cis-Bis[diphen­yl(phenyl­sulfanylmeth­yl)diphenyl­phosphine-κP]bis­(penta­fluoro­phen­yl)gold(III) perchlorate chloro­form solvate

Jones, P.G.; Fernández, E.J.; López-de-Luzuriaga, J.M.; Laguna, A.

doi:10.1107/S1600536806028856

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cis-Bis[diphenyl(phenylsulfanylmethyl)diphenylphosphine-κP]bis(pentafluorophenyl)gold(III) perchlorate chloroform solvate

P. G. Jones, E. J. Fernández, J. M. López-de-Luzuriaga and A. Laguna

The title compound, [Au(C₆F₅)₂(C₁₉H₁₇PS)₂]ClO₄·CHCl₃, involves a planar Au^III centre with Au—P = 2.3818 (14) and 2.3990 (15) Å, and Au—C = 2.079 (5) and 2.083 (5) Å. Ligand S atoms are not involved in coordination at gold. The P—C—S—C torsion angles are very approximately antiperiplanar. The anion is well resolved and acts as an acceptor for C—H

O interactions.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806028856/ng2055sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806028856/ng2055Isup2.hkl Contains datablock I

CCDC reference: 618294

checkCIF report

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.009 Å
R factor = 0.037
wR factor = 0.069
Data-to-parameter ratio = 18.0

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR) is > 1.50
            Tmin and Tmax reported:      0.739     0.834
            Tmin and Tmax expected:      0.278     0.532
            RR =      1.696
            Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_B Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.71

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.64
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          1
PLAT213_ALERT_2_C Atom F8      has ADP max/min Ratio .............       3.30 oblat
PLAT213_ALERT_2_C Atom C84     has ADP max/min Ratio .............       3.70 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.18 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       3.29 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C99
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9
PLAT480_ALERT_4_C Long H...A H-Bond Reported H66    ..  O3      ..       2.61 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H26    ..  O2      ..       2.67 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14    ..  O2      ..       2.61 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      36.00 A   3 

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      0.637
            Tmax scaled      0.532 Tmin scaled      0.471
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total              11909
           Count of symmetry unique reflns         6818
           Completeness (_total/calc)            174.67%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      5091
           Fraction of Friedel pairs measured     0.747
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   8 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: XSCANS (Fait, 1991); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1994); software used to prepare material for publication: SHELXL97.

cis-Bis[diphenyl(phenylsulfanylmethyl)diphenylphosphine- κP]bis(pentafluorophenyl)gold(III) perchlorate chloroform solvate top

Crystal data top

[Au(C₆F₅)₂(C₁₉H₁₇PS)₂]ClO₄·CHCl₃	D_x = 1.693 Mg m⁻³
M_r = 1366.62	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P2₁2₁2₁	Cell parameters from 75 reflections
a = 11.290 (2) Å	θ = 4.5–12.5°
b = 13.795 (2) Å	µ = 3.16 mm⁻¹
c = 34.421 (4) Å	T = 173 K
V = 5361.1 (14) Å³	Prism, colourless
Z = 4	0.50 × 0.35 × 0.20 mm
F(000) = 2688

Data collection top

Siemens P4 diffractometer	9376 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.030
Graphite monochromator	θ_max = 27.5°, θ_min = 3.2°
ω scans	h = 0→14
Absorption correction: ψ scan (XEMP; Siemens, 1994)	k = −17→17
T_min = 0.739, T_max = 0.834	l = −44→40
17522 measured reflections	3 standard reflections every 297 reflections
11909 independent reflections	intensity decay: none

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)] = 0.037	H-atom parameters constrained
wR(F²) = 0.069	w = 1/[σ²(F_o²) + (0.0289P)²] where P = (F_o² + 2F_c²)/3
S = 0.92	(Δ/σ)_max = 0.003
11909 reflections	Δρ_max = 1.10 e Å⁻³
662 parameters	Δρ_min = −0.77 e Å⁻³
562 restraints	Absolute structure: Flack (1983), 5100 Friedel pairs
Primary atom site location: Patterson	Absolute structure parameter: −0.019 (4)

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.

Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane)

10.3627 (0.0058) x - 0.5752 (0.0158) y + 13.5850 (0.0387) z = 11.6045 (0.0238)

* -0.0039 (0.0015) Au * -0.1337 (0.0020) P1 * 0.1383 (0.0020) P2 * 0.1768 (0.0024) C71 * -0.1776 (0.0026) C81

Rms deviation of fitted atoms = 0.1413

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	U_iso*/U_eq
Au	0.355390 (18)	0.592752 (14)	0.607929 (6)	0.02185 (5)
P1	0.29004 (13)	0.45276 (10)	0.64230 (4)	0.0226 (3)
P2	0.31007 (13)	0.70826 (11)	0.65786 (4)	0.0250 (3)
S1	0.29066 (13)	0.29124 (11)	0.58488 (4)	0.0305 (3)
S2	0.55969 (14)	0.65283 (13)	0.67298 (4)	0.0369 (4)
C1	0.3655 (6)	0.3408 (4)	0.62740 (15)	0.0294 (13)
H1A	0.4493	0.3548	0.6211	0.035*
H1B	0.3636	0.2931	0.6489	0.035*
C2	0.4229 (5)	0.6897 (4)	0.69607 (15)	0.0270 (13)
H2A	0.4352	0.7506	0.7107	0.032*
H2B	0.3961	0.6391	0.7145	0.032*
C11	0.1337 (5)	0.4322 (3)	0.63247 (13)	0.0264 (12)
C12	0.0761 (5)	0.4815 (4)	0.60321 (16)	0.0266 (12)
H12	0.1180	0.5277	0.5881	0.032*
C13	−0.0431 (5)	0.4640 (4)	0.59573 (16)	0.0358 (14)
H13	−0.0837	0.4990	0.5761	0.043*
C14	−0.1006 (5)	0.3953 (5)	0.61733 (15)	0.0411 (15)
H14	−0.1820	0.3831	0.6124	0.049*
C15	−0.0453 (5)	0.3441 (5)	0.64550 (19)	0.0464 (17)
H15	−0.0872	0.2955	0.6594	0.056*
C16	0.0720 (5)	0.3623 (4)	0.65419 (16)	0.0359 (14)
H16	0.1104	0.3281	0.6746	0.043*
C21	0.3081 (5)	0.4553 (4)	0.69435 (15)	0.0290 (13)
C22	0.2163 (6)	0.4857 (4)	0.71884 (16)	0.0341 (14)
H22	0.1406	0.5017	0.7086	0.041*
C23	0.2388 (6)	0.4920 (5)	0.75882 (18)	0.0438 (17)
H23	0.1776	0.5128	0.7758	0.053*
C24	0.3477 (7)	0.4684 (4)	0.77369 (17)	0.0475 (16)
H24	0.3614	0.4739	0.8008	0.057*
C25	0.4377 (6)	0.4370 (4)	0.74970 (17)	0.0424 (16)
H25	0.5125	0.4197	0.7603	0.051*
C26	0.4181 (5)	0.4307 (4)	0.70966 (16)	0.0330 (14)
H26	0.4799	0.4097	0.6929	0.040*
C31	0.4074 (5)	0.2416 (4)	0.55693 (15)	0.0272 (12)
C32	0.3804 (5)	0.2232 (4)	0.51829 (16)	0.0402 (15)
H32	0.3046	0.2393	0.5082	0.048*
C33	0.4653 (6)	0.1809 (5)	0.49467 (18)	0.0493 (18)
H33	0.4472	0.1670	0.4683	0.059*
C34	0.5755 (6)	0.1591 (5)	0.5091 (2)	0.0540 (18)
H34	0.6338	0.1319	0.4925	0.065*
C35	0.6019 (6)	0.1761 (5)	0.5469 (2)	0.0470 (17)
H35	0.6778	0.1597	0.5569	0.056*
C36	0.5185 (5)	0.2172 (4)	0.57078 (17)	0.0381 (14)
H36	0.5374	0.2291	0.5973	0.046*
C41	0.3275 (5)	0.8334 (4)	0.64230 (15)	0.0300 (14)
C42	0.2269 (6)	0.8828 (4)	0.62898 (17)	0.0431 (17)
H42	0.1507	0.8537	0.6300	0.052*
C43	0.2420 (7)	0.9764 (4)	0.6141 (2)	0.063 (2)
H43	0.1756	1.0110	0.6044	0.075*
C44	0.3533 (7)	1.0190 (4)	0.6135 (2)	0.0633 (19)
H44	0.3617	1.0833	0.6040	0.076*
C45	0.4520 (7)	0.9696 (5)	0.6264 (2)	0.0551 (19)
H45	0.5281	0.9987	0.6247	0.066*
C46	0.4397 (6)	0.8774 (4)	0.64168 (18)	0.0400 (16)
H46	0.5067	0.8441	0.6517	0.048*
C51	0.1662 (5)	0.7028 (4)	0.68073 (14)	0.0272 (13)
C52	0.1542 (6)	0.7257 (4)	0.72017 (15)	0.0365 (13)
H52	0.2217	0.7418	0.7353	0.044*
C53	0.0434 (6)	0.7248 (5)	0.73659 (18)	0.0467 (18)
H53	0.0339	0.7406	0.7633	0.056*
C54	−0.0539 (6)	0.7009 (6)	0.71445 (18)	0.0548 (19)
H54	−0.1303	0.7003	0.7260	0.066*
C55	−0.0417 (5)	0.6780 (5)	0.67581 (18)	0.0474 (18)
H55	−0.1089	0.6601	0.6608	0.057*
C56	0.0677 (5)	0.6811 (4)	0.65923 (16)	0.0312 (13)
H56	0.0758	0.6680	0.6323	0.037*
C61	0.6386 (5)	0.6005 (4)	0.71244 (13)	0.0331 (11)
C62	0.7134 (5)	0.5223 (4)	0.70322 (19)	0.0415 (15)
H62	0.7185	0.4988	0.6773	0.050*
C63	0.7791 (6)	0.4805 (5)	0.7325 (2)	0.0503 (17)
H63	0.8316	0.4289	0.7264	0.060*
C64	0.7706 (6)	0.5119 (5)	0.7704 (2)	0.058 (2)
H64	0.8154	0.4814	0.7903	0.070*
C65	0.6956 (5)	0.5885 (6)	0.77913 (18)	0.0533 (17)
H65	0.6887	0.6097	0.8053	0.064*
C66	0.6307 (6)	0.6345 (4)	0.75051 (15)	0.0385 (14)
H66	0.5817	0.6883	0.7567	0.046*
C71	0.4265 (5)	0.5091 (4)	0.56345 (14)	0.0235 (12)
C72	0.5429 (5)	0.4802 (3)	0.56595 (15)	0.0291 (13)
C73	0.6021 (5)	0.4398 (4)	0.53477 (16)	0.0319 (14)
C74	0.5449 (5)	0.4276 (4)	0.49986 (15)	0.0340 (14)
C75	0.4266 (5)	0.4541 (4)	0.49700 (16)	0.0324 (13)
C76	0.3715 (5)	0.4960 (4)	0.52829 (15)	0.0278 (12)
F1	0.6033 (3)	0.4903 (2)	0.59932 (9)	0.0379 (9)
F2	0.7162 (3)	0.4146 (3)	0.53794 (10)	0.0484 (9)
F3	0.6008 (3)	0.3896 (3)	0.46927 (9)	0.0500 (10)
F4	0.3687 (4)	0.4387 (2)	0.46353 (9)	0.0512 (10)
F5	0.2582 (3)	0.5250 (3)	0.52375 (10)	0.0395 (9)
C81	0.3943 (5)	0.7065 (4)	0.57024 (15)	0.0336 (15)
C82	0.5058 (6)	0.7344 (4)	0.56032 (16)	0.0424 (16)
C83	0.5260 (7)	0.8082 (5)	0.53414 (19)	0.062 (2)
C84	0.4322 (7)	0.8539 (6)	0.5172 (2)	0.074 (3)
C85	0.3187 (7)	0.8273 (5)	0.5262 (2)	0.067 (2)
C86	0.3015 (6)	0.7527 (4)	0.55292 (18)	0.0449 (17)
F6	0.6004 (3)	0.6906 (3)	0.57596 (11)	0.0519 (10)
F7	0.6385 (5)	0.8364 (3)	0.52578 (12)	0.0921 (16)
F8	0.4511 (6)	0.9271 (4)	0.49205 (14)	0.123 (2)
F9	0.2251 (5)	0.8722 (3)	0.51038 (14)	0.0998 (19)
F10	0.1882 (3)	0.7285 (3)	0.56119 (11)	0.0532 (11)
Cl1	0.35446 (16)	0.72948 (10)	0.81964 (4)	0.0398 (3)
O1	0.4443 (5)	0.6648 (4)	0.83187 (16)	0.0760 (19)
O2	0.3525 (4)	0.8115 (3)	0.84529 (10)	0.0402 (10)
O3	0.3822 (5)	0.7623 (4)	0.78082 (12)	0.0645 (16)
O4	0.2436 (5)	0.6849 (4)	0.81788 (19)	0.089 (2)
C99	0.3314 (8)	0.5847 (7)	0.3975 (3)	0.101 (3)*
H99	0.2767	0.5510	0.4159	0.121*
Cl2	0.4399 (3)	0.6445 (2)	0.42461 (8)	0.1161 (10)
Cl3	0.2502 (3)	0.6623 (2)	0.36987 (9)	0.1238 (11)
Cl4	0.3972 (5)	0.4983 (3)	0.36822 (12)	0.230 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au	0.02438 (9)	0.02016 (8)	0.02100 (8)	−0.00173 (11)	−0.00004 (11)	0.00316 (10)
P1	0.0244 (8)	0.0199 (7)	0.0235 (7)	−0.0011 (6)	0.0004 (6)	0.0025 (6)
P2	0.0287 (9)	0.0208 (8)	0.0255 (8)	−0.0031 (6)	−0.0005 (6)	0.0017 (6)
S1	0.0283 (8)	0.0291 (8)	0.0339 (8)	−0.0018 (7)	0.0006 (7)	−0.0057 (7)
S2	0.0304 (9)	0.0522 (10)	0.0281 (8)	0.0035 (8)	0.0005 (7)	0.0017 (8)
C1	0.038 (4)	0.017 (3)	0.033 (3)	0.005 (3)	0.012 (3)	0.002 (2)
C2	0.032 (3)	0.025 (3)	0.024 (3)	0.000 (3)	−0.002 (3)	−0.003 (2)
C11	0.028 (3)	0.025 (3)	0.026 (2)	−0.004 (3)	0.005 (3)	−0.0030 (19)
C12	0.027 (3)	0.027 (3)	0.026 (3)	−0.006 (2)	0.002 (3)	0.002 (2)
C13	0.033 (3)	0.045 (4)	0.030 (3)	0.006 (3)	−0.001 (2)	−0.004 (3)
C14	0.026 (3)	0.059 (4)	0.039 (4)	−0.011 (3)	0.001 (2)	−0.004 (3)
C15	0.030 (4)	0.059 (4)	0.051 (4)	−0.016 (3)	−0.002 (3)	0.012 (3)
C16	0.039 (4)	0.041 (3)	0.028 (3)	−0.006 (3)	−0.005 (3)	0.008 (3)
C21	0.044 (3)	0.019 (3)	0.023 (3)	−0.003 (3)	−0.004 (2)	0.005 (2)
C22	0.044 (4)	0.028 (3)	0.031 (3)	−0.001 (3)	0.002 (3)	0.001 (3)
C23	0.057 (4)	0.044 (4)	0.031 (3)	−0.010 (3)	0.012 (3)	0.000 (3)
C24	0.078 (5)	0.041 (4)	0.024 (3)	−0.005 (4)	−0.007 (3)	0.003 (3)
C25	0.051 (4)	0.040 (4)	0.036 (3)	−0.004 (3)	−0.013 (3)	0.009 (3)
C26	0.039 (3)	0.030 (4)	0.030 (3)	−0.005 (3)	−0.001 (3)	0.004 (3)
C31	0.029 (3)	0.019 (3)	0.034 (3)	−0.004 (2)	0.006 (3)	0.000 (2)
C32	0.043 (4)	0.035 (3)	0.042 (3)	−0.003 (3)	−0.003 (3)	−0.016 (3)
C33	0.060 (4)	0.054 (4)	0.035 (3)	−0.012 (4)	0.007 (3)	−0.021 (3)
C34	0.045 (4)	0.045 (4)	0.072 (5)	−0.002 (3)	0.021 (4)	−0.018 (4)
C35	0.033 (4)	0.050 (4)	0.059 (4)	0.010 (3)	0.012 (3)	−0.004 (4)
C36	0.044 (4)	0.035 (3)	0.035 (3)	0.005 (3)	0.004 (3)	0.001 (3)
C41	0.040 (4)	0.021 (3)	0.029 (3)	−0.004 (2)	0.002 (3)	0.002 (2)
C42	0.053 (4)	0.029 (4)	0.047 (4)	−0.002 (3)	−0.013 (3)	0.009 (3)
C43	0.090 (5)	0.035 (4)	0.063 (5)	0.007 (4)	−0.016 (5)	0.019 (4)
C44	0.100 (5)	0.026 (3)	0.064 (5)	−0.012 (4)	−0.003 (6)	0.011 (3)
C45	0.074 (5)	0.036 (4)	0.056 (5)	−0.017 (4)	0.009 (4)	0.001 (3)
C46	0.042 (4)	0.033 (4)	0.044 (4)	−0.007 (3)	0.007 (3)	0.002 (3)
C51	0.031 (3)	0.024 (3)	0.026 (3)	−0.001 (3)	0.003 (2)	0.001 (2)
C52	0.038 (3)	0.037 (3)	0.034 (3)	−0.003 (3)	0.005 (3)	−0.009 (3)
C53	0.042 (4)	0.067 (5)	0.031 (3)	−0.009 (4)	0.011 (3)	−0.013 (3)
C54	0.027 (3)	0.085 (6)	0.052 (4)	−0.005 (4)	0.016 (3)	−0.001 (4)
C55	0.032 (3)	0.069 (5)	0.041 (4)	−0.009 (4)	−0.007 (3)	−0.009 (4)
C56	0.039 (3)	0.026 (3)	0.029 (3)	0.001 (3)	−0.005 (3)	−0.006 (2)
C61	0.029 (3)	0.041 (3)	0.030 (2)	−0.004 (3)	0.004 (3)	0.004 (3)
C62	0.034 (4)	0.045 (4)	0.045 (4)	−0.003 (3)	0.000 (3)	−0.002 (3)
C63	0.039 (4)	0.046 (4)	0.065 (4)	0.008 (3)	−0.001 (4)	0.011 (3)
C64	0.049 (5)	0.072 (5)	0.053 (4)	0.015 (4)	−0.004 (4)	0.027 (4)
C65	0.043 (4)	0.080 (5)	0.036 (3)	0.003 (4)	−0.004 (3)	0.007 (4)
C66	0.031 (4)	0.054 (4)	0.031 (3)	0.004 (3)	0.000 (3)	0.000 (3)
C71	0.026 (3)	0.026 (3)	0.018 (3)	0.004 (2)	0.003 (2)	0.003 (2)
C72	0.030 (3)	0.026 (3)	0.031 (3)	−0.006 (3)	−0.006 (3)	0.005 (2)
C73	0.032 (3)	0.031 (3)	0.033 (3)	−0.001 (2)	0.004 (2)	0.000 (3)
C74	0.044 (3)	0.029 (4)	0.030 (3)	−0.006 (3)	0.008 (3)	−0.002 (2)
C75	0.041 (3)	0.029 (3)	0.028 (3)	−0.009 (3)	0.001 (3)	0.005 (2)
C76	0.026 (3)	0.028 (3)	0.029 (3)	−0.007 (3)	−0.003 (2)	0.006 (2)
F1	0.032 (2)	0.050 (2)	0.031 (2)	0.0029 (15)	−0.0055 (14)	−0.0025 (16)
F2	0.031 (2)	0.056 (2)	0.058 (2)	0.005 (2)	0.0062 (17)	−0.015 (2)
F3	0.059 (2)	0.055 (3)	0.0363 (18)	0.002 (2)	0.0182 (17)	−0.0157 (18)
F4	0.067 (3)	0.057 (2)	0.0295 (17)	−0.004 (2)	−0.015 (2)	−0.0070 (15)
F5	0.036 (2)	0.043 (2)	0.040 (2)	0.0043 (18)	−0.0100 (17)	0.0013 (17)
C81	0.056 (4)	0.022 (3)	0.022 (3)	−0.007 (3)	0.007 (3)	0.003 (2)
C82	0.059 (4)	0.036 (4)	0.032 (3)	−0.010 (3)	0.015 (3)	0.005 (3)
C83	0.101 (6)	0.044 (4)	0.042 (4)	−0.024 (4)	0.025 (4)	0.005 (3)
C84	0.137 (7)	0.041 (4)	0.044 (4)	−0.014 (5)	0.014 (5)	0.029 (4)
C85	0.112 (6)	0.041 (4)	0.047 (4)	0.011 (4)	−0.011 (4)	0.024 (3)
C86	0.071 (5)	0.027 (3)	0.036 (4)	0.008 (3)	0.001 (3)	0.008 (3)
F6	0.047 (3)	0.059 (3)	0.049 (2)	−0.020 (2)	0.0121 (19)	0.004 (2)
F7	0.119 (4)	0.081 (3)	0.077 (3)	−0.056 (3)	0.042 (3)	0.013 (3)
F8	0.221 (7)	0.068 (4)	0.082 (3)	−0.022 (4)	0.015 (4)	0.050 (3)
F9	0.144 (5)	0.072 (4)	0.084 (4)	0.026 (3)	−0.026 (3)	0.043 (3)
F10	0.053 (3)	0.051 (2)	0.055 (2)	0.015 (2)	−0.0105 (19)	0.010 (2)
Cl1	0.0363 (8)	0.0387 (8)	0.0444 (8)	0.0044 (9)	−0.0022 (9)	−0.0167 (7)
O1	0.098 (5)	0.065 (4)	0.065 (4)	0.050 (3)	−0.030 (3)	−0.023 (3)
O2	0.043 (2)	0.036 (2)	0.042 (2)	0.009 (2)	−0.002 (2)	−0.0162 (18)
O3	0.077 (4)	0.084 (4)	0.033 (2)	0.003 (3)	−0.004 (3)	−0.010 (3)
O4	0.064 (4)	0.074 (4)	0.129 (5)	−0.029 (3)	0.033 (4)	−0.052 (4)
Cl2	0.0904 (19)	0.146 (3)	0.112 (2)	−0.0376 (19)	−0.0142 (17)	0.0093 (19)
Cl3	0.097 (2)	0.138 (3)	0.137 (3)	0.007 (2)	−0.0248 (19)	0.024 (2)
Cl4	0.324 (6)	0.173 (4)	0.191 (4)	0.113 (4)	−0.157 (4)	−0.086 (3)

Geometric parameters (Å, º) top

Au—C71	2.079 (5)	C44—C45	1.379 (8)
Au—C81	2.083 (5)	C44—H44	0.9500
Au—P1	2.3818 (14)	C45—C46	1.383 (8)
Au—P2	2.3990 (15)	C45—H45	0.9500
P1—C21	1.804 (5)	C46—H46	0.9500
P1—C11	1.820 (6)	C51—C56	1.369 (7)
P1—C1	1.837 (5)	C51—C52	1.401 (7)
P2—C51	1.806 (6)	C52—C53	1.372 (8)
P2—C41	1.818 (5)	C52—H52	0.9500
P2—C2	1.849 (5)	C53—C54	1.378 (8)
S1—C31	1.769 (6)	C53—H53	0.9500
S1—C1	1.823 (6)	C54—C55	1.374 (8)
S2—C61	1.778 (6)	C54—H54	0.9500
S2—C2	1.810 (6)	C55—C56	1.361 (8)
C1—H1A	0.9900	C55—H55	0.9500
C1—H1B	0.9900	C56—H56	0.9500
C2—H2A	0.9900	C61—C66	1.394 (7)
C2—H2B	0.9900	C61—C62	1.406 (8)
C11—C12	1.378 (7)	C62—C63	1.378 (8)
C11—C16	1.405 (7)	C62—H62	0.9500
C12—C13	1.391 (7)	C63—C64	1.378 (8)
C12—H12	0.9500	C63—H63	0.9500
C13—C14	1.368 (7)	C64—C65	1.386 (9)
C13—H13	0.9500	C64—H64	0.9500
C14—C15	1.352 (7)	C65—C66	1.382 (8)
C14—H14	0.9500	C65—H65	0.9500
C15—C16	1.381 (8)	C66—H66	0.9500
C15—H15	0.9500	C71—C76	1.372 (6)
C16—H16	0.9500	C71—C72	1.376 (7)
C21—C26	1.391 (7)	C72—F1	1.343 (6)
C21—C22	1.400 (7)	C72—C73	1.381 (7)
C22—C23	1.402 (8)	C73—F2	1.340 (6)
C22—H22	0.9500	C73—C74	1.375 (7)
C23—C24	1.371 (8)	C74—F3	1.335 (6)
C23—H23	0.9500	C74—C75	1.388 (7)
C24—C25	1.379 (8)	C75—F4	1.341 (6)
C24—H24	0.9500	C75—C76	1.372 (7)
C25—C26	1.399 (7)	C76—F5	1.349 (6)
C25—H25	0.9500	C81—C82	1.359 (8)
C26—H26	0.9500	C81—C86	1.364 (7)
C31—C36	1.385 (7)	C82—F6	1.340 (7)
C31—C32	1.388 (7)	C82—C83	1.379 (8)
C32—C33	1.386 (8)	C83—F7	1.359 (8)
C32—H32	0.9500	C83—C84	1.364 (9)
C33—C34	1.373 (8)	C84—F8	1.348 (8)
C33—H33	0.9500	C84—C85	1.368 (9)
C34—C35	1.355 (8)	C85—F9	1.340 (8)
C34—H34	0.9500	C85—C86	1.394 (8)
C35—C36	1.371 (7)	C86—F10	1.352 (7)
C35—H35	0.9500	Cl1—O4	1.395 (5)
C36—H36	0.9500	Cl1—O1	1.415 (5)
C41—C42	1.402 (7)	Cl1—O2	1.436 (4)
C41—C46	1.406 (7)	Cl1—O3	1.445 (4)
C42—C43	1.398 (8)	C99—Cl3	1.700 (9)
C42—H42	0.9500	C99—Cl4	1.729 (9)
C43—C44	1.388 (8)	C99—Cl2	1.748 (9)
C43—H43	0.9500	C99—H99	1.0000

C71—Au—C81	83.0 (2)	C42—C43—H43	119.8
C71—Au—P1	92.02 (14)	C45—C44—C43	121.2 (6)
C81—Au—P1	170.25 (15)	C45—C44—H44	119.4
C71—Au—P2	168.21 (15)	C43—C44—H44	119.4
C81—Au—P2	89.47 (15)	C44—C45—C46	119.7 (7)
P1—Au—P2	96.70 (5)	C44—C45—H45	120.2
C21—P1—C11	107.3 (2)	C46—C45—H45	120.2
C21—P1—C1	104.0 (2)	C45—C46—C41	119.6 (7)
C11—P1—C1	105.5 (3)	C45—C46—H46	120.2
C21—P1—Au	116.27 (18)	C41—C46—H46	120.2
C11—P1—Au	109.54 (16)	C56—C51—C52	119.6 (6)
C1—P1—Au	113.56 (19)	C56—C51—P2	120.3 (4)
C51—P2—C41	105.4 (2)	C52—C51—P2	120.0 (4)
C51—P2—C2	107.7 (2)	C53—C52—C51	119.1 (6)
C41—P2—C2	105.5 (3)	C53—C52—H52	120.5
C51—P2—Au	118.44 (18)	C51—C52—H52	120.5
C41—P2—Au	113.36 (18)	C52—C53—C54	120.1 (6)
C2—P2—Au	105.71 (18)	C52—C53—H53	120.0
C31—S1—C1	103.7 (3)	C54—C53—H53	120.0
C61—S2—C2	101.9 (2)	C55—C54—C53	120.7 (6)
S1—C1—P1	108.9 (3)	C55—C54—H54	119.7
S1—C1—H1A	109.9	C53—C54—H54	119.7
P1—C1—H1A	109.9	C56—C55—C54	119.3 (6)
S1—C1—H1B	109.9	C56—C55—H55	120.3
P1—C1—H1B	109.9	C54—C55—H55	120.3
H1A—C1—H1B	108.3	C55—C56—C51	121.2 (5)
S2—C2—P2	108.3 (3)	C55—C56—H56	119.4
S2—C2—H2A	110.0	C51—C56—H56	119.4
P2—C2—H2A	110.0	C66—C61—C62	120.6 (6)
S2—C2—H2B	110.0	C66—C61—S2	123.3 (5)
P2—C2—H2B	110.0	C62—C61—S2	116.1 (4)
H2A—C2—H2B	108.4	C63—C62—C61	118.6 (6)
C12—C11—C16	119.6 (5)	C63—C62—H62	120.7
C12—C11—P1	121.1 (4)	C61—C62—H62	120.7
C16—C11—P1	119.3 (4)	C64—C63—C62	121.6 (7)
C11—C12—C13	120.4 (5)	C64—C63—H63	119.2
C11—C12—H12	119.8	C62—C63—H63	119.2
C13—C12—H12	119.8	C63—C64—C65	119.1 (6)
C14—C13—C12	118.6 (5)	C63—C64—H64	120.4
C14—C13—H13	120.7	C65—C64—H64	120.4
C12—C13—H13	120.7	C66—C65—C64	121.3 (6)
C15—C14—C13	122.1 (6)	C66—C65—H65	119.4
C15—C14—H14	118.9	C64—C65—H65	119.4
C13—C14—H14	118.9	C65—C66—C61	118.8 (6)
C14—C15—C16	120.2 (6)	C65—C66—H66	120.6
C14—C15—H15	119.9	C61—C66—H66	120.6
C16—C15—H15	119.9	C76—C71—C72	116.7 (5)
C15—C16—C11	119.0 (6)	C76—C71—Au	123.2 (4)
C15—C16—H16	120.5	C72—C71—Au	118.9 (4)
C11—C16—H16	120.5	F1—C72—C71	120.5 (5)
C26—C21—C22	120.4 (5)	F1—C72—C73	117.5 (5)
C26—C21—P1	118.2 (4)	C71—C72—C73	122.0 (5)
C22—C21—P1	121.3 (4)	F2—C73—C74	119.4 (5)
C21—C22—C23	118.4 (6)	F2—C73—C72	120.4 (5)
C21—C22—H22	120.8	C74—C73—C72	120.1 (5)
C23—C22—H22	120.8	F3—C74—C73	121.0 (5)
C24—C23—C22	120.9 (6)	F3—C74—C75	120.2 (5)
C24—C23—H23	119.5	C73—C74—C75	118.8 (5)
C22—C23—H23	119.5	F4—C75—C76	121.4 (5)
C23—C24—C25	120.8 (6)	F4—C75—C74	119.2 (5)
C23—C24—H24	119.6	C76—C75—C74	119.5 (5)
C25—C24—H24	119.6	F5—C76—C75	117.6 (5)
C24—C25—C26	119.5 (6)	F5—C76—C71	119.5 (5)
C24—C25—H25	120.2	C75—C76—C71	122.8 (5)
C26—C25—H25	120.2	C82—C81—C86	118.0 (6)
C21—C26—C25	120.0 (6)	C82—C81—Au	124.4 (5)
C21—C26—H26	120.0	C86—C81—Au	117.5 (4)
C25—C26—H26	120.0	F6—C82—C81	120.7 (5)
C36—C31—C32	119.0 (5)	F6—C82—C83	117.6 (6)
C36—C31—S1	125.6 (4)	C81—C82—C83	121.8 (7)
C32—C31—S1	115.4 (4)	F7—C83—C84	120.2 (6)
C33—C32—C31	119.2 (6)	F7—C83—C82	120.3 (7)
C33—C32—H32	120.4	C84—C83—C82	119.4 (7)
C31—C32—H32	120.4	F8—C84—C83	119.9 (7)
C34—C33—C32	120.4 (6)	F8—C84—C85	119.6 (7)
C34—C33—H33	119.8	C83—C84—C85	120.5 (6)
C32—C33—H33	119.8	F9—C85—C84	121.5 (6)
C35—C34—C33	120.6 (6)	F9—C85—C86	120.0 (7)
C35—C34—H34	119.7	C84—C85—C86	118.5 (7)
C33—C34—H34	119.7	F10—C86—C81	121.3 (5)
C34—C35—C36	119.7 (6)	F10—C86—C85	116.9 (6)
C34—C35—H35	120.1	C81—C86—C85	121.7 (7)
C36—C35—H35	120.1	O4—Cl1—O1	112.2 (4)
C35—C36—C31	121.1 (6)	O4—Cl1—O2	111.1 (3)
C35—C36—H36	119.5	O1—Cl1—O2	109.0 (3)
C31—C36—H36	119.5	O4—Cl1—O3	107.0 (4)
C42—C41—C46	121.0 (5)	O1—Cl1—O3	108.5 (3)
C42—C41—P2	118.1 (4)	O2—Cl1—O3	109.0 (3)
C46—C41—P2	120.8 (4)	Cl3—C99—Cl4	110.0 (5)
C43—C42—C41	118.0 (6)	Cl3—C99—Cl2	112.3 (6)
C43—C42—H42	121.0	Cl4—C99—Cl2	109.6 (5)
C41—C42—H42	121.0	Cl3—C99—H99	108.3
C44—C43—C42	120.5 (7)	Cl4—C99—H99	108.3
C44—C43—H43	119.8	Cl2—C99—H99	108.3

C71—Au—P1—C21	139.7 (3)	Au—P2—C51—C52	145.4 (4)
P2—Au—P1—C21	−32.4 (2)	C56—C51—C52—C53	0.8 (8)
C71—Au—P1—C11	−98.5 (2)	P2—C51—C52—C53	177.5 (5)
P2—Au—P1—C11	89.43 (17)	C51—C52—C53—C54	0.4 (9)
C71—Au—P1—C1	19.1 (3)	C52—C53—C54—C55	−0.1 (11)
P2—Au—P1—C1	−152.9 (2)	C53—C54—C55—C56	−1.4 (12)
C81—Au—P2—C51	124.4 (2)	C54—C55—C56—C51	2.7 (10)
P1—Au—P2—C51	−48.0 (2)	C52—C51—C56—C55	−2.4 (9)
C81—Au—P2—C41	0.2 (2)	P2—C51—C56—C55	−179.0 (5)
P1—Au—P2—C41	−172.2 (2)	C2—S2—C61—C66	−34.3 (6)
C81—Au—P2—C2	−114.8 (2)	C2—S2—C61—C62	146.9 (4)
P1—Au—P2—C2	72.73 (19)	C66—C61—C62—C63	−0.4 (8)
C31—S1—C1—P1	144.2 (3)	S2—C61—C62—C63	178.4 (5)
C21—P1—C1—S1	148.1 (3)	C61—C62—C63—C64	1.8 (9)
C11—P1—C1—S1	35.3 (3)	C62—C63—C64—C65	−1.2 (11)
Au—P1—C1—S1	−84.6 (3)	C63—C64—C65—C66	−0.8 (11)
C61—S2—C2—P2	−161.4 (3)	C64—C65—C66—C61	2.2 (10)
C51—P2—C2—S2	160.3 (3)	C62—C61—C66—C65	−1.5 (9)
C41—P2—C2—S2	−87.6 (3)	S2—C61—C66—C65	179.8 (5)
Au—P2—C2—S2	32.8 (3)	C81—Au—C71—C76	−69.7 (5)
C21—P1—C11—C12	138.9 (4)	P1—Au—C71—C76	101.8 (4)
C1—P1—C11—C12	−110.7 (4)	P2—Au—C71—C76	−120.4 (6)
Au—P1—C11—C12	11.9 (4)	C81—Au—C71—C72	97.5 (4)
C21—P1—C11—C16	−43.4 (5)	P1—Au—C71—C72	−90.9 (3)
C1—P1—C11—C16	66.9 (4)	P2—Au—C71—C72	46.9 (9)
Au—P1—C11—C16	−170.5 (4)	C76—C71—C72—F1	−179.9 (5)
C16—C11—C12—C13	1.5 (7)	Au—C71—C72—F1	12.0 (6)
P1—C11—C12—C13	179.1 (4)	C76—C71—C72—C73	−0.1 (6)
C11—C12—C13—C14	−1.7 (7)	Au—C71—C72—C73	−168.2 (4)
C12—C13—C14—C15	−0.1 (9)	F1—C72—C73—F2	−1.8 (7)
C13—C14—C15—C16	2.0 (10)	C71—C72—C73—F2	178.5 (5)
C14—C15—C16—C11	−2.2 (10)	F1—C72—C73—C74	179.9 (5)
C12—C11—C16—C15	0.4 (8)	C71—C72—C73—C74	0.2 (7)
P1—C11—C16—C15	−177.3 (5)	F2—C73—C74—F3	1.0 (8)
C11—P1—C21—C26	154.3 (4)	C72—C73—C74—F3	179.3 (4)
C1—P1—C21—C26	42.9 (5)	F2—C73—C74—C75	−180.0 (5)
Au—P1—C21—C26	−82.7 (4)	C72—C73—C74—C75	−1.7 (8)
C11—P1—C21—C22	−28.8 (5)	F3—C74—C75—F4	1.8 (8)
C1—P1—C21—C22	−140.3 (5)	C73—C74—C75—F4	−177.3 (5)
Au—P1—C21—C22	94.1 (4)	F3—C74—C75—C76	−177.8 (5)
C26—C21—C22—C23	0.9 (8)	C73—C74—C75—C76	3.1 (8)
P1—C21—C22—C23	−175.9 (4)	F4—C75—C76—F5	−2.7 (8)
C21—C22—C23—C24	−0.4 (8)	C74—C75—C76—F5	176.9 (5)
C22—C23—C24—C25	−0.7 (10)	F4—C75—C76—C71	177.2 (5)
C23—C24—C25—C26	1.2 (10)	C74—C75—C76—C71	−3.2 (8)
C22—C21—C26—C25	−0.5 (8)	C72—C71—C76—F5	−178.4 (4)
P1—C21—C26—C25	176.4 (4)	Au—C71—C76—F5	−10.9 (7)
C24—C25—C26—C21	−0.6 (9)	C72—C71—C76—C75	1.7 (8)
C1—S1—C31—C36	19.8 (6)	Au—C71—C76—C75	169.2 (4)
C1—S1—C31—C32	−162.8 (4)	C71—Au—C81—C82	−67.2 (4)
C36—C31—C32—C33	−0.1 (8)	P2—Au—C81—C82	103.7 (4)
S1—C31—C32—C33	−177.6 (4)	C71—Au—C81—C86	109.3 (5)
C31—C32—C33—C34	−1.1 (9)	P2—Au—C81—C86	−79.8 (4)
C32—C33—C34—C35	1.8 (10)	C86—C81—C82—F6	−179.0 (6)
C33—C34—C35—C36	−1.3 (11)	Au—C81—C82—F6	−2.5 (7)
C34—C35—C36—C31	0.1 (10)	C86—C81—C82—C83	1.2 (7)
C32—C31—C36—C35	0.6 (9)	Au—C81—C82—C83	177.7 (4)
S1—C31—C36—C35	177.9 (5)	F6—C82—C83—F7	−1.9 (7)
C51—P2—C41—C42	−35.7 (5)	C81—C82—C83—F7	177.8 (6)
C2—P2—C41—C42	−149.5 (4)	F6—C82—C83—C84	179.3 (7)
Au—P2—C41—C42	95.3 (4)	C81—C82—C83—C84	−0.9 (8)
C51—P2—C41—C46	147.6 (5)	F7—C83—C84—F8	0.3 (11)
C2—P2—C41—C46	33.9 (5)	C82—C83—C84—F8	179.0 (6)
Au—P2—C41—C46	−81.3 (5)	F7—C83—C84—C85	−178.5 (7)
C46—C41—C42—C43	1.6 (8)	C82—C83—C84—C85	0.3 (11)
P2—C41—C42—C43	−175.0 (5)	F8—C84—C85—F9	0.3 (13)
C41—C42—C43—C44	−1.3 (9)	C83—C84—C85—F9	179.0 (7)
C42—C43—C44—C45	1.8 (11)	F8—C84—C85—C86	−178.8 (6)
C43—C44—C45—C46	−2.6 (11)	C83—C84—C85—C86	0.0 (13)
C44—C45—C46—C41	2.9 (10)	C82—C81—C86—F10	179.6 (5)
C42—C41—C46—C45	−2.4 (9)	Au—C81—C86—F10	2.9 (8)
P2—C41—C46—C45	174.1 (5)	C82—C81—C86—C85	−0.9 (9)
C41—P2—C51—C56	90.2 (5)	Au—C81—C86—C85	−177.7 (5)
C2—P2—C51—C56	−157.6 (4)	F9—C85—C86—F10	0.7 (10)
Au—P2—C51—C56	−37.9 (5)	C84—C85—C86—F10	179.8 (7)
C41—P2—C51—C52	−86.5 (5)	F9—C85—C86—C81	−178.7 (6)
C2—P2—C51—C52	25.7 (5)	C84—C85—C86—C81	0.4 (11)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C2—H2A···O3	0.99	2.49	3.118 (7)	121
C52—H52···O3	0.95	2.41	3.353 (8)	171
C66—H66···O3	0.95	2.61	3.473 (8)	152
C36—H36···O1ⁱ	0.95	2.60	3.454 (8)	149
C1—H1A···O2ⁱ	0.99	2.59	3.345 (8)	133
C26—H26···O2ⁱ	0.95	2.67	3.605 (8)	167
C36—H36···O2ⁱ	0.95	2.60	3.487 (7)	156
C14—H14···O2ⁱⁱ	0.95	2.61	3.328 (7)	133
C15—H15···O4ⁱⁱ	0.95	2.46	3.380 (8)	163

Symmetry codes: (i) −x+1, y−1/2, −z+3/2; (ii) −x, y−1/2, −z+3/2.

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