(6-Mercaptopurinato)(tricyclo­hexyl­phosphine)gold(I) ethanol solvate

The Au atom in the title complex, [(c-C₆H₁₁)₃PAu(6-MP)]CH₃CH₂OH (6-MP is 6-mercaptopurinate) or [Au(C₅H₃N₄S)(C₁₈H₃₃P)]·C₂H₆O, 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.

Key indicators

• Single-crystal X-ray study
• T = 183 K
• Mean [sigma](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

---

Computing details

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.

(I)

Crystal data

[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) Å^3	0.32 × 0.10 × 0.05 mm
Z = 4

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.110	H-atom parameters constrained
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0597P)^2] where P = (Fo^2 + 2Fc^2)/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

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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

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)

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···O41^i	0.88	1.87	2.735 (5)	166

Symmetry code: (i) −x, −y+1, −z+1.