In the title compound, [AuI(C
28H
28OP
2)]·H
2O, the 1-(diphenylphosphino)-4-(diphenylphosphinoyl)butane (dppbO) ligand coordinates through the phosphorus donor to give a linear two-coordinate P—Au—I gold(I) complex. Pairs of [AuI(dppbO)] molecules are linked by symmetric tris-water hydrogen-bond interactions. These dimers associate in zigzag fashion through intermolecular Au
Au interactions between mutually perpendicular P—Au—I groups.
Supporting information
CCDC reference: 262231
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.012 Å
- R factor = 0.033
- wR factor = 0.090
- Data-to-parameter ratio = 16.2
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?
PLAT057_ALERT_3_A Correction for Absorption Required RT(exp) ... 2.26
Alert level C
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12
PLAT432_ALERT_2_C Short Inter X...Y Contact C124 .. C124 .. 3.16 Ang.
2 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
2 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
1 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: MSC/AFC7 Diffractometer Control Software (Molecular Structure Corporation,
1999); cell refinement: MSC/AFC7 Diffractometer Control Software; data reduction: TEXSAN for Windows (Molecular Structure Corporation, 1997–2001); program(s) used to solve structure: TEXSAN for Windows; program(s) used to refine structure: TEXSAN for Windows and SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: TEXSAN for Windows and PLATON (Spek, 1980–2001).
[1-(diphenylphosphino)-4-(diphenylphosphinoyl)butane-
κP1]idodgold(I)
monohydrate
top
Crystal data top
[AuI(C28H28OP2)]·H2O | F(000) = 3008 |
Mr = 784.33 | Dx = 1.845 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -C 2yc | Cell parameters from 25 reflections |
a = 34.57 (2) Å | θ = 12.6–14.3° |
b = 14.686 (7) Å | µ = 6.44 mm−1 |
c = 11.740 (4) Å | T = 295 K |
β = 108.67 (4)° | Prism, colorless |
V = 5647 (5) Å3 | 0.40 × 0.20 × 0.10 mm |
Z = 8 | |
Data collection top
Rigaku AFC-7R diffractometer | 3672 reflections with I > 2σ(I) |
Radiation source: Rigaku rotating anode | Rint = 0.023 |
Graphite monochromator | θmax = 25.0°, θmin = 2.5° |
ω scans | h = −18→41 |
Absorption correction: ψ scan (North et al., 1968) | k = −17→7 |
Tmin = 0.170, Tmax = 0.525 | l = −13→13 |
5863 measured reflections | 3 standard reflections every 150 reflections |
4984 independent reflections | intensity decay: 0.5% |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.033 | H-atom parameters constrained |
wR(F2) = 0.090 | w = 1/[Σ2(Fo2) + (0.0368P)2 + 13.2508P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.001 |
4984 reflections | Δρmax = 1.06 e Å−3 |
308 parameters | Δρmin = −0.86 e Å−3 |
0 restraints | Extinction correction: shelxl97, FC*=KFC[1+0.001XFC2Λ3/SIN(2Θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00008 (2) |
Special details top
Experimental. The scan width was (0.95 + 0.30tanθ)° with an ω scan speed of 16° per minute
(up to 4 scans to achieve I/σ(I) > 10). Stationary background counts were
recorded at each end of the scan, and the scan time:background time ratio was
2:1. |
Geometry. Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All e.s.d.'s are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles |
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 >
2σ(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 | Uiso*/Ueq | |
Au1 | 0.03730 (1) | 0.71419 (2) | 0.38085 (2) | 0.0573 (1) | |
I1 | −0.01595 (2) | 0.81537 (4) | 0.43075 (4) | 0.0685 (2) | |
P1 | 0.08742 (6) | 0.62119 (12) | 0.36391 (15) | 0.0538 (6) | |
P2 | 0.17936 (6) | 0.91522 (12) | 0.07247 (17) | 0.0584 (6) | |
O2 | 0.20721 (16) | 0.8474 (3) | 0.0430 (5) | 0.082 (2) | |
C11 | 0.1116 (2) | 0.6590 (5) | 0.2562 (6) | 0.065 (3) | |
C12 | 0.1312 (2) | 0.7529 (5) | 0.2815 (6) | 0.062 (3) | |
C21 | 0.1632 (2) | 0.8801 (5) | 0.1966 (7) | 0.067 (3) | |
C22 | 0.1446 (2) | 0.7863 (5) | 0.1789 (7) | 0.068 (3) | |
C111 | 0.12841 (19) | 0.6046 (4) | 0.5036 (5) | 0.051 (2) | |
C112 | 0.1262 (2) | 0.6450 (5) | 0.6078 (6) | 0.060 (2) | |
C113 | 0.1565 (3) | 0.6287 (6) | 0.7163 (7) | 0.074 (3) | |
C114 | 0.1886 (2) | 0.5726 (6) | 0.7220 (7) | 0.072 (3) | |
C115 | 0.1908 (2) | 0.5315 (6) | 0.6182 (7) | 0.074 (3) | |
C116 | 0.1612 (2) | 0.5470 (5) | 0.5099 (6) | 0.069 (3) | |
C121 | 0.0698 (2) | 0.5081 (5) | 0.3118 (5) | 0.053 (2) | |
C122 | 0.0440 (2) | 0.4988 (5) | 0.1918 (6) | 0.065 (3) | |
C123 | 0.0308 (2) | 0.4128 (6) | 0.1481 (7) | 0.075 (3) | |
C124 | 0.0415 (3) | 0.3374 (6) | 0.2208 (8) | 0.077 (3) | |
C125 | 0.0655 (3) | 0.3469 (5) | 0.3383 (7) | 0.074 (3) | |
C126 | 0.0795 (2) | 0.4316 (5) | 0.3856 (6) | 0.068 (3) | |
C211 | 0.1331 (2) | 0.9313 (4) | −0.0524 (6) | 0.057 (3) | |
C212 | 0.1249 (3) | 0.8749 (5) | −0.1506 (7) | 0.073 (3) | |
C213 | 0.0903 (4) | 0.8857 (6) | −0.2473 (8) | 0.094 (4) | |
C214 | 0.0639 (3) | 0.9537 (7) | −0.2482 (9) | 0.098 (4) | |
C215 | 0.0707 (3) | 1.0100 (7) | −0.1517 (9) | 0.105 (4) | |
C216 | 0.1060 (3) | 1.0003 (6) | −0.0541 (7) | 0.086 (3) | |
C221 | 0.2025 (2) | 1.0255 (5) | 0.1081 (6) | 0.059 (2) | |
C222 | 0.2285 (2) | 1.0535 (5) | 0.0462 (7) | 0.072 (3) | |
C223 | 0.2478 (3) | 1.1364 (6) | 0.0721 (9) | 0.091 (4) | |
C224 | 0.2414 (3) | 1.1924 (6) | 0.1590 (10) | 0.095 (4) | |
C225 | 0.2167 (3) | 1.1642 (6) | 0.2208 (9) | 0.093 (4) | |
C226 | 0.1973 (3) | 1.0803 (6) | 0.1975 (8) | 0.081 (3) | |
O1 | 0.2854 (2) | 0.8383 (4) | 0.0047 (6) | 0.104 (3) | |
H11A | 0.13220 | 0.61630 | 0.25630 | 0.0790* | |
H11B | 0.09150 | 0.66040 | 0.17910 | 0.0790* | |
H12A | 0.11200 | 0.79480 | 0.29430 | 0.0750* | |
H12B | 0.15440 | 0.74990 | 0.35230 | 0.0750* | |
H21A | 0.16430 | 0.74470 | 0.16830 | 0.0810* | |
H21B | 0.12140 | 0.78710 | 0.10840 | 0.0810* | |
H22A | 0.18630 | 0.88010 | 0.26760 | 0.0810* | |
H22B | 0.14360 | 0.92230 | 0.20560 | 0.0810* | |
H112 | 0.10400 | 0.68410 | 0.60450 | 0.0720* | |
H113 | 0.15460 | 0.65640 | 0.78730 | 0.0890* | |
H114 | 0.20920 | 0.56150 | 0.79660 | 0.0860* | |
H115 | 0.21300 | 0.49230 | 0.62150 | 0.0880* | |
H116 | 0.16290 | 0.51850 | 0.43910 | 0.0820* | |
H122 | 0.03570 | 0.55070 | 0.14190 | 0.0770* | |
H123 | 0.01410 | 0.40580 | 0.06700 | 0.0890* | |
H124 | 0.03230 | 0.27860 | 0.18950 | 0.0910* | |
H125 | 0.07260 | 0.29450 | 0.38790 | 0.0890* | |
H126 | 0.09550 | 0.43760 | 0.46770 | 0.0810* | |
H212 | 0.14350 | 0.82760 | −0.15140 | 0.0880* | |
H213 | 0.08490 | 0.84530 | −0.31380 | 0.1130* | |
H214 | 0.04050 | 0.96220 | −0.31660 | 0.1170* | |
H215 | 0.05130 | 1.05540 | −0.15110 | 0.1260* | |
H216 | 0.11150 | 1.04120 | 0.01190 | 0.1030* | |
H222 | 0.23280 | 1.01550 | −0.01420 | 0.0860* | |
H223 | 0.26580 | 1.15500 | 0.02940 | 0.1090* | |
H224 | 0.25450 | 1.25000 | 0.17410 | 0.1140* | |
H225 | 0.21300 | 1.20180 | 0.28150 | 0.1130* | |
H226 | 0.18040 | 1.06070 | 0.24250 | 0.0970* | |
H1A | 0.26110 | 0.84090 | 0.01650 | 0.1210* | |
H1B | 0.28800 | 0.77870 | −0.01060 | 0.1210* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Au1 | 0.0583 (2) | 0.0559 (2) | 0.0600 (2) | 0.0061 (1) | 0.0220 (1) | 0.0058 (1) |
I1 | 0.0677 (3) | 0.0710 (3) | 0.0670 (3) | 0.0161 (2) | 0.0217 (2) | 0.0017 (2) |
P1 | 0.0584 (11) | 0.0557 (10) | 0.0527 (9) | 0.0047 (8) | 0.0255 (8) | 0.0063 (8) |
P2 | 0.0590 (11) | 0.0507 (10) | 0.0765 (12) | 0.0079 (8) | 0.0370 (10) | 0.0063 (9) |
O2 | 0.071 (4) | 0.063 (3) | 0.129 (5) | 0.017 (3) | 0.054 (3) | 0.007 (3) |
C11 | 0.072 (5) | 0.067 (5) | 0.070 (4) | 0.000 (4) | 0.041 (4) | 0.011 (4) |
C12 | 0.064 (5) | 0.067 (4) | 0.059 (4) | 0.002 (4) | 0.025 (3) | 0.013 (4) |
C21 | 0.062 (5) | 0.073 (5) | 0.075 (5) | 0.003 (4) | 0.033 (4) | 0.012 (4) |
C22 | 0.070 (5) | 0.068 (5) | 0.074 (5) | −0.007 (4) | 0.036 (4) | 0.015 (4) |
C111 | 0.047 (4) | 0.058 (4) | 0.054 (4) | 0.001 (3) | 0.024 (3) | −0.001 (3) |
C112 | 0.048 (4) | 0.063 (4) | 0.068 (4) | 0.002 (3) | 0.018 (3) | −0.007 (3) |
C113 | 0.075 (6) | 0.083 (6) | 0.062 (4) | 0.004 (5) | 0.019 (4) | 0.002 (4) |
C114 | 0.061 (5) | 0.080 (5) | 0.066 (5) | 0.004 (4) | 0.007 (4) | 0.007 (4) |
C115 | 0.058 (5) | 0.083 (6) | 0.082 (5) | 0.019 (4) | 0.025 (4) | 0.007 (4) |
C116 | 0.063 (5) | 0.084 (5) | 0.064 (4) | 0.009 (4) | 0.027 (4) | −0.005 (4) |
C121 | 0.050 (4) | 0.059 (4) | 0.053 (4) | 0.005 (3) | 0.022 (3) | 0.000 (3) |
C122 | 0.066 (5) | 0.076 (5) | 0.051 (4) | 0.011 (4) | 0.018 (3) | 0.005 (3) |
C123 | 0.064 (5) | 0.093 (6) | 0.068 (5) | −0.002 (4) | 0.023 (4) | −0.014 (4) |
C124 | 0.071 (5) | 0.070 (5) | 0.098 (6) | −0.003 (4) | 0.040 (5) | −0.017 (5) |
C125 | 0.077 (6) | 0.064 (5) | 0.086 (5) | 0.006 (4) | 0.032 (5) | 0.009 (4) |
C126 | 0.075 (5) | 0.070 (5) | 0.059 (4) | −0.003 (4) | 0.023 (4) | 0.002 (4) |
C211 | 0.067 (5) | 0.049 (4) | 0.065 (4) | −0.006 (3) | 0.037 (4) | 0.007 (3) |
C212 | 0.090 (6) | 0.061 (5) | 0.077 (5) | −0.010 (4) | 0.039 (5) | −0.005 (4) |
C213 | 0.134 (9) | 0.066 (6) | 0.086 (6) | −0.029 (6) | 0.042 (6) | −0.015 (5) |
C214 | 0.104 (8) | 0.085 (7) | 0.094 (7) | −0.007 (6) | 0.017 (6) | 0.007 (6) |
C215 | 0.116 (8) | 0.087 (7) | 0.108 (7) | 0.044 (6) | 0.031 (7) | 0.006 (6) |
C216 | 0.099 (7) | 0.080 (6) | 0.070 (5) | 0.029 (5) | 0.016 (5) | −0.007 (4) |
C221 | 0.047 (4) | 0.058 (4) | 0.074 (4) | 0.001 (3) | 0.022 (3) | 0.008 (3) |
C222 | 0.073 (5) | 0.067 (5) | 0.081 (5) | 0.006 (4) | 0.033 (4) | 0.014 (4) |
C223 | 0.089 (7) | 0.073 (6) | 0.124 (7) | −0.011 (5) | 0.052 (6) | 0.016 (5) |
C224 | 0.084 (7) | 0.064 (5) | 0.123 (8) | −0.019 (5) | 0.013 (6) | 0.005 (5) |
C225 | 0.096 (7) | 0.070 (6) | 0.112 (7) | −0.014 (5) | 0.030 (6) | −0.013 (5) |
C226 | 0.087 (6) | 0.078 (5) | 0.090 (6) | 0.001 (5) | 0.046 (5) | −0.004 (5) |
O1 | 0.104 (5) | 0.095 (4) | 0.119 (5) | −0.012 (4) | 0.046 (4) | −0.020 (4) |
Geometric parameters (Å, º) top
Au1—I1 | 2.5750 (16) | C125—C126 | 1.385 (11) |
Au1—P1 | 2.264 (2) | C211—C212 | 1.373 (10) |
P1—C11 | 1.812 (7) | C211—C216 | 1.376 (12) |
P1—C111 | 1.808 (6) | C212—C213 | 1.369 (14) |
P1—C121 | 1.807 (7) | C112—H112 | 0.9493 |
P2—O2 | 1.501 (6) | C213—C214 | 1.351 (16) |
P2—C21 | 1.795 (8) | C113—H113 | 0.9485 |
P2—C211 | 1.806 (7) | C114—H114 | 0.9494 |
P2—C221 | 1.795 (8) | C214—C215 | 1.361 (14) |
O1—H1B | 0.9038 | C115—H115 | 0.9502 |
O1—H1A | 0.8949 | C215—C216 | 1.388 (14) |
C11—C12 | 1.523 (10) | C116—H116 | 0.9491 |
C12—C22 | 1.504 (10) | C221—C222 | 1.387 (10) |
C21—C22 | 1.506 (10) | C221—C226 | 1.379 (12) |
C111—C116 | 1.397 (10) | C222—C223 | 1.375 (12) |
C11—H11A | 0.9486 | C122—H122 | 0.9481 |
C111—C112 | 1.384 (9) | C123—H123 | 0.9479 |
C11—H11B | 0.9486 | C223—C224 | 1.382 (14) |
C12—H12B | 0.9536 | C124—H124 | 0.9524 |
C12—H12A | 0.9517 | C224—C225 | 1.350 (15) |
C112—C113 | 1.387 (11) | C125—H125 | 0.9487 |
C113—C114 | 1.366 (13) | C225—C226 | 1.388 (13) |
C114—C115 | 1.384 (11) | C126—H126 | 0.9494 |
C115—C116 | 1.372 (10) | C212—H212 | 0.9487 |
C121—C126 | 1.393 (10) | C213—H213 | 0.9503 |
C21—H22A | 0.9520 | C214—H214 | 0.9481 |
C21—H22B | 0.9488 | C215—H215 | 0.9473 |
C121—C122 | 1.412 (9) | C216—H216 | 0.9503 |
C22—H21B | 0.9505 | C222—H222 | 0.9507 |
C122—C123 | 1.384 (11) | C223—H223 | 0.9554 |
C22—H21A | 0.9523 | C224—H224 | 0.9490 |
C123—C124 | 1.375 (12) | C225—H225 | 0.9421 |
C124—C125 | 1.370 (12) | C226—H226 | 0.9492 |
| | | |
Au1···C123i | 3.718 (8) | C211···H21B | 2.9497 |
Au1···C124i | 4.019 (9) | C212···H226iv | 2.7735 |
Au1···C122ii | 4.135 (8) | C213···H124ix | 3.0725 |
Au1···Au1ii | 3.319 (2) | C221···H216 | 2.9917 |
Au1···I1ii | 3.796 (2) | C222···H114vi | 2.8900 |
Au1···H122 | 3.6794 | C226···H22B | 2.9921 |
Au1···H122ii | 3.4312 | H1A···H114vi | 2.5458 |
Au1···H12A | 3.2837 | H1A···O2 | 1.9869 |
Au1···H112 | 2.9206 | H1A···H1Bvii | 2.4281 |
Au1···H123i | 3.1059 | H1B···H1Avii | 2.4281 |
Au1···H124i | 3.6840 | H1B···O2vii | 1.9084 |
Au1···H215iii | 3.4557 | H11A···C116 | 2.9990 |
I1···Au1ii | 3.796 (2) | H11A···H116 | 2.5173 |
I1···H124i | 3.2666 | H11A···H21A | 2.5668 |
I1···H215iii | 3.3706 | H11B···H21B | 2.4019 |
O1···O2 | 2.882 (9) | H11B···C122 | 2.9168 |
O1···C225iv | 3.418 (12) | H11B···H122 | 2.4429 |
O1···C115v | 3.401 (11) | H12A···H22B | 2.5519 |
O1···C114vi | 3.312 (10) | H12A···Au1 | 3.2837 |
O1···O2vii | 2.812 (8) | H12B···C111 | 3.0883 |
O1···C113vi | 3.284 (11) | H12B···H22A | 2.5619 |
O2···O1vii | 2.812 (8) | H21A···O2 | 2.8348 |
O2···O1 | 2.882 (9) | H21A···H11A | 2.5668 |
O1···H114vi | 2.7135 | H21B···H11B | 2.4019 |
O1···H115v | 2.7140 | H21B···C211 | 2.9497 |
O1···H113vi | 2.6511 | H22A···H12B | 2.5619 |
O2···H212 | 2.6317 | H22B···H226 | 2.3632 |
O2···H21A | 2.8348 | H22B···C226 | 2.9921 |
O2···H1Bvii | 1.9084 | H22B···H12A | 2.5519 |
O2···H222 | 2.7764 | H112···C124i | 2.9191 |
O2···H1A | 1.9869 | H112···Au1 | 2.9206 |
C11···H116 | 3.0944 | H112···C123i | 3.0854 |
C11···H122 | 2.9935 | H113···O1vi | 2.6511 |
C112···C123i | 3.581 (11) | H114···O1vi | 2.7135 |
C112···C124i | 3.590 (13) | H114···H1Avi | 2.5458 |
C113···O1vi | 3.284 (11) | H114···C222vi | 2.8900 |
C114···O1vi | 3.312 (10) | H115···O1viii | 2.7140 |
C115···O1viii | 3.401 (11) | H115···H222viii | 2.5932 |
C116···C126 | 3.216 (10) | H116···C121 | 3.0880 |
C21···H226 | 2.7338 | H116···C126 | 3.0292 |
C122···Au1ii | 4.135 (8) | H116···C11 | 3.0944 |
C123···C112ix | 3.581 (11) | H116···H11A | 2.5173 |
C123···Au1ix | 3.718 (8) | H122···H123x | 2.5852 |
C123···C125ii | 3.519 (13) | H122···C11 | 2.9935 |
C123···C124ii | 3.508 (13) | H122···Au1 | 3.6794 |
C124···C123ii | 3.508 (13) | H122···H11B | 2.4429 |
C124···C124ii | 3.156 (15) | H122···Au1ii | 3.4312 |
C124···C112ix | 3.590 (13) | H123···H122x | 2.5852 |
C124···Au1ix | 4.019 (9) | H123···Au1ix | 3.1059 |
C124···C125ii | 3.541 (15) | H124···Au1ix | 3.6840 |
C125···C124ii | 3.541 (15) | H124···H213i | 2.5815 |
C125···C123ii | 3.519 (13) | H124···I1ix | 3.2666 |
C126···C116 | 3.216 (10) | H124···C213i | 3.0725 |
C111···H12B | 3.0883 | H126···C111 | 2.6796 |
C111···H126 | 2.6796 | H126···C116 | 2.6954 |
C212···C226iv | 3.569 (15) | H212···O2 | 2.6317 |
C116···H11A | 2.9990 | H213···H124ix | 2.5815 |
C116···H126 | 2.6954 | H215···Au1iv | 3.4556 |
C121···H116 | 3.0880 | H215···I1iv | 3.3705 |
C122···H11B | 2.9168 | H216···C221 | 2.9917 |
C123···H112ix | 3.0854 | H222···O2 | 2.7764 |
C124···H112ix | 2.9191 | H222···H115v | 2.5932 |
C225···O1iii | 3.418 (12) | H226···C212iii | 2.7735 |
C126···H116 | 3.0292 | H226···C21 | 2.7338 |
C226···C212iii | 3.569 (15) | H226···H22B | 2.3632 |
| | | |
I1—Au1—P1 | 172.26 (6) | P2—C211—C216 | 122.0 (5) |
Au1—P1—C11 | 114.4 (2) | P2—C211—C212 | 119.6 (6) |
Au1—P1—C111 | 113.7 (2) | C111—C112—H112 | 119.74 |
Au1—P1—C121 | 113.6 (3) | C113—C112—H112 | 120.33 |
C11—P1—C111 | 105.8 (3) | C211—C212—C213 | 121.1 (8) |
C11—P1—C121 | 103.1 (3) | C114—C113—H113 | 119.95 |
C111—P1—C121 | 105.3 (3) | C112—C113—H113 | 119.26 |
O2—P2—C21 | 112.7 (3) | C212—C213—C214 | 120.1 (9) |
O2—P2—C211 | 111.5 (3) | C113—C114—H114 | 120.42 |
O2—P2—C221 | 112.4 (3) | C213—C214—C215 | 120.4 (10) |
C21—P2—C211 | 105.8 (3) | C115—C114—H114 | 120.07 |
C21—P2—C221 | 107.5 (3) | C214—C215—C216 | 119.8 (10) |
C211—P2—C221 | 106.5 (3) | C114—C115—H115 | 119.99 |
H1A—O1—H1B | 103.30 | C116—C115—H115 | 119.43 |
P1—C11—C12 | 114.7 (5) | C115—C116—H116 | 120.10 |
C11—C12—C22 | 111.8 (6) | C111—C116—H116 | 119.82 |
P2—C21—C22 | 112.4 (5) | C211—C216—C215 | 120.1 (8) |
C12—C22—C21 | 114.5 (6) | P2—C221—C222 | 117.4 (5) |
P1—C111—C116 | 121.1 (5) | P2—C221—C226 | 123.1 (6) |
C112—C111—C116 | 119.1 (6) | C222—C221—C226 | 119.3 (7) |
C12—C11—H11A | 108.14 | C221—C222—C223 | 119.8 (8) |
C12—C11—H11B | 108.10 | C121—C122—H122 | 120.55 |
H11A—C11—H11B | 109.62 | C123—C122—H122 | 120.38 |
P1—C111—C112 | 119.7 (5) | C222—C223—C224 | 120.6 (9) |
P1—C11—H11B | 108.17 | C122—C123—H123 | 119.58 |
P1—C11—H11A | 108.08 | C124—C123—H123 | 119.52 |
C11—C12—H12A | 109.09 | C223—C224—C225 | 119.5 (9) |
C22—C12—H12B | 108.93 | C123—C124—H124 | 120.04 |
C22—C12—H12A | 108.95 | C125—C124—H124 | 120.03 |
C111—C112—C113 | 119.9 (7) | C224—C225—C226 | 121.0 (9) |
C11—C12—H12B | 109.01 | C124—C125—H125 | 119.31 |
H12A—C12—H12B | 109.07 | C126—C125—H125 | 119.60 |
C112—C113—C114 | 120.8 (7) | C121—C126—H126 | 120.18 |
C113—C114—C115 | 119.5 (7) | C125—C126—H126 | 120.38 |
C114—C115—C116 | 120.6 (7) | C221—C226—C225 | 119.7 (9) |
C111—C116—C115 | 120.1 (6) | C211—C212—H212 | 119.44 |
P2—C21—H22B | 108.76 | C213—C212—H212 | 119.44 |
C22—C21—H22A | 108.79 | C214—C213—H213 | 120.04 |
P2—C21—H22A | 108.60 | C212—C213—H213 | 119.90 |
H22A—C21—H22B | 109.35 | C213—C214—H214 | 119.68 |
C122—C121—C126 | 119.5 (7) | C215—C214—H214 | 119.89 |
P1—C121—C122 | 117.6 (5) | C216—C215—H215 | 120.23 |
P1—C121—C126 | 122.9 (5) | C214—C215—H215 | 119.99 |
C22—C21—H22B | 108.92 | C211—C216—H216 | 119.75 |
C121—C122—C123 | 119.1 (7) | C215—C216—H216 | 120.11 |
H21A—C22—H21B | 109.48 | C223—C222—H222 | 120.27 |
C12—C22—H21A | 108.17 | C221—C222—H222 | 119.94 |
C21—C22—H21A | 108.25 | C222—C223—H223 | 119.25 |
C21—C22—H21B | 108.23 | C224—C223—H223 | 120.14 |
C12—C22—H21B | 108.12 | C225—C224—H224 | 121.26 |
C122—C123—C124 | 120.9 (7) | C223—C224—H224 | 119.25 |
C123—C124—C125 | 119.9 (8) | C224—C225—H225 | 119.27 |
C124—C125—C126 | 121.1 (7) | C226—C225—H225 | 119.71 |
C121—C126—C125 | 119.4 (6) | C221—C226—H226 | 120.00 |
C212—C211—C216 | 118.4 (7) | C225—C226—H226 | 120.29 |
| | | |
Au1—P1—C11—C12 | 58.7 (6) | H112—C112—C113—H113 | 0.84 |
C111—P1—C11—C12 | −67.2 (6) | C111—C112—C113—H113 | −179.57 |
C121—P1—C11—C12 | −177.6 (5) | H112—C112—C113—C114 | −179.94 |
Au1—P1—C111—C112 | 2.1 (6) | C211—C212—C213—C214 | 1.2 (16) |
Au1—P1—C111—C116 | 178.1 (5) | H113—C113—C114—C115 | 179.10 |
C11—P1—C111—C112 | 128.4 (6) | H113—C113—C114—H114 | −0.53 |
C11—P1—C111—C116 | −55.6 (6) | C112—C113—C114—H114 | −179.75 |
C121—P1—C111—C112 | −122.8 (6) | C212—C213—C214—C215 | −2.2 (17) |
C121—P1—C111—C116 | 53.1 (6) | C213—C214—C215—C216 | 3.1 (16) |
Au1—P1—C121—C122 | 68.6 (6) | H114—C114—C115—C116 | 179.98 |
Au1—P1—C121—C126 | −109.2 (6) | H114—C114—C115—H115 | −0.23 |
C11—P1—C121—C122 | −55.7 (6) | C113—C114—C115—H115 | −179.86 |
C11—P1—C121—C126 | 126.4 (6) | C214—C215—C216—C211 | −3.1 (15) |
C111—P1—C121—C122 | −166.4 (6) | H115—C115—C116—H116 | 0.28 |
C111—P1—C121—C126 | 15.8 (7) | C114—C115—C116—H116 | −179.92 |
O2—P2—C21—C22 | −53.4 (6) | H115—C115—C116—C111 | −179.89 |
C211—P2—C21—C22 | 68.7 (6) | P2—C221—C222—C223 | −178.4 (7) |
C221—P2—C21—C22 | −177.9 (5) | P1—C121—C122—H122 | −1.96 |
O2—P2—C211—C212 | 8.9 (7) | C226—C221—C222—C223 | −1.9 (12) |
O2—P2—C211—C216 | −169.4 (6) | P2—C221—C226—C225 | 179.1 (7) |
C21—P2—C211—C212 | −113.9 (7) | C222—C221—C226—C225 | 2.7 (13) |
C21—P2—C211—C216 | 67.8 (7) | C122—C121—C126—H126 | −176.31 |
C221—P2—C211—C212 | 131.8 (6) | C126—C121—C122—H122 | 175.99 |
C221—P2—C211—C216 | −46.4 (7) | P1—C121—C126—H126 | 1.53 |
O2—P2—C221—C222 | 35.1 (7) | C221—C222—C223—C224 | −0.3 (14) |
O2—P2—C221—C226 | −141.3 (7) | H122—C122—C123—H123 | 2.07 |
C21—P2—C221—C222 | 159.8 (6) | H122—C122—C123—C124 | −177.77 |
C21—P2—C221—C226 | −16.6 (8) | C121—C122—C123—H123 | −178.25 |
C211—P2—C221—C222 | −87.3 (6) | H123—C123—C124—C125 | −179.74 |
C211—P2—C221—C226 | 96.4 (7) | H123—C123—C124—H124 | 0.41 |
P1—C11—C12—C22 | −170.8 (5) | C222—C223—C224—C225 | 1.6 (15) |
C11—C12—C22—C21 | 178.4 (6) | C122—C123—C124—H124 | −179.75 |
P2—C21—C22—C12 | 179.0 (5) | C123—C124—C125—H125 | 179.65 |
P2—C211—C212—C213 | −179.4 (8) | C223—C224—C225—C226 | −0.7 (16) |
P1—C111—C112—H112 | −3.75 | H124—C124—C125—C126 | 179.51 |
C116—C111—C112—H112 | −179.81 | H124—C124—C125—H125 | −0.50 |
P1—C111—C116—H116 | 3.45 | C224—C225—C226—C221 | −1.5 (15) |
C112—C111—C116—H116 | 179.45 | C124—C125—C126—H126 | 178.30 |
P2—C211—C216—C215 | −179.7 (7) | H125—C125—C126—C121 | 178.53 |
C212—C211—C216—C215 | 2.0 (13) | H125—C125—C126—H126 | −1.69 |
C216—C211—C212—C213 | −1.1 (13) | | |
Symmetry codes: (i) x, −y+1, z+1/2; (ii) −x, y, −z+1/2; (iii) x, −y+2, z+1/2; (iv) x, −y+2, z−1/2; (v) −x+1/2, y+1/2, −z+1/2; (vi) −x+1/2, −y+3/2, −z+1; (vii) −x+1/2, −y+3/2, −z; (viii) −x+1/2, y−1/2, −z+1/2; (ix) x, −y+1, z−1/2; (x) −x, −y+1, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1A···O2 | 0.89 | 1.99 | 2.882 (9) | 180 |
O1—H1B···O2vii | 0.90 | 1.91 | 2.812 (8) | 179 |
Symmetry code: (vii) −x+1/2, −y+3/2, −z. |