[1,2-Bis(diphenyl­phosphino)-1,2-dicarba-closo-dodeca­borane-κ2P,P′][7,8-bis­(di­phenyl­phosphino)-7,8-dicarba-nido-undeca­borato-κ2P,P′]gold(I)–dichloro­methane–water (2/1/1)

Ioppolo, J.A.; Clegg, J.K.; Rendina, L.M.

doi:10.1107/S1600536809014937

metal-organic compounds

CRYSTALLOGRAPHIC
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ISSN: 2056-9890

Volume 65| Part 5| May 2009| Pages m603-m604

doi:10.1107/S1600536809014937

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[1,2-Bis(diphenylphosphino)-1,2-dicarba-closo-dodecaborane-κ²P,P′][7,8-bis(diphenylphosphino)-7,8-dicarba-nido-undecaborato-κ²P,P′]gold(I)–dichloromethane–water (2/1/1)

Joseph A. Ioppolo,^a Jack K. Clegg ^b and Louis M. Rendina ^a ^*

^aSchool of Chemistry, F11, The University of Sydney, New South Wales 2006, Australia, and ^bCentre for Heavy Metals Research, School of Chemistry, F11, The University of Sydney, New South Wales 2006, Australia
^*Correspondence e-mail: rendina@chem.usyd.edu.au

(Received 17 April 2009; accepted 22 April 2009; online 30 April 2009)

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 , 1994 ; Al-Baker et al., 1985 ). 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 , 1996 ). A non-solvated crystal structure of the title compound has been reported previously (Crespo et al., 1997 ). 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 ; Ioppolo et al., 2007a ,b ). 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,b). Boron-containing ligands and their respective complexes are of interest for potential application in boron neutron capture therapy (BNCT) (Crossley et al., 2005 , 2007 ; Todd et al., 2005 ; Ioppolo et al., 2007a,b; Ching et al., 2007 ). For the synthesis of the precursor gold compound, see: Uson et al. (1989 ).

Experimental

Crystal data

[Au(C₂₆H₃₀B₁₀P₂)(C₂₆H₃₀B₉P₂)]·0.5CH₂Cl₂·0.5H₂O
M_r = 1262.71
Triclinic, $[P \overline 1]$
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 ) 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[F² > 2σ(F²)] = 0.044
wR(F²) = 0.094
S = 1.06
20684 reflections
1397 parameters
77 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 1.47 e Å⁻³
Δρ_min = −1.00 e Å⁻³

Table 1
Selected bond angles (°)

P3—Au1—P2	119.51 (5)
P3—Au1—P1	131.67 (5)
P2—Au1—P1	86.45 (5)
P3—Au1—P4	89.19 (5)
P2—Au1—P4	131.50 (5)
P1—Au1—P4	103.15 (5)
P6—Au2—P7	119.47 (5)
P6—Au2—P8	131.52 (5)
P7—Au2—P8	88.03 (5)
P6—Au2—P5	84.82 (5)
P7—Au2—P5	136.50 (5)
P8—Au2—P5	102.13 (6)

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

Supporting information

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

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

checkCIF report

Comment top

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.

Related literature top

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, 1994; Al-Baker et al., 1985). 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, 1996). A non-solvated crystal structure of the title compound has been reported previously (Crespo et al., 1997). 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; Ioppolo et al., 2007a,b). 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,b). Boron-containing ligands and their respective complexes are of interest for potential application in boron neutron capture therapy (BNCT) (Crossley et al., 2005, 2007; Todd et al., 2005; Ioppolo et al., 2007a,b; Ching et al., 2007). For the synthesis of the precursor gold compound, see: Uson et al. (1989).

Experimental top

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.

Computing details top

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

Figures top

	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.

[1,2-Bis(diphenylphosphino)-1,2-dicarba-closo-dodecaborane- κ²P,P'][7,8-bis(diphenylphosphino)-7,8-dicarba-nido- undecaborato-κ²P,P']gold(I)–dichloromethane– water (2/1/1) top

Crystal data top

[Au(C₂₆H₃₀B₁₀P₂)(C₂₆H₃₀B₉P₂)]·0.5CH₂Cl₂·0.5H₂O	Z = 4
M_r = 1262.71	F(000) = 2528
Triclinic, P1	D_x = 1.427 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 13.2043 (6) Å	Cell parameters from 5169 reflections
b = 20.1424 (9) Å	θ = 3.0–22.5°
c = 23.5721 (11) Å	µ = 2.69 mm⁻¹
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 top

Bruker APEXII FR591 diffractometer	20684 independent reflections
Radiation source: rotating anode	14971 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.106
ω and ϕ scans	θ_max = 25.0°, θ_min = 1.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	h = −15→15
T_min = 0.767, T_max = 0.948	k = −23→23
157624 measured reflections	l = −28→28

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.044	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.094	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ²(F_o²) + (0.0344P)² + 11.0634P] where P = (F_o² + 2F_c²)/3
20684 reflections	(Δ/σ)_max = 0.001
1397 parameters	Δρ_max = 1.47 e Å⁻³
77 restraints	Δρ_min = −1.00 e Å⁻³

Crystal data top

[Au(C₂₆H₃₀B₁₀P₂)(C₂₆H₃₀B₉P₂)]·0.5CH₂Cl₂·0.5H₂O	γ = 105.839 (2)°
M_r = 1262.71	V = 5879.3 (5) Å³
Triclinic, P1	Z = 4
a = 13.2043 (6) Å	Mo Kα radiation
b = 20.1424 (9) Å	µ = 2.69 mm⁻¹
c = 23.5721 (11) Å	T = 150 K
α = 102.131 (3)°	0.10 × 0.10 × 0.02 mm
β = 90.849 (3)°

Data collection top

Bruker APEXII FR591 diffractometer	20684 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	14971 reflections with I > 2σ(I)
T_min = 0.767, T_max = 0.948	R_int = 0.106
157624 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.044	77 restraints
wR(F²) = 0.094	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ²(F_o²) + (0.0344P)² + 11.0634P] where P = (F_o² + 2F_c²)/3
20684 reflections	Δρ_max = 1.47 e Å⁻³
1397 parameters	Δρ_min = −1.00 e Å⁻³

Special details top

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) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
C1	0.1097 (4)	0.8335 (3)	0.0588 (2)	0.0191 (12)
C2	0.1375 (4)	0.9003 (3)	0.0470 (3)	0.0256 (13)
H2	0.1433	0.9053	0.0079	0.031*
C3	0.1570 (5)	0.9601 (3)	0.0921 (3)	0.0323 (15)
H3	0.1770	1.0058	0.0838	0.039*
C4	0.1477 (5)	0.9533 (3)	0.1488 (3)	0.0336 (15)
H4	0.1606	0.9944	0.1794	0.040*
C5	0.1197 (4)	0.8874 (4)	0.1612 (3)	0.0329 (16)
H5	0.1129	0.8829	0.2004	0.039*
C6	0.1014 (4)	0.8278 (3)	0.1169 (3)	0.0280 (14)
H6	0.0829	0.7824	0.1259	0.034*
C7	0.1386 (4)	0.6922 (3)	0.0252 (2)	0.0221 (13)
C8	0.2220 (4)	0.7112 (3)	0.0671 (3)	0.0276 (14)
H8	0.2504	0.7596	0.0862	0.033*
C9	0.2647 (5)	0.6608 (3)	0.0816 (3)	0.0354 (16)
H9	0.3214	0.6746	0.1109	0.042*
C10	0.2253 (5)	0.5905 (3)	0.0538 (3)	0.0378 (17)
H10	0.2557	0.5561	0.0631	0.045*
C11	0.1404 (5)	0.5701 (3)	0.0117 (3)	0.0397 (17)
H11	0.1121	0.5219	−0.0076	0.048*
C12	0.0984 (5)	0.6210 (3)	−0.0013 (3)	0.0320 (15)
H12	0.0399	0.6069	−0.0293	0.038*
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	−0.0930	0.5322	−0.1047	0.037*
C17	−0.0428 (6)	0.4637 (4)	−0.1666 (3)	0.0467 (19)
H17	−0.0686	0.4238	−0.1500	0.056*
C18	0.0081 (6)	0.4563 (4)	−0.2166 (3)	0.0469 (19)
H18	0.0170	0.4117	−0.2347	0.056*
C19	0.0467 (5)	0.5149 (4)	−0.2403 (3)	0.0431 (17)
H19	0.0829	0.5104	−0.2748	0.052*
C20	0.0329 (5)	0.5794 (3)	−0.2144 (3)	0.0321 (15)
H20	0.0604	0.6191	−0.2309	0.039*
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	−0.0756	0.7986	−0.1560	0.047*
C23	−0.1670 (6)	0.7807 (5)	−0.2296 (4)	0.057 (2)
H23	−0.1705	0.8279	−0.2253	0.068*
C24	−0.2166 (7)	0.7297 (6)	−0.2766 (4)	0.081 (3)
H24	−0.2562	0.7415	−0.3051	0.097*
C25	−0.2105 (7)	0.6613 (6)	−0.2838 (4)	0.079 (3)
H25	−0.2415	0.6268	−0.3181	0.095*
C26	−0.1577 (5)	0.6431 (4)	−0.2399 (3)	0.0490 (19)
H26	−0.1573	0.5954	−0.2432	0.059*
C27	0.3423 (4)	0.6619 (3)	−0.1153 (2)	0.0239 (13)
C28	0.2528 (5)	0.6040 (3)	−0.1205 (3)	0.0334 (15)
H28	0.1848	0.6113	−0.1175	0.040*
C29	0.2634 (5)	0.5360 (4)	−0.1300 (3)	0.050 (2)
H29	0.2027	0.4968	−0.1325	0.060*
C30	0.3622 (6)	0.5248 (4)	−0.1358 (3)	0.0465 (19)
H30	0.3693	0.4782	−0.1428	0.056*
C31	0.4507 (5)	0.5827 (4)	−0.1315 (3)	0.0412 (17)
H31	0.5184	0.5753	−0.1363	0.049*
C32	0.4412 (5)	0.6503 (3)	−0.1202 (3)	0.0298 (14)
H32	0.5026	0.6895	−0.1158	0.036*
C33	0.3867 (4)	0.7909 (3)	−0.0243 (2)	0.0210 (13)
C34	0.4573 (4)	0.7648 (3)	0.0028 (3)	0.0274 (14)
H34	0.4729	0.7228	−0.0168	0.033*
C35	0.5044 (5)	0.7989 (3)	0.0574 (3)	0.0299 (14)
H35	0.5535	0.7810	0.0750	0.036*
C36	0.4808 (4)	0.8594 (3)	0.0871 (3)	0.0296 (14)
H36	0.5139	0.8830	0.1248	0.035*
C37	0.4100 (4)	0.8848 (3)	0.0620 (3)	0.0311 (15)
H37	0.3929	0.9257	0.0826	0.037*
C38	0.3631 (4)	0.8512 (3)	0.0068 (3)	0.0272 (14)
H38	0.3140	0.8695	−0.0103	0.033*
C39	0.3949 (4)	0.8013 (3)	−0.1451 (3)	0.0245 (13)
C40	0.3374 (4)	0.8589 (3)	−0.1681 (3)	0.0257 (14)
C41	0.2055 (4)	0.9455 (3)	−0.0994 (2)	0.0199 (12)
C42	0.1073 (5)	0.9581 (3)	−0.0936 (3)	0.0319 (15)
H42	0.0470	0.9255	−0.1161	0.038*
C43	0.0970 (5)	1.0174 (4)	−0.0555 (3)	0.0415 (18)
H43	0.0297	1.0260	−0.0528	0.050*
C44	0.1825 (5)	1.0645 (3)	−0.0212 (3)	0.0392 (17)
H44	0.1742	1.1044	0.0061	0.047*
C45	0.2798 (5)	1.0529 (3)	−0.0268 (3)	0.0372 (16)
H45	0.3396	1.0860	−0.0041	0.045*
C46	0.2922 (4)	0.9938 (3)	−0.0651 (3)	0.0284 (14)
H46	0.3600	0.9861	−0.0680	0.034*
C47	0.1366 (4)	0.8565 (3)	−0.2141 (3)	0.0288 (14)
C48	0.1377 (6)	0.9187 (4)	−0.2319 (3)	0.0448 (18)
H48	0.1677	0.9634	−0.2063	0.054*
C49	0.0949 (7)	0.9147 (5)	−0.2867 (3)	0.062 (2)
H49	0.0935	0.9569	−0.2983	0.074*
C50	0.0543 (7)	0.8503 (5)	−0.3248 (3)	0.066 (2)
H50	0.0275	0.8481	−0.3629	0.080*
C51	0.0526 (6)	0.7886 (4)	−0.3074 (3)	0.051 (2)
H51	0.0233	0.7440	−0.3333	0.061*
C52	0.0933 (5)	0.7918 (3)	−0.2527 (3)	0.0340 (15)
H52	0.0919	0.7492	−0.2410	0.041*
C58A	0.3300 (5)	0.4932 (5)	0.6977 (4)	0.0417 (13)	0.65
H58A	0.2662	0.4764	0.7150	0.050*	0.65
C53A	0.3750 (7)	0.4455 (3)	0.6634 (4)	0.0417 (13)	0.65
C55A	0.4684 (6)	0.4701 (3)	0.6381 (3)	0.0417 (13)	0.65
H55A	0.4992	0.4375	0.6146	0.050*	0.65
C56A	0.5167 (5)	0.5424 (3)	0.6472 (3)	0.0417 (13)	0.65
H56A	0.5805	0.5592	0.6300	0.050*	0.65
C57A	0.4717 (5)	0.5901 (3)	0.6816 (3)	0.0417 (13)	0.65
H57A	0.5047	0.6396	0.6878	0.050*	0.65
C54A	0.3783 (6)	0.5655 (4)	0.7068 (4)	0.0417 (13)	0.65
H54A	0.3475	0.5981	0.7303	0.050*	0.65
C53B	0.3764 (13)	0.4424 (8)	0.6679 (11)	0.080 (4)	0.35
C58B	0.3352 (10)	0.4964 (11)	0.6951 (12)	0.080 (4)	0.35
H58B	0.2612	0.4874	0.6980	0.096*	0.35
C55B	0.4022 (13)	0.5636 (10)	0.7181 (10)	0.080 (4)	0.35
H55B	0.3740	0.6005	0.7366	0.096*	0.35
C54B	0.5105 (12)	0.5768 (7)	0.7138 (8)	0.080 (4)	0.35
H54B	0.5562	0.6227	0.7295	0.096*	0.35
C56B	0.5517 (10)	0.5228 (8)	0.6866 (9)	0.080 (4)	0.35
H56B	0.6257	0.5318	0.6837	0.096*	0.35
C57B	0.4847 (14)	0.4556 (7)	0.6637 (9)	0.080 (4)	0.35
H57B	0.5129	0.4187	0.6451	0.096*	0.35
C59	0.2188 (4)	0.3317 (3)	0.7009 (3)	0.0281 (14)
C60	0.1181 (6)	0.2851 (4)	0.6858 (3)	0.0483 (19)
H60	0.0930	0.2672	0.6460	0.058*
C61	0.0541 (6)	0.2648 (4)	0.7297 (4)	0.058 (2)
H61	−0.0147	0.2330	0.7197	0.070*
C62	0.0915 (5)	0.2912 (4)	0.7878 (3)	0.0427 (18)
H62	0.0504	0.2753	0.8176	0.051*
C63	0.1865 (5)	0.3395 (4)	0.8014 (3)	0.0436 (18)
H63	0.2104	0.3599	0.8411	0.052*
C64	0.2500 (5)	0.3597 (3)	0.7580 (3)	0.0376 (16)
H64	0.3167	0.3939	0.7685	0.045*
C65	0.2140 (5)	0.3413 (3)	0.5808 (3)	0.0317 (15)
C66	0.1840 (5)	0.2670 (3)	0.5331 (2)	0.0303 (15)
C67	0.2875 (5)	0.1684 (3)	0.4721 (3)	0.0306 (15)
C68	0.3782 (5)	0.2068 (4)	0.4515 (3)	0.0429 (18)
H68	0.4260	0.2461	0.4770	0.051*
C69	0.3987 (7)	0.1879 (5)	0.3941 (4)	0.062 (2)
H69	0.4579	0.2159	0.3792	0.074*
C70	0.3321 (8)	0.1274 (5)	0.3581 (4)	0.073 (3)
H70	0.3468	0.1139	0.3187	0.088*
C71	0.2467 (7)	0.0876 (4)	0.3785 (3)	0.059 (2)
H71	0.2024	0.0460	0.3537	0.071*
C72	0.2242 (6)	0.1079 (4)	0.4356 (3)	0.0442 (18)
H72	0.1644	0.0798	0.4499	0.053*
C73	0.1599 (4)	0.1240 (3)	0.5615 (2)	0.0300 (15)
C74	0.0556 (5)	0.1196 (4)	0.5766 (3)	0.0380 (16)
H74	0.0268	0.1578	0.5761	0.046*
C75	−0.0054 (5)	0.0580 (4)	0.5924 (3)	0.049 (2)
H75	−0.0761	0.0544	0.6018	0.059*
C76	0.0369 (6)	0.0029 (4)	0.5943 (3)	0.057 (2)
H76	−0.0042	−0.0381	0.6058	0.069*
C77	0.1390 (6)	0.0071 (4)	0.5795 (4)	0.061 (2)
H77	0.1676	−0.0311	0.5804	0.073*
C78	0.1997 (5)	0.0666 (4)	0.5633 (3)	0.0441 (18)
H78	0.2697	0.0688	0.5531	0.053*
C79	0.3188 (4)	0.1737 (3)	0.7488 (3)	0.0297 (14)
C80	0.2186 (5)	0.1531 (4)	0.7209 (3)	0.0467 (19)
H80	0.2083	0.1635	0.6841	0.056*
C81	0.1322 (5)	0.1169 (4)	0.7471 (3)	0.050 (2)
H81	0.0631	0.1028	0.7284	0.060*
C82	0.1489 (5)	0.1019 (4)	0.8005 (3)	0.0408 (17)
H82	0.0911	0.0763	0.8180	0.049*
C83	0.2473 (5)	0.1235 (3)	0.8282 (3)	0.0330 (15)
H83	0.2569	0.1142	0.8654	0.040*
C84	0.3332 (5)	0.1588 (3)	0.8031 (3)	0.0308 (15)
H84	0.4017	0.1728	0.8225	0.037*
C85	0.4756 (4)	0.3134 (3)	0.7723 (3)	0.0283 (14)
C86	0.4497 (5)	0.3222 (4)	0.8289 (3)	0.0423 (17)
H86	0.3994	0.2850	0.8407	0.051*
C87	0.4954 (5)	0.3840 (4)	0.8688 (3)	0.0433 (18)
H87	0.4781	0.3881	0.9082	0.052*
C88	0.5638 (5)	0.4386 (4)	0.8536 (3)	0.0365 (16)
H88	0.5976	0.4798	0.8825	0.044*
C89	0.5857 (6)	0.4353 (4)	0.7958 (4)	0.060 (2)
H89	0.6314	0.4749	0.7845	0.071*
C90	0.5389 (5)	0.3720 (4)	0.7542 (3)	0.0488 (19)
H90	0.5502	0.3693	0.7141	0.059*
C91	0.5346 (4)	0.1905 (3)	0.7113 (3)	0.0280 (14)
C92	0.6099 (4)	0.1995 (3)	0.6537 (3)	0.0278 (14)
C93	0.5898 (5)	0.1915 (4)	0.5319 (3)	0.0356 (16)
C94	0.5128 (5)	0.1292 (4)	0.5086 (3)	0.0414 (17)
H94	0.4486	0.1180	0.5269	0.050*
C95	0.5274 (6)	0.0827 (4)	0.4591 (3)	0.055 (2)
H95	0.4747	0.0393	0.4442	0.066*
C96	0.6198 (7)	0.1002 (5)	0.4316 (4)	0.069 (3)
H96	0.6306	0.0688	0.3977	0.083*
C97	0.6961 (7)	0.1629 (5)	0.4534 (4)	0.068 (3)
H97	0.7582	0.1752	0.4336	0.081*
C98	0.6830 (6)	0.2086 (4)	0.5044 (3)	0.051 (2)
H98	0.7371	0.2510	0.5202	0.061*
C99	0.6672 (5)	0.3324 (3)	0.6038 (3)	0.0340 (16)
C100	0.7553 (5)	0.3659 (4)	0.6419 (3)	0.051 (2)
H100	0.7718	0.3444	0.6716	0.061*
C101	0.8203 (6)	0.4314 (4)	0.6366 (4)	0.064 (2)
H101	0.8814	0.4539	0.6627	0.077*
C102	0.7983 (6)	0.4630 (4)	0.5956 (4)	0.062 (2)
H102	0.8439	0.5074	0.5926	0.074*
C103	0.7088 (6)	0.4314 (4)	0.5573 (3)	0.053 (2)
H103	0.6927	0.4539	0.5282	0.063*
C104	0.6433 (5)	0.3663 (4)	0.5624 (3)	0.0442 (18)
H104	0.5811	0.3448	0.5370	0.053*
O1	0.5000	0.5000	0.5000	0.124 (4)*
O2	0.4605 (13)	0.6157 (9)	0.5794 (7)	0.127 (6)*	0.50
C105	0.1611 (7)	0.6054 (5)	0.5840 (4)	0.080 (3)
H10A	0.1858	0.5627	0.5721	0.096*
H10B	0.1228	0.6108	0.5496	0.096*
P1	0.08514 (10)	0.75599 (7)	−0.00144 (6)	0.0181 (3)
P2	−0.03011 (11)	0.67667 (8)	−0.13385 (6)	0.0206 (3)
P3	0.20151 (11)	0.85853 (8)	−0.14488 (7)	0.0217 (3)
P4	0.31718 (11)	0.74770 (8)	−0.09602 (6)	0.0202 (3)
P5	0.30666 (12)	0.35056 (9)	0.64326 (7)	0.0291 (4)
P6	0.25284 (12)	0.20160 (9)	0.54478 (7)	0.0267 (4)
P7	0.56905 (12)	0.24710 (9)	0.60042 (7)	0.0291 (4)
P8	0.42192 (12)	0.23123 (9)	0.71552 (7)	0.0279 (4)
Cl1	0.0742 (2)	0.59305 (16)	0.63828 (13)	0.1050 (9)
Cl2	0.2658 (3)	0.6759 (2)	0.60485 (17)	0.1588 (16)
Au1	0.138379 (16)	0.761176 (11)	−0.099659 (9)	0.01778 (6)
Au2	0.393473 (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	−0.2784	0.6991	−0.1191	0.036*
B5	−0.1282 (5)	0.7600 (4)	−0.0392 (3)	0.0240 (15)
H5A	−0.0922	0.8103	−0.0535	0.029*
B6	−0.1378 (5)	0.7569 (4)	0.0350 (3)	0.0272 (16)
H6A	−0.1114	0.8063	0.0701	0.033*
B7	−0.2450 (5)	0.6850 (4)	0.0418 (3)	0.0352 (18)
H7	−0.2877	0.6870	0.0825	0.042*
B8	−0.3084 (5)	0.6458 (4)	−0.0307 (3)	0.0352 (18)
H8A	−0.3959	0.6214	−0.0387	0.042*
B9	−0.2530 (5)	0.7390 (4)	−0.0096 (3)	0.0308 (17)
H9A	−0.3033	0.7763	−0.0034	0.037*
B10	0.5293 (6)	0.8352 (4)	−0.1385 (4)	0.0391 (19)
H10C	0.5824	0.8252	−0.1058	0.047*
B11	0.3682 (6)	0.8648 (4)	−0.2384 (3)	0.038 (2)
H11A	0.3155	0.8744	−0.2716	0.046*
B12	0.4481 (5)	0.8902 (4)	−0.1182 (4)	0.0339 (18)
H12A	0.4470	0.9162	−0.0714	0.041*
B13	0.5539 (6)	0.9185 (4)	−0.1598 (4)	0.044 (2)
H13	0.6239	0.9644	−0.1410	0.053*
B14	0.5660 (6)	0.8421 (4)	−0.2099 (4)	0.043 (2)
H14	0.6445	0.8372	−0.2244	0.052*
B15	0.4638 (6)	0.7674 (4)	−0.1998 (3)	0.0346 (18)
H15	0.4739	0.7128	−0.2074	0.041*
B16	0.3401 (6)	0.7822 (4)	−0.2161 (3)	0.0305 (17)
H16A	0.2675	0.7376	−0.2333	0.037*
B17	0.4483 (6)	0.8078 (4)	−0.2583 (4)	0.042 (2)
H17A	0.4483	0.7795	−0.3046	0.050*
B18	0.5058 (6)	0.9014 (4)	−0.2333 (4)	0.047 (2)
H18A	0.5451	0.9355	−0.2631	0.056*
B19	0.4304 (6)	0.9323 (4)	−0.1773 (3)	0.0381 (19)
H19A	0.4173	0.9860	−0.1696	0.046*
B20	0.5211 (6)	0.1188 (4)	0.6543 (3)	0.0318 (17)
H20A	0.4484	0.0948	0.6237	0.038*
B21	0.5248 (6)	0.1101 (4)	0.7271 (3)	0.0312 (17)
H21	0.4539	0.0781	0.7445	0.037*
B22	0.6095 (5)	0.1903 (4)	0.7701 (3)	0.0303 (17)
H22A	0.5947	0.2121	0.8160	0.036*
B23	0.6606 (6)	0.2467 (5)	0.7241 (4)	0.048 (2)
H23A	0.6789	0.3056	0.7392	0.058*
B24	0.6517 (6)	0.1244 (4)	0.6306 (3)	0.0331 (17)
H24A	0.6652	0.1027	0.5844	0.040*
B25	0.7375 (6)	0.2040 (4)	0.6728 (3)	0.0345 (18)
H25A	0.8075	0.2351	0.6540	0.041*
B26	0.7395 (6)	0.1977 (4)	0.7470 (3)	0.0335 (18)
H26A	0.8121	0.2242	0.7773	0.040*
B27	0.6529 (6)	0.1135 (4)	0.7508 (3)	0.0350 (18)
H27	0.6678	0.0845	0.7843	0.042*
B28	0.5990 (6)	0.0686 (4)	0.6783 (3)	0.0385 (19)
H28A	0.5781	0.0096	0.6635	0.046*
B29	0.7325 (6)	0.1222 (4)	0.6904 (3)	0.0383 (19)
H29A	0.8003	0.0986	0.6841	0.046*
B30	0.2719 (6)	0.3414 (4)	0.5161 (3)	0.0400 (19)
H30A	0.3580	0.3485	0.5107	0.048*
B31	0.1146 (6)	0.3758 (4)	0.5894 (4)	0.0381 (19)
B32	0.1711 (7)	0.2807 (4)	0.4635 (4)	0.044 (2)
H32A	0.1914	0.2494	0.4223	0.053*
B33	0.2236 (7)	0.4129 (4)	0.5491 (4)	0.043 (2)
H33	0.2776	0.4679	0.5639	0.051*
B34	0.0908 (7)	0.3956 (5)	0.5209 (4)	0.051 (2)
H34A	0.0569	0.4400	0.5175	0.062*
B35	0.0073 (7)	0.3171 (5)	0.5363 (4)	0.052 (2)
B36	0.0642 (6)	0.2451 (5)	0.5024 (4)	0.041 (2)
B37	0.0608 (7)	0.3133 (5)	0.4680 (4)	0.048 (2)
H37A	0.0059	0.3027	0.4284	0.058*
B38	0.1902 (7)	0.3735 (5)	0.4750 (4)	0.049 (2)
H38A	0.2214	0.4030	0.4407	0.059*
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*
H31A	0.104 (5)	0.410 (4)	0.631 (3)	0.059*
H31B	0.064 (4)	0.314 (2)	0.574 (2)	0.059*
H35A	−0.079 (3)	0.311 (3)	0.539 (3)	0.059*
H36A	0.022 (5)	0.186 (4)	0.486 (3)	0.059*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.009 (3)	0.020 (3)	0.025 (3)	0.002 (2)	−0.004 (2)	0.002 (3)
C2	0.029 (3)	0.024 (3)	0.025 (3)	0.009 (3)	−0.001 (3)	0.005 (3)
C3	0.031 (3)	0.025 (3)	0.040 (4)	0.010 (3)	−0.001 (3)	0.003 (3)
C4	0.032 (3)	0.033 (4)	0.035 (4)	0.013 (3)	−0.004 (3)	−0.001 (3)
C5	0.022 (3)	0.056 (5)	0.021 (3)	0.015 (3)	0.003 (3)	0.005 (3)
C6	0.022 (3)	0.032 (4)	0.029 (4)	0.005 (3)	0.007 (3)	0.008 (3)
C7	0.021 (3)	0.022 (3)	0.024 (3)	0.004 (2)	0.003 (2)	0.009 (3)
C8	0.020 (3)	0.022 (3)	0.040 (4)	0.001 (3)	−0.004 (3)	0.010 (3)
C9	0.029 (3)	0.033 (4)	0.043 (4)	0.006 (3)	−0.013 (3)	0.013 (3)
C10	0.038 (4)	0.029 (4)	0.054 (5)	0.012 (3)	−0.002 (3)	0.022 (3)
C11	0.048 (4)	0.023 (4)	0.048 (4)	0.013 (3)	−0.015 (3)	0.006 (3)
C12	0.034 (3)	0.033 (4)	0.028 (4)	0.012 (3)	−0.007 (3)	0.002 (3)
C13	0.017 (3)	0.019 (3)	0.020 (3)	0.006 (2)	0.003 (2)	0.002 (2)
C14	0.014 (3)	0.020 (3)	0.030 (3)	0.005 (2)	−0.003 (2)	0.005 (3)
C15	0.022 (3)	0.032 (4)	0.024 (3)	0.006 (3)	−0.008 (3)	−0.004 (3)
C16	0.028 (3)	0.026 (4)	0.035 (4)	0.005 (3)	−0.001 (3)	0.003 (3)
C17	0.052 (4)	0.028 (4)	0.058 (5)	0.010 (3)	−0.004 (4)	0.007 (4)
C18	0.058 (5)	0.030 (4)	0.050 (5)	0.021 (4)	−0.012 (4)	−0.008 (4)
C19	0.045 (4)	0.046 (5)	0.035 (4)	0.018 (4)	−0.002 (3)	−0.004 (4)
C20	0.033 (3)	0.034 (4)	0.027 (4)	0.012 (3)	0.000 (3)	0.001 (3)
C21	0.016 (3)	0.042 (4)	0.027 (4)	0.007 (3)	0.000 (3)	0.007 (3)
C22	0.028 (4)	0.057 (5)	0.042 (4)	0.021 (3)	0.007 (3)	0.016 (4)
C23	0.051 (5)	0.086 (6)	0.055 (5)	0.042 (5)	0.002 (4)	0.035 (5)
C24	0.066 (6)	0.144 (10)	0.057 (6)	0.064 (7)	−0.009 (5)	0.034 (7)
C25	0.066 (6)	0.114 (9)	0.058 (6)	0.044 (6)	−0.033 (5)	0.000 (6)
C26	0.039 (4)	0.056 (5)	0.045 (5)	0.017 (4)	−0.018 (3)	−0.007 (4)
C27	0.030 (3)	0.019 (3)	0.021 (3)	0.007 (3)	−0.002 (3)	0.000 (3)
C28	0.025 (3)	0.022 (3)	0.051 (4)	0.008 (3)	−0.007 (3)	0.003 (3)
C29	0.042 (4)	0.027 (4)	0.078 (6)	0.011 (3)	−0.019 (4)	0.004 (4)
C30	0.058 (5)	0.033 (4)	0.051 (5)	0.025 (4)	−0.023 (4)	−0.002 (3)
C31	0.038 (4)	0.043 (4)	0.041 (4)	0.022 (3)	−0.009 (3)	−0.006 (3)
C32	0.029 (3)	0.030 (4)	0.028 (4)	0.015 (3)	−0.007 (3)	−0.006 (3)
C33	0.018 (3)	0.020 (3)	0.026 (3)	0.005 (2)	0.005 (2)	0.008 (3)
C34	0.025 (3)	0.027 (3)	0.028 (4)	0.009 (3)	0.006 (3)	0.001 (3)
C35	0.030 (3)	0.034 (4)	0.028 (4)	0.011 (3)	−0.001 (3)	0.010 (3)
C36	0.023 (3)	0.034 (4)	0.024 (3)	−0.001 (3)	−0.001 (3)	0.002 (3)
C37	0.028 (3)	0.023 (3)	0.034 (4)	0.003 (3)	−0.004 (3)	−0.007 (3)
C38	0.022 (3)	0.027 (3)	0.031 (4)	0.006 (3)	0.005 (3)	0.003 (3)
C39	0.019 (3)	0.025 (3)	0.028 (3)	0.005 (3)	0.006 (3)	0.004 (3)
C40	0.024 (3)	0.028 (3)	0.029 (3)	0.010 (3)	0.010 (3)	0.012 (3)
C41	0.026 (3)	0.014 (3)	0.024 (3)	0.008 (2)	0.007 (3)	0.011 (3)
C42	0.033 (3)	0.027 (4)	0.041 (4)	0.014 (3)	0.010 (3)	0.012 (3)
C43	0.041 (4)	0.046 (4)	0.052 (5)	0.027 (4)	0.018 (4)	0.023 (4)
C44	0.059 (5)	0.024 (4)	0.042 (4)	0.020 (3)	0.023 (4)	0.012 (3)
C45	0.042 (4)	0.025 (4)	0.038 (4)	0.001 (3)	0.005 (3)	0.004 (3)
C46	0.025 (3)	0.022 (3)	0.043 (4)	0.010 (3)	0.013 (3)	0.013 (3)
C47	0.026 (3)	0.042 (4)	0.023 (3)	0.010 (3)	0.006 (3)	0.016 (3)
C48	0.062 (5)	0.041 (4)	0.035 (4)	0.015 (4)	−0.002 (4)	0.014 (3)
C49	0.091 (6)	0.063 (6)	0.042 (5)	0.028 (5)	−0.004 (4)	0.026 (5)
C50	0.095 (7)	0.076 (6)	0.032 (5)	0.025 (5)	−0.010 (4)	0.021 (5)
C51	0.051 (5)	0.058 (5)	0.032 (4)	0.002 (4)	−0.004 (3)	0.003 (4)
C52	0.040 (4)	0.035 (4)	0.028 (4)	0.010 (3)	0.006 (3)	0.010 (3)
C58A	0.047 (3)	0.023 (3)	0.046 (3)	−0.003 (2)	−0.003 (2)	0.006 (2)
C53A	0.047 (3)	0.023 (3)	0.046 (3)	−0.003 (2)	−0.003 (2)	0.006 (2)
C55A	0.047 (3)	0.023 (3)	0.046 (3)	−0.003 (2)	−0.003 (2)	0.006 (2)
C56A	0.047 (3)	0.023 (3)	0.046 (3)	−0.003 (2)	−0.003 (2)	0.006 (2)
C57A	0.047 (3)	0.023 (3)	0.046 (3)	−0.003 (2)	−0.003 (2)	0.006 (2)
C54A	0.047 (3)	0.023 (3)	0.046 (3)	−0.003 (2)	−0.003 (2)	0.006 (2)
C53B	0.042 (6)	0.054 (7)	0.111 (9)	−0.001 (5)	0.017 (6)	−0.035 (6)
C58B	0.042 (6)	0.054 (7)	0.111 (9)	−0.001 (5)	0.017 (6)	−0.035 (6)
C55B	0.042 (6)	0.054 (7)	0.111 (9)	−0.001 (5)	0.017 (6)	−0.035 (6)
C54B	0.042 (6)	0.054 (7)	0.111 (9)	−0.001 (5)	0.017 (6)	−0.035 (6)
C56B	0.042 (6)	0.054 (7)	0.111 (9)	−0.001 (5)	0.017 (6)	−0.035 (6)
C57B	0.042 (6)	0.054 (7)	0.111 (9)	−0.001 (5)	0.017 (6)	−0.035 (6)
C59	0.027 (3)	0.023 (3)	0.030 (4)	0.006 (3)	0.003 (3)	−0.004 (3)
C60	0.050 (4)	0.051 (5)	0.042 (5)	0.015 (4)	0.003 (4)	0.007 (4)
C61	0.049 (5)	0.060 (5)	0.061 (6)	0.005 (4)	0.016 (4)	0.018 (5)
C62	0.048 (4)	0.041 (4)	0.041 (5)	0.009 (4)	0.018 (4)	0.015 (4)
C63	0.052 (4)	0.055 (5)	0.023 (4)	0.015 (4)	0.000 (3)	0.007 (3)
C64	0.037 (4)	0.037 (4)	0.032 (4)	0.003 (3)	−0.007 (3)	0.004 (3)
C65	0.032 (3)	0.025 (3)	0.035 (4)	0.006 (3)	0.000 (3)	0.004 (3)
C66	0.030 (3)	0.034 (4)	0.018 (3)	0.002 (3)	−0.007 (3)	−0.004 (3)
C67	0.040 (4)	0.034 (4)	0.018 (3)	0.011 (3)	0.003 (3)	0.005 (3)
C68	0.044 (4)	0.047 (4)	0.041 (4)	0.012 (4)	0.017 (3)	0.017 (4)
C69	0.077 (6)	0.080 (6)	0.054 (6)	0.044 (5)	0.040 (5)	0.036 (5)
C70	0.112 (8)	0.094 (7)	0.027 (5)	0.054 (7)	0.030 (5)	0.010 (5)
C71	0.073 (6)	0.057 (5)	0.035 (5)	0.016 (4)	0.012 (4)	−0.011 (4)
C72	0.054 (4)	0.046 (5)	0.029 (4)	0.012 (4)	0.011 (3)	0.005 (3)
C73	0.027 (3)	0.038 (4)	0.019 (3)	−0.001 (3)	−0.006 (3)	0.006 (3)
C74	0.035 (4)	0.047 (4)	0.025 (4)	0.003 (3)	−0.001 (3)	0.005 (3)
C75	0.037 (4)	0.067 (5)	0.039 (4)	−0.002 (4)	0.003 (3)	0.025 (4)
C76	0.037 (4)	0.069 (6)	0.062 (5)	−0.010 (4)	−0.008 (4)	0.039 (5)
C77	0.054 (5)	0.054 (5)	0.083 (6)	0.007 (4)	−0.001 (4)	0.049 (5)
C78	0.035 (4)	0.046 (4)	0.059 (5)	0.011 (3)	0.002 (3)	0.028 (4)
C79	0.025 (3)	0.034 (4)	0.029 (4)	0.005 (3)	0.005 (3)	0.009 (3)
C80	0.043 (4)	0.054 (5)	0.037 (4)	−0.002 (4)	0.000 (3)	0.018 (4)
C81	0.037 (4)	0.056 (5)	0.045 (5)	−0.006 (4)	−0.002 (3)	0.009 (4)
C82	0.033 (4)	0.046 (4)	0.039 (4)	−0.002 (3)	0.010 (3)	0.017 (4)
C83	0.035 (4)	0.034 (4)	0.034 (4)	0.014 (3)	0.010 (3)	0.010 (3)
C84	0.028 (3)	0.033 (4)	0.034 (4)	0.009 (3)	−0.003 (3)	0.011 (3)
C85	0.025 (3)	0.032 (4)	0.025 (4)	0.004 (3)	0.002 (3)	0.006 (3)
C86	0.046 (4)	0.032 (4)	0.046 (5)	0.007 (3)	0.013 (4)	0.006 (3)
C87	0.047 (4)	0.035 (4)	0.045 (5)	0.013 (4)	0.009 (4)	0.000 (4)
C88	0.029 (3)	0.034 (4)	0.044 (4)	0.013 (3)	−0.010 (3)	−0.001 (3)
C89	0.038 (4)	0.043 (5)	0.083 (7)	−0.006 (4)	0.007 (4)	0.005 (5)
C90	0.040 (4)	0.048 (5)	0.053 (5)	0.002 (4)	0.006 (4)	0.012 (4)
C91	0.022 (3)	0.033 (4)	0.029 (4)	0.008 (3)	0.002 (3)	0.008 (3)
C92	0.021 (3)	0.029 (3)	0.032 (4)	0.005 (3)	0.005 (3)	0.007 (3)
C93	0.034 (4)	0.040 (4)	0.038 (4)	0.013 (3)	0.008 (3)	0.017 (3)
C94	0.046 (4)	0.052 (5)	0.025 (4)	0.012 (4)	0.007 (3)	0.007 (3)
C95	0.057 (5)	0.056 (5)	0.040 (5)	0.005 (4)	0.000 (4)	−0.002 (4)
C96	0.090 (7)	0.062 (6)	0.047 (5)	0.026 (5)	0.022 (5)	−0.010 (4)
C97	0.059 (5)	0.081 (7)	0.057 (6)	0.018 (5)	0.037 (4)	0.004 (5)
C98	0.055 (5)	0.053 (5)	0.042 (5)	0.015 (4)	0.016 (4)	0.003 (4)
C99	0.032 (3)	0.030 (4)	0.037 (4)	0.004 (3)	0.002 (3)	0.006 (3)
C100	0.044 (4)	0.045 (5)	0.056 (5)	−0.001 (4)	−0.014 (4)	0.015 (4)
C101	0.040 (4)	0.047 (5)	0.098 (7)	−0.008 (4)	−0.022 (4)	0.027 (5)
C102	0.044 (4)	0.045 (5)	0.096 (7)	−0.003 (4)	−0.008 (5)	0.035 (5)
C103	0.048 (4)	0.050 (5)	0.062 (5)	0.006 (4)	0.000 (4)	0.029 (4)
C104	0.033 (4)	0.036 (4)	0.058 (5)	−0.006 (3)	−0.011 (3)	0.021 (4)
C105	0.083 (7)	0.068 (6)	0.078 (7)	0.010 (5)	0.010 (5)	0.009 (5)
P1	0.0160 (7)	0.0188 (8)	0.0196 (8)	0.0043 (6)	0.0006 (6)	0.0056 (6)
P2	0.0175 (7)	0.0210 (8)	0.0211 (8)	0.0034 (6)	−0.0016 (6)	0.0028 (7)
P3	0.0224 (8)	0.0203 (8)	0.0248 (8)	0.0080 (6)	0.0050 (6)	0.0074 (7)
P4	0.0168 (7)	0.0182 (8)	0.0247 (8)	0.0053 (6)	0.0015 (6)	0.0022 (7)
P5	0.0263 (8)	0.0286 (9)	0.0272 (9)	0.0044 (7)	0.0012 (7)	−0.0009 (7)
P6	0.0246 (8)	0.0302 (9)	0.0210 (9)	0.0026 (7)	0.0011 (7)	0.0031 (7)
P7	0.0259 (8)	0.0335 (10)	0.0265 (9)	0.0055 (7)	0.0014 (7)	0.0077 (8)
P8	0.0250 (8)	0.0331 (9)	0.0232 (9)	0.0029 (7)	0.0015 (7)	0.0080 (7)
Cl1	0.130 (2)	0.102 (2)	0.093 (2)	0.0300 (19)	0.0296 (18)	0.0456 (17)
Cl2	0.137 (3)	0.148 (3)	0.142 (3)	−0.047 (3)	−0.008 (2)	0.040 (3)
Au1	0.01483 (11)	0.01812 (12)	0.02088 (13)	0.00437 (9)	0.00106 (9)	0.00583 (10)
Au2	0.02331 (13)	0.02883 (15)	0.02257 (14)	0.00246 (11)	0.00025 (10)	0.00535 (11)
B1	0.022 (4)	0.037 (4)	0.034 (4)	0.003 (3)	0.008 (3)	0.012 (4)
B2	0.022 (4)	0.037 (5)	0.043 (5)	−0.003 (3)	0.010 (3)	0.019 (4)
B3	0.023 (4)	0.025 (4)	0.046 (5)	−0.003 (3)	0.002 (3)	0.003 (4)
B4	0.013 (3)	0.034 (4)	0.039 (4)	0.004 (3)	0.000 (3)	0.003 (4)
B5	0.015 (3)	0.023 (4)	0.035 (4)	0.010 (3)	0.002 (3)	0.003 (3)
B6	0.020 (3)	0.034 (4)	0.027 (4)	0.011 (3)	0.005 (3)	0.002 (3)
B7	0.023 (4)	0.040 (5)	0.040 (5)	0.001 (3)	0.006 (3)	0.016 (4)
B8	0.015 (3)	0.042 (5)	0.042 (5)	−0.002 (3)	0.003 (3)	0.007 (4)
B9	0.019 (3)	0.037 (4)	0.034 (4)	0.008 (3)	0.001 (3)	0.003 (4)
B10	0.025 (4)	0.033 (4)	0.058 (5)	0.009 (3)	0.011 (4)	0.006 (4)
B11	0.057 (5)	0.036 (5)	0.033 (5)	0.021 (4)	0.026 (4)	0.019 (4)
B12	0.028 (4)	0.024 (4)	0.046 (5)	0.005 (3)	0.004 (4)	0.004 (4)
B13	0.028 (4)	0.036 (5)	0.064 (6)	0.004 (4)	0.023 (4)	0.009 (4)
B14	0.038 (4)	0.042 (5)	0.054 (5)	0.013 (4)	0.027 (4)	0.016 (4)
B15	0.034 (4)	0.032 (4)	0.032 (4)	0.004 (3)	0.018 (3)	0.001 (4)
B16	0.037 (4)	0.029 (4)	0.023 (4)	0.007 (3)	0.005 (3)	0.002 (3)
B17	0.052 (5)	0.041 (5)	0.036 (5)	0.017 (4)	0.027 (4)	0.011 (4)
B18	0.050 (5)	0.039 (5)	0.055 (6)	0.010 (4)	0.033 (4)	0.018 (4)
B19	0.043 (4)	0.029 (4)	0.045 (5)	0.004 (4)	0.019 (4)	0.018 (4)
B20	0.034 (4)	0.028 (4)	0.027 (4)	−0.003 (3)	−0.005 (3)	0.007 (3)
B21	0.033 (4)	0.027 (4)	0.031 (4)	0.002 (3)	−0.003 (3)	0.011 (3)
B22	0.032 (4)	0.036 (4)	0.024 (4)	0.009 (3)	−0.002 (3)	0.011 (3)
B23	0.041 (5)	0.045 (5)	0.055 (6)	0.007 (4)	0.002 (4)	0.011 (5)
B24	0.036 (4)	0.035 (4)	0.032 (4)	0.018 (4)	0.006 (3)	0.005 (4)
B25	0.027 (4)	0.035 (4)	0.042 (5)	0.011 (3)	0.005 (3)	0.006 (4)
B26	0.025 (4)	0.036 (4)	0.038 (5)	0.006 (3)	−0.001 (3)	0.008 (4)
B27	0.039 (4)	0.036 (5)	0.034 (4)	0.015 (4)	0.000 (4)	0.010 (4)
B28	0.048 (5)	0.027 (4)	0.039 (5)	0.010 (4)	−0.002 (4)	0.005 (4)
B29	0.035 (4)	0.047 (5)	0.040 (5)	0.022 (4)	0.002 (4)	0.011 (4)
B30	0.042 (5)	0.040 (5)	0.037 (5)	0.008 (4)	0.000 (4)	0.011 (4)
B31	0.036 (4)	0.040 (5)	0.037 (5)	0.017 (4)	−0.006 (4)	−0.002 (4)
B32	0.062 (5)	0.046 (5)	0.030 (5)	0.022 (4)	−0.003 (4)	0.013 (4)
B33	0.050 (5)	0.039 (5)	0.041 (5)	0.014 (4)	−0.005 (4)	0.010 (4)
B34	0.067 (6)	0.056 (6)	0.043 (5)	0.036 (5)	−0.014 (4)	0.012 (4)
B35	0.048 (5)	0.055 (6)	0.052 (6)	0.024 (5)	−0.014 (4)	−0.002 (5)
B36	0.043 (5)	0.043 (5)	0.035 (5)	0.012 (4)	−0.014 (4)	0.002 (4)
B37	0.055 (5)	0.053 (6)	0.033 (5)	0.022 (4)	−0.024 (4)	−0.004 (4)
B38	0.076 (6)	0.051 (6)	0.033 (5)	0.030 (5)	0.005 (4)	0.018 (4)

Bond lengths (Å) top

C1—C2	1.382 (7)	C80—C81	1.405 (9)
C1—C6	1.404 (8)	C80—H80	0.9500
C1—P1	1.827 (6)	C81—C82	1.382 (9)
C2—C3	1.390 (8)	C81—H81	0.9500
C2—H2	0.9500	C82—C83	1.360 (8)
C3—C4	1.374 (9)	C82—H82	0.9500
C3—H3	0.9500	C83—C84	1.378 (8)
C4—C5	1.373 (9)	C83—H83	0.9500
C4—H4	0.9500	C84—H84	0.9500
C5—C6	1.376 (8)	C85—C86	1.370 (9)
C5—H5	0.9500	C85—C90	1.400 (9)
C6—H6	0.9500	C85—P8	1.852 (6)
C7—C8	1.382 (7)	C86—C87	1.371 (9)
C7—C12	1.389 (8)	C86—H86	0.9500
C7—P1	1.833 (6)	C87—C88	1.336 (9)
C8—C9	1.388 (8)	C87—H87	0.9500
C8—H8	0.9500	C88—C89	1.390 (10)
C9—C10	1.380 (9)	C88—H88	0.9500
C9—H9	0.9500	C89—C90	1.413 (10)
C10—C11	1.397 (8)	C89—H89	0.9500
C10—H10	0.9500	C90—H90	0.9500
C11—C12	1.374 (8)	C91—B22	1.693 (9)
C11—H11	0.9500	C91—C92	1.706 (8)
C12—H12	0.9500	C91—B21	1.710 (9)
C13—C14	1.625 (8)	C91—B23	1.719 (10)
C13—B1	1.645 (8)	C91—B20	1.722 (9)
C13—B5	1.719 (8)	C91—P8	1.879 (6)
C13—B6	1.737 (8)	C92—B25	1.711 (9)
C13—P1	1.839 (5)	C92—B20	1.729 (9)
C14—B3	1.621 (8)	C92—B24	1.735 (9)
C14—B4	1.756 (8)	C92—B23	1.751 (11)
C14—B5	1.762 (9)	C92—P7	1.884 (6)
C14—P2	1.851 (6)	C93—C94	1.380 (9)
C15—C20	1.394 (8)	C93—C98	1.392 (9)
C15—C16	1.403 (8)	C93—P7	1.834 (7)
C15—P2	1.830 (6)	C94—C95	1.388 (10)
C16—C17	1.388 (9)	C94—H94	0.9500
C16—H16	0.9500	C95—C96	1.384 (10)
C17—C18	1.365 (10)	C95—H95	0.9500
C17—H17	0.9500	C96—C97	1.375 (11)
C18—C19	1.387 (10)	C96—H96	0.9500
C18—H18	0.9500	C97—C98	1.397 (10)
C19—C20	1.376 (9)	C97—H97	0.9500
C19—H19	0.9500	C98—H98	0.9500
C20—H20	0.9500	C99—C100	1.378 (9)
C21—C22	1.381 (9)	C99—C104	1.383 (9)
C21—C26	1.389 (9)	C99—P7	1.833 (6)
C21—P2	1.827 (6)	C100—C101	1.395 (9)
C22—C23	1.374 (9)	C100—H100	0.9500
C22—H22	0.9500	C101—C102	1.332 (10)
C23—C24	1.358 (12)	C101—H101	0.9500
C23—H23	0.9500	C102—C103	1.390 (10)
C24—C25	1.379 (13)	C102—H102	0.9500
C24—H24	0.9500	C103—C104	1.389 (9)
C25—C26	1.403 (10)	C103—H103	0.9500
C25—H25	0.9500	C104—H104	0.9500
C26—H26	0.9500	C105—Cl2	1.669 (9)
C27—C32	1.389 (8)	C105—Cl1	1.744 (9)
C27—C28	1.398 (8)	C105—H10A	0.9900
C27—P4	1.815 (6)	C105—H10B	0.9900
C28—C29	1.387 (9)	P1—Au1	2.4444 (14)
C28—H28	0.9500	P2—Au1	2.4082 (14)
C29—C30	1.386 (9)	P3—Au1	2.3852 (14)
C29—H29	0.9500	P4—Au1	2.4512 (14)
C30—C31	1.392 (9)	P5—Au2	2.4665 (17)
C30—H30	0.9500	P6—Au2	2.3956 (15)
C31—C32	1.374 (8)	P7—Au2	2.4113 (16)
C31—H31	0.9500	P8—Au2	2.4517 (16)
C32—H32	0.9500	B1—B7	1.780 (10)
C33—C34	1.394 (8)	B1—B6	1.823 (10)
C33—C38	1.396 (8)	B1—B2	1.865 (10)
C33—P4	1.833 (6)	B1—H1	1.20 (7)
C34—C35	1.375 (8)	B1—H3B	1.23 (4)
C34—H34	0.9500	B2—B8	1.760 (11)
C35—C36	1.389 (8)	B2—B7	1.784 (11)
C35—H35	0.9500	B2—B3	1.830 (11)
C36—C37	1.362 (8)	B2—H2A	1.08 (7)
C36—H36	0.9500	B2—H3B	1.11 (4)
C37—C38	1.384 (8)	B3—B8	1.744 (10)
C37—H37	0.9500	B3—B4	1.757 (10)
C38—H38	0.9500	B3—H3A	1.27 (7)
C39—B10	1.710 (9)	B4—B8	1.738 (10)
C39—B12	1.710 (9)	B4—B9	1.753 (10)
C39—C40	1.716 (8)	B4—B5	1.799 (9)
C39—B15	1.721 (9)	B4—H4A	1.1200
C39—B16	1.735 (9)	B5—B6	1.768 (10)
C39—P4	1.875 (6)	B5—B9	1.778 (9)
C40—B19	1.700 (9)	B5—H5A	1.1200
C40—B16	1.722 (9)	B6—B9	1.744 (9)
C40—B11	1.733 (9)	B6—B7	1.764 (9)
C40—B12	1.745 (9)	B6—H6A	1.1200
C40—P3	1.882 (5)	B7—B9	1.809 (10)
C41—C42	1.391 (8)	B7—B8	1.809 (11)
C41—C46	1.395 (8)	B7—H7	1.1200
C41—P3	1.838 (6)	B8—B9	1.776 (10)
C42—C43	1.377 (9)	B8—H8A	1.1200
C42—H42	0.9500	B9—H9A	1.1200
C43—C44	1.376 (9)	B10—B12	1.746 (10)
C43—H43	0.9500	B10—B14	1.781 (11)
C44—C45	1.370 (9)	B10—B15	1.785 (11)
C44—H44	0.9500	B10—B13	1.799 (11)
C45—C46	1.386 (8)	B10—H10C	1.1200
C45—H45	0.9500	B11—B18	1.756 (11)
C46—H46	0.9500	B11—B17	1.763 (11)
C47—C52	1.391 (9)	B11—B19	1.770 (12)
C47—C48	1.398 (9)	B11—B16	1.795 (10)
C47—P3	1.820 (6)	B11—H11A	1.1200
C48—C49	1.381 (9)	B12—B13	1.755 (10)
C48—H48	0.9500	B12—B19	1.817 (11)
C49—C50	1.376 (11)	B12—H12A	1.1200
C49—H49	0.9500	B13—B18	1.765 (12)
C50—C51	1.383 (10)	B13—B14	1.778 (11)
C50—H50	0.9500	B13—B19	1.784 (11)
C51—C52	1.371 (9)	B13—H13	1.1200
C51—H51	0.9500	B14—B18	1.772 (12)
C52—H52	0.9500	B14—B15	1.788 (10)
C58A—C53A	1.3900	B14—B17	1.795 (12)
C58A—C54A	1.3900	B14—H14	1.1200
C58A—H58A	0.9500	B15—B17	1.779 (11)
C53A—C55A	1.3900	B15—B16	1.789 (10)
C53A—P5	1.833 (6)	B15—H15	1.1200
C55A—C56A	1.3900	B16—B17	1.776 (10)
C55A—H55A	0.9500	B16—H16A	1.1200
C56A—C57A	1.3900	B17—B18	1.793 (11)
C56A—H56A	0.9500	B17—H17A	1.1200
C57A—C54A	1.3900	B18—B19	1.776 (11)
C57A—H57A	0.9500	B18—H18A	1.1200
C54A—H54A	0.9500	B19—H19A	1.1200
C53B—C58B	1.3900	B20—B21	1.764 (10)
C53B—C57B	1.3900	B20—B28	1.786 (10)
C53B—P5	1.792 (14)	B20—B24	1.802 (10)
C58B—C55B	1.3900	B20—H20A	1.1200
C58B—H58B	0.9500	B21—B28	1.748 (11)
C55B—C54B	1.3900	B21—B27	1.752 (10)
C55B—H55B	0.9500	B21—B22	1.783 (10)
C54B—C56B	1.3900	B21—H21	1.1200
C54B—H54B	0.9500	B22—B23	1.744 (11)
C56B—C57B	1.3900	B22—B27	1.768 (10)
C56B—H56B	0.9500	B22—B26	1.786 (10)
C57B—H57B	0.9500	B22—H22A	1.1200
C59—C64	1.354 (8)	B23—B26	1.766 (11)
C59—C60	1.393 (9)	B23—B25	1.819 (11)
C59—P5	1.833 (6)	B23—H23A	1.1200
C60—C61	1.403 (10)	B24—B29	1.772 (10)
C60—H60	0.9500	B24—B28	1.773 (10)
C61—C62	1.390 (10)	B24—B25	1.775 (11)
C61—H61	0.9500	B24—H24A	1.1200
C62—C63	1.347 (9)	B25—B29	1.769 (11)
C62—H62	0.9500	B25—B26	1.780 (11)
C63—C64	1.389 (9)	B25—H25A	1.1200
C63—H63	0.9500	B26—B29	1.780 (11)
C64—H64	0.9500	B26—B27	1.788 (10)
C65—C66	1.618 (8)	B26—H26A	1.1200
C65—B31	1.640 (10)	B27—B28	1.790 (11)
C65—B30	1.715 (10)	B27—B29	1.790 (11)
C65—B33	1.735 (10)	B27—H27	1.1200
C65—P5	1.846 (6)	B28—B29	1.781 (11)
C66—B36	1.636 (9)	B28—H28A	1.1200
C66—B32	1.736 (9)	B29—H29A	1.1200
C66—B30	1.752 (10)	B30—B33	1.770 (12)
C66—P6	1.852 (6)	B30—B38	1.770 (11)
C67—C72	1.380 (9)	B30—B32	1.797 (11)
C67—C68	1.393 (8)	B30—H30A	1.1200
C67—P6	1.817 (6)	B31—B34	1.786 (11)
C68—C69	1.378 (10)	B31—B33	1.812 (12)
C68—H68	0.9500	B31—B35	1.841 (12)
C69—C70	1.391 (12)	B31—H31A	1.10 (7)
C69—H69	0.9500	B31—H31B	1.22 (4)
C70—C71	1.353 (11)	B32—B37	1.750 (11)
C70—H70	0.9500	B32—B36	1.765 (12)
C71—C72	1.383 (9)	B32—B38	1.777 (12)
C71—H71	0.9500	B32—H32A	1.1200
C72—H72	0.9500	B33—B38	1.754 (11)
C73—C78	1.401 (9)	B33—B34	1.781 (11)
C73—C74	1.410 (8)	B33—H33	1.1200
C73—P6	1.826 (6)	B34—B35	1.775 (13)
C74—C75	1.409 (9)	B34—B37	1.794 (12)
C74—H74	0.9500	B34—B38	1.803 (13)
C75—C76	1.380 (10)	B34—H34A	1.1200
C75—H75	0.9500	B35—B37	1.762 (13)
C76—C77	1.383 (10)	B35—B36	1.854 (12)
C76—H76	0.9500	B35—H31B	1.18 (4)
C77—C78	1.378 (9)	B35—H35A	1.12 (4)
C77—H77	0.9500	B36—B37	1.746 (12)
C78—H78	0.9500	B36—H36A	1.14 (7)
C79—C80	1.385 (8)	B37—B38	1.787 (13)
C79—C84	1.394 (8)	B37—H37A	1.1200
C79—P8	1.835 (6)	B38—H38A	1.1200

Experimental details

Crystal data
Chemical formula	[Au(C₂₆H₃₀B₁₀P₂)(C₂₆H₃₀B₉P₂)]·0.5CH₂Cl₂·0.5H₂O
M_r	1262.71
Crystal system, space group	Triclinic, P1
Temperature (K)	150
a, b, c (Å)	13.2043 (6), 20.1424 (9), 23.5721 (11)
α, β, γ (°)	102.131 (3), 90.849 (3), 105.839 (2)
V (Å³)	5879.3 (5)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	2.69
Crystal size (mm)	0.10 × 0.10 × 0.02

Data collection
Diffractometer	Bruker APEXII FR591 diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 2003)
T_min, T_max	0.767, 0.948
No. of measured, independent and observed [I > 2σ(I)] reflections	157624, 20684, 14971
R_int	0.106
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.044, 0.094, 1.06
No. of reflections	20684
No. of parameters	1397
No. of restraints	77
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
	w = 1/[σ²(F_o²) + (0.0344P)² + 11.0634P] where P = (F_o² + 2F_c²)/3
Δρ_max, Δρ_min (e Å⁻³)	1.47, −1.00

Computer programs: APEX (Bruker–Nonius, 2003), SAINT (Bruker–Nonius, 2003), SAINT and XPREP (Bruker–Nonius, 2003), SIR97 (Altomare et al., 1999), SHELXL97 (Sheldrick, 2008), ORTEP-3 (Farrugia, 1997), WinGX32 (Farrugia, 1999), POV-RAY (Cason, 2002) and WebLab ViewerPro (Molecular Simulations, 2000), enCIFer (Allen et al., 2004).

Acknowledgements

We gratefully acknowledge the Australian Research Council for support.

References

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