Buy article online - an online subscription or single-article purchase is required to access this article.
The Au atom in the title complex, [(
c-C
6H
11)
3PAu(6-MP)]CH
3CH
2OH (6-MP is 6-mercaptopurinate) or [Au(C
5H
3N
4S)(C
18H
33P)]·C
2H
6O, is linearly coordinated within an SP donor set. The solvent ethanol molecules are associated with the complex
via O—H
N interactions so that two ethanol molecules bridge two 6-MP residues
via a 12-membered {HO
HNCN}
2 system.
Supporting information
CCDC reference: 628409
Key indicators
- Single-crystal X-ray study
- T = 183 K
- Mean (C-C) = 0.007 Å
- R factor = 0.037
- wR factor = 0.110
- Data-to-parameter ratio = 26.5
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT223_ALERT_4_A Large Solvent/Anion H Ueq(max)/Ueq(min) ... 5.33 Ratio
| Author Response: Owing to the disorder evident in this group, attempts were made to
locate multiple sites. However, these attempts were unsuccessful suggesting
that the disorder is dynamic in nature.
|
Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.76
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C41
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C41 - C42 ... 1.42 Ang.
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1
P1 -AU -S6 -C6 -120.80 0.70 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2
S6 -AU -P1 -C11 -35.60 0.80 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3
S6 -AU -P1 -C31 86.50 0.80 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 4
S6 -AU -P1 -C21 -156.10 0.70 1.555 1.555 1.555 1.555
Alert level G
ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be
replaced by the scaled T values. Since the ratio of scaled T's
is identical to the ratio of reported T values, the scaling
does not imply a change to the absorption corrections used in
the study.
Ratio of Tmax expected/reported 0.757
Tmax scaled 0.757 Tmin scaled 0.298
1 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
7 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
0 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
1 ALERT type 3 Indicator that the structure quality may be low
7 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: PATTY in DIRDIF92 (Beurskens et al., 1992); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976) & DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL97.
Crystal data top
[Au(C18H33P)(C5H3N4S)]·CH3CH2OH | F(000) = 1352 |
Mr = 674.62 | Dx = 1.649 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2ybc | Cell parameters from 8014 reflections |
a = 20.3453 (10) Å | θ = 2.6–29.8° |
b = 7.7096 (4) Å | µ = 5.58 mm−1 |
c = 17.3224 (9) Å | T = 183 K |
β = 90.520 (1)° | Block, colourless |
V = 2717.0 (2) Å3 | 0.32 × 0.10 × 0.05 mm |
Z = 4 | |
Data collection top
Bruker AXS SMART CCD diffractometer | 7884 independent reflections |
Radiation source: fine-focus sealed tube | 6772 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.052 |
φ and ω scans | θmax = 30.0°, θmin = 1.0° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −25→28 |
Tmin = 0.394, Tmax = 1 | k = −10→9 |
22079 measured reflections | l = −24→23 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.037 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.110 | H-atom parameters constrained |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0597P)2] where P = (Fo2 + 2Fc2)/3 |
7884 reflections | (Δ/σ)max = 0.001 |
298 parameters | Δρmax = 2.62 e Å−3 |
0 restraints | Δρmin = −2.57 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Au | 0.279230 (7) | 0.266952 (19) | 0.217830 (9) | 0.01655 (6) | |
S6 | 0.23790 (5) | 0.03028 (13) | 0.28391 (6) | 0.0229 (2) | |
P1 | 0.31843 (4) | 0.49239 (12) | 0.14797 (6) | 0.01456 (18) | |
O41 | 0.00555 (16) | 0.3051 (5) | 0.5674 (2) | 0.0319 (7) | |
H41 | 0.0225 | 0.2964 | 0.5236 | 0.048* | |
N1 | 0.13742 (17) | 0.0022 (4) | 0.3785 (2) | 0.0267 (8) | |
N3 | 0.0688 (2) | 0.2291 (5) | 0.4299 (3) | 0.0272 (9) | |
N7 | 0.10272 (16) | 0.5141 (4) | 0.3859 (2) | 0.0221 (7) | |
H7 | 0.0723 | 0.5797 | 0.4069 | 0.027* | |
N9 | 0.19114 (17) | 0.4395 (4) | 0.3177 (2) | 0.0235 (7) | |
C2 | 0.0880 (2) | 0.0646 (6) | 0.4205 (3) | 0.0314 (10) | |
H2 | 0.0629 | −0.0196 | 0.4473 | 0.038* | |
C4 | 0.10755 (18) | 0.3400 (5) | 0.3910 (2) | 0.0177 (7) | |
C5 | 0.1622 (2) | 0.2938 (5) | 0.3492 (3) | 0.0186 (8) | |
C6 | 0.17593 (18) | 0.1167 (5) | 0.3410 (2) | 0.0200 (8) | |
C8 | 0.1535 (2) | 0.5686 (5) | 0.3424 (2) | 0.0265 (9) | |
H8 | 0.1615 | 0.6871 | 0.3307 | 0.032* | |
C11 | 0.35740 (18) | 0.4227 (5) | 0.0579 (2) | 0.0184 (7) | |
H11 | 0.3678 | 0.5280 | 0.0265 | 0.022* | |
C12 | 0.3104 (2) | 0.3077 (6) | 0.0113 (3) | 0.0253 (9) | |
H12A | 0.2706 | 0.3752 | −0.0024 | 0.030* | |
H12B | 0.2967 | 0.2085 | 0.0436 | 0.030* | |
C13 | 0.3417 (3) | 0.2387 (6) | −0.0628 (3) | 0.0330 (11) | |
H13A | 0.3511 | 0.3365 | −0.0981 | 0.040* | |
H13B | 0.3107 | 0.1592 | −0.0894 | 0.040* | |
C14 | 0.4052 (2) | 0.1425 (7) | −0.0440 (3) | 0.0332 (10) | |
H14A | 0.4264 | 0.1060 | −0.0927 | 0.040* | |
H14B | 0.3950 | 0.0369 | −0.0140 | 0.040* | |
C15 | 0.4531 (3) | 0.2561 (6) | 0.0024 (4) | 0.0332 (12) | |
H15A | 0.4924 | 0.1870 | 0.0165 | 0.040* | |
H15B | 0.4676 | 0.3545 | −0.0300 | 0.040* | |
C16 | 0.4216 (2) | 0.3254 (7) | 0.0751 (2) | 0.0271 (9) | |
H16A | 0.4527 | 0.4047 | 0.1016 | 0.032* | |
H16B | 0.4124 | 0.2276 | 0.1104 | 0.032* | |
C21 | 0.38010 (17) | 0.6177 (5) | 0.2025 (2) | 0.0162 (7) | |
H21 | 0.4190 | 0.5400 | 0.2103 | 0.019* | |
C22 | 0.35364 (18) | 0.6610 (5) | 0.2836 (2) | 0.0180 (7) | |
H22A | 0.3123 | 0.7277 | 0.2782 | 0.022* | |
H22B | 0.3436 | 0.5518 | 0.3112 | 0.022* | |
C23 | 0.4029 (2) | 0.7660 (5) | 0.3308 (3) | 0.0249 (10) | |
H23A | 0.4411 | 0.6916 | 0.3437 | 0.030* | |
H23B | 0.3822 | 0.8017 | 0.3798 | 0.030* | |
C24 | 0.42679 (19) | 0.9263 (5) | 0.2887 (2) | 0.0225 (8) | |
H24A | 0.4606 | 0.9859 | 0.3205 | 0.027* | |
H24B | 0.3896 | 1.0073 | 0.2807 | 0.027* | |
C25 | 0.45579 (19) | 0.8771 (6) | 0.2112 (2) | 0.0248 (9) | |
H25A | 0.4948 | 0.8025 | 0.2193 | 0.030* | |
H25B | 0.4700 | 0.9832 | 0.1837 | 0.030* | |
C26 | 0.4050 (2) | 0.7810 (5) | 0.1626 (3) | 0.0231 (9) | |
H26A | 0.3674 | 0.8590 | 0.1518 | 0.028* | |
H26B | 0.4247 | 0.7486 | 0.1126 | 0.028* | |
C31 | 0.25249 (18) | 0.6490 (5) | 0.1239 (2) | 0.0187 (7) | |
H31 | 0.2526 | 0.7353 | 0.1670 | 0.022* | |
C32 | 0.18357 (18) | 0.5667 (6) | 0.1240 (3) | 0.0240 (9) | |
H32A | 0.1783 | 0.4897 | 0.0786 | 0.029* | |
H32B | 0.1781 | 0.4958 | 0.1712 | 0.029* | |
C33 | 0.1313 (2) | 0.7099 (6) | 0.1214 (3) | 0.0306 (10) | |
H33A | 0.1352 | 0.7833 | 0.1681 | 0.037* | |
H33B | 0.0869 | 0.6570 | 0.1208 | 0.037* | |
C34 | 0.1399 (2) | 0.8215 (6) | 0.0493 (3) | 0.0287 (9) | |
H34A | 0.1071 | 0.9164 | 0.0496 | 0.034* | |
H34B | 0.1318 | 0.7498 | 0.0028 | 0.034* | |
C35 | 0.2083 (2) | 0.8984 (6) | 0.0455 (3) | 0.0285 (9) | |
H35A | 0.2129 | 0.9641 | −0.0033 | 0.034* | |
H35B | 0.2148 | 0.9801 | 0.0890 | 0.034* | |
C36 | 0.2606 (2) | 0.7562 (5) | 0.0494 (3) | 0.0234 (9) | |
H36A | 0.3049 | 0.8094 | 0.0487 | 0.028* | |
H36B | 0.2563 | 0.6794 | 0.0039 | 0.028* | |
C41 | 0.0519 (3) | 0.2599 (9) | 0.6238 (5) | 0.060 (2) | |
H41A | 0.0911 | 0.3342 | 0.6174 | 0.072* | |
H41B | 0.0656 | 0.1383 | 0.6150 | 0.072* | |
C42 | 0.0298 (7) | 0.2757 (16) | 0.7008 (8) | 0.171 (8) | |
H42A | 0.0655 | 0.2445 | 0.7365 | 0.256* | |
H42B | −0.0076 | 0.1979 | 0.7088 | 0.256* | |
H42C | 0.0162 | 0.3957 | 0.7104 | 0.256* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Au | 0.01592 (9) | 0.01545 (9) | 0.01837 (10) | 0.00027 (5) | 0.00449 (6) | 0.00082 (5) |
S6 | 0.0257 (5) | 0.0133 (4) | 0.0298 (6) | 0.0039 (4) | 0.0142 (4) | 0.0015 (4) |
P1 | 0.0131 (4) | 0.0169 (4) | 0.0138 (4) | −0.0008 (3) | 0.0025 (3) | −0.0001 (3) |
O41 | 0.0254 (17) | 0.0419 (19) | 0.0287 (18) | 0.0139 (15) | 0.0060 (14) | 0.0008 (15) |
N1 | 0.0275 (19) | 0.0181 (16) | 0.035 (2) | −0.0003 (14) | 0.0143 (16) | 0.0044 (14) |
N3 | 0.0186 (19) | 0.029 (2) | 0.035 (2) | 0.0027 (14) | 0.0138 (17) | −0.0005 (15) |
N7 | 0.0217 (17) | 0.0232 (17) | 0.0215 (18) | 0.0103 (14) | 0.0030 (14) | −0.0030 (13) |
N9 | 0.0260 (18) | 0.0153 (16) | 0.029 (2) | 0.0026 (13) | 0.0073 (15) | 0.0003 (13) |
C2 | 0.027 (2) | 0.026 (2) | 0.041 (3) | −0.0012 (18) | 0.018 (2) | 0.0058 (19) |
C4 | 0.0180 (18) | 0.0231 (19) | 0.0120 (18) | 0.0045 (15) | 0.0037 (14) | −0.0008 (14) |
C5 | 0.0197 (19) | 0.0165 (18) | 0.020 (2) | 0.0025 (15) | 0.0037 (16) | 0.0000 (15) |
C6 | 0.0179 (19) | 0.0138 (17) | 0.029 (2) | 0.0047 (14) | 0.0073 (16) | −0.0022 (15) |
C8 | 0.036 (2) | 0.0146 (18) | 0.029 (2) | 0.0053 (16) | 0.0097 (19) | 0.0015 (16) |
C11 | 0.0196 (18) | 0.0209 (18) | 0.0148 (18) | −0.0017 (14) | 0.0058 (14) | −0.0015 (14) |
C12 | 0.020 (2) | 0.033 (2) | 0.023 (2) | −0.0027 (17) | 0.0023 (16) | −0.0090 (18) |
C13 | 0.031 (3) | 0.045 (3) | 0.023 (3) | −0.0016 (19) | 0.001 (2) | −0.0120 (18) |
C14 | 0.037 (3) | 0.036 (3) | 0.026 (2) | 0.003 (2) | 0.0070 (19) | −0.0130 (19) |
C15 | 0.024 (2) | 0.041 (3) | 0.035 (3) | 0.0063 (18) | 0.006 (2) | −0.014 (2) |
C16 | 0.022 (2) | 0.039 (3) | 0.021 (2) | 0.0027 (19) | 0.0037 (16) | −0.0081 (19) |
C21 | 0.0124 (16) | 0.0182 (17) | 0.0179 (18) | −0.0002 (13) | 0.0018 (13) | −0.0021 (14) |
C22 | 0.0183 (18) | 0.0223 (19) | 0.0133 (18) | −0.0010 (15) | 0.0014 (14) | −0.0022 (14) |
C23 | 0.025 (2) | 0.023 (2) | 0.026 (3) | 0.0026 (16) | −0.0053 (19) | −0.0028 (15) |
C24 | 0.0206 (19) | 0.0193 (19) | 0.027 (2) | −0.0001 (15) | −0.0038 (16) | −0.0049 (16) |
C25 | 0.0167 (18) | 0.025 (2) | 0.033 (2) | −0.0059 (16) | 0.0007 (16) | −0.0009 (17) |
C26 | 0.022 (2) | 0.026 (2) | 0.021 (2) | −0.0103 (16) | 0.0019 (17) | −0.0009 (16) |
C31 | 0.0173 (18) | 0.0190 (18) | 0.0198 (19) | 0.0001 (14) | −0.0036 (14) | 0.0005 (14) |
C32 | 0.0144 (18) | 0.029 (2) | 0.029 (2) | −0.0013 (15) | 0.0017 (16) | 0.0104 (17) |
C33 | 0.019 (2) | 0.037 (3) | 0.035 (3) | 0.0072 (18) | −0.0004 (19) | 0.010 (2) |
C34 | 0.028 (2) | 0.027 (2) | 0.030 (2) | 0.0060 (18) | −0.0092 (18) | 0.0020 (18) |
C35 | 0.033 (2) | 0.022 (2) | 0.030 (2) | −0.0018 (17) | −0.0108 (19) | 0.0037 (17) |
C36 | 0.021 (2) | 0.023 (2) | 0.026 (2) | −0.0052 (14) | −0.0020 (18) | 0.0059 (15) |
C41 | 0.030 (3) | 0.085 (5) | 0.065 (5) | 0.008 (3) | −0.007 (3) | 0.027 (3) |
C42 | 0.105 (10) | 0.30 (2) | 0.104 (11) | 0.062 (9) | −0.061 (9) | 0.002 (9) |
Geometric parameters (Å, º) top
Au—S6 | 2.3161 (10) | C21—C22 | 1.544 (5) |
Au—P1 | 2.2669 (10) | C21—H21 | 1.0000 |
S6—C6 | 1.742 (4) | C22—C23 | 1.521 (6) |
P1—C11 | 1.838 (4) | C22—H22A | 0.9900 |
P1—C31 | 1.850 (4) | C22—H22B | 0.9900 |
P1—C21 | 1.838 (4) | C23—C24 | 1.517 (6) |
O41—C41 | 1.395 (7) | C23—H23A | 0.9900 |
O41—H41 | 0.8400 | C23—H23B | 0.9900 |
N1—C2 | 1.336 (5) | C24—C25 | 1.520 (6) |
N1—C6 | 1.351 (5) | C24—H24A | 0.9900 |
N3—C2 | 1.338 (5) | C24—H24B | 0.9900 |
N3—C4 | 1.347 (5) | C25—C26 | 1.520 (6) |
N7—C8 | 1.351 (5) | C25—H25A | 0.9900 |
N7—C4 | 1.349 (5) | C25—H25B | 0.9900 |
N7—H7 | 0.8800 | C26—H26A | 0.9900 |
N9—C5 | 1.383 (5) | C26—H26B | 0.9900 |
N9—C8 | 1.329 (5) | C31—C36 | 1.543 (6) |
C2—H2 | 0.9500 | C31—C32 | 1.539 (5) |
C4—C5 | 1.379 (5) | C31—H31 | 1.0000 |
C5—C6 | 1.401 (5) | C32—C33 | 1.534 (6) |
C8—H8 | 0.9500 | C32—H32A | 0.9900 |
C11—C12 | 1.528 (5) | C32—H32B | 0.9900 |
C11—C16 | 1.533 (6) | C33—C34 | 1.528 (7) |
C11—H11 | 1.0000 | C33—H33A | 0.9900 |
C12—C13 | 1.534 (6) | C33—H33B | 0.9900 |
C12—H12A | 0.9900 | C34—C35 | 1.514 (6) |
C12—H12B | 0.9900 | C34—H34A | 0.9900 |
C13—C14 | 1.522 (7) | C34—H34B | 0.9900 |
C13—H13A | 0.9900 | C35—C36 | 1.529 (6) |
C13—H13B | 0.9900 | C35—H35A | 0.9900 |
C14—C15 | 1.532 (7) | C35—H35B | 0.9900 |
C14—H14A | 0.9900 | C36—H36A | 0.9900 |
C14—H14B | 0.9900 | C36—H36B | 0.9900 |
C15—C16 | 1.516 (7) | C41—C42 | 1.417 (16) |
C15—H15A | 0.9900 | C41—H41A | 0.9900 |
C15—H15B | 0.9900 | C41—H41B | 0.9900 |
C16—H16A | 0.9900 | C42—H42A | 0.9800 |
C16—H16B | 0.9900 | C42—H42B | 0.9800 |
C21—C26 | 1.525 (5) | C42—H42C | 0.9800 |
| | | |
S6—Au—P1 | 177.36 (4) | C23—C22—H22B | 109.3 |
Au—S6—C6 | 104.31 (14) | C21—C22—H22B | 109.3 |
C11—P1—C31 | 108.49 (18) | H22A—C22—H22B | 107.9 |
C11—P1—C21 | 107.02 (17) | C22—C23—C24 | 112.8 (4) |
C31—P1—C21 | 105.25 (17) | C22—C23—H23A | 109.0 |
C11—P1—Au | 112.70 (13) | C24—C23—H23A | 109.0 |
C31—P1—Au | 111.27 (13) | C22—C23—H23B | 109.0 |
C21—P1—Au | 111.73 (13) | C24—C23—H23B | 109.0 |
C41—O41—H41 | 109.5 | H23A—C23—H23B | 107.8 |
C2—N1—C6 | 118.0 (4) | C23—C24—C25 | 110.5 (3) |
C4—N3—C2 | 111.6 (4) | C23—C24—H24A | 109.6 |
C8—N7—C4 | 106.9 (3) | C25—C24—H24A | 109.6 |
C8—N7—H7 | 126.6 | C23—C24—H24B | 109.5 |
C4—N7—H7 | 126.6 | C25—C24—H24B | 109.5 |
C8—N9—C5 | 103.4 (3) | H24A—C24—H24B | 108.1 |
N3—C2—N1 | 129.0 (4) | C24—C25—C26 | 110.1 (3) |
N3—C2—H2 | 115.5 | C24—C25—H25A | 109.6 |
N1—C2—H2 | 115.5 | C26—C25—H25A | 109.6 |
N3—C4—N7 | 128.4 (4) | C24—C25—H25B | 109.6 |
N3—C4—C5 | 125.2 (4) | C26—C25—H25B | 109.6 |
N7—C4—C5 | 106.3 (3) | H25A—C25—H25B | 108.2 |
N9—C5—C6 | 131.7 (4) | C21—C26—C25 | 112.2 (4) |
N9—C5—C4 | 110.2 (3) | C21—C26—H26A | 109.2 |
C6—C5—C4 | 117.8 (4) | C25—C26—H26A | 109.2 |
N1—C6—C5 | 118.1 (4) | C21—C26—H26B | 109.2 |
N1—C6—S6 | 116.7 (3) | C25—C26—H26B | 109.2 |
C5—C6—S6 | 125.2 (3) | H26A—C26—H26B | 107.9 |
N9—C8—N7 | 113.1 (4) | C36—C31—C32 | 109.1 (3) |
N9—C8—H8 | 123.4 | C36—C31—P1 | 117.1 (3) |
N7—C8—H8 | 123.4 | C32—C31—P1 | 112.9 (3) |
C12—C11—C16 | 110.3 (3) | C36—C31—H31 | 105.6 |
C12—C11—P1 | 110.2 (3) | C32—C31—H31 | 105.6 |
C16—C11—P1 | 110.5 (3) | P1—C31—H31 | 105.6 |
C12—C11—H11 | 108.6 | C33—C32—C31 | 109.6 (3) |
C16—C11—H11 | 108.6 | C33—C32—H32A | 109.8 |
P1—C11—H11 | 108.6 | C31—C32—H32A | 109.8 |
C11—C12—C13 | 112.4 (4) | C33—C32—H32B | 109.8 |
C11—C12—H12A | 109.1 | C31—C32—H32B | 109.8 |
C13—C12—H12A | 109.1 | H32A—C32—H32B | 108.2 |
C11—C12—H12B | 109.1 | C32—C33—C34 | 110.2 (4) |
C13—C12—H12B | 109.1 | C32—C33—H33A | 109.6 |
H12A—C12—H12B | 107.9 | C34—C33—H33A | 109.6 |
C12—C13—C14 | 110.4 (4) | C32—C33—H33B | 109.6 |
C12—C13—H13A | 109.6 | C34—C33—H33B | 109.6 |
C14—C13—H13A | 109.6 | H33A—C33—H33B | 108.1 |
C12—C13—H13B | 109.6 | C33—C34—C35 | 111.7 (4) |
C14—C13—H13B | 109.6 | C33—C34—H34A | 109.3 |
H13A—C13—H13B | 108.1 | C35—C34—H34A | 109.3 |
C13—C14—C15 | 111.6 (4) | C33—C34—H34B | 109.3 |
C13—C14—H14A | 109.3 | C35—C34—H34B | 109.3 |
C15—C14—H14A | 109.3 | H34A—C34—H34B | 107.9 |
C13—C14—H14B | 109.3 | C36—C35—C34 | 111.0 (4) |
C15—C14—H14B | 109.3 | C36—C35—H35A | 109.4 |
H14A—C14—H14B | 108.0 | C34—C35—H35A | 109.4 |
C16—C15—C14 | 111.5 (4) | C36—C35—H35B | 109.4 |
C16—C15—H15A | 109.3 | C34—C35—H35B | 109.4 |
C14—C15—H15A | 109.3 | H35A—C35—H35B | 108.0 |
C16—C15—H15B | 109.3 | C35—C36—C31 | 109.9 (4) |
C14—C15—H15B | 109.3 | C35—C36—H36A | 109.7 |
H15A—C15—H15B | 108.0 | C31—C36—H36A | 109.7 |
C15—C16—C11 | 112.1 (4) | C35—C36—H36B | 109.7 |
C15—C16—H16A | 109.2 | C31—C36—H36B | 109.7 |
C11—C16—H16A | 109.2 | H36A—C36—H36B | 108.2 |
C15—C16—H16B | 109.2 | O41—C41—C42 | 114.8 (7) |
C11—C16—H16B | 109.2 | O41—C41—H41A | 108.6 |
H16A—C16—H16B | 107.9 | C42—C41—H41A | 108.6 |
C26—C21—C22 | 110.7 (3) | O41—C41—H41B | 108.6 |
C26—C21—P1 | 115.4 (3) | C42—C41—H41B | 108.6 |
C22—C21—P1 | 109.8 (2) | H41A—C41—H41B | 107.5 |
C26—C21—H21 | 106.8 | C41—C42—H42A | 109.5 |
C22—C21—H21 | 106.8 | C41—C42—H42B | 109.5 |
P1—C21—H21 | 106.8 | H42A—C42—H42B | 109.5 |
C23—C22—C21 | 111.7 (3) | C41—C42—H42C | 109.5 |
C23—C22—H22A | 109.3 | H42A—C42—H42C | 109.5 |
C21—C22—H22A | 109.3 | H42B—C42—H42C | 109.5 |
| | | |
P1—Au—S6—C6 | −120.8 (7) | C11—C12—C13—C14 | 55.7 (5) |
S6—Au—P1—C11 | −35.6 (8) | C12—C13—C14—C15 | −55.1 (6) |
S6—Au—P1—C31 | 86.5 (8) | C13—C14—C15—C16 | 55.2 (6) |
S6—Au—P1—C21 | −156.1 (7) | C14—C15—C16—C11 | −54.8 (6) |
C4—N3—C2—N1 | −1.1 (8) | C12—C11—C16—C15 | 54.4 (5) |
C6—N1—C2—N3 | 2.0 (8) | P1—C11—C16—C15 | 176.5 (3) |
C2—N3—C4—N7 | 178.8 (4) | C11—P1—C21—C26 | 61.1 (3) |
C2—N3—C4—C5 | −2.9 (7) | C31—P1—C21—C26 | −54.1 (3) |
C8—N7—C4—N3 | 178.3 (4) | Au—P1—C21—C26 | −175.0 (3) |
C8—N7—C4—C5 | −0.3 (4) | C11—P1—C21—C22 | −172.9 (3) |
C8—N9—C5—C6 | 175.5 (5) | C31—P1—C21—C22 | 71.8 (3) |
C8—N9—C5—C4 | 0.8 (5) | Au—P1—C21—C22 | −49.1 (3) |
N3—C4—C5—N9 | −179.0 (4) | C26—C21—C22—C23 | −51.1 (4) |
N7—C4—C5—N9 | −0.4 (5) | P1—C21—C22—C23 | −179.6 (3) |
N3—C4—C5—C6 | 5.5 (6) | C21—C22—C23—C24 | 52.6 (5) |
N7—C4—C5—C6 | −175.9 (4) | C22—C23—C24—C25 | −55.9 (5) |
C2—N1—C6—C5 | 0.8 (6) | C23—C24—C25—C26 | 57.7 (4) |
C2—N1—C6—S6 | −177.6 (3) | C22—C21—C26—C25 | 54.6 (4) |
N9—C5—C6—N1 | −178.5 (4) | P1—C21—C26—C25 | −179.9 (3) |
C4—C5—C6—N1 | −4.1 (6) | C24—C25—C26—C21 | −58.2 (5) |
N9—C5—C6—S6 | −0.3 (7) | C11—P1—C31—C36 | −27.6 (3) |
C4—C5—C6—S6 | 174.1 (3) | C21—P1—C31—C36 | 86.7 (3) |
Au—S6—C6—N1 | 171.5 (3) | Au—P1—C31—C36 | −152.1 (3) |
Au—S6—C6—C5 | −6.7 (4) | C11—P1—C31—C32 | 100.3 (3) |
C5—N9—C8—N7 | −1.0 (5) | C21—P1—C31—C32 | −145.4 (3) |
C4—N7—C8—N9 | 0.8 (5) | Au—P1—C31—C32 | −24.2 (3) |
C31—P1—C11—C12 | −70.4 (3) | C36—C31—C32—C33 | −60.4 (5) |
C21—P1—C11—C12 | 176.5 (3) | P1—C31—C32—C33 | 167.7 (3) |
Au—P1—C11—C12 | 53.3 (3) | C31—C32—C33—C34 | 58.6 (5) |
C31—P1—C11—C16 | 167.4 (3) | C32—C33—C34—C35 | −56.5 (5) |
C21—P1—C11—C16 | 54.3 (3) | C33—C34—C35—C36 | 55.9 (5) |
Au—P1—C11—C16 | −68.9 (3) | C34—C35—C36—C31 | −57.3 (5) |
C16—C11—C12—C13 | −55.0 (5) | C32—C31—C36—C35 | 59.6 (4) |
P1—C11—C12—C13 | −177.3 (3) | P1—C31—C36—C35 | −170.7 (3) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O41—H41···N3 | 0.84 | 1.95 | 2.780 (6) | 168 |
N7—H7···O41i | 0.88 | 1.87 | 2.735 (5) | 166 |
Symmetry code: (i) −x, −y+1, −z+1. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.