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The title complex, [Os(C6F5S)4(C18H15P)], crystallizes with three independent mol­ecules in the asymmetric unit. Two of these have very similar conformations, while in the third, the axial thiol­ate ligand has a rotation that differs by ca 21.5°. The coordination around the metal atom is trigonal bipyramidal and the supra­molecular structure involves an unusual double-stranded backbone.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270106011413/bm1627sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270106011413/bm1627Isup2.hkl
Contains datablock I

CCDC reference: 609404

Comment top

Owing to their ability to coordinate to almost every transition metal, tertiary phosphines, PR3, are widely used for the preparation of stable organometallic complexes. Within this class of ligands, triphenylphosphine is one of the most commonly used (Crabtree, 2001); for example, it is used for stabilizing 16-electron complexes such as Wilkinson's catalyst [RhCl(PPh3)3] or Vaska's catalyst [trans-IrCl(CO)(PPh3)2]. Approximately 9000 PPh3-containing transition metal complexes appear in the Cambridge Structural Database, in 430 of which the metal centre is osmium (CSD; Version 5.27; Allen, 2002). The title compound, (I), was crystallized as part of a long-standing project involving mononuclear Os-based complexes of a variety of thiolate and phosphine ligands. Although this air-stable complex has been available as single crystals for a decade, X-ray data had never been measured, since the formula and coordination geometry were available from analytical data and by analogy with a structurally characterized complex containing SC6F4H thiolate functionalities in place of SC6F5 (Arroyo et al., 1994).

The asymmetric unit of (I) contains three independent molecules of [Os(SC6F5)4(PPh3)] in general positions, with no evidence of pseudo- or non-crystallographic symmetry. In each molecule (denoted A, B and C hereinafter; see Figs. 1, 2 and 3), the metal centre displays a trigonal–bipyramidal coordination geometry very similar to that found in the closely related complex [Os(SC6F4H)4(PPh3)] (Arroyo et al., 1994). This geometry has also been observed in a number of OsIV complexes of general formula [Os(SR')4(PR3)] where PR3 is a para-substituted tertiary phosphine and the SR' groups are thiolates with various degrees of F-substitution (Mendoza et al., 2006). The axial positions in (I) are occupied by mutually trans thiolate and triphenylphosphine ligands [S—Os—P = 173.81 (9)–176.85 (9)°], while the remaining three equatorial positions are occupied by three thiolate ligands. For obvious steric reasons (Fig. 1), the pentafluorophenyl rings of the equatorial ligands are directed away from the axial phosphine ligand. The P—Cipso bonds are staggered with respect to the equatorial Os—S bonds; such an arrangement probably minimizes the overall steric hindrance in the whole molecule. Other bond lengths and angles in (I) are within normal ranges and no unexpected features were detected.

A least-squares fit between the OsS4P coordination environments of the three independent molecules in (I) shows that the geometry for this core is constant (the r.m.s. deviations for each pair of molecules are 0.048 Å for A/B and 0.035 Å for both B/C and A/C. However, consideration of the entire molecules clearly shows that two rotamers are present in the solid state (Fig. 4); while molecules B and C match very well, the axial thiolate ligand in molecule A is rotated by ca 21.5° relative to those in molecules B and C. From the positions of the axial thiolate groups in both rotamers, it can be seen that the observed rotational isomerism is due to a non-restricted rotation about Os—S and S—Cipsoσ bonds, which is reflected in the Sequatorial—Os—Saxial—Cipso torsion angles (Table 1). The Z' ≠ 1 value obtained for (I) may also be connected to a limited libration of the terminal thiolate groups, affecting above all the functional group bonded to atom S3 (Fig. 4). Complex (I) is thus found in the solid state as a 1:2 mixture of rotamers. Some related cases of organometallic cocrystals have been described; for example, two rotamers of a Pd maleic anhydride complex have been observed in a single-crystal (Gómez-de la Torre et al., 1998). A remarkable example has also been described for [PtCl2(quinoline)2], which crystallizes as a 1:1 mixture of head-to-head and head-to-tail conformers (Davies et al., 2001). The extensive work described in that paper showed that in DMF solution these conformers also interconvert by rotation about a Pt—-N bond. In the case of (I), no evidence has so far been found to support an interconversion mechanism in solution, and the minor differences in conformation in the solid state may be a consequence of crystal packing forces.

Crystal structures with Z' > 1 can pose experimental problems, as the molecules in these crystals may be not very densely packed, giving poorly diffracting samples (Lehmler et al., 2002) or low-melting materials (McCourt et al., 1996). However, this is not the case for (I), where the packing index (Spek, 2003) of 0.664 falls in the normal range for organometallic compounds and the density of 1.898 Mg m−3 is comparable to the value of 1.846 Mg m−3 observed for the Z' = 1 complex [Os(SC6F4H)4(PPh3)] (Arroyo et al., 1994). In (I), molecules are well packed at van der Waals distances, leaving no significant voids (Spek, 2003). This efficient packing could be related to the near-globular shape of the molecule, and the fact that the F atoms are relegated to one half of the cooordination sphere, while the other hemisphere, occupied by the PPh3 ligand, contains only C and H atoms. This arrangement results in polar molecules which can pack according to essentially electrostatic forces.

The centroid of the asymmetric unit computed using all the atoms in the three independent molecules lies at (0.581, 0.571, 0.179), close to the 21 screw axis at (1/2, y, 1/4). As a consequence, the array of three molecules forms a zigzag chain running along the b axis (Fig. 5), its period of b/3 14.9 Å being imposed by symmetry. Owing to the mutually trans arrangement of the F-containing SC6F5 ligands and the H-containing PPh3 ligand within the coordination sphere, the supramolecular structure of (I) is based on an unusual double-stranded backbone running parallel to the b axis. One strand contains all F atoms [shown in pale grey in Fig. 5 (green in the online issue)] while the second strand, embedded with the first one, contains C and H atoms of the PPh3 ligands [shown in dark grey (blue) in Fig. 5]. This supramolecular association of asymmetric units in (I) is reflected in the anisotropy of the unit cell, with a b/a ratio close to 3.5.

Work is now underway to characterize (I) in solution, mainly using variable temperature 19F NMR experiments. The current Z' = 3 complex is unique within the closely analogous series of [Os(SR')4(PR3)] complexes we have synthesized over a decade (Please insert references to these), which otherwise crystallize with Z' = 1. Therefore, it would not be surprising if a structure with Z' = 1 were subsequently identified for the title complex, perhaps by varying the experimental conditions used for synthesis and crystal growth.

Experimental top

The title compound was prepared following a published procedure (Arroyo et al., 1994) in a ca 87% yield, and crystallized by slow evaporation from a hexane–dichloromethane (3:2) solution at 298 K.

Refinement top

The structure was refined (Sheldrick, 1998) using a least-squares matrix partitioned into three blocks, each containing positional and displacement parameters for a single molecule. H atoms were placed in idealized positions and refined using a riding-model approximation (C—H = 0.93 Å) and fixed isotropic displacement parameters [Uiso(H) = 1.2Ueq(carrier C atom)]. In order to obtain a sensible geometry for the PPh3 and SC6F5 ligands, C atoms of each ring were restrained to lie in a common plane (chiral volumes defined by tetrahedra restrained to 0 with standard deviation 0.1 Å3) and twofold symmetry was applied to six-membered rings, within a standard deviation of 0.02 Å. Similarity restraints were applied, with a 0.02 Å standard deviation, for all C6H5 or C6F5 units in each independent molecule. Finally, rigid bond restraints were applied for all CC bonds in these ligands; the components of the anisotropic displacement parameters in the direction of each bond were restrained to be equal within an effective standard deviation of 0.01 Å2. In the last cycles, a set of 20 reflections with Fo >> Fc was omitted, yielding slightly better residual parameters. The highest peak and deepest hole in the difference Fourier synthesis, which lie, respectively, 0.84 and 0.91 Å from atom Os1A, may result from limitations in the absorption corrections applied and have no chemical significance. Displacement parameters for F atoms [Ueq range 0.0692 (17)–0.224 (8) Å2] are significantly higher than those of their carrier C atoms [Ueq range 0.046 (2)–0.157 (8) Å2]. However, this is a feature found in the majority of perfluorinated compounds.

Computing details top

Data collection: XSCANS (Siemens, 1996); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXTL-Plus (Sheldrick, 1998); program(s) used to refine structure: SHELXTL-Plus; molecular graphics: SHELXTL-Plus and Mercury (Version 1.4.1; Bruno et al., 2002); software used to prepare material for publication: SHELXTL-Plus.

Figures top
[Figure 1] Fig. 1. A view of molecule A in the asymmetric unit of (I), with displacement ellipsoids drawn at the 10% probability level. H atoms have been omitted for clarity. The labelling scheme is given for non-F atoms. F atoms are labelled as their carrier C atoms.
[Figure 2] Fig. 2. A view of molecule B with displacement ellipsoids drawn at the 10% probability level. H atoms have been omitted and the numbering scheme is analogous to that adopted for molecule A (Fig. 1), substituting suffix `B' for suffix `A'.
[Figure 3] Fig. 3. A view of molecule C with displacement ellipsoids drawn at the 10% probability level. H atoms have been omitted and the numbering scheme is analogous to that adopted for molecule A (Fig. 1), substituting suffix `C' for suffix `A'.
[Figure 4] Fig. 4. Overlay of the three non-symmetry-related molecules present in the solid state for (I). The fit has been carried out on Os, S and P atoms by using the overlay facility of Mercury (Version 1.4.1; Bruno et al., 2002). [Colour code for online issue: grey = molecule A, blue = molecule B, green = molecule C.]
[Figure 5] Fig. 5. Part of the packing structure of (I), in a CPK spacefill representation (Bruno et al., 2002), viewed down [100] (left) and down [001] (right). The vertical axis corresponds in both views to the b cell axis. Pale-grey (or green online) atoms identify the hemisphere containing fluorinated thiolate groups, whereas dark-grey (or blue) atoms identify the hemisphere with the C and H atoms of the PPh3 ligands.
Tetrakis(pentafluorobenzenethiolato-κS)(triphenylphosphine-κP)osmium(IV) top
Crystal data top
[Os(C6F5S)4(C18H15P)]F(000) = 7224
Mr = 1248.95Dx = 1.898 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 88 reflections
a = 13.0394 (13) Åθ = 3.2–14.0°
b = 44.781 (3) ŵ = 3.26 mm1
c = 22.8023 (17) ÅT = 299 K
β = 100.051 (8)°Tabular prism, dark green
V = 13110.4 (19) Å30.4 × 0.2 × 0.2 mm
Z = 12
Data collection top
Bruker P4
diffractometer
15318 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube, FN4Rint = 0.045
Graphite monochromatorθmax = 25.0°, θmin = 1.6°
2θ/ω scansh = 152
Absorption correction: ψ scan
(XSCANS; Siemens, 1996)
k = 531
Tmin = 0.362, Tmax = 0.521l = 2627
27759 measured reflections3 standard reflections every 97 reflections
22988 independent reflections intensity decay: 3.5%
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full with fixed elements per cycleHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.055H-atom parameters constrained
wR(F2) = 0.144 w = 1/[σ2(Fo2) + (0.0398P)2 + 114.1882P]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.002
22988 reflectionsΔρmax = 1.56 e Å3
1838 parametersΔρmin = 1.84 e Å3
1209 restraintsExtinction correction: SHELXTL-Plus, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.000195 (12)
Crystal data top
[Os(C6F5S)4(C18H15P)]V = 13110.4 (19) Å3
Mr = 1248.95Z = 12
Monoclinic, P21/cMo Kα radiation
a = 13.0394 (13) ŵ = 3.26 mm1
b = 44.781 (3) ÅT = 299 K
c = 22.8023 (17) Å0.4 × 0.2 × 0.2 mm
β = 100.051 (8)°
Data collection top
Bruker P4
diffractometer
15318 reflections with I > 2σ(I)
Absorption correction: ψ scan
(XSCANS; Siemens, 1996)
Rint = 0.045
Tmin = 0.362, Tmax = 0.5213 standard reflections every 97 reflections
27759 measured reflections intensity decay: 3.5%
22988 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0551209 restraints
wR(F2) = 0.144H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0398P)2 + 114.1882P]
where P = (Fo2 + 2Fc2)/3
22988 reflectionsΔρmax = 1.56 e Å3
1838 parametersΔρmin = 1.84 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Os1A0.81405 (3)0.400663 (9)0.057024 (16)0.04462 (11)
P1A0.78183 (19)0.36943 (6)0.02997 (10)0.0448 (6)
C1A0.7903 (6)0.32975 (18)0.0132 (3)0.046 (2)
C2A0.8734 (7)0.31861 (19)0.0262 (4)0.058 (2)
H2AA0.92370.33170.04530.069*
C3A0.8838 (8)0.2883 (2)0.0381 (4)0.070 (3)
H3AA0.94110.28110.06440.084*
C4A0.8091 (8)0.2691 (2)0.0108 (5)0.073 (3)
H4AA0.81560.24870.01860.088*
C5A0.7252 (9)0.2795 (2)0.0277 (5)0.076 (3)
H5AA0.67460.26630.04590.092*
C6A0.7146 (7)0.30962 (19)0.0400 (4)0.061 (3)
H6AA0.65680.31650.06620.073*
C7A0.8743 (7)0.37471 (18)0.0805 (4)0.047 (2)
C8A0.8938 (8)0.4027 (2)0.1008 (4)0.066 (3)
H8AA0.86210.41920.08690.079*
C9A0.9596 (9)0.4068 (2)0.1416 (5)0.077 (3)
H9AA0.97080.42590.15540.092*
C10A1.0077 (9)0.3829 (2)0.1615 (5)0.085 (4)
H10A1.05280.38560.18850.102*
C11A0.9898 (9)0.3549 (2)0.1419 (5)0.084 (4)
H11A1.02320.33870.15570.101*
C12A0.9228 (8)0.3503 (2)0.1019 (5)0.063 (3)
H12A0.91020.33110.08940.076*
C13A0.6548 (6)0.3742 (2)0.0766 (3)0.049 (2)
C14A0.6425 (7)0.3715 (3)0.1380 (4)0.065 (3)
H14A0.70040.36810.15580.078*
C15A0.5446 (8)0.3737 (3)0.1730 (4)0.077 (3)
H15A0.53690.37130.21410.093*
C16A0.4600 (8)0.3793 (3)0.1474 (4)0.079 (3)
H16A0.39490.38170.17110.095*
C17A0.4702 (7)0.3814 (3)0.0871 (5)0.072 (3)
H17A0.41160.38430.06980.086*
C18A0.5674 (7)0.3790 (2)0.0513 (4)0.060 (3)
H18A0.57390.38080.01020.072*
S1A0.8658 (2)0.43036 (6)0.14567 (11)0.0546 (6)
C19A0.7687 (6)0.45069 (18)0.1723 (3)0.052 (2)
C20A0.8007 (7)0.47410 (18)0.2111 (3)0.068 (3)
C21A0.7313 (8)0.4906 (2)0.2371 (4)0.085 (3)
C22A0.6282 (8)0.4841 (3)0.2254 (6)0.100 (4)
C23A0.5938 (8)0.4614 (2)0.1878 (6)0.089 (4)
C24A0.6631 (7)0.4452 (2)0.1610 (5)0.068 (3)
F20A0.9009 (5)0.48200 (16)0.2222 (3)0.090 (2)
F21A0.7663 (7)0.51326 (16)0.2739 (3)0.125 (3)
F22A0.5602 (8)0.5001 (2)0.2508 (4)0.155 (4)
F23A0.4922 (6)0.4554 (2)0.1734 (5)0.143 (4)
F24A0.6229 (5)0.42444 (15)0.1215 (3)0.0828 (19)
S2A0.7342 (2)0.36525 (6)0.09916 (11)0.0586 (7)
C25A0.7393 (6)0.3673 (2)0.1772 (3)0.053 (2)
C26A0.8296 (7)0.3599 (3)0.2154 (4)0.063 (3)
C27A0.8320 (7)0.3577 (3)0.2760 (4)0.067 (3)
C28A0.7453 (7)0.3629 (2)0.2992 (4)0.066 (3)
C29A0.6546 (7)0.3697 (3)0.2630 (4)0.071 (3)
C30A0.6518 (6)0.3714 (2)0.2025 (3)0.057 (2)
F26A0.9156 (5)0.35342 (18)0.1944 (3)0.096 (2)
F27A0.9211 (6)0.34997 (19)0.3116 (3)0.114 (3)
F28A0.7486 (7)0.36079 (19)0.3584 (3)0.110 (3)
F29A0.5670 (6)0.3738 (2)0.2850 (3)0.111 (3)
F30A0.5597 (4)0.37655 (18)0.1686 (3)0.089 (2)
S3A0.98068 (19)0.39398 (6)0.05116 (12)0.0583 (7)
C31A1.0700 (7)0.4172 (2)0.0988 (3)0.056 (2)
C32A1.1099 (8)0.4419 (2)0.0750 (4)0.068 (3)
C33A1.1869 (8)0.4588 (2)0.1080 (4)0.072 (3)
C34A1.2227 (8)0.4518 (2)0.1656 (4)0.071 (3)
C35A1.1848 (8)0.4277 (2)0.1906 (4)0.071 (3)
C36A1.1093 (8)0.4103 (2)0.1573 (4)0.068 (3)
F32A1.0778 (6)0.44890 (17)0.0180 (3)0.099 (2)
F33A1.2262 (6)0.48226 (18)0.0826 (3)0.113 (3)
F34A1.2966 (5)0.46890 (15)0.1981 (3)0.100 (2)
F35A1.2185 (7)0.42134 (18)0.2480 (3)0.123 (3)
F36A1.0760 (6)0.38654 (16)0.1829 (3)0.102 (3)
S4A0.7319 (2)0.43629 (6)0.00079 (11)0.0602 (7)
C37A0.7254 (7)0.4712 (2)0.0370 (4)0.067 (3)
C38A0.6317 (9)0.4822 (2)0.0476 (5)0.098 (4)
C39A0.6253 (9)0.5096 (3)0.0752 (6)0.129 (6)
C40A0.7129 (10)0.5258 (3)0.0918 (8)0.157 (8)
C41A0.8056 (10)0.5164 (3)0.0803 (6)0.129 (6)
C42A0.8118 (9)0.4891 (2)0.0526 (5)0.096 (4)
F38A0.5449 (6)0.4662 (2)0.0332 (4)0.123 (3)
F39A0.5337 (9)0.5191 (3)0.0865 (4)0.211 (7)
F40A0.7073 (12)0.5526 (2)0.1187 (4)0.224 (8)
F41A0.8917 (10)0.5324 (2)0.0974 (4)0.199 (7)
F42A0.9036 (7)0.48040 (19)0.0421 (4)0.117 (3)
Os1B0.22749 (3)0.563220 (9)0.437265 (16)0.04504 (11)
P1B0.2583 (2)0.53567 (6)0.52920 (11)0.0476 (6)
C1B0.3842 (6)0.54325 (19)0.5748 (3)0.047 (2)
C2B0.4742 (7)0.5393 (2)0.5511 (4)0.063 (3)
H2BA0.46850.53310.51180.076*
C3B0.5714 (7)0.5444 (3)0.5836 (5)0.076 (3)
H3BA0.63040.54170.56640.092*
C4B0.5807 (8)0.5535 (3)0.6414 (5)0.079 (3)
H4BA0.64630.55660.66410.095*
C5B0.4940 (8)0.5582 (3)0.6658 (4)0.084 (4)
H5BA0.50070.56520.70470.101*
C6B0.3957 (7)0.5527 (3)0.6332 (4)0.067 (3)
H6BA0.33720.55530.65080.081*
C7B0.2549 (7)0.49540 (18)0.5230 (4)0.051 (2)
C8B0.1767 (7)0.48155 (19)0.4830 (4)0.061 (3)
H8BA0.12710.49330.45920.073*
C9B0.1709 (8)0.4509 (2)0.4776 (5)0.067 (3)
H9BA0.11780.44230.45040.080*
C10B0.2428 (8)0.4333 (2)0.5122 (5)0.073 (3)
H10B0.23980.41270.50850.088*
C11B0.3193 (9)0.4467 (2)0.5522 (5)0.078 (3)
H11B0.36780.43480.57640.094*
C12B0.3267 (8)0.4770 (2)0.5579 (5)0.070 (3)
H12B0.38020.48540.58530.084*
C13B0.1645 (7)0.54369 (19)0.5776 (4)0.054 (2)
C14B0.1171 (8)0.5217 (2)0.6059 (4)0.062 (3)
H14B0.13110.50180.59940.075*
C15B0.0490 (9)0.5290 (3)0.6438 (5)0.081 (3)
H15B0.01820.51400.66300.097*
C16B0.0270 (9)0.5582 (3)0.6532 (5)0.079 (3)
H16B0.01860.56310.67890.095*
C17B0.0718 (8)0.5802 (2)0.6251 (5)0.073 (3)
H17B0.05720.60010.63180.087*
C18B0.1384 (7)0.5732 (2)0.5868 (4)0.062 (3)
H18B0.16650.58830.56670.075*
S1B0.2021 (2)0.58884 (6)0.34269 (10)0.0540 (6)
C19B0.1618 (7)0.62618 (18)0.3421 (3)0.051 (2)
C20B0.1771 (6)0.64344 (19)0.2938 (3)0.065 (3)
C21B0.1464 (8)0.6726 (2)0.2871 (4)0.086 (4)
C22B0.0966 (11)0.6859 (2)0.3277 (5)0.094 (4)
C23B0.0811 (9)0.6701 (2)0.3766 (4)0.071 (3)
C24B0.1155 (7)0.64122 (18)0.3841 (4)0.055 (2)
F20B0.2267 (6)0.63155 (15)0.2529 (3)0.089 (2)
F21B0.1639 (8)0.68835 (18)0.2397 (3)0.130 (3)
F22B0.0645 (9)0.71442 (16)0.3227 (4)0.144 (4)
F23B0.0350 (6)0.68263 (16)0.4184 (3)0.106 (3)
F24B0.1046 (5)0.62711 (13)0.4344 (2)0.0692 (17)
S2B0.3339 (2)0.59659 (6)0.48716 (11)0.0560 (6)
C25B0.3562 (7)0.62913 (17)0.4470 (4)0.050 (2)
C26B0.4155 (8)0.62907 (18)0.4021 (4)0.059 (3)
C27B0.4351 (8)0.6551 (2)0.3741 (4)0.067 (3)
C28B0.3989 (9)0.6817 (2)0.3910 (5)0.076 (3)
C29B0.3439 (8)0.68276 (18)0.4364 (4)0.066 (3)
C30B0.3245 (7)0.65663 (18)0.4641 (4)0.054 (2)
F26B0.4558 (5)0.60405 (13)0.3853 (3)0.083 (2)
F27B0.4899 (6)0.65464 (17)0.3295 (3)0.106 (3)
F28B0.4173 (7)0.70715 (16)0.3642 (4)0.120 (3)
F29B0.3096 (6)0.70859 (14)0.4549 (4)0.104 (3)
F30B0.2706 (5)0.65783 (15)0.5091 (3)0.086 (2)
S3B0.3031 (2)0.52564 (6)0.39786 (12)0.0664 (8)
C31B0.3096 (6)0.5313 (2)0.3219 (4)0.058 (2)
C32B0.2272 (8)0.5233 (3)0.2777 (4)0.084 (3)
C33B0.2300 (9)0.5294 (3)0.2191 (4)0.111 (5)
C34B0.3161 (8)0.5415 (3)0.2034 (4)0.113 (5)
C35B0.4005 (9)0.5484 (3)0.2456 (4)0.093 (4)
C36B0.3962 (7)0.5437 (2)0.3045 (4)0.067 (3)
F32B0.1450 (6)0.5095 (2)0.2911 (4)0.132 (4)
F33B0.1506 (8)0.5218 (3)0.1763 (4)0.178 (5)
F34B0.3205 (10)0.5469 (3)0.1463 (3)0.203 (6)
F35B0.4855 (8)0.5605 (2)0.2306 (5)0.157 (4)
F36B0.4801 (5)0.54955 (15)0.3455 (3)0.093 (2)
S4B0.06043 (19)0.55769 (6)0.44211 (11)0.0558 (7)
C37B0.0313 (7)0.57646 (19)0.3872 (3)0.053 (2)
C38B0.0923 (7)0.5984 (2)0.4064 (4)0.065 (3)
C39B0.1719 (9)0.6115 (3)0.3683 (5)0.097 (4)
C40B0.1963 (9)0.6023 (2)0.3106 (4)0.092 (4)
C41B0.1378 (8)0.5807 (3)0.2900 (4)0.085 (3)
C42B0.0578 (7)0.5676 (2)0.3284 (4)0.068 (3)
F38B0.0724 (5)0.60793 (16)0.4624 (3)0.083 (2)
F39B0.2290 (7)0.6332 (2)0.3875 (4)0.130 (3)
F40B0.2737 (7)0.6154 (2)0.2734 (4)0.152 (4)
F41B0.1594 (7)0.5718 (2)0.2332 (3)0.126 (3)
F42B0.0050 (5)0.54502 (16)0.3087 (3)0.091 (2)
Os1C0.71310 (3)0.728663 (8)0.038446 (16)0.04505 (10)
P1C0.6882 (2)0.69785 (6)0.04954 (11)0.0466 (6)
C1C0.5624 (6)0.7020 (2)0.0989 (3)0.049 (2)
C2C0.4710 (7)0.7033 (2)0.0754 (4)0.061 (3)
H2CA0.47450.70210.03430.074*
C3C0.3757 (7)0.7061 (2)0.1117 (5)0.071 (3)
H3CA0.31520.70680.09530.085*
C4C0.3700 (8)0.7081 (3)0.1719 (5)0.082 (3)
H4CA0.30560.71020.19650.099*
C5C0.4584 (8)0.7068 (3)0.1961 (4)0.082 (4)
H5CA0.45390.70820.23710.098*
C6C0.5548 (7)0.7036 (3)0.1600 (4)0.068 (3)
H6CA0.61460.70250.17700.082*
C7C0.6976 (6)0.65800 (18)0.0356 (4)0.047 (2)
C8C0.7798 (7)0.6468 (2)0.0052 (4)0.061 (3)
H8CA0.82880.65980.02590.074*
C9C0.7894 (8)0.6165 (2)0.0155 (5)0.067 (3)
H9CA0.84540.60920.04270.081*
C10C0.7171 (8)0.5970 (2)0.0138 (5)0.068 (3)
H10C0.72280.57660.00660.082*
C11C0.6362 (9)0.6084 (2)0.0542 (5)0.082 (4)
H11C0.58720.59530.07460.099*
C12C0.6250 (8)0.63828 (19)0.0654 (5)0.065 (3)
H12C0.56900.64530.09280.078*
C13C0.7825 (7)0.70525 (18)0.0978 (4)0.047 (2)
C14C0.8299 (8)0.6827 (2)0.1247 (4)0.070 (3)
H14C0.81790.66290.11590.083*
C15C0.8952 (9)0.6894 (3)0.1648 (5)0.085 (4)
H15C0.92690.67410.18250.102*
C16C0.9131 (10)0.7183 (3)0.1785 (5)0.089 (4)
H16C0.95680.72270.20540.107*
C17C0.8666 (9)0.7407 (2)0.1523 (5)0.074 (3)
H17C0.87890.76040.16170.089*
C18C0.8016 (8)0.7346 (2)0.1122 (4)0.061 (3)
H18C0.77060.75020.09470.073*
S1C0.7344 (2)0.75545 (6)0.13147 (11)0.0545 (6)
C19C0.7652 (6)0.79377 (18)0.1330 (3)0.052 (2)
C20C0.7404 (6)0.80998 (19)0.1805 (4)0.065 (3)
C21C0.7636 (8)0.8396 (2)0.1885 (4)0.086 (4)
C22C0.8134 (10)0.8542 (2)0.1493 (5)0.096 (4)
C23C0.8394 (9)0.8393 (2)0.1021 (5)0.083 (3)
C24C0.8135 (8)0.80988 (19)0.0939 (4)0.059 (2)
F20C0.6902 (6)0.79685 (16)0.2199 (3)0.093 (2)
F21C0.7369 (8)0.85480 (18)0.2342 (4)0.133 (3)
F22C0.8384 (8)0.88328 (16)0.1564 (4)0.135 (3)
F23C0.8880 (6)0.85326 (16)0.0623 (4)0.114 (3)
F24C0.8357 (5)0.79645 (14)0.0451 (3)0.0751 (18)
S2C0.6110 (2)0.76131 (6)0.01677 (11)0.0582 (7)
C25C0.5824 (7)0.79400 (17)0.0216 (4)0.047 (2)
C26C0.5188 (7)0.79306 (18)0.0646 (4)0.057 (2)
C27C0.4951 (8)0.81813 (19)0.0933 (4)0.066 (3)
C28C0.5283 (8)0.84523 (19)0.0772 (4)0.069 (3)
C29C0.5871 (8)0.84745 (17)0.0334 (4)0.062 (3)
C30C0.6105 (7)0.82195 (17)0.0052 (4)0.052 (2)
F26C0.4817 (5)0.76734 (13)0.0805 (3)0.0752 (18)
F27C0.4359 (6)0.81663 (17)0.1357 (3)0.101 (2)
F28C0.5040 (7)0.87020 (15)0.1044 (3)0.106 (3)
F29C0.6183 (6)0.87415 (13)0.0165 (3)0.096 (2)
F30C0.6689 (5)0.82440 (15)0.0375 (3)0.086 (2)
S3C0.6361 (2)0.69189 (6)0.07957 (11)0.0594 (7)
C31C0.6426 (6)0.6963 (2)0.1573 (3)0.059 (3)
C32C0.7277 (7)0.6863 (2)0.1970 (4)0.069 (3)
C33C0.7322 (8)0.6888 (3)0.2573 (4)0.087 (4)
C34C0.6537 (8)0.7027 (3)0.2787 (4)0.092 (4)
C35C0.5665 (8)0.7115 (3)0.2411 (4)0.089 (4)
C36C0.5621 (7)0.7084 (2)0.1811 (4)0.064 (3)
F32C0.8056 (5)0.67286 (18)0.1771 (4)0.108 (3)
F33C0.8168 (7)0.6802 (2)0.2948 (4)0.153 (4)
F34C0.6569 (9)0.7054 (2)0.3377 (3)0.158 (5)
F35C0.4855 (8)0.7239 (2)0.2615 (4)0.147 (4)
F36C0.4753 (5)0.71718 (18)0.1450 (3)0.099 (2)
S4C0.8804 (2)0.72310 (6)0.03597 (11)0.0556 (6)
C37C0.9700 (7)0.7455 (2)0.0857 (3)0.056 (2)
C38C1.0247 (7)0.7667 (2)0.0596 (3)0.059 (3)
C39C1.1046 (8)0.7827 (2)0.0919 (4)0.076 (3)
C40C1.1303 (8)0.7778 (2)0.1515 (4)0.071 (3)
C41C1.0787 (7)0.7572 (2)0.1790 (4)0.064 (3)
C42C1.0008 (7)0.7407 (2)0.1461 (4)0.061 (3)
F38C1.0001 (5)0.77225 (15)0.0015 (2)0.0749 (18)
F39C1.1557 (6)0.80312 (17)0.0659 (3)0.110 (3)
F40C1.2089 (6)0.79339 (17)0.1842 (3)0.105 (3)
F41C1.1041 (6)0.75297 (16)0.2379 (3)0.092 (2)
F42C0.9530 (5)0.71980 (14)0.1738 (3)0.0777 (18)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Os1A0.0464 (2)0.0513 (2)0.0348 (2)0.00265 (18)0.00334 (16)0.00362 (17)
P1A0.0445 (14)0.0521 (14)0.0373 (13)0.0052 (12)0.0060 (11)0.0041 (11)
C1A0.045 (5)0.058 (5)0.038 (5)0.012 (4)0.012 (4)0.003 (4)
C2A0.056 (6)0.058 (5)0.058 (6)0.001 (5)0.007 (4)0.007 (5)
C3A0.077 (7)0.066 (6)0.067 (7)0.006 (5)0.010 (5)0.008 (6)
C4A0.088 (8)0.052 (6)0.081 (8)0.001 (5)0.020 (6)0.009 (5)
C5A0.091 (8)0.052 (5)0.087 (9)0.014 (6)0.018 (6)0.012 (6)
C6A0.052 (6)0.060 (6)0.066 (7)0.012 (5)0.001 (5)0.004 (5)
C7A0.044 (5)0.050 (5)0.045 (5)0.011 (4)0.007 (4)0.006 (4)
C8A0.080 (8)0.061 (6)0.061 (7)0.003 (6)0.025 (5)0.003 (5)
C9A0.083 (9)0.082 (7)0.070 (8)0.019 (6)0.029 (6)0.012 (6)
C10A0.074 (8)0.112 (8)0.080 (9)0.013 (7)0.042 (7)0.006 (7)
C11A0.085 (9)0.087 (7)0.093 (9)0.005 (7)0.052 (7)0.001 (7)
C12A0.070 (7)0.060 (6)0.067 (7)0.003 (5)0.032 (5)0.006 (5)
C13A0.052 (5)0.057 (6)0.036 (4)0.003 (5)0.004 (4)0.004 (4)
C14A0.059 (5)0.092 (8)0.044 (5)0.011 (6)0.008 (4)0.004 (6)
C15A0.075 (7)0.098 (9)0.050 (6)0.012 (7)0.011 (4)0.002 (6)
C16A0.053 (6)0.096 (9)0.077 (6)0.005 (6)0.020 (5)0.009 (7)
C17A0.044 (5)0.086 (8)0.083 (6)0.002 (6)0.002 (5)0.004 (7)
C18A0.054 (5)0.076 (7)0.050 (5)0.003 (6)0.009 (4)0.003 (5)
S1A0.0536 (15)0.0651 (17)0.0420 (13)0.0018 (13)0.0000 (11)0.0116 (12)
C19A0.070 (5)0.045 (5)0.043 (5)0.000 (5)0.013 (5)0.008 (4)
C20A0.100 (8)0.060 (7)0.041 (6)0.008 (6)0.008 (6)0.001 (5)
C21A0.152 (10)0.049 (7)0.059 (7)0.008 (7)0.035 (8)0.005 (5)
C22A0.134 (9)0.076 (9)0.103 (11)0.039 (8)0.055 (10)0.007 (6)
C23A0.077 (8)0.083 (9)0.116 (11)0.015 (6)0.042 (7)0.011 (7)
C24A0.068 (6)0.066 (7)0.073 (8)0.007 (5)0.020 (6)0.008 (5)
F20A0.106 (6)0.089 (5)0.071 (4)0.008 (4)0.001 (4)0.028 (4)
F21A0.209 (10)0.082 (5)0.087 (6)0.022 (6)0.034 (6)0.035 (4)
F22A0.192 (10)0.137 (8)0.163 (9)0.069 (7)0.106 (8)0.002 (7)
F23A0.088 (6)0.167 (9)0.186 (10)0.028 (6)0.058 (6)0.005 (8)
F24A0.059 (4)0.081 (5)0.106 (5)0.002 (3)0.008 (4)0.008 (4)
S2A0.0735 (18)0.0639 (17)0.0398 (13)0.0138 (14)0.0134 (13)0.0065 (12)
C25A0.050 (5)0.067 (7)0.041 (5)0.002 (5)0.006 (4)0.004 (5)
C26A0.055 (6)0.074 (7)0.061 (6)0.002 (6)0.010 (5)0.014 (6)
C27A0.058 (6)0.072 (7)0.062 (6)0.003 (6)0.014 (5)0.010 (6)
C28A0.094 (7)0.065 (7)0.038 (5)0.027 (6)0.012 (4)0.002 (5)
C29A0.071 (6)0.087 (8)0.062 (6)0.004 (6)0.032 (5)0.005 (6)
C30A0.053 (5)0.067 (7)0.051 (5)0.005 (5)0.008 (5)0.004 (5)
F26A0.067 (4)0.119 (6)0.106 (6)0.023 (4)0.025 (4)0.023 (5)
F27A0.093 (6)0.139 (7)0.091 (5)0.011 (5)0.034 (4)0.034 (5)
F28A0.159 (8)0.122 (6)0.049 (4)0.026 (6)0.019 (4)0.006 (4)
F29A0.118 (6)0.143 (7)0.085 (5)0.020 (5)0.058 (5)0.011 (5)
F30A0.050 (4)0.133 (6)0.080 (5)0.001 (4)0.004 (3)0.020 (4)
S3A0.0424 (14)0.0740 (18)0.0560 (15)0.0032 (13)0.0018 (12)0.0188 (13)
C31A0.044 (6)0.065 (6)0.054 (5)0.002 (5)0.006 (4)0.007 (5)
C32A0.064 (7)0.086 (8)0.057 (6)0.006 (6)0.015 (5)0.001 (5)
C33A0.071 (8)0.069 (7)0.083 (7)0.016 (6)0.032 (6)0.006 (6)
C34A0.051 (6)0.069 (7)0.090 (7)0.012 (5)0.000 (6)0.015 (6)
C35A0.060 (7)0.064 (7)0.073 (7)0.002 (5)0.033 (5)0.010 (5)
C36A0.060 (7)0.063 (7)0.068 (6)0.006 (5)0.022 (5)0.008 (5)
F32A0.121 (6)0.115 (6)0.061 (4)0.032 (5)0.019 (4)0.011 (4)
F33A0.124 (7)0.114 (6)0.104 (6)0.059 (5)0.027 (5)0.001 (5)
F34A0.073 (5)0.081 (5)0.135 (7)0.023 (4)0.012 (4)0.034 (5)
F35A0.132 (7)0.106 (6)0.101 (6)0.025 (5)0.064 (5)0.021 (5)
F36A0.115 (6)0.084 (5)0.091 (5)0.027 (4)0.032 (4)0.031 (4)
S4A0.0759 (18)0.0604 (16)0.0402 (13)0.0065 (14)0.0017 (12)0.0025 (12)
C37A0.097 (8)0.050 (6)0.046 (6)0.013 (5)0.008 (6)0.008 (5)
C38A0.125 (9)0.104 (9)0.055 (8)0.054 (8)0.013 (8)0.011 (7)
C39A0.214 (15)0.112 (11)0.054 (8)0.104 (11)0.007 (10)0.009 (7)
C40A0.31 (2)0.084 (11)0.062 (10)0.046 (11)0.001 (14)0.000 (8)
C41A0.249 (17)0.083 (9)0.044 (7)0.042 (11)0.003 (11)0.006 (6)
C42A0.155 (10)0.090 (9)0.044 (7)0.034 (8)0.018 (8)0.008 (6)
F38A0.103 (6)0.169 (9)0.092 (6)0.062 (6)0.002 (5)0.009 (6)
F39A0.302 (16)0.223 (13)0.097 (7)0.201 (12)0.008 (8)0.002 (7)
F40A0.47 (2)0.091 (7)0.090 (7)0.087 (10)0.009 (10)0.022 (6)
F41A0.376 (19)0.114 (8)0.092 (7)0.113 (10)0.002 (9)0.003 (6)
F42A0.138 (7)0.120 (7)0.092 (6)0.054 (6)0.015 (5)0.007 (5)
Os1B0.0506 (2)0.0464 (2)0.0374 (2)0.00182 (18)0.00559 (16)0.00018 (17)
P1B0.0500 (15)0.0514 (15)0.0404 (13)0.0036 (12)0.0054 (11)0.0036 (11)
C1B0.053 (5)0.043 (5)0.043 (5)0.007 (4)0.001 (4)0.007 (4)
C2B0.061 (6)0.078 (8)0.050 (6)0.003 (6)0.010 (4)0.010 (5)
C3B0.047 (5)0.103 (10)0.075 (7)0.000 (6)0.001 (5)0.014 (7)
C4B0.057 (6)0.084 (9)0.086 (7)0.003 (6)0.013 (6)0.004 (7)
C5B0.068 (6)0.116 (11)0.060 (7)0.004 (7)0.016 (5)0.018 (7)
C6B0.059 (6)0.094 (9)0.046 (5)0.010 (6)0.003 (5)0.003 (6)
C7B0.056 (6)0.049 (5)0.049 (6)0.000 (4)0.010 (4)0.003 (4)
C8B0.061 (6)0.052 (5)0.068 (7)0.007 (5)0.006 (5)0.009 (5)
C9B0.056 (6)0.057 (6)0.084 (8)0.013 (5)0.005 (5)0.004 (5)
C10B0.077 (8)0.049 (6)0.093 (9)0.003 (5)0.016 (6)0.003 (5)
C11B0.080 (8)0.070 (6)0.081 (8)0.007 (6)0.008 (5)0.037 (6)
C12B0.076 (8)0.062 (6)0.067 (7)0.003 (6)0.002 (5)0.012 (5)
C13B0.054 (6)0.061 (6)0.044 (5)0.008 (5)0.003 (4)0.003 (4)
C14B0.064 (7)0.073 (6)0.049 (6)0.003 (5)0.007 (5)0.011 (5)
C15B0.079 (8)0.101 (7)0.067 (8)0.003 (7)0.023 (6)0.000 (7)
C16B0.069 (8)0.122 (9)0.052 (7)0.001 (7)0.024 (5)0.019 (7)
C17B0.065 (7)0.083 (7)0.072 (8)0.014 (6)0.016 (5)0.020 (6)
C18B0.051 (6)0.075 (6)0.061 (7)0.001 (5)0.010 (5)0.003 (5)
S1B0.0710 (17)0.0543 (15)0.0368 (13)0.0051 (13)0.0097 (12)0.0003 (11)
C19B0.055 (6)0.051 (5)0.045 (5)0.002 (5)0.002 (4)0.001 (4)
C20B0.081 (8)0.072 (6)0.041 (5)0.017 (6)0.006 (5)0.006 (5)
C21B0.113 (11)0.077 (7)0.071 (8)0.022 (7)0.028 (7)0.031 (6)
C22B0.114 (11)0.068 (8)0.103 (10)0.044 (8)0.030 (8)0.023 (6)
C23B0.069 (7)0.074 (7)0.071 (7)0.014 (6)0.017 (6)0.007 (6)
C24B0.055 (6)0.061 (6)0.047 (5)0.006 (5)0.007 (5)0.001 (5)
F20B0.134 (6)0.081 (5)0.062 (4)0.024 (4)0.045 (4)0.018 (4)
F21B0.202 (10)0.100 (6)0.099 (6)0.028 (6)0.053 (6)0.057 (5)
F22B0.216 (11)0.078 (6)0.151 (8)0.077 (6)0.065 (8)0.035 (5)
F23B0.128 (7)0.087 (5)0.114 (6)0.037 (5)0.055 (5)0.008 (5)
F24B0.082 (4)0.073 (4)0.059 (4)0.002 (3)0.031 (3)0.004 (3)
S2B0.0645 (16)0.0550 (15)0.0450 (14)0.0072 (13)0.0003 (12)0.0020 (12)
C25B0.050 (6)0.048 (5)0.050 (5)0.003 (4)0.005 (4)0.005 (4)
C26B0.058 (6)0.065 (6)0.056 (6)0.006 (5)0.014 (5)0.014 (5)
C27B0.074 (8)0.081 (7)0.052 (6)0.019 (6)0.024 (5)0.009 (5)
C28B0.085 (9)0.073 (6)0.067 (7)0.008 (6)0.009 (6)0.006 (6)
C29B0.066 (7)0.049 (5)0.080 (8)0.008 (5)0.007 (5)0.008 (5)
C30B0.049 (6)0.066 (6)0.045 (6)0.003 (5)0.003 (4)0.013 (4)
F26B0.088 (5)0.069 (4)0.099 (5)0.007 (4)0.034 (4)0.026 (4)
F27B0.136 (7)0.110 (6)0.089 (5)0.037 (5)0.062 (5)0.014 (4)
F28B0.172 (9)0.077 (5)0.119 (7)0.021 (5)0.044 (6)0.027 (5)
F29B0.112 (6)0.062 (4)0.141 (7)0.012 (4)0.029 (5)0.016 (4)
F30B0.095 (5)0.091 (5)0.081 (5)0.003 (4)0.038 (4)0.027 (4)
S3B0.090 (2)0.0618 (17)0.0501 (15)0.0200 (16)0.0181 (15)0.0007 (13)
C31B0.074 (7)0.060 (7)0.044 (5)0.020 (5)0.016 (4)0.011 (5)
C32B0.081 (8)0.087 (9)0.080 (7)0.016 (7)0.007 (6)0.038 (7)
C33B0.118 (10)0.138 (14)0.064 (6)0.062 (9)0.021 (7)0.039 (9)
C34B0.169 (13)0.121 (13)0.049 (7)0.087 (11)0.022 (7)0.019 (7)
C35B0.135 (11)0.064 (8)0.094 (8)0.028 (8)0.056 (7)0.021 (7)
C36B0.074 (7)0.062 (7)0.063 (6)0.024 (6)0.011 (6)0.002 (6)
F32B0.080 (5)0.154 (8)0.160 (8)0.013 (6)0.017 (5)0.081 (7)
F33B0.190 (10)0.218 (12)0.097 (7)0.097 (9)0.058 (7)0.075 (7)
F34B0.337 (17)0.217 (12)0.067 (6)0.137 (12)0.068 (8)0.054 (7)
F35B0.214 (11)0.100 (7)0.192 (11)0.011 (7)0.133 (9)0.035 (7)
F36B0.078 (5)0.073 (5)0.128 (6)0.005 (4)0.016 (5)0.020 (4)
S4B0.0456 (14)0.0668 (17)0.0522 (15)0.0003 (13)0.0011 (11)0.0145 (13)
C37B0.049 (6)0.052 (6)0.055 (5)0.005 (4)0.000 (4)0.002 (5)
C38B0.054 (6)0.069 (7)0.070 (7)0.004 (5)0.011 (5)0.014 (5)
C39B0.063 (8)0.111 (11)0.113 (9)0.031 (7)0.007 (7)0.012 (8)
C40B0.076 (9)0.083 (9)0.104 (8)0.003 (6)0.017 (7)0.042 (7)
C41B0.080 (9)0.110 (10)0.057 (7)0.024 (6)0.012 (6)0.012 (6)
C42B0.059 (6)0.076 (8)0.064 (6)0.014 (5)0.000 (5)0.000 (5)
F38B0.075 (4)0.102 (5)0.076 (5)0.007 (4)0.024 (4)0.015 (4)
F39B0.099 (6)0.130 (8)0.159 (8)0.048 (6)0.021 (6)0.022 (6)
F40B0.112 (7)0.168 (9)0.148 (8)0.019 (6)0.054 (6)0.063 (7)
F41B0.139 (7)0.163 (8)0.059 (5)0.042 (6)0.028 (5)0.009 (5)
F42B0.095 (5)0.095 (5)0.080 (5)0.010 (4)0.008 (4)0.028 (4)
Os1C0.0501 (2)0.0479 (2)0.03768 (19)0.00348 (18)0.00903 (16)0.00198 (17)
P1C0.0492 (14)0.0508 (14)0.0403 (13)0.0033 (12)0.0090 (11)0.0039 (11)
C1C0.054 (5)0.052 (6)0.040 (4)0.001 (5)0.002 (4)0.005 (4)
C2C0.058 (6)0.069 (7)0.057 (6)0.005 (6)0.011 (4)0.004 (5)
C3C0.048 (5)0.077 (8)0.083 (6)0.014 (6)0.003 (5)0.001 (7)
C4C0.065 (6)0.089 (9)0.083 (7)0.004 (7)0.016 (6)0.013 (7)
C5C0.081 (7)0.108 (10)0.047 (6)0.005 (8)0.011 (5)0.012 (7)
C6C0.058 (6)0.097 (9)0.049 (5)0.002 (6)0.008 (5)0.005 (6)
C7C0.051 (5)0.049 (5)0.042 (5)0.000 (4)0.011 (4)0.001 (4)
C8C0.060 (6)0.069 (6)0.052 (6)0.001 (5)0.002 (4)0.001 (5)
C9C0.069 (7)0.066 (6)0.066 (7)0.013 (5)0.009 (5)0.002 (5)
C10C0.082 (8)0.059 (6)0.067 (7)0.006 (5)0.023 (5)0.008 (5)
C11C0.093 (9)0.044 (5)0.104 (10)0.000 (6)0.002 (6)0.022 (6)
C12C0.068 (7)0.052 (5)0.067 (7)0.005 (5)0.008 (5)0.006 (5)
C13C0.039 (5)0.049 (5)0.052 (6)0.004 (4)0.003 (4)0.001 (4)
C14C0.067 (7)0.087 (7)0.058 (7)0.006 (6)0.022 (5)0.012 (6)
C15C0.088 (9)0.098 (7)0.078 (8)0.007 (8)0.043 (7)0.006 (7)
C16C0.081 (9)0.120 (9)0.075 (9)0.012 (8)0.037 (7)0.019 (8)
C17C0.073 (8)0.084 (7)0.070 (8)0.008 (6)0.022 (6)0.015 (6)
C18C0.061 (7)0.066 (6)0.057 (6)0.001 (5)0.013 (5)0.006 (5)
S1C0.0700 (17)0.0536 (15)0.0401 (13)0.0058 (13)0.0105 (12)0.0044 (11)
C19C0.054 (6)0.048 (5)0.051 (6)0.005 (5)0.001 (4)0.006 (4)
C20C0.063 (7)0.072 (6)0.058 (6)0.013 (6)0.005 (5)0.013 (5)
C21C0.096 (10)0.076 (7)0.082 (8)0.006 (7)0.004 (7)0.037 (7)
C22C0.106 (11)0.057 (7)0.116 (11)0.027 (7)0.006 (8)0.017 (6)
C23C0.070 (8)0.080 (7)0.098 (9)0.030 (7)0.008 (7)0.009 (6)
C24C0.055 (6)0.066 (6)0.057 (6)0.002 (5)0.009 (5)0.001 (5)
F20C0.123 (6)0.099 (5)0.064 (4)0.010 (5)0.036 (4)0.026 (4)
F21C0.187 (9)0.103 (6)0.111 (7)0.002 (6)0.029 (6)0.058 (5)
F22C0.166 (9)0.071 (5)0.161 (9)0.041 (5)0.013 (7)0.028 (5)
F23C0.121 (7)0.083 (5)0.141 (7)0.031 (5)0.032 (6)0.023 (5)
F24C0.080 (4)0.077 (4)0.074 (4)0.001 (3)0.027 (4)0.013 (3)
S2C0.0683 (17)0.0576 (16)0.0462 (14)0.0059 (13)0.0035 (13)0.0046 (12)
C25C0.047 (5)0.048 (5)0.044 (5)0.004 (4)0.001 (4)0.002 (4)
C26C0.052 (6)0.061 (6)0.059 (6)0.001 (5)0.014 (5)0.013 (5)
C27C0.070 (7)0.079 (7)0.054 (6)0.008 (6)0.020 (5)0.001 (5)
C28C0.075 (8)0.062 (6)0.067 (7)0.023 (6)0.007 (5)0.001 (6)
C29C0.063 (7)0.047 (5)0.072 (7)0.010 (5)0.002 (5)0.007 (5)
C30C0.052 (6)0.051 (5)0.051 (6)0.005 (5)0.001 (4)0.010 (4)
F26C0.075 (4)0.067 (4)0.089 (5)0.001 (3)0.028 (4)0.015 (3)
F27C0.113 (6)0.105 (6)0.097 (5)0.018 (5)0.053 (5)0.005 (4)
F28C0.143 (7)0.074 (5)0.102 (6)0.026 (5)0.028 (5)0.015 (4)
F29C0.105 (6)0.055 (4)0.124 (6)0.018 (4)0.012 (5)0.013 (4)
F30C0.089 (5)0.099 (5)0.078 (4)0.007 (4)0.037 (4)0.028 (4)
S3C0.0754 (18)0.0589 (16)0.0473 (14)0.0183 (14)0.0198 (13)0.0055 (12)
C31C0.074 (7)0.069 (7)0.036 (5)0.015 (5)0.018 (4)0.000 (5)
C32C0.073 (7)0.058 (7)0.076 (6)0.006 (6)0.015 (6)0.010 (6)
C33C0.101 (9)0.085 (9)0.064 (6)0.030 (7)0.018 (6)0.023 (7)
C34C0.152 (12)0.083 (10)0.041 (6)0.044 (8)0.017 (6)0.002 (6)
C35C0.133 (10)0.078 (9)0.069 (7)0.003 (8)0.054 (7)0.001 (7)
C36C0.081 (7)0.059 (7)0.055 (5)0.003 (6)0.020 (5)0.009 (5)
F32C0.079 (5)0.125 (7)0.122 (6)0.025 (5)0.026 (5)0.034 (5)
F33C0.132 (8)0.191 (10)0.111 (7)0.065 (7)0.048 (6)0.073 (7)
F34C0.252 (12)0.177 (9)0.047 (4)0.093 (9)0.032 (6)0.015 (5)
F35C0.214 (11)0.124 (7)0.136 (8)0.021 (7)0.120 (8)0.004 (6)
F36C0.085 (5)0.116 (6)0.100 (6)0.017 (5)0.035 (4)0.039 (5)
S4C0.0470 (14)0.0685 (17)0.0509 (15)0.0050 (13)0.0073 (12)0.0118 (13)
C37C0.038 (5)0.069 (7)0.057 (5)0.001 (4)0.000 (4)0.006 (5)
C38C0.057 (6)0.075 (7)0.045 (5)0.002 (5)0.008 (4)0.005 (5)
C39C0.064 (7)0.088 (9)0.073 (6)0.017 (6)0.006 (6)0.008 (6)
C40C0.072 (8)0.056 (7)0.075 (6)0.018 (5)0.013 (6)0.009 (5)
C41C0.074 (7)0.053 (6)0.058 (6)0.006 (5)0.008 (5)0.001 (5)
C42C0.061 (6)0.057 (6)0.061 (6)0.004 (5)0.002 (5)0.013 (5)
F38C0.076 (4)0.095 (5)0.053 (4)0.013 (4)0.011 (3)0.012 (3)
F39C0.119 (6)0.108 (6)0.103 (6)0.062 (5)0.022 (5)0.019 (5)
F40C0.093 (5)0.100 (6)0.107 (6)0.022 (5)0.025 (5)0.010 (5)
F41C0.119 (6)0.094 (5)0.052 (4)0.001 (4)0.018 (4)0.009 (4)
F42C0.084 (5)0.076 (4)0.070 (4)0.003 (4)0.004 (3)0.024 (3)
Geometric parameters (Å, º) top
Os1A—S4A2.204 (3)C20B—C21B1.367 (10)
Os1A—S2A2.207 (3)C21B—F21B1.343 (9)
Os1A—S3A2.220 (3)C21B—C22B1.358 (10)
Os1A—P1A2.403 (2)C22B—F22B1.342 (10)
Os1A—S1A2.415 (2)C22B—C23B1.362 (10)
P1A—C1A1.817 (9)C23B—F23B1.336 (9)
P1A—C13A1.819 (8)C23B—C24B1.372 (10)
P1A—C7A1.824 (8)C24B—F24B1.338 (8)
C1A—C2A1.375 (10)S2B—C25B1.772 (8)
C1A—C6A1.396 (10)C25B—C26B1.387 (9)
C2A—C3A1.387 (10)C25B—C30B1.377 (9)
C2A—H2AA0.9300C26B—F26B1.322 (9)
C3A—C4A1.365 (11)C26B—C27B1.376 (10)
C3A—H3AA0.9300C27B—F27B1.340 (9)
C4A—C5A1.361 (11)C27B—C28B1.360 (10)
C4A—H4AA0.9300C28B—F28B1.335 (10)
C5A—C6A1.377 (10)C28B—C29B1.359 (10)
C5A—H5AA0.9300C29B—F29B1.335 (9)
C6A—H6AA0.9300C29B—C30B1.374 (10)
C7A—C8A1.375 (10)C30B—F30B1.342 (9)
C7A—C12A1.393 (10)S3B—C31B1.768 (9)
C8A—C9A1.382 (10)C31B—C36B1.377 (10)
C8A—H8AA0.9300C31B—C32B1.385 (10)
C9A—C10A1.359 (11)C32B—F32B1.319 (10)
C9A—H9AA0.9300C32B—C33B1.369 (11)
C10A—C11A1.363 (11)C33B—F33B1.337 (10)
C10A—H10A0.9300C33B—C34B1.350 (11)
C11A—C12A1.385 (10)C34B—F34B1.336 (10)
C11A—H11A0.9300C34B—C35B1.364 (10)
C12A—H12A0.9300C35B—F35B1.330 (10)
C13A—C14A1.385 (9)C35B—C36B1.370 (10)
C13A—C18A1.381 (10)C36B—F36B1.335 (9)
C14A—C15A1.386 (10)S4B—C37B1.783 (9)
C14A—H14A0.9300C37B—C42B1.383 (9)
C15A—C16A1.359 (11)C37B—C38B1.382 (9)
C15A—H15A0.9300C38B—F38B1.329 (9)
C16A—C17A1.361 (11)C38B—C39B1.366 (10)
C16A—H16A0.9300C39B—F39B1.340 (10)
C17A—C18A1.386 (10)C39B—C40B1.362 (10)
C17A—H17A0.9300C40B—F40B1.337 (10)
C18A—H18A0.9300C40B—C41B1.365 (10)
S1A—C19A1.753 (9)C41B—F41B1.338 (10)
C19A—C24A1.377 (10)C41B—C42B1.372 (10)
C19A—C20A1.388 (9)C42B—F42B1.344 (9)
C20A—F20A1.335 (10)Os1C—S4C2.207 (3)
C20A—C21A1.379 (10)Os1C—S2C2.216 (3)
C21A—F21A1.346 (10)Os1C—S3C2.220 (3)
C21A—C22A1.354 (10)Os1C—S1C2.410 (2)
C22A—F22A1.348 (10)Os1C—P1C2.410 (2)
C22A—C23A1.356 (10)P1C—C7C1.813 (8)
C23A—F23A1.335 (10)P1C—C13C1.818 (9)
C23A—C24A1.381 (10)P1C—C1C1.829 (9)
C24A—F24A1.337 (9)C1C—C6C1.383 (10)
S2A—C25A1.772 (8)C1C—C2C1.390 (10)
C25A—C26A1.377 (9)C2C—C3C1.375 (10)
C25A—C30A1.377 (9)C2C—H2CA0.9300
C26A—F26A1.326 (9)C3C—C4C1.365 (11)
C26A—C27A1.381 (10)C3C—H3CA0.9300
C27A—F27A1.341 (9)C4C—C5C1.362 (11)
C27A—C28A1.350 (10)C4C—H4CA0.9300
C28A—F28A1.348 (9)C5C—C6C1.384 (10)
C28A—C29A1.354 (10)C5C—H5CA0.9300
C29A—F29A1.339 (9)C6C—H6CA0.9300
C29A—C30A1.374 (9)C7C—C12C1.383 (10)
C30A—F30A1.330 (9)C7C—C8C1.385 (10)
S3A—C31A1.781 (8)C8C—C9C1.379 (10)
C31A—C32A1.374 (9)C8C—H8CA0.9300
C31A—C36A1.377 (9)C9C—C10C1.370 (11)
C32A—F32A1.333 (9)C9C—H9CA0.9300
C32A—C33A1.374 (10)C10C—C11C1.371 (11)
C33A—F33A1.341 (9)C10C—H10C0.9300
C33A—C34A1.353 (10)C11C—C12C1.365 (10)
C34A—F34A1.348 (9)C11C—H11C0.9300
C34A—C35A1.354 (10)C12C—H12C0.9300
C35A—F35A1.336 (9)C13C—C14C1.381 (10)
C35A—C36A1.376 (10)C13C—C18C1.387 (10)
C36A—F36A1.322 (9)C14C—C15C1.387 (11)
S4A—C37A1.775 (9)C14C—H14C0.9300
C37A—C38A1.379 (10)C15C—C16C1.359 (11)
C37A—C42A1.378 (10)C15C—H15C0.9300
C38A—F38A1.331 (11)C16C—C17C1.361 (11)
C38A—C39A1.388 (11)C16C—H16C0.9300
C39A—F39A1.335 (11)C17C—C18C1.380 (10)
C39A—C40A1.349 (11)C17C—H17C0.9300
C40A—C41A1.349 (11)C18C—H18C0.9300
C40A—F40A1.354 (11)S1C—C19C1.761 (8)
C41A—F41A1.330 (11)C19C—C24C1.382 (9)
C41A—C42A1.386 (11)C19C—C20C1.388 (9)
C42A—F42A1.321 (11)C20C—F20C1.336 (9)
Os1B—S2B2.214 (3)C20C—C21C1.367 (10)
Os1B—S4B2.214 (3)C21C—F21C1.341 (10)
Os1B—S3B2.218 (3)C21C—C22C1.361 (10)
Os1B—P1B2.405 (2)C22C—F22C1.345 (10)
Os1B—S1B2.414 (2)C22C—C23C1.357 (10)
P1B—C7B1.809 (9)C23C—F23C1.348 (10)
P1B—C1B1.816 (9)C23C—C24C1.366 (10)
P1B—C13B1.820 (9)C24C—F24C1.340 (9)
C1B—C6B1.379 (10)S2C—C25C1.779 (8)
C1B—C2B1.387 (10)C25C—C30C1.375 (9)
C2B—C3B1.370 (10)C25C—C26C1.389 (9)
C2B—H2BA0.9300C26C—F26C1.325 (8)
C3B—C4B1.365 (11)C26C—C27C1.363 (9)
C3B—H3BA0.9300C27C—F27C1.340 (9)
C4B—C5B1.361 (11)C27C—C28C1.360 (9)
C4B—H4BA0.9300C28C—F28C1.343 (9)
C5B—C6B1.387 (10)C28C—C29C1.364 (9)
C5B—H5BA0.9300C29C—F29C1.341 (9)
C6B—H6BA0.9300C29C—C30C1.371 (9)
C7B—C12B1.388 (10)C30C—F30C1.342 (8)
C7B—C8B1.389 (10)S3C—C31C1.770 (8)
C8B—C9B1.377 (10)C31C—C36C1.374 (9)
C8B—H8BA0.9300C31C—C32C1.379 (9)
C9B—C10B1.365 (11)C32C—F32C1.328 (9)
C9B—H9BA0.9300C32C—C33C1.371 (10)
C10B—C11B1.369 (11)C33C—F33C1.329 (10)
C10B—H10B0.9300C33C—C34C1.360 (10)
C11B—C12B1.365 (11)C34C—F34C1.344 (10)
C11B—H11B0.9300C34C—C35C1.357 (10)
C12B—H12B0.9300C35C—F35C1.346 (10)
C13B—C14B1.381 (10)C35C—C36C1.367 (10)
C13B—C18B1.388 (10)C36C—F36C1.337 (9)
C14B—C15B1.382 (11)S4C—C37C1.787 (9)
C14B—H14B0.9300C37C—C42C1.384 (9)
C15B—C16B1.363 (11)C37C—C38C1.381 (9)
C15B—H15B0.9300C38C—F38C1.331 (8)
C16B—C17B1.363 (11)C38C—C39C1.368 (10)
C16B—H16B0.9300C39C—F39C1.331 (9)
C17B—C18B1.371 (10)C39C—C40C1.359 (9)
C17B—H17B0.9300C40C—F40C1.352 (9)
C18B—H18B0.9300C40C—C41C1.358 (9)
S1B—C19B1.752 (8)C41C—F41C1.341 (9)
C19B—C24B1.392 (9)C41C—C42C1.367 (9)
C19B—C20B1.388 (9)C42C—F42C1.343 (9)
C20B—F20B1.335 (9)
S4A—Os1A—S2A123.74 (11)C20B—C19B—S1B116.9 (6)
S4A—Os1A—S3A116.34 (11)F20B—C20B—C21B118.2 (7)
S2A—Os1A—S3A118.05 (11)F20B—C20B—C19B119.1 (7)
S4A—Os1A—P1A86.78 (9)C21B—C20B—C19B122.7 (7)
S2A—Os1A—P1A85.03 (9)F21B—C21B—C22B119.2 (8)
S3A—Os1A—P1A84.48 (9)F21B—C21B—C20B120.2 (8)
S4A—Os1A—S1A97.17 (9)C22B—C21B—C20B120.6 (8)
S2A—Os1A—S1A96.63 (9)F22B—C22B—C21B122.5 (8)
S3A—Os1A—S1A89.48 (9)F22B—C22B—C23B118.3 (8)
P1A—Os1A—S1A173.81 (9)C21B—C22B—C23B119.1 (8)
C1A—P1A—C13A104.7 (4)F23B—C23B—C22B121.1 (8)
C1A—P1A—C7A103.7 (4)F23B—C23B—C24B118.9 (8)
C13A—P1A—C7A104.5 (4)C22B—C23B—C24B120.0 (8)
C1A—P1A—Os1A113.6 (3)F24B—C24B—C23B118.1 (7)
C13A—P1A—Os1A115.2 (3)F24B—C24B—C19B119.0 (7)
C7A—P1A—Os1A114.0 (3)C23B—C24B—C19B122.9 (7)
C2A—C1A—C6A117.9 (8)C25B—S2B—Os1B115.7 (3)
C2A—C1A—P1A120.3 (6)C26B—C25B—C30B116.4 (7)
C6A—C1A—P1A121.8 (6)C26B—C25B—S2B122.9 (6)
C1A—C2A—C3A121.5 (8)C30B—C25B—S2B120.3 (6)
C1A—C2A—H2AA119.3F26B—C26B—C27B118.0 (7)
C3A—C2A—H2AA119.3F26B—C26B—C25B121.1 (7)
C4A—C3A—C2A119.3 (9)C27B—C26B—C25B120.9 (7)
C4A—C3A—H3AA120.3F27B—C27B—C28B119.2 (8)
C2A—C3A—H3AA120.3F27B—C27B—C26B120.3 (8)
C5A—C4A—C3A120.5 (9)C28B—C27B—C26B120.5 (7)
C5A—C4A—H4AA119.8F28B—C28B—C27B121.1 (8)
C3A—C4A—H4AA119.8F28B—C28B—C29B118.7 (8)
C4A—C5A—C6A120.5 (9)C27B—C28B—C29B120.2 (8)
C4A—C5A—H5AA119.7F29B—C29B—C28B121.4 (8)
C6A—C5A—H5AA119.7F29B—C29B—C30B119.6 (8)
C5A—C6A—C1A120.3 (8)C28B—C29B—C30B119.0 (7)
C5A—C6A—H6AA119.9F30B—C30B—C29B118.7 (7)
C1A—C6A—H6AA119.9F30B—C30B—C25B118.4 (7)
C8A—C7A—C12A118.4 (8)C29B—C30B—C25B122.9 (7)
C8A—C7A—P1A120.8 (6)C31B—S3B—Os1B112.9 (3)
C12A—C7A—P1A120.6 (6)C36B—C31B—C32B117.7 (8)
C7A—C8A—C9A121.4 (8)C36B—C31B—S3B121.4 (6)
C7A—C8A—H8AA119.3C32B—C31B—S3B120.8 (6)
C9A—C8A—H8AA119.3F32B—C32B—C33B118.8 (9)
C10A—C9A—C8A119.7 (9)F32B—C32B—C31B120.7 (9)
C10A—C9A—H9AA120.2C33B—C32B—C31B120.6 (8)
C8A—C9A—H9AA120.2F33B—C33B—C34B118.8 (9)
C9A—C10A—C11A120.0 (9)F33B—C33B—C32B120.8 (10)
C9A—C10A—H10A120.0C34B—C33B—C32B120.2 (9)
C11A—C10A—H10A120.0F34B—C34B—C33B120.7 (10)
C10A—C11A—C12A121.2 (9)F34B—C34B—C35B118.7 (10)
C10A—C11A—H11A119.4C33B—C34B—C35B120.7 (9)
C12A—C11A—H11A119.4F35B—C35B—C34B121.1 (9)
C11A—C12A—C7A119.3 (8)F35B—C35B—C36B119.5 (9)
C11A—C12A—H12A120.4C34B—C35B—C36B119.3 (9)
C7A—C12A—H12A120.4F36B—C36B—C35B119.2 (8)
C14A—C13A—C18A118.5 (8)F36B—C36B—C31B119.4 (8)
C14A—C13A—P1A120.9 (6)C35B—C36B—C31B121.4 (8)
C18A—C13A—P1A120.5 (6)C37B—S4B—Os1B117.2 (3)
C13A—C14A—C15A120.6 (8)C42B—C37B—C38B116.8 (8)
C13A—C14A—H14A119.7C42B—C37B—S4B124.6 (6)
C15A—C14A—H14A119.7C38B—C37B—S4B117.7 (6)
C16A—C15A—C14A120.0 (9)F38B—C38B—C39B118.1 (8)
C16A—C15A—H15A120.0F38B—C38B—C37B120.4 (7)
C14A—C15A—H15A120.0C39B—C38B—C37B121.4 (8)
C15A—C16A—C17A120.2 (9)F39B—C39B—C40B119.0 (8)
C15A—C16A—H16A119.9F39B—C39B—C38B120.6 (9)
C17A—C16A—H16A119.9C40B—C39B—C38B120.4 (8)
C16A—C17A—C18A120.5 (9)F40B—C40B—C39B120.3 (9)
C16A—C17A—H17A119.7F40B—C40B—C41B119.8 (9)
C18A—C17A—H17A119.7C39B—C40B—C41B119.8 (9)
C17A—C18A—C13A120.1 (8)F41B—C41B—C40B120.6 (8)
C17A—C18A—H18A120.0F41B—C41B—C42B119.9 (9)
C13A—C18A—H18A120.0C40B—C41B—C42B119.5 (8)
C19A—S1A—Os1A117.6 (3)F42B—C42B—C41B119.1 (8)
C24A—C19A—C20A115.7 (8)F42B—C42B—C37B119.0 (7)
C24A—C19A—S1A127.0 (6)C41B—C42B—C37B122.0 (8)
C20A—C19A—S1A117.2 (6)S4C—Os1C—S2C123.96 (11)
F20A—C20A—C21A118.1 (8)S4C—Os1C—S3C116.69 (11)
F20A—C20A—C19A119.8 (8)S2C—Os1C—S3C117.29 (11)
C21A—C20A—C19A122.0 (8)S4C—Os1C—S1C96.67 (9)
F21A—C21A—C22A120.1 (9)S2C—Os1C—S1C97.89 (9)
F21A—C21A—C20A119.6 (9)S3C—Os1C—S1C89.35 (9)
C22A—C21A—C20A120.3 (8)S4C—Os1C—P1C84.51 (9)
F22A—C22A—C21A120.4 (9)S2C—Os1C—P1C85.67 (9)
F22A—C22A—C23A120.1 (9)S3C—Os1C—P1C85.50 (9)
C21A—C22A—C23A119.5 (9)S1C—Os1C—P1C174.69 (9)
F23A—C23A—C22A120.8 (9)C7C—P1C—C13C104.7 (4)
F23A—C23A—C24A119.0 (9)C7C—P1C—C1C103.5 (4)
C22A—C23A—C24A120.2 (9)C13C—P1C—C1C103.8 (4)
F24A—C24A—C19A120.8 (7)C7C—P1C—Os1C115.0 (3)
F24A—C24A—C23A116.9 (8)C13C—P1C—Os1C113.1 (3)
C19A—C24A—C23A122.3 (8)C1C—P1C—Os1C115.5 (3)
C25A—S2A—Os1A117.5 (3)C6C—C1C—C2C118.1 (8)
C26A—C25A—C30A116.6 (7)C6C—C1C—P1C121.6 (6)
C26A—C25A—S2A120.0 (6)C2C—C1C—P1C120.3 (6)
C30A—C25A—S2A122.6 (6)C3C—C2C—C1C121.2 (8)
F26A—C26A—C25A120.6 (7)C3C—C2C—H2CA119.4
F26A—C26A—C27A118.1 (8)C1C—C2C—H2CA119.4
C25A—C26A—C27A121.2 (7)C4C—C3C—C2C119.7 (9)
F27A—C27A—C28A120.3 (8)C4C—C3C—H3CA120.1
F27A—C27A—C26A119.4 (8)C2C—C3C—H3CA120.1
C28A—C27A—C26A120.3 (7)C5C—C4C—C3C120.3 (9)
F28A—C28A—C27A119.8 (8)C5C—C4C—H4CA119.9
F28A—C28A—C29A119.9 (8)C3C—C4C—H4CA119.9
C27A—C28A—C29A120.2 (8)C4C—C5C—C6C120.6 (9)
F29A—C29A—C28A120.9 (8)C4C—C5C—H5CA119.7
F29A—C29A—C30A119.6 (8)C6C—C5C—H5CA119.7
C28A—C29A—C30A119.4 (8)C5C—C6C—C1C120.1 (8)
F30A—C30A—C29A117.1 (7)C5C—C6C—H6CA119.9
F30A—C30A—C25A120.6 (7)C1C—C6C—H6CA119.9
C29A—C30A—C25A122.3 (7)C12C—C7C—C8C118.8 (8)
C31A—S3A—Os1A115.3 (4)C12C—C7C—P1C121.5 (6)
C32A—C31A—C36A117.3 (8)C8C—C7C—P1C119.7 (6)
C32A—C31A—S3A118.8 (6)C9C—C8C—C7C120.5 (8)
C36A—C31A—S3A123.6 (6)C9C—C8C—H8CA119.7
F32A—C32A—C31A119.9 (8)C7C—C8C—H8CA119.7
F32A—C32A—C33A118.6 (8)C10C—C9C—C8C120.6 (9)
C31A—C32A—C33A121.4 (8)C10C—C9C—H9CA119.7
F33A—C33A—C34A120.5 (8)C8C—C9C—H9CA119.7
F33A—C33A—C32A119.7 (8)C9C—C10C—C11C118.4 (9)
C34A—C33A—C32A119.8 (8)C9C—C10C—H10C120.8
F34A—C34A—C33A119.5 (8)C11C—C10C—H10C120.8
F34A—C34A—C35A120.0 (8)C12C—C11C—C10C122.3 (9)
C33A—C34A—C35A120.5 (8)C12C—C11C—H11C118.9
F35A—C35A—C34A120.0 (8)C10C—C11C—H11C118.9
F35A—C35A—C36A120.2 (8)C11C—C12C—C7C119.5 (8)
C34A—C35A—C36A119.8 (8)C11C—C12C—H12C120.2
F36A—C36A—C31A120.8 (7)C7C—C12C—H12C120.2
F36A—C36A—C35A117.9 (7)C14C—C13C—C18C118.3 (8)
C31A—C36A—C35A121.2 (8)C14C—C13C—P1C122.6 (6)
C37A—S4A—Os1A115.1 (3)C18C—C13C—P1C118.9 (6)
C38A—C37A—C42A117.0 (9)C13C—C14C—C15C120.6 (9)
C38A—C37A—S4A120.9 (7)C13C—C14C—H14C119.7
C42A—C37A—S4A122.0 (7)C15C—C14C—H14C119.7
F38A—C38A—C37A120.3 (9)C16C—C15C—C14C120.4 (9)
F38A—C38A—C39A118.2 (9)C16C—C15C—H15C119.8
C37A—C38A—C39A121.5 (9)C14C—C15C—H15C119.8
F39A—C39A—C40A121.2 (10)C15C—C16C—C17C119.5 (9)
F39A—C39A—C38A119.6 (10)C15C—C16C—H16C120.3
C40A—C39A—C38A119.2 (9)C17C—C16C—H16C120.3
C41A—C40A—C39A121.5 (10)C16C—C17C—C18C121.2 (9)
C41A—C40A—F40A119.0 (10)C16C—C17C—H17C119.4
C39A—C40A—F40A119.5 (11)C18C—C17C—H17C119.4
F41A—C41A—C40A121.1 (10)C17C—C18C—C13C120.0 (8)
F41A—C41A—C42A119.6 (10)C17C—C18C—H18C120.0
C40A—C41A—C42A119.2 (9)C13C—C18C—H18C120.0
F42A—C42A—C37A120.5 (9)C19C—S1C—Os1C119.6 (3)
F42A—C42A—C41A118.0 (9)C24C—C19C—C20C115.2 (7)
C37A—C42A—C41A121.5 (9)C24C—C19C—S1C128.6 (6)
S2B—Os1B—S4B125.71 (11)C20C—C19C—S1C116.2 (6)
S2B—Os1B—S3B115.92 (12)F20C—C20C—C21C117.4 (8)
S4B—Os1B—S3B116.49 (12)F20C—C20C—C19C120.2 (7)
S2B—Os1B—P1B84.49 (9)C21C—C20C—C19C122.4 (8)
S4B—Os1B—P1B85.13 (9)F21C—C21C—C22C119.1 (8)
S3B—Os1B—P1B86.88 (9)F21C—C21C—C20C120.9 (9)
S2B—Os1B—S1B96.56 (9)C22C—C21C—C20C119.9 (8)
S4B—Os1B—S1B96.61 (9)F22C—C22C—C23C118.9 (8)
S3B—Os1B—S1B89.99 (9)F22C—C22C—C21C121.2 (8)
P1B—Os1B—S1B176.85 (9)C23C—C22C—C21C119.9 (8)
C7B—P1B—C1B103.8 (4)F23C—C23C—C22C121.1 (8)
C7B—P1B—C13B103.6 (4)F23C—C23C—C24C119.2 (8)
C1B—P1B—C13B104.6 (4)C22C—C23C—C24C119.6 (8)
C7B—P1B—Os1B116.4 (3)F24C—C24C—C23C117.6 (7)
C1B—P1B—Os1B113.6 (3)F24C—C24C—C19C119.4 (7)
C13B—P1B—Os1B113.6 (3)C23C—C24C—C19C123.0 (7)
C6B—C1B—C2B117.3 (8)C25C—S2C—Os1C114.8 (3)
C6B—C1B—P1B123.0 (6)C30C—C25C—C26C116.1 (7)
C2B—C1B—P1B119.7 (6)C30C—C25C—S2C121.7 (6)
C3B—C2B—C1B122.2 (8)C26C—C25C—S2C121.6 (6)
C3B—C2B—H2BA118.9F26C—C26C—C27C117.4 (7)
C1B—C2B—H2BA118.9F26C—C26C—C25C120.8 (7)
C4B—C3B—C2B119.3 (9)C27C—C26C—C25C121.8 (7)
C4B—C3B—H3BA120.4F27C—C27C—C28C119.3 (8)
C2B—C3B—H3BA120.4F27C—C27C—C26C120.9 (8)
C5B—C4B—C3B120.1 (9)C28C—C27C—C26C119.7 (7)
C5B—C4B—H4BA119.9F28C—C28C—C27C120.4 (8)
C3B—C4B—H4BA119.9F28C—C28C—C29C119.0 (8)
C4B—C5B—C6B120.6 (9)C27C—C28C—C29C120.6 (8)
C4B—C5B—H5BA119.7F29C—C29C—C28C120.9 (8)
C6B—C5B—H5BA119.7F29C—C29C—C30C120.2 (8)
C1B—C6B—C5B120.4 (8)C28C—C29C—C30C118.9 (7)
C1B—C6B—H6BA119.8F30C—C30C—C29C118.3 (7)
C5B—C6B—H6BA119.8F30C—C30C—C25C119.0 (7)
C12B—C7B—C8B117.1 (8)C29C—C30C—C25C122.6 (7)
C12B—C7B—P1B122.8 (7)C31C—S3C—Os1C113.2 (4)
C8B—C7B—P1B120.1 (6)C36C—C31C—C32C116.9 (7)
C9B—C8B—C7B121.7 (8)C36C—C31C—S3C122.2 (6)
C9B—C8B—H8BA119.1C32C—C31C—S3C120.9 (6)
C7B—C8B—H8BA119.1F32C—C32C—C33C118.6 (8)
C10B—C9B—C8B120.1 (9)F32C—C32C—C31C120.0 (8)
C10B—C9B—H9BA119.9C33C—C32C—C31C121.4 (8)
C8B—C9B—H9BA119.9F33C—C33C—C34C119.6 (9)
C9B—C10B—C11B118.7 (9)F33C—C33C—C32C120.5 (9)
C9B—C10B—H10B120.7C34C—C33C—C32C119.6 (8)
C11B—C10B—H10B120.7F34C—C34C—C35C118.8 (9)
C12B—C11B—C10B122.0 (9)F34C—C34C—C33C120.4 (9)
C12B—C11B—H11B119.0C35C—C34C—C33C120.4 (8)
C10B—C11B—H11B119.0F35C—C35C—C34C121.5 (8)
C11B—C12B—C7B120.4 (9)F35C—C35C—C36C119.3 (9)
C11B—C12B—H12B119.8C34C—C35C—C36C119.2 (8)
C7B—C12B—H12B119.8F36C—C36C—C35C118.0 (8)
C14B—C13B—C18B117.7 (8)F36C—C36C—C31C119.7 (7)
C14B—C13B—P1B123.1 (7)C35C—C36C—C31C122.2 (8)
C18B—C13B—P1B119.2 (7)C37C—S4C—Os1C117.4 (3)
C13B—C14B—C15B120.9 (9)C42C—C37C—C38C116.9 (7)
C13B—C14B—H14B119.6C42C—C37C—S4C126.1 (6)
C15B—C14B—H14B119.6C38C—C37C—S4C116.2 (6)
C16B—C15B—C14B120.0 (9)F38C—C38C—C39C117.7 (7)
C16B—C15B—H15B120.0F38C—C38C—C37C120.3 (7)
C14B—C15B—H15B120.0C39C—C38C—C37C122.0 (7)
C15B—C16B—C17B120.1 (9)F39C—C39C—C40C120.0 (8)
C15B—C16B—H16B120.0F39C—C39C—C38C121.0 (8)
C17B—C16B—H16B120.0C40C—C39C—C38C119.1 (7)
C16B—C17B—C18B120.2 (9)F40C—C40C—C41C119.0 (7)
C16B—C17B—H17B119.9F40C—C40C—C39C120.0 (7)
C18B—C17B—H17B119.9C41C—C40C—C39C121.0 (8)
C17B—C18B—C13B121.1 (9)F41C—C41C—C40C120.2 (7)
C17B—C18B—H18B119.5F41C—C41C—C42C120.2 (8)
C13B—C18B—H18B119.5C40C—C41C—C42C119.6 (7)
C19B—S1B—Os1B117.0 (3)F42C—C42C—C41C118.7 (7)
C24B—C19B—C20B114.6 (7)F42C—C42C—C37C119.9 (7)
C24B—C19B—S1B128.4 (6)C41C—C42C—C37C121.4 (7)
S4A—Os1A—P1A—C1A159.7 (3)Os1B—S2B—C25B—C30B115.8 (8)
S2A—Os1A—P1A—C1A35.4 (3)C30B—C25B—C26B—F26B175.3 (9)
S3A—Os1A—P1A—C1A83.4 (3)S2B—C25B—C26B—F26B2.6 (14)
S4A—Os1A—P1A—C13A39.1 (3)C30B—C25B—C26B—C27B4.0 (15)
S2A—Os1A—P1A—C13A85.2 (3)S2B—C25B—C26B—C27B176.7 (8)
S3A—Os1A—P1A—C13A155.9 (3)F26B—C26B—C27B—F27B2.7 (16)
S4A—Os1A—P1A—C7A81.7 (3)C25B—C26B—C27B—F27B177.9 (10)
S2A—Os1A—P1A—C7A154.0 (3)F26B—C26B—C27B—C28B177.5 (11)
S3A—Os1A—P1A—C7A35.1 (3)C25B—C26B—C27B—C28B1.8 (18)
C13A—P1A—C1A—C2A174.0 (6)F27B—C27B—C28B—F28B0.2 (19)
C7A—P1A—C1A—C2A76.7 (7)C26B—C27B—C28B—F28B180.0 (11)
Os1A—P1A—C1A—C2A47.6 (7)F27B—C27B—C28B—C29B179.5 (11)
C13A—P1A—C1A—C6A6.9 (9)C26B—C27B—C28B—C29B0.8 (19)
C7A—P1A—C1A—C6A102.3 (8)F28B—C28B—C29B—F29B0.9 (18)
Os1A—P1A—C1A—C6A133.4 (7)C27B—C28B—C29B—F29B178.4 (11)
C6A—C1A—C2A—C3A1.6 (11)F28B—C28B—C29B—C30B179.8 (10)
P1A—C1A—C2A—C3A177.5 (7)C27B—C28B—C29B—C30B0.9 (18)
C1A—C2A—C3A—C4A1.0 (13)F29B—C29B—C30B—F30B0.3 (16)
C2A—C3A—C4A—C5A0.0 (17)C28B—C29B—C30B—F30B179.6 (10)
C3A—C4A—C5A—C6A0.3 (19)F29B—C29B—C30B—C25B179.1 (10)
C4A—C5A—C6A—C1A0.3 (18)C28B—C29B—C30B—C25B1.6 (17)
C2A—C1A—C6A—C5A1.2 (14)C26B—C25B—C30B—F30B177.3 (9)
P1A—C1A—C6A—C5A177.9 (9)S2B—C25B—C30B—F30B4.4 (13)
C1A—P1A—C7A—C8A176.6 (8)C26B—C25B—C30B—C29B4.0 (15)
C13A—P1A—C7A—C8A74.0 (9)S2B—C25B—C30B—C29B176.8 (8)
Os1A—P1A—C7A—C8A52.5 (9)S2B—Os1B—S3B—C31B97.2 (3)
C1A—P1A—C7A—C12A6.8 (9)S4B—Os1B—S3B—C31B97.5 (3)
C13A—P1A—C7A—C12A102.6 (9)P1B—Os1B—S3B—C31B179.6 (3)
Os1A—P1A—C7A—C12A130.8 (8)S1B—Os1B—S3B—C31B0.1 (3)
C12A—C7A—C8A—C9A0.2 (16)Os1B—S3B—C31B—C36B93.8 (9)
P1A—C7A—C8A—C9A176.6 (9)Os1B—S3B—C31B—C32B86.2 (9)
C7A—C8A—C9A—C10A1.2 (19)C36B—C31B—C32B—F32B175.4 (11)
C8A—C9A—C10A—C11A1 (2)S3B—C31B—C32B—F32B4.6 (16)
C9A—C10A—C11A—C12A0 (2)C36B—C31B—C32B—C33B4.0 (18)
C10A—C11A—C12A—C7A1 (2)S3B—C31B—C32B—C33B176.0 (10)
C8A—C7A—C12A—C11A1.0 (16)F32B—C32B—C33B—F33B1 (2)
P1A—C7A—C12A—C11A177.7 (9)C31B—C32B—C33B—F33B179.8 (12)
C1A—P1A—C13A—C14A89.2 (9)F32B—C32B—C33B—C34B175.2 (13)
C7A—P1A—C13A—C14A19.5 (10)C31B—C32B—C33B—C34B4 (2)
Os1A—P1A—C13A—C14A145.4 (8)F33B—C33B—C34B—F34B3 (2)
C1A—P1A—C13A—C18A87.4 (9)C32B—C33B—C34B—F34B178.6 (12)
C7A—P1A—C13A—C18A163.9 (8)F33B—C33B—C34B—C35B177.4 (13)
Os1A—P1A—C13A—C18A38.0 (9)C32B—C33B—C34B—C35B1 (2)
C18A—C13A—C14A—C15A0.2 (17)F34B—C34B—C35B—F35B0 (2)
P1A—C13A—C14A—C15A176.9 (9)C33B—C34B—C35B—F35B179.7 (13)
C13A—C14A—C15A—C16A1.6 (19)F34B—C34B—C35B—C36B178.4 (12)
C14A—C15A—C16A—C17A3 (2)C33B—C34B—C35B—C36B2 (2)
C15A—C16A—C17A—C18A3 (2)F35B—C35B—C36B—F36B4.1 (17)
C16A—C17A—C18A—C13A0.9 (18)C34B—C35B—C36B—F36B177.8 (11)
C14A—C13A—C18A—C17A0.5 (16)F35B—C35B—C36B—C31B179.9 (11)
P1A—C13A—C18A—C17A177.2 (9)C34B—C35B—C36B—C31B1.9 (19)
S2A—Os1A—S1A—C19A73.1 (3)C32B—C31B—C36B—F36B175.0 (10)
S3A—Os1A—S1A—C19A168.7 (3)S3B—C31B—C36B—F36B5.0 (14)
S4A—Os1A—S1A—C19A52.2 (3)C32B—C31B—C36B—C35B1.0 (17)
Os1A—S1A—C19A—C24A21.8 (10)S3B—C31B—C36B—C35B179.1 (9)
Os1A—S1A—C19A—C20A161.3 (4)S2B—Os1B—S4B—C37B94.7 (3)
C24A—C19A—C20A—F20A176.5 (9)S3B—Os1B—S4B—C37B101.6 (3)
S1A—C19A—C20A—F20A6.2 (9)P1B—Os1B—S4B—C37B174.3 (3)
C24A—C19A—C20A—C21A0.6 (9)S1B—Os1B—S4B—C37B8.3 (3)
S1A—C19A—C20A—C21A176.6 (6)Os1B—S4B—C37B—C42B74.6 (10)
F20A—C20A—C21A—F21A2.0 (11)Os1B—S4B—C37B—C38B116.3 (8)
C19A—C20A—C21A—F21A179.2 (9)C42B—C37B—C38B—F38B179.4 (10)
F20A—C20A—C21A—C22A177.5 (11)S4B—C37B—C38B—F38B9.5 (14)
C19A—C20A—C21A—C22A0.3 (11)C42B—C37B—C38B—C39B2.8 (17)
F21A—C21A—C22A—F22A0.7 (19)S4B—C37B—C38B—C39B172.8 (10)
C20A—C21A—C22A—F22A179.8 (10)F38B—C38B—C39B—F39B1 (2)
F21A—C21A—C22A—C23A179.4 (11)C37B—C38B—C39B—F39B178.8 (12)
C20A—C21A—C22A—C23A0.1 (18)F38B—C38B—C39B—C40B179.2 (12)
F22A—C22A—C23A—F23A3 (2)C37B—C38B—C39B—C40B3 (2)
C21A—C22A—C23A—F23A177.0 (12)F39B—C39B—C40B—F40B2 (2)
F22A—C22A—C23A—C24A179.1 (12)C38B—C39B—C40B—F40B179.5 (12)
C21A—C22A—C23A—C24A1 (2)F39B—C39B—C40B—C41B178.7 (13)
C20A—C19A—C24A—F24A175.8 (8)C38B—C39B—C40B—C41B3 (2)
S1A—C19A—C24A—F24A7.2 (15)F40B—C40B—C41B—F41B2 (2)
C20A—C19A—C24A—C23A1.8 (15)C39B—C40B—C41B—F41B178.8 (13)
S1A—C19A—C24A—C23A175.2 (9)F40B—C40B—C41B—C42B179.5 (12)
F23A—C23A—C24A—F24A0.4 (18)C39B—C40B—C41B—C42B3 (2)
C22A—C23A—C24A—F24A175.7 (12)F41B—C41B—C42B—F42B2.6 (18)
F23A—C23A—C24A—C19A178.1 (11)C40B—C41B—C42B—F42B175.7 (11)
C22A—C23A—C24A—C19A2 (2)F41B—C41B—C42B—C37B178.7 (11)
S4A—Os1A—S2A—C25A107.3 (3)C40B—C41B—C42B—C37B3.0 (19)
S3A—Os1A—S2A—C25A88.9 (3)C38B—C37B—C42B—F42B175.8 (10)
P1A—Os1A—S2A—C25A170.0 (3)S4B—C37B—C42B—F42B6.7 (15)
S1A—Os1A—S2A—C25A4.1 (3)C38B—C37B—C42B—C41B2.9 (17)
Os1A—S2A—C25A—C26A74.9 (10)S4B—C37B—C42B—C41B172.0 (9)
Os1A—S2A—C25A—C30A115.8 (9)S4C—Os1C—P1C—C7C83.4 (3)
C30A—C25A—C26A—F26A175.1 (10)S2C—Os1C—P1C—C7C151.8 (3)
S2A—C25A—C26A—F26A5.1 (15)S3C—Os1C—P1C—C7C34.0 (3)
C30A—C25A—C26A—C27A1.7 (17)S4C—Os1C—P1C—C13C36.8 (3)
S2A—C25A—C26A—C27A171.6 (9)S2C—Os1C—P1C—C13C88.0 (3)
F26A—C26A—C27A—F27A2.1 (17)S3C—Os1C—P1C—C13C154.2 (3)
C25A—C26A—C27A—F27A179.0 (10)S4C—Os1C—P1C—C1C156.1 (3)
F26A—C26A—C27A—C28A177.4 (10)S2C—Os1C—P1C—C1C31.4 (3)
C25A—C26A—C27A—C28A0.6 (18)S3C—Os1C—P1C—C1C86.5 (3)
F27A—C27A—C28A—F28A0.7 (17)C7C—P1C—C1C—C6C96.8 (9)
C26A—C27A—C28A—F28A179.7 (10)C13C—P1C—C1C—C6C12.3 (9)
F27A—C27A—C28A—C29A177.7 (11)Os1C—P1C—C1C—C6C136.7 (8)
C26A—C27A—C28A—C29A1.9 (18)C7C—P1C—C1C—C2C82.6 (7)
F28A—C28A—C29A—F29A1.0 (18)C13C—P1C—C1C—C2C168.3 (7)
C27A—C28A—C29A—F29A177.4 (11)Os1C—P1C—C1C—C2C43.9 (8)
F28A—C28A—C29A—C30A179.2 (10)C6C—C1C—C2C—C3C0.1 (12)
C27A—C28A—C29A—C30A0.8 (18)P1C—C1C—C2C—C3C179.6 (7)
F29A—C29A—C30A—F30A1.7 (17)C1C—C2C—C3C—C4C0.6 (13)
C28A—C29A—C30A—F30A176.5 (10)C2C—C3C—C4C—C5C0.6 (17)
F29A—C29A—C30A—C25A179.9 (11)C3C—C4C—C5C—C6C0 (2)
C28A—C29A—C30A—C25A1.7 (18)C4C—C5C—C6C—C1C0.8 (19)
C26A—C25A—C30A—F30A175.2 (10)C2C—C1C—C6C—C5C0.8 (16)
S2A—C25A—C30A—F30A5.6 (15)P1C—C1C—C6C—C5C179.7 (9)
C26A—C25A—C30A—C29A2.8 (17)C13C—P1C—C7C—C12C101.5 (9)
S2A—C25A—C30A—C29A172.5 (9)C1C—P1C—C7C—C12C7.0 (9)
S4A—Os1A—S3A—C31A86.0 (3)Os1C—P1C—C7C—C12C133.8 (8)
S2A—Os1A—S3A—C31A109.0 (3)C13C—P1C—C7C—C8C77.8 (9)
P1A—Os1A—S3A—C31A169.6 (3)C1C—P1C—C7C—C8C173.8 (8)
S1A—Os1A—S3A—C31A11.8 (3)Os1C—P1C—C7C—C8C47.0 (9)
Os1A—S3A—C31A—C32A101.0 (9)C12C—C7C—C8C—C9C0.6 (15)
Os1A—S3A—C31A—C36A85.4 (10)P1C—C7C—C8C—C9C178.7 (8)
C36A—C31A—C32A—F32A177.2 (11)C7C—C8C—C9C—C10C0.9 (17)
S3A—C31A—C32A—F32A3.2 (15)C8C—C9C—C10C—C11C0.9 (17)
C36A—C31A—C32A—C33A0.8 (17)C9C—C10C—C11C—C12C0.7 (19)
S3A—C31A—C32A—C33A173.2 (9)C10C—C11C—C12C—C7C0.4 (19)
F32A—C32A—C33A—F33A1.4 (18)C8C—C7C—C12C—C11C0.4 (16)
C31A—C32A—C33A—F33A177.9 (11)P1C—C7C—C12C—C11C178.9 (9)
F32A—C32A—C33A—C34A178.4 (11)C7C—P1C—C13C—C14C11.5 (9)
C31A—C32A—C33A—C34A1.9 (19)C1C—P1C—C13C—C14C96.7 (9)
F33A—C33A—C34A—F34A1.7 (18)Os1C—P1C—C13C—C14C137.4 (8)
C32A—C33A—C34A—F34A178.4 (11)C7C—P1C—C13C—C18C173.8 (8)
F33A—C33A—C34A—C35A178.3 (11)C1C—P1C—C13C—C18C78.0 (8)
C32A—C33A—C34A—C35A1.5 (19)Os1C—P1C—C13C—C18C47.9 (9)
F34A—C34A—C35A—F35A1.8 (18)C18C—C13C—C14C—C15C0.3 (16)
C33A—C34A—C35A—F35A178.1 (11)P1C—C13C—C14C—C15C175.0 (9)
F34A—C34A—C35A—C36A179.9 (11)C13C—C14C—C15C—C16C0 (2)
C33A—C34A—C35A—C36A0.0 (19)C14C—C15C—C16C—C17C0 (2)
C32A—C31A—C36A—F36A178.8 (11)C15C—C16C—C17C—C18C0 (2)
S3A—C31A—C36A—F36A5.2 (17)C16C—C17C—C18C—C13C0.1 (18)
C32A—C31A—C36A—C35A0.7 (18)C14C—C13C—C18C—C17C0.1 (15)
S3A—C31A—C36A—C35A174.4 (9)P1C—C13C—C18C—C17C175.0 (8)
F35A—C35A—C36A—F36A3.4 (18)S2C—Os1C—S1C—C19C47.1 (4)
C34A—C35A—C36A—F36A178.5 (11)S3C—Os1C—S1C—C19C164.5 (4)
F35A—C35A—C36A—C31A177.0 (11)S4C—Os1C—S1C—C19C78.7 (4)
C34A—C35A—C36A—C31A1.1 (19)Os1C—S1C—C19C—C24C24.1 (10)
S2A—Os1A—S4A—C37A99.9 (4)Os1C—S1C—C19C—C20C157.7 (4)
S3A—Os1A—S4A—C37A96.0 (4)C24C—C19C—C20C—F20C177.6 (9)
P1A—Os1A—S4A—C37A178.2 (4)S1C—C19C—C20C—F20C4.0 (9)
S1A—Os1A—S4A—C37A3.0 (4)C24C—C19C—C20C—C21C1.0 (9)
Os1A—S4A—C37A—C38A112.3 (9)S1C—C19C—C20C—C21C177.4 (7)
Os1A—S4A—C37A—C42A71.4 (10)F20C—C20C—C21C—F21C0.1 (11)
C42A—C37A—C38A—F38A179.5 (11)C19C—C20C—C21C—F21C178.8 (10)
S4A—C37A—C38A—F38A3.1 (16)F20C—C20C—C21C—C22C179.1 (11)
C42A—C37A—C38A—C39A2.7 (18)C19C—C20C—C21C—C22C0.5 (11)
S4A—C37A—C38A—C39A179.2 (10)F21C—C21C—C22C—F22C1.6 (19)
F38A—C38A—C39A—F39A0 (2)C20C—C21C—C22C—F22C179.1 (10)
C37A—C38A—C39A—F39A177.8 (12)F21C—C21C—C22C—C23C178.9 (12)
F38A—C38A—C39A—C40A177.9 (16)C20C—C21C—C22C—C23C0.4 (18)
C37A—C38A—C39A—C40A0 (2)F22C—C22C—C23C—F23C1 (2)
F39A—C39A—C40A—C41A179.7 (15)C21C—C22C—C23C—F23C179.4 (11)
C38A—C39A—C40A—C41A2 (3)F22C—C22C—C23C—C24C179.3 (12)
F39A—C39A—C40A—F40A2 (3)C21C—C22C—C23C—C24C1 (2)
C38A—C39A—C40A—F40A179.9 (13)F23C—C23C—C24C—F24C1.6 (17)
C39A—C40A—C41A—F41A179.3 (15)C22C—C23C—C24C—F24C176.5 (11)
F40A—C40A—C41A—F41A3 (3)F23C—C23C—C24C—C19C178.9 (10)
C39A—C40A—C41A—C42A2 (3)C22C—C23C—C24C—C19C2.9 (19)
F40A—C40A—C41A—C42A179.8 (13)C20C—C19C—C24C—F24C176.7 (8)
C38A—C37A—C42A—F42A177.9 (11)S1C—C19C—C24C—F24C5.1 (14)
S4A—C37A—C42A—F42A1.5 (17)C20C—C19C—C24C—C23C2.7 (14)
C38A—C37A—C42A—C41A2.9 (18)S1C—C19C—C24C—C23C175.5 (9)
S4A—C37A—C42A—C41A179.3 (10)S4C—Os1C—S2C—C25C102.6 (3)
F41A—C41A—C42A—F42A3 (2)S3C—Os1C—S2C—C25C94.3 (3)
C40A—C41A—C42A—F42A179.7 (16)S1C—Os1C—S2C—C25C1.0 (3)
F41A—C41A—C42A—C37A176.6 (12)P1C—Os1C—S2C—C25C177.0 (3)
C40A—C41A—C42A—C37A0 (2)Os1C—S2C—C25C—C30C118.8 (8)
S2B—Os1B—P1B—C7B148.6 (4)Os1C—S2C—C25C—C26C69.7 (9)
S4B—Os1B—P1B—C7B84.8 (4)C30C—C25C—C26C—F26C175.4 (9)
S3B—Os1B—P1B—C7B32.1 (4)S2C—C25C—C26C—F26C3.5 (14)
S2B—Os1B—P1B—C1B28.0 (3)C30C—C25C—C26C—C27C6.8 (15)
S4B—Os1B—P1B—C1B154.7 (3)S2C—C25C—C26C—C27C178.7 (8)
S3B—Os1B—P1B—C1B88.4 (3)F26C—C26C—C27C—F27C0.3 (16)
S2B—Os1B—P1B—C13B91.3 (4)C25C—C26C—C27C—F27C178.2 (10)
S4B—Os1B—P1B—C13B35.3 (4)F26C—C26C—C27C—C28C177.7 (10)
S3B—Os1B—P1B—C13B152.3 (4)C25C—C26C—C27C—C28C4.4 (17)
C7B—P1B—C1B—C6B107.7 (9)F27C—C27C—C28C—F28C1.5 (17)
C13B—P1B—C1B—C6B0.6 (9)C26C—C27C—C28C—F28C178.9 (10)
Os1B—P1B—C1B—C6B124.9 (8)F27C—C27C—C28C—C29C178.9 (10)
C7B—P1B—C1B—C2B71.8 (7)C26C—C27C—C28C—C29C1.5 (18)
C13B—P1B—C1B—C2B179.9 (7)F28C—C28C—C29C—F29C1.7 (17)
Os1B—P1B—C1B—C2B55.6 (7)C27C—C28C—C29C—F29C178.6 (10)
C6B—C1B—C2B—C3B0.2 (12)F28C—C28C—C29C—C30C179.1 (10)
P1B—C1B—C2B—C3B179.3 (8)C27C—C28C—C29C—C30C1.2 (17)
C1B—C2B—C3B—C4B0.2 (13)F29C—C29C—C30C—F30C2.9 (15)
C2B—C3B—C4B—C5B1.6 (18)C28C—C29C—C30C—F30C179.7 (10)
C3B—C4B—C5B—C6B3 (2)F29C—C29C—C30C—C25C178.6 (9)
C2B—C1B—C6B—C5B0.7 (15)C28C—C29C—C30C—C25C4.0 (16)
P1B—C1B—C6B—C5B179.8 (9)C26C—C25C—C30C—F30C177.8 (9)
C4B—C5B—C6B—C1B2.1 (19)S2C—C25C—C30C—F30C5.9 (13)
C1B—P1B—C7B—C12B12.0 (10)C26C—C25C—C30C—C29C6.6 (15)
C13B—P1B—C7B—C12B97.0 (10)S2C—C25C—C30C—C29C178.5 (8)
Os1B—P1B—C7B—C12B137.6 (8)S4C—Os1C—S3C—C31C89.1 (3)
C1B—P1B—C7B—C8B169.5 (8)S2C—Os1C—S3C—C31C106.6 (3)
C13B—P1B—C7B—C8B81.5 (9)S1C—Os1C—S3C—C31C8.1 (3)
Os1B—P1B—C7B—C8B43.9 (9)P1C—Os1C—S3C—C31C170.6 (3)
C12B—C7B—C8B—C9B0.6 (16)Os1C—S3C—C31C—C36C97.1 (9)
P1B—C7B—C8B—C9B179.1 (9)Os1C—S3C—C31C—C32C86.0 (9)
C7B—C8B—C9B—C10B0.2 (18)C36C—C31C—C32C—F32C176.4 (10)
C8B—C9B—C10B—C11B0.7 (18)S3C—C31C—C32C—F32C0.7 (15)
C9B—C10B—C11B—C12B1.1 (19)C36C—C31C—C32C—C33C1.0 (17)
C10B—C11B—C12B—C7B0.7 (19)S3C—C31C—C32C—C33C178.2 (9)
C8B—C7B—C12B—C11B0.1 (17)F32C—C32C—C33C—F33C5.4 (18)
P1B—C7B—C12B—C11B178.7 (9)C31C—C32C—C33C—F33C177.1 (11)
C7B—P1B—C13B—C14B6.9 (10)F32C—C32C—C33C—C34C179.4 (12)
C1B—P1B—C13B—C14B101.5 (9)C31C—C32C—C33C—C34C3.1 (19)
Os1B—P1B—C13B—C14B134.1 (8)F33C—C33C—C34C—F34C6 (2)
C7B—P1B—C13B—C18B172.9 (8)C32C—C33C—C34C—F34C179.9 (11)
C1B—P1B—C13B—C18B78.7 (9)F33C—C33C—C34C—C35C179.6 (12)
Os1B—P1B—C13B—C18B45.7 (9)C32C—C33C—C34C—C35C6 (2)
C18B—C13B—C14B—C15B2.4 (16)F34C—C34C—C35C—F35C3 (2)
P1B—C13B—C14B—C15B177.8 (9)C33C—C34C—C35C—F35C176.5 (12)
C13B—C14B—C15B—C16B0.7 (18)F34C—C34C—C35C—C36C179.1 (11)
C14B—C15B—C16B—C17B0.2 (19)C33C—C34C—C35C—C36C5 (2)
C15B—C16B—C17B—C18B0.6 (19)F35C—C35C—C36C—F36C1.9 (18)
C16B—C17B—C18B—C13B2.3 (17)C34C—C35C—C36C—F36C179.8 (11)
C14B—C13B—C18B—C17B3.2 (16)F35C—C35C—C36C—C31C179.2 (11)
P1B—C13B—C18B—C17B177.0 (8)C34C—C35C—C36C—C31C1.0 (19)
S2B—Os1B—S1B—C19B53.1 (4)C32C—C31C—C36C—F36C176.7 (10)
S3B—Os1B—S1B—C19B169.2 (4)S3C—C31C—C36C—F36C0.4 (15)
S4B—Os1B—S1B—C19B74.2 (4)C32C—C31C—C36C—C35C2.1 (17)
Os1B—S1B—C19B—C24B19.0 (10)S3C—C31C—C36C—C35C179.2 (9)
Os1B—S1B—C19B—C20B161.1 (5)S2C—Os1C—S4C—C37C89.6 (3)
C24B—C19B—C20B—F20B176.0 (9)S3C—Os1C—S4C—C37C107.3 (3)
S1B—C19B—C20B—F20B4.0 (9)S1C—Os1C—S4C—C37C14.6 (3)
C24B—C19B—C20B—C21B1.9 (9)P1C—Os1C—S4C—C37C170.6 (3)
S1B—C19B—C20B—C21B178.0 (7)Os1C—S4C—C37C—C42C76.9 (10)
F20B—C20B—C21B—F21B1.5 (12)Os1C—S4C—C37C—C38C113.5 (8)
C19B—C20B—C21B—F21B179.5 (10)C42C—C37C—C38C—F38C179.4 (10)
F20B—C20B—C21B—C22B179.4 (12)S4C—C37C—C38C—F38C8.8 (14)
C19B—C20B—C21B—C22B1.4 (12)C42C—C37C—C38C—C39C1.2 (17)
F21B—C21B—C22B—F22B1 (2)S4C—C37C—C38C—C39C171.7 (10)
C20B—C21B—C22B—F22B179.6 (11)F38C—C38C—C39C—F39C0.1 (18)
F21B—C21B—C22B—C23B178.4 (12)C37C—C38C—C39C—F39C179.4 (11)
C20B—C21B—C22B—C23B2.5 (19)F38C—C38C—C39C—C40C178.9 (11)
F22B—C22B—C23B—F23B0 (2)C37C—C38C—C39C—C40C0.6 (19)
C21B—C22B—C23B—F23B178.1 (12)F39C—C39C—C40C—F40C1.1 (19)
F22B—C22B—C23B—C24B178.1 (12)C38C—C39C—C40C—F40C179.9 (11)
C21B—C22B—C23B—C24B0 (2)F39C—C39C—C40C—C41C179.5 (12)
F23B—C23B—C24B—F24B2.3 (16)C38C—C39C—C40C—C41C1 (2)
C22B—C23B—C24B—F24B176.0 (11)F40C—C40C—C41C—F41C1.5 (17)
F23B—C23B—C24B—C19B178.2 (10)C39C—C40C—C41C—F41C179.0 (11)
C22B—C23B—C24B—C19B3.5 (18)F40C—C40C—C41C—C42C178.4 (10)
C20B—C19B—C24B—F24B175.1 (7)C39C—C40C—C41C—C42C1.1 (19)
S1B—C19B—C24B—F24B5.0 (14)F41C—C41C—C42C—F42C2.1 (16)
C20B—C19B—C24B—C23B4.4 (14)C40C—C41C—C42C—F42C177.9 (10)
S1B—C19B—C24B—C23B175.5 (8)F41C—C41C—C42C—C37C177.2 (10)
S4B—Os1B—S2B—C25B99.1 (3)C40C—C41C—C42C—C37C2.9 (18)
S3B—Os1B—S2B—C25B97.1 (3)C38C—C37C—C42C—F42C177.9 (10)
P1B—Os1B—S2B—C25B179.1 (3)S4C—C37C—C42C—F42C8.3 (16)
S1B—Os1B—S2B—C25B3.9 (3)C38C—C37C—C42C—C41C2.9 (16)
Os1B—S2B—C25B—C26B71.9 (9)S4C—C37C—C42C—C41C172.4 (9)

Experimental details

Crystal data
Chemical formula[Os(C6F5S)4(C18H15P)]
Mr1248.95
Crystal system, space groupMonoclinic, P21/c
Temperature (K)299
a, b, c (Å)13.0394 (13), 44.781 (3), 22.8023 (17)
β (°) 100.051 (8)
V3)13110.4 (19)
Z12
Radiation typeMo Kα
µ (mm1)3.26
Crystal size (mm)0.4 × 0.2 × 0.2
Data collection
DiffractometerBruker P4
diffractometer
Absorption correctionψ scan
(XSCANS; Siemens, 1996)
Tmin, Tmax0.362, 0.521
No. of measured, independent and
observed [I > 2σ(I)] reflections
27759, 22988, 15318
Rint0.045
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.055, 0.144, 1.01
No. of reflections22988
No. of parameters1838
No. of restraints1209
H-atom treatmentH-atom parameters constrained
w = 1/[σ2(Fo2) + (0.0398P)2 + 114.1882P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)1.56, 1.84

Computer programs: XSCANS (Siemens, 1996), XSCANS, SHELXTL-Plus (Sheldrick, 1998), SHELXTL-Plus and Mercury (Version 1.4.1; Bruno et al., 2002).

Selected torsion angles (º) top
S2A—Os1A—S1A—C19A73.1 (3)S4B—Os1B—S1B—C19B74.2 (4)
S3A—Os1A—S1A—C19A168.7 (3)S2C—Os1C—S1C—C19C47.1 (4)
S4A—Os1A—S1A—C19A52.2 (3)S3C—Os1C—S1C—C19C164.5 (4)
S2B—Os1B—S1B—C19B53.1 (4)S4C—Os1C—S1C—C19C78.7 (4)
S3B—Os1B—S1B—C19B169.2 (4)
 

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