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organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 69| Part 6| June 2013| Pages o865-o866
doi:10.1107/S1600536813012397

Tetra­phenyl­phospho­nium iodide–1,3,5-tri­fluoro-2,4,6-tri­iodo­benzene–methanol (3/4/1)

Gabriella Cavallo,a Pierangelo Metrangolo,a Tullio Pilati,a Giuseppe Resnatia and Giancarlo Terraneoa*

aNFMLab, Department of Chemistry, Materials and Chemical Engineering, "Giulio Natta", Politecnico di Milano, Via Mancinelli, 7, I-20131 Milano, Italy
*Correspondence e-mail: giancarlo.terraneo@polimi.it

(Received 19 March 2013; accepted 6 May 2013; online 11 May 2013)

The crystallization of a 1:1 molar solution of 1,3,5-tri­fluoro-2,4,6-di­iodo­benzene (TFTIB) and tetra­phenyl­phosponium iodide (TPPI) from methanol produced tetra­gonal needles of pure TPPI and tabular pseudo-hexa­gonal truncated bipyramids of the title compound, 3C24H20P+·3I−·4C6F3I3·CH4O or (TPPI)3(TFTIB)4·MeOH. The asymmetric unit is composed of six TPPI mol­ecules, eight TFTIB mol­ecules and two methanol mol­ecules, overall 16 constituents. The formation of the architecture is essentially guided by a number of C—I⋯I− halogen bonds (XB), whose lengths are in the range 3.276 (1)–3.625 (1) Å. Layers of supra­molecular polyanions are formed parallel to (10-1) wherein iodide anions function as penta-, tetra- or bidentate XB acceptors. The structure is not far from being P21/n, but the centrosymmetry is lost due to a different conformation of a single couple of cations and the small asymmetry in the formed supra­molecular anion. One methanol mol­ecule is hydrogen bonded to an iodide anion, while the second is linked to the first one via an O—H⋯O contact. This second methanol mol­ecule is more loosely pinned in its position than the first and presents very high anisotropic displacement parameters and a seeming shortening of the C—O bond length. The crystal studied was refined as a perfect inversion twin.

Related literature

For the structure of pure TPPI, see: Schweizer et al. (1989[Schweizer, E. E., Baldacchini, C. J. & Rheingold, A. L. (1989). Acta Cryst. C45, 1236-1239.]), for the structure of pure TFTIB, see: Nath et al. (2008[Nath, N. K., Saha, B. K. & Nangia, A. (2008). New J. Chem. 32, 1693-1701.]); Reddy et al. (2006[Reddy, C. M., Kirchner, M. T., Gundakaram, R. C., Padmanabhan, K. A. & Desiraju, G. R. (2006). Chem. Eur. J. 12, 2222-2234.]) and for the structure of TPPI/TFTIB·CHCl3, see: Metrangolo et al. (2008[Metrangolo, P., Meyer, F., Pilati, T., Resnati, G. & Terraneo, G. (2008). Chem. Commun. pp. 1635-1637.], 2009[Metrangolo, P., Pilati, T., Terraneo, G., Biella, S. & Resnati, G. (2009). Chem. Soc. Rev. pp. 1687-1696.]). For the use of TFTIB in crystal engineering based on halogen bonding, see: Lucassen et al. (2007[Lucassen, A. C. B., Karton, A., Leitus, G., Shimon, L. J. W., Martin, J. M. L. & van der Boom, M. E. (2007). Cryst. Growth Des. 7, 386-292.]).

[Scheme 1]

Experimental

Crystal data

  • 3C24H20P+·3I−·4C6F3I3·CH4O

  • Mr = 3469.89

  • Monoclinic, P 21

  • a = 17.233 (3) Å

  • b = 22.001 (4) Å

  • c = 28.260 (5) Å

  • β = 92.49 (2)°

  • V = 10704 (3) Å3

  • Z = 4

  • Mo Kα radiation

  • μ = 4.45 mm−1

  • T = 90 K

  • 0.34 × 0.20 × 0.12 mm
Data collection

  • Bruker SMART APEX diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 1998)[Bruker (1998). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.] Tmin = 0.614, Tmax = 1.000

  • 105822 measured reflections

  • 28547 independent reflections

  • 26385 reflections with I > 2σ(I)

  • Rint = 0.047
Refinement

  • R[F2 > 2σ(F2)] = 0.040

  • wR(F2) = 0.081

  • S = 1.09

  • 28547 reflections

  • 2304 parameters

  • 13 restraints

  • H-atom parameters constrained

  • Δρmax = 2.46 e Å−3

  • Δρmin = −0.89 e Å−3

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A D⋯A D—H⋯A
C20I—H20I⋯I3i 0.95 3.16 3.866 (9) 133
C20L—H20L⋯I6 0.95 3.09 3.821 (9) 135
C14M—H14M⋯I3ii 0.95 3.14 3.788 (9) 127
C8L—H8L⋯F3Fi 0.95 2.59 3.351 (10) 138
C20L—H20L⋯I6 0.95 3.09 3.821 (9) 135
C18M—H18M⋯F2Ciii 0.95 2.56 3.257 (11) 130
C18L—H18L⋯O2S 0.95 2.61 3.25 (2) 125
O1S—H1S⋯I1 0.85 2.71 3.561 (15) 177
O2S—H2S⋯O1S 0.85 1.83 2.68 (3) 176
Symmetry codes: (i) x-1, y, z; (ii) x-1, y+1, z; (iii) [-x+1, y+{\script{1\over 2}}, -z+1].

Table 2
Short C—I⋯I− contacts and XBs (Å, °)

The table is organized to evidence the difference between the two pseudo-centrosymmetric units: similar contacts are on the same line and are also reported even if they are too long to be considered as XBs.
C—X⋯Y X⋯Y C—X⋯Y C—X⋯Y X⋯Y C—X⋯Y
C1A—I1A⋯I1 3.5318 (10) 175.26 (3) C1E—I1E⋯I4 3.5567 (10) 177.55 (3)
C3E—I2E⋯I1 3.6860 (10) 169.40 (3) C3A—I2A⋯I4 3.5578 (11) 173.31 (3)
C1B—I1B⋯I1 3.4466 (9) 169.04 (3) C1F—I1F⋯I4 3.4131 (10) 168.78 (3)
C3G—I2G⋯I1 3.4582 (10) 169.32 (2) C3C—I2C⋯I4 3.4102 (10) 172.40 (3)
C5A—I3A⋯I2 3.4725 (10) 167.88 (3) C5E—I3E⋯I5 3.4221 (10) 174.57 (3)
C3D—I2D⋯I2 3.4963 (10) 174.57 (3) C3H—I2H⋯I5 3.5754 (10) 168.90 (3)
C5Bi—I3Bi⋯I2 3.5678 (10) 171.87 (3) C5Fii—I3Fii⋯I5 3.5696 (10) 160.64 (3)
C5Ci—I3Ci⋯I2 3.5029 (9) 164.46 (3) C5Gii—I3Gii⋯I5 3.6253 (10) 157.18 (3)
C5Di—I3Di⋯I2 3.6906 (10) 176.88 (3) C5Hii—I3Hii⋯I5 4.0145 (11) 166.52 (3)
C1C—I1C⋯I3 3.2760 (9) 179.47 (3) C1Hii—I1Hii⋯I3 3.3977 (10) 178.17 (3)
C1G—I1G⋯I6 3.2889 (9) 172.31 (3) C1Di—I1Di⋯I6 3.4609 (10) 172.84 (3)
Symmetry codes: (i) 1-x, [{1\over 2}+y], 1-z; (ii) 2-x, [-{1\over 2}+y], 2-z.

Data collection: APEX2 (Bruker, 1998[Bruker (1998). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 1998[Bruker (1998). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SIR2002 (Burla et al., 2003[Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.]); program(s) used to refine structure: SHELXL2012 (Sheldrick, 2008)[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]; molecular graphics: ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]) and Mercury (Macrae et al., 2006[Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst. 39, 453-457.]); software used to prepare material for publication: SHELXL2012.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536813012397/im2426sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536813012397/im2426Isup2.hkl

checkCIF report


Comment top

Anion coordination chemistry has been systematically investigated during the years since the full understanding and exploitation could impact in different research fields such biosciences, advanced materials and catalysis. Hydrogen bonding has been extensively used in anion coordination. More recently also halogen bonding has shown its efficiency and reliability in the anion coordination field and now could be considered the first-choice tool for driving anions recognition processes (Metrangolo et al. 2009). 1,3,5-trifluoro,2,4,6-diiodobenzene (TFTIB) has been used as tridentate halogen bonding donor unit versus the tetraphenylphosponium iodide (TPPI, Schweizer et al. 1989) where the iodide atom functions as halogen bonding acceptor. Halide anions as iodide are spherical anions and can accept multiple halogen bonding donors. Thanks to the threefold symmetry module TFTIB and the possible three-coordinate profile of iodide a (6,3) networks could be formed if the empty space inside the hexagonal framework is opportunely filled by a counterion of the right size. Tetraphenylphosponium is larger than the ammonium cation (Metrangolo et al., 2008) and therefore prevents the translation of the starting modules with trigonal symmetry into the formation of a (6,3) networks supramolecular network. The asymmetric unit is composed by six TPPI molecules, four TFTIB molecules and two methanol molecules, overall 16 costituents. The formation of the architecture is essentially guided by a number of C—I···I- halogen bonds (XB) whose distances vary in the range 3.276 (1) - 3.625 (1) Å. Layers of supramolecular polyanions are formed wherein iodide anions function as penta-, tetra- or bi-dentate XB acceptors. The structure is not far from being P 21/n, but the centrosymmetry is lost due to a different conformation of a single couple of cations and the small asymmetry in the formed supramolecular anion.

Related literature top

For the structure of pure TPPI, see: Schweizer et al. (1989), for the structure of pure TFTIB, see: Nath et al. (2008); Reddy et al. (2006) and for the structure of TPPI/TFTIB.CHCl3, see: Metrangolo et al. (2008, 2009). For the use of TFTIB in crystal engineering based on halogen bonding, see: Lucassen et al. (2007).

Experimental top

The complex was crystallized from a methanol solution. The crystal used for data collection was cut from a very large pseudo-hexagonal plate. The batch contained also long tetragonal needles of pure tetraphenylphosphonium iodide. The temperature was controlled by a low temperature OXFORD device.

Refinement top

Refined as a 2-component perfect inversion twin. The refinement without inversion twin gave ambiguous results: the direct and the inverted model ended with Flack parameters 0.131 (14) and 0.126 (14), respectively; the final results of this models were nearly indistinguishable in terms of R, wR, Δρ. We then adopted the perfect inversion twin hypothesis, also because the final weighting scheme gave a smaller second term: 2.7391 versus 4.4365 and 4.683, respectively, for the direct and inverted, not twinned, models. The packing analysis with Mercury shows two holes. Looking at the final 400 residues, only two peaks, with low ranking, namely Q239 and Q323 were compatible with the largest holes and none with the smaller one; an attempt to refine these peaks as a methanol molecule, using restraints on the C—O distance and on isotropic displacement parameters, converged to a value of about 0.1 for the population factor, that is something corresponding to a bit more than one electron. As a consequence, we decided to ignore these peaks. Residual peaks Q1 and Q2 are located near to the iodine atoms on TFTIB, Q1 is closed to I3H and Q2 is closed to I3D. This is due to imperfect absorption correction correlated to the high resolution data. We have carefully examined a second question: a possible higher symmetry. We have designed all the molecules with a suffix, from a to A to H for the TFTIB ones, from I to N for the TPP+ cations. The mass centres of all the couples A/E, B/F, C/G, D/H, I/L, J/M, K/N, I1/I4, I2/I5, I3/I6 is at about 0.50(or 1.50), 1.00 1.50 and this is compatible with a center of symmetry located at 1/4,0,0.75. Only for the couples K/N and I2/I5 this is not exactly true: for K/N because the inversion of N do not give exactly L, but two of the four phenyl groups are largely rotated; for I1/I3 because their mass center is 1.51, 1.03, 1.50, largely different from a possible center of symmetry of the whole structure. At the same time, while the second methanol molecule (suffix 2S) is placed about on the possible inversion center, the first one (1S) does not have a correspondence with others. Moreover, the possible centrosymmetry is invalidated by the intensities data. In fact, assuming the space group P21/n, there are 423 systematic absences violations over 680 with k=0 and h+l odd, and the situation is worse if P21/a or P21/c space groups are considered. Notwithstanding, we tried to refine the structure as P21/n, after translation of 1/4, 0, 3/4, elimination of the second member of any couple, excluding K/N for which was assumed the disorder with population factor 0.5/0.5, as made for the 2S methanol molecule, while for 1S one we refined the population factor. The results, for the refinement in the space group P21/n, where absurd: R1 near 1/5, wR2 more than the double, the second terms of weighting scheme suggested by SHELXL around 3000, very large and positive (Io—Ic) residues, non-positive definite ADPs. As a consequence, we think that the P21 space group is, with no doubt, the only possible choice. The center of pseudo-symmetry is situated at 3/4, 1/2, 0.75. Hydrogen atoms were positioned geometrically and refined using a riding model, with C—H = 0.95–0.99 Å and with Uiso(H) = 1.2 (1.5 for hydroxyl group) times Ueq(C).

Computing details top

Data collection: APEX2 (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SIR2002 (Burla et al., 2003); program(s) used to refine structure: SHELXL2012 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2006); software used to prepare material for publication: SHELXL2012 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The various components of the title complex with thermal ellipsoids at the 50% probability level. The six TPP+ cations are plotted in different projections to avoid confusing overpositions. The 8(C6F3I3).6I- unit is projected on a single plane. Methanol molecules are omitted.
[Figure 2] Fig. 2. Ball and stick representation (Mercury 3.1) of two layers of supramolecular polyanions: Iodide anions are in violet, all other atoms are in red in one layer and in yellow in the other; two methanol molecules are in blue; XBs are dotted black lines; cations are omitted for sake of simplicity.
Tetraphenylphosphonium iodide–1,3,5-trifluoro-2,4,6-triiodobenzene–methanol (3/4/1) top
Crystal data top
3C24H20P+·3I−·4C6F3I3·CH4OF(000) = 6408
Mr = 3469.89Dx = 2.153 Mg m−3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 17.233 (3) ÅCell parameters from 23933 reflections
b = 22.001 (4) Åθ = 2.3–28.2°
c = 28.260 (5) ŵ = 4.45 mm−1
β = 92.49 (2)°T = 90 K
V = 10704 (3) Å3Irregular prism, colourless
Z = 40.34 × 0.20 × 0.12 mm
Data collection top
Bruker SMART APEX
diffractometer		26385 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.047
phi and ω scansθmax = 29.5°, θmin = 1.5°
Absorption correction: multi-scan
(SADABS; Bruker, 1998)		h = −23→23
Tmin = 0.614, Tmax = 1.000k = −30→30
105822 measured reflectionsl = −38→38
28547 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0397P)2 + 2.7944P]
where P = (Fo2 + 2Fc2)/3
28547 reflections(Δ/σ)max = 0.002
2304 parametersΔρmax = 2.46 e Å−3
13 restraintsΔρmin = −0.89 e Å−3
Crystal data top
3C24H20P+·3I−·4C6F3I3·CH4OV = 10704 (3) Å3
Mr = 3469.89Z = 4
Monoclinic, P21Mo Kα radiation
a = 17.233 (3) ŵ = 4.45 mm−1
b = 22.001 (4) ÅT = 90 K
c = 28.260 (5) Å0.34 × 0.20 × 0.12 mm
β = 92.49 (2)°
Data collection top
Bruker SMART APEX
diffractometer		28547 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 1998)		26385 reflections with I > 2σ(I)
Tmin = 0.614, Tmax = 1.000Rint = 0.047
105822 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.04013 restraints
wR(F2) = 0.081H-atom parameters constrained
S = 1.09Δρmax = 2.46 e Å−3
28547 reflectionsΔρmin = −0.89 e Å−3
2304 parameters
Special details top

Geometry. All e.s.d.'s 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 used only when they are defined by crystal symmetry.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
I10.48788 (4)0.42157 (3)0.87134 (2)0.02089 (12)
I20.35374 (3)0.60861 (3)0.45407 (2)0.02348 (13)
I31.27368 (3)0.08604 (3)0.68027 (2)0.02004 (12)
I40.99320 (4)0.58570 (3)0.63416 (2)0.02230 (12)
I51.15821 (3)0.42256 (3)1.04672 (2)0.02239 (12)
I60.22490 (3)0.91480 (3)0.81920 (2)0.01906 (11)
I1A0.53202 (4)0.48501 (3)0.76090 (2)0.02227 (12)
I2A0.78941 (3)0.56014 (3)0.63496 (2)0.02262 (12)
I3A0.45612 (3)0.56198 (3)0.55623 (2)0.02090 (12)
F1A0.6947 (3)0.5224 (2)0.72370 (17)0.0232 (11)
F2A0.6384 (3)0.5722 (3)0.56453 (17)0.0258 (12)
F3A0.4378 (3)0.5137 (3)0.66250 (18)0.0261 (12)
C1A0.5646 (5)0.5166 (4)0.6948 (3)0.0220 (19)
C2A0.6435 (5)0.5285 (4)0.6870 (3)0.0182 (18)
C3A0.6700 (5)0.5471 (4)0.6440 (3)0.0203 (18)
C4A0.6149 (5)0.5538 (4)0.6071 (3)0.0190 (18)
C5A0.5367 (5)0.5454 (4)0.6126 (3)0.0206 (19)
C6A0.5143 (5)0.5261 (4)0.6564 (3)0.0211 (19)
I1B0.56506 (3)0.28204 (3)0.84399 (2)0.02083 (12)
I2B0.74521 (3)0.04470 (3)0.86393 (2)0.02143 (12)
I3B0.63264 (3)0.13315 (3)0.67009 (2)0.01979 (12)
F1B0.6519 (3)0.1648 (2)0.88909 (17)0.0239 (12)
F2B0.7098 (3)0.0536 (2)0.75318 (17)0.0232 (11)
F3B0.5750 (3)0.2382 (2)0.73825 (18)0.0249 (12)
C1B0.6145 (6)0.2043 (4)0.8144 (3)0.0213 (19)
C2B0.6496 (5)0.1595 (4)0.8418 (3)0.0180 (18)
C3B0.6843 (4)0.1086 (4)0.8220 (3)0.0168 (17)
C4B0.6786 (5)0.1034 (4)0.7734 (3)0.0179 (18)
C5B0.6418 (5)0.1457 (4)0.7440 (3)0.0139 (16)
C6B0.6111 (5)0.1954 (4)0.7659 (3)0.0186 (18)
I1C1.13008 (3)0.17623 (3)0.64724 (2)0.01700 (11)
I2C0.99571 (3)0.43226 (3)0.61722 (2)0.02144 (12)
I3C0.79691 (3)0.21021 (3)0.57610 (2)0.02054 (12)
F1C1.1147 (3)0.3228 (2)0.6401 (2)0.0271 (12)
F2C0.8552 (3)0.3475 (2)0.58535 (18)0.0221 (11)
F3C0.9579 (3)0.1522 (2)0.60831 (19)0.0238 (12)
C1C1.0374 (5)0.2353 (4)0.6253 (3)0.0171 (17)
C2C1.0454 (5)0.2989 (4)0.6259 (3)0.0153 (17)
C3C0.9851 (5)0.3378 (4)0.6129 (3)0.0210 (19)
C4C0.9168 (5)0.3118 (4)0.5980 (3)0.0208 (19)
C5C0.9036 (5)0.2490 (4)0.5971 (3)0.0151 (16)
C6C0.9663 (5)0.2121 (4)0.6099 (3)0.0202 (18)
I1D0.70112 (3)0.39095 (3)0.29119 (2)0.02127 (12)
I2D0.46797 (3)0.48346 (3)0.42597 (2)0.02289 (12)
I3D0.62780 (4)0.24274 (3)0.46782 (2)0.03187 (15)
F1D0.5743 (3)0.4689 (2)0.33943 (18)0.0246 (12)
F2D0.5162 (3)0.3557 (3)0.47358 (18)0.0313 (13)
F3D0.7077 (3)0.2874 (3)0.3733 (2)0.0319 (13)
C1D0.6430 (6)0.3783 (4)0.3535 (3)0.023 (2)
C2D0.5865 (5)0.4198 (4)0.3668 (3)0.0183 (17)
C3D0.5445 (5)0.4137 (4)0.4063 (3)0.0223 (19)
C4D0.5575 (6)0.3628 (5)0.4349 (3)0.024 (2)
C5D0.6108 (6)0.3194 (4)0.4241 (3)0.025 (2)
C6D0.6530 (5)0.3285 (4)0.3842 (3)0.0216 (19)
I1E0.94880 (3)0.53018 (3)0.74804 (2)0.02023 (12)
I2E0.70087 (3)0.43824 (3)0.87455 (2)0.02251 (12)
I3E1.03676 (3)0.44957 (3)0.94998 (2)0.01902 (12)
F1E0.7889 (3)0.4850 (2)0.78615 (17)0.0225 (11)
F2E0.8554 (3)0.4246 (3)0.94140 (17)0.0258 (12)
F3E1.0459 (3)0.5047 (2)0.84530 (17)0.0212 (11)
C1E0.9178 (5)0.4964 (4)0.8141 (3)0.0208 (19)
C2E0.8435 (5)0.4781 (4)0.8222 (3)0.0173 (17)
C3E0.8193 (5)0.4568 (4)0.8646 (3)0.0194 (18)
C4E0.8754 (5)0.4481 (4)0.8995 (3)0.0216 (19)
C5E0.9531 (5)0.4632 (4)0.8941 (3)0.0210 (19)
C6E0.9722 (5)0.4882 (4)0.8515 (3)0.0179 (17)
I1F0.92817 (3)0.72748 (3)0.66130 (2)0.02239 (12)
I2F0.74139 (4)0.96267 (3)0.64622 (2)0.02765 (14)
I3F0.88425 (4)0.88532 (3)0.83422 (2)0.02367 (13)
F1F0.8317 (3)0.8415 (3)0.61781 (17)0.0276 (13)
F2F0.7977 (3)0.9593 (2)0.75376 (17)0.0224 (11)
F3F0.9392 (3)0.7780 (2)0.76541 (18)0.0249 (12)
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H2I0.48020.22620.56440.038*
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H3I0.44690.13980.52170.050*
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H4I0.31320.11130.51190.042*
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H5I0.21950.17110.54460.041*
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H6I0.25150.26010.58440.028*
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H15I0.28050.44800.48970.049*
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H16I0.19550.49600.53990.060*
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H17I0.19180.47120.61960.054*
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H18I0.27940.40080.65170.046*
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C20I0.3472 (5)0.2519 (4)0.6890 (3)0.0182 (18)
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H21I0.31930.20640.74940.022*
C22I0.3593 (5)0.2905 (5)0.7695 (3)0.026 (2)
H22I0.35160.28580.80240.031*
C23I0.3908 (6)0.3435 (5)0.7527 (4)0.029 (2)
H23I0.40610.37460.77450.035*
C24I0.4005 (6)0.3522 (5)0.7057 (3)0.027 (2)
H24I0.42270.38880.69470.033*
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C2J0.4132 (5)0.0198 (5)0.8435 (3)0.026 (2)
H2J0.4055−0.01780.85920.031*
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H3J0.3975−0.01130.77470.042*
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H4J0.43140.08120.73870.054*
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H5J0.45550.16700.78290.042*
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H6J0.45470.16400.86590.028*
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C8J0.4071 (7)0.1885 (5)0.9574 (4)0.034 (2)
H8J0.35650.18480.94290.040*
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H9J0.39690.27710.97610.052*
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H11J0.60650.20351.01290.041*
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H12J0.56390.10890.98240.028*
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C14J0.2718 (5)0.0304 (4)0.9177 (3)0.0209 (19)
H14J0.28380.02490.88550.025*
C15J0.1975 (5)0.0149 (4)0.9330 (3)0.0178 (18)
H15J0.1589−0.00080.91130.021*
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H16J0.13220.01260.99150.028*
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H17J0.22680.05061.04500.028*
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H18J0.34840.07911.01880.031*
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H20J0.4131−0.03080.99740.029*
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H21J0.4986−0.10971.02250.038*
C22J0.5880 (7)−0.0830 (5)0.9811 (3)0.034 (2)
H22J0.6240−0.11300.99230.040*
C23J0.6093 (6)−0.0432 (4)0.9469 (4)0.030 (2)
H23J0.6587−0.04690.93350.036*
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C2K0.2338 (5)0.8187 (4)0.2229 (3)0.0200 (18)
H2K0.24450.79830.19430.024*
C3K0.2909 (6)0.8528 (4)0.2464 (3)0.026 (2)
H3K0.34130.85550.23420.031*
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H4K0.31280.90670.30550.029*
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H5K0.18750.90190.33220.034*
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H6K0.09210.84360.29390.029*
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C8K0.1352 (5)0.6819 (4)0.2830 (3)0.024 (2)
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H9K0.16420.62010.33290.027*
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H10K0.11060.53730.29280.029*
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H11K0.05890.54780.21590.027*
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H12K0.04800.64590.18160.027*
C13K0.1026 (5)0.7593 (4)0.1501 (3)0.0193 (18)
C14K0.1595 (5)0.7210 (4)0.1342 (3)0.0238 (19)
H14K0.18950.69690.15610.029*
C15K0.1725 (6)0.7180 (5)0.0863 (3)0.027 (2)
H15K0.21160.69170.07540.033*
C16K0.1300 (6)0.7526 (4)0.0544 (3)0.027 (2)
H16K0.14030.75130.02170.032*
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H17K0.04110.81220.04800.031*
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H18K0.01690.81950.12870.027*
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H21K−0.18050.75470.24850.032*
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H22K−0.20300.85870.23880.035*
C23K−0.0919 (6)0.8806 (4)0.2245 (4)0.032 (2)
H23K−0.10050.92310.22170.038*
C24K−0.0193 (6)0.8573 (4)0.2178 (4)0.028 (2)
H24K0.02150.88370.20950.034*
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C1L0.1517 (6)0.7546 (4)0.9187 (3)0.025 (2)
C2L0.0998 (7)0.7990 (4)0.9281 (3)0.031 (2)
H2L0.04690.79450.91770.037*
C3L0.1236 (7)0.8518 (5)0.9530 (4)0.037 (3)
H3L0.08700.88260.95990.044*
C4L0.1999 (7)0.8580 (5)0.9671 (3)0.036 (3)
H4L0.21600.89350.98390.044*
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H5L0.30640.82010.96770.046*
C6L0.2304 (6)0.7616 (5)0.9330 (3)0.027 (2)
H6L0.26720.73110.92620.01 (2)*
C7L0.0247 (5)0.6711 (4)0.8940 (3)0.0176 (17)
C8L−0.0295 (6)0.7069 (5)0.8693 (3)0.027 (2)
H8L−0.01270.73580.84700.033*
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H9L−0.14370.72650.86060.039*
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H11L−0.09760.58790.95110.031*
C12L−0.0001 (5)0.6265 (5)0.9253 (3)0.024 (2)
H12L0.03650.60150.94210.02 (3)*
C13L0.1857 (5)0.6259 (4)0.9115 (3)0.0188 (18)
C14L0.1893 (6)0.6162 (5)0.9605 (3)0.030 (2)
H14L0.15890.64040.98040.036*
C15L0.2373 (7)0.5711 (5)0.9798 (4)0.043 (3)
H15L0.24040.56461.01310.051*
C16L0.2804 (7)0.5361 (6)0.9504 (5)0.052 (4)
H16L0.31250.50470.96360.062*
C17L0.2779 (7)0.5458 (5)0.9023 (5)0.043 (3)
H17L0.30900.52190.88260.051*
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H18L0.22670.59740.84900.034*
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C20L0.1712 (6)0.7468 (4)0.8073 (3)0.025 (2)
H20L0.19150.77750.82800.030*
C21L0.1745 (6)0.7536 (4)0.7582 (4)0.030 (2)
H21L0.19510.78990.74550.036*
C22L0.1481 (5)0.7083 (5)0.7282 (3)0.025 (2)
H22L0.15220.71320.69500.030*
C23L0.1155 (6)0.6554 (5)0.7457 (3)0.029 (2)
H23L0.09750.62420.72470.035*
C24L0.1098 (6)0.6493 (4)0.7946 (3)0.024 (2)
H24L0.08660.61380.80690.029*
P1M0.05641 (14)0.93686 (11)0.56977 (8)0.0220 (5)
C1M0.0547 (5)0.9384 (5)0.6339 (3)0.023 (2)
C2M0.0602 (5)0.9943 (5)0.6557 (3)0.027 (2)
H2M0.06101.03030.63710.032*
C3M0.0645 (5)0.9981 (6)0.7044 (4)0.033 (3)
H3M0.06811.03670.71940.040*
C4M0.0637 (6)0.9467 (6)0.7310 (4)0.035 (3)
H4M0.06690.94930.76460.042*
C5M0.0582 (6)0.8902 (6)0.7089 (4)0.034 (2)
H5M0.05640.85430.72750.041*
C6M0.0554 (6)0.8861 (5)0.6606 (4)0.031 (2)
H6M0.05400.84750.64570.037*
C7M0.0265 (6)0.8646 (5)0.5464 (3)0.028 (2)
C8M0.0779 (8)0.8152 (5)0.5505 (5)0.048 (3)
H8M0.12780.82020.56570.058*
C9M0.0553 (8)0.7589 (6)0.5324 (5)0.056 (4)
H9M0.09040.72570.53480.067*
C10M−0.0163 (8)0.7506 (6)0.5112 (5)0.053 (4)
H10M−0.03140.71150.50000.063*
C11M−0.0673 (8)0.7992 (6)0.5059 (4)0.049 (3)
H11M−0.11650.79400.49000.059*
C12M−0.0456 (6)0.8553 (5)0.5242 (4)0.036 (3)
H12M−0.08110.88830.52150.044*
C13M0.1524 (5)0.9524 (4)0.5515 (3)0.025 (2)
C14M0.2079 (5)0.9785 (4)0.5818 (3)0.0191 (18)
H14M0.19670.98650.61380.023*
C15M0.2796 (5)0.9928 (4)0.5653 (3)0.0226 (19)
H15M0.31751.01120.58610.027*
C16M0.2974 (5)0.9811 (5)0.5195 (3)0.026 (2)
H16M0.34780.98990.50900.031*
C17M0.2406 (6)0.9559 (5)0.4879 (4)0.035 (2)
H17M0.25190.94950.45570.042*
C18M0.1682 (6)0.9405 (5)0.5038 (3)0.035 (3)
H18M0.13010.92230.48310.042*
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C20M0.0078 (7)1.0319 (5)0.5096 (3)0.035 (3)
H20M0.05581.02840.49450.041*
C21M−0.0465 (7)1.0737 (5)0.4944 (4)0.038 (3)
H21M−0.03491.09950.46880.045*
C22M−0.1161 (7)1.0800 (5)0.5143 (4)0.036 (3)
H22M−0.15201.10980.50270.043*
C23M−0.1349 (6)1.0426 (5)0.5520 (4)0.033 (2)
H23M−0.18371.04600.56610.040*
C24M−0.0802 (6)1.0000 (4)0.5683 (4)0.029 (2)
H24M−0.09230.97440.59400.034*
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C1N0.3412 (5)0.1999 (4)1.2568 (3)0.0216 (19)
C2N0.2597 (6)0.2032 (5)1.2610 (3)0.031 (2)
H2N0.23800.23041.28290.037*
C3N0.2120 (6)0.1659 (5)1.2324 (4)0.034 (2)
H3N0.15730.16871.23470.040*
C4N0.2405 (6)0.1265 (5)1.2019 (3)0.029 (2)
H4N0.20610.10141.18340.034*
C5N0.3201 (7)0.1216 (5)1.1971 (4)0.036 (3)
H5N0.34010.09341.17530.043*
C6N0.3702 (6)0.1581 (5)1.2241 (3)0.026 (2)
H6N0.42460.15491.22060.031*
C7N0.4024 (5)0.3228 (4)1.2601 (3)0.023 (2)
C8N0.4579 (7)0.3662 (5)1.2737 (4)0.041 (3)
H8N0.49760.35641.29680.049*
C9N0.4557 (7)0.4229 (6)1.2539 (4)0.043 (3)
H9N0.49220.45291.26430.051*
C10N0.4000 (6)0.4367 (5)1.2184 (3)0.028 (2)
H10N0.39930.47591.20430.033*
C11N0.3468 (6)0.3948 (4)1.2038 (3)0.026 (2)
H11N0.30920.40481.17940.032*
C12N0.3464 (6)0.3372 (4)1.2241 (3)0.025 (2)
H12N0.30880.30791.21370.029*
C13N0.3653 (6)0.2607 (5)1.3474 (3)0.029 (2)
C14N0.3746 (6)0.3136 (4)1.3719 (3)0.025 (2)
H14N0.39790.34761.35740.030*
C15N0.3501 (6)0.3182 (5)1.4180 (4)0.036 (3)
H15N0.35630.35551.43470.043*
C16N0.3180 (7)0.2704 (5)1.4389 (4)0.038 (3)
H16N0.30410.27351.47100.046*
C17N0.3046 (6)0.2170 (5)1.4149 (4)0.036 (2)
H17N0.27870.18431.42950.043*
C18N0.3293 (6)0.2115 (5)1.3696 (4)0.035 (2)
H18N0.32200.17421.35310.041*
C19N0.4986 (5)0.2233 (4)1.2934 (3)0.026 (2)
C20N0.5469 (6)0.2317 (6)1.2563 (4)0.045 (3)
H20N0.52850.25411.22940.054*
C21N0.6224 (6)0.2079 (7)1.2574 (4)0.047 (3)
H21N0.65570.21461.23200.057*
C22N0.6473 (7)0.1735 (6)1.2975 (4)0.044 (3)
H22N0.69740.15521.29850.053*
C23N0.6003 (6)0.1660 (5)1.3353 (4)0.035 (2)
H23N0.61870.14371.36230.042*
C24N0.5261 (6)0.1907 (5)1.3342 (4)0.033 (2)
H24N0.49410.18591.36050.039*
O1S0.2860 (9)0.4190 (7)0.8386 (5)0.124 (5)
H1S0.33450.42030.84560.185*
C1S0.2488 (16)0.3864 (13)0.8752 (9)0.145 (8)
H11S0.20020.38480.86860.217*
H12S0.25690.40450.90150.217*
H13S0.26700.35060.87710.217*
O2S0.2281 (15)0.5108 (13)0.7859 (6)0.232 (9)
H2S0.24530.48220.80360.348*
C2S0.257 (3)0.505 (3)0.7458 (13)0.260 (12)
H21S0.24010.53350.72760.390*
H22S0.24360.47100.73400.390*
H23S0.30600.50710.74880.390*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.0303 (3)0.0157 (3)0.0168 (3)0.0010 (2)0.0020 (2)−0.0018 (2)
I20.0202 (3)0.0338 (3)0.0161 (3)0.0116 (3)−0.0037 (2)0.0005 (2)
I30.0193 (3)0.0168 (3)0.0236 (3)0.0046 (2)−0.0036 (2)−0.0025 (2)
I40.0320 (3)0.0160 (3)0.0192 (3)0.0014 (2)0.0048 (2)−0.0020 (2)
I50.0170 (3)0.0310 (3)0.0189 (3)0.0064 (2)−0.0020 (2)0.0058 (2)
I60.0202 (3)0.0154 (3)0.0214 (3)0.0019 (2)−0.0011 (2)−0.0017 (2)
I1A0.0296 (3)0.0223 (3)0.0145 (3)−0.0053 (2)−0.0040 (2)0.0031 (2)
I2A0.0212 (3)0.0237 (3)0.0227 (3)0.0015 (2)−0.0021 (2)−0.0012 (2)
I3A0.0241 (3)0.0243 (3)0.0137 (3)0.0033 (2)−0.0057 (2)0.0007 (2)
F1A0.022 (3)0.029 (3)0.018 (2)−0.004 (2)−0.009 (2)0.001 (2)
F2A0.029 (3)0.032 (3)0.017 (2)0.002 (2)0.002 (2)0.006 (2)
F3A0.020 (3)0.036 (3)0.022 (3)−0.008 (2)−0.003 (2)0.005 (2)
C1A0.025 (5)0.020 (5)0.021 (4)−0.004 (4)−0.004 (4)0.003 (4)
C2A0.033 (5)0.014 (4)0.007 (4)−0.005 (4)−0.009 (3)−0.002 (3)
C3A0.020 (4)0.022 (5)0.019 (4)−0.001 (4)−0.004 (3)−0.003 (3)
C4A0.024 (4)0.020 (4)0.013 (4)0.004 (4)0.002 (3)−0.005 (3)
C5A0.018 (4)0.023 (5)0.019 (4)0.002 (4)−0.013 (3)−0.005 (4)
C6A0.027 (5)0.013 (4)0.022 (4)0.002 (4)−0.002 (4)0.002 (3)
I1B0.0236 (3)0.0159 (3)0.0233 (3)0.0014 (2)0.0032 (2)−0.0047 (2)
I2B0.0204 (3)0.0221 (3)0.0214 (3)0.0045 (2)−0.0033 (2)−0.0011 (2)
I3B0.0247 (3)0.0176 (3)0.0171 (3)0.0023 (2)0.0002 (2)−0.0003 (2)
F1B0.030 (3)0.023 (3)0.019 (3)0.006 (2)0.003 (2)−0.002 (2)
F2B0.028 (3)0.018 (3)0.023 (3)0.011 (2)0.001 (2)−0.002 (2)
F3B0.032 (3)0.017 (3)0.026 (3)0.011 (2)−0.001 (2)0.003 (2)
C1B0.032 (5)0.017 (4)0.016 (4)0.000 (4)0.003 (4)−0.003 (3)
C2B0.016 (4)0.015 (4)0.022 (4)0.002 (3)0.001 (3)0.000 (3)
C3B0.007 (4)0.023 (4)0.020 (4)−0.002 (3)−0.004 (3)0.002 (3)
C4B0.007 (4)0.018 (4)0.029 (5)0.003 (3)0.004 (3)−0.008 (4)
C5B0.013 (4)0.017 (4)0.012 (4)−0.001 (3)0.004 (3)0.000 (3)
C6B0.013 (4)0.014 (4)0.028 (5)0.000 (3)−0.003 (3)0.005 (3)
I1C0.0132 (2)0.0154 (3)0.0223 (3)0.0010 (2)0.0003 (2)0.0007 (2)
I2C0.0235 (3)0.0142 (3)0.0265 (3)0.0002 (2)−0.0016 (2)0.0015 (2)
I3C0.0140 (3)0.0242 (3)0.0231 (3)−0.0012 (2)−0.0030 (2)−0.0014 (2)
F1C0.016 (3)0.020 (3)0.044 (3)−0.004 (2)−0.008 (2)0.003 (2)
F2C0.017 (3)0.021 (3)0.028 (3)0.009 (2)−0.002 (2)0.003 (2)
F3C0.020 (3)0.018 (3)0.033 (3)−0.002 (2)0.000 (2)0.002 (2)
C1C0.019 (4)0.013 (4)0.020 (4)−0.002 (3)0.007 (3)0.003 (3)
C2C0.010 (4)0.015 (4)0.022 (4)−0.001 (3)−0.001 (3)0.001 (3)
C3C0.018 (4)0.022 (5)0.023 (5)0.003 (4)−0.001 (4)0.009 (4)
C4C0.020 (4)0.018 (4)0.024 (5)0.004 (4)−0.004 (4)0.004 (4)
C5C0.012 (4)0.017 (4)0.016 (4)−0.001 (3)0.003 (3)0.000 (3)
C6C0.024 (5)0.017 (4)0.020 (4)−0.002 (4)0.004 (4)−0.004 (3)
I1D0.0236 (3)0.0177 (3)0.0228 (3)0.0031 (2)0.0039 (2)−0.0027 (2)
I2D0.0191 (3)0.0272 (3)0.0224 (3)0.0016 (2)0.0007 (2)−0.0070 (2)
I3D0.0444 (4)0.0283 (3)0.0224 (3)0.0031 (3)−0.0040 (3)0.0048 (3)
F1D0.028 (3)0.021 (3)0.025 (3)0.002 (2)0.005 (2)0.000 (2)
F2D0.032 (3)0.044 (4)0.017 (3)0.006 (3)0.003 (2)0.006 (2)
F3D0.041 (3)0.023 (3)0.032 (3)0.013 (3)0.006 (3)0.005 (2)
C1D0.027 (5)0.022 (5)0.020 (4)−0.009 (4)0.001 (4)−0.003 (4)
C2D0.020 (4)0.017 (4)0.017 (4)−0.008 (4)−0.004 (3)−0.003 (3)
C3D0.019 (4)0.024 (5)0.024 (4)−0.004 (4)−0.002 (4)−0.005 (4)
C4D0.026 (5)0.035 (5)0.010 (4)−0.005 (4)−0.003 (3)0.000 (4)
C5D0.037 (6)0.023 (5)0.015 (4)0.000 (4)−0.006 (4)0.002 (4)
C6D0.027 (5)0.021 (5)0.016 (4)0.004 (4)−0.010 (4)−0.007 (3)
I1E0.0245 (3)0.0190 (3)0.0169 (3)−0.0014 (2)−0.0028 (2)0.0031 (2)
I2E0.0194 (3)0.0265 (3)0.0213 (3)−0.0018 (2)−0.0018 (2)−0.0018 (2)
I3E0.0195 (3)0.0204 (3)0.0166 (3)0.0023 (2)−0.0054 (2)0.0000 (2)
F1E0.020 (3)0.028 (3)0.018 (2)−0.001 (2)−0.009 (2)0.005 (2)
F2E0.027 (3)0.034 (3)0.016 (2)0.003 (2)−0.003 (2)0.002 (2)
F3E0.018 (3)0.027 (3)0.018 (2)−0.003 (2)−0.002 (2)0.003 (2)
C1E0.027 (5)0.020 (5)0.015 (4)−0.009 (4)−0.001 (3)0.001 (3)
C2E0.019 (4)0.021 (4)0.012 (4)0.008 (3)−0.005 (3)0.006 (3)
C3E0.025 (5)0.016 (4)0.016 (4)0.006 (4)−0.006 (3)−0.005 (3)
C4E0.028 (5)0.020 (5)0.016 (4)0.009 (4)−0.007 (4)−0.003 (3)
C5E0.028 (5)0.021 (5)0.014 (4)0.011 (4)−0.002 (4)−0.002 (3)
C6E0.016 (4)0.010 (4)0.027 (4)−0.001 (3)−0.003 (3)−0.003 (3)
I1F0.0242 (3)0.0181 (3)0.0251 (3)0.0034 (2)0.0044 (2)−0.0045 (2)
I2F0.0270 (3)0.0275 (3)0.0279 (3)0.0109 (3)−0.0051 (3)−0.0034 (3)
I3F0.0332 (3)0.0199 (3)0.0180 (3)0.0018 (2)0.0024 (2)−0.0003 (2)
F1F0.032 (3)0.034 (3)0.016 (3)0.012 (3)−0.005 (2)−0.006 (2)
F2F0.031 (3)0.017 (3)0.020 (3)0.005 (2)0.008 (2)−0.003 (2)
F3F0.036 (3)0.018 (3)0.021 (3)0.009 (2)0.000 (2)0.001 (2)
C1F0.015 (4)0.016 (4)0.027 (5)−0.004 (3)0.013 (3)−0.003 (3)
C2F0.017 (4)0.020 (4)0.021 (4)−0.003 (3)0.006 (3)−0.006 (3)
C3F0.016 (4)0.008 (4)0.024 (4)0.003 (3)0.005 (3)−0.002 (3)
C4F0.025 (5)0.014 (4)0.024 (4)−0.003 (4)0.012 (4)−0.006 (3)
C5F0.032 (5)0.011 (4)0.021 (4)−0.009 (4)0.007 (4)−0.001 (3)
C6F0.024 (5)0.022 (5)0.012 (4)−0.003 (4)0.006 (3)0.003 (3)
I1G0.0150 (3)0.0153 (3)0.0195 (3)−0.0008 (2)0.0000 (2)0.0003 (2)
I2G0.0212 (3)0.0137 (3)0.0235 (3)−0.0001 (2)0.0001 (2)−0.0009 (2)
I3G0.0160 (3)0.0248 (3)0.0274 (3)−0.0037 (2)−0.0052 (2)0.0023 (2)
F1G0.017 (3)0.020 (3)0.033 (3)−0.005 (2)−0.002 (2)0.002 (2)
F2G0.014 (2)0.024 (3)0.030 (3)0.002 (2)−0.004 (2)0.002 (2)
F3G0.019 (3)0.013 (2)0.030 (3)−0.002 (2)−0.004 (2)0.006 (2)
C1G0.010 (4)0.025 (5)0.016 (4)−0.005 (3)0.001 (3)0.000 (3)
C2G0.024 (5)0.030 (5)0.017 (4)−0.007 (4)−0.002 (4)−0.007 (4)
C3G0.021 (4)0.008 (4)0.017 (4)−0.001 (3)0.005 (3)0.004 (3)
C4G0.019 (4)0.026 (5)0.010 (4)0.002 (4)0.001 (3)0.001 (3)
C5G0.019 (4)0.023 (5)0.012 (4)−0.004 (4)0.002 (3)−0.006 (3)
C6G0.020 (4)0.017 (4)0.015 (4)−0.002 (3)0.004 (3)0.002 (3)
I1H0.0198 (3)0.0174 (3)0.0256 (3)0.0007 (2)0.0015 (2)−0.0048 (2)
I2H0.0175 (3)0.0358 (4)0.0245 (3)0.0026 (3)−0.0008 (2)−0.0078 (3)
I3H0.0485 (4)0.0378 (4)0.0357 (4)0.0079 (3)−0.0110 (3)0.0115 (3)
F1H0.025 (3)0.019 (3)0.028 (3)0.005 (2)0.000 (2)0.001 (2)
F2H0.042 (4)0.045 (4)0.021 (3)−0.004 (3)0.007 (3)0.002 (3)
F3H0.034 (3)0.029 (3)0.037 (3)0.014 (3)0.004 (3)0.004 (3)
C1H0.023 (5)0.017 (4)0.020 (4)0.006 (4)−0.007 (4)−0.001 (3)
C2H0.020 (4)0.012 (4)0.030 (5)−0.001 (3)−0.007 (4)−0.006 (3)
C3H0.025 (5)0.023 (5)0.022 (4)0.002 (4)−0.004 (4)−0.017 (4)
C4H0.035 (5)0.023 (5)0.020 (5)−0.012 (4)−0.008 (4)0.003 (4)
C5H0.030 (5)0.023 (5)0.022 (5)0.003 (4)−0.009 (4)−0.001 (4)
C6H0.024 (5)0.017 (5)0.031 (5)0.008 (4)0.002 (4)−0.005 (4)
P1I0.0177 (11)0.0133 (10)0.0134 (10)−0.0001 (8)0.0006 (8)0.0015 (8)
C1I0.033 (5)0.011 (4)0.020 (4)−0.002 (4)0.004 (4)−0.006 (3)
C2I0.030 (5)0.027 (5)0.037 (6)−0.003 (4)0.005 (4)−0.003 (4)
C3I0.058 (8)0.025 (6)0.044 (7)0.001 (5)0.016 (6)−0.009 (5)
C4I0.067 (8)0.019 (5)0.021 (5)−0.014 (5)0.014 (5)−0.003 (4)
C5I0.040 (6)0.040 (6)0.023 (5)−0.023 (5)0.011 (4)−0.009 (4)
C6I0.029 (5)0.025 (5)0.017 (4)−0.003 (4)0.011 (4)−0.002 (4)
C7I0.016 (4)0.013 (4)0.014 (4)−0.007 (3)0.007 (3)0.001 (3)
C8I0.017 (4)0.025 (5)0.021 (4)0.002 (4)−0.001 (3)0.013 (4)
C9I0.018 (5)0.038 (6)0.028 (5)0.012 (4)0.001 (4)0.012 (4)
C10I0.013 (4)0.025 (5)0.039 (6)0.007 (4)0.005 (4)0.001 (4)
C11I0.031 (5)0.027 (5)0.026 (5)0.000 (4)0.014 (4)0.005 (4)
C12I0.023 (5)0.016 (4)0.028 (5)0.009 (4)−0.002 (4)0.005 (4)
C13I0.015 (4)0.025 (5)0.023 (4)−0.011 (4)0.000 (3)0.006 (4)
C14I0.024 (5)0.032 (5)0.015 (4)−0.004 (4)−0.010 (4)0.007 (4)
C15I0.038 (6)0.057 (8)0.025 (5)0.010 (6)−0.018 (5)0.011 (5)
C16I0.031 (6)0.043 (7)0.075 (9)0.014 (5)−0.004 (6)0.022 (7)
C17I0.043 (7)0.040 (7)0.051 (7)0.024 (6)0.006 (6)0.008 (6)
C18I0.025 (5)0.048 (7)0.043 (6)0.005 (5)0.011 (5)0.005 (5)
C19I0.013 (4)0.019 (4)0.009 (4)−0.002 (3)−0.001 (3)−0.001 (3)
C20I0.015 (4)0.017 (4)0.022 (4)−0.002 (3)−0.002 (3)0.000 (3)
C21I0.013 (4)0.022 (4)0.020 (4)−0.004 (3)−0.003 (3)0.001 (3)
C22I0.022 (5)0.039 (6)0.017 (4)0.007 (4)0.000 (4)0.000 (4)
C23I0.026 (5)0.032 (6)0.028 (5)−0.012 (4)−0.006 (4)−0.005 (4)
C24I0.031 (5)0.030 (5)0.021 (5)−0.014 (4)0.001 (4)−0.003 (4)
P1J0.0199 (11)0.0157 (11)0.0160 (10)−0.0009 (9)−0.0001 (8)−0.0028 (8)
C1J0.013 (4)0.017 (4)0.021 (4)0.004 (3)0.001 (3)0.006 (3)
C2J0.028 (5)0.029 (5)0.021 (5)−0.008 (4)−0.001 (4)−0.004 (4)
C3J0.031 (5)0.055 (7)0.019 (5)−0.008 (5)0.006 (4)−0.018 (5)
C4J0.021 (5)0.097 (11)0.018 (5)−0.016 (6)−0.001 (4)0.006 (6)
C5J0.013 (4)0.042 (6)0.048 (6)−0.006 (4)−0.006 (4)0.018 (5)
C6J0.017 (4)0.019 (5)0.034 (5)0.005 (4)0.004 (4)0.008 (4)
C7J0.024 (5)0.021 (5)0.022 (4)−0.002 (4)0.001 (4)−0.007 (4)
C8J0.040 (6)0.029 (6)0.031 (5)0.012 (5)−0.003 (5)−0.007 (4)
C9J0.056 (8)0.026 (6)0.049 (7)−0.003 (5)0.007 (6)−0.012 (5)
C10J0.057 (7)0.024 (5)0.030 (5)−0.021 (5)0.013 (5)−0.014 (4)
C11J0.031 (6)0.039 (6)0.033 (6)−0.018 (5)0.006 (4)−0.004 (5)
C12J0.035 (5)0.018 (5)0.016 (4)−0.011 (4)0.001 (4)−0.003 (3)
C13J0.022 (4)0.016 (4)0.022 (4)0.010 (4)0.006 (3)0.005 (3)
C14J0.023 (5)0.016 (4)0.023 (4)−0.003 (4)0.006 (4)−0.005 (4)
C15J0.015 (4)0.018 (4)0.021 (4)0.012 (3)0.002 (3)−0.003 (3)
C16J0.022 (5)0.021 (5)0.027 (5)0.007 (4)0.005 (4)0.006 (4)
C17J0.028 (5)0.030 (5)0.014 (4)0.008 (4)0.013 (4)0.003 (4)
C18J0.026 (5)0.032 (5)0.021 (4)0.005 (4)0.004 (4)−0.005 (4)
C19J0.022 (4)0.021 (4)0.017 (4)−0.002 (4)−0.003 (3)−0.003 (3)
C20J0.036 (5)0.023 (5)0.013 (4)0.002 (4)0.003 (4)−0.002 (3)
C21J0.063 (7)0.021 (5)0.012 (4)0.011 (5)0.002 (4)0.002 (4)
C22J0.055 (7)0.023 (5)0.022 (5)0.014 (5)−0.009 (5)−0.009 (4)
C23J0.025 (5)0.020 (5)0.045 (6)0.002 (4)0.001 (4)0.001 (4)
C24J0.026 (5)0.022 (5)0.023 (5)−0.001 (4)0.003 (4)0.004 (4)
P1K0.0176 (11)0.0175 (11)0.0182 (11)−0.0015 (9)0.0006 (9)−0.0006 (8)
C1K0.017 (4)0.022 (5)0.015 (4)−0.001 (3)0.002 (3)0.004 (3)
C2K0.020 (4)0.019 (4)0.020 (4)−0.007 (4)−0.003 (3)−0.003 (3)
C3K0.027 (5)0.019 (5)0.033 (5)−0.002 (4)0.006 (4)0.007 (4)
C4K0.031 (5)0.015 (4)0.027 (5)−0.007 (4)−0.004 (4)0.004 (4)
C5K0.044 (6)0.018 (5)0.023 (5)−0.006 (4)0.007 (4)−0.009 (4)
C6K0.027 (5)0.022 (5)0.026 (5)−0.009 (4)0.005 (4)−0.003 (4)
C7K0.020 (4)0.022 (5)0.012 (4)−0.001 (4)0.005 (3)−0.008 (3)
C8K0.022 (5)0.028 (5)0.020 (4)−0.004 (4)−0.006 (4)−0.006 (4)
C9K0.020 (4)0.029 (5)0.017 (4)0.008 (4)−0.004 (3)0.001 (4)
C10K0.022 (5)0.019 (5)0.031 (5)0.011 (4)0.001 (4)0.005 (4)
C11K0.025 (5)0.016 (4)0.026 (5)−0.001 (4)−0.003 (4)−0.003 (4)
C12K0.023 (5)0.019 (4)0.026 (5)−0.002 (4)−0.013 (4)−0.002 (4)
C13K0.026 (5)0.019 (4)0.013 (4)0.003 (4)0.001 (3)−0.001 (3)
C14K0.023 (5)0.023 (5)0.024 (5)0.005 (4)−0.003 (4)−0.004 (4)
C15K0.030 (5)0.030 (5)0.022 (5)0.009 (4)0.004 (4)0.000 (4)
C16K0.041 (6)0.023 (5)0.016 (4)−0.003 (4)−0.007 (4)0.003 (4)
C17K0.026 (5)0.026 (5)0.025 (5)0.003 (4)0.002 (4)0.005 (4)
C18K0.021 (4)0.025 (5)0.021 (4)0.002 (4)−0.004 (4)−0.002 (4)
C19K0.010 (4)0.027 (5)0.017 (4)0.004 (3)0.009 (3)−0.005 (3)
C20K0.021 (4)0.019 (4)0.028 (5)−0.004 (4)−0.001 (4)−0.003 (4)
C21K0.016 (4)0.029 (5)0.034 (5)−0.004 (4)0.003 (4)0.002 (4)
C22K0.012 (4)0.027 (5)0.048 (6)0.002 (4)0.005 (4)−0.004 (5)
C23K0.030 (5)0.019 (5)0.046 (6)0.003 (4)0.002 (5)0.000 (4)
C24K0.026 (5)0.018 (5)0.041 (6)−0.010 (4)0.004 (4)−0.003 (4)
P1L0.0206 (11)0.0158 (11)0.0154 (10)−0.0026 (9)0.0016 (8)0.0015 (8)
C1L0.045 (6)0.020 (5)0.010 (4)0.000 (4)0.007 (4)0.002 (3)
C2L0.047 (6)0.021 (5)0.024 (5)0.004 (5)−0.003 (4)0.005 (4)
C3L0.063 (8)0.019 (5)0.028 (5)0.006 (5)0.009 (5)−0.001 (4)
C4L0.063 (8)0.031 (6)0.017 (5)−0.024 (5)0.016 (5)−0.009 (4)
C5L0.056 (7)0.040 (6)0.019 (5)−0.031 (6)0.014 (5)−0.018 (4)
C6L0.031 (5)0.028 (5)0.022 (5)−0.015 (4)0.010 (4)−0.007 (4)
C7L0.018 (4)0.021 (4)0.014 (4)0.000 (3)0.004 (3)−0.003 (3)
C8L0.032 (5)0.030 (5)0.020 (5)−0.001 (4)0.000 (4)0.006 (4)
C9L0.028 (5)0.035 (6)0.034 (6)0.006 (5)−0.002 (4)−0.001 (5)
C10L0.030 (6)0.040 (6)0.031 (6)−0.004 (5)0.004 (4)0.001 (5)
C11L0.020 (5)0.024 (5)0.033 (5)−0.010 (4)0.006 (4)0.006 (4)
C12L0.018 (4)0.030 (5)0.025 (5)−0.003 (4)0.005 (4)0.004 (4)
C13L0.019 (4)0.018 (4)0.019 (4)−0.003 (3)−0.001 (3)0.008 (3)
C14L0.036 (6)0.030 (5)0.023 (5)−0.004 (5)−0.002 (4)0.005 (4)
C15L0.043 (7)0.036 (7)0.049 (7)−0.001 (5)−0.007 (5)0.025 (5)
C16L0.042 (7)0.035 (7)0.076 (9)0.003 (6)−0.016 (7)0.025 (7)
C17L0.032 (6)0.029 (6)0.066 (8)0.006 (5)0.003 (6)0.012 (6)
C18L0.023 (5)0.028 (5)0.035 (5)−0.011 (4)0.005 (4)0.003 (4)
C19L0.022 (4)0.023 (5)0.015 (4)0.000 (4)0.003 (3)0.004 (3)
C20L0.028 (5)0.021 (5)0.025 (5)−0.008 (4)−0.004 (4)−0.002 (4)
C21L0.040 (6)0.019 (5)0.032 (5)−0.007 (4)0.011 (4)0.010 (4)
C22L0.017 (4)0.038 (6)0.020 (4)−0.002 (4)0.007 (4)0.004 (4)
C23L0.035 (6)0.033 (6)0.019 (5)−0.012 (5)0.003 (4)−0.004 (4)
C24L0.032 (5)0.022 (5)0.018 (4)−0.006 (4)−0.002 (4)0.004 (4)
P1M0.0212 (11)0.0208 (12)0.0242 (12)−0.0038 (9)0.0041 (9)−0.0078 (9)
C1M0.015 (4)0.034 (5)0.020 (4)−0.003 (4)0.000 (3)−0.005 (4)
C2M0.026 (5)0.034 (6)0.021 (5)−0.005 (4)0.012 (4)−0.007 (4)
C3M0.011 (4)0.055 (7)0.032 (5)−0.015 (4)0.003 (4)−0.013 (5)
C4M0.020 (5)0.064 (8)0.022 (5)0.008 (5)−0.004 (4)0.011 (5)
C5M0.017 (5)0.051 (7)0.035 (6)0.000 (5)−0.001 (4)0.017 (5)
C6M0.021 (5)0.032 (6)0.040 (6)−0.001 (4)0.003 (4)0.000 (5)
C7M0.029 (5)0.027 (5)0.029 (5)−0.012 (4)0.008 (4)−0.009 (4)
C8M0.051 (8)0.037 (7)0.058 (8)−0.013 (6)0.027 (6)−0.009 (6)
C9M0.064 (9)0.027 (6)0.080 (10)−0.005 (6)0.040 (8)−0.005 (6)
C10M0.068 (9)0.029 (7)0.062 (8)−0.017 (6)0.020 (7)−0.022 (6)
C11M0.060 (8)0.042 (7)0.047 (7)−0.025 (6)0.006 (6)−0.016 (6)
C12M0.034 (6)0.036 (6)0.040 (6)−0.013 (5)0.011 (5)−0.007 (5)
C13M0.027 (5)0.027 (5)0.023 (5)−0.010 (4)0.012 (4)−0.007 (4)
C14M0.027 (5)0.016 (4)0.015 (4)0.000 (4)−0.004 (3)0.005 (3)
C15M0.021 (5)0.017 (4)0.029 (5)0.006 (4)−0.004 (4)−0.001 (4)
C16M0.016 (4)0.034 (5)0.029 (5)0.002 (4)0.005 (4)−0.002 (4)
C17M0.035 (6)0.043 (6)0.028 (5)0.000 (5)0.010 (4)−0.014 (5)
C18M0.025 (5)0.051 (7)0.028 (5)−0.009 (5)0.006 (4)−0.019 (5)
C19M0.034 (5)0.014 (4)0.018 (4)−0.005 (4)0.001 (4)−0.001 (3)
C20M0.054 (7)0.034 (6)0.017 (5)−0.003 (5)0.015 (5)−0.009 (4)
C21M0.071 (8)0.021 (5)0.022 (5)0.004 (5)0.011 (5)0.000 (4)
C22M0.054 (7)0.025 (5)0.029 (5)0.012 (5)−0.008 (5)−0.009 (4)
C23M0.025 (5)0.038 (6)0.037 (6)0.002 (4)−0.004 (4)−0.006 (5)
C24M0.035 (6)0.020 (5)0.031 (5)−0.011 (4)0.002 (4)0.003 (4)
P1N0.0208 (12)0.0232 (12)0.0192 (11)−0.0055 (10)−0.0010 (9)0.0045 (9)
C1N0.015 (4)0.028 (5)0.021 (4)−0.003 (4)0.001 (3)−0.005 (4)
C2N0.027 (5)0.037 (6)0.029 (5)0.002 (4)0.006 (4)−0.008 (4)
C3N0.025 (5)0.033 (6)0.042 (6)−0.006 (4)−0.003 (5)−0.003 (5)
C4N0.039 (6)0.023 (5)0.023 (5)−0.008 (4)0.001 (4)0.003 (4)
C5N0.056 (7)0.022 (5)0.032 (5)0.000 (5)0.005 (5)0.004 (4)
C6N0.019 (5)0.036 (6)0.022 (5)−0.003 (4)0.005 (4)0.004 (4)
C7N0.026 (5)0.023 (5)0.021 (4)−0.004 (4)0.007 (4)0.005 (4)
C8N0.036 (6)0.040 (6)0.044 (7)−0.005 (5)−0.016 (5)0.009 (5)
C9N0.043 (7)0.040 (7)0.044 (6)−0.016 (5)−0.011 (5)0.012 (5)
C10N0.032 (5)0.028 (5)0.023 (5)−0.001 (4)0.002 (4)0.001 (4)
C11N0.028 (5)0.025 (5)0.026 (5)−0.003 (4)−0.001 (4)0.005 (4)
C12N0.025 (5)0.023 (5)0.026 (5)0.001 (4)−0.003 (4)−0.002 (4)
C13N0.033 (5)0.025 (5)0.028 (5)−0.010 (4)−0.005 (4)0.007 (4)
C14N0.031 (5)0.026 (5)0.019 (4)−0.009 (4)−0.005 (4)0.010 (4)
C15N0.047 (7)0.031 (6)0.030 (5)−0.009 (5)−0.001 (5)0.000 (4)
C16N0.050 (7)0.043 (7)0.021 (5)−0.017 (5)0.004 (5)−0.006 (4)
C17N0.032 (6)0.037 (6)0.038 (6)−0.009 (5)0.004 (5)0.004 (5)
C18N0.049 (7)0.025 (5)0.030 (5)−0.011 (5)0.003 (5)−0.008 (4)
C19N0.022 (5)0.024 (5)0.031 (5)−0.001 (4)−0.004 (4)0.002 (4)
C20N0.033 (6)0.066 (9)0.034 (6)0.017 (6)−0.005 (5)0.017 (6)
C21N0.027 (6)0.094 (11)0.021 (5)0.005 (6)0.001 (4)0.016 (6)
C22N0.037 (6)0.050 (7)0.046 (7)0.013 (6)0.006 (5)0.013 (6)
C23N0.032 (6)0.040 (6)0.032 (6)0.007 (5)0.005 (4)0.007 (5)
C24N0.028 (5)0.036 (6)0.035 (5)−0.011 (4)0.005 (4)0.007 (5)
O1S0.129 (12)0.131 (12)0.112 (11)−0.015 (10)0.021−0.001 (10)
C1S0.160 (17)0.146 (17)0.132 (16)−0.020 (15)0.052 (13)−0.002 (15)
O2S0.31 (3)0.28 (2)0.111 (13)0.07 (2)0.0700.035
C2S0.33 (3)0.30 (3)0.15 (2)0.08 (2)0.092 (17)0.061 (17)
Geometric parameters (Å, º) top
I1A—C1A2.093 (9)C1K—C6K1.390 (12)
I2A—C3A2.104 (9)C2K—C3K1.385 (13)
I3A—C5A2.099 (8)C2K—H2K0.9500
F1A—C2A1.339 (9)C3K—C4K1.414 (13)
F2A—C4A1.347 (10)C3K—H3K0.9500
F3A—C6A1.364 (10)C4K—C5K1.378 (14)
C1A—C6A1.375 (12)C4K—H4K0.9500
C1A—C2A1.410 (13)C5K—C6K1.370 (13)
C2A—C3A1.380 (12)C5K—H5K0.9500
C3A—C4A1.387 (12)C6K—H6K0.9500
C4A—C5A1.377 (12)C7K—C8K1.390 (12)
C5A—C6A1.379 (12)C7K—C12K1.399 (12)
I1B—C1B2.100 (9)C8K—C9K1.358 (13)
I2B—C3B2.090 (8)C8K—H8K0.9500
I3B—C5B2.106 (8)C9K—C10K1.373 (13)
F1B—C2B1.341 (10)C9K—H9K0.9500
F2B—C4B1.357 (9)C10K—C11K1.377 (13)
F3B—C6B1.357 (10)C10K—H10K0.9500
C1B—C2B1.376 (12)C11K—C12K1.407 (13)
C1B—C6B1.385 (12)C11K—H11K0.9500
C2B—C3B1.398 (12)C12K—H12K0.9500
C3B—C4B1.380 (12)C13K—C14K1.384 (12)
C4B—C5B1.383 (12)C13K—C18K1.395 (12)
C5B—C6B1.372 (12)C14K—C15K1.383 (12)
I1C—C1C2.131 (9)C14K—H14K0.9500
I2C—C3C2.089 (10)C15K—C16K1.368 (13)
I3C—C5C2.088 (8)C15K—H15K0.9500
F1C—C2C1.351 (9)C16K—C17K1.377 (13)
F2C—C4C1.356 (10)C16K—H16K0.9500
F3C—C6C1.326 (10)C17K—C18K1.389 (12)
C1C—C6C1.381 (12)C17K—H17K0.9500
C1C—C2C1.405 (12)C18K—H18K0.9500
C2C—C3C1.384 (12)C19K—C24K1.375 (13)
C3C—C4C1.359 (13)C19K—C20K1.411 (12)
C4C—C5C1.400 (12)C20K—C21K1.372 (13)
C5C—C6C1.387 (12)C20K—H20K0.9500
I1D—C1D2.082 (9)C21K—C22K1.385 (14)
I2D—C3D2.112 (9)C21K—H21K0.9500
I3D—C5D2.104 (9)C22K—C23K1.381 (13)
F1D—C2D1.341 (10)C22K—H22K0.9500
F2D—C4D1.338 (10)C23K—C24K1.373 (13)
F3D—C6D1.350 (10)C23K—H23K0.9500
C1D—C2D1.397 (13)C24K—H24K0.9500
C1D—C6D1.405 (13)P1L—C19L1.777 (9)
C2D—C3D1.363 (12)P1L—C7L1.784 (9)
C3D—C4D1.395 (13)P1L—C13L1.788 (9)
C4D—C5D1.369 (14)P1L—C1L1.809 (10)
C5D—C6D1.382 (13)C1L—C2L1.359 (14)
I1E—C1E2.101 (8)C1L—C6L1.407 (14)
I2E—C3E2.113 (9)C2L—C3L1.410 (14)
I3E—C5E2.112 (9)C2L—H2L0.9500
F1E—C2E1.365 (9)C3L—C4L1.364 (16)
F2E—C4E1.350 (10)C3L—H3L0.9500
F3E—C6E1.339 (10)C4L—C5L1.364 (17)
C1E—C2E1.371 (12)C4L—H4L0.9500
C1E—C6E1.393 (12)C5L—C6L1.407 (13)
C2E—C3E1.367 (12)C5L—H5L0.9500
C3E—C4E1.364 (12)C6L—H6L0.9500
C4E—C5E1.395 (13)C7L—C8L1.386 (13)
C5E—C6E1.378 (12)C7L—C12L1.400 (12)
I1F—C1F2.127 (9)C8L—C9L1.369 (14)
I2F—C3F2.088 (8)C8L—H8L0.9500
I3F—C5F2.090 (9)C9L—C10L1.395 (15)
F1F—C2F1.352 (10)C9L—H9L0.9500
F2F—C4F1.338 (10)C10L—C11L1.368 (14)
F3F—C6F1.348 (10)C10L—H10L0.9500
C1F—C6F1.377 (12)C11L—C12L1.399 (12)
C1F—C2F1.378 (13)C11L—H11L0.9500
C2F—C3F1.383 (11)C12L—H12L0.9500
C3F—C4F1.383 (12)C13L—C18L1.376 (13)
C4F—C5F1.381 (13)C13L—C14L1.398 (12)
C5F—C6F1.383 (12)C14L—C15L1.389 (14)
I1G—C1G2.117 (9)C14L—H14L0.9500
I2G—C3G2.106 (8)C15L—C16L1.375 (18)
I3G—C5G2.082 (9)C15L—H15L0.9500
F1G—C2G1.359 (10)C16L—C17L1.376 (17)
F2G—C4G1.347 (10)C16L—H16L0.9500
F3G—C6G1.357 (10)C17L—C18L1.401 (15)
C1G—C6G1.382 (11)C17L—H17L0.9500
C1G—C2G1.384 (13)C18L—H18L0.9500
C2G—C3G1.373 (13)C19L—C24L1.391 (13)
C3G—C4G1.382 (12)C19L—C20L1.403 (13)
C4G—C5G1.386 (13)C20L—C21L1.398 (13)
C5G—C6G1.397 (12)C20L—H20L0.9500
I1H—C1H2.116 (9)C21L—C22L1.373 (14)
I2H—C3H2.092 (9)C21L—H21L0.9500
I3H—C5H2.106 (9)C22L—C23L1.392 (14)
F1H—C2H1.332 (10)C22L—H22L0.9500
F2H—C4H1.344 (11)C23L—C24L1.397 (12)
F3H—C6H1.354 (10)C23L—H23L0.9500
C1H—C6H1.383 (13)C24L—H24L0.9500
C1H—C2H1.400 (12)P1M—C19M1.776 (10)
C2H—C3H1.387 (13)P1M—C13M1.787 (9)
C3H—C4H1.381 (13)P1M—C7M1.790 (10)
C4H—C5H1.385 (14)P1M—C1M1.815 (9)
C5H—C6H1.379 (13)C1M—C6M1.375 (14)
P1I—C13I1.779 (10)C1M—C2M1.377 (13)
P1I—C1I1.784 (9)C2M—C3M1.378 (13)
P1I—C19I1.798 (8)C2M—H2M0.9500
P1I—C7I1.804 (8)C3M—C4M1.358 (16)
C1I—C2I1.390 (13)C3M—H3M0.9500
C1I—C6I1.414 (13)C4M—C5M1.392 (17)
C2I—C3I1.360 (14)C4M—H4M0.9500
C2I—H2I0.9500C5M—C6M1.365 (14)
C3I—C4I1.432 (16)C5M—H5M0.9500
C3I—H3I0.9500C6M—H6M0.9500
C4I—C5I1.365 (15)C7M—C12M1.383 (14)
C4I—H4I0.9500C7M—C8M1.402 (16)
C5I—C6I1.370 (13)C8M—C9M1.390 (17)
C5I—H5I0.9500C8M—H8M0.9500
C6I—H6I0.9500C9M—C10M1.36 (2)
C7I—C12I1.363 (12)C9M—H9M0.9500
C7I—C8I1.390 (12)C10M—C11M1.389 (19)
C8I—C9I1.376 (12)C10M—H10M0.9500
C8I—H8I0.9500C11M—C12M1.383 (15)
C9I—C10I1.379 (14)C11M—H11M0.9500
C9I—H9I0.9500C12M—H12M0.9500
C10I—C11I1.352 (13)C13M—C14M1.380 (12)
C10I—H10I0.9500C13M—C18M1.411 (12)
C11I—C12I1.398 (13)C14M—C15M1.377 (13)
C11I—H11I0.9500C14M—H14M0.9500
C12I—H12I0.9500C15M—C16M1.368 (13)
C13I—C14I1.414 (12)C15M—H15M0.9500
C13I—C18I1.418 (14)C16M—C17M1.409 (14)
C14I—C15I1.395 (14)C16M—H16M0.9500
C14I—H14I0.9500C17M—C18M1.387 (14)
C15I—C16I1.395 (17)C17M—H17M0.9500
C15I—H15I0.9500C18M—H18M0.9500
C16I—C17I1.381 (17)C19M—C24M1.376 (13)
C16I—H16I0.9500C19M—C20M1.420 (13)
C17I—C18I1.370 (15)C20M—C21M1.368 (15)
C17I—H17I0.9500C20M—H20M0.9500
C18I—H18I0.9500C21M—C22M1.353 (16)
C19I—C20I1.379 (12)C21M—H21M0.9500
C19I—C24I1.408 (12)C22M—C23M1.394 (15)
C20I—C21I1.406 (12)C22M—H22M0.9500
C20I—H20I0.9500C23M—C24M1.394 (14)
C21I—C22I1.399 (13)C23M—H23M0.9500
C21I—H21I0.9500C24M—H24M0.9500
C22I—C23I1.379 (14)P1N—C19N1.764 (10)
C22I—H22I0.9500P1N—C1N1.767 (9)
C23I—C24I1.361 (13)P1N—C7N1.773 (10)
C23I—H23I0.9500P1N—C13N1.815 (10)
C24I—H24I0.9500C1N—C6N1.411 (13)
P1J—C1J1.779 (9)C1N—C2N1.415 (13)
P1J—C13J1.785 (9)C2N—C3N1.395 (14)
P1J—C19J1.792 (9)C2N—H2N0.9500
P1J—C7J1.798 (9)C3N—C4N1.331 (14)
C1J—C6J1.395 (12)C3N—H3N0.9500
C1J—C2J1.403 (13)C4N—C5N1.390 (15)
C2J—C3J1.414 (13)C4N—H4N0.9500
C2J—H2J0.9500C5N—C6N1.384 (14)
C3J—C4J1.411 (17)C5N—H5N0.9500
C3J—H3J0.9500C6N—H6N0.9500
C4J—C5J1.361 (17)C7N—C8N1.395 (14)
C4J—H4J0.9500C7N—C12N1.409 (13)
C5J—C6J1.393 (14)C8N—C9N1.367 (16)
C5J—H5J0.9500C8N—H8N0.9500
C6J—H6J0.9500C9N—C10N1.391 (14)
C7J—C12J1.390 (13)C9N—H9N0.9500
C7J—C8J1.395 (14)C10N—C11N1.352 (14)
C8J—C9J1.372 (15)C10N—H10N0.9500
C8J—H8J0.9500C11N—C12N1.392 (13)
C9J—C10J1.416 (17)C11N—H11N0.9500
C9J—H9J0.9500C12N—H12N0.9500
C10J—C11J1.342 (16)C13N—C14N1.359 (14)
C10J—H10J0.9500C13N—C18N1.410 (14)
C11J—C12J1.399 (14)C14N—C15N1.390 (14)
C11J—H11J0.9500C14N—H14N0.9500
C12J—H12J0.9500C15N—C16N1.340 (15)
C13J—C18J1.391 (12)C15N—H15N0.9500
C13J—C14J1.393 (13)C16N—C17N1.369 (15)
C14J—C15J1.410 (12)C16N—H16N0.9500
C14J—H14J0.9500C17N—C18N1.373 (14)
C15J—C16J1.397 (12)C17N—H17N0.9500
C15J—H15J0.9500C18N—H18N0.9500
C16J—C17J1.387 (13)C19N—C20N1.377 (15)
C16J—H16J0.9500C19N—C24N1.421 (13)
C17J—C18J1.388 (13)C20N—C21N1.401 (15)
C17J—H17J0.9500C20N—H20N0.9500
C18J—H18J0.9500C21N—C22N1.415 (15)
C19J—C20J1.377 (12)C21N—H21N0.9500
C19J—C24J1.398 (13)C22N—C23N1.378 (15)
C20J—C21J1.403 (13)C22N—H22N0.9500
C20J—H20J0.9500C23N—C24N1.388 (14)
C21J—C22J1.406 (15)C23N—H23N0.9500
C21J—H21J0.9500C24N—H24N0.9500
C22J—C23J1.367 (14)O1S—C1S1.43 (3)
C22J—H22J0.9500O1S—H1S0.850 (15)
C23J—C24J1.384 (13)C1S—H11S0.85 (3)
C23J—H23J0.9500C1S—H12S0.85 (3)
C24J—H24J0.9500C1S—H13S0.85 (3)
P1K—C19K1.788 (8)O2S—C2S1.26 (3)
P1K—C7K1.802 (10)O2S—H2S0.85 (2)
P1K—C13K1.805 (8)C2S—H21S0.85 (5)
P1K—C1K1.810 (9)C2S—H22S0.85 (6)
C1K—C2K1.380 (12)C2S—H23S0.85 (5)
C6A—C1A—C2A115.3 (8)C2K—C3K—H3K120.1
C6A—C1A—I1A124.8 (7)C4K—C3K—H3K120.1
C2A—C1A—I1A119.9 (6)C5K—C4K—C3K118.4 (9)
F1A—C2A—C3A118.6 (8)C5K—C4K—H4K120.8
F1A—C2A—C1A118.0 (7)C3K—C4K—H4K120.8
C3A—C2A—C1A123.4 (8)C6K—C5K—C4K122.6 (9)
C2A—C3A—C4A116.9 (8)C6K—C5K—H5K118.7
C2A—C3A—I2A120.7 (6)C4K—C5K—H5K118.7
C4A—C3A—I2A122.3 (7)C5K—C6K—C1K118.1 (9)
F2A—C4A—C5A118.3 (8)C5K—C6K—H6K121.0
F2A—C4A—C3A118.8 (8)C1K—C6K—H6K121.0
C5A—C4A—C3A122.8 (8)C8K—C7K—C12K119.8 (9)
C4A—C5A—C6A117.1 (8)C8K—C7K—P1K121.5 (7)
C4A—C5A—I3A120.7 (7)C12K—C7K—P1K118.6 (7)
C6A—C5A—I3A122.2 (7)C9K—C8K—C7K120.6 (9)
F3A—C6A—C1A116.6 (8)C9K—C8K—H8K119.7
F3A—C6A—C5A119.0 (8)C7K—C8K—H8K119.7
C1A—C6A—C5A124.3 (9)C8K—C9K—C10K120.4 (8)
C2B—C1B—C6B117.0 (8)C8K—C9K—H9K119.8
C2B—C1B—I1B122.4 (6)C10K—C9K—H9K119.8
C6B—C1B—I1B120.6 (7)C9K—C10K—C11K120.8 (9)
F1B—C2B—C1B119.4 (8)C9K—C10K—H10K119.6
F1B—C2B—C3B118.2 (8)C11K—C10K—H10K119.6
C1B—C2B—C3B122.4 (8)C10K—C11K—C12K119.6 (8)
C4B—C3B—C2B116.8 (8)C10K—C11K—H11K120.2
C4B—C3B—I2B121.5 (7)C12K—C11K—H11K120.2
C2B—C3B—I2B121.7 (6)C7K—C12K—C11K118.8 (8)
F2B—C4B—C3B118.2 (8)C7K—C12K—H12K120.6
F2B—C4B—C5B118.1 (8)C11K—C12K—H12K120.6
C3B—C4B—C5B123.7 (8)C14K—C13K—C18K120.6 (8)
C6B—C5B—C4B116.2 (8)C14K—C13K—P1K119.2 (7)
C6B—C5B—I3B122.5 (6)C18K—C13K—P1K120.2 (7)
C4B—C5B—I3B121.3 (6)C15K—C14K—C13K119.6 (8)
F3B—C6B—C5B118.0 (8)C15K—C14K—H14K120.2
F3B—C6B—C1B118.0 (8)C13K—C14K—H14K120.2
C5B—C6B—C1B124.0 (8)C16K—C15K—C14K120.9 (9)
C6C—C1C—C2C117.2 (8)C16K—C15K—H15K119.5
C6C—C1C—I1C120.6 (6)C14K—C15K—H15K119.5
C2C—C1C—I1C122.2 (6)C15K—C16K—C17K119.1 (9)
F1C—C2C—C3C118.8 (8)C15K—C16K—H16K120.4
F1C—C2C—C1C118.4 (7)C17K—C16K—H16K120.4
C3C—C2C—C1C122.8 (8)C16K—C17K—C18K121.8 (9)
C4C—C3C—C2C116.8 (9)C16K—C17K—H17K119.1
C4C—C3C—I2C120.7 (7)C18K—C17K—H17K119.1
C2C—C3C—I2C122.5 (7)C17K—C18K—C13K117.9 (8)
F2C—C4C—C3C119.6 (8)C17K—C18K—H18K121.0
F2C—C4C—C5C116.3 (8)C13K—C18K—H18K121.0
C3C—C4C—C5C124.0 (8)C24K—C19K—C20K119.0 (8)
C6C—C5C—C4C116.6 (8)C24K—C19K—P1K120.8 (7)
C6C—C5C—I3C120.1 (6)C20K—C19K—P1K120.3 (7)
C4C—C5C—I3C123.3 (6)C21K—C20K—C19K119.9 (9)
F3C—C6C—C1C118.2 (8)C21K—C20K—H20K120.0
F3C—C6C—C5C119.4 (8)C19K—C20K—H20K120.0
C1C—C6C—C5C122.4 (8)C20K—C21K—C22K120.3 (9)
C2D—C1D—C6D114.3 (8)C20K—C21K—H21K119.8
C2D—C1D—I1D120.5 (7)C22K—C21K—H21K119.8
C6D—C1D—I1D125.1 (7)C23K—C22K—C21K119.6 (9)
F1D—C2D—C3D118.4 (8)C23K—C22K—H22K120.2
F1D—C2D—C1D117.7 (8)C21K—C22K—H22K120.2
C3D—C2D—C1D123.9 (9)C24K—C23K—C22K120.4 (9)
C2D—C3D—C4D118.4 (9)C24K—C23K—H23K119.8
C2D—C3D—I2D120.3 (7)C22K—C23K—H23K119.8
C4D—C3D—I2D121.2 (7)C23K—C24K—C19K120.7 (9)
F2D—C4D—C5D119.2 (9)C23K—C24K—H24K119.6
F2D—C4D—C3D119.3 (9)C19K—C24K—H24K119.6
C5D—C4D—C3D121.5 (8)C19L—P1L—C7L106.2 (4)
C4D—C5D—C6D117.7 (9)C19L—P1L—C13L111.5 (4)
C4D—C5D—I3D120.3 (7)C7L—P1L—C13L112.4 (4)
C6D—C5D—I3D122.0 (7)C19L—P1L—C1L110.7 (4)
F3D—C6D—C5D119.1 (8)C7L—P1L—C1L108.6 (4)
F3D—C6D—C1D116.8 (8)C13L—P1L—C1L107.5 (4)
C5D—C6D—C1D124.1 (9)C2L—C1L—C6L120.0 (9)
C2E—C1E—C6E116.1 (8)C2L—C1L—P1L123.3 (8)
C2E—C1E—I1E121.8 (6)C6L—C1L—P1L116.7 (7)
C6E—C1E—I1E122.0 (7)C1L—C2L—C3L120.7 (11)
F1E—C2E—C3E117.8 (8)C1L—C2L—H2L119.7
F1E—C2E—C1E117.4 (7)C3L—C2L—H2L119.7
C3E—C2E—C1E124.6 (8)C4L—C3L—C2L119.0 (10)
C4E—C3E—C2E116.7 (9)C4L—C3L—H3L120.5
C4E—C3E—I2E122.3 (7)C2L—C3L—H3L120.5
C2E—C3E—I2E121.0 (6)C3L—C4L—C5L121.8 (10)
F2E—C4E—C3E119.2 (8)C3L—C4L—H4L119.1
F2E—C4E—C5E118.0 (7)C5L—C4L—H4L119.1
C3E—C4E—C5E122.8 (9)C4L—C5L—C6L119.8 (11)
C6E—C5E—C4E117.2 (8)C4L—C5L—H5L120.1
C6E—C5E—I3E122.0 (7)C6L—C5L—H5L120.1
C4E—C5E—I3E120.8 (6)C5L—C6L—C1L118.9 (10)
F3E—C6E—C5E119.1 (8)C5L—C6L—H6L120.6
F3E—C6E—C1E118.6 (8)C1L—C6L—H6L120.6
C5E—C6E—C1E122.4 (8)C8L—C7L—C12L119.8 (8)
C6F—C1F—C2F118.9 (8)C8L—C7L—P1L119.0 (7)
C6F—C1F—I1F119.3 (7)C12L—C7L—P1L121.1 (7)
C2F—C1F—I1F121.8 (6)C9L—C8L—C7L120.6 (9)
F1F—C2F—C1F119.3 (8)C9L—C8L—H8L119.7
F1F—C2F—C3F119.0 (8)C7L—C8L—H8L119.7
C1F—C2F—C3F121.6 (8)C8L—C9L—C10L119.8 (10)
C4F—C3F—C2F117.0 (8)C8L—C9L—H9L120.1
C4F—C3F—I2F120.8 (6)C10L—C9L—H9L120.1
C2F—C3F—I2F122.2 (7)C11L—C10L—C9L120.3 (10)
F2F—C4F—C5F117.9 (8)C11L—C10L—H10L119.9
F2F—C4F—C3F118.5 (8)C9L—C10L—H10L119.9
C5F—C4F—C3F123.6 (8)C10L—C11L—C12L120.4 (9)
C4F—C5F—C6F116.7 (8)C10L—C11L—H11L119.8
C4F—C5F—I3F120.2 (6)C12L—C11L—H11L119.8
C6F—C5F—I3F123.0 (7)C11L—C12L—C7L118.9 (9)
F3F—C6F—C1F118.9 (8)C11L—C12L—H12L120.5
F3F—C6F—C5F119.0 (8)C7L—C12L—H12L120.5
C1F—C6F—C5F122.1 (9)C18L—C13L—C14L120.4 (9)
C6G—C1G—C2G115.6 (8)C18L—C13L—P1L120.1 (7)
C6G—C1G—I1G120.8 (7)C14L—C13L—P1L119.4 (7)
C2G—C1G—I1G123.6 (6)C15L—C14L—C13L120.0 (10)
F1G—C2G—C3G118.6 (8)C15L—C14L—H14L120.0
F1G—C2G—C1G117.4 (8)C13L—C14L—H14L120.0
C3G—C2G—C1G124.1 (8)C16L—C15L—C14L119.4 (11)
C2G—C3G—C4G117.2 (8)C16L—C15L—H15L120.3
C2G—C3G—I2G121.5 (7)C14L—C15L—H15L120.3
C4G—C3G—I2G121.2 (6)C15L—C16L—C17L121.0 (11)
F2G—C4G—C3G119.5 (8)C15L—C16L—H16L119.5
F2G—C4G—C5G117.6 (8)C17L—C16L—H16L119.5
C3G—C4G—C5G122.9 (8)C16L—C17L—C18L120.1 (12)
C4G—C5G—C6G116.0 (8)C16L—C17L—H17L119.9
C4G—C5G—I3G123.4 (7)C18L—C17L—H17L119.9
C6G—C5G—I3G120.4 (6)C13L—C18L—C17L119.1 (10)
F3G—C6G—C1G117.9 (8)C13L—C18L—H18L120.4
F3G—C6G—C5G117.9 (7)C17L—C18L—H18L120.4
C1G—C6G—C5G124.2 (8)C24L—C19L—C20L119.5 (8)
C6H—C1H—C2H117.0 (8)C24L—C19L—P1L119.2 (7)
C6H—C1H—I1H123.8 (7)C20L—C19L—P1L121.2 (7)
C2H—C1H—I1H119.2 (7)C21L—C20L—C19L119.2 (9)
F1H—C2H—C3H119.1 (8)C21L—C20L—H20L120.4
F1H—C2H—C1H118.4 (8)C19L—C20L—H20L120.4
C3H—C2H—C1H122.5 (9)C22L—C21L—C20L120.5 (9)
C4H—C3H—C2H117.6 (9)C22L—C21L—H21L119.7
C4H—C3H—I2H123.3 (7)C20L—C21L—H21L119.7
C2H—C3H—I2H119.0 (7)C21L—C22L—C23L121.1 (9)
F2H—C4H—C3H118.5 (9)C21L—C22L—H22L119.5
F2H—C4H—C5H119.4 (9)C23L—C22L—H22L119.5
C3H—C4H—C5H122.1 (9)C22L—C23L—C24L118.6 (9)
C6H—C5H—C4H118.4 (9)C22L—C23L—H23L120.7
C6H—C5H—I3H122.1 (7)C24L—C23L—H23L120.7
C4H—C5H—I3H119.5 (7)C19L—C24L—C23L121.1 (9)
F3H—C6H—C5H118.6 (8)C19L—C24L—H24L119.5
F3H—C6H—C1H119.0 (8)C23L—C24L—H24L119.5
C5H—C6H—C1H122.4 (9)C19M—P1M—C13M110.5 (5)
C13I—P1I—C1I107.9 (4)C19M—P1M—C7M109.5 (5)
C13I—P1I—C19I110.4 (4)C13M—P1M—C7M108.5 (5)
C1I—P1I—C19I110.3 (4)C19M—P1M—C1M106.8 (4)
C13I—P1I—C7I111.4 (4)C13M—P1M—C1M109.9 (4)
C1I—P1I—C7I109.7 (4)C7M—P1M—C1M111.6 (5)
C19I—P1I—C7I107.1 (4)C6M—C1M—C2M120.2 (9)
C2I—C1I—C6I119.7 (8)C6M—C1M—P1M122.2 (8)
C2I—C1I—P1I122.8 (8)C2M—C1M—P1M117.3 (8)
C6I—C1I—P1I117.4 (7)C1M—C2M—C3M119.9 (10)
C3I—C2I—C1I120.9 (10)C1M—C2M—H2M120.0
C3I—C2I—H2I119.6C3M—C2M—H2M120.0
C1I—C2I—H2I119.6C4M—C3M—C2M120.1 (11)
C2I—C3I—C4I119.3 (10)C4M—C3M—H3M119.9
C2I—C3I—H3I120.3C2M—C3M—H3M119.9
C4I—C3I—H3I120.3C3M—C4M—C5M119.8 (9)
C5I—C4I—C3I119.2 (9)C3M—C4M—H4M120.1
C5I—C4I—H4I120.4C5M—C4M—H4M120.1
C3I—C4I—H4I120.4C6M—C5M—C4M120.4 (10)
C4I—C5I—C6I122.0 (10)C6M—C5M—H5M119.8
C4I—C5I—H5I119.0C4M—C5M—H5M119.8
C6I—C5I—H5I119.0C5M—C6M—C1M119.5 (10)
C5I—C6I—C1I118.8 (9)C5M—C6M—H6M120.3
C5I—C6I—H6I120.6C1M—C6M—H6M120.3
C1I—C6I—H6I120.6C12M—C7M—C8M118.5 (10)
C12I—C7I—C8I121.2 (8)C12M—C7M—P1M122.4 (9)
C12I—C7I—P1I122.2 (7)C8M—C7M—P1M119.1 (8)
C8I—C7I—P1I116.5 (6)C9M—C8M—C7M119.5 (13)
C9I—C8I—C7I119.3 (8)C9M—C8M—H8M120.2
C9I—C8I—H8I120.3C7M—C8M—H8M120.2
C7I—C8I—H8I120.3C10M—C9M—C8M121.1 (13)
C8I—C9I—C10I119.8 (9)C10M—C9M—H9M119.4
C8I—C9I—H9I120.1C8M—C9M—H9M119.4
C10I—C9I—H9I120.1C9M—C10M—C11M120.1 (11)
C11I—C10I—C9I120.2 (9)C9M—C10M—H10M119.9
C11I—C10I—H10I119.9C11M—C10M—H10M119.9
C9I—C10I—H10I119.9C12M—C11M—C10M119.2 (12)
C10I—C11I—C12I121.3 (9)C12M—C11M—H11M120.4
C10I—C11I—H11I119.3C10M—C11M—H11M120.4
C12I—C11I—H11I119.3C7M—C12M—C11M121.5 (12)
C7I—C12I—C11I118.1 (8)C7M—C12M—H12M119.2
C7I—C12I—H12I120.9C11M—C12M—H12M119.2
C11I—C12I—H12I120.9C14M—C13M—C18M120.8 (9)
C14I—C13I—C18I119.0 (9)C14M—C13M—P1M121.7 (7)
C14I—C13I—P1I118.9 (7)C18M—C13M—P1M117.3 (7)
C18I—C13I—P1I122.0 (7)C15M—C14M—C13M119.5 (8)
C15I—C14I—C13I119.8 (10)C15M—C14M—H14M120.2
C15I—C14I—H14I120.1C13M—C14M—H14M120.2
C13I—C14I—H14I120.1C16M—C15M—C14M121.3 (9)
C16I—C15I—C14I118.6 (10)C16M—C15M—H15M119.4
C16I—C15I—H15I120.7C14M—C15M—H15M119.4
C14I—C15I—H15I120.7C15M—C16M—C17M119.7 (9)
C17I—C16I—C15I122.6 (10)C15M—C16M—H16M120.1
C17I—C16I—H16I118.7C17M—C16M—H16M120.1
C15I—C16I—H16I118.7C18M—C17M—C16M120.0 (9)
C18I—C17I—C16I118.9 (11)C18M—C17M—H17M120.0
C18I—C17I—H17I120.5C16M—C17M—H17M120.0
C16I—C17I—H17I120.5C17M—C18M—C13M118.6 (9)
C17I—C18I—C13I120.9 (11)C17M—C18M—H18M120.7
C17I—C18I—H18I119.5C13M—C18M—H18M120.7
C13I—C18I—H18I119.5C24M—C19M—C20M118.3 (9)
C20I—C19I—C24I121.3 (8)C24M—C19M—P1M119.6 (7)
C20I—C19I—P1I121.0 (6)C20M—C19M—P1M122.0 (8)
C24I—C19I—P1I117.6 (7)C21M—C20M—C19M118.5 (10)
C19I—C20I—C21I118.6 (8)C21M—C20M—H20M120.7
C19I—C20I—H20I120.7C19M—C20M—H20M120.7
C21I—C20I—H20I120.7C22M—C21M—C20M123.1 (10)
C22I—C21I—C20I120.0 (8)C22M—C21M—H21M118.5
C22I—C21I—H21I120.0C20M—C21M—H21M118.5
C20I—C21I—H21I120.0C21M—C22M—C23M119.7 (10)
C23I—C22I—C21I119.7 (9)C21M—C22M—H22M120.1
C23I—C22I—H22I120.2C23M—C22M—H22M120.1
C21I—C22I—H22I120.2C22M—C23M—C24M118.3 (10)
C24I—C23I—C22I121.4 (9)C22M—C23M—H23M120.9
C24I—C23I—H23I119.3C24M—C23M—H23M120.9
C22I—C23I—H23I119.3C19M—C24M—C23M122.1 (9)
C23I—C24I—C19I119.0 (9)C19M—C24M—H24M119.0
C23I—C24I—H24I120.5C23M—C24M—H24M119.0
C19I—C24I—H24I120.5C19N—P1N—C1N110.8 (5)
C1J—P1J—C13J111.3 (4)C19N—P1N—C7N109.0 (5)
C1J—P1J—C19J107.9 (4)C1N—P1N—C7N110.1 (5)
C13J—P1J—C19J109.5 (4)C19N—P1N—C13N110.0 (5)
C1J—P1J—C7J110.3 (4)C1N—P1N—C13N108.3 (4)
C13J—P1J—C7J108.2 (4)C7N—P1N—C13N108.6 (5)
C19J—P1J—C7J109.7 (4)C6N—C1N—C2N118.0 (9)
C6J—C1J—C2J122.4 (8)C6N—C1N—P1N121.9 (7)
C6J—C1J—P1J120.6 (7)C2N—C1N—P1N119.9 (7)
C2J—C1J—P1J117.0 (7)C3N—C2N—C1N118.9 (9)
C1J—C2J—C3J118.2 (9)C3N—C2N—H2N120.6
C1J—C2J—H2J120.9C1N—C2N—H2N120.6
C3J—C2J—H2J120.9C4N—C3N—C2N122.2 (10)
C4J—C3J—C2J118.5 (10)C4N—C3N—H3N118.9
C4J—C3J—H3J120.8C2N—C3N—H3N118.9
C2J—C3J—H3J120.8C3N—C4N—C5N120.6 (10)
C5J—C4J—C3J121.6 (9)C3N—C4N—H4N119.7
C5J—C4J—H4J119.2C5N—C4N—H4N119.7
C3J—C4J—H4J119.2C6N—C5N—C4N119.7 (10)
C4J—C5J—C6J121.1 (10)C6N—C5N—H5N120.2
C4J—C5J—H5J119.4C4N—C5N—H5N120.2
C6J—C5J—H5J119.4C5N—C6N—C1N120.6 (9)
C5J—C6J—C1J118.0 (10)C5N—C6N—H6N119.7
C5J—C6J—H6J121.0C1N—C6N—H6N119.7
C1J—C6J—H6J121.0C8N—C7N—C12N119.0 (9)
C12J—C7J—C8J120.1 (9)C8N—C7N—P1N119.8 (8)
C12J—C7J—P1J121.1 (7)C12N—C7N—P1N121.2 (7)
C8J—C7J—P1J118.8 (7)C9N—C8N—C7N120.4 (10)
C9J—C8J—C7J120.5 (11)C9N—C8N—H8N119.8
C9J—C8J—H8J119.8C7N—C8N—H8N119.8
C7J—C8J—H8J119.8C8N—C9N—C10N120.0 (10)
C8J—C9J—C10J118.1 (11)C8N—C9N—H9N120.0
C8J—C9J—H9J121.0C10N—C9N—H9N120.0
C10J—C9J—H9J121.0C11N—C10N—C9N120.6 (10)
C11J—C10J—C9J122.3 (10)C11N—C10N—H10N119.7
C11J—C10J—H10J118.8C9N—C10N—H10N119.7
C9J—C10J—H10J118.8C10N—C11N—C12N120.8 (9)
C10J—C11J—C12J119.5 (10)C10N—C11N—H11N119.6
C10J—C11J—H11J120.3C12N—C11N—H11N119.6
C12J—C11J—H11J120.3C11N—C12N—C7N119.2 (9)
C7J—C12J—C11J119.5 (10)C11N—C12N—H12N120.4
C7J—C12J—H12J120.2C7N—C12N—H12N120.4
C11J—C12J—H12J120.2C14N—C13N—C18N118.4 (9)
C18J—C13J—C14J120.7 (8)C14N—C13N—P1N121.8 (7)
C18J—C13J—P1J118.9 (7)C18N—C13N—P1N119.8 (8)
C14J—C13J—P1J120.2 (7)C13N—C14N—C15N120.4 (9)
C13J—C14J—C15J119.8 (8)C13N—C14N—H14N119.8
C13J—C14J—H14J120.1C15N—C14N—H14N119.8
C15J—C14J—H14J120.1C16N—C15N—C14N120.2 (10)
C16J—C15J—C14J118.7 (8)C16N—C15N—H15N119.9
C16J—C15J—H15J120.7C14N—C15N—H15N119.9
C14J—C15J—H15J120.7C15N—C16N—C17N121.3 (10)
C17J—C16J—C15J121.0 (9)C15N—C16N—H16N119.3
C17J—C16J—H16J119.5C17N—C16N—H16N119.3
C15J—C16J—H16J119.5C16N—C17N—C18N119.0 (10)
C16J—C17J—C18J120.1 (8)C16N—C17N—H17N120.5
C16J—C17J—H17J119.9C18N—C17N—H17N120.5
C18J—C17J—H17J119.9C17N—C18N—C13N120.5 (10)
C17J—C18J—C13J119.7 (9)C17N—C18N—H18N119.8
C17J—C18J—H18J120.2C13N—C18N—H18N119.8
C13J—C18J—H18J120.2C20N—C19N—C24N119.6 (9)
C20J—C19J—C24J120.8 (9)C20N—C19N—P1N119.5 (8)
C20J—C19J—P1J121.1 (7)C24N—C19N—P1N120.9 (8)
C24J—C19J—P1J118.1 (7)C19N—C20N—C21N121.6 (10)
C19J—C20J—C21J119.8 (9)C19N—C20N—H20N119.2
C19J—C20J—H20J120.1C21N—C20N—H20N119.2
C21J—C20J—H20J120.1C20N—C21N—C22N117.8 (10)
C20J—C21J—C22J118.4 (9)C20N—C21N—H21N121.1
C20J—C21J—H21J120.8C22N—C21N—H21N121.1
C22J—C21J—H21J120.8C23N—C22N—C21N121.1 (11)
C23J—C22J—C21J121.3 (9)C23N—C22N—H22N119.5
C23J—C22J—H22J119.3C21N—C22N—H22N119.5
C21J—C22J—H22J119.3C22N—C23N—C24N120.5 (10)
C22J—C23J—C24J120.0 (10)C22N—C23N—H23N119.7
C22J—C23J—H23J120.0C24N—C23N—H23N119.7
C24J—C23J—H23J120.0C23N—C24N—C19N119.3 (9)
C23J—C24J—C19J119.6 (9)C23N—C24N—H24N120.3
C23J—C24J—H24J120.2C19N—C24N—H24N120.3
C19J—C24J—H24J120.2C1S—O1S—H1S108.6 (18)
C19K—P1K—C7K111.8 (4)O1S—C1S—H11S109 (3)
C19K—P1K—C13K110.1 (4)O1S—C1S—H12S109 (3)
C7K—P1K—C13K107.6 (4)H11S—C1S—H12S109 (3)
C19K—P1K—C1K108.2 (4)O1S—C1S—H13S109 (2)
C7K—P1K—C1K107.7 (4)H11S—C1S—H13S109 (3)
C13K—P1K—C1K111.4 (4)H12S—C1S—H13S110 (3)
C2K—C1K—C6K121.5 (8)C2S—O2S—H2S108 (3)
C2K—C1K—P1K119.3 (7)O2S—C2S—H21S109 (4)
C6K—C1K—P1K119.1 (7)O2S—C2S—H22S110 (4)
C1K—C2K—C3K119.5 (8)H21S—C2S—H22S110 (5)
C1K—C2K—H2K120.2O2S—C2S—H23S109 (4)
C3K—C2K—H2K120.2H21S—C2S—H23S109 (5)
C2K—C3K—C4K119.8 (9)H22S—C2S—H23S109 (5)
C6A—C1A—C2A—F1A177.4 (8)C19J—P1J—C7J—C12J15.9 (9)
I1A—C1A—C2A—F1A−4.1 (11)C1J—P1J—C7J—C8J75.6 (9)
C6A—C1A—C2A—C3A−1.2 (14)C13J—P1J—C7J—C8J−46.3 (9)
I1A—C1A—C2A—C3A177.4 (7)C19J—P1J—C7J—C8J−165.7 (8)
F1A—C2A—C3A—C4A−178.9 (8)C12J—C7J—C8J—C9J0.2 (16)
C1A—C2A—C3A—C4A−0.4 (14)P1J—C7J—C8J—C9J−178.2 (9)
F1A—C2A—C3A—I2A4.0 (11)C7J—C8J—C9J—C10J1.6 (17)
C1A—C2A—C3A—I2A−177.5 (7)C8J—C9J—C10J—C11J−2.0 (17)
C2A—C3A—C4A—F2A179.7 (8)C9J—C10J—C11J—C12J0.5 (16)
I2A—C3A—C4A—F2A−3.2 (12)C8J—C7J—C12J—C11J−1.7 (14)
C2A—C3A—C4A—C5A3.0 (14)P1J—C7J—C12J—C11J176.7 (7)
I2A—C3A—C4A—C5A−179.9 (7)C10J—C11J—C12J—C7J1.4 (15)
F2A—C4A—C5A—C6A179.4 (8)C1J—P1J—C13J—C18J−165.5 (7)
C3A—C4A—C5A—C6A−3.9 (14)C19J—P1J—C13J—C18J75.3 (8)
F2A—C4A—C5A—I3A−0.7 (12)C7J—P1J—C13J—C18J−44.2 (9)
C3A—C4A—C5A—I3A176.0 (7)C1J—P1J—C13J—C14J19.2 (9)
C2A—C1A—C6A—F3A178.6 (8)C19J—P1J—C13J—C14J−100.0 (8)
I1A—C1A—C6A—F3A0.1 (12)C7J—P1J—C13J—C14J140.5 (7)
C2A—C1A—C6A—C5A0.2 (14)C18J—C13J—C14J—C15J0.0 (13)
I1A—C1A—C6A—C5A−178.2 (7)P1J—C13J—C14J—C15J175.2 (7)
C4A—C5A—C6A—F3A−176.1 (8)C13J—C14J—C15J—C16J−0.7 (13)
I3A—C5A—C6A—F3A4.1 (12)C14J—C15J—C16J—C17J0.2 (13)
C4A—C5A—C6A—C1A2.2 (14)C15J—C16J—C17J—C18J1.0 (14)
I3A—C5A—C6A—C1A−177.7 (7)C16J—C17J—C18J—C13J−1.7 (14)
C6B—C1B—C2B—F1B−177.5 (8)C14J—C13J—C18J—C17J1.2 (14)
I1B—C1B—C2B—F1B0.9 (12)P1J—C13J—C18J—C17J−174.1 (7)
C6B—C1B—C2B—C3B3.3 (14)C1J—P1J—C19J—C20J−135.8 (7)
I1B—C1B—C2B—C3B−178.3 (7)C13J—P1J—C19J—C20J−14.5 (9)
F1B—C2B—C3B—C4B177.8 (7)C7J—P1J—C19J—C20J104.0 (8)
C1B—C2B—C3B—C4B−3.1 (13)C1J—P1J—C19J—C24J43.7 (8)
F1B—C2B—C3B—I2B−4.2 (11)C13J—P1J—C19J—C24J165.0 (7)
C1B—C2B—C3B—I2B175.0 (7)C7J—P1J—C19J—C24J−76.4 (8)
C2B—C3B—C4B—F2B−178.2 (7)C24J—C19J—C20J—C21J1.7 (14)
I2B—C3B—C4B—F2B3.8 (11)P1J—C19J—C20J—C21J−178.8 (7)
C2B—C3B—C4B—C5B0.7 (13)C19J—C20J—C21J—C22J1.0 (14)
I2B—C3B—C4B—C5B−177.3 (6)C20J—C21J—C22J—C23J−3.4 (15)
F2B—C4B—C5B—C6B−180.0 (7)C21J—C22J—C23J—C24J3.0 (15)
C3B—C4B—C5B—C6B1.1 (13)C22J—C23J—C24J—C19J−0.3 (15)
F2B—C4B—C5B—I3B0.8 (11)C20J—C19J—C24J—C23J−2.0 (14)
C3B—C4B—C5B—I3B−178.1 (6)P1J—C19J—C24J—C23J178.4 (7)
C4B—C5B—C6B—F3B179.5 (7)C19K—P1K—C1K—C2K−151.0 (7)
I3B—C5B—C6B—F3B−1.2 (11)C7K—P1K—C1K—C2K87.9 (8)
C4B—C5B—C6B—C1B−0.9 (13)C13K—P1K—C1K—C2K−29.9 (9)
I3B—C5B—C6B—C1B178.4 (7)C19K—P1K—C1K—C6K30.7 (9)
C2B—C1B—C6B—F3B178.4 (8)C7K—P1K—C1K—C6K−90.4 (8)
I1B—C1B—C6B—F3B−0.1 (11)C13K—P1K—C1K—C6K151.8 (7)
C2B—C1B—C6B—C5B−1.3 (14)C6K—C1K—C2K—C3K2.8 (14)
I1B—C1B—C6B—C5B−179.7 (7)P1K—C1K—C2K—C3K−175.5 (7)
C6C—C1C—C2C—F1C−179.0 (7)C1K—C2K—C3K—C4K−1.0 (13)
I1C—C1C—C2C—F1C0.9 (11)C2K—C3K—C4K—C5K−1.4 (14)
C6C—C1C—C2C—C3C1.8 (13)C3K—C4K—C5K—C6K2.2 (15)
I1C—C1C—C2C—C3C−178.3 (7)C4K—C5K—C6K—C1K−0.6 (15)
F1C—C2C—C3C—C4C178.9 (8)C2K—C1K—C6K—C5K−2.0 (14)
C1C—C2C—C3C—C4C−1.9 (13)P1K—C1K—C6K—C5K176.3 (7)
F1C—C2C—C3C—I2C−2.6 (11)C19K—P1K—C7K—C8K−94.3 (8)
C1C—C2C—C3C—I2C176.6 (7)C13K—P1K—C7K—C8K144.6 (7)
C2C—C3C—C4C—F2C179.2 (8)C1K—P1K—C7K—C8K24.4 (8)
I2C—C3C—C4C—F2C0.7 (12)C19K—P1K—C7K—C12K82.3 (8)
C2C—C3C—C4C—C5C2.8 (14)C13K—P1K—C7K—C12K−38.8 (8)
I2C—C3C—C4C—C5C−175.7 (7)C1K—P1K—C7K—C12K−159.0 (7)
F2C—C4C—C5C—C6C179.9 (7)C12K—C7K—C8K—C9K−0.3 (14)
C3C—C4C—C5C—C6C−3.6 (14)P1K—C7K—C8K—C9K176.3 (7)
F2C—C4C—C5C—I3C1.4 (11)C7K—C8K—C9K—C10K−1.3 (14)
C3C—C4C—C5C—I3C177.9 (7)C8K—C9K—C10K—C11K3.2 (14)
C2C—C1C—C6C—F3C178.8 (8)C9K—C10K—C11K—C12K−3.5 (14)
I1C—C1C—C6C—F3C−1.1 (11)C8K—C7K—C12K—C11K0.0 (14)
C2C—C1C—C6C—C5C−2.7 (13)P1K—C7K—C12K—C11K−176.7 (7)
I1C—C1C—C6C—C5C177.4 (6)C10K—C11K—C12K—C7K1.9 (14)
C4C—C5C—C6C—F3C−178.0 (8)C19K—P1K—C13K—C14K−160.9 (7)
I3C—C5C—C6C—F3C0.5 (11)C7K—P1K—C13K—C14K−38.8 (9)
C4C—C5C—C6C—C1C3.5 (13)C1K—P1K—C13K—C14K79.1 (8)
I3C—C5C—C6C—C1C−178.0 (6)C19K—P1K—C13K—C18K20.2 (9)
C6D—C1D—C2D—F1D179.3 (7)C7K—P1K—C13K—C18K142.3 (7)
I1D—C1D—C2D—F1D−3.3 (11)C1K—P1K—C13K—C18K−99.8 (8)
C6D—C1D—C2D—C3D0.6 (13)C18K—C13K—C14K—C15K1.6 (14)
I1D—C1D—C2D—C3D178.1 (7)P1K—C13K—C14K—C15K−177.3 (8)
F1D—C2D—C3D—C4D−179.7 (7)C13K—C14K—C15K—C16K0.2 (15)
C1D—C2D—C3D—C4D−1.0 (13)C14K—C15K—C16K—C17K−2.0 (15)
F1D—C2D—C3D—I2D−4.2 (11)C15K—C16K—C17K—C18K2.2 (15)
C1D—C2D—C3D—I2D174.4 (7)C16K—C17K—C18K—C13K−0.5 (14)
C2D—C3D—C4D—F2D−179.3 (8)C14K—C13K—C18K—C17K−1.4 (14)
I2D—C3D—C4D—F2D5.2 (12)P1K—C13K—C18K—C17K177.4 (7)
C2D—C3D—C4D—C5D−0.1 (14)C7K—P1K—C19K—C24K163.3 (7)
I2D—C3D—C4D—C5D−175.5 (7)C13K—P1K—C19K—C24K−77.1 (9)
F2D—C4D—C5D—C6D−179.2 (8)C1K—P1K—C19K—C24K44.8 (9)
C3D—C4D—C5D—C6D1.5 (14)C7K—P1K—C19K—C20K−18.5 (8)
F2D—C4D—C5D—I3D−0.2 (12)C13K—P1K—C19K—C20K101.1 (8)
C3D—C4D—C5D—I3D−179.4 (7)C1K—P1K—C19K—C20K−137.0 (7)
C4D—C5D—C6D—F3D178.1 (8)C24K—C19K—C20K—C21K1.5 (14)
I3D—C5D—C6D—F3D−0.9 (12)P1K—C19K—C20K—C21K−176.7 (7)
C4D—C5D—C6D—C1D−2.0 (14)C19K—C20K—C21K—C22K−1.4 (15)
I3D—C5D—C6D—C1D178.9 (7)C20K—C21K—C22K—C23K−0.5 (16)
C2D—C1D—C6D—F3D−179.2 (7)C21K—C22K—C23K—C24K2.2 (16)
I1D—C1D—C6D—F3D3.5 (12)C22K—C23K—C24K—C19K−2.0 (16)
C2D—C1D—C6D—C5D1.0 (13)C20K—C19K—C24K—C23K0.1 (14)
I1D—C1D—C6D—C5D−176.4 (7)P1K—C19K—C24K—C23K178.3 (8)
C6E—C1E—C2E—F1E−179.4 (8)C19L—P1L—C1L—C2L91.8 (9)
I1E—C1E—C2E—F1E−2.7 (12)C7L—P1L—C1L—C2L−24.5 (9)
C6E—C1E—C2E—C3E4.6 (14)C13L—P1L—C1L—C2L−146.3 (8)
I1E—C1E—C2E—C3E−178.7 (7)C19L—P1L—C1L—C6L−87.3 (8)
F1E—C2E—C3E—C4E177.7 (8)C7L—P1L—C1L—C6L156.5 (7)
C1E—C2E—C3E—C4E−6.3 (14)C13L—P1L—C1L—C6L34.7 (8)
F1E—C2E—C3E—I2E−2.2 (11)C6L—C1L—C2L—C3L−1.4 (14)
C1E—C2E—C3E—I2E173.8 (7)P1L—C1L—C2L—C3L179.6 (7)
C2E—C3E—C4E—F2E−177.1 (8)C1L—C2L—C3L—C4L0.8 (15)
I2E—C3E—C4E—F2E2.7 (12)C2L—C3L—C4L—C5L0.0 (15)
C2E—C3E—C4E—C5E3.6 (14)C3L—C4L—C5L—C6L−0.4 (15)
I2E—C3E—C4E—C5E−176.5 (7)C4L—C5L—C6L—C1L−0.2 (14)
F2E—C4E—C5E—C6E−178.8 (8)C2L—C1L—C6L—C5L1.0 (14)
C3E—C4E—C5E—C6E0.5 (14)P1L—C1L—C6L—C5L−179.9 (7)
F2E—C4E—C5E—I3E0.0 (11)C19L—P1L—C7L—C8L−45.8 (8)
C3E—C4E—C5E—I3E179.3 (7)C13L—P1L—C7L—C8L−168.0 (7)
C4E—C5E—C6E—F3E178.4 (8)C1L—P1L—C7L—C8L73.3 (8)
I3E—C5E—C6E—F3E−0.4 (11)C19L—P1L—C7L—C12L137.3 (8)
C4E—C5E—C6E—C1E−2.4 (13)C13L—P1L—C7L—C12L15.2 (9)
I3E—C5E—C6E—C1E178.8 (7)C1L—P1L—C7L—C12L−103.6 (8)
C2E—C1E—C6E—F3E179.3 (8)C12L—C7L—C8L—C9L3.0 (14)
I1E—C1E—C6E—F3E2.6 (11)P1L—C7L—C8L—C9L−173.9 (8)
C2E—C1E—C6E—C5E0.0 (13)C7L—C8L—C9L—C10L−1.8 (16)
I1E—C1E—C6E—C5E−176.7 (7)C8L—C9L—C10L—C11L−2.0 (16)
C6F—C1F—C2F—F1F178.7 (8)C9L—C10L—C11L—C12L4.6 (16)
I1F—C1F—C2F—F1F−3.3 (11)C10L—C11L—C12L—C7L−3.3 (15)
C6F—C1F—C2F—C3F−1.5 (13)C8L—C7L—C12L—C11L−0.5 (14)
I1F—C1F—C2F—C3F176.5 (6)P1L—C7L—C12L—C11L176.3 (7)
F1F—C2F—C3F—C4F−177.3 (8)C19L—P1L—C13L—C18L−4.3 (9)
C1F—C2F—C3F—C4F2.9 (13)C7L—P1L—C13L—C18L114.8 (8)
F1F—C2F—C3F—I2F3.8 (11)C1L—P1L—C13L—C18L−125.8 (8)
C1F—C2F—C3F—I2F−176.0 (6)C19L—P1L—C13L—C14L174.2 (7)
C2F—C3F—C4F—F2F179.5 (8)C7L—P1L—C13L—C14L−66.8 (8)
I2F—C3F—C4F—F2F−1.5 (11)C1L—P1L—C13L—C14L52.7 (9)
C2F—C3F—C4F—C5F−2.5 (13)C18L—C13L—C14L—C15L0.1 (15)
I2F—C3F—C4F—C5F176.5 (7)P1L—C13L—C14L—C15L−178.3 (8)
F2F—C4F—C5F—C6F178.5 (8)C13L—C14L—C15L—C16L−0.6 (17)
C3F—C4F—C5F—C6F0.5 (14)C14L—C15L—C16L—C17L1.4 (18)
F2F—C4F—C5F—I3F1.2 (11)C15L—C16L—C17L—C18L−1.6 (19)
C3F—C4F—C5F—I3F−176.8 (7)C14L—C13L—C18L—C17L−0.4 (14)
C2F—C1F—C6F—F3F−179.2 (8)P1L—C13L—C18L—C17L178.1 (8)
I1F—C1F—C6F—F3F2.8 (11)C16L—C17L—C18L—C13L1.1 (16)
C2F—C1F—C6F—C5F−0.6 (13)C7L—P1L—C19L—C24L−53.0 (9)
I1F—C1F—C6F—C5F−178.7 (7)C13L—P1L—C19L—C24L69.7 (9)
C4F—C5F—C6F—F3F179.6 (8)C1L—P1L—C19L—C24L−170.7 (8)
I3F—C5F—C6F—F3F−3.1 (12)C7L—P1L—C19L—C20L124.2 (8)
C4F—C5F—C6F—C1F1.0 (13)C13L—P1L—C19L—C20L−113.2 (8)
I3F—C5F—C6F—C1F178.3 (7)C1L—P1L—C19L—C20L6.4 (9)
C6G—C1G—C2G—F1G178.6 (7)C24L—C19L—C20L—C21L1.6 (14)
I1G—C1G—C2G—F1G0.1 (12)P1L—C19L—C20L—C21L−175.6 (8)
C6G—C1G—C2G—C3G−1.7 (13)C19L—C20L—C21L—C22L−2.8 (15)
I1G—C1G—C2G—C3G179.9 (6)C20L—C21L—C22L—C23L1.9 (16)
F1G—C2G—C3G—C4G−178.6 (7)C21L—C22L—C23L—C24L0.2 (15)
C1G—C2G—C3G—C4G1.6 (13)C20L—C19L—C24L—C23L0.5 (15)
F1G—C2G—C3G—I2G4.1 (11)P1L—C19L—C24L—C23L177.7 (8)
C1G—C2G—C3G—I2G−175.7 (7)C22L—C23L—C24L—C19L−1.4 (15)
C2G—C3G—C4G—F2G178.9 (7)C19M—P1M—C1M—C6M139.2 (8)
I2G—C3G—C4G—F2G−3.8 (11)C13M—P1M—C1M—C6M−100.9 (8)
C2G—C3G—C4G—C5G−1.7 (13)C7M—P1M—C1M—C6M19.6 (9)
I2G—C3G—C4G—C5G175.6 (6)C19M—P1M—C1M—C2M−46.9 (8)
F2G—C4G—C5G—C6G−178.7 (7)C13M—P1M—C1M—C2M73.0 (9)
C3G—C4G—C5G—C6G1.9 (12)C7M—P1M—C1M—C2M−166.5 (7)
F2G—C4G—C5G—I3G−3.8 (11)C6M—C1M—C2M—C3M−1.6 (14)
C3G—C4G—C5G—I3G176.8 (6)P1M—C1M—C2M—C3M−175.6 (7)
C2G—C1G—C6G—F3G−178.6 (7)C1M—C2M—C3M—C4M0.3 (14)
I1G—C1G—C6G—F3G−0.1 (10)C2M—C3M—C4M—C5M−0.3 (14)
C2G—C1G—C6G—C5G1.9 (13)C3M—C4M—C5M—C6M1.5 (15)
I1G—C1G—C6G—C5G−179.6 (6)C4M—C5M—C6M—C1M−2.8 (15)
C4G—C5G—C6G—F3G178.5 (7)C2M—C1M—C6M—C5M2.9 (14)
I3G—C5G—C6G—F3G3.4 (10)P1M—C1M—C6M—C5M176.5 (7)
C4G—C5G—C6G—C1G−2.1 (12)C19M—P1M—C7M—C12M−13.0 (10)
I3G—C5G—C6G—C1G−177.1 (6)C13M—P1M—C7M—C12M−133.7 (9)
C6H—C1H—C2H—F1H−178.2 (8)C1M—P1M—C7M—C12M105.0 (9)
I1H—C1H—C2H—F1H0.4 (11)C19M—P1M—C7M—C8M167.1 (8)
C6H—C1H—C2H—C3H1.6 (13)C13M—P1M—C7M—C8M46.4 (10)
I1H—C1H—C2H—C3H−179.8 (7)C1M—P1M—C7M—C8M−74.9 (9)
F1H—C2H—C3H—C4H180.0 (8)C12M—C7M—C8M—C9M0.2 (17)
C1H—C2H—C3H—C4H0.2 (13)P1M—C7M—C8M—C9M−179.9 (9)
F1H—C2H—C3H—I2H3.7 (11)C7M—C8M—C9M—C10M−0.9 (19)
C1H—C2H—C3H—I2H−176.1 (7)C8M—C9M—C10M—C11M2 (2)
C2H—C3H—C4H—F2H−179.3 (8)C9M—C10M—C11M—C12M−3 (2)
I2H—C3H—C4H—F2H−3.2 (12)C8M—C7M—C12M—C11M−0.7 (16)
C2H—C3H—C4H—C5H−1.7 (14)P1M—C7M—C12M—C11M179.3 (9)
I2H—C3H—C4H—C5H174.4 (7)C10M—C11M—C12M—C7M2.0 (18)
F2H—C4H—C5H—C6H178.9 (8)C19M—P1M—C13M—C14M100.6 (9)
C3H—C4H—C5H—C6H1.3 (14)C7M—P1M—C13M—C14M−139.4 (8)
F2H—C4H—C5H—I3H−2.0 (12)C1M—P1M—C13M—C14M−17.1 (10)
C3H—C4H—C5H—I3H−179.6 (7)C19M—P1M—C13M—C18M−75.4 (9)
C4H—C5H—C6H—F3H−179.3 (8)C7M—P1M—C13M—C18M44.6 (10)
I3H—C5H—C6H—F3H1.7 (13)C1M—P1M—C13M—C18M166.9 (8)
C4H—C5H—C6H—C1H0.7 (15)C18M—C13M—C14M—C15M−0.3 (15)
I3H—C5H—C6H—C1H−178.3 (7)P1M—C13M—C14M—C15M−176.2 (7)
C2H—C1H—C6H—F3H177.9 (8)C13M—C14M—C15M—C16M−0.7 (14)
I1H—C1H—C6H—F3H−0.6 (12)C14M—C15M—C16M—C17M2.3 (15)
C2H—C1H—C6H—C5H−2.1 (14)C15M—C16M—C17M—C18M−3.0 (17)
I1H—C1H—C6H—C5H179.4 (7)C16M—C17M—C18M—C13M2.0 (17)
C13I—P1I—C1I—C2I132.8 (8)C14M—C13M—C18M—C17M−0.4 (17)
C19I—P1I—C1I—C2I−106.5 (8)P1M—C13M—C18M—C17M175.7 (9)
C7I—P1I—C1I—C2I11.3 (9)C13M—P1M—C19M—C24M−162.7 (7)
C13I—P1I—C1I—C6I−48.6 (8)C7M—P1M—C19M—C24M77.8 (8)
C19I—P1I—C1I—C6I72.1 (8)C1M—P1M—C19M—C24M−43.2 (9)
C7I—P1I—C1I—C6I−170.2 (7)C13M—P1M—C19M—C20M20.3 (9)
C6I—C1I—C2I—C3I0.8 (15)C7M—P1M—C19M—C20M−99.2 (8)
P1I—C1I—C2I—C3I179.3 (8)C1M—P1M—C19M—C20M139.8 (8)
C1I—C2I—C3I—C4I−1.4 (16)C24M—C19M—C20M—C21M1.3 (14)
C2I—C3I—C4I—C5I0.4 (16)P1M—C19M—C20M—C21M178.4 (8)
C3I—C4I—C5I—C6I1.2 (16)C19M—C20M—C21M—C22M−0.8 (16)
C4I—C5I—C6I—C1I−1.8 (15)C20M—C21M—C22M—C23M−0.2 (16)
C2I—C1I—C6I—C5I0.8 (14)C21M—C22M—C23M—C24M0.8 (15)
P1I—C1I—C6I—C5I−177.8 (7)C20M—C19M—C24M—C23M−0.8 (14)
C13I—P1I—C7I—C12I−10.8 (9)P1M—C19M—C24M—C23M−177.9 (8)
C1I—P1I—C7I—C12I108.6 (8)C22M—C23M—C24M—C19M−0.2 (15)
C19I—P1I—C7I—C12I−131.7 (7)C19N—P1N—C1N—C6N−24.0 (10)
C13I—P1I—C7I—C8I171.8 (7)C7N—P1N—C1N—C6N96.7 (9)
C1I—P1I—C7I—C8I−68.8 (8)C13N—P1N—C1N—C6N−144.7 (8)
C19I—P1I—C7I—C8I50.9 (8)C19N—P1N—C1N—C2N160.7 (8)
C12I—C7I—C8I—C9I−2.1 (14)C7N—P1N—C1N—C2N−78.6 (9)
P1I—C7I—C8I—C9I175.4 (8)C13N—P1N—C1N—C2N40.0 (9)
C7I—C8I—C9I—C10I0.0 (15)C6N—C1N—C2N—C3N−0.9 (15)
C8I—C9I—C10I—C11I2.0 (16)P1N—C1N—C2N—C3N174.6 (8)
C9I—C10I—C11I—C12I−2.0 (16)C1N—C2N—C3N—C4N1.3 (16)
C8I—C7I—C12I—C11I2.1 (13)C2N—C3N—C4N—C5N−0.9 (16)
P1I—C7I—C12I—C11I−175.2 (7)C3N—C4N—C5N—C6N0.0 (15)
C10I—C11I—C12I—C7I0.0 (15)C4N—C5N—C6N—C1N0.4 (15)
C1I—P1I—C13I—C14I−55.0 (8)C2N—C1N—C6N—C5N0.1 (15)
C19I—P1I—C13I—C14I−175.6 (7)P1N—C1N—C6N—C5N−175.3 (8)
C7I—P1I—C13I—C14I65.5 (8)C19N—P1N—C7N—C8N−45.6 (10)
C1I—P1I—C13I—C18I121.5 (8)C1N—P1N—C7N—C8N−167.3 (9)
C19I—P1I—C13I—C18I1.0 (9)C13N—P1N—C7N—C8N74.2 (10)
C7I—P1I—C13I—C18I−118.0 (8)C19N—P1N—C7N—C12N135.2 (8)
C18I—C13I—C14I—C15I1.6 (14)C1N—P1N—C7N—C12N13.4 (9)
P1I—C13I—C14I—C15I178.3 (8)C13N—P1N—C7N—C12N−105.0 (8)
C13I—C14I—C15I—C16I−2.6 (16)C12N—C7N—C8N—C9N3.2 (17)
C14I—C15I—C16I—C17I1 (2)P1N—C7N—C8N—C9N−176.1 (9)
C15I—C16I—C17I—C18I2 (2)C7N—C8N—C9N—C10N−3.0 (19)
C16I—C17I—C18I—C13I−2.8 (19)C8N—C9N—C10N—C11N1.3 (17)
C14I—C13I—C18I—C17I1.1 (16)C9N—C10N—C11N—C12N0.3 (16)
P1I—C13I—C18I—C17I−175.5 (9)C10N—C11N—C12N—C7N−0.1 (15)
C13I—P1I—C19I—C20I114.8 (7)C8N—C7N—C12N—C11N−1.6 (14)
C1I—P1I—C19I—C20I−4.3 (8)P1N—C7N—C12N—C11N177.7 (7)
C7I—P1I—C19I—C20I−123.6 (7)C19N—P1N—C13N—C14N89.4 (9)
C13I—P1I—C19I—C24I−68.1 (8)C1N—P1N—C13N—C14N−149.4 (8)
C1I—P1I—C19I—C24I172.8 (7)C7N—P1N—C13N—C14N−29.8 (10)
C7I—P1I—C19I—C24I53.4 (8)C19N—P1N—C13N—C18N−87.3 (9)
C24I—C19I—C20I—C21I1.2 (13)C1N—P1N—C13N—C18N33.9 (10)
P1I—C19I—C20I—C21I178.2 (6)C7N—P1N—C13N—C18N153.5 (8)
C19I—C20I—C21I—C22I1.2 (13)C18N—C13N—C14N—C15N1.1 (15)
C20I—C21I—C22I—C23I−2.8 (14)P1N—C13N—C14N—C15N−175.6 (8)
C21I—C22I—C23I—C24I1.9 (15)C13N—C14N—C15N—C16N0.7 (17)
C22I—C23I—C24I—C19I0.6 (16)C14N—C15N—C16N—C17N−3.4 (18)
C20I—C19I—C24I—C23I−2.1 (14)C15N—C16N—C17N—C18N4.2 (18)
P1I—C19I—C24I—C23I−179.2 (8)C16N—C17N—C18N—C13N−2.2 (17)
C13J—P1J—C1J—C6J112.5 (7)C14N—C13N—C18N—C17N−0.4 (16)
C19J—P1J—C1J—C6J−127.3 (7)P1N—C13N—C18N—C17N176.4 (8)
C7J—P1J—C1J—C6J−7.5 (8)C1N—P1N—C19N—C20N82.1 (10)
C13J—P1J—C1J—C2J−68.2 (8)C7N—P1N—C19N—C20N−39.2 (11)
C19J—P1J—C1J—C2J51.9 (8)C13N—P1N—C19N—C20N−158.2 (9)
C7J—P1J—C1J—C2J171.7 (7)C1N—P1N—C19N—C24N−95.9 (9)
C6J—C1J—C2J—C3J−4.4 (14)C7N—P1N—C19N—C24N142.8 (8)
P1J—C1J—C2J—C3J176.4 (7)C13N—P1N—C19N—C24N23.8 (10)
C1J—C2J—C3J—C4J5.3 (14)C24N—C19N—C20N—C21N1.2 (19)
C2J—C3J—C4J—C5J−4.0 (16)P1N—C19N—C20N—C21N−176.9 (10)
C3J—C4J—C5J—C6J1.4 (16)C19N—C20N—C21N—C22N1 (2)
C4J—C5J—C6J—C1J−0.3 (14)C20N—C21N—C22N—C23N−3 (2)
C2J—C1J—C6J—C5J1.9 (13)C21N—C22N—C23N—C24N1.8 (19)
P1J—C1J—C6J—C5J−178.9 (7)C22N—C23N—C24N—C19N0.8 (17)
C1J—P1J—C7J—C12J−102.8 (8)C20N—C19N—C24N—C23N−2.3 (16)
C13J—P1J—C7J—C12J135.3 (8)P1N—C19N—C24N—C23N175.7 (8)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C20I—H20I···I3i0.953.163.866 (9)133
C20L—H20L···I60.953.093.821 (9)135
C14M—H14M···I3ii0.953.143.788 (9)127
C8L—H8L···F3Fi0.952.593.351 (10)138
C20L—H20L···I60.953.093.821 (9)135
C18M—H18M···F2Ciii0.952.563.257 (11)130
C18L—H18L···O2S0.952.613.25 (2)125
O1S—H1S···I10.852.713.561 (15)177
O2S—H2S···O1S0.851.832.68 (3)176
Symmetry codes: (i) x−1, y, z; (ii) x−1, y+1, z; (iii) −x+1, y+1/2, −z+1.

Experimental details

Crystal data
Chemical formula3C24H20P+·3I−·4C6F3I3·CH4O
Mr3469.89
Crystal system, space groupMonoclinic, P21
Temperature (K)90
a, b, c (Å)17.233 (3), 22.001 (4), 28.260 (5)
β (°) 92.49 (2)
V (Å3)10704 (3)
Z4
Radiation typeMo Kα
µ (mm−1)4.45
Crystal size (mm)0.34 × 0.20 × 0.12
Data collection
DiffractometerBruker SMART APEX
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 1998)
Tmin, Tmax0.614, 1.000
No. of measured, independent and
observed [I > 2σ(I)] reflections		105822, 28547, 26385
Rint0.047
(sin θ/λ)max (Å−1)0.693
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.040, 0.081, 1.09
No. of reflections28547
No. of parameters2304
No. of restraints13
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å−3)2.46, −0.89

Computer programs: APEX2 (Bruker, 1998), SAINT (Bruker, 1998), SIR2002 (Burla et al., 2003), SHELXL2012 (Sheldrick, 2008), ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2006).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C20I—H20I···I3i0.953.163.866 (9)133
C20L—H20L···I60.953.093.821 (9)135
C14M—H14M···I3ii0.953.143.788 (9)127
C8L—H8L···F3Fi0.952.593.351 (10)138
C20L—H20L···I60.953.093.821 (9)135
C18M—H18M···F2Ciii0.952.563.257 (11)130
C18L—H18L···O2S0.952.613.25 (2)125
O1S—H1S···I10.852.713.561 (15)177
O2S—H2S···O1S0.851.832.68 (3)176
Symmetry codes: (i) x−1, y, z; (ii) x−1, y+1, z; (iii) −x+1, y+1/2, −z+1.
Short C—I···I- contacts and XBs (Å, °). top
The table is organized to evidence the difference between the two pseudo-centrosymmetric units: similar contacts are on the same line and are also reported if they are too long to be considered XBs.
C—X···YX···YC—X···YC—X···YX···YC—X···Y
C1A—I1A···I13.5318 (10)175.26 (3)C1E—I1E···I43.5567 (10)177.55 (3)
C3E—I2E···I13.6860 (10)169.40 (3)C3A—I2A···I43.5578 (11)173.31 (3)
C1B—I1B···I13.4466 (9)169.04 (3)C1F—I1F···I43.4131 (10)168.78 (3)
C3G—I2G···I13.4582 (10)169.32 (2)C3C—I2C···I43.4102 (10)172.40 (3)
C5A—I3A···I23.4725 (10)167.88 (3)C5E—I3E···I53.4221 (10)174.57 (3)
C3D—I2D···I23.4963 (10)174.57 (3)C3H—I2H···I53.5754 (10)168.90 (3)
C5Bi—I3Bi···I23.5678 (10)171.87 (3)C5Fii—I3Fii···I53.5696 (10)160.64 (3)
C5Ci—I3Ci···I23.5029 (9)164.46 (3)C5Gii—I3Gii···I53.6253 (10)157.18 (3)
C5Di—I3Di···I23.6906 (10)176.88 (3)C5Hii—I3Hii···I54.0145 (11)166.52 (3)
C1C—I1C···I33.2760 (9)179.47 (3)C1Hii—I1Hii···I33.3977 (10)178.17 (3)
C1G—I1G···I63.2889 (9)172.31 (3)C1Di—I1Di···I63.4609 (10)172.84 (3)
Symmetry codes: (i) 1-x, 1/2+y, 1-z; (ii) 2-x, -1/2+y, 2-z.
HB distances and angles (Å, °). top
D-H···AD-HH···AD-H···AD···A
C20I—H20I···I3i0.9503.159132.693.866
C20L—H20L···I60.9503.088135.183.821
C14M—H14M···I3ii0.9503.140126.923.788
C8L—H8L···F3Fi0.9502.588137.543.351
C20L—H20L···I60.9503.088135.183.821
C18M—H18M···F2Ciii0.9502.560130.413.257
C18L—H18L···O2S0.9502.612124.503.246
O1S—H1S···I10.8502.711177.363.561
O2S—H2S···O1S0.8501.831176.352.679
Symmetry codes: (i) -1+x, y, z; (ii) x, -1+y, z; (iii) -1+x, 1+y, 1-z.
 

Acknowledgements

GC, PM, GR and GT acknowledge the Fondazione Cariplo (projects 2009–2550 and 2010–1351) and "5 × 1000 junior project" for financial support.

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ISSN: 2056-9890
Volume 69| Part 6| June 2013| Pages o865-o866
doi:10.1107/S1600536813012397
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