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The title compound, C70F30, is one of six isomers of C60(CF3)10 that have now been isolated. The fullerene mol­ecule has an idealized Ih C60 core with the ten CF3 groups arranged in an asymmetric fashion on two ribbons of edge-sharing C6(CF3)2 hexa­gons, a paraparaparametapara ribbon and a parametapara ribbon, giving an overall p3mp,pmp structure. There are no cage Csp3—Csp3 bonds. There are intra­molecular F...F contacts between pairs of CF3 groups on the same hexa­gon that range from 2.568 (3) to 2.682 (3) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807026128/tk2158sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807026128/tk2158Isup2.hkl
Contains datablock I

CCDC reference: 654894

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.051
  • wR factor = 0.122
  • Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT431_ALERT_2_B Short Inter HL..A Contact F633 .. F662 .. 2.55 Ang.
Alert level C PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound .. ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT432_ALERT_2_C Short Inter X...Y Contact F692 .. C17 .. 2.96 Ang.
Alert level G CHEMS02_ALERT_1_G Please check that you have entered the correct _publ_requested_category classification of your compound; FI or CI or EI for inorganic; FM or CM or EM for metal-organic; FO or CO or EO for organic. From the CIF: _publ_requested_category EO From the CIF: _chemical_formula_sum:C70 F30 PLAT793_ALERT_1_G Check the Absolute Configuration of C1 = ... R PLAT793_ALERT_1_G Check the Absolute Configuration of C6 = ... R PLAT793_ALERT_1_G Check the Absolute Configuration of C11 = ... R PLAT793_ALERT_1_G Check the Absolute Configuration of C18 = ... S PLAT793_ALERT_1_G Check the Absolute Configuration of C24 = ... S PLAT793_ALERT_1_G Check the Absolute Configuration of C27 = ... S PLAT793_ALERT_1_G Check the Absolute Configuration of C33 = ... R PLAT793_ALERT_1_G Check the Absolute Configuration of C51 = ... S PLAT793_ALERT_1_G Check the Absolute Configuration of C54 = ... R PLAT793_ALERT_1_G Check the Absolute Configuration of C60 = ... S
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 11 ALERT level G = General alerts; check 14 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

Recently reported high-temperature reactions of C60 with CF3I have yielded five C60(CF3)10 derivatives, (I)–(V) with thermodynamically stable addition patterns that are asymmetric or dissymetric as well as unprecedented in fullerene(X)n chemistry (Kareev et al., 2005; Kareev, Lebedkin, Popov et al., 2006; Kareev, Lebedkin, Miller et al., 2006; Popov et al., 2007). A new member of this set of isomers, the title compound, (VI), has been prepared and we report its crystal structure here.

The structure of (VI), Fig. 1, comprises an idealized Ih C60 core with ten sp3 carbon atoms at positions 1, 6, 11, 18, 24, 27, 33, 51, 54, and 60 (Powell et al., 2002), each of which is attached to a CF3 group. The core sp3 carbon atoms are not adjacent to one another. The CF3 groups are arranged on a para-para-para-meta-para and para-meta-para ribbons of edge-sharing C6(CF3)2 hexagons (i.e., a p3mp,pmp overall addition pattern; see Schlegel diagram in Fig. 1). Note that the shared edges in each ribbon of hexagons are C(sp3)-C(sp2) bonds (e.g., C16—C17, C4—C18, etc.), not C(sp2)-C(sp2) bonds. Thus, any pair of adjacent hexagons along the ribbon have a common CF3 group. As in the recently published structures of three other isomers of C60(CF3)10 (see below), there are F···F intramolecular contacts between pairs of neighboring CF3 groups that range from 2.565 (1) to 2.727 (1) Å.

There are now six isomers of C60(CF3)10 that have been prepared at high temperature, isolated, and characterized. Fluorine-19 NMR spectroscopy has shown that one isomer, (I), has the ten CF3 groups arranged on a ribbon of seven meta- and para-C6(CF3)2 edge-sharing hexagons plus an isolated para-C6(CF3)2 (Kareev et al., 2005). The other four, C1-p3mpmpmp-C60(CF3)10, (II) (Kareev, Lebedkin, Miller et al., 2006), C1-pmp3mpmp-C60(CF3)10, (III) (Kareev et al., 2005), C2-[p3m2(loop)]2– C60(CF3)10, (IV) (Kareev, Lebedkin, Popov, et al., 2006), and C1-pmpmpmpmp-C60(CF3)10, (V) (Popov et al., 2007), have been structurally characterized by single-crystal X-ray diffraction. For comparison, Schlegel diagrams for the six isomers are shown in Fig. 2, arranged according to their DFT relative energies (Popov et al., 2007). The pmp3mpmp ribbon in (III) forms a loop in which two of the meta-C6(CF3)2 hexagons have a common C(sp2)-C(sp2) bond (C2—C12). The structure of (IV) is significantly different than the other two isomers in that every CF3 group has two CF3 nearest neighbors (i.e., there are no "terminal" CF3 groups). Instead, it has two symmetry-related p3m2 loops of five edge-sharing C6(CF3)2 hexagons that are joined by a C(sp2)-C(sp2) bond that is common to one of the meta-C6(CF3)2 hexagons in each loop.

The four shortest cage C—C bonds in (VI) are C4—C5, 1.350 (4) Å, C7—C8, 1.351 (3) Å, C9—C10, 1.359 (3) Å, and C52—C53, 1.348 (4) Å. All four are significantly shorter than the shortest C—C bond in the most precise structure of empty C60 reported to date (C60.Pt(octaethylporphyrin)), which is 1.379 (3) Å (Olmstead et al., 2003). More importantly, three of these bonds, C4—C5, C9—C10, and C52—C53, are pentagon-hexagon junctions, and the shortest pent-hex junction in C60.Pt(OEP) is 1.440 (3) Å (the longest pent-hex junction in C60.Pt(OEP) is 1.461 (3) Å).

The structure of (VI), predicted to be the most stable isomer of C60(CF3)10, demonstrates a new type of addition pattern for fullerene(CF3)n derivatives with n = 4–12, two independent ribbons of edge-sharing C6(CF3)2 hexagons, to go along with the other six types of addition patterns that have been observed, a single ribbon (e.g., (II)), a ribbon plus an isolated para-C6(CF3)2 hexagon (Kareev, Shustova, Newell et al., 2006), a single loop of C6(CF3)2 hexagons (Troyanov et al., 2006), two loops (e.g., (IV)), a loop plus an isolated hexagon (Shustova et al., 2006), and a loop plus a ribbon (Shustova et al., 2006).

Related literature top

For related literature, see: Kareev et al. (2005); Kareev, Lebedkin, Miller, Anderson, Strauss & Boltalina (2006); Kareev, Lebedkin, Popov, Miller, Anderson, Strauss & Boltalina (2006); Kareev, Shustova, Newell, Miller, Anderson, Strauss & Boltalina (2006); Olmstead et al. (2003); Popov et al. (2007); Powell et al. (2002); Shustova et al. (2006); Troyanov et al. (2006).

Experimental top

The synthesis of (VI) was carried out by heating C60 in a stream of CF3I at 460 °C as previously described (Kareev et al., 2005). Crystals of the HPLC-purified compound were grown by slow evaporation of a saturated benzene solution.

Structure description top

Recently reported high-temperature reactions of C60 with CF3I have yielded five C60(CF3)10 derivatives, (I)–(V) with thermodynamically stable addition patterns that are asymmetric or dissymetric as well as unprecedented in fullerene(X)n chemistry (Kareev et al., 2005; Kareev, Lebedkin, Popov et al., 2006; Kareev, Lebedkin, Miller et al., 2006; Popov et al., 2007). A new member of this set of isomers, the title compound, (VI), has been prepared and we report its crystal structure here.

The structure of (VI), Fig. 1, comprises an idealized Ih C60 core with ten sp3 carbon atoms at positions 1, 6, 11, 18, 24, 27, 33, 51, 54, and 60 (Powell et al., 2002), each of which is attached to a CF3 group. The core sp3 carbon atoms are not adjacent to one another. The CF3 groups are arranged on a para-para-para-meta-para and para-meta-para ribbons of edge-sharing C6(CF3)2 hexagons (i.e., a p3mp,pmp overall addition pattern; see Schlegel diagram in Fig. 1). Note that the shared edges in each ribbon of hexagons are C(sp3)-C(sp2) bonds (e.g., C16—C17, C4—C18, etc.), not C(sp2)-C(sp2) bonds. Thus, any pair of adjacent hexagons along the ribbon have a common CF3 group. As in the recently published structures of three other isomers of C60(CF3)10 (see below), there are F···F intramolecular contacts between pairs of neighboring CF3 groups that range from 2.565 (1) to 2.727 (1) Å.

There are now six isomers of C60(CF3)10 that have been prepared at high temperature, isolated, and characterized. Fluorine-19 NMR spectroscopy has shown that one isomer, (I), has the ten CF3 groups arranged on a ribbon of seven meta- and para-C6(CF3)2 edge-sharing hexagons plus an isolated para-C6(CF3)2 (Kareev et al., 2005). The other four, C1-p3mpmpmp-C60(CF3)10, (II) (Kareev, Lebedkin, Miller et al., 2006), C1-pmp3mpmp-C60(CF3)10, (III) (Kareev et al., 2005), C2-[p3m2(loop)]2– C60(CF3)10, (IV) (Kareev, Lebedkin, Popov, et al., 2006), and C1-pmpmpmpmp-C60(CF3)10, (V) (Popov et al., 2007), have been structurally characterized by single-crystal X-ray diffraction. For comparison, Schlegel diagrams for the six isomers are shown in Fig. 2, arranged according to their DFT relative energies (Popov et al., 2007). The pmp3mpmp ribbon in (III) forms a loop in which two of the meta-C6(CF3)2 hexagons have a common C(sp2)-C(sp2) bond (C2—C12). The structure of (IV) is significantly different than the other two isomers in that every CF3 group has two CF3 nearest neighbors (i.e., there are no "terminal" CF3 groups). Instead, it has two symmetry-related p3m2 loops of five edge-sharing C6(CF3)2 hexagons that are joined by a C(sp2)-C(sp2) bond that is common to one of the meta-C6(CF3)2 hexagons in each loop.

The four shortest cage C—C bonds in (VI) are C4—C5, 1.350 (4) Å, C7—C8, 1.351 (3) Å, C9—C10, 1.359 (3) Å, and C52—C53, 1.348 (4) Å. All four are significantly shorter than the shortest C—C bond in the most precise structure of empty C60 reported to date (C60.Pt(octaethylporphyrin)), which is 1.379 (3) Å (Olmstead et al., 2003). More importantly, three of these bonds, C4—C5, C9—C10, and C52—C53, are pentagon-hexagon junctions, and the shortest pent-hex junction in C60.Pt(OEP) is 1.440 (3) Å (the longest pent-hex junction in C60.Pt(OEP) is 1.461 (3) Å).

The structure of (VI), predicted to be the most stable isomer of C60(CF3)10, demonstrates a new type of addition pattern for fullerene(CF3)n derivatives with n = 4–12, two independent ribbons of edge-sharing C6(CF3)2 hexagons, to go along with the other six types of addition patterns that have been observed, a single ribbon (e.g., (II)), a ribbon plus an isolated para-C6(CF3)2 hexagon (Kareev, Shustova, Newell et al., 2006), a single loop of C6(CF3)2 hexagons (Troyanov et al., 2006), two loops (e.g., (IV)), a loop plus an isolated hexagon (Shustova et al., 2006), and a loop plus a ribbon (Shustova et al., 2006).

For related literature, see: Kareev et al. (2005); Kareev, Lebedkin, Miller, Anderson, Strauss & Boltalina (2006); Kareev, Lebedkin, Popov, Miller, Anderson, Strauss & Boltalina (2006); Kareev, Shustova, Newell, Miller, Anderson, Strauss & Boltalina (2006); Olmstead et al. (2003); Popov et al. (2007); Powell et al. (2002); Shustova et al. (2006); Troyanov et al. (2006).

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. Left: The molecular structure of (VI) (50% probability ellipsoids; F611 is attached to C61, F621 is attached to C62, etc.). Right: Schlegel diagram of (VI), showing the C60 core carbon atom numbers (each core carbon atom bearing a CF3 group is depicted as a black circle) and the p3mp and pmp ribbons of meta- and para-C6(CF3)2 edge-sharing hexagons (meta-C6(CF3)2 hexagons are indicated by the letter m).
[Figure 2] Fig. 2. Schlegel diagrams of (I)–(VI) showing the location of the CF3 groups as black circles, the IUPAC lowest-locant numbers for the cage carbon atoms to which they are attached, the ribbons or loops of meta- and para-C6(CF3)2 edge-sharing hexagons (meta-C6(CF3)2 hexagons are indicated by the letter m), and the DFT-predicted relative energies.
1,6,11,18,24,27,33,51,54,60-Decakis(trifluoromethyl)- 1,6,11,18,24,27,33,51,54,60-decahydro(C60—Ih)[5,6]fullerene top
Crystal data top
C70F30V = 2281.36 (14) Å3
Mr = 1410.70Z = 2
Triclinic, P1F(000) = 1380
Hall symbol: -P 1Dx = 2.054 Mg m3
a = 11.0257 (4) ÅMo Kα radiation, λ = 0.71073 Å
b = 11.4172 (4) ŵ = 0.21 mm1
c = 20.4527 (7) ÅT = 296 K
α = 82.369 (2)°Plate, red
β = 77.010 (2)°0.20 × 0.15 × 0.07 mm
γ = 65.543 (2)°
Data collection top
Bruker SMART CCD area-detector
diffractometer
10733 independent reflections
Radiation source: fine-focus sealed tube6553 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.071
Detector resolution: 0 pixels mm-1θmax = 27.9°, θmin = 2.0°
φ and ω scansh = 1414
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
k = 1515
Tmin = 0.959, Tmax = 0.986l = 2626
77789 measured reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.051Secondary atom site location: difference Fourier map
wR(F2) = 0.122 w = 1/[σ2(Fo2) + (0.0526P)2 + 1.012P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max < 0.001
10733 reflectionsΔρmax = 0.37 e Å3
901 parametersΔρmin = 0.35 e Å3
Crystal data top
C70F30γ = 65.543 (2)°
Mr = 1410.70V = 2281.36 (14) Å3
Triclinic, P1Z = 2
a = 11.0257 (4) ÅMo Kα radiation
b = 11.4172 (4) ŵ = 0.21 mm1
c = 20.4527 (7) ÅT = 296 K
α = 82.369 (2)°0.20 × 0.15 × 0.07 mm
β = 77.010 (2)°
Data collection top
Bruker SMART CCD area-detector
diffractometer
10733 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
6553 reflections with I > 2σ(I)
Tmin = 0.959, Tmax = 0.986Rint = 0.071
77789 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.051901 parameters
wR(F2) = 0.1220 restraints
S = 1.03Δρmax = 0.37 e Å3
10733 reflectionsΔρmin = 0.35 e Å3
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
xyzUiso*/Ueq
C10.2417 (2)0.7966 (2)0.34912 (13)0.0167 (5)
C20.2516 (2)0.7634 (2)0.27679 (12)0.0157 (5)
C30.2495 (2)0.8705 (2)0.23314 (13)0.0173 (6)
C40.2609 (2)0.9648 (2)0.27116 (13)0.0162 (5)
C50.2671 (2)0.9221 (2)0.33561 (13)0.0168 (6)
C60.3388 (2)0.9626 (2)0.37893 (13)0.0177 (6)
C70.4466 (2)0.8404 (2)0.40600 (12)0.0169 (6)
C80.4474 (2)0.7213 (2)0.40838 (12)0.0162 (5)
C90.3574 (2)0.6916 (2)0.37692 (12)0.0162 (5)
C100.4272 (3)0.5707 (2)0.35399 (12)0.0162 (5)
C110.3963 (3)0.5230 (2)0.29636 (13)0.0176 (6)
C120.3211 (2)0.6414 (2)0.25287 (13)0.0162 (5)
C130.3861 (3)0.6252 (2)0.18461 (13)0.0175 (6)
C140.3740 (2)0.7309 (2)0.14025 (12)0.0166 (6)
C150.3069 (2)0.8550 (2)0.16543 (13)0.0167 (6)
C160.3800 (2)0.9347 (2)0.13014 (13)0.0166 (6)
C170.3899 (2)1.0259 (2)0.16422 (13)0.0168 (6)
C180.3072 (2)1.0677 (2)0.23469 (13)0.0178 (6)
C190.4165 (2)1.0723 (2)0.26848 (13)0.0169 (6)
C200.4315 (3)1.0228 (2)0.33214 (13)0.0189 (6)
C210.5635 (3)0.9656 (2)0.34854 (13)0.0173 (6)
C220.5765 (3)0.8555 (2)0.39425 (12)0.0180 (6)
C230.6973 (3)0.7512 (2)0.39117 (12)0.0177 (6)
C240.7061 (3)0.6125 (2)0.41016 (13)0.0184 (6)
C250.5740 (2)0.6062 (2)0.40545 (12)0.0169 (6)
C260.5631 (3)0.5161 (2)0.37195 (12)0.0168 (5)
C270.6828 (3)0.4085 (2)0.33531 (13)0.0185 (6)
C280.6564 (3)0.4076 (2)0.26429 (13)0.0183 (6)
C290.5305 (3)0.4583 (2)0.24692 (13)0.0175 (6)
C300.5150 (3)0.5120 (2)0.18045 (13)0.0172 (6)
C310.6259 (3)0.5114 (2)0.13233 (12)0.0173 (6)
C320.6174 (3)0.6223 (2)0.08498 (12)0.0174 (6)
C330.4824 (2)0.7288 (2)0.07731 (12)0.0165 (5)
C340.4910 (3)0.8593 (2)0.08202 (12)0.0168 (6)
C350.6130 (3)0.8730 (2)0.07202 (12)0.0160 (5)
C360.6250 (3)0.9616 (2)0.10971 (13)0.0166 (5)
C370.5142 (3)1.0392 (2)0.15430 (13)0.0173 (6)
C380.5328 (3)1.0666 (2)0.21882 (13)0.0173 (6)
C390.6600 (3)1.0195 (2)0.23429 (13)0.0176 (6)
C400.6768 (3)0.9647 (2)0.30016 (13)0.0189 (6)
C410.8032 (3)0.8540 (2)0.29596 (13)0.0188 (6)
C420.8110 (3)0.7479 (2)0.34053 (13)0.0186 (6)
C430.8836 (2)0.6200 (2)0.31604 (13)0.0182 (6)
C440.8164 (3)0.5385 (2)0.35195 (13)0.0192 (6)
C450.8045 (2)0.4494 (2)0.31806 (13)0.0191 (6)
C460.8588 (2)0.4371 (2)0.24768 (13)0.0178 (6)
C470.7705 (3)0.4108 (2)0.21537 (13)0.0183 (6)
C480.7565 (2)0.4596 (2)0.14998 (13)0.0168 (6)
C490.8269 (3)0.5382 (2)0.11544 (13)0.0180 (6)
C500.7365 (3)0.6373 (2)0.07528 (12)0.0165 (6)
C510.7523 (2)0.7629 (2)0.05412 (13)0.0179 (6)
C520.8333 (2)0.7879 (2)0.10011 (13)0.0174 (6)
C530.7617 (2)0.9049 (2)0.12601 (12)0.0169 (6)
C540.7919 (3)0.9537 (2)0.18355 (13)0.0189 (6)
C550.8700 (3)0.8365 (2)0.22661 (13)0.0185 (6)
C560.9363 (2)0.7156 (2)0.20313 (13)0.0183 (6)
C570.9411 (2)0.6057 (2)0.24838 (13)0.0187 (6)
C580.9285 (2)0.5115 (2)0.21303 (13)0.0188 (6)
C590.9144 (2)0.5601 (2)0.14573 (13)0.0190 (6)
C600.9458 (2)0.6816 (2)0.13085 (13)0.0192 (6)
C610.7442 (3)0.5715 (3)0.47912 (14)0.0239 (6)
C620.7206 (3)0.2761 (3)0.37207 (14)0.0234 (6)
C630.3201 (3)0.4339 (3)0.31551 (13)0.0226 (6)
C640.1010 (3)0.8192 (3)0.39247 (13)0.0204 (6)
C650.2467 (3)1.0509 (3)0.43616 (14)0.0230 (6)
C660.1864 (3)1.1957 (2)0.22957 (13)0.0203 (6)
C670.8628 (3)1.0456 (3)0.15876 (14)0.0247 (6)
C681.0902 (3)0.6488 (3)0.09045 (13)0.0222 (6)
C690.8119 (3)0.7730 (3)0.02073 (14)0.0226 (6)
C700.4339 (3)0.7203 (2)0.01389 (14)0.0214 (6)
F6110.76569 (16)0.44873 (15)0.49619 (8)0.0308 (4)
F6120.85722 (16)0.58620 (16)0.48205 (8)0.0319 (4)
F6130.64501 (16)0.64363 (15)0.52626 (7)0.0314 (4)
F6210.74936 (18)0.27710 (15)0.43163 (8)0.0381 (4)
F6220.62194 (17)0.23418 (15)0.38229 (9)0.0390 (4)
F6230.82980 (17)0.18848 (15)0.33644 (8)0.0383 (4)
F6310.39635 (16)0.31892 (14)0.33950 (8)0.0296 (4)
F6320.20746 (15)0.48301 (15)0.36110 (8)0.0295 (4)
F6330.28378 (18)0.41388 (16)0.26113 (8)0.0371 (4)
F6420.06714 (15)0.72019 (15)0.39106 (8)0.0298 (4)
F6410.09679 (15)0.83392 (17)0.45607 (8)0.0327 (4)
F6430.00523 (14)0.92366 (15)0.37012 (8)0.0312 (4)
F6510.19299 (17)0.98964 (16)0.48593 (8)0.0382 (4)
F6520.31852 (17)1.09449 (18)0.46359 (9)0.0426 (5)
F6530.14744 (18)1.15135 (17)0.41575 (8)0.0463 (5)
F6610.12361 (15)1.24453 (14)0.28967 (7)0.0274 (4)
F6620.22418 (15)1.28328 (13)0.19096 (7)0.0243 (4)
F6630.09553 (15)1.17960 (14)0.20141 (8)0.0287 (4)
F6710.97937 (16)0.99175 (16)0.11674 (8)0.0357 (4)
F6720.78381 (17)1.15036 (15)0.12711 (8)0.0342 (4)
F6730.88955 (17)1.08596 (16)0.21035 (8)0.0338 (4)
F6811.11860 (16)0.75255 (16)0.07779 (9)0.0374 (4)
F6821.18111 (15)0.56230 (16)0.12451 (8)0.0333 (4)
F6831.10892 (16)0.59912 (18)0.03215 (8)0.0391 (4)
F6910.92556 (16)0.67079 (16)0.04011 (8)0.0365 (4)
F6920.72486 (16)0.78140 (15)0.05850 (7)0.0290 (4)
F6930.84067 (17)0.87724 (16)0.03585 (8)0.0335 (4)
F7010.52725 (16)0.70742 (16)0.04165 (7)0.0305 (4)
F7020.39998 (15)0.61870 (14)0.01983 (7)0.0250 (4)
F7030.32346 (15)0.82544 (14)0.00445 (8)0.0263 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0127 (13)0.0197 (14)0.0188 (14)0.0072 (11)0.0034 (11)0.0011 (11)
C20.0083 (12)0.0215 (14)0.0201 (14)0.0083 (11)0.0034 (11)0.0006 (11)
C30.0083 (12)0.0192 (14)0.0246 (15)0.0046 (10)0.0045 (11)0.0021 (11)
C40.0063 (12)0.0167 (13)0.0216 (15)0.0015 (10)0.0008 (10)0.0035 (11)
C50.0091 (12)0.0160 (13)0.0241 (15)0.0038 (10)0.0021 (11)0.0021 (11)
C60.0150 (13)0.0174 (13)0.0200 (14)0.0062 (11)0.0008 (11)0.0037 (11)
C70.0149 (13)0.0220 (14)0.0145 (13)0.0078 (11)0.0013 (11)0.0038 (11)
C80.0150 (13)0.0199 (14)0.0138 (13)0.0077 (11)0.0013 (10)0.0007 (10)
C90.0157 (13)0.0194 (14)0.0168 (14)0.0111 (11)0.0025 (11)0.0017 (11)
C100.0186 (14)0.0161 (13)0.0158 (13)0.0103 (11)0.0026 (11)0.0032 (10)
C110.0174 (14)0.0147 (13)0.0221 (14)0.0079 (11)0.0032 (11)0.0011 (11)
C120.0116 (13)0.0207 (14)0.0226 (14)0.0118 (11)0.0057 (11)0.0007 (11)
C130.0162 (13)0.0198 (14)0.0219 (14)0.0107 (11)0.0070 (11)0.0014 (11)
C140.0156 (13)0.0208 (14)0.0184 (14)0.0099 (11)0.0077 (11)0.0001 (11)
C150.0104 (13)0.0179 (13)0.0237 (15)0.0051 (10)0.0075 (11)0.0013 (11)
C160.0140 (13)0.0187 (13)0.0190 (14)0.0072 (11)0.0080 (11)0.0042 (11)
C170.0127 (13)0.0143 (13)0.0206 (14)0.0026 (10)0.0055 (11)0.0025 (10)
C180.0149 (13)0.0150 (13)0.0233 (15)0.0052 (11)0.0050 (11)0.0001 (11)
C190.0150 (13)0.0099 (12)0.0257 (15)0.0040 (10)0.0041 (11)0.0027 (11)
C200.0173 (14)0.0145 (13)0.0260 (15)0.0066 (11)0.0013 (11)0.0087 (11)
C210.0176 (14)0.0171 (13)0.0217 (14)0.0096 (11)0.0046 (11)0.0051 (11)
C220.0191 (14)0.0241 (14)0.0146 (13)0.0112 (12)0.0027 (11)0.0056 (11)
C230.0174 (14)0.0232 (14)0.0174 (14)0.0106 (11)0.0081 (11)0.0011 (11)
C240.0138 (13)0.0242 (14)0.0183 (14)0.0074 (11)0.0053 (11)0.0013 (11)
C250.0150 (13)0.0201 (14)0.0173 (14)0.0085 (11)0.0058 (11)0.0030 (11)
C260.0175 (14)0.0177 (13)0.0153 (13)0.0087 (11)0.0034 (11)0.0051 (10)
C270.0176 (14)0.0168 (13)0.0219 (14)0.0075 (11)0.0048 (11)0.0002 (11)
C280.0219 (14)0.0106 (12)0.0232 (15)0.0063 (11)0.0071 (12)0.0003 (10)
C290.0216 (14)0.0117 (13)0.0226 (15)0.0105 (11)0.0032 (12)0.0008 (11)
C300.0186 (14)0.0140 (13)0.0225 (14)0.0090 (11)0.0042 (11)0.0033 (11)
C310.0208 (14)0.0151 (13)0.0175 (14)0.0068 (11)0.0056 (11)0.0041 (10)
C320.0184 (14)0.0172 (13)0.0179 (14)0.0079 (11)0.0018 (11)0.0053 (11)
C330.0151 (13)0.0181 (13)0.0161 (13)0.0057 (11)0.0036 (11)0.0013 (10)
C340.0179 (14)0.0174 (13)0.0159 (14)0.0068 (11)0.0073 (11)0.0024 (10)
C350.0178 (14)0.0140 (13)0.0148 (13)0.0062 (10)0.0041 (11)0.0051 (10)
C360.0168 (13)0.0162 (13)0.0192 (14)0.0104 (11)0.0033 (11)0.0038 (10)
C370.0180 (14)0.0124 (13)0.0216 (14)0.0066 (11)0.0046 (11)0.0022 (11)
C380.0199 (14)0.0096 (12)0.0228 (14)0.0068 (11)0.0029 (11)0.0008 (10)
C390.0194 (14)0.0155 (13)0.0223 (15)0.0112 (11)0.0031 (11)0.0022 (11)
C400.0198 (14)0.0176 (14)0.0263 (15)0.0122 (11)0.0060 (12)0.0057 (11)
C410.0145 (13)0.0249 (14)0.0245 (15)0.0129 (11)0.0076 (11)0.0022 (12)
C420.0135 (13)0.0255 (15)0.0215 (14)0.0101 (11)0.0078 (11)0.0011 (11)
C430.0093 (13)0.0229 (14)0.0240 (15)0.0061 (11)0.0083 (11)0.0014 (11)
C440.0139 (13)0.0224 (14)0.0194 (14)0.0036 (11)0.0082 (11)0.0016 (11)
C450.0119 (13)0.0175 (13)0.0243 (15)0.0009 (11)0.0083 (11)0.0026 (11)
C460.0136 (13)0.0117 (13)0.0226 (15)0.0000 (10)0.0035 (11)0.0006 (11)
C470.0178 (14)0.0091 (12)0.0248 (15)0.0008 (10)0.0055 (12)0.0026 (11)
C480.0163 (13)0.0129 (13)0.0197 (14)0.0033 (11)0.0035 (11)0.0037 (10)
C490.0150 (13)0.0174 (13)0.0187 (14)0.0032 (11)0.0013 (11)0.0053 (11)
C500.0178 (14)0.0162 (13)0.0142 (13)0.0047 (11)0.0021 (11)0.0048 (10)
C510.0142 (13)0.0201 (14)0.0201 (14)0.0077 (11)0.0029 (11)0.0012 (11)
C520.0137 (13)0.0224 (14)0.0178 (14)0.0115 (11)0.0009 (11)0.0014 (11)
C530.0145 (13)0.0210 (14)0.0171 (14)0.0112 (11)0.0004 (11)0.0021 (11)
C540.0159 (13)0.0193 (14)0.0251 (15)0.0105 (11)0.0037 (11)0.0016 (11)
C550.0136 (13)0.0255 (15)0.0233 (15)0.0142 (11)0.0053 (11)0.0013 (11)
C560.0082 (13)0.0235 (14)0.0256 (15)0.0079 (11)0.0045 (11)0.0014 (11)
C570.0071 (12)0.0196 (14)0.0277 (15)0.0027 (10)0.0042 (11)0.0028 (11)
C580.0087 (12)0.0186 (14)0.0249 (15)0.0004 (11)0.0044 (11)0.0027 (11)
C590.0096 (13)0.0190 (14)0.0240 (15)0.0025 (11)0.0004 (11)0.0030 (11)
C600.0114 (13)0.0225 (14)0.0241 (15)0.0065 (11)0.0036 (11)0.0028 (11)
C610.0186 (15)0.0280 (16)0.0243 (16)0.0080 (12)0.0062 (12)0.0013 (12)
C620.0253 (15)0.0199 (14)0.0247 (16)0.0088 (12)0.0060 (12)0.0010 (12)
C630.0284 (16)0.0252 (15)0.0214 (15)0.0177 (13)0.0059 (13)0.0003 (12)
C640.0160 (14)0.0245 (15)0.0206 (15)0.0073 (12)0.0049 (11)0.0008 (11)
C650.0221 (15)0.0214 (15)0.0258 (16)0.0086 (12)0.0038 (12)0.0035 (12)
C660.0175 (14)0.0203 (14)0.0230 (15)0.0078 (11)0.0038 (12)0.0002 (12)
C670.0225 (15)0.0303 (16)0.0272 (16)0.0165 (13)0.0034 (13)0.0026 (13)
C680.0165 (14)0.0268 (15)0.0232 (15)0.0090 (12)0.0035 (12)0.0008 (12)
C690.0187 (14)0.0215 (15)0.0257 (16)0.0066 (12)0.0034 (12)0.0008 (12)
C700.0201 (14)0.0199 (14)0.0260 (16)0.0095 (12)0.0051 (12)0.0000 (12)
F6110.0380 (10)0.0272 (9)0.0290 (9)0.0125 (8)0.0150 (8)0.0069 (7)
F6120.0239 (9)0.0477 (11)0.0315 (9)0.0188 (8)0.0144 (7)0.0040 (8)
F6130.0297 (9)0.0385 (10)0.0221 (9)0.0084 (8)0.0057 (7)0.0049 (7)
F6210.0600 (12)0.0261 (9)0.0295 (10)0.0140 (9)0.0216 (9)0.0063 (7)
F6220.0401 (11)0.0271 (9)0.0567 (12)0.0209 (8)0.0176 (9)0.0149 (8)
F6230.0407 (10)0.0186 (9)0.0365 (10)0.0028 (8)0.0011 (8)0.0020 (7)
F6310.0359 (10)0.0206 (9)0.0370 (10)0.0171 (8)0.0074 (8)0.0037 (7)
F6320.0235 (9)0.0322 (9)0.0370 (10)0.0189 (7)0.0011 (8)0.0000 (7)
F6330.0585 (12)0.0481 (11)0.0296 (10)0.0434 (10)0.0159 (9)0.0040 (8)
F6420.0199 (8)0.0326 (9)0.0419 (10)0.0176 (7)0.0008 (7)0.0029 (8)
F6410.0221 (9)0.0543 (11)0.0219 (9)0.0162 (8)0.0015 (7)0.0086 (8)
F6430.0131 (8)0.0317 (9)0.0407 (10)0.0046 (7)0.0026 (7)0.0058 (8)
F6510.0439 (11)0.0340 (10)0.0306 (10)0.0176 (8)0.0139 (8)0.0090 (8)
F6520.0374 (10)0.0561 (12)0.0432 (11)0.0252 (9)0.0053 (8)0.0320 (9)
F6530.0426 (11)0.0359 (11)0.0331 (10)0.0149 (8)0.0095 (9)0.0101 (8)
F6610.0238 (9)0.0227 (9)0.0260 (9)0.0008 (7)0.0010 (7)0.0037 (7)
F6620.0270 (9)0.0166 (8)0.0272 (9)0.0066 (7)0.0058 (7)0.0006 (7)
F6630.0218 (9)0.0218 (8)0.0433 (10)0.0049 (7)0.0153 (8)0.0010 (7)
F6710.0310 (10)0.0389 (10)0.0427 (11)0.0246 (8)0.0071 (8)0.0078 (8)
F6720.0416 (10)0.0272 (9)0.0425 (10)0.0223 (8)0.0142 (8)0.0095 (8)
F6730.0378 (10)0.0403 (10)0.0387 (10)0.0293 (9)0.0082 (8)0.0045 (8)
F6810.0198 (9)0.0309 (10)0.0591 (12)0.0140 (8)0.0033 (8)0.0004 (8)
F6820.0128 (8)0.0401 (10)0.0383 (10)0.0047 (7)0.0026 (7)0.0036 (8)
F6830.0230 (9)0.0627 (12)0.0328 (10)0.0190 (9)0.0053 (8)0.0176 (9)
F6910.0265 (9)0.0357 (10)0.0288 (10)0.0025 (8)0.0030 (7)0.0042 (8)
F6920.0293 (9)0.0423 (10)0.0204 (9)0.0186 (8)0.0073 (7)0.0010 (7)
F6930.0423 (10)0.0378 (10)0.0286 (9)0.0283 (9)0.0001 (8)0.0013 (7)
F7010.0265 (9)0.0475 (11)0.0211 (9)0.0190 (8)0.0014 (7)0.0043 (7)
F7020.0282 (9)0.0240 (8)0.0287 (9)0.0136 (7)0.0088 (7)0.0033 (7)
F7030.0255 (9)0.0251 (9)0.0312 (9)0.0100 (7)0.0131 (7)0.0024 (7)
Geometric parameters (Å, º) top
C1—C91.505 (3)C36—C371.388 (3)
C1—C641.539 (4)C36—C531.470 (3)
C1—C21.545 (3)C37—C381.472 (4)
C1—C51.549 (3)C38—C391.373 (4)
C2—C121.377 (3)C39—C401.426 (4)
C2—C31.410 (4)C39—C541.543 (4)
C3—C151.389 (4)C40—C411.437 (4)
C3—C41.469 (3)C41—C421.401 (4)
C4—C51.350 (4)C41—C551.441 (4)
C4—C181.513 (4)C42—C431.438 (4)
C5—C61.532 (3)C43—C571.387 (4)
C6—C651.533 (4)C43—C441.449 (4)
C6—C71.544 (3)C44—C451.368 (4)
C6—C201.550 (4)C45—C461.431 (4)
C7—C81.351 (3)C46—C581.397 (4)
C7—C221.475 (4)C46—C471.435 (4)
C8—C91.462 (3)C47—C481.395 (4)
C8—C251.464 (3)C48—C491.439 (4)
C9—C101.359 (3)C49—C591.373 (4)
C10—C261.477 (3)C49—C501.461 (3)
C10—C111.519 (3)C50—C511.511 (4)
C11—C631.532 (4)C51—C691.534 (4)
C11—C291.542 (4)C51—C521.556 (3)
C11—C121.546 (3)C52—C531.348 (4)
C12—C131.416 (4)C52—C601.519 (4)
C13—C141.389 (4)C53—C541.520 (4)
C13—C301.466 (3)C54—C671.525 (4)
C14—C151.405 (3)C54—C551.543 (4)
C14—C331.542 (4)C55—C561.361 (4)
C15—C161.473 (4)C56—C571.447 (4)
C16—C171.380 (3)C56—C601.548 (4)
C16—C341.421 (4)C57—C581.439 (4)
C17—C371.408 (4)C58—C591.431 (4)
C17—C181.539 (4)C59—C601.541 (4)
C18—C661.527 (3)C60—C681.534 (4)
C18—C191.539 (3)C61—F6111.333 (3)
C19—C201.366 (4)C61—F6121.339 (3)
C19—C381.430 (4)C61—F6131.340 (3)
C20—C211.425 (4)C62—F6221.326 (3)
C21—C401.405 (4)C62—F6211.328 (3)
C21—C221.440 (4)C62—F6231.335 (3)
C22—C231.366 (4)C63—F6321.329 (3)
C23—C421.425 (4)C63—F6311.331 (3)
C23—C241.548 (4)C63—F6331.339 (3)
C24—C251.512 (3)C64—F6411.322 (3)
C24—C611.521 (4)C64—F6431.333 (3)
C24—C441.541 (4)C64—F6421.335 (3)
C25—C261.367 (3)C65—F6531.313 (3)
C26—C271.506 (3)C65—F6511.326 (3)
C27—C621.531 (4)C65—F6521.338 (3)
C27—C281.546 (4)C66—F6611.334 (3)
C27—C451.550 (4)C66—F6621.335 (3)
C28—C291.375 (4)C66—F6631.346 (3)
C28—C471.431 (4)C67—F6711.326 (3)
C29—C301.432 (4)C67—F6721.339 (3)
C30—C311.385 (4)C67—F6731.340 (3)
C31—C481.423 (3)C68—F6811.326 (3)
C31—C321.472 (4)C68—F6831.326 (3)
C32—C501.361 (4)C68—F6821.333 (3)
C32—C331.509 (3)C69—F6921.328 (3)
C33—C701.539 (4)C69—F6911.333 (3)
C33—C341.547 (3)C69—F6931.335 (3)
C34—C351.386 (4)C70—F7011.329 (3)
C35—C361.414 (3)C70—F7031.339 (3)
C35—C511.531 (3)C70—F7021.342 (3)
C9—C1—C64114.0 (2)C38—C39—C40118.5 (2)
C9—C1—C2107.7 (2)C38—C39—C54123.6 (2)
C64—C1—C2111.8 (2)C40—C39—C54109.8 (2)
C9—C1—C5109.8 (2)C21—C40—C39120.0 (2)
C64—C1—C5111.9 (2)C21—C40—C41120.1 (2)
C2—C1—C5100.83 (19)C39—C40—C41109.2 (2)
C12—C2—C3119.2 (2)C42—C41—C40118.9 (2)
C12—C2—C1123.8 (2)C42—C41—C55120.9 (2)
C3—C2—C1108.9 (2)C40—C41—C55109.2 (2)
C15—C3—C2120.8 (2)C41—C42—C23120.8 (2)
C15—C3—C4121.3 (2)C41—C42—C43119.3 (2)
C2—C3—C4108.0 (2)C23—C42—C43109.5 (2)
C5—C4—C3110.7 (2)C57—C43—C42118.8 (2)
C5—C4—C18125.9 (2)C57—C43—C44121.1 (2)
C3—C4—C18120.3 (2)C42—C43—C44108.8 (2)
C4—C5—C6122.8 (2)C45—C44—C43119.6 (2)
C4—C5—C1109.9 (2)C45—C44—C24122.8 (2)
C6—C5—C1123.8 (2)C43—C44—C24109.2 (2)
C5—C6—C65116.1 (2)C44—C45—C46119.8 (2)
C5—C6—C7108.8 (2)C44—C45—C27124.1 (2)
C65—C6—C7110.8 (2)C46—C45—C27109.0 (2)
C5—C6—C20108.5 (2)C58—C46—C45121.2 (2)
C65—C6—C20111.2 (2)C58—C46—C47119.2 (2)
C7—C6—C20100.25 (19)C45—C46—C47109.5 (2)
C8—C7—C22119.4 (2)C48—C47—C28121.0 (2)
C8—C7—C6123.9 (2)C48—C47—C46119.3 (2)
C22—C7—C6109.5 (2)C28—C47—C46109.2 (2)
C7—C8—C9123.2 (2)C47—C48—C31119.5 (2)
C7—C8—C25121.1 (2)C47—C48—C49120.7 (2)
C9—C8—C25107.2 (2)C31—C48—C49107.3 (2)
C10—C9—C8107.5 (2)C59—C49—C48119.7 (2)
C10—C9—C1125.7 (2)C59—C49—C50122.9 (2)
C8—C9—C1121.4 (2)C48—C49—C50107.3 (2)
C9—C10—C26109.3 (2)C32—C50—C49109.2 (2)
C9—C10—C11123.7 (2)C32—C50—C51124.7 (2)
C26—C10—C11122.6 (2)C49—C50—C51121.0 (2)
C10—C11—C63116.4 (2)C50—C51—C35108.0 (2)
C10—C11—C29108.2 (2)C50—C51—C69113.4 (2)
C63—C11—C29110.7 (2)C35—C51—C69110.5 (2)
C10—C11—C12108.1 (2)C50—C51—C52110.5 (2)
C63—C11—C12111.4 (2)C35—C51—C52101.25 (19)
C29—C11—C12100.8 (2)C69—C51—C52112.5 (2)
C2—C12—C13119.8 (2)C53—C52—C60123.2 (2)
C2—C12—C11123.1 (2)C53—C52—C51109.6 (2)
C13—C12—C11110.0 (2)C60—C52—C51123.7 (2)
C14—C13—C12120.9 (2)C52—C53—C36110.6 (2)
C14—C13—C30120.5 (2)C52—C53—C54125.4 (2)
C12—C13—C30108.7 (2)C36—C53—C54120.7 (2)
C13—C14—C15118.8 (2)C53—C54—C67112.0 (2)
C13—C14—C33123.1 (2)C53—C54—C39110.2 (2)
C15—C14—C33110.6 (2)C67—C54—C39110.4 (2)
C3—C15—C14120.0 (2)C53—C54—C55108.4 (2)
C3—C15—C16120.1 (2)C67—C54—C55114.2 (2)
C14—C15—C16108.4 (2)C39—C54—C55101.0 (2)
C17—C16—C34121.0 (2)C56—C55—C41119.8 (2)
C17—C16—C15119.9 (2)C56—C55—C54122.6 (2)
C34—C16—C15108.8 (2)C41—C55—C54109.1 (2)
C16—C17—C37119.6 (2)C55—C56—C57119.6 (2)
C16—C17—C18123.3 (2)C55—C56—C60124.3 (2)
C37—C17—C18110.4 (2)C57—C56—C60109.1 (2)
C4—C18—C66111.0 (2)C43—C57—C58119.1 (2)
C4—C18—C17110.8 (2)C43—C57—C56121.5 (2)
C66—C18—C17110.1 (2)C58—C57—C56108.8 (2)
C4—C18—C19108.5 (2)C46—C58—C59120.9 (2)
C66—C18—C19115.2 (2)C46—C58—C57119.2 (2)
C17—C18—C19100.76 (19)C59—C58—C57109.0 (2)
C20—C19—C38120.0 (2)C49—C59—C58119.9 (2)
C20—C19—C18122.4 (2)C49—C59—C60123.5 (2)
C38—C19—C18109.9 (2)C58—C59—C60109.9 (2)
C19—C20—C21119.6 (2)C52—C60—C68115.8 (2)
C19—C20—C6124.6 (2)C52—C60—C59109.4 (2)
C21—C20—C6109.4 (2)C68—C60—C59110.6 (2)
C40—C21—C20120.1 (2)C52—C60—C56109.2 (2)
C40—C21—C22119.3 (2)C68—C60—C56110.4 (2)
C20—C21—C22110.7 (2)C59—C60—C56100.3 (2)
C23—C22—C21120.7 (2)F611—C61—F612107.2 (2)
C23—C22—C7121.5 (2)F611—C61—F613107.5 (2)
C21—C22—C7106.9 (2)F612—C61—F613107.4 (2)
C22—C23—C42120.1 (2)F611—C61—C24112.7 (2)
C22—C23—C24122.5 (2)F612—C61—C24111.5 (2)
C42—C23—C24109.6 (2)F613—C61—C24110.3 (2)
C25—C24—C61113.7 (2)F622—C62—F621107.3 (2)
C25—C24—C44108.4 (2)F622—C62—F623107.0 (2)
C61—C24—C44114.4 (2)F621—C62—F623107.3 (2)
C25—C24—C23109.3 (2)F622—C62—C27112.3 (2)
C61—C24—C23109.4 (2)F621—C62—C27111.9 (2)
C44—C24—C23100.8 (2)F623—C62—C27110.7 (2)
C26—C25—C8107.7 (2)F632—C63—F631107.8 (2)
C26—C25—C24125.0 (2)F632—C63—F633107.3 (2)
C8—C25—C24122.1 (2)F631—C63—F633107.0 (2)
C25—C26—C10108.2 (2)F632—C63—C11112.6 (2)
C25—C26—C27123.9 (2)F631—C63—C11112.2 (2)
C10—C26—C27123.4 (2)F633—C63—C11109.8 (2)
C26—C27—C62115.3 (2)F641—C64—F643108.2 (2)
C26—C27—C28107.9 (2)F641—C64—F642107.1 (2)
C62—C27—C28112.6 (2)F643—C64—F642107.0 (2)
C26—C27—C45107.9 (2)F641—C64—C1111.9 (2)
C62—C27—C45111.2 (2)F643—C64—C1111.0 (2)
C28—C27—C45100.8 (2)F642—C64—C1111.4 (2)
C29—C28—C47119.1 (2)F653—C65—F651108.2 (2)
C29—C28—C27124.9 (2)F653—C65—F652107.7 (2)
C47—C28—C27109.2 (2)F651—C65—F652105.5 (2)
C28—C29—C30120.1 (2)F653—C65—C6112.5 (2)
C28—C29—C11124.1 (2)F651—C65—C6112.3 (2)
C30—C29—C11109.4 (2)F652—C65—C6110.2 (2)
C31—C30—C29121.0 (2)F661—C66—F662108.0 (2)
C31—C30—C13119.6 (2)F661—C66—F663108.0 (2)
C29—C30—C13108.7 (2)F662—C66—F663107.0 (2)
C30—C31—C48119.3 (2)F661—C66—C18111.9 (2)
C30—C31—C32121.4 (2)F662—C66—C18111.6 (2)
C48—C31—C32107.8 (2)F663—C66—C18110.1 (2)
C50—C32—C31108.4 (2)F671—C67—F672107.8 (2)
C50—C32—C33124.9 (2)F671—C67—F673107.4 (2)
C31—C32—C33121.2 (2)F672—C67—F673107.2 (2)
C32—C33—C70113.3 (2)F671—C67—C54112.7 (2)
C32—C33—C14110.3 (2)F672—C67—C54110.8 (2)
C70—C33—C14110.1 (2)F673—C67—C54110.8 (2)
C32—C33—C34108.4 (2)F681—C68—F683107.7 (2)
C70—C33—C34113.5 (2)F681—C68—F682107.7 (2)
C14—C33—C34100.45 (19)F683—C68—F682107.0 (2)
C35—C34—C16119.2 (2)F681—C68—C60111.1 (2)
C35—C34—C33122.8 (2)F683—C68—C60112.5 (2)
C16—C34—C33109.7 (2)F682—C68—C60110.6 (2)
C34—C35—C36119.6 (2)F692—C69—F691106.8 (2)
C34—C35—C51124.1 (2)F692—C69—F693107.2 (2)
C36—C35—C51108.8 (2)F691—C69—F693107.5 (2)
C37—C36—C35120.7 (2)F692—C69—C51111.0 (2)
C37—C36—C53121.0 (2)F691—C69—C51112.4 (2)
C35—C36—C53108.1 (2)F693—C69—C51111.7 (2)
C36—C37—C17119.7 (2)F701—C70—F703107.5 (2)
C36—C37—C38120.0 (2)F701—C70—F702107.2 (2)
C17—C37—C38108.8 (2)F703—C70—F702107.1 (2)
C39—C38—C19121.6 (2)F701—C70—C33113.2 (2)
C39—C38—C37120.4 (2)F703—C70—C33111.1 (2)
C19—C38—C37108.2 (2)F702—C70—C33110.4 (2)

Experimental details

Crystal data
Chemical formulaC70F30
Mr1410.70
Crystal system, space groupTriclinic, P1
Temperature (K)296
a, b, c (Å)11.0257 (4), 11.4172 (4), 20.4527 (7)
α, β, γ (°)82.369 (2), 77.010 (2), 65.543 (2)
V3)2281.36 (14)
Z2
Radiation typeMo Kα
µ (mm1)0.21
Crystal size (mm)0.20 × 0.15 × 0.07
Data collection
DiffractometerBruker SMART CCD area-detector
Absorption correctionMulti-scan
(SADABS; Bruker, 2000)
Tmin, Tmax0.959, 0.986
No. of measured, independent and
observed [I > 2σ(I)] reflections
77789, 10733, 6553
Rint0.071
(sin θ/λ)max1)0.658
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.051, 0.122, 1.03
No. of reflections10733
No. of parameters901
Δρmax, Δρmin (e Å3)0.37, 0.35

Computer programs: SMART (Bruker, 2000), SMART, SAINT (Bruker, 2000), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 2000), SHELXTL.

 

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