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Transition-metal complexes bearing fluorinated phosphane and thiol­ate ligands has been an area of study in recent years and the chemical context of the current work is related to the metal-assisted functionalization of fluorinated derivatives. The cis and trans isomers of the square-planar complex bis­[(penta­fluoro­phen­yl)di­phenyl­phos­phane-κP]bis(2,3,5,6-tetra­fluoro­benzene­thiol­ato-κS)plati­num(II), [Pt(C6HF4S)2{P(C6H5)2(C6F5)}2], have been crystallized from a single chromatographic fraction and characterized by X-ray diffraction analysis. The stabilization of the cis isomer results from weak intra­molecular π-stacking inter­actions and possibly from the formation of a C—F...Pt contact, characterized by an F...Pt separation of 2.957 (6) Å. The natural bond orbital analysis (NBO) for this isomer confirms that the corresponding F → Pt charge transfer accounts for 6.92 kcal mol−1 in the isomer stabilization. Such inter­actions are not present in the centrosymmetric trans isomer.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229616003132/ly3024sup1.cif
Contains datablocks trans, cis, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229616003132/ly3024transsup2.hkl
Contains datablock trans

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229616003132/ly3024sup3.pdf
Supplementary material

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229616003132/ly3024cissup4.hkl
Contains datablock cis

CCDC references: 1455146; 1455145

Computing details top

For both compounds, data collection: XSCANS (Bruker, 1997); cell refinement: XSCANS (Bruker, 1997); data reduction: XSCANS (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).

(trans) Bis[(pentafluorophenyl)diphenylphosphane-κP]bis(2,3,5,6-tetrafluorophenylthiolato-κS)platinum(II) top
Crystal data top
[Pt(C6HF4S)2(C18H10F5P)2]Z = 1
Mr = 1261.80F(000) = 612
Triclinic, P1Dx = 1.826 Mg m3
a = 10.3553 (8) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.5983 (10) ÅCell parameters from 81 reflections
c = 12.4594 (8) Åθ = 4.0–13.8°
α = 114.574 (6)°µ = 3.33 mm1
β = 104.400 (6)°T = 298 K
γ = 99.442 (5)°Irregular_block, yellow
V = 1147.61 (17) Å30.6 × 0.5 × 0.4 mm
Data collection top
Bruker P4
diffractometer
6346 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube, FN4Rint = 0.019
Graphite monochromatorθmax = 30.0°, θmin = 1.9°
2θ/ω scansh = 149
Absorption correction: ψ scan
(XSCANS; Bruker, 1997)
k = 1313
Tmin = 0.468, Tmax = 0.730l = 1717
11452 measured reflections3 standard reflections every 97 reflections
6346 independent reflections intensity decay: 1%
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.022H-atom parameters constrained
wR(F2) = 0.057 w = 1/[σ2(Fo2) + (0.0356P)2 + 0.248P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max < 0.001
6346 reflectionsΔρmax = 0.88 e Å3
323 parametersΔρmin = 0.91 e Å3
0 restraintsExtinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 constraintsExtinction coefficient: 0.0105 (6)
Primary atom site location: structure-invariant direct methods
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pt10.00000.00000.00000.02829 (4)
S10.03421 (6)0.05262 (6)0.16714 (5)0.04019 (11)
P10.19274 (5)0.20958 (6)0.10904 (5)0.03178 (9)
C10.0125 (3)0.0703 (3)0.2857 (2)0.0461 (5)
C20.0583 (4)0.1060 (5)0.4105 (3)0.0650 (8)
F20.1579 (2)0.0446 (3)0.4353 (2)0.0817 (7)
C30.0297 (5)0.2023 (7)0.5090 (3)0.0982 (17)
F30.1059 (4)0.2318 (6)0.6266 (2)0.1498 (18)
C40.0725 (7)0.2667 (8)0.4909 (4)0.115 (2)
H4A0.09050.33290.55840.137*
C50.1465 (5)0.2292 (6)0.3690 (4)0.0885 (14)
F50.2516 (4)0.2847 (5)0.3432 (3)0.1268 (14)
C60.1182 (3)0.1334 (4)0.2680 (3)0.0544 (6)
F60.1969 (2)0.1017 (2)0.15250 (17)0.0601 (4)
C70.2938 (2)0.2328 (3)0.2635 (2)0.0418 (5)
C80.3523 (3)0.1231 (3)0.2635 (3)0.0508 (6)
F80.3361 (2)0.0103 (2)0.1539 (2)0.0627 (4)
C90.4262 (4)0.1256 (4)0.3736 (4)0.0707 (10)
F90.4791 (3)0.0165 (4)0.3672 (3)0.1100 (10)
C100.4413 (5)0.2366 (5)0.4876 (4)0.0830 (13)
F100.5074 (4)0.2374 (4)0.5942 (3)0.1328 (15)
C110.3849 (5)0.3451 (4)0.4919 (3)0.0738 (11)
F110.3970 (4)0.4534 (3)0.6030 (2)0.1135 (12)
C120.3114 (3)0.3428 (3)0.3809 (2)0.0544 (6)
F120.2578 (3)0.4521 (2)0.39420 (18)0.0784 (6)
C130.3279 (2)0.2361 (3)0.0427 (2)0.0400 (4)
C140.4620 (3)0.2315 (4)0.0897 (4)0.0657 (9)
H14A0.48800.21620.15920.079*
C150.5581 (4)0.2500 (6)0.0323 (6)0.0942 (16)
H15A0.64760.24540.06360.113*
C160.5244 (5)0.2743 (6)0.0670 (5)0.0870 (13)
H16A0.58990.28590.10410.104*
C170.3932 (4)0.2819 (5)0.1133 (4)0.0788 (11)
H17A0.36940.29900.18200.095*
C180.2956 (3)0.2642 (4)0.0579 (3)0.0613 (8)
H18A0.20720.27140.08900.074*
C190.1348 (2)0.3693 (2)0.1374 (2)0.0351 (4)
C200.2282 (3)0.5031 (3)0.1751 (3)0.0493 (5)
H20A0.32190.51180.18560.059*
C210.1806 (3)0.6235 (3)0.1970 (3)0.0538 (6)
H21A0.24310.71330.22310.065*
C220.0423 (3)0.6110 (3)0.1804 (3)0.0519 (6)
H22A0.01150.69220.19520.062*
C230.0513 (3)0.4787 (3)0.1419 (3)0.0527 (6)
H23A0.14500.47070.13080.063*
C240.0055 (3)0.3573 (3)0.1196 (2)0.0428 (5)
H24A0.06880.26780.09280.051*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.03238 (6)0.02482 (6)0.02739 (5)0.01034 (3)0.00919 (3)0.01241 (4)
S10.0497 (3)0.0372 (3)0.0370 (2)0.0137 (2)0.0120 (2)0.0224 (2)
P10.0324 (2)0.0285 (2)0.0324 (2)0.01009 (17)0.00848 (17)0.01415 (17)
C10.0512 (12)0.0526 (13)0.0355 (10)0.0127 (10)0.0166 (9)0.0223 (9)
C20.0610 (17)0.095 (3)0.0398 (12)0.0242 (16)0.0171 (12)0.0338 (15)
F20.0718 (13)0.134 (2)0.0564 (11)0.0433 (14)0.0199 (9)0.0576 (13)
C30.098 (3)0.154 (5)0.0358 (14)0.054 (3)0.0247 (17)0.033 (2)
F30.147 (3)0.255 (5)0.0391 (11)0.101 (3)0.0306 (15)0.0491 (19)
C40.133 (4)0.164 (6)0.0507 (19)0.088 (4)0.046 (3)0.032 (3)
C50.099 (3)0.118 (4)0.0577 (19)0.066 (3)0.039 (2)0.032 (2)
F50.146 (3)0.172 (3)0.0840 (18)0.119 (3)0.0565 (19)0.046 (2)
C60.0622 (16)0.0645 (17)0.0420 (12)0.0261 (13)0.0223 (11)0.0255 (12)
F60.0706 (11)0.0722 (11)0.0492 (8)0.0377 (9)0.0231 (8)0.0325 (8)
C70.0400 (10)0.0398 (11)0.0370 (10)0.0059 (8)0.0035 (8)0.0186 (8)
C80.0435 (12)0.0508 (14)0.0547 (14)0.0114 (10)0.0045 (10)0.0305 (11)
F80.0654 (11)0.0580 (10)0.0738 (12)0.0347 (9)0.0230 (9)0.0346 (9)
C90.0613 (17)0.069 (2)0.075 (2)0.0117 (15)0.0053 (15)0.0482 (18)
F90.113 (2)0.107 (2)0.119 (2)0.0505 (18)0.0016 (17)0.0782 (19)
C100.086 (2)0.074 (2)0.0580 (18)0.0091 (19)0.0195 (17)0.0417 (17)
F100.160 (3)0.108 (2)0.0763 (16)0.003 (2)0.0426 (18)0.0597 (17)
C110.094 (3)0.0574 (17)0.0368 (12)0.0106 (17)0.0045 (14)0.0207 (12)
F110.179 (3)0.0762 (15)0.0353 (9)0.0007 (17)0.0061 (13)0.0145 (9)
C120.0680 (17)0.0428 (12)0.0376 (11)0.0034 (11)0.0078 (11)0.0171 (10)
F120.127 (2)0.0553 (11)0.0442 (9)0.0364 (12)0.0261 (11)0.0147 (8)
C130.0351 (9)0.0382 (10)0.0454 (11)0.0107 (8)0.0148 (8)0.0185 (8)
C140.0433 (13)0.086 (2)0.095 (2)0.0274 (14)0.0295 (15)0.063 (2)
C150.058 (2)0.130 (4)0.159 (5)0.051 (2)0.064 (3)0.103 (4)
C160.074 (2)0.109 (3)0.120 (4)0.038 (2)0.067 (3)0.070 (3)
C170.070 (2)0.105 (3)0.078 (2)0.016 (2)0.0378 (19)0.056 (2)
C180.0445 (13)0.086 (2)0.0656 (17)0.0137 (13)0.0196 (12)0.0488 (17)
C190.0385 (9)0.0281 (9)0.0375 (9)0.0120 (7)0.0115 (7)0.0151 (7)
C200.0493 (13)0.0339 (11)0.0621 (15)0.0101 (9)0.0204 (11)0.0211 (10)
C210.0694 (17)0.0317 (11)0.0635 (16)0.0150 (11)0.0276 (13)0.0233 (11)
C220.0755 (18)0.0395 (12)0.0534 (13)0.0307 (12)0.0282 (13)0.0255 (10)
C230.0528 (14)0.0510 (14)0.0602 (15)0.0280 (12)0.0223 (12)0.0261 (12)
C240.0412 (10)0.0348 (10)0.0508 (12)0.0131 (8)0.0160 (9)0.0184 (9)
Geometric parameters (Å, º) top
Pt1—S1i2.3318 (5)C10—C111.360 (7)
Pt1—S12.3318 (5)C11—F111.339 (5)
Pt1—P12.3345 (6)C11—C121.391 (4)
Pt1—P1i2.3345 (6)C12—F121.332 (4)
S1—C11.753 (3)C13—C181.381 (4)
P1—C191.814 (2)C13—C141.384 (4)
P1—C131.833 (2)C14—C151.395 (5)
P1—C71.838 (2)C14—H14A0.9300
C1—C61.392 (4)C15—C161.341 (7)
C1—C21.397 (4)C15—H15A0.9300
C2—F21.346 (4)C16—C171.368 (6)
C2—C31.369 (5)C16—H16A0.9300
C3—F31.354 (4)C17—C181.388 (4)
C3—C41.372 (7)C17—H17A0.9300
C4—C51.368 (6)C18—H18A0.9300
C4—H4A0.9300C19—C241.390 (3)
C5—F51.352 (5)C19—C201.392 (3)
C5—C61.385 (4)C20—C211.389 (4)
C6—F61.332 (3)C20—H20A0.9300
C7—C121.383 (4)C21—C221.371 (5)
C7—C81.397 (4)C21—H21A0.9300
C8—F81.335 (4)C22—C231.378 (4)
C8—C91.382 (4)C22—H22A0.9300
C9—F91.340 (5)C23—C241.387 (4)
C9—C101.367 (6)C23—H23A0.9300
C10—F101.330 (4)C24—H24A0.9300
S1i—Pt1—S1180.0F11—C11—C10120.3 (3)
S1i—Pt1—P185.67 (2)F11—C11—C12119.4 (4)
S1—Pt1—P194.33 (2)C10—C11—C12120.3 (3)
S1i—Pt1—P1i94.33 (2)F12—C12—C7121.8 (2)
S1—Pt1—P1i85.67 (2)F12—C12—C11116.1 (3)
P1—Pt1—P1i180.0C7—C12—C11122.0 (3)
C1—S1—Pt1109.92 (9)C18—C13—C14118.1 (3)
C19—P1—C13102.55 (11)C18—C13—P1118.7 (2)
C19—P1—C7107.31 (11)C14—C13—P1123.2 (2)
C13—P1—C7103.00 (11)C13—C14—C15119.7 (3)
C19—P1—Pt1110.04 (7)C13—C14—H14A120.1
C13—P1—Pt1121.48 (8)C15—C14—H14A120.1
C7—P1—Pt1111.35 (8)C16—C15—C14121.6 (4)
C6—C1—C2115.5 (3)C16—C15—H15A119.2
C6—C1—S1126.4 (2)C14—C15—H15A119.2
C2—C1—S1118.1 (2)C15—C16—C17119.6 (3)
F2—C2—C3118.7 (3)C15—C16—H16A120.2
F2—C2—C1119.4 (3)C17—C16—H16A120.2
C3—C2—C1121.9 (4)C16—C17—C18120.1 (4)
F3—C3—C2117.4 (4)C16—C17—H17A120.0
F3—C3—C4120.5 (4)C18—C17—H17A120.0
C2—C3—C4122.1 (4)C13—C18—C17120.9 (3)
C5—C4—C3116.9 (4)C13—C18—H18A119.5
C5—C4—H4A121.5C17—C18—H18A119.5
C3—C4—H4A121.5C24—C19—C20119.5 (2)
F5—C5—C4120.5 (4)C24—C19—P1119.44 (16)
F5—C5—C6117.6 (4)C20—C19—P1121.09 (18)
C4—C5—C6121.9 (4)C21—C20—C19119.6 (3)
F6—C6—C5117.7 (3)C21—C20—H20A120.2
F6—C6—C1120.7 (2)C19—C20—H20A120.2
C5—C6—C1121.5 (3)C22—C21—C20120.5 (3)
C12—C7—C8115.7 (2)C22—C21—H21A119.8
C12—C7—P1127.2 (2)C20—C21—H21A119.8
C8—C7—P1116.92 (19)C21—C22—C23120.4 (2)
F8—C8—C9118.1 (3)C21—C22—H22A119.8
F8—C8—C7119.6 (2)C23—C22—H22A119.8
C9—C8—C7122.4 (3)C22—C23—C24119.9 (3)
F9—C9—C10120.6 (3)C22—C23—H23A120.0
F9—C9—C8119.5 (4)C24—C23—H23A120.0
C10—C9—C8119.9 (3)C23—C24—C19120.2 (2)
F10—C10—C11119.8 (4)C23—C24—H24A119.9
F10—C10—C9120.5 (4)C19—C24—H24A119.9
C11—C10—C9119.7 (3)
Pt1—S1—C1—C633.1 (3)F10—C10—C11—F110.7 (7)
Pt1—S1—C1—C2149.4 (2)C9—C10—C11—F11179.0 (4)
C6—C1—C2—F2177.1 (3)F10—C10—C11—C12177.8 (4)
S1—C1—C2—F20.7 (5)C9—C10—C11—C120.5 (6)
C6—C1—C2—C33.1 (6)C8—C7—C12—F12178.3 (3)
S1—C1—C2—C3179.2 (4)P1—C7—C12—F122.7 (4)
F2—C2—C3—F31.1 (8)C8—C7—C12—C111.1 (4)
C1—C2—C3—F3178.8 (5)P1—C7—C12—C11176.7 (3)
F2—C2—C3—C4178.5 (6)F11—C11—C12—F120.3 (5)
C1—C2—C3—C41.7 (9)C10—C11—C12—F12178.8 (4)
F3—C3—C4—C5178.8 (6)F11—C11—C12—C7179.1 (3)
C2—C3—C4—C50.7 (11)C10—C11—C12—C70.6 (6)
C3—C4—C5—F5178.1 (6)C19—P1—C13—C1851.8 (3)
C3—C4—C5—C61.5 (10)C7—P1—C13—C18163.2 (2)
F5—C5—C6—F60.4 (7)Pt1—P1—C13—C1871.4 (3)
C4—C5—C6—F6179.2 (6)C19—P1—C13—C14127.2 (3)
F5—C5—C6—C1179.6 (4)C7—P1—C13—C1415.8 (3)
C4—C5—C6—C10.0 (8)Pt1—P1—C13—C14109.6 (3)
C2—C1—C6—F6176.9 (3)C18—C13—C14—C152.2 (6)
S1—C1—C6—F60.6 (4)P1—C13—C14—C15178.8 (4)
C2—C1—C6—C52.3 (5)C13—C14—C15—C160.9 (8)
S1—C1—C6—C5179.8 (4)C14—C15—C16—C170.3 (9)
C19—P1—C7—C126.2 (3)C15—C16—C17—C180.2 (8)
C13—P1—C7—C12114.0 (3)C14—C13—C18—C172.4 (5)
Pt1—P1—C7—C12114.3 (2)P1—C13—C18—C17178.6 (3)
C19—P1—C7—C8178.2 (2)C16—C17—C18—C131.2 (7)
C13—P1—C7—C870.4 (2)C13—P1—C19—C24144.19 (19)
Pt1—P1—C7—C861.3 (2)C7—P1—C19—C24107.7 (2)
C12—C7—C8—F8177.8 (3)Pt1—P1—C19—C2413.6 (2)
P1—C7—C8—F81.7 (3)C13—P1—C19—C2035.0 (2)
C12—C7—C8—C91.5 (4)C7—P1—C19—C2073.1 (2)
P1—C7—C8—C9177.6 (3)Pt1—P1—C19—C20165.59 (19)
F8—C8—C9—F90.2 (5)C24—C19—C20—C211.3 (4)
C7—C8—C9—F9179.6 (3)P1—C19—C20—C21179.5 (2)
F8—C8—C9—C10177.9 (3)C19—C20—C21—C220.7 (5)
C7—C8—C9—C101.5 (5)C20—C21—C22—C230.0 (5)
F9—C9—C10—F100.8 (7)C21—C22—C23—C240.0 (5)
C8—C9—C10—F10177.3 (4)C22—C23—C24—C190.7 (4)
F9—C9—C10—C11179.0 (4)C20—C19—C24—C231.3 (4)
C8—C9—C10—C110.9 (6)P1—C19—C24—C23179.5 (2)
Symmetry code: (i) x, y, z.
(cis) Bis[(pentafluorophenyl)diphenylphosphane-κP]bis(2,3,5,6-tetrafluorophenylthiolato-κS)platinum(II) top
Crystal data top
[Pt(C6HF4S)2(C18H10F5P)2]Dx = 1.868 Mg m3
Mr = 1261.80Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, PbcaCell parameters from 84 reflections
a = 20.348 (3) Åθ = 3.4–13.0°
b = 19.511 (2) ŵ = 3.40 mm1
c = 22.6059 (18) ÅT = 298 K
V = 8974.7 (17) Å3Plate, yellow
Z = 80.65 × 0.26 × 0.08 mm
F(000) = 4896
Data collection top
Bruker P4
diffractometer
4829 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube, FN4Rint = 0.049
Graphite monochromatorθmax = 25.0°, θmin = 2.0°
ω scansh = 241
Absorption correction: ψ scan
(XSCANS; Bruker, 1997)
k = 234
Tmin = 0.200, Tmax = 0.339l = 126
10953 measured reflections3 standard reflections every 97 reflections
7858 independent reflections intensity decay: 1%
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.055Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.155H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0758P)2 + 28.3359P]
where P = (Fo2 + 2Fc2)/3
7858 reflections(Δ/σ)max = 0.002
640 parametersΔρmax = 1.73 e Å3
0 restraintsΔρmin = 2.06 e Å3
0 constraints
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pt10.26305 (2)0.32364 (2)0.50273 (2)0.03623 (14)
S10.15478 (13)0.35885 (15)0.52803 (10)0.0550 (7)
S20.29034 (13)0.31330 (13)0.60341 (9)0.0468 (6)
P10.37043 (12)0.28949 (12)0.49139 (10)0.0413 (5)
P20.22397 (12)0.31423 (12)0.40789 (9)0.0392 (5)
C10.1419 (5)0.3411 (5)0.6032 (4)0.049 (2)
C20.1361 (5)0.2751 (5)0.6260 (4)0.052 (2)
F20.1439 (3)0.2211 (3)0.5893 (2)0.0713 (17)
C30.1280 (5)0.2630 (5)0.6860 (4)0.051 (2)
F30.1270 (3)0.1965 (3)0.7042 (3)0.0726 (17)
C40.1207 (5)0.3157 (6)0.7255 (4)0.057 (3)
H4A0.11420.30740.76550.069*
C50.1234 (6)0.3803 (6)0.7040 (4)0.064 (3)
F50.1163 (4)0.4329 (3)0.7414 (3)0.094 (2)
C60.1341 (5)0.3927 (5)0.6453 (4)0.050 (2)
F60.1396 (3)0.4591 (3)0.6282 (3)0.0753 (18)
C70.3001 (5)0.3947 (5)0.6347 (4)0.052 (2)
C80.3125 (6)0.3967 (7)0.6951 (5)0.075 (3)
F80.3159 (5)0.3371 (5)0.7252 (3)0.119 (3)
C90.3247 (8)0.4561 (9)0.7238 (5)0.102 (5)
F90.3368 (7)0.4541 (6)0.7826 (4)0.193 (6)
C100.3241 (8)0.5183 (8)0.6959 (7)0.104 (5)
H10A0.33290.55890.71600.125*
C110.3102 (6)0.5176 (6)0.6378 (6)0.079 (4)
F110.3085 (4)0.5774 (4)0.6063 (4)0.117 (3)
C120.2994 (5)0.4586 (5)0.6075 (5)0.059 (3)
F120.2867 (4)0.4635 (3)0.5484 (3)0.0784 (19)
C130.4221 (4)0.3448 (5)0.5380 (4)0.044 (2)
C140.4516 (5)0.3260 (6)0.5908 (5)0.062 (3)
F140.4503 (3)0.2616 (3)0.6104 (3)0.0717 (18)
C150.4809 (5)0.3732 (6)0.6289 (5)0.062 (3)
F150.5071 (4)0.3522 (4)0.6802 (3)0.102 (3)
C160.4810 (5)0.4416 (6)0.6142 (5)0.066 (3)
F160.5095 (4)0.4873 (4)0.6506 (4)0.102 (3)
C170.4532 (5)0.4624 (5)0.5622 (5)0.057 (3)
F170.4529 (3)0.5290 (3)0.5481 (3)0.0813 (19)
C180.4253 (5)0.4147 (5)0.5264 (4)0.050 (2)
F180.3962 (3)0.4391 (3)0.4758 (2)0.0571 (14)
C190.3851 (5)0.2014 (5)0.5145 (4)0.043 (2)
C200.3359 (6)0.1593 (5)0.5321 (5)0.068 (3)
H20A0.29370.17680.53710.081*
C210.3478 (7)0.0907 (6)0.5429 (5)0.082 (4)
H21A0.31400.06190.55520.099*
C220.4121 (7)0.0648 (6)0.5351 (5)0.080 (4)
H22A0.42070.01860.54160.096*
C230.4614 (6)0.1078 (6)0.5179 (5)0.068 (3)
H23A0.50390.09090.51370.081*
C240.4493 (6)0.1743 (5)0.5070 (4)0.059 (3)
H24B0.48320.20280.49460.070*
C250.4118 (5)0.2879 (4)0.4200 (4)0.043 (2)
C260.3930 (5)0.2365 (5)0.3816 (4)0.055 (3)
H26B0.36180.20460.39350.066*
C270.4205 (6)0.2318 (6)0.3247 (5)0.072 (3)
H27A0.40700.19770.29870.087*
C280.4677 (7)0.2784 (7)0.3081 (5)0.081 (4)
H28A0.48520.27630.27020.097*
C290.4889 (6)0.3271 (7)0.3458 (6)0.079 (4)
H29A0.52170.35730.33390.095*
C300.4624 (5)0.3328 (5)0.4024 (5)0.066 (3)
H30A0.47800.36600.42840.079*
C310.1518 (4)0.3691 (5)0.3918 (4)0.041 (2)
C320.1571 (5)0.4378 (6)0.4037 (4)0.054 (3)
F320.2117 (3)0.4642 (3)0.4288 (3)0.0704 (16)
C330.1096 (6)0.4858 (6)0.3878 (4)0.063 (3)
F330.1189 (4)0.5523 (4)0.3988 (3)0.092 (2)
C340.0540 (6)0.4630 (7)0.3592 (5)0.076 (4)
F340.0078 (4)0.5082 (4)0.3440 (4)0.125 (3)
C350.0466 (5)0.3949 (7)0.3476 (5)0.068 (3)
F350.0071 (3)0.3726 (5)0.3192 (3)0.115 (3)
C360.0949 (5)0.3498 (6)0.3626 (4)0.060 (3)
F360.0857 (3)0.2837 (4)0.3474 (3)0.0768 (19)
C370.1969 (4)0.2253 (5)0.4026 (4)0.044 (2)
C380.1514 (5)0.2021 (6)0.4433 (5)0.065 (3)
H38A0.13160.23340.46870.078*
C390.1349 (7)0.1345 (7)0.4473 (6)0.089 (4)
H39A0.10410.11960.47480.106*
C400.1651 (8)0.0882 (7)0.4092 (7)0.099 (5)
H40A0.15450.04190.41180.119*
C410.2093 (7)0.1087 (6)0.3686 (6)0.088 (4)
H41A0.22790.07700.34280.105*
C420.2273 (5)0.1779 (5)0.3652 (4)0.056 (3)
H42A0.25910.19210.33840.067*
C430.2708 (4)0.3379 (5)0.3423 (4)0.043 (2)
C440.2544 (5)0.3149 (5)0.2866 (4)0.050 (2)
H44A0.22110.28250.28260.060*
C450.2860 (6)0.3387 (6)0.2369 (4)0.063 (3)
H45A0.27640.32070.19980.075*
C460.3330 (5)0.3904 (6)0.2436 (5)0.067 (3)
H46A0.35420.40780.21040.080*
C470.3480 (5)0.4155 (6)0.2976 (5)0.067 (3)
H47A0.37950.44980.30130.080*
C480.3168 (5)0.3903 (5)0.3473 (4)0.052 (2)
H48A0.32660.40850.38430.062*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.0366 (2)0.0371 (2)0.03498 (19)0.00151 (15)0.00225 (14)0.00068 (15)
S10.0498 (15)0.0742 (18)0.0411 (12)0.0151 (14)0.0052 (11)0.0123 (12)
S20.0508 (14)0.0511 (15)0.0385 (11)0.0005 (12)0.0058 (10)0.0047 (10)
P10.0386 (13)0.0376 (13)0.0476 (13)0.0030 (11)0.0040 (10)0.0017 (11)
P20.0414 (14)0.0416 (13)0.0346 (11)0.0047 (11)0.0030 (9)0.0009 (10)
C10.042 (6)0.066 (7)0.039 (5)0.005 (5)0.008 (4)0.004 (5)
C20.056 (7)0.044 (6)0.055 (6)0.009 (5)0.004 (5)0.005 (5)
F20.094 (5)0.058 (4)0.062 (3)0.004 (4)0.005 (3)0.006 (3)
C30.051 (6)0.044 (6)0.056 (6)0.006 (5)0.000 (5)0.015 (5)
F30.076 (4)0.064 (4)0.078 (4)0.004 (3)0.007 (3)0.016 (3)
C40.061 (7)0.072 (8)0.039 (5)0.001 (6)0.004 (5)0.005 (5)
C50.088 (9)0.052 (7)0.053 (6)0.008 (6)0.011 (6)0.006 (5)
F50.135 (7)0.082 (5)0.063 (4)0.013 (5)0.016 (4)0.020 (4)
C60.055 (6)0.042 (6)0.053 (6)0.000 (5)0.012 (5)0.008 (5)
F60.100 (5)0.059 (4)0.067 (4)0.010 (4)0.010 (3)0.003 (3)
C70.049 (6)0.064 (7)0.042 (5)0.002 (5)0.001 (4)0.005 (5)
C80.092 (9)0.081 (9)0.052 (6)0.010 (8)0.014 (6)0.011 (6)
F80.173 (9)0.133 (7)0.050 (4)0.028 (6)0.032 (5)0.014 (4)
C90.137 (14)0.117 (12)0.053 (7)0.020 (11)0.024 (8)0.029 (8)
F90.291 (15)0.221 (11)0.067 (5)0.069 (11)0.047 (7)0.045 (6)
C100.113 (12)0.101 (12)0.099 (11)0.004 (10)0.021 (9)0.057 (10)
C110.078 (9)0.049 (8)0.109 (10)0.002 (7)0.005 (7)0.012 (7)
F110.127 (7)0.063 (5)0.161 (8)0.003 (5)0.021 (6)0.030 (5)
C120.061 (7)0.047 (6)0.068 (7)0.001 (5)0.013 (5)0.010 (5)
F120.105 (5)0.057 (4)0.073 (4)0.002 (4)0.015 (4)0.000 (3)
C130.028 (5)0.049 (6)0.056 (5)0.004 (4)0.006 (4)0.003 (4)
C140.052 (7)0.054 (7)0.080 (7)0.003 (6)0.015 (6)0.006 (6)
F140.075 (4)0.061 (4)0.079 (4)0.011 (3)0.032 (3)0.006 (3)
C150.052 (7)0.068 (8)0.065 (6)0.006 (6)0.023 (5)0.000 (6)
F150.113 (6)0.104 (6)0.088 (5)0.002 (5)0.060 (4)0.003 (4)
C160.048 (6)0.072 (8)0.079 (7)0.013 (6)0.006 (6)0.022 (6)
F160.098 (6)0.091 (5)0.117 (6)0.023 (5)0.047 (4)0.034 (4)
C170.046 (6)0.046 (6)0.079 (7)0.008 (5)0.008 (5)0.001 (5)
F170.090 (5)0.054 (4)0.100 (5)0.017 (4)0.008 (4)0.005 (3)
C180.038 (5)0.052 (6)0.059 (6)0.006 (5)0.010 (5)0.010 (5)
F180.058 (4)0.048 (3)0.065 (3)0.001 (3)0.002 (3)0.009 (3)
C190.049 (6)0.040 (5)0.040 (4)0.004 (5)0.003 (4)0.001 (4)
C200.075 (8)0.046 (7)0.082 (8)0.014 (6)0.012 (6)0.007 (6)
C210.114 (11)0.043 (7)0.090 (9)0.018 (7)0.017 (8)0.015 (6)
C220.111 (11)0.054 (8)0.075 (8)0.024 (8)0.007 (8)0.015 (6)
C230.073 (8)0.061 (8)0.070 (7)0.027 (7)0.007 (6)0.003 (6)
C240.051 (6)0.049 (6)0.077 (7)0.007 (5)0.009 (5)0.005 (6)
C250.044 (6)0.033 (5)0.053 (5)0.003 (5)0.007 (4)0.004 (4)
C260.045 (6)0.055 (7)0.065 (6)0.003 (5)0.008 (5)0.003 (5)
C270.073 (8)0.080 (9)0.064 (7)0.005 (7)0.014 (6)0.023 (6)
C280.085 (10)0.091 (10)0.066 (7)0.014 (8)0.016 (7)0.006 (7)
C290.065 (8)0.076 (9)0.096 (9)0.003 (7)0.038 (7)0.015 (8)
C300.055 (7)0.051 (7)0.092 (8)0.003 (6)0.008 (6)0.003 (6)
C310.036 (5)0.048 (6)0.039 (5)0.002 (5)0.006 (4)0.002 (4)
C320.060 (7)0.067 (7)0.035 (5)0.001 (6)0.001 (5)0.005 (5)
F320.082 (4)0.054 (4)0.075 (4)0.004 (4)0.004 (3)0.002 (3)
C330.074 (9)0.062 (8)0.054 (6)0.013 (7)0.016 (6)0.012 (5)
F330.118 (6)0.075 (5)0.083 (4)0.030 (4)0.012 (4)0.014 (4)
C340.062 (8)0.092 (10)0.073 (7)0.036 (8)0.011 (6)0.026 (7)
F340.100 (6)0.143 (8)0.133 (7)0.068 (6)0.001 (5)0.036 (6)
C350.044 (7)0.098 (10)0.063 (6)0.007 (7)0.007 (5)0.010 (7)
F350.066 (5)0.165 (8)0.115 (6)0.024 (5)0.033 (4)0.012 (6)
C360.059 (7)0.074 (8)0.045 (5)0.005 (7)0.002 (5)0.001 (5)
F360.051 (4)0.096 (5)0.083 (4)0.012 (4)0.019 (3)0.013 (4)
C370.037 (5)0.047 (6)0.049 (5)0.011 (5)0.010 (4)0.006 (4)
C380.066 (7)0.060 (7)0.068 (7)0.023 (6)0.005 (6)0.000 (6)
C390.099 (11)0.081 (10)0.087 (9)0.031 (9)0.010 (8)0.010 (8)
C400.101 (12)0.060 (9)0.137 (13)0.021 (9)0.014 (10)0.014 (9)
C410.087 (10)0.049 (7)0.126 (12)0.003 (7)0.021 (9)0.017 (8)
C420.061 (7)0.052 (6)0.056 (6)0.004 (6)0.012 (5)0.006 (5)
C430.038 (6)0.050 (6)0.041 (5)0.002 (5)0.006 (4)0.001 (4)
C440.049 (6)0.056 (6)0.045 (5)0.001 (5)0.002 (4)0.000 (4)
C450.076 (8)0.075 (8)0.037 (5)0.013 (7)0.007 (5)0.001 (5)
C460.061 (7)0.083 (8)0.056 (6)0.008 (7)0.007 (5)0.027 (6)
C470.056 (7)0.077 (8)0.067 (7)0.012 (6)0.000 (5)0.014 (6)
C480.053 (6)0.052 (6)0.050 (5)0.003 (5)0.013 (5)0.004 (5)
Geometric parameters (Å, º) top
Pt1—P22.294 (2)C21—H21A0.9300
Pt1—P12.299 (2)C22—C231.365 (16)
Pt1—S22.352 (2)C22—H22A0.9300
Pt1—S12.377 (3)C23—C241.344 (14)
S1—C11.753 (9)C23—H23A0.9300
S2—C71.749 (10)C24—H24B0.9300
P1—C251.821 (9)C25—C261.380 (12)
P1—C191.821 (9)C25—C301.408 (13)
P1—C131.840 (9)C26—C271.405 (14)
P2—C431.822 (9)C26—H26B0.9300
P2—C371.825 (9)C27—C281.374 (16)
P2—C311.853 (9)C27—H27A0.9300
C1—C21.393 (13)C28—C291.347 (17)
C1—C61.394 (13)C28—H28A0.9300
C2—F21.349 (10)C29—C301.393 (15)
C2—C31.386 (13)C29—H29A0.9300
C3—F31.362 (10)C30—H30A0.9300
C3—C41.370 (13)C31—C321.373 (13)
C4—C51.350 (13)C31—C361.384 (13)
C4—H4A0.9300C32—F321.349 (11)
C5—F51.337 (11)C32—C331.392 (15)
C5—C61.368 (13)C33—F331.336 (13)
C6—F61.355 (11)C33—C341.376 (17)
C7—C81.390 (13)C34—F341.334 (12)
C7—C121.391 (14)C34—C351.364 (17)
C8—F81.350 (13)C35—F351.340 (12)
C8—C91.351 (17)C35—C361.361 (15)
C9—F91.352 (14)C36—F361.348 (12)
C9—C101.368 (19)C37—C381.383 (13)
C10—C111.343 (17)C37—C421.396 (13)
C10—H10A0.9300C38—C391.365 (16)
C11—C121.358 (15)C38—H38A0.9300
C11—F111.366 (14)C39—C401.392 (18)
C12—F121.363 (11)C39—H39A0.9300
C13—C141.385 (13)C40—C411.346 (18)
C13—C181.390 (13)C40—H40A0.9300
C14—F141.333 (11)C41—C421.400 (15)
C14—C151.394 (14)C41—H41A0.9300
C15—F151.340 (11)C42—H42A0.9300
C15—C161.375 (15)C43—C441.377 (12)
C16—F161.346 (11)C43—C481.391 (13)
C16—C171.368 (14)C44—C451.376 (13)
C17—F171.337 (11)C44—H44A0.9300
C17—C181.358 (13)C45—C461.399 (14)
C18—F181.372 (10)C45—H45A0.9300
C19—C201.354 (14)C46—C471.350 (14)
C19—C241.419 (15)C46—H46A0.9300
C20—C211.383 (15)C47—C481.382 (13)
C20—H20A0.9300C47—H47A0.9300
C21—C221.413 (17)C48—H48A0.9300
P2—Pt1—P1101.66 (8)C22—C21—H21A120.5
P2—Pt1—S2168.40 (9)C23—C22—C21119.8 (11)
P1—Pt1—S281.87 (8)C23—C22—H22A120.1
P2—Pt1—S185.80 (8)C21—C22—H22A120.1
P1—Pt1—S1172.47 (8)C24—C23—C22120.7 (12)
S2—Pt1—S190.61 (8)C24—C23—H23A119.6
C1—S1—Pt1108.3 (3)C22—C23—H23A119.6
C7—S2—Pt1109.9 (3)C23—C24—C19120.5 (11)
C25—P1—C1999.4 (4)C23—C24—H24B119.8
C25—P1—C13104.6 (4)C19—C24—H24B119.8
C19—P1—C13107.2 (4)C26—C25—C30118.4 (9)
C25—P1—Pt1122.9 (3)C26—C25—P1116.2 (7)
C19—P1—Pt1113.4 (3)C30—C25—P1125.4 (8)
C13—P1—Pt1108.0 (3)C25—C26—C27120.8 (10)
C43—P2—C37110.2 (4)C25—C26—H26B119.6
C43—P2—C3196.2 (4)C27—C26—H26B119.6
C37—P2—C31107.3 (4)C28—C27—C26119.0 (10)
C43—P2—Pt1124.0 (3)C28—C27—H27A120.5
C37—P2—Pt1104.0 (3)C26—C27—H27A120.5
C31—P2—Pt1114.3 (3)C29—C28—C27121.2 (11)
C2—C1—C6113.9 (8)C29—C28—H28A119.4
C2—C1—S1123.6 (7)C27—C28—H28A119.4
C6—C1—S1122.4 (8)C28—C29—C30120.8 (12)
F2—C2—C3118.8 (9)C28—C29—H29A119.6
F2—C2—C1119.0 (8)C30—C29—H29A119.6
C3—C2—C1122.0 (9)C29—C30—C25119.6 (11)
F3—C3—C4121.1 (9)C29—C30—H30A120.2
F3—C3—C2117.4 (9)C25—C30—H30A120.2
C4—C3—C2121.5 (9)C32—C31—C36115.2 (10)
C5—C4—C3117.5 (9)C32—C31—P2117.6 (8)
C5—C4—H4A121.2C36—C31—P2126.8 (8)
C3—C4—H4A121.2F32—C32—C31121.3 (9)
F5—C5—C4119.0 (9)F32—C32—C33115.1 (10)
F5—C5—C6119.6 (10)C31—C32—C33123.4 (11)
C4—C5—C6121.4 (9)F33—C33—C34121.1 (11)
F6—C6—C5117.4 (9)F33—C33—C32120.4 (11)
F6—C6—C1119.0 (8)C34—C33—C32118.4 (11)
C5—C6—C1123.5 (9)F34—C34—C35121.1 (13)
C8—C7—C12114.2 (10)F34—C34—C33119.2 (13)
C8—C7—S2116.4 (8)C35—C34—C33119.7 (11)
C12—C7—S2129.4 (7)F35—C35—C36119.9 (12)
F8—C8—C9119.2 (11)F35—C35—C34119.8 (12)
F8—C8—C7118.7 (10)C36—C35—C34120.2 (11)
C9—C8—C7122.0 (12)F36—C36—C35117.0 (10)
C8—C9—F9118.6 (15)F36—C36—C31119.9 (10)
C8—C9—C10122.5 (11)C35—C36—C31123.1 (11)
F9—C9—C10118.8 (14)C38—C37—C42118.9 (9)
C11—C10—C9116.3 (12)C38—C37—P2117.9 (8)
C11—C10—H10A121.8C42—C37—P2122.5 (7)
C9—C10—H10A121.8C39—C38—C37121.6 (11)
C10—C11—C12122.5 (13)C39—C38—H38A119.2
C10—C11—F11120.3 (12)C37—C38—H38A119.2
C12—C11—F11117.1 (12)C38—C39—C40118.6 (12)
C11—C12—F12117.8 (10)C38—C39—H39A120.7
C11—C12—C7122.4 (10)C40—C39—H39A120.7
F12—C12—C7119.8 (9)C41—C40—C39121.6 (13)
C14—C13—C18113.8 (9)C41—C40—H40A119.2
C14—C13—P1125.9 (8)C39—C40—H40A119.2
C18—C13—P1119.6 (7)C40—C41—C42119.9 (13)
F14—C14—C13121.8 (9)C40—C41—H41A120.0
F14—C14—C15115.2 (9)C42—C41—H41A120.0
C13—C14—C15122.9 (10)C37—C42—C41119.4 (11)
F15—C15—C16120.3 (10)C37—C42—H42A120.3
F15—C15—C14120.2 (10)C41—C42—H42A120.3
C16—C15—C14119.5 (10)C44—C43—C48118.5 (9)
F16—C16—C17120.4 (11)C44—C43—P2122.3 (7)
F16—C16—C15119.8 (10)C48—C43—P2118.2 (7)
C17—C16—C15119.7 (10)C45—C44—C43121.5 (10)
F17—C17—C18121.5 (9)C45—C44—H44A119.2
F17—C17—C16119.7 (10)C43—C44—H44A119.2
C18—C17—C16118.8 (10)C44—C45—C46118.4 (9)
C17—C18—F18116.1 (9)C44—C45—H45A120.8
C17—C18—C13125.4 (9)C46—C45—H45A120.8
F18—C18—C13118.5 (8)C47—C46—C45120.9 (9)
C20—C19—C24119.3 (10)C47—C46—H46A119.6
C20—C19—P1122.4 (8)C45—C46—H46A119.6
C24—C19—P1117.9 (7)C46—C47—C48120.2 (10)
C19—C20—C21120.6 (12)C46—C47—H47A119.9
C19—C20—H20A119.7C48—C47—H47A119.9
C21—C20—H20A119.7C47—C48—C43120.3 (9)
C20—C21—C22119.1 (12)C47—C48—H48A119.9
C20—C21—H21A120.5C43—C48—H48A119.9
Pt1—S1—C1—C269.7 (9)C24—C19—C20—C210.1 (16)
Pt1—S1—C1—C6112.7 (8)P1—C19—C20—C21172.6 (9)
C6—C1—C2—F2178.9 (9)C19—C20—C21—C220.2 (18)
S1—C1—C2—F23.3 (14)C20—C21—C22—C230.9 (19)
C6—C1—C2—C34.3 (15)C21—C22—C23—C241.5 (18)
S1—C1—C2—C3177.9 (8)C22—C23—C24—C191.4 (16)
F2—C2—C3—F31.4 (14)C20—C19—C24—C230.6 (15)
C1—C2—C3—F3176.1 (9)P1—C19—C24—C23173.5 (8)
F2—C2—C3—C4179.2 (9)C19—P1—C25—C2653.1 (8)
C1—C2—C3—C44.6 (16)C13—P1—C25—C26163.8 (7)
F3—C3—C4—C5179.0 (10)Pt1—P1—C25—C2672.8 (8)
C2—C3—C4—C51.7 (16)C19—P1—C25—C30124.3 (9)
C3—C4—C5—F5179.8 (10)C13—P1—C25—C3013.6 (10)
C3—C4—C5—C61.0 (18)Pt1—P1—C25—C30109.8 (8)
F5—C5—C6—F62.7 (16)C30—C25—C26—C274.2 (15)
C4—C5—C6—F6176.5 (10)P1—C25—C26—C27178.2 (8)
F5—C5—C6—C1179.8 (10)C25—C26—C27—C281.4 (16)
C4—C5—C6—C11.1 (18)C26—C27—C28—C291.7 (19)
C2—C1—C6—F6179.1 (9)C27—C28—C29—C302 (2)
S1—C1—C6—F63.1 (14)C28—C29—C30—C251.2 (18)
C2—C1—C6—C51.6 (15)C26—C25—C30—C294.2 (15)
S1—C1—C6—C5179.4 (9)P1—C25—C30—C29178.5 (8)
Pt1—S2—C7—C8176.3 (8)C43—P2—C31—C3278.3 (7)
Pt1—S2—C7—C126.1 (11)C37—P2—C31—C32168.3 (7)
C12—C7—C8—F8178.2 (11)Pt1—P2—C31—C3253.5 (7)
S2—C7—C8—F80.2 (16)C43—P2—C31—C3693.8 (8)
C12—C7—C8—C91.9 (19)C37—P2—C31—C3619.6 (9)
S2—C7—C8—C9176.1 (12)Pt1—P2—C31—C36134.4 (7)
F8—C8—C9—F93 (2)C36—C31—C32—F32175.9 (8)
C7—C8—C9—F9179.5 (13)P2—C31—C32—F322.9 (12)
F8—C8—C9—C10178.0 (15)C36—C31—C32—C330.4 (14)
C7—C8—C9—C102 (3)P2—C31—C32—C33172.6 (7)
C8—C9—C10—C110 (3)F32—C32—C33—F331.7 (13)
F9—C9—C10—C11178.4 (14)C31—C32—C33—F33177.5 (9)
C9—C10—C11—C122 (2)F32—C32—C33—C34176.7 (9)
C9—C10—C11—F11180.0 (14)C31—C32—C33—C340.9 (15)
C10—C11—C12—F12179.0 (12)F33—C33—C34—F342.0 (16)
F11—C11—C12—F121.2 (17)C32—C33—C34—F34179.6 (9)
C10—C11—C12—C72 (2)F33—C33—C34—C35178.7 (10)
F11—C11—C12—C7179.8 (10)C32—C33—C34—C350.3 (16)
C8—C7—C12—C110.1 (17)F34—C34—C35—F351.6 (18)
S2—C7—C12—C11177.6 (9)C33—C34—C35—F35179.2 (9)
C8—C7—C12—F12178.9 (10)F34—C34—C35—C36178.7 (10)
S2—C7—C12—F123.5 (16)C33—C34—C35—C362.0 (17)
C25—P1—C13—C14121.6 (9)F35—C35—C36—F360.1 (15)
C19—P1—C13—C1416.7 (10)C34—C35—C36—F36177.0 (10)
Pt1—P1—C13—C14105.8 (9)F35—C35—C36—C31179.8 (9)
C25—P1—C13—C1869.3 (9)C34—C35—C36—C312.7 (17)
C19—P1—C13—C18174.1 (8)C32—C31—C36—F36178.3 (8)
Pt1—P1—C13—C1863.3 (8)P2—C31—C36—F366.0 (13)
C18—C13—C14—F14176.6 (9)C32—C31—C36—C351.4 (14)
P1—C13—C14—F147.0 (15)P2—C31—C36—C35173.7 (8)
C18—C13—C14—C150.7 (16)C43—P2—C37—C38169.1 (7)
P1—C13—C14—C15169.0 (9)C31—P2—C37—C3865.4 (8)
F14—C14—C15—F152.0 (16)Pt1—P2—C37—C3856.1 (8)
C13—C14—C15—F15178.2 (10)C43—P2—C37—C4220.7 (9)
F14—C14—C15—C16176.0 (10)C31—P2—C37—C42124.4 (8)
C13—C14—C15—C160.2 (18)Pt1—P2—C37—C42114.1 (7)
F15—C15—C16—F162.4 (18)C42—C37—C38—C391.0 (15)
C14—C15—C16—F16179.6 (10)P2—C37—C38—C39171.5 (9)
F15—C15—C16—C17179.0 (10)C37—C38—C39—C400.2 (19)
C14—C15—C16—C171.0 (18)C38—C39—C40—C411 (2)
F16—C16—C17—F171.8 (16)C39—C40—C41—C422 (2)
C15—C16—C17—F17179.6 (10)C38—C37—C42—C412.2 (14)
F16—C16—C17—C18179.4 (10)P2—C37—C42—C41172.3 (8)
C15—C16—C17—C180.9 (17)C40—C41—C42—C372.6 (18)
F17—C17—C18—F181.1 (15)C37—P2—C43—C4437.8 (9)
C16—C17—C18—F18177.7 (9)C31—P2—C43—C4473.3 (8)
F17—C17—C18—C13178.6 (10)Pt1—P2—C43—C44161.7 (6)
C16—C17—C18—C130.2 (17)C37—P2—C43—C48154.2 (7)
C14—C13—C18—C170.9 (15)C31—P2—C43—C4894.8 (8)
P1—C13—C18—C17169.5 (8)Pt1—P2—C43—C4830.2 (9)
C14—C13—C18—F18178.4 (8)C48—C43—C44—C455.2 (14)
P1—C13—C18—F188.0 (13)P2—C43—C44—C45173.2 (8)
C25—P1—C19—C20127.4 (9)C43—C44—C45—C464.0 (15)
C13—P1—C19—C20124.0 (9)C44—C45—C46—C471.4 (16)
Pt1—P1—C19—C204.8 (9)C45—C46—C47—C480.3 (17)
C25—P1—C19—C2445.3 (8)C46—C47—C48—C431.6 (16)
C13—P1—C19—C2463.3 (8)C44—C43—C48—C474.0 (14)
Pt1—P1—C19—C24177.5 (6)P2—C43—C48—C47172.5 (8)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C4—H4A···F36i0.932.633.444 (12)147
C30—H30A···F17ii0.932.543.391 (13)152
C30—H30A···F180.932.442.979 (12)117
C38—H38A···S10.932.833.608 (12)142
C48—H48A···F180.932.583.457 (11)158
Symmetry codes: (i) x, y+1/2, z+1/2; (ii) x+1, y+1, z+1.
Comparison of key geometric parameters (Å, °) for the trans and cis complexes [Pt(SC6HF4-4)2{P(C6H5)2(C6F5)}2]. top
Parametertrans isomer acis isomer
Pt1—S12.3318 (5)2.377 (3)
Pt1—S2-2.352 (2)
Pt1—P12.3345 (6)2.299 (2)
Pt1—P2-2.294 (2)
S1—Pt1—S218090.61 (8)
P1—Pt1—P2180101.66 (8)
S1—Pt1—P194.33 (2)172.47 (8)
S1—Pt1—P2-85.80 (8)
S2—Pt1—P185.67 (2)81.87 (8)
S2—Pt1—P2-168.40 (9)
Pt1—S1—C1109.92 (9)108.3 (3)
Pt1—S2—C7-109.9 (3)
Average angle at P1109 (6)109 (7)
Average angle at P2-109 (9)
Note: (a) for the trans isomer, the S2 and P2 sites are equivalent by symmetry to the S1 and P1 sites, respectively.
Mulliken atomic charges and dipole moment calculated at B3LYP/6-31+G(d) level, employing an effective core potential for Pt and the Lanl2DZ basis set (Hay and Wadt type) for isomers trans and cis, in the gas phase. Only atoms close to Pt are reported. top
Atomtrans isomercis isomer
Pt10.784-0.320
S10.046-0.475
S20.046-0.279
P10.7411.008
P20.7410.631
F2-0.146-0.225
F18-0.178-0.173
F32-0.178-0.170
F12-0.146-0.150
H200.2380.258
H380.2380.239
µ (Debye)0.00013.551
Occupancy of natural bond orbitals and second order perturbation theory analysis of Fock matrix in NBO basis for F···Pt pairs in isomer cis. top
NBOaOccupancyAtomic orbitals
LP(1) F21.98318s(65.82%) p(34.17%) d(0.01%)
LP(1) F181.98297s(65.23%) p(34.76%) d(0.01%)
LP(1) F321.98350s(67.84%) p(32.16%) d(0.01%)
LP(1) F121.97987s(61.17%) p(38.81%) d(0.02%)
RY*(7) Pt0.03585s(50.23%) p(41.59%) d(0.18%)
Donor (i)Acceptor (j)E(2) stabilization energy
F2 LP(1)Pt RY*(7)2.77 kcal mol-1
F18 LP(1)Pt RY*(7)2.50 kcal mol-1
F32 LP(1)Pt RY*(7)2.47 kcal mol-1
F12 LP(1)Pt RY*(7)6.92 kcal mol-1
Note: (a) occupied Lewis and unoccupied non-Lewis types NBO are considered.
 

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