0.069 (3)
H960.63060.06880.39770.083*
C970.6961 (7)0.1629 (5)0.4534 (4)0.068 (3)
H970.75820.17520.43360.081*
C980.6830 (6)0.2086 (4)0.5044 (3)0.051 (2)
H980.73710.25100.52020.061*
C990.6672 (5)0.3324 (3)0.6038 (3)0.0340 (16)
C1000.7553 (5)0.3659 (4)0.6419 (3)0.051 (2)
H1000.77180.34440.67160.061*
C1010.8203 (6)0.4314 (4)0.6366 (4)0.064 (2)
H1010.88140.45390.66270.077*
C1020.7983 (6)0.4630 (4)0.5956 (4)0.062 (2)
H1020.84390.50740.59260.074*
C1030.7088 (6)0.4314 (4)0.5573 (3)0.053 (2)
H1030.69270.45390.52820.063*
C1040.6433 (5)0.3663 (4)0.5624 (3)0.0442 (18)
H1040.58110.34480.53700.053*
O10.50000.50000.50000.124 (4)*
O20.4605 (13)0.6157 (9)0.5794 (7)0.127 (6)*0.50
C1050.1611 (7)0.6054 (5)0.5840 (4)0.080 (3)
H10A0.18580.56270.57210.096*
H10B0.12280.61080.54960.096*
P10.08514 (10)0.75599 (7)−0.00144 (6)0.0181 (3)
P2−0.03011 (11)0.67667 (8)−0.13385 (6)0.0206 (3)
P30.20151 (11)0.85853 (8)−0.14488 (7)0.0217 (3)
P40.31718 (11)0.74770 (8)−0.09602 (6)0.0202 (3)
P50.30666 (12)0.35056 (9)0.64326 (7)0.0291 (4)
P60.25284 (12)0.20160 (9)0.54478 (7)0.0267 (4)
P70.56905 (12)0.24710 (9)0.60042 (7)0.0291 (4)
P80.42192 (12)0.23123 (9)0.71552 (7)0.0279 (4)
Cl10.0742 (2)0.59305 (16)0.63828 (13)0.1050 (9)
Cl20.2658 (3)0.6759 (2)0.60485 (17)0.1588 (16)
Au10.138379 (16)0.761176 (11)−0.099659 (9)0.01778 (6)
Au20.393473 (17)0.255209 (12)0.619681 (10)0.02597 (7)
B1−0.1165 (5)0.6728 (4)0.0408 (3)0.0311 (17)
B2−0.2339 (6)0.6018 (4)0.0022 (3)0.0350 (19)
B3−0.2204 (5)0.6106 (4)−0.0732 (4)0.0339 (18)
B4−0.2393 (5)0.6920 (4)−0.0792 (3)0.0297 (17)
H4A−0.27840.6991−0.11910.036*
B5−0.1282 (5)0.7600 (4)−0.0392 (3)0.0240 (15)
H5A−0.09220.8103−0.05350.029*
B6−0.1378 (5)0.7569 (4)0.0350 (3)0.0272 (16)
H6A−0.11140.80630.07010.033*
B7−0.2450 (5)0.6850 (4)0.0418 (3)0.0352 (18)
H7−0.28770.68700.08250.042*
B8−0.3084 (5)0.6458 (4)−0.0307 (3)0.0352 (18)
H8A−0.39590.6214−0.03870.042*
B9−0.2530 (5)0.7390 (4)−0.0096 (3)0.0308 (17)
H9A−0.30330.7763−0.00340.037*
B100.5293 (6)0.8352 (4)−0.1385 (4)0.0391 (19)
H10C0.58240.8252−0.10580.047*
B110.3682 (6)0.8648 (4)−0.2384 (3)0.038 (2)
H11A0.31550.8744−0.27160.046*
B120.4481 (5)0.8902 (4)−0.1182 (4)0.0339 (18)
H12A0.44700.9162−0.07140.041*
B130.5539 (6)0.9185 (4)−0.1598 (4)0.044 (2)
H130.62390.9644−0.14100.053*
B140.5660 (6)0.8421 (4)−0.2099 (4)0.043 (2)
H140.64450.8372−0.22440.052*
B150.4638 (6)0.7674 (4)−0.1998 (3)0.0346 (18)
H150.47390.7128−0.20740.041*
B160.3401 (6)0.7822 (4)−0.2161 (3)0.0305 (17)
H16A0.26750.7376−0.23330.037*
B170.4483 (6)0.8078 (4)−0.2583 (4)0.042 (2)
H17A0.44830.7795−0.30460.050*
B180.5058 (6)0.9014 (4)−0.2333 (4)0.047 (2)
H18A0.54510.9355−0.26310.056*
B190.4304 (6)0.9323 (4)−0.1773 (3)0.0381 (19)
H19A0.41730.9860−0.16960.046*
B200.5211 (6)0.1188 (4)0.6543 (3)0.0318 (17)
H20A0.44840.09480.62370.038*
B210.5248 (6)0.1101 (4)0.7271 (3)0.0312 (17)
H210.45390.07810.74450.037*
B220.6095 (5)0.1903 (4)0.7701 (3)0.0303 (17)
H22A0.59470.21210.81600.036*
B230.6606 (6)0.2467 (5)0.7241 (4)0.048 (2)
H23A0.67890.30560.73920.058*
B240.6517 (6)0.1244 (4)0.6306 (3)0.0331 (17)
H24A0.66520.10270.58440.040*
B250.7375 (6)0.2040 (4)0.6728 (3)0.0345 (18)
H25A0.80750.23510.65400.041*
B260.7395 (6)0.1977 (4)0.7470 (3)0.0335 (18)
H26A0.81210.22420.77730.040*
B270.6529 (6)0.1135 (4)0.7508 (3)0.0350 (18)
H270.66780.08450.78430.042*
B280.5990 (6)0.0686 (4)0.6783 (3)0.0385 (19)
H28A0.57810.00960.66350.046*
B290.7325 (6)0.1222 (4)0.6904 (3)0.0383 (19)
H29A0.80030.09860.68410.046*
B300.2719 (6)0.3414 (4)0.5161 (3)0.0400 (19)
H30A0.35800.34850.51070.048*
B310.1146 (6)0.3758 (4)0.5894 (4)0.0381 (19)
B320.1711 (7)0.2807 (4)0.4635 (4)0.044 (2)
H32A0.19140.24940.42230.053*
B330.2236 (7)0.4129 (4)0.5491 (4)0.043 (2)
H330.27760.46790.56390.051*
B340.0908 (7)0.3956 (5)0.5209 (4)0.051 (2)
H34A0.05690.44000.51750.062*
B350.0073 (7)0.3171 (5)0.5363 (4)0.052 (2)
B360.0642 (6)0.2451 (5)0.5024 (4)0.041 (2)
B370.0608 (7)0.3133 (5)0.4680 (4)0.048 (2)
H37A0.00590.30270.42840.058*
B380.1902 (7)0.3735 (5)0.4750 (4)0.049 (2)
H38A0.22140.40300.44070.059*
H1−0.067 (5)0.668 (3)0.083 (3)0.059*
H2A−0.270 (5)0.554 (4)0.017 (3)0.059*
H3A−0.237 (5)0.562 (4)−0.119 (3)0.059*
H3B−0.146 (3)0.618 (2)0.003 (2)0.059*
H31A0.104 (5)0.410 (4)0.631 (3)0.059*
H31B0.064 (4)0.314 (2)0.574 (2)0.059*
H35A−0.079 (3)0.311 (3)0.539 (3)0.059*
H36A0.022 (5)0.186 (4)0.486 (3)0.059*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
C10.009 (3)0.020 (3)0.025 (3)0.002 (2)−0.004 (2)0.002 (3)
C20.029 (3)0.024 (3)0.025 (3)0.009 (3)−0.001 (3)0.005 (3)
C30.031 (3)0.025 (3)0.040 (4)0.010 (3)−0.001 (3)0.003 (3)
C40.032 (3)0.033 (4)0.035 (4)0.013 (3)−0.004 (3)−0.001 (3)
C50.022 (3)0.056 (5)0.021 (3)0.015 (3)0.003 (3)0.005 (3)
C60.022 (3)0.032 (4)0.029 (4)0.005 (3)0.007 (3)0.008 (3)
C70.021 (3)0.022 (3)0.024 (3)0.004 (2)0.003 (2)0.009 (3)
C80.020 (3)0.022 (3)0.040 (4)0.001 (3)−0.004 (3)0.010 (3)
C90.029 (3)0.033 (4)0.043 (4)0.006 (3)−0.013 (3)0.013 (3)
C100.038 (4)0.029 (4)0.054 (5)0.012 (3)−0.002 (3)0.022 (3)
C110.048 (4)0.023 (4)0.048 (4)0.013 (3)−0.015 (3)0.006 (3)
C120.034 (3)0.033 (4)0.028 (4)0.012 (3)−0.007 (3)0.002 (3)
C130.017 (3)0.019 (3)0.020 (3)0.006 (2)0.003 (2)0.002 (2)
C140.014 (3)0.020 (3)0.030 (3)0.005 (2)−0.003 (2)0.005 (3)
C150.022 (3)0.032 (4)0.024 (3)0.006 (3)−0.008 (3)−0.004 (3)
C160.028 (3)0.026 (4)0.035 (4)0.005 (3)−0.001 (3)0.003 (3)
C170.052 (4)0.028 (4)0.058 (5)0.010 (3)−0.004 (4)0.007 (4)
C180.058 (5)0.030 (4)0.050 (5)0.021 (4)−0.012 (4)−0.008 (4)
C190.045 (4)0.046 (5)0.035 (4)0.018 (4)−0.002 (3)−0.004 (4)
C200.033 (3)0.034 (4)0.027 (4)0.012 (3)0.000 (3)0.001 (3)
C210.016 (3)0.042 (4)0.027 (4)0.007 (3)0.000 (3)0.007 (3)
C220.028 (4)0.057 (5)0.042 (4)0.021 (3)0.007 (3)0.016 (4)
C230.051 (5)0.086 (6)0.055 (5)0.042 (5)0.002 (4)0.035 (5)
C240.066 (6)0.144 (10)0.057 (6)0.064 (7)−0.009 (5)0.034 (7)
C250.066 (6)0.114 (9)0.058 (6)0.044 (6)−0.033 (5)0.000 (6)
C260.039 (4)0.056 (5)0.045 (5)0.017 (4)−0.018 (3)−0.007 (4)
C270.030 (3)0.019 (3)0.021 (3)0.007 (3)−0.002 (3)0.000 (3)
C280.025 (3)0.022 (3)0.051 (4)0.008 (3)−0.007 (3)0.003 (3)
C290.042 (4)0.027 (4)0.078 (6)0.011 (3)−0.019 (4)0.004 (4)
C300.058 (5)0.033 (4)0.051 (5)0.025 (4)−0.023 (4)−0.002 (3)
C310.038 (4)0.043 (4)0.041 (4)0.022 (3)−0.009 (3)−0.006 (3)
C320.029 (3)0.030 (4)0.028 (4)0.015 (3)−0.007 (3)−0.006 (3)
C330.018 (3)0.020 (3)0.026 (3)0.005 (2)0.005 (2)0.008 (3)
C340.025 (3)0.027 (3)0.028 (4)0.009 (3)0.006 (3)0.001 (3)
C350.030 (3)0.034 (4)0.028 (4)0.011 (3)−0.001 (3)0.010 (3)
C360.023 (3)0.034 (4)0.024 (3)−0.001 (3)−0.001 (3)0.002 (3)
C370.028 (3)0.023 (3)0.034 (4)0.003 (3)−0.004 (3)−0.007 (3)
C380.022 (3)0.027 (3)0.031 (4)0.006 (3)0.005 (3)0.003 (3)
C390.019 (3)0.025 (3)0.028 (3)0.005 (3)0.006 (3)0.004 (3)
C400.024 (3)0.028 (3)0.029 (3)0.010 (3)0.010 (3)0.012 (3)
C410.026 (3)0.014 (3)0.024 (3)0.008 (2)0.007 (3)0.011 (3)
C420.033 (3)0.027 (4)0.041 (4)0.014 (3)0.010 (3)0.012 (3)
C430.041 (4)0.046 (4)0.052 (5)0.027 (4)0.018 (4)0.023 (4)
C440.059 (5)0.024 (4)0.042 (4)0.020 (3)0.023 (4)0.012 (3)
C450.042 (4)0.025 (4)0.038 (4)0.001 (3)0.005 (3)0.004 (3)
C460.025 (3)0.022 (3)0.043 (4)0.010 (3)0.013 (3)0.013 (3)
C470.026 (3)0.042 (4)0.023 (3)0.010 (3)0.006 (3)0.016 (3)
C480.062 (5)0.041 (4)0.035 (4)0.015 (4)−0.002 (4)0.014 (3)
C490.091 (6)0.063 (6)0.042 (5)0.028 (5)−0.004 (4)0.026 (5)
C500.095 (7)0.076 (6)0.032 (5)0.025 (5)−0.010 (4)0.021 (5)
C510.051 (5)0.058 (5)0.032 (4)0.002 (4)−0.004 (3)0.003 (4)
C520.040 (4)0.035 (4)0.028 (4)0.010 (3)0.006 (3)0.010 (3)
C58A0.047 (3)0.023 (3)0.046 (3)−0.003 (2)−0.003 (2)0.006 (2)
C53A0.047 (3)0.023 (3)0.046 (3)−0.003 (2)−0.003 (2)0.006 (2)
C55A0.047 (3)0.023 (3)0.046 (3)−0.003 (2)−0.003 (2)0.006 (2)
C56A0.047 (3)0.023 (3)0.046 (3)−0.003 (2)−0.003 (2)0.006 (2)
C57A0.047 (3)0.023 (3)0.046 (3)−0.003 (2)−0.003 (2)0.006 (2)
C54A0.047 (3)0.023 (3)0.046 (3)−0.003 (2)−0.003 (2)0.006 (2)
C53B0.042 (6)0.054 (7)0.111 (9)−0.001 (5)0.017 (6)−0.035 (6)
C58B0.042 (6)0.054 (7)0.111 (9)−0.001 (5)0.017 (6)−0.035 (6)
C55B0.042 (6)0.054 (7)0.111 (9)−0.001 (5)0.017 (6)−0.035 (6)
C54B0.042 (6)0.054 (7)0.111 (9)−0.001 (5)0.017 (6)−0.035 (6)
C56B0.042 (6)0.054 (7)0.111 (9)−0.001 (5)0.017 (6)−0.035 (6)
C57B0.042 (6)0.054 (7)0.111 (9)−0.001 (5)0.017 (6)−0.035 (6)
C590.027 (3)0.023 (3)0.030 (4)0.006 (3)0.003 (3)−0.004 (3)
C600.050 (4)0.051 (5)0.042 (5)0.015 (4)0.003 (4)0.007 (4)
C610.049 (5)0.060 (5)0.061 (6)0.005 (4)0.016 (4)0.018 (5)
C620.048 (4)0.041 (4)0.041 (5)0.009 (4)0.018 (4)0.015 (4)
C630.052 (4)0.055 (5)0.023 (4)0.015 (4)0.000 (3)0.007 (3)
C640.037 (4)0.037 (4)0.032 (4)0.003 (3)−0.007 (3)0.004 (3)
C650.032 (3)0.025 (3)0.035 (4)0.006 (3)0.000 (3)0.004 (3)
C660.030 (3)0.034 (4)0.018 (3)0.002 (3)−0.007 (3)−0.004 (3)
C670.040 (4)0.034 (4)0.018 (3)0.011 (3)0.003 (3)0.005 (3)
C680.044 (4)0.047 (4)0.041 (4)0.012 (4)0.017 (3)0.017 (4)
C690.077 (6)0.080 (6)0.054 (6)0.044 (5)0.040 (5)0.036 (5)
C700.112 (8)0.094 (7)0.027 (5)0.054 (7)0.030 (5)0.010 (5)
C710.073 (6)0.057 (5)0.035 (5)0.016 (4)0.012 (4)−0.011 (4)
C720.054 (4)0.046 (5)0.029 (4)0.012 (4)0.011 (3)0.005 (3)
C730.027 (3)0.038 (4)0.019 (3)−0.001 (3)−0.006 (3)0.006 (3)
C740.035 (4)0.047 (4)0.025 (4)0.003 (3)−0.001 (3)0.005 (3)
C750.037 (4)0.067 (5)0.039 (4)−0.002 (4)0.003 (3)0.025 (4)
C760.037 (4)0.069 (6)0.062 (5)−0.010 (4)−0.008 (4)0.039 (5)
C770.054 (5)0.054 (5)0.083 (6)0.007 (4)−0.001 (4)0.049 (5)
C780.035 (4)0.046 (4)0.059 (5)0.011 (3)0.002 (3)0.028 (4)
C790.025 (3)0.034 (4)0.029 (4)0.005 (3)0.005 (3)0.009 (3)
C800.043 (4)0.054 (5)0.037 (4)−0.002 (4)0.000 (3)0.018 (4)
C810.037 (4)0.056 (5)0.045 (5)−0.006 (4)−0.002 (3)0.009 (4)
C820.033 (4)0.046 (4)0.039 (4)−0.002 (3)0.010 (3)0.017 (4)
C830.035 (4)0.034 (4)0.034 (4)0.014 (3)0.010 (3)0.010 (3)
C840.028 (3)0.033 (4)0.034 (4)0.009 (3)−0.003 (3)0.011 (3)
C850.025 (3)0.032 (4)0.025 (4)0.004 (3)0.002 (3)0.006 (3)
C860.046 (4)0.032 (4)0.046 (5)0.007 (3)0.013 (4)0.006 (3)
C870.047 (4)0.035 (4)0.045 (5)0.013 (4)0.009 (4)0.000 (4)
C880.029 (3)0.034 (4)0.044 (4)0.013 (3)−0.010 (3)−0.001 (3)
C890.038 (4)0.043 (5)0.083 (7)−0.006 (4)0.007 (4)0.005 (5)
C900.040 (4)0.048 (5)0.053 (5)0.002 (4)0.006 (4)0.012 (4)
C910.022 (3)0.033 (4)0.029 (4)0.008 (3)0.002 (3)0.008 (3)
C920.021 (3)0.029 (3)0.032 (4)0.005 (3)0.005 (3)0.007 (3)
C930.034 (4)0.040 (4)0.038 (4)0.013 (3)0.008 (3)0.017 (3)
C940.046 (4)0.052 (5)0.025 (4)0.012 (4)0.007 (3)0.007 (3)
C950.057 (5)0.056 (5)0.040 (5)0.005 (4)0.000 (4)−0.002 (4)
C960.090 (7)0.062 (6)0.047 (5)0.026 (5)0.022 (5)−0.010 (4)
C970.059 (5)0.081 (7)0.057 (6)0.018 (5)0.037 (4)0.004 (5)
C980.055 (5)0.053 (5)0.042 (5)0.015 (4)0.016 (4)0.003 (4)
C990.032 (3)0.030 (4)0.037 (4)0.004 (3)0.002 (3)0.006 (3)
C1000.044 (4)0.045 (5)0.056 (5)−0.001 (4)−0.014 (4)0.015 (4)
C1010.040 (4)0.047 (5)0.098 (7)−0.008 (4)−0.022 (4)0.027 (5)
C1020.044 (4)0.045 (5)0.096 (7)−0.003 (4)−0.008 (5)0.035 (5)
C1030.048 (4)0.050 (5)0.062 (5)0.006 (4)0.000 (4)0.029 (4)
C1040.033 (4)0.036 (4)0.058 (5)−0.006 (3)−0.011 (3)0.021 (4)
C1050.083 (7)0.068 (6)0.078 (7)0.010 (5)0.010 (5)0.009 (5)
P10.0160 (7)0.0188 (8)0.0196 (8)0.0043 (6)0.0006 (6)0.0056 (6)
P20.0175 (7)0.0210 (8)0.0211 (8)0.0034 (6)−0.0016 (6)0.0028 (7)
P30.0224 (8)0.0203 (8)0.0248 (8)0.0080 (6)0.0050 (6)0.0074 (7)
P40.0168 (7)0.0182 (8)0.0247 (8)0.0053 (6)0.0015 (6)0.0022 (7)
P50.0263 (8)0.0286 (9)0.0272 (9)0.0044 (7)0.0012 (7)−0.0009 (7)
P60.0246 (8)0.0302 (9)0.0210 (9)0.0026 (7)0.0011 (7)0.0031 (7)
P70.0259 (8)0.0335 (10)0.0265 (9)0.0055 (7)0.0014 (7)0.0077 (8)
P80.0250 (8)0.0331 (9)0.0232 (9)0.0029 (7)0.0015 (7)0.0080 (7)
Cl10.130 (2)0.102 (2)0.093 (2)0.0300 (19)0.0296 (18)0.0456 (17)
Cl20.137 (3)0.148 (3)0.142 (3)−0.047 (3)−0.008 (2)0.040 (3)
Au10.01483 (11)0.01812 (12)0.02088 (13)0.00437 (9)0.00106 (9)0.00583 (10)
Au20.02331 (13)0.02883 (15)0.02257 (14)0.00246 (11)0.00025 (10)0.00535 (11)
B10.022 (4)0.037 (4)0.034 (4)0.003 (3)0.008 (3)0.012 (4)
B20.022 (4)0.037 (5)0.043 (5)−0.003 (3)0.010 (3)0.019 (4)
B30.023 (4)0.025 (4)0.046 (5)−0.003 (3)0.002 (3)0.003 (4)
B40.013 (3)0.034 (4)0.039 (4)0.004 (3)0.000 (3)0.003 (4)
B50.015 (3)0.023 (4)0.035 (4)0.010 (3)0.002 (3)0.003 (3)
B60.020 (3)0.034 (4)0.027 (4)0.011 (3)0.005 (3)0.002 (3)
B70.023 (4)0.040 (5)0.040 (5)0.001 (3)0.006 (3)0.016 (4)
B80.015 (3)0.042 (5)0.042 (5)−0.002 (3)0.003 (3)0.007 (4)
B90.019 (3)0.037 (4)0.034 (4)0.008 (3)0.001 (3)0.003 (4)
B100.025 (4)0.033 (4)0.058 (5)0.009 (3)0.011 (4)0.006 (4)
B110.057 (5)0.036 (5)0.033 (5)0.021 (4)0.026 (4)0.019 (4)
B120.028 (4)0.024 (4)0.046 (5)0.005 (3)0.004 (4)0.004 (4)
B130.028 (4)0.036 (5)0.064 (6)0.004 (4)0.023 (4)0.009 (4)
B140.038 (4)0.042 (5)0.054 (5)0.013 (4)0.027 (4)0.016 (4)
B150.034 (4)0.032 (4)0.032 (4)0.004 (3)0.018 (3)0.001 (4)
B160.037 (4)0.029 (4)0.023 (4)0.007 (3)0.005 (3)0.002 (3)
B170.052 (5)0.041 (5)0.036 (5)0.017 (4)0.027 (4)0.011 (4)
B180.050 (5)0.039 (5)0.055 (6)0.010 (4)0.033 (4)0.018 (4)
B190.043 (4)0.029 (4)0.045 (5)0.004 (4)0.019 (4)0.018 (4)
B200.034 (4)0.028 (4)0.027 (4)−0.003 (3)−0.005 (3)0.007 (3)
B210.033 (4)0.027 (4)0.031 (4)0.002 (3)−0.003 (3)0.011 (3)
B220.032 (4)0.036 (4)0.024 (4)0.009 (3)−0.002 (3)0.011 (3)
B230.041 (5)0.045 (5)0.055 (6)0.007 (4)0.002 (4)0.011 (5)
B240.036 (4)0.035 (4)0.032 (4)0.018 (4)0.006 (3)0.005 (4)
B250.027 (4)0.035 (4)0.042 (5)0.011 (3)0.005 (3)0.006 (4)
B260.025 (4)0.036 (4)0.038 (5)0.006 (3)−0.001 (3)0.008 (4)
B270.039 (4)0.036 (5)0.034 (4)0.015 (4)0.000 (4)0.010 (4)
B280.048 (5)0.027 (4)0.039 (5)0.010 (4)−0.002 (4)0.005 (4)
B290.035 (4)0.047 (5)0.040 (5)0.022 (4)0.002 (4)0.011 (4)
B300.042 (5)0.040 (5)0.037 (5)0.008 (4)0.000 (4)0.011 (4)
B310.036 (4)0.040 (5)0.037 (5)0.017 (4)−0.006 (4)−0.002 (4)
B320.062 (5)0.046 (5)0.030 (5)0.022 (4)−0.003 (4)0.013 (4)
B330.050 (5)0.039 (5)0.041 (5)0.014 (4)−0.005 (4)0.010 (4)
B340.067 (6)0.056 (6)0.043 (5)0.036 (5)−0.014 (4)0.012 (4)
B350.048 (5)0.055 (6)0.052 (6)0.024 (5)−0.014 (4)−0.002 (5)
B360.043 (5)0.043 (5)0.035 (5)0.012 (4)−0.014 (4)0.002 (4)
B370.055 (5)0.053 (6)0.033 (5)0.022 (4)−0.024 (4)−0.004 (4)
B380.076 (6)0.051 (6)0.033 (5)0.030 (5)0.005 (4)0.018 (4)

Geometric parameters (Å)

C1—C21.382 (7)C80—C811.405 (9)
C1—C61.404 (8)C80—H800.9500
C1—P11.827 (6)C81—C821.382 (9)
C2—C31.390 (8)C81—H810.9500
C2—H20.9500C82—C831.360 (8)
C3—C41.374 (9)C82—H820.9500
C3—H30.9500C83—C841.378 (8)
C4—C51.373 (9)C83—H830.9500
C4—H40.9500C84—H840.9500
C5—C61.376 (8)C85—C861.370 (9)
C5—H50.9500C85—C901.400 (9)
C6—H60.9500C85—P81.852 (6)
C7—C81.382 (7)C86—C871.371 (9)
C7—C121.389 (8)C86—H860.9500
C7—P11.833 (6)C87—C881.336 (9)
C8—C91.388 (8)C87—H870.9500
C8—H80.9500C88—C891.390 (10)
C9—C101.380 (9)C88—H880.9500
C9—H90.9500C89—C901.413 (10)
C10—C111.397 (8)C89—H890.9500
C10—H100.9500C90—H900.9500
C11—C121.374 (8)C91—B221.693 (9)
C11—H110.9500C91—C921.706 (8)
C12—H120.9500C91—B211.710 (9)
C13—C141.625 (8)C91—B231.719 (10)
C13—B11.645 (8)C91—B201.722 (9)
C13—B51.719 (8)C91—P81.879 (6)
C13—B61.737 (8)C92—B251.711 (9)
C13—P11.839 (5)C92—B201.729 (9)
C14—B31.621 (8)C92—B241.735 (9)
C14—B41.756 (8)C92—B231.751 (11)
C14—B51.762 (9)C92—P71.884 (6)
C14—P21.851 (6)C93—C941.380 (9)
C15—C201.394 (8)C93—C981.392 (9)
C15—C161.403 (8)C93—P71.834 (7)
C15—P21.830 (6)C94—C951.388 (10)
C16—C171.388 (9)C94—H940.9500
C16—H160.9500C95—C961.384 (10)
C17—C181.365 (10)C95—H950.9500
C17—H170.9500C96—C971.375 (11)
C18—C191.387 (10)C96—H960.9500
C18—H180.9500C97—C981.397 (10)
C19—C201.376 (9)C97—H970.9500
C19—H190.9500C98—H980.9500
C20—H200.9500C99—C1001.378 (9)
C21—C221.381 (9)C99—C1041.383 (9)
C21—C261.389 (9)C99—P71.833 (6)
C21—P21.827 (6)C100—C1011.395 (9)
C22—C231.374 (9)C100—H1000.9500
C22—H220.9500C101—C1021.332 (10)
C23—C241.358 (12)C101—H1010.9500
C23—H230.9500C102—C1031.390 (10)
C24—C251.379 (13)C102—H1020.9500
C24—H240.9500C103—C1041.389 (9)
C25—C261.403 (10)C103—H1030.9500
C25—H250.9500C104—H1040.9500
C26—H260.9500C105—Cl21.669 (9)
C27—C321.389 (8)C105—Cl11.744 (9)
C27—C281.398 (8)C105—H10A0.9900
C27—P41.815 (6)C105—H10B0.9900
C28—C291.387 (9)P1—Au12.4444 (14)
C28—H280.9500P2—Au12.4082 (14)
C29—C301.386 (9)P3—Au12.3852 (14)
C29—H290.9500P4—Au12.4512 (14)
C30—C311.392 (9)P5—Au22.4665 (17)
C30—H300.9500P6—Au22.3956 (15)
C31—C321.374 (8)P7—Au22.4113 (16)
C31—H310.9500P8—Au22.4517 (16)
C32—H320.9500B1—B71.780 (10)
C33—C341.394 (8)B1—B61.823 (10)
C33—C381.396 (8)B1—B21.865 (10)
C33—P41.833 (6)B1—H11.20 (7)
C34—C351.375 (8)B1—H3B1.23 (4)
C34—H340.9500B2—B81.760 (11)
C35—C361.389 (8)B2—B71.784 (11)
C35—H350.9500B2—B31.830 (11)
C36—C371.362 (8)B2—H2A1.08 (7)
C36—H360.9500B2—H3B1.11 (4)
C37—C381.384 (8)B3—B81.744 (10)
C37—H370.9500B3—B41.757 (10)
C38—H380.9500B3—H3A1.27 (7)
C39—B101.710 (9)B4—B81.738 (10)
C39—B121.710 (9)B4—B91.753 (10)
C39—C401.716 (8)B4—B51.799 (9)
C39—B151.721 (9)B4—H4A1.1200
C39—B161.735 (9)B5—B61.768 (10)
C39—P41.875 (6)B5—B91.778 (9)
C40—B191.700 (9)B5—H5A1.1200
C40—B161.722 (9)B6—B91.744 (9)
C40—B111.733 (9)B6—B71.764 (9)
C40—B121.745 (9)B6—H6A1.1200
C40—P31.882 (5)B7—B91.809 (10)
C41—C421.391 (8)B7—B81.809 (11)
C41—C461.395 (8)B7—H71.1200
C41—P31.838 (6)B8—B91.776 (10)
C42—C431.377 (9)B8—H8A1.1200
C42—H420.9500B9—H9A1.1200
C43—C441.376 (9)B10—B121.746 (10)
C43—H430.9500B10—B141.781 (11)
C44—C451.370 (9)B10—B151.785 (11)
C44—H440.9500B10—B131.799 (11)
C45—C461.386 (8)B10—H10C1.1200
C45—H450.9500B11—B181.756 (11)
C46—H460.9500B11—B171.763 (11)
C47—C521.391 (9)B11—B191.770 (12)
C47—C481.398 (9)B11—B161.795 (10)
C47—P31.820 (6)B11—H11A1.1200
C48—C491.381 (9)B12—B131.755 (10)
C48—H480.9500B12—B191.817 (11)
C49—C501.376 (11)B12—H12A1.1200
C49—H490.9500B13—B181.765 (12)
C50—C511.383 (10)B13—B141.778 (11)
C50—H500.9500B13—B191.784 (11)
C51—C521.371 (9)B13—H131.1200
C51—H510.9500B14—B181.772 (12)
C52—H520.9500B14—B151.788 (10)
C58A—C53A1.3900B14—B171.795 (12)
C58A—C54A1.3900B14—H141.1200
C58A—H58A0.9500B15—B171.779 (11)
C53A—C55A1.3900B15—B161.789 (10)
C53A—P51.833 (6)B15—H151.1200
C55A—C56A1.3900B16—B171.776 (10)
C55A—H55A0.9500B16—H16A1.1200
C56A—C57A1.3900B17—B181.793 (11)
C56A—H56A0.9500B17—H17A1.1200
C57A—C54A1.3900B18—B191.776 (11)
C57A—H57A0.9500B18—H18A1.1200
C54A—H54A0.9500B19—H19A1.1200
C53B—C58B1.3900B20—B211.764 (10)
C53B—C57B1.3900B20—B281.786 (10)
C53B—P51.792 (14)B20—B241.802 (10)
C58B—C55B1.3900B20—H20A1.1200
C58B—H58B0.9500B21—B281.748 (11)
C55B—C54B1.3900B21—B271.752 (10)
C55B—H55B0.9500B21—B221.783 (10)
C54B—C56B1.3900B21—H211.1200
C54B—H54B0.9500B22—B231.744 (11)
C56B—C57B1.3900B22—B271.768 (10)
C56B—H56B0.9500B22—B261.786 (10)
C57B—H57B0.9500B22—H22A1.1200
C59—C641.354 (8)B23—B261.766 (11)
C59—C601.393 (9)B23—B251.819 (11)
C59—P51.833 (6)B23—H23A1.1200
C60—C611.403 (10)B24—B291.772 (10)
C60—H600.9500B24—B281.773 (10)
C61—C621.390 (10)B24—B251.775 (11)
C61—H610.9500B24—H24A1.1200
C62—C631.347 (9)B25—B291.769 (11)
C62—H620.9500B25—B261.780 (11)
C63—C641.389 (9)B25—H25A1.1200
C63—H630.9500B26—B291.780 (11)
C64—H640.9500B26—B271.788 (10)
C65—C661.618 (8)B26—H26A1.1200
C65—B311.640 (10)B27—B281.790 (11)
C65—B301.715 (10)B27—B291.790 (11)
C65—B331.735 (10)B27—H271.1200
C65—P51.846 (6)B28—B291.781 (11)
C66—B361.636 (9)B28—H28A1.1200
C66—B321.736 (9)B29—H29A1.1200
C66—B301.752 (10)B30—B331.770 (12)
C66—P61.852 (6)B30—B381.770 (11)
C67—C721.380 (9)B30—B321.797 (11)
C67—C681.393 (8)B30—H30A1.1200
C67—P61.817 (6)B31—B341.786 (11)
C68—C691.378 (10)B31—B331.812 (12)
C68—H680.9500B31—B351.841 (12)
C69—C701.391 (12)B31—H31A1.10 (7)
C69—H690.9500B31—H31B1.22 (4)
C70—C711.353 (11)B32—B371.750 (11)
C70—H700.9500B32—B361.765 (12)
C71—C721.383 (9)B32—B381.777 (12)
C71—H710.9500B32—H32A1.1200
C72—H720.9500B33—B381.754 (11)
C73—C781.401 (9)B33—B341.781 (11)
C73—C741.410 (8)B33—H331.1200
C73—P61.826 (6)B34—B351.775 (13)
C74—C751.409 (9)B34—B371.794 (12)
C74—H740.9500B34—B381.803 (13)
C75—C761.380 (10)B34—H34A1.1200
C75—H750.9500B35—B371.762 (13)
C76—C771.383 (10)B35—B361.854 (12)
C76—H760.9500B35—H31B1.18 (4)
C77—C781.378 (9)B35—H35A1.12 (4)
C77—H770.9500B36—B371.746 (12)
C78—H780.9500B36—H36A1.14 (7)
C79—C801.385 (8)B37—B381.787 (13)
C79—C841.394 (8)B37—H37A1.1200
C79—P81.835 (6)B38—H38A1.1200

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: TK2431).

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