Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536809014937/tk2431sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536809014937/tk2431Isup2.hkl |
CCDC reference: 731199
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.010 Å
- H-atom completeness 99%
- Disorder in main residue
- R factor = 0.044
- wR factor = 0.094
- Data-to-parameter ratio = 14.8
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O1
Author Response: This alert is associated with is a partially occupied (0.5) water molecule for which the hydrogen atoms could not be located in the refinement (see experimental). |
PLAT773_ALERT_2_A Suspect C-C Bond in CIF: C39 -- C40 .. 1.72 Ang.
Author Response: These are quite normal for 1,2-dicarba-closo-carborane cages. |
PLAT773_ALERT_2_A Suspect C-C Bond in CIF: C91 -- C92 .. 1.71 Ang.
Author Response: These are quite normal for 1,2-dicarba-closo-carborane cages. |
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.26 Ratio PLAT367_ALERT_2_B Long? C(sp?)-C(sp?) Bond C91 - C92 ... 1.71 Ang. PLAT367_ALERT_2_B Long? C(sp?)-C(sp?) Bond C39 - C40 ... 1.72 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O1 .. O2 .. 2.84 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O1 .. O2 .. 2.84 Ang.
Alert level C Value of measurement temperature given = 150.000 Value of melting point given = 0.000 PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.89 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.35 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C89 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for B23 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 10 PLAT367_ALERT_2_C Long? C(sp?)-C(sp?) Bond C65 - C66 ... 1.62 Ang. PLAT367_ALERT_2_C Long? C(sp?)-C(sp?) Bond C13 - C14 ... 1.62 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl2 .. O2 .. 3.14 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 45.00 A 3 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT234_ALERT_4_C Large Hirshfeld Difference C59 -- C60 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C70 -- C71 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C88 -- C89 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference B23 -- B25 .. 0.15 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C105
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C52.5 H62 Au1 B19 Cl1 O0.5 P4 Atom count from the _atom_site data: C52.5 H61 Au1 B19 Cl1 O0.5 P4 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C52.5 H62 Au1 B19 Cl1 O0.5 P4 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 210.00 210.00 0.00 H 248.00 244.00 4.00 Au 4.00 4.00 0.00 B 76.00 76.00 0.00 Cl 4.00 4.00 0.00 O 2.00 2.00 0.00 P 16.00 16.00 0.00 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT unusually Large. 11.06 PLAT301_ALERT_3_G Note Main Residue Disorder .................... 4.00 Perc. PLAT343_ALERT_2_G Check Angle Range in Main Residue for .. C65 PLAT343_ALERT_2_G Check Angle Range in Main Residue for .. C66 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C91 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C92 PLAT343_ALERT_2_G Check Angle Range in Main Residue for .. C13 PLAT343_ALERT_2_G Check Angle Range in Main Residue for .. C14 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C39 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C40 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 77 PLAT302_ALERT_4_G Note Anion/Solvent Disorder .................... 10.00 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 35.10 Deg. B2 -B1 -H3B 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 39.00 Deg. B1 -B2 -H3B 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 39.30 Deg. B35 -B31 -H31B 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 41.00 Deg. B31 -B35 -H31B 1.555 1.555 1.555
3 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 19 ALERT level C = Check and explain 19 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 25 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 10 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
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.
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.
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).
[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 monochromator | 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 |
[Au(C26H30B10P2)(C26H30B9P2)]·0.5CH2Cl2·0.5H2O | γ = 105.839 (2)° |
Mr = 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)° |
Bruker APEXII FR591 diffractometer | 20684 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | 14971 reflections with I > 2σ(I) |
Tmin = 0.767, Tmax = 0.948 | Rint = 0.106 |
157624 measured reflections |
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(Fo2) + (0.0344P)2 + 11.0634P] where P = (Fo2 + 2Fc2)/3 |
20684 reflections | Δρmax = 1.47 e Å−3 |
1397 parameters | 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 |
Experimental details
Crystal data | |
Chemical formula | [Au(C26H30B10P2)(C26H30B9P2)]·0.5CH2Cl2·0.5H2O |
Mr | 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) |
Tmin, Tmax | 0.767, 0.948 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 157624, 20684, 14971 |
Rint | 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(Fo2) + (0.0344P)2 + 11.0634P] where P = (Fo2 + 2Fc2)/3 | |
Δρmax, Δρmin (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).
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.