[1,2-Bis(diphenyl-phosphino)-1,2-dicarba-closo-dodeca-borane-κP,P'][7,8-bis-(di-phenyl-phosphino)-7,8-dicarba-nido-undeca-borato-κP,P']gold(I)-dichloro-methane-water (2/1/1).

The title compound, [Au(C(26)H(30)B(10)P(2))(C(26)H(30)B(9)P(2))]·0.5CH(2)Cl(2)·0.5H(2)O, contains two independent complex mol-ecules in the asymmetric unit. The gold(I) centres display a distorted tetra-hedral geometry. The complex is stablized through weak intra-molecular π-π stacking (Cg⋯Cg = 4.17 Å) and edge-to-face inter-actions (H⋯Cg = 3.21 Å). Adjacent mol-ecules inter-act 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 mol-ecules 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 = 1262.71

Triclinic,

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[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 ▶); 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 ▶).

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

[Au(C26H30B10P2)(C26H30B9P2)]·0.5CH2Cl2·0.5H2O	Z = 4
Mr = 1262.71	F(000) = 2528
Triclinic, P1	Dx = 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

Bruker APEXII FR591 diffractometer	20684 independent reflections
Radiation source: rotating anode	14971 reflections with I > 2σ(I)
graphite	Rint = 0.106
ω and φ scans	θmax = 25.0°, θmin = 1.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	h = −15→15
Tmin = 0.767, Tmax = 0.948	k = −23→23
157624 measured reflections	l = −28→28

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(Fo2) + (0.0344P)2 + 11.0634P] where P = (Fo2 + 2Fc2)/3
20684 reflections	(Δ/σ)max = 0.001
1397 parameters	Δρmax = 1.47 e Å−3
77 restraints	Δρmin = −1.00 e Å−3

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.

	x	y	z	Uiso*/Ueq	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*

	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)

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

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)