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cyclo-Tri-μ-oxido-tris­­{[(η5,η5)-1,2-bis­­(cyclo­penta­dien­yl)-1,1,2,2-tetra­methyl­disilane]zirconium(IV)}: a trimeric disila-bridged oxidozirconocene

aInstitut für Anorganische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany
*Correspondence e-mail: H.Braunschweig@mail.uni-wuerzburg.de

(Received 22 February 2011; accepted 24 February 2011; online 2 March 2011)

The title compound, [Zr3(C14H20Si2)3O3], consists of three disila-bridged zirconocene units, which are connected via an oxide ligand, forming a nearly planar six-membered ring with a maximum displacement of 0.0191 (8) Å. The compound was isolated as a by-product from a mixture of [(C5H4SiMe2)2ZrCl2] and Li[AlH4] in Et2O.

Related literature

For analogous oxido complexes of zirconocene, see: Chiesi-Villa et al. (1979[Chiesi-Villa, A., Fachinetti, G., Floriani, C. & Guastini, C. (1979). J. Am. Chem. Soc. 101, 1767-1775.]); Mikhailova et al. (1993[Mikhailova, O. A., Minacheva, M. H., Burlakov, V. V., Shur, V. B., Pisarevsky, A. P., Yanovsky, A. I. & Struchkov, Yu. T. (1993). Acta Cryst. C49, 1345-1347.]). For an analogous oxido complex of hafnocene, see: Atwood et al. (1982[Atwood, J. L., Bynum, R. V. & Rogers, R. D. (1982). J. Crystallogr. Spectrosc. Res. 12, 239-244.]).

[Scheme 1]

Experimental

Crystal data
  • [Zr3(C14H20Si2)3O3]

  • Mr = 1055.10

  • Monoclinic, P 21 /n

  • a = 8.5399 (7) Å

  • b = 26.667 (2) Å

  • c = 20.9072 (18) Å

  • β = 95.783 (1)°

  • V = 4737.1 (7) Å3

  • Z = 4

  • Mo Kα radiation

  • μ = 0.84 mm−1

  • T = 174 K

  • 0.81 × 0.19 × 0.18 mm

Data collection
  • Bruker SMART CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.560, Tmax = 0.860

  • 126251 measured reflections

  • 11796 independent reflections

  • 10301 reflections with I > 2σ(I)

  • Rint = 0.047

Refinement
  • R[F2 > 2σ(F2)] = 0.027

  • wR(F2) = 0.069

  • S = 1.02

  • 11796 reflections

  • 499 parameters

  • 18 restraints

  • H-atom parameters constrained

  • Δρmax = 0.60 e Å−3

  • Δρmin = −0.30 e Å−3

Data collection: SMART-NT (Bruker, 2007[Bruker (2007). SMART-NT and SAINT-Plus-NT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT-Plus-NT (Bruker, 2007[Bruker (2007). SMART-NT and SAINT-Plus-NT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT-Plus-NT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEP-3 (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]); software used to prepare material for publication: SHELXL97.

Supporting information


Comment top

The zirconium and oxygen atoms of the title compound (Fig. 1) form a nearly planar six-membered ring with a maximal displacement of 0.0191 (8) Å. This is comparable to the same conformation of the analagous oxo-zirconocene structures, reported on by (Chiesi-Villa et al., 1979) [(I), 0.030 Å] and (Mikhailova et al., 1993) [(II), 0.023 Å].

The Zr—O bond lengths range from 1.9650 (13) to 1.9728 (13) Å and the Zr—O—Zr angles [141.73 (7)°, 142.00 (7)° and 142.22 (8)°] are assimilable to bond lengths and angles in the related oxo-zirconocenes (I) and (II).

The dihedral angles between the cyclopentadienyl rings of each zirconocenophane unit are 52.44 (7), 53.23 (8) and 54.58 (7)° and the Zr—Cp distances range from 2.2756 (9) to 2.2997 (9) Å, both close to the values found for the aforementioned compounds.

The structure of an analogous hafnocene oxo-complex has been reported on by (Atwood et al., 1982).

Related literature top

For analogous oxo-complexes of zirconocene, see: Chiesi-Villa et al. (1979); Mikhailova et al. (1993). For an analogous oxo-complex of hafnocene, see: Atwood et al. (1982).

Experimental top

Li[AlH4] (50.0 mg, 1.32 mmol, 5.40 eq.) was added to a solution of tetramethyldisilane-l,2-diyl-dicyclopentadienylzirconocendichloride (100 mg, 0.25 mmol) in Et2O (5 ml) under stirring at 195 K. The reaction mixture was allowed to warm to room temperature. All volatiles were removed under reduced pressure. The residue was extracted with toluene (3 × 5 ml) and washed with cold hexane (3 × 1 ml). The title compound was obtained as a side product due to oxygen and/or moisture contamination. Colourless crystals suitable for X-ray analysis were grown from a toluene solution a 238 K.

Refinement top

The H atoms were placed at idealized positions and treated as riding atoms: C–H = 0.98 and 1.00 Å for CH3 and CH H-atoms, respectively, with Uiso(H) = k × U eq (C), where k = 1.5 for CH3 H-atoms and k = 1.2 for all other H-atoms.

Computing details top

Data collection: SMART-NT (Bruker, 2007); cell refinement: SAINT-Plus-NT (Bruker, 2007); data reduction: SAINT-Plus-NT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The molecular structure of the title compound with displacement ellipsoids drawn at the 50% probability level. Hydrogen atoms have been omitted for clarity.
cyclo-Tri-µ-oxido-tris{[(η5,η5)-1,2-bis(cyclopentadienyl)- 1,1,2,2-tetramethyldisilane]zirconium(IV)} top
Crystal data top
[Zr3(C14H20Si2)3O3]F(000) = 2160
Mr = 1055.10Dx = 1.479 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 7751 reflections
a = 8.5399 (7) Åθ = 2.5–28.2°
b = 26.667 (2) ŵ = 0.84 mm1
c = 20.9072 (18) ÅT = 174 K
β = 95.783 (1)°Block, colourless
V = 4737.1 (7) Å30.81 × 0.19 × 0.18 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
11796 independent reflections
Radiation source: sealed tube10301 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
ϕ and ω scansθmax = 28.3°, θmin = 1.5°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 1111
Tmin = 0.560, Tmax = 0.860k = 3535
126251 measured reflectionsl = 2727
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)] = 0.027Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.069H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.032P)2 + 3.3311P]
where P = (Fo2 + 2Fc2)/3
11796 reflections(Δ/σ)max = 0.046
499 parametersΔρmax = 0.60 e Å3
18 restraintsΔρmin = 0.30 e Å3
Crystal data top
[Zr3(C14H20Si2)3O3]V = 4737.1 (7) Å3
Mr = 1055.10Z = 4
Monoclinic, P21/nMo Kα radiation
a = 8.5399 (7) ŵ = 0.84 mm1
b = 26.667 (2) ÅT = 174 K
c = 20.9072 (18) Å0.81 × 0.19 × 0.18 mm
β = 95.783 (1)°
Data collection top
Bruker SMART CCD area-detector
diffractometer
11796 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
10301 reflections with I > 2σ(I)
Tmin = 0.560, Tmax = 0.860Rint = 0.047
126251 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02718 restraints
wR(F2) = 0.069H-atom parameters constrained
S = 1.02Δρmax = 0.60 e Å3
11796 reflectionsΔρmin = 0.30 e Å3
499 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.7213 (2)0.22238 (8)0.51654 (11)0.0328 (5)
H1A0.66030.25390.50660.039*
C20.7067 (2)0.19067 (8)0.56930 (10)0.0284 (4)
H2A0.63290.19610.60290.034*
C30.7954 (2)0.14646 (7)0.56227 (10)0.0261 (4)
C40.8624 (2)0.15173 (8)0.50292 (10)0.0299 (4)
H4A0.91670.12440.48100.036*
C50.8176 (3)0.19807 (9)0.47515 (10)0.0342 (5)
H5A0.83550.20920.43080.041*
C61.1834 (2)0.14016 (7)0.61006 (10)0.0282 (4)
C71.2177 (2)0.15608 (8)0.54777 (11)0.0317 (4)
H7A1.20870.13450.50840.038*
C81.2856 (2)0.20391 (8)0.55204 (12)0.0337 (5)
H8A1.33570.22140.51700.040*
C91.2957 (2)0.21886 (8)0.61711 (11)0.0315 (4)
H9A1.35510.24860.63590.038*
C101.2351 (2)0.17991 (8)0.65234 (10)0.0287 (4)
H10A1.24210.17820.70030.034*
C110.7759 (3)0.41182 (8)0.54850 (11)0.0327 (5)
H11A0.73000.43150.58280.039*
C120.7283 (2)0.36354 (9)0.52729 (11)0.0320 (5)
H12A0.64270.34330.54410.038*
C130.8012 (2)0.35271 (8)0.47164 (10)0.0297 (4)
H13A0.77610.32330.44280.036*
C140.8978 (2)0.39380 (8)0.45760 (10)0.0277 (4)
C150.8801 (3)0.43033 (8)0.50643 (10)0.0305 (4)
H15A0.92040.46550.50620.037*
C161.3216 (2)0.34470 (8)0.55898 (10)0.0285 (4)
H16A1.37310.31290.54670.034*
C171.2791 (2)0.38501 (8)0.51635 (10)0.0284 (4)
C181.2374 (2)0.42519 (8)0.55611 (11)0.0319 (4)
H18A1.21500.46030.54120.038*
C191.2514 (2)0.40956 (8)0.62041 (11)0.0324 (4)
H19A1.24410.43170.65860.039*
C201.3033 (2)0.35943 (8)0.62218 (10)0.0299 (4)
H20A1.34140.34030.66190.036*
C210.6492 (2)0.33987 (8)0.68829 (10)0.0262 (4)
H21A0.62920.36950.65940.031*
C220.6743 (2)0.34198 (8)0.75636 (10)0.0263 (4)
C230.6692 (2)0.29136 (8)0.77796 (11)0.0314 (4)
H23A0.66920.28070.82380.038*
C240.6437 (2)0.25944 (8)0.72465 (11)0.0315 (4)
H24A0.61990.22280.72610.038*
C250.6322 (2)0.28962 (8)0.66893 (11)0.0284 (4)
H25A0.59670.27790.62440.034*
C261.1070 (3)0.25610 (8)0.80557 (10)0.0321 (5)
H26A1.11400.21930.81470.039*
C271.2057 (2)0.28335 (8)0.76768 (11)0.0320 (5)
H27A1.29350.26900.74510.038*
C281.1749 (2)0.33442 (8)0.77549 (10)0.0289 (4)
H28A1.23790.36240.75920.035*
C291.0565 (2)0.34020 (8)0.81813 (9)0.0267 (4)
C301.0175 (3)0.29074 (8)0.83664 (10)0.0291 (4)
H30A0.95030.28240.87170.035*
O11.02907 (16)0.28389 (5)0.54315 (7)0.0248 (3)
O30.96712 (16)0.34911 (5)0.65279 (6)0.0243 (3)
O20.94862 (15)0.23813 (5)0.66530 (6)0.0243 (3)
C400.7028 (3)0.03762 (9)0.58643 (13)0.0459 (6)
H40A0.59110.04670.58030.069*
H40B0.71750.00960.61670.069*
H40C0.73810.02770.54510.069*
C501.0053 (3)0.40639 (11)0.93348 (12)0.0506 (7)
H50A1.11820.40990.94670.076*
H50B0.96540.37630.95320.076*
H50C0.94950.43590.94740.076*
C440.9865 (3)0.46377 (9)0.35259 (12)0.0438 (6)
H44A0.87360.47000.34260.066*
H44B1.03890.46620.31310.066*
H44C1.03090.48880.38370.066*
C421.1673 (3)0.06300 (10)0.71522 (13)0.0490 (6)
H42A1.28260.06220.71950.074*
H42B1.12700.03000.72600.074*
H42C1.13140.08820.74460.074*
C410.7481 (4)0.11258 (11)0.69697 (13)0.0524 (7)
H41A0.63620.12120.68970.079*
H41B0.80790.14190.71390.079*
H41C0.76230.08500.72800.079*
C511.0762 (3)0.45204 (10)0.80427 (15)0.0524 (7)
H51A1.18890.45100.81890.079*
H51B1.03290.48450.81550.079*
H51C1.06110.44750.75750.079*
C450.9447 (3)0.35051 (10)0.32789 (12)0.0462 (6)
H45A0.83150.35490.31630.069*
H45B0.96430.31720.34670.069*
H45C1.00030.35380.28930.069*
C431.1529 (3)0.03121 (9)0.57251 (14)0.0477 (6)
H43A1.26800.02940.57520.072*
H43B1.11140.04070.52880.072*
H43C1.11060.00160.58310.072*
C461.4204 (4)0.43439 (13)0.40350 (16)0.0652 (9)
H46A1.52720.42630.42230.098*
H46B1.38950.46720.41920.098*
H46C1.41780.43530.35650.098*
C471.3436 (4)0.32184 (12)0.40230 (15)0.0629 (8)
H47A1.45120.31530.42130.094*
H47B1.33990.32040.35530.094*
H47C1.27250.29650.41720.094*
C490.5711 (3)0.39843 (13)0.87020 (13)0.0566 (8)
H49A0.46140.39990.85120.085*
H49B0.59300.42710.89900.085*
H49C0.58840.36720.89470.085*
C480.6556 (4)0.45442 (10)0.74902 (14)0.0559 (7)
H48A0.54700.45090.72940.084*
H48B0.72730.45470.71530.084*
H48C0.66630.48590.77330.084*
Si10.82032 (7)0.09271 (2)0.61928 (3)0.02879 (12)
Si21.09300 (7)0.07936 (2)0.63085 (3)0.03072 (13)
Si31.01722 (7)0.39946 (2)0.38769 (3)0.02995 (12)
Si41.28066 (8)0.38554 (3)0.42733 (3)0.03512 (14)
Si50.70555 (7)0.40033 (2)0.80469 (3)0.03030 (12)
Si60.97278 (7)0.40082 (2)0.84410 (3)0.02893 (12)
Zr11.00124 (2)0.216851 (7)0.579718 (9)0.02146 (5)
Zr21.02592 (2)0.355885 (7)0.564699 (9)0.02160 (5)
Zr30.91738 (2)0.298490 (7)0.716405 (9)0.02088 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0231 (10)0.0306 (10)0.0422 (12)0.0019 (8)0.0082 (9)0.0036 (9)
C20.0185 (9)0.0303 (10)0.0356 (11)0.0030 (8)0.0016 (8)0.0022 (8)
C30.0228 (9)0.0280 (10)0.0271 (10)0.0041 (7)0.0001 (7)0.0026 (8)
C40.0290 (10)0.0337 (11)0.0266 (10)0.0062 (8)0.0006 (8)0.0069 (8)
C50.0322 (11)0.0414 (12)0.0273 (10)0.0116 (9)0.0048 (8)0.0020 (9)
C60.0229 (10)0.0264 (10)0.0341 (11)0.0051 (7)0.0021 (8)0.0025 (8)
C70.0249 (10)0.0341 (11)0.0364 (11)0.0037 (8)0.0045 (8)0.0058 (9)
C80.0204 (10)0.0373 (12)0.0448 (13)0.0011 (8)0.0096 (9)0.0005 (9)
C90.0167 (9)0.0308 (10)0.0459 (12)0.0003 (8)0.0025 (8)0.0027 (9)
C100.0228 (10)0.0270 (10)0.0348 (11)0.0043 (8)0.0047 (8)0.0020 (8)
C110.0273 (10)0.0371 (11)0.0334 (11)0.0110 (9)0.0016 (8)0.0044 (9)
C120.0178 (9)0.0413 (12)0.0360 (11)0.0016 (8)0.0013 (8)0.0094 (9)
C130.0239 (10)0.0330 (11)0.0305 (10)0.0016 (8)0.0051 (8)0.0044 (8)
C140.0267 (10)0.0291 (10)0.0263 (10)0.0029 (8)0.0020 (8)0.0060 (8)
C150.0315 (11)0.0268 (10)0.0324 (11)0.0066 (8)0.0008 (8)0.0074 (8)
C160.0163 (9)0.0318 (10)0.0373 (11)0.0007 (7)0.0022 (8)0.0048 (8)
C170.0215 (9)0.0305 (10)0.0334 (10)0.0045 (8)0.0035 (8)0.0037 (8)
C180.0268 (10)0.0260 (10)0.0424 (12)0.0056 (8)0.0017 (9)0.0022 (9)
C190.0255 (10)0.0355 (11)0.0359 (11)0.0084 (8)0.0005 (8)0.0049 (9)
C200.0163 (9)0.0402 (12)0.0321 (10)0.0026 (8)0.0030 (7)0.0067 (9)
C210.0180 (9)0.0300 (10)0.0299 (10)0.0026 (7)0.0015 (7)0.0008 (8)
C220.0199 (9)0.0304 (10)0.0288 (10)0.0018 (7)0.0041 (7)0.0004 (8)
C230.0235 (10)0.0383 (12)0.0334 (11)0.0000 (8)0.0079 (8)0.0039 (9)
C240.0205 (9)0.0290 (10)0.0456 (12)0.0036 (8)0.0056 (8)0.0004 (9)
C250.0163 (9)0.0323 (10)0.0358 (11)0.0000 (7)0.0015 (8)0.0054 (8)
C260.0320 (11)0.0303 (11)0.0317 (11)0.0055 (8)0.0085 (8)0.0012 (8)
C270.0204 (10)0.0420 (12)0.0322 (11)0.0054 (8)0.0043 (8)0.0045 (9)
C280.0217 (9)0.0355 (11)0.0282 (10)0.0028 (8)0.0038 (8)0.0027 (8)
C290.0249 (10)0.0301 (10)0.0241 (9)0.0000 (8)0.0023 (7)0.0009 (8)
C300.0306 (11)0.0328 (11)0.0224 (9)0.0018 (8)0.0043 (8)0.0037 (8)
O10.0232 (7)0.0230 (7)0.0280 (7)0.0003 (5)0.0016 (5)0.0009 (5)
O30.0220 (7)0.0251 (7)0.0256 (7)0.0002 (5)0.0010 (5)0.0012 (5)
O20.0219 (7)0.0249 (7)0.0258 (7)0.0005 (5)0.0014 (5)0.0006 (5)
C400.0489 (15)0.0333 (12)0.0532 (15)0.0121 (11)0.0068 (12)0.0075 (11)
C500.0558 (16)0.0606 (17)0.0325 (12)0.0214 (13)0.0092 (11)0.0134 (11)
C440.0572 (16)0.0370 (12)0.0362 (12)0.0021 (11)0.0006 (11)0.0092 (10)
C420.0546 (16)0.0438 (14)0.0457 (14)0.0000 (12)0.0094 (12)0.0085 (11)
C410.0704 (19)0.0514 (16)0.0383 (14)0.0098 (14)0.0194 (13)0.0034 (12)
C510.0473 (15)0.0325 (13)0.079 (2)0.0049 (11)0.0134 (14)0.0017 (13)
C450.0543 (16)0.0462 (14)0.0378 (13)0.0060 (12)0.0033 (11)0.0084 (11)
C430.0515 (16)0.0320 (12)0.0596 (16)0.0025 (11)0.0054 (13)0.0100 (11)
C460.0470 (16)0.088 (2)0.0612 (17)0.0172 (15)0.0080 (13)0.0302 (16)
C470.0634 (18)0.0707 (19)0.0531 (16)0.0266 (15)0.0004 (14)0.0145 (14)
C490.0445 (15)0.082 (2)0.0451 (15)0.0015 (14)0.0133 (12)0.0245 (14)
C480.0704 (18)0.0362 (13)0.0553 (16)0.0094 (12)0.0220 (14)0.0030 (12)
Si10.0312 (3)0.0253 (3)0.0298 (3)0.0025 (2)0.0026 (2)0.0005 (2)
Si20.0323 (3)0.0238 (3)0.0349 (3)0.0012 (2)0.0026 (2)0.0009 (2)
Si30.0334 (3)0.0306 (3)0.0255 (3)0.0012 (2)0.0018 (2)0.0033 (2)
Si40.0310 (3)0.0436 (4)0.0316 (3)0.0013 (3)0.0072 (2)0.0056 (3)
Si50.0303 (3)0.0314 (3)0.0286 (3)0.0061 (2)0.0003 (2)0.0051 (2)
Si60.0300 (3)0.0277 (3)0.0283 (3)0.0008 (2)0.0015 (2)0.0035 (2)
Zr10.01822 (9)0.02122 (9)0.02454 (9)0.00059 (6)0.00019 (7)0.00107 (7)
Zr20.01809 (9)0.02180 (9)0.02452 (9)0.00035 (6)0.00018 (7)0.00312 (7)
Zr30.01773 (9)0.02240 (9)0.02217 (9)0.00036 (6)0.00037 (6)0.00030 (7)
Geometric parameters (Å, º) top
C1—C21.405 (3)C25—H25A1.0000
C1—C51.410 (3)C26—C301.400 (3)
C1—Zr12.616 (2)C26—C271.414 (3)
C1—H1A1.0000C26—Zr32.602 (2)
C2—C31.417 (3)C26—H26A1.0000
C2—Zr12.5982 (19)C27—C281.400 (3)
C2—H2A1.0000C27—Zr32.616 (2)
C3—C41.425 (3)C27—H27A1.0000
C3—Si11.862 (2)C28—C291.422 (3)
C3—Zr12.5724 (19)C28—Zr32.5946 (19)
C4—C51.402 (3)C28—H28A1.0000
C4—Zr12.572 (2)C29—C301.423 (3)
C4—H4A1.0000C29—Si61.870 (2)
C5—Zr12.608 (2)C29—Zr32.5812 (19)
C5—H5A1.0000C30—Zr32.581 (2)
C6—C101.422 (3)C30—H30A1.0000
C6—C71.428 (3)O1—Zr11.9681 (13)
C6—Si21.866 (2)O1—Zr21.9728 (13)
C6—Zr12.609 (2)O3—Zr21.9654 (14)
C7—C81.401 (3)O3—Zr31.9711 (13)
C7—Zr12.596 (2)O2—Zr31.9650 (13)
C7—H7A1.0000O2—Zr11.9716 (13)
C8—C91.412 (3)C40—Si11.871 (2)
C8—Zr12.576 (2)C40—H40A0.9800
C8—H8A1.0000C40—H40B0.9800
C9—C101.402 (3)C40—H40C0.9800
C9—Zr12.558 (2)C50—Si61.867 (2)
C9—H9A1.0000C50—H50A0.9800
C10—Zr12.579 (2)C50—H50B0.9800
C10—H10A1.0000C50—H50C0.9800
C11—C151.402 (3)C44—Si31.874 (2)
C11—C121.408 (3)C44—H44A0.9800
C11—Zr22.599 (2)C44—H44B0.9800
C11—H11A1.0000C44—H44C0.9800
C12—C131.404 (3)C42—Si21.865 (3)
C12—Zr22.591 (2)C42—H42A0.9800
C12—H12A1.0000C42—H42B0.9800
C13—C141.420 (3)C42—H42C0.9800
C13—Zr22.593 (2)C41—Si11.871 (3)
C13—H13A1.0000C41—H41A0.9800
C14—C151.430 (3)C41—H41B0.9800
C14—Si31.870 (2)C41—H41C0.9800
C14—Zr22.5960 (19)C51—Si61.867 (3)
C15—Zr22.5827 (19)C51—H51A0.9800
C15—H15A1.0000C51—H51B0.9800
C16—C201.402 (3)C51—H51C0.9800
C16—C171.420 (3)C45—Si31.869 (2)
C16—Zr22.5578 (19)C45—H45A0.9800
C16—H16A1.0000C45—H45B0.9800
C17—C181.423 (3)C45—H45C0.9800
C17—Si41.863 (2)C43—Si21.877 (2)
C17—Zr22.597 (2)C43—H43A0.9800
C18—C191.401 (3)C43—H43B0.9800
C18—Zr22.603 (2)C43—H43C0.9800
C18—H18A1.0000C46—Si41.868 (3)
C19—C201.408 (3)C46—H46A0.9800
C19—Zr22.581 (2)C46—H46B0.9800
C19—H19A1.0000C46—H46C0.9800
C20—Zr22.5481 (19)C47—Si41.872 (3)
C20—H20A1.0000C47—H47A0.9800
C21—C251.403 (3)C47—H47B0.9800
C21—C221.419 (3)C47—H47C0.9800
C21—Zr32.5571 (19)C49—Si51.875 (3)
C21—H21A1.0000C49—H49A0.9800
C22—C231.426 (3)C49—H49B0.9800
C22—Si51.860 (2)C49—H49C0.9800
C22—Zr32.5890 (19)C48—Si51.876 (3)
C23—C241.402 (3)C48—H48A0.9800
C23—Zr32.595 (2)C48—H48B0.9800
C23—H23A1.0000C48—H48C0.9800
C24—C251.411 (3)Si1—Si22.3440 (9)
C24—Zr32.580 (2)Si3—Si42.3474 (9)
C24—H24A1.0000Si5—Si62.3469 (9)
C25—Zr32.547 (2)
C2—C1—C5107.96 (19)H49A—C49—H49B109.5
C2—C1—Zr173.67 (12)Si5—C49—H49C109.5
C5—C1—Zr174.01 (12)H49A—C49—H49C109.5
C2—C1—H1A125.7H49B—C49—H49C109.5
C5—C1—H1A125.7Si5—C48—H48A109.5
Zr1—C1—H1A125.7Si5—C48—H48B109.5
C1—C2—C3109.18 (19)H48A—C48—H48B109.5
C1—C2—Zr175.06 (12)Si5—C48—H48C109.5
C3—C2—Zr173.09 (11)H48A—C48—H48C109.5
C1—C2—H2A125.1H48B—C48—H48C109.5
C3—C2—H2A125.1C3—Si1—C40110.30 (10)
Zr1—C2—H2A125.1C3—Si1—C41108.13 (11)
C2—C3—C4105.90 (18)C40—Si1—C41109.23 (14)
C2—C3—Si1126.99 (16)C3—Si1—Si2103.36 (7)
C4—C3—Si1127.11 (16)C40—Si1—Si2114.17 (9)
C2—C3—Zr175.10 (11)C41—Si1—Si2111.37 (10)
C4—C3—Zr173.92 (11)C42—Si2—C6108.31 (11)
Si1—C3—Zr1116.01 (9)C42—Si2—C43111.43 (13)
C5—C4—C3109.33 (19)C6—Si2—C43107.26 (11)
C5—C4—Zr175.69 (12)C42—Si2—Si1111.89 (10)
C3—C4—Zr173.93 (11)C6—Si2—Si1105.90 (7)
C5—C4—H4A124.9C43—Si2—Si1111.71 (9)
C3—C4—H4A124.9C45—Si3—C14107.25 (11)
Zr1—C4—H4A124.9C45—Si3—C44110.69 (12)
C4—C5—C1107.62 (19)C14—Si3—C44108.30 (11)
C4—C5—Zr172.91 (12)C45—Si3—Si4111.52 (10)
C1—C5—Zr174.67 (12)C14—Si3—Si4106.85 (7)
C4—C5—H5A125.8C44—Si3—Si4111.99 (9)
C1—C5—H5A125.8C17—Si4—C46109.92 (13)
Zr1—C5—H5A125.8C17—Si4—C47107.67 (12)
C10—C6—C7105.43 (19)C46—Si4—C47110.44 (17)
C10—C6—Si2127.80 (17)C17—Si4—Si3104.54 (7)
C7—C6—Si2126.76 (16)C46—Si4—Si3114.26 (11)
C10—C6—Zr172.96 (11)C47—Si4—Si3109.67 (11)
C7—C6—Zr173.58 (12)C22—Si5—C49108.01 (12)
Si2—C6—Zr1119.17 (9)C22—Si5—C48107.15 (11)
C8—C7—C6109.53 (19)C49—Si5—C48110.88 (15)
C8—C7—Zr173.51 (12)C22—Si5—Si6106.07 (7)
C6—C7—Zr174.57 (11)C49—Si5—Si6112.91 (10)
C8—C7—H7A125.0C48—Si5—Si6111.47 (11)
C6—C7—H7A125.0C50—Si6—C51111.02 (15)
Zr1—C7—H7A125.0C50—Si6—C29109.67 (11)
C7—C8—C9107.6 (2)C51—Si6—C29106.92 (11)
C7—C8—Zr175.07 (12)C50—Si6—Si5113.16 (10)
C9—C8—Zr173.33 (12)C51—Si6—Si5109.53 (10)
C7—C8—H8A125.7C29—Si6—Si5106.25 (7)
C9—C8—H8A125.7O1—Zr1—O297.96 (6)
Zr1—C8—H8A125.7O1—Zr1—C986.92 (6)
C10—C9—C8107.89 (19)O2—Zr1—C991.35 (7)
C10—C9—Zr175.01 (12)O1—Zr1—C4115.91 (6)
C8—C9—Zr174.75 (12)O2—Zr1—C4128.89 (6)
C10—C9—H9A125.5C9—Zr1—C4125.60 (7)
C8—C9—H9A125.5O1—Zr1—C3135.67 (6)
Zr1—C9—H9A125.5O2—Zr1—C397.11 (6)
C9—C10—C6109.5 (2)C9—Zr1—C3134.05 (7)
C9—C10—Zr173.32 (12)C4—Zr1—C332.15 (6)
C6—C10—Zr175.24 (11)O1—Zr1—C883.16 (6)
C9—C10—H10A125.0O2—Zr1—C8123.28 (7)
C6—C10—H10A125.0C9—Zr1—C831.93 (7)
Zr1—C10—H10A125.0C4—Zr1—C898.92 (7)
C15—C11—C12107.8 (2)C3—Zr1—C8121.11 (7)
C15—C11—Zr273.67 (12)O1—Zr1—C10117.32 (6)
C12—C11—Zr273.96 (12)O2—Zr1—C1079.01 (6)
C15—C11—H11A125.7C9—Zr1—C1031.68 (7)
C12—C11—H11A125.7C4—Zr1—C10112.98 (7)
Zr2—C11—H11A125.7C3—Zr1—C10106.39 (6)
C13—C12—C11108.11 (19)C8—Zr1—C1052.38 (7)
C13—C12—Zr274.36 (12)O1—Zr1—C7110.50 (6)
C11—C12—Zr274.55 (12)O2—Zr1—C7130.28 (6)
C13—C12—H12A125.5C9—Zr1—C752.27 (7)
C11—C12—H12A125.5C4—Zr1—C773.34 (7)
Zr2—C12—H12A125.5C3—Zr1—C790.11 (7)
C12—C13—C14109.16 (19)C8—Zr1—C731.42 (7)
C12—C13—Zr274.21 (12)C10—Zr1—C751.97 (7)
C14—C13—Zr274.23 (11)O1—Zr1—C2111.43 (6)
C12—C13—H13A125.1O2—Zr1—C281.15 (6)
C14—C13—H13A125.1C9—Zr1—C2160.89 (7)
Zr2—C13—H13A125.1C4—Zr1—C252.03 (7)
C13—C14—C15105.79 (18)C3—Zr1—C231.81 (6)
C13—C14—Si3126.71 (16)C8—Zr1—C2150.67 (7)
C15—C14—Si3127.46 (16)C10—Zr1—C2129.21 (7)
C13—C14—Zr274.00 (11)C7—Zr1—C2121.27 (7)
C15—C14—Zr273.46 (11)O1—Zr1—C586.26 (6)
Si3—C14—Zr2119.34 (9)O2—Zr1—C5130.04 (7)
C11—C15—C14109.12 (19)C9—Zr1—C5138.60 (8)
C11—C15—Zr274.93 (12)C4—Zr1—C531.40 (7)
C14—C15—Zr274.48 (11)C3—Zr1—C552.86 (7)
C11—C15—H15A125.0C8—Zr1—C5106.68 (8)
C14—C15—H15A125.0C10—Zr1—C5141.70 (7)
Zr2—C15—H15A125.0C7—Zr1—C592.75 (7)
C20—C16—C17109.48 (19)C2—Zr1—C551.88 (7)
C20—C16—Zr273.68 (11)O1—Zr1—C6135.58 (6)
C17—C16—Zr275.52 (11)O2—Zr1—C6100.94 (6)
C20—C16—H16A124.9C9—Zr1—C653.01 (7)
C17—C16—H16A124.9C4—Zr1—C681.29 (7)
Zr2—C16—H16A124.9C3—Zr1—C681.06 (7)
C16—C17—C18105.46 (19)C8—Zr1—C652.92 (7)
C16—C17—Si4127.28 (17)C10—Zr1—C631.80 (6)
C18—C17—Si4127.26 (16)C7—Zr1—C631.85 (7)
C16—C17—Zr272.51 (11)C2—Zr1—C6110.99 (7)
C18—C17—Zr274.37 (12)C5—Zr1—C6110.29 (7)
Si4—C17—Zr2118.76 (9)O1—Zr1—C183.84 (6)
C19—C18—C17109.53 (19)O2—Zr1—C199.31 (7)
C19—C18—Zr273.44 (12)C9—Zr1—C1166.74 (7)
C17—C18—Zr273.86 (11)C4—Zr1—C151.87 (7)
C19—C18—H18A125.0C3—Zr1—C152.63 (6)
C17—C18—H18A125.0C8—Zr1—C1136.74 (8)
Zr2—C18—H18A125.0C10—Zr1—C1158.84 (7)
C18—C19—C20107.7 (2)C7—Zr1—C1122.91 (7)
C18—C19—Zr275.20 (12)C2—Zr1—C131.27 (7)
C20—C19—Zr272.79 (12)C5—Zr1—C131.32 (7)
C18—C19—H19A125.8C6—Zr1—C1131.23 (7)
C20—C19—H19A125.8O3—Zr2—O197.76 (6)
Zr2—C19—H19A125.8O3—Zr2—C2082.80 (6)
C16—C20—C19107.82 (19)O1—Zr2—C2096.34 (6)
C16—C20—Zr274.44 (11)O3—Zr2—C16112.32 (6)
C19—C20—Zr275.36 (12)O1—Zr2—C1680.77 (6)
C16—C20—H20A125.5C20—Zr2—C1631.88 (7)
C19—C20—H20A125.5O3—Zr2—C1982.96 (6)
Zr2—C20—H20A125.5O1—Zr2—C19128.02 (7)
C25—C21—C22109.14 (18)C20—Zr2—C1931.85 (7)
C25—C21—Zr373.63 (11)C16—Zr2—C1952.45 (7)
C22—C21—Zr375.24 (11)O3—Zr2—C15110.86 (6)
C25—C21—H21A125.1O1—Zr2—C15131.10 (6)
C22—C21—H21A125.1C20—Zr2—C15125.11 (7)
Zr3—C21—H21A125.1C16—Zr2—C15119.93 (7)
C21—C22—C23105.90 (18)C19—Zr2—C1595.10 (7)
C21—C22—Si5125.24 (15)O3—Zr2—C1287.40 (6)
C23—C22—Si5128.86 (16)O1—Zr2—C1292.48 (7)
C21—C22—Zr372.76 (11)C20—Zr2—C12167.60 (7)
C23—C22—Zr374.28 (11)C16—Zr2—C12159.76 (7)
Si5—C22—Zr3118.30 (9)C19—Zr2—C12139.21 (7)
C24—C23—C22109.29 (19)C15—Zr2—C1252.07 (7)
C24—C23—Zr373.68 (12)O3—Zr2—C13117.41 (6)
C22—C23—Zr373.80 (11)O1—Zr2—C1379.81 (6)
C24—C23—H23A125.1C20—Zr2—C13159.70 (7)
C22—C23—H23A125.1C16—Zr2—C13128.38 (7)
Zr3—C23—H23A125.1C19—Zr2—C13144.98 (7)
C23—C24—C25107.60 (19)C15—Zr2—C1352.11 (7)
C23—C24—Zr374.89 (12)C12—Zr2—C1331.42 (7)
C25—C24—Zr372.72 (11)O3—Zr2—C14135.96 (6)
C23—C24—H24A125.8O1—Zr2—C14101.32 (6)
C25—C24—H24A125.8C20—Zr2—C14133.10 (7)
Zr3—C24—H24A125.8C16—Zr2—C14109.71 (7)
C21—C25—C24108.06 (19)C19—Zr2—C14113.81 (7)
C21—C25—Zr374.46 (11)C15—Zr2—C1432.06 (7)
C24—C25—Zr375.33 (12)C12—Zr2—C1452.68 (7)
C21—C25—H25A125.4C13—Zr2—C1431.77 (6)
C24—C25—H25A125.4O3—Zr2—C17133.93 (6)
Zr3—C25—H25A125.4O1—Zr2—C1799.86 (6)
C30—C26—C27107.76 (19)C20—Zr2—C1753.22 (7)
C30—C26—Zr373.50 (11)C16—Zr2—C1731.97 (6)
C27—C26—Zr374.84 (12)C19—Zr2—C1752.92 (7)
C30—C26—H26A125.7C15—Zr2—C1788.13 (7)
C27—C26—H26A125.7C12—Zr2—C17133.56 (7)
Zr3—C26—H26A125.7C13—Zr2—C17107.47 (7)
C28—C27—C26107.74 (19)C14—Zr2—C1780.95 (7)
C28—C27—Zr373.57 (11)O3—Zr2—C1183.73 (6)
C26—C27—Zr373.70 (12)O1—Zr2—C11123.97 (7)
C28—C27—H27A125.8C20—Zr2—C11138.84 (7)
C26—C27—H27A125.8C16—Zr2—C11149.66 (7)
Zr3—C27—H27A125.8C19—Zr2—C11107.84 (7)
C27—C28—C29109.43 (19)C15—Zr2—C1131.41 (7)
C27—C28—Zr375.27 (12)C12—Zr2—C1131.49 (7)
C29—C28—Zr373.53 (11)C13—Zr2—C1152.02 (7)
C27—C28—H28A125.0C14—Zr2—C1152.76 (7)
C29—C28—H28A125.0C17—Zr2—C11118.89 (7)
Zr3—C28—H28A125.0O3—Zr2—C18111.99 (6)
C28—C29—C30105.70 (18)O1—Zr2—C18130.52 (6)
C28—C29—Si6126.32 (16)C20—Zr2—C1852.23 (7)
C30—C29—Si6127.98 (16)C16—Zr2—C1852.00 (7)
C28—C29—Zr374.57 (11)C19—Zr2—C1831.36 (7)
C30—C29—Zr373.97 (11)C15—Zr2—C1874.14 (7)
Si6—C29—Zr3117.01 (9)C12—Zr2—C18126.13 (7)
C26—C30—C29109.36 (19)C13—Zr2—C18115.96 (7)
C26—C30—Zr375.14 (12)C14—Zr2—C1884.20 (7)
C29—C30—Zr374.01 (11)C17—Zr2—C1831.77 (7)
C26—C30—H30A125.0C11—Zr2—C1898.64 (7)
C29—C30—H30A125.0O2—Zr3—O398.26 (6)
Zr3—C30—H30A125.0O2—Zr3—C2583.62 (6)
Zr1—O1—Zr2142.22 (8)O3—Zr3—C2593.63 (6)
Zr2—O3—Zr3142.00 (7)O2—Zr3—C21113.33 (6)
Zr3—O2—Zr1141.73 (7)O3—Zr3—C2178.36 (6)
Si1—C40—H40A109.5C25—Zr3—C2131.91 (6)
Si1—C40—H40B109.5O2—Zr3—C2483.06 (6)
H40A—C40—H40B109.5O3—Zr3—C24125.43 (6)
Si1—C40—H40C109.5C25—Zr3—C2431.95 (7)
H40A—C40—H40C109.5C21—Zr3—C2452.64 (7)
H40B—C40—H40C109.5O2—Zr3—C30114.48 (6)
Si6—C50—H50A109.5O3—Zr3—C30129.74 (6)
Si6—C50—H50B109.5C25—Zr3—C30125.60 (7)
H50A—C50—H50B109.5C21—Zr3—C30117.36 (7)
Si6—C50—H50C109.5C24—Zr3—C3096.66 (7)
H50A—C50—H50C109.5O2—Zr3—C29136.44 (6)
H50B—C50—H50C109.5O3—Zr3—C2998.53 (6)
Si3—C44—H44A109.5C25—Zr3—C29134.73 (7)
Si3—C44—H44B109.5C21—Zr3—C29109.31 (6)
H44A—C44—H44B109.5C24—Zr3—C29117.62 (7)
Si3—C44—H44C109.5C30—Zr3—C2932.01 (6)
H44A—C44—H44C109.5O2—Zr3—C22134.40 (6)
H44B—C44—H44C109.5O3—Zr3—C2298.36 (6)
Si2—C42—H42A109.5C25—Zr3—C2253.19 (6)
Si2—C42—H42B109.5C21—Zr3—C2232.00 (6)
H42A—C42—H42B109.5C24—Zr3—C2252.99 (7)
Si2—C42—H42C109.5C30—Zr3—C2285.37 (7)
H42A—C42—H42C109.5C29—Zr3—C2281.87 (6)
H42B—C42—H42C109.5O2—Zr3—C28113.98 (6)
Si1—C41—H41A109.5O3—Zr3—C2880.70 (6)
Si1—C41—H41B109.5C25—Zr3—C28162.02 (7)
H41A—C41—H41B109.5C21—Zr3—C28130.29 (7)
Si1—C41—H41C109.5C24—Zr3—C28147.90 (7)
H41A—C41—H41C109.5C30—Zr3—C2851.98 (7)
H41B—C41—H41C109.5C29—Zr3—C2831.90 (6)
Si6—C51—H51A109.5C22—Zr3—C28110.47 (7)
Si6—C51—H51B109.5O2—Zr3—C23111.84 (6)
H51A—C51—H51B109.5O3—Zr3—C23128.84 (6)
Si6—C51—H51C109.5C25—Zr3—C2352.38 (7)
H51A—C51—H51C109.5C21—Zr3—C2352.28 (7)
H51B—C51—H51C109.5C24—Zr3—C2331.43 (7)
Si3—C45—H45A109.5C30—Zr3—C2373.62 (7)
Si3—C45—H45B109.5C29—Zr3—C2387.36 (7)
H45A—C45—H45B109.5C22—Zr3—C2331.92 (6)
Si3—C45—H45C109.5C28—Zr3—C23119.10 (7)
H45A—C45—H45C109.5O2—Zr3—C2685.69 (6)
H45B—C45—H45C109.5O3—Zr3—C26128.33 (7)
Si2—C43—H43A109.5C25—Zr3—C26137.80 (7)
Si2—C43—H43B109.5C21—Zr3—C26146.19 (7)
H43A—C43—H43B109.5C24—Zr3—C26106.23 (7)
Si2—C43—H43C109.5C30—Zr3—C2631.35 (7)
H43A—C43—H43C109.5C29—Zr3—C2652.79 (7)
H43B—C43—H43C109.5C22—Zr3—C26115.16 (7)
Si4—C46—H46A109.5C28—Zr3—C2651.89 (7)
Si4—C46—H46B109.5C23—Zr3—C2695.36 (7)
H46A—C46—H46B109.5O2—Zr3—C2785.56 (6)
Si4—C46—H46C109.5O3—Zr3—C2797.14 (7)
H46A—C46—H46C109.5C25—Zr3—C27165.72 (7)
H46B—C46—H46C109.5C21—Zr3—C27160.94 (7)
Si4—C47—H47A109.5C24—Zr3—C27137.04 (7)
Si4—C47—H47B109.5C30—Zr3—C2751.88 (7)
H47A—C47—H47B109.5C29—Zr3—C2752.62 (7)
Si4—C47—H47C109.5C22—Zr3—C27133.57 (7)
H47A—C47—H47C109.5C28—Zr3—C2731.17 (7)
H47B—C47—H47C109.5C23—Zr3—C27124.58 (7)
Si5—C49—H49A109.5C26—Zr3—C2731.45 (7)
Si5—C49—H49B109.5
C5—C1—C2—C30.9 (2)C19—C20—Zr2—O1174.69 (13)
Zr1—C1—C2—C365.70 (14)C19—C20—Zr2—C16113.65 (18)
C5—C1—C2—Zr166.62 (15)C16—C20—Zr2—C19113.65 (18)
C1—C2—C3—C41.1 (2)C16—C20—Zr2—C1591.41 (14)
Zr1—C2—C3—C468.05 (13)C19—C20—Zr2—C1522.24 (16)
C1—C2—C3—Si1178.56 (15)C16—C20—Zr2—C12163.9 (3)
Zr1—C2—C3—Si1111.57 (15)C19—C20—Zr2—C1250.2 (4)
C1—C2—C3—Zr166.99 (14)C16—C20—Zr2—C1316.7 (3)
C2—C3—C4—C50.8 (2)C19—C20—Zr2—C1397.0 (2)
Si1—C3—C4—C5178.80 (15)C16—C20—Zr2—C1450.95 (16)
Zr1—C3—C4—C568.06 (15)C19—C20—Zr2—C1462.70 (16)
C2—C3—C4—Zr168.88 (13)C16—C20—Zr2—C1736.55 (12)
Si1—C3—C4—Zr1110.74 (16)C19—C20—Zr2—C1777.10 (14)
C3—C4—C5—C10.3 (2)C16—C20—Zr2—C11130.06 (13)
Zr1—C4—C5—C167.18 (15)C19—C20—Zr2—C1116.41 (18)
C3—C4—C5—Zr166.91 (14)C16—C20—Zr2—C1876.77 (13)
C2—C1—C5—C40.4 (2)C19—C20—Zr2—C1836.88 (12)
Zr1—C1—C5—C466.00 (14)C20—C16—Zr2—O323.57 (14)
C2—C1—C5—Zr166.39 (14)C17—C16—Zr2—O3139.33 (12)
C10—C6—C7—C80.8 (2)C20—C16—Zr2—O1118.23 (13)
Si2—C6—C7—C8179.77 (15)C17—C16—Zr2—O1126.01 (13)
Zr1—C6—C7—C865.77 (15)C17—C16—Zr2—C20115.76 (18)
C10—C6—C7—Zr166.52 (13)C20—C16—Zr2—C1937.57 (12)
Si2—C6—C7—Zr1114.46 (16)C17—C16—Zr2—C1978.19 (13)
C6—C7—C8—C90.2 (2)C20—C16—Zr2—C15109.32 (13)
Zr1—C7—C8—C966.64 (15)C17—C16—Zr2—C156.44 (15)
C6—C7—C8—Zr166.46 (15)C20—C16—Zr2—C12170.07 (18)
C7—C8—C9—C100.5 (2)C17—C16—Zr2—C1254.3 (3)
Zr1—C8—C9—C1068.30 (14)C20—C16—Zr2—C13172.71 (12)
C7—C8—C9—Zr167.82 (15)C17—C16—Zr2—C1356.95 (15)
C8—C9—C10—C61.0 (2)C20—C16—Zr2—C14142.96 (12)
Zr1—C9—C10—C667.16 (14)C17—C16—Zr2—C1427.20 (14)
C8—C9—C10—Zr168.12 (15)C20—C16—Zr2—C17115.76 (18)
C7—C6—C10—C91.0 (2)C20—C16—Zr2—C1194.31 (17)
Si2—C6—C10—C9179.95 (15)C17—C16—Zr2—C1121.4 (2)
Zr1—C6—C10—C965.91 (14)C20—C16—Zr2—C1877.55 (14)
C7—C6—C10—Zr166.96 (14)C17—C16—Zr2—C1838.21 (12)
Si2—C6—C10—Zr1114.04 (16)C18—C19—Zr2—O3158.07 (14)
C15—C11—C12—C130.9 (2)C20—C19—Zr2—O387.67 (13)
Zr2—C11—C12—C1367.38 (14)C18—C19—Zr2—O1107.55 (13)
C15—C11—C12—Zr266.44 (14)C20—C19—Zr2—O16.71 (16)
C11—C12—C13—C140.9 (2)C18—C19—Zr2—C20114.26 (19)
Zr2—C12—C13—C1466.59 (14)C18—C19—Zr2—C1676.65 (14)
C11—C12—C13—Zr267.51 (14)C20—C19—Zr2—C1637.61 (12)
C12—C13—C14—C150.5 (2)C18—C19—Zr2—C1547.63 (14)
Zr2—C13—C14—C1567.11 (13)C20—C19—Zr2—C15161.89 (13)
C12—C13—C14—Si3178.46 (15)C18—C19—Zr2—C1280.37 (16)
Zr2—C13—C14—Si3114.96 (16)C20—C19—Zr2—C12165.37 (12)
C12—C13—C14—Zr266.58 (14)C18—C19—Zr2—C1328.9 (2)
C12—C11—C15—C140.6 (2)C20—C19—Zr2—C13143.12 (14)
Zr2—C11—C15—C1467.25 (14)C18—C19—Zr2—C1420.57 (15)
C12—C11—C15—Zr266.64 (14)C20—C19—Zr2—C14134.84 (13)
C13—C14—C15—C110.1 (2)C18—C19—Zr2—C1736.13 (12)
Si3—C14—C15—C11177.85 (15)C20—C19—Zr2—C1778.13 (14)
Zr2—C14—C15—C1167.55 (14)C18—C19—Zr2—C1177.00 (14)
C13—C14—C15—Zr267.49 (13)C20—C19—Zr2—C11168.73 (12)
Si3—C14—C15—Zr2114.60 (16)C20—C19—Zr2—C18114.26 (19)
C20—C16—C17—C181.2 (2)C11—C15—Zr2—O331.95 (15)
Zr2—C16—C17—C1867.65 (14)C14—C15—Zr2—O3147.22 (12)
C20—C16—C17—Si4179.68 (15)C11—C15—Zr2—O189.67 (14)
Zr2—C16—C17—Si4113.21 (16)C14—C15—Zr2—O125.60 (16)
C20—C16—C17—Zr266.46 (14)C11—C15—Zr2—C20127.92 (13)
C16—C17—C18—C191.0 (2)C14—C15—Zr2—C20116.81 (13)
Si4—C17—C18—C19179.85 (15)C11—C15—Zr2—C16165.46 (13)
Zr2—C17—C18—C1965.33 (15)C14—C15—Zr2—C1679.27 (14)
C16—C17—C18—Zr266.35 (13)C11—C15—Zr2—C19116.35 (14)
Si4—C17—C18—Zr2114.52 (16)C14—C15—Zr2—C19128.38 (13)
C17—C18—C19—C200.5 (2)C11—C15—Zr2—C1237.03 (13)
Zr2—C18—C19—C2066.08 (14)C14—C15—Zr2—C1278.24 (14)
C17—C18—C19—Zr265.60 (15)C11—C15—Zr2—C1377.18 (14)
C17—C16—C20—C190.9 (2)C14—C15—Zr2—C1338.09 (12)
Zr2—C16—C20—C1968.59 (14)C11—C15—Zr2—C14115.27 (19)
C17—C16—C20—Zr267.66 (14)C11—C15—Zr2—C17168.87 (14)
C18—C19—C20—C160.3 (2)C14—C15—Zr2—C1775.86 (13)
Zr2—C19—C20—C1667.96 (14)C14—C15—Zr2—C11115.27 (19)
C18—C19—C20—Zr267.70 (15)C11—C15—Zr2—C18139.91 (15)
C25—C21—C22—C231.0 (2)C14—C15—Zr2—C18104.82 (13)
Zr3—C21—C22—C2367.46 (14)C13—C12—Zr2—O3163.41 (13)
C25—C21—C22—Si5179.29 (14)C11—C12—Zr2—O382.24 (13)
Zr3—C21—C22—Si5112.86 (15)C13—C12—Zr2—O165.75 (13)
C25—C21—C22—Zr366.43 (14)C11—C12—Zr2—O1179.90 (13)
C21—C22—C23—C240.7 (2)C13—C12—Zr2—C20158.9 (3)
Si5—C22—C23—C24179.63 (15)C11—C12—Zr2—C2044.5 (4)
Zr3—C22—C23—C2465.69 (15)C13—C12—Zr2—C164.0 (3)
C21—C22—C23—Zr366.41 (13)C11—C12—Zr2—C16110.4 (2)
Si5—C22—C23—Zr3113.93 (16)C13—C12—Zr2—C19120.49 (14)
C22—C23—C24—C250.1 (2)C11—C12—Zr2—C196.15 (18)
Zr3—C23—C24—C2565.90 (14)C13—C12—Zr2—C1577.42 (13)
C22—C23—C24—Zr365.77 (15)C11—C12—Zr2—C1536.93 (12)
C22—C21—C25—C241.0 (2)C11—C12—Zr2—C13114.35 (19)
Zr3—C21—C25—C2468.45 (14)C13—C12—Zr2—C1436.61 (12)
C22—C21—C25—Zr367.48 (14)C11—C12—Zr2—C1477.74 (14)
C23—C24—C25—C210.5 (2)C13—C12—Zr2—C1740.37 (17)
Zr3—C24—C25—C2167.87 (14)C11—C12—Zr2—C1773.97 (16)
C23—C24—C25—Zr367.35 (14)C13—C12—Zr2—C11114.35 (19)
C30—C26—C27—C280.5 (2)C13—C12—Zr2—C1881.06 (15)
Zr3—C26—C27—C2866.23 (14)C11—C12—Zr2—C1833.29 (16)
C30—C26—C27—Zr366.69 (14)C12—C13—Zr2—O318.74 (15)
C26—C27—C28—C290.1 (2)C14—C13—Zr2—O3134.48 (12)
Zr3—C27—C28—C2966.20 (14)C12—C13—Zr2—O1112.26 (13)
C26—C27—C28—Zr366.32 (14)C14—C13—Zr2—O1132.00 (13)
C27—C28—C29—C300.6 (2)C12—C13—Zr2—C20167.11 (18)
Zr3—C28—C29—C3067.97 (13)C14—C13—Zr2—C2051.4 (3)
C27—C28—C29—Si6179.77 (15)C12—C13—Zr2—C16178.25 (12)
Zr3—C28—C29—Si6112.45 (15)C14—C13—Zr2—C1662.51 (15)
C27—C28—C29—Zr367.33 (14)C12—C13—Zr2—C19101.23 (16)
C27—C26—C30—C290.9 (2)C14—C13—Zr2—C1914.5 (2)
Zr3—C26—C30—C2966.72 (14)C12—C13—Zr2—C1577.28 (14)
C27—C26—C30—Zr367.59 (14)C14—C13—Zr2—C1538.46 (12)
C28—C29—C30—C260.9 (2)C14—C13—Zr2—C12115.74 (19)
Si6—C29—C30—C26179.49 (15)C12—C13—Zr2—C14115.74 (19)
Zr3—C29—C30—C2667.46 (15)C12—C13—Zr2—C17150.52 (12)
C28—C29—C30—Zr368.39 (13)C14—C13—Zr2—C1734.78 (14)
Si6—C29—C30—Zr3112.04 (16)C12—C13—Zr2—C1137.14 (13)
C2—C3—Si1—C40106.3 (2)C14—C13—Zr2—C1178.60 (14)
C4—C3—Si1—C4074.2 (2)C12—C13—Zr2—C18117.46 (13)
Zr1—C3—Si1—C40163.18 (12)C14—C13—Zr2—C181.71 (15)
C2—C3—Si1—C4113.1 (2)C13—C14—Zr2—O365.67 (15)
C4—C3—Si1—C41166.43 (19)C15—C14—Zr2—O346.70 (16)
Zr1—C3—Si1—C4177.42 (14)Si3—C14—Zr2—O3170.81 (8)
C2—C3—Si1—Si2131.27 (17)C13—C14—Zr2—O148.24 (13)
C4—C3—Si1—Si248.27 (18)C15—C14—Zr2—O1160.61 (12)
Zr1—C3—Si1—Si240.73 (10)Si3—C14—Zr2—O175.28 (11)
C10—C6—Si2—C4228.2 (2)C13—C14—Zr2—C20158.21 (12)
C7—C6—Si2—C42150.58 (19)C15—C14—Zr2—C2089.42 (15)
Zr1—C6—Si2—C42118.68 (13)Si3—C14—Zr2—C2034.69 (16)
C10—C6—Si2—C43148.61 (19)C13—C14—Zr2—C16132.38 (13)
C7—C6—Si2—C4330.2 (2)C15—C14—Zr2—C16115.25 (13)
Zr1—C6—Si2—C43120.92 (12)Si3—C14—Zr2—C168.86 (13)
C10—C6—Si2—Si191.96 (18)C13—C14—Zr2—C19170.96 (12)
C7—C6—Si2—Si189.24 (18)C15—C14—Zr2—C1958.59 (14)
Zr1—C6—Si2—Si11.49 (11)Si3—C14—Zr2—C1965.53 (13)
C3—Si1—Si2—C42141.35 (11)C13—C14—Zr2—C15112.37 (18)
C40—Si1—Si2—C4298.81 (13)Si3—C14—Zr2—C15124.12 (18)
C41—Si1—Si2—C4225.47 (14)C13—C14—Zr2—C1236.19 (12)
C3—Si1—Si2—C623.54 (10)C15—C14—Zr2—C1276.18 (14)
C40—Si1—Si2—C6143.37 (12)Si3—C14—Zr2—C12159.71 (15)
C41—Si1—Si2—C692.34 (12)C15—C14—Zr2—C13112.37 (18)
C3—Si1—Si2—C4392.92 (12)Si3—C14—Zr2—C13123.51 (18)
C40—Si1—Si2—C4326.91 (14)C13—C14—Zr2—C17146.57 (13)
C41—Si1—Si2—C43151.20 (14)C15—C14—Zr2—C17101.06 (13)
C13—C14—Si3—C4515.5 (2)Si3—C14—Zr2—C1723.05 (11)
C15—C14—Si3—C45162.00 (19)C13—C14—Zr2—C1176.07 (14)
Zr2—C14—Si3—C45106.91 (13)C15—C14—Zr2—C1136.30 (12)
C13—C14—Si3—C44134.99 (19)Si3—C14—Zr2—C11160.41 (15)
C15—C14—Si3—C4442.5 (2)C13—C14—Zr2—C18178.45 (13)
Zr2—C14—Si3—C44133.60 (12)C15—C14—Zr2—C1869.18 (13)
C13—C14—Si3—Si4104.20 (17)Si3—C14—Zr2—C1854.94 (11)
C15—C14—Si3—Si478.31 (18)C16—C17—Zr2—O356.83 (15)
Zr2—C14—Si3—Si412.79 (11)C18—C17—Zr2—O355.41 (15)
C16—C17—Si4—C46118.7 (2)Si4—C17—Zr2—O3179.71 (8)
C18—C17—Si4—C4660.3 (2)C16—C17—Zr2—O154.13 (13)
Zr2—C17—Si4—C46152.05 (14)C18—C17—Zr2—O1166.37 (12)
C16—C17—Si4—C471.7 (2)Si4—C17—Zr2—O169.33 (11)
C18—C17—Si4—C47179.4 (2)C16—C17—Zr2—C2036.44 (12)
Zr2—C17—Si4—C4787.60 (15)C18—C17—Zr2—C2075.80 (13)
C16—C17—Si4—Si3118.24 (17)Si4—C17—Zr2—C20159.90 (15)
C18—C17—Si4—Si362.80 (19)C18—C17—Zr2—C16112.23 (18)
Zr2—C17—Si4—Si328.99 (11)Si4—C17—Zr2—C16123.46 (18)
C45—Si3—Si4—C17126.52 (12)C16—C17—Zr2—C1976.59 (14)
C14—Si3—Si4—C179.62 (10)C18—C17—Zr2—C1935.65 (12)
C44—Si3—Si4—C17108.81 (11)Si4—C17—Zr2—C19159.95 (15)
C45—Si3—Si4—C46113.29 (16)C16—C17—Zr2—C15174.42 (13)
C14—Si3—Si4—C46129.81 (15)C18—C17—Zr2—C1562.19 (13)
C44—Si3—Si4—C4611.38 (16)Si4—C17—Zr2—C1562.12 (11)
C45—Si3—Si4—C4711.32 (15)C16—C17—Zr2—C12157.19 (12)
C14—Si3—Si4—C47105.58 (14)C18—C17—Zr2—C1290.57 (15)
C44—Si3—Si4—C47135.99 (15)Si4—C17—Zr2—C1233.73 (16)
C21—C22—Si5—C49131.19 (19)C16—C17—Zr2—C13136.46 (13)
C23—C22—Si5—C4948.4 (2)C18—C17—Zr2—C13111.31 (13)
Zr3—C22—Si5—C49140.63 (13)Si4—C17—Zr2—C1312.99 (13)
C21—C22—Si5—C4811.7 (2)C16—C17—Zr2—C14154.16 (13)
C23—C22—Si5—C48167.9 (2)C18—C17—Zr2—C1493.60 (13)
Zr3—C22—Si5—C4899.87 (14)Si4—C17—Zr2—C1430.70 (11)
C21—C22—Si5—Si6107.50 (16)C16—C17—Zr2—C11167.82 (12)
C23—C22—Si5—Si672.90 (19)C18—C17—Zr2—C1155.59 (14)
Zr3—C22—Si5—Si619.31 (11)Si4—C17—Zr2—C1168.71 (13)
C28—C29—Si6—C50121.20 (19)C16—C17—Zr2—C18112.23 (18)
C30—C29—Si6—C5058.3 (2)Si4—C17—Zr2—C18124.30 (18)
Zr3—C29—Si6—C50148.57 (13)C15—C11—Zr2—O3150.17 (14)
C28—C29—Si6—C510.7 (2)C12—C11—Zr2—O395.27 (13)
C30—C29—Si6—C51178.74 (19)C15—C11—Zr2—O1114.68 (13)
Zr3—C29—Si6—C5190.98 (14)C12—C11—Zr2—O10.12 (15)
C28—C29—Si6—Si5116.17 (17)C15—C11—Zr2—C2078.66 (16)
C30—C29—Si6—Si564.34 (19)C12—C11—Zr2—C20166.77 (12)
Zr3—C29—Si6—Si525.94 (11)C15—C11—Zr2—C1625.5 (2)
C22—Si5—Si6—C50124.48 (12)C12—C11—Zr2—C16140.07 (15)
C49—Si5—Si6—C506.38 (16)C15—C11—Zr2—C1969.65 (14)
C48—Si5—Si6—C50119.21 (14)C12—C11—Zr2—C19175.79 (13)
C22—Si5—Si6—C51111.07 (12)C12—C11—Zr2—C15114.56 (19)
C49—Si5—Si6—C51130.83 (15)C15—C11—Zr2—C12114.56 (19)
C48—Si5—Si6—C515.24 (14)C15—C11—Zr2—C1377.51 (14)
C22—Si5—Si6—C294.09 (10)C12—C11—Zr2—C1337.06 (12)
C49—Si5—Si6—C29114.02 (13)C15—C11—Zr2—C1437.09 (12)
C48—Si5—Si6—C29120.39 (12)C12—C11—Zr2—C1477.48 (14)
Zr2—O1—Zr1—O22.06 (13)C15—C11—Zr2—C1712.73 (16)
Zr2—O1—Zr1—C988.88 (13)C12—C11—Zr2—C17127.30 (13)
Zr2—O1—Zr1—C4142.66 (12)C15—C11—Zr2—C1838.80 (14)
Zr2—O1—Zr1—C3110.84 (13)C12—C11—Zr2—C18153.36 (13)
Zr2—O1—Zr1—C8120.71 (13)C19—C18—Zr2—O323.56 (14)
Zr2—O1—Zr1—C1079.64 (13)C17—C18—Zr2—O3140.25 (12)
Zr2—O1—Zr1—C7136.47 (12)C19—C18—Zr2—O198.90 (14)
Zr2—O1—Zr1—C285.63 (13)C17—C18—Zr2—O117.78 (16)
Zr2—O1—Zr1—C5131.99 (13)C19—C18—Zr2—C2037.49 (13)
Zr2—O1—Zr1—C6112.55 (13)C17—C18—Zr2—C2079.19 (13)
Zr2—O1—Zr1—C1100.64 (13)C19—C18—Zr2—C1678.22 (14)
Zr3—O2—Zr1—O11.20 (12)C17—C18—Zr2—C1638.46 (12)
Zr3—O2—Zr1—C988.27 (12)C17—C18—Zr2—C19116.69 (19)
Zr3—O2—Zr1—C4131.62 (11)C19—C18—Zr2—C15130.09 (14)
Zr3—O2—Zr1—C3136.99 (12)C17—C18—Zr2—C15113.22 (13)
Zr3—O2—Zr1—C888.21 (13)C19—C18—Zr2—C12127.11 (13)
Zr3—O2—Zr1—C10117.62 (12)C17—C18—Zr2—C12116.21 (13)
Zr3—O2—Zr1—C7126.79 (12)C19—C18—Zr2—C13162.05 (13)
Zr3—O2—Zr1—C2109.38 (12)C17—C18—Zr2—C1381.26 (13)
Zr3—O2—Zr1—C590.61 (13)C19—C18—Zr2—C14161.15 (14)
Zr3—O2—Zr1—C6140.80 (12)C17—C18—Zr2—C1482.17 (13)
Zr3—O2—Zr1—C183.82 (12)C19—C18—Zr2—C17116.69 (19)
C10—C9—Zr1—O1164.25 (13)C19—C18—Zr2—C11110.25 (13)
C8—C9—Zr1—O182.00 (13)C17—C18—Zr2—C11133.06 (13)
C10—C9—Zr1—O266.34 (13)Zr1—O2—Zr3—O32.45 (12)
C8—C9—Zr1—O2179.91 (13)Zr1—O2—Zr3—C2590.30 (12)
C10—C9—Zr1—C475.78 (15)Zr1—O2—Zr3—C2178.38 (13)
C8—C9—Zr1—C437.97 (16)Zr1—O2—Zr3—C24122.47 (12)
C10—C9—Zr1—C334.90 (17)Zr1—O2—Zr3—C30143.35 (11)
C8—C9—Zr1—C378.85 (15)Zr1—O2—Zr3—C29114.18 (12)
C10—C9—Zr1—C8113.75 (19)Zr1—O2—Zr3—C22107.89 (12)
C8—C9—Zr1—C10113.75 (19)Zr1—O2—Zr3—C2885.90 (13)
C10—C9—Zr1—C776.73 (13)Zr1—O2—Zr3—C23135.36 (11)
C8—C9—Zr1—C737.01 (13)Zr1—O2—Zr3—C26130.59 (12)
C10—C9—Zr1—C20.0 (3)Zr1—O2—Zr3—C2799.04 (12)
C8—C9—Zr1—C2113.8 (2)Zr2—O3—Zr3—O21.73 (13)
C10—C9—Zr1—C5114.94 (14)Zr2—O3—Zr3—C2582.34 (12)
C8—C9—Zr1—C51.19 (18)Zr2—O3—Zr3—C21110.52 (12)
C10—C9—Zr1—C636.36 (12)Zr2—O3—Zr3—C2485.61 (13)
C8—C9—Zr1—C677.39 (14)Zr2—O3—Zr3—C30133.44 (11)
C10—C9—Zr1—C1150.0 (3)Zr2—O3—Zr3—C29141.39 (12)
C8—C9—Zr1—C136.2 (4)Zr2—O3—Zr3—C22135.65 (12)
C5—C4—Zr1—O120.79 (15)Zr2—O3—Zr3—C28114.84 (12)
C3—C4—Zr1—O1136.18 (12)Zr2—O3—Zr3—C23125.11 (12)
C5—C4—Zr1—O2105.35 (14)Zr2—O3—Zr3—C2692.76 (13)
C3—C4—Zr1—O210.04 (16)Zr2—O3—Zr3—C2788.26 (12)
C5—C4—Zr1—C9126.71 (14)C21—C25—Zr3—O2158.97 (13)
C3—C4—Zr1—C9117.90 (13)C24—C25—Zr3—O287.11 (12)
C5—C4—Zr1—C3115.40 (19)C21—C25—Zr3—O361.05 (13)
C5—C4—Zr1—C8107.48 (14)C24—C25—Zr3—O3174.97 (12)
C3—C4—Zr1—C8137.13 (13)C24—C25—Zr3—C21113.92 (18)
C5—C4—Zr1—C10160.28 (13)C21—C25—Zr3—C24113.92 (18)
C3—C4—Zr1—C1084.33 (13)C21—C25—Zr3—C3085.39 (14)
C5—C4—Zr1—C7125.91 (14)C24—C25—Zr3—C3028.53 (15)
C3—C4—Zr1—C7118.69 (13)C21—C25—Zr3—C2944.73 (16)
C5—C4—Zr1—C277.03 (14)C24—C25—Zr3—C2969.19 (15)
C3—C4—Zr1—C238.36 (12)C21—C25—Zr3—C2236.68 (12)
C3—C4—Zr1—C5115.40 (19)C24—C25—Zr3—C2277.24 (13)
C5—C4—Zr1—C6157.58 (14)C21—C25—Zr3—C289.7 (3)
C3—C4—Zr1—C687.03 (13)C24—C25—Zr3—C28104.2 (2)
C5—C4—Zr1—C137.00 (13)C21—C25—Zr3—C2377.06 (13)
C3—C4—Zr1—C178.39 (13)C24—C25—Zr3—C2336.86 (12)
C2—C3—Zr1—O148.80 (15)C21—C25—Zr3—C26124.67 (13)
C4—C3—Zr1—O163.02 (15)C24—C25—Zr3—C2610.75 (17)
Si1—C3—Zr1—O1173.05 (8)C21—C25—Zr3—C27160.0 (2)
C2—C3—Zr1—O260.32 (12)C24—C25—Zr3—C2746.1 (3)
C4—C3—Zr1—O2172.14 (12)C25—C21—Zr3—O222.85 (14)
Si1—C3—Zr1—O263.94 (10)C22—C21—Zr3—O2138.38 (11)
C2—C3—Zr1—C9159.16 (12)C25—C21—Zr3—O3116.92 (13)
C4—C3—Zr1—C989.02 (15)C22—C21—Zr3—O3127.55 (12)
Si1—C3—Zr1—C934.90 (15)C22—C21—Zr3—C25115.52 (18)
C2—C3—Zr1—C4111.82 (18)C25—C21—Zr3—C2437.49 (12)
Si1—C3—Zr1—C4123.92 (17)C22—C21—Zr3—C2478.03 (13)
C2—C3—Zr1—C8163.54 (12)C25—C21—Zr3—C30114.14 (13)
C4—C3—Zr1—C851.72 (15)C22—C21—Zr3—C301.38 (14)
Si1—C3—Zr1—C872.20 (12)C25—C21—Zr3—C29148.01 (12)
C2—C3—Zr1—C10140.91 (12)C22—C21—Zr3—C2932.48 (13)
C4—C3—Zr1—C10107.27 (13)C25—C21—Zr3—C22115.52 (18)
Si1—C3—Zr1—C1016.65 (12)C25—C21—Zr3—C28176.08 (12)
C2—C3—Zr1—C7169.01 (13)C22—C21—Zr3—C2860.56 (15)
C4—C3—Zr1—C757.18 (13)C25—C21—Zr3—C2377.43 (14)
Si1—C3—Zr1—C766.74 (11)C22—C21—Zr3—C2338.09 (12)
C4—C3—Zr1—C2111.82 (18)C25—C21—Zr3—C2696.94 (16)
Si1—C3—Zr1—C2124.26 (17)C22—C21—Zr3—C2618.58 (19)
C2—C3—Zr1—C575.64 (13)C25—C21—Zr3—C27165.1 (2)
C4—C3—Zr1—C536.19 (12)C22—C21—Zr3—C2749.5 (3)
Si1—C3—Zr1—C5160.11 (14)C23—C24—Zr3—O2156.61 (13)
C2—C3—Zr1—C6160.33 (13)C25—C24—Zr3—O289.06 (12)
C4—C3—Zr1—C687.84 (13)C23—C24—Zr3—O3108.16 (13)
Si1—C3—Zr1—C636.08 (10)C25—C24—Zr3—O36.17 (15)
C2—C3—Zr1—C135.99 (12)C23—C24—Zr3—C25114.33 (18)
C4—C3—Zr1—C175.83 (13)C23—C24—Zr3—C2176.89 (14)
Si1—C3—Zr1—C1160.25 (14)C25—C24—Zr3—C2137.44 (12)
C7—C8—Zr1—O1150.79 (14)C23—C24—Zr3—C3042.65 (14)
C9—C8—Zr1—O195.17 (13)C25—C24—Zr3—C30156.98 (12)
C7—C8—Zr1—O2114.15 (13)C23—C24—Zr3—C2917.13 (15)
C9—C8—Zr1—O20.11 (16)C25—C24—Zr3—C29131.45 (12)
C7—C8—Zr1—C9114.0 (2)C23—C24—Zr3—C2236.41 (12)
C7—C8—Zr1—C435.53 (14)C25—C24—Zr3—C2277.92 (13)
C9—C8—Zr1—C4149.57 (13)C23—C24—Zr3—C2831.4 (2)
C7—C8—Zr1—C310.52 (16)C25—C24—Zr3—C28145.73 (13)
C9—C8—Zr1—C3124.56 (13)C25—C24—Zr3—C23114.33 (18)
C7—C8—Zr1—C1076.68 (14)C23—C24—Zr3—C2673.17 (14)
C9—C8—Zr1—C1037.36 (12)C25—C24—Zr3—C26172.50 (12)
C9—C8—Zr1—C7114.0 (2)C23—C24—Zr3—C2780.79 (16)
C7—C8—Zr1—C228.3 (2)C25—C24—Zr3—C27164.88 (12)
C9—C8—Zr1—C2142.30 (15)C26—C30—Zr3—O225.05 (15)
C7—C8—Zr1—C566.79 (15)C29—C30—Zr3—O2140.69 (11)
C9—C8—Zr1—C5179.18 (13)C26—C30—Zr3—O3100.68 (14)
C7—C8—Zr1—C636.36 (13)C29—C30—Zr3—O314.97 (15)
C9—C8—Zr1—C677.68 (14)C26—C30—Zr3—C25125.17 (13)
C7—C8—Zr1—C177.36 (16)C29—C30—Zr3—C25119.18 (12)
C9—C8—Zr1—C1168.60 (12)C26—C30—Zr3—C21161.56 (12)
C9—C10—Zr1—O117.76 (15)C29—C30—Zr3—C2182.79 (13)
C6—C10—Zr1—O1133.81 (12)C26—C30—Zr3—C24110.43 (13)
C9—C10—Zr1—O2111.12 (13)C29—C30—Zr3—C24133.92 (12)
C6—C10—Zr1—O2132.83 (13)C26—C30—Zr3—C29115.65 (19)
C6—C10—Zr1—C9116.05 (19)C26—C30—Zr3—C22162.30 (14)
C9—C10—Zr1—C4121.12 (13)C29—C30—Zr3—C2282.06 (12)
C6—C10—Zr1—C45.07 (15)C26—C30—Zr3—C2877.13 (14)
C9—C10—Zr1—C3154.62 (12)C29—C30—Zr3—C2838.52 (12)
C6—C10—Zr1—C338.57 (14)C26—C30—Zr3—C23132.04 (14)
C9—C10—Zr1—C837.67 (13)C29—C30—Zr3—C23112.31 (13)
C6—C10—Zr1—C878.38 (14)C29—C30—Zr3—C26115.65 (19)
C9—C10—Zr1—C777.76 (14)C26—C30—Zr3—C2737.23 (13)
C6—C10—Zr1—C738.28 (12)C29—C30—Zr3—C2778.42 (13)
C9—C10—Zr1—C2179.98 (12)C28—C29—Zr3—O255.01 (15)
C6—C10—Zr1—C263.97 (15)C30—C29—Zr3—O256.79 (15)
C9—C10—Zr1—C5104.63 (15)Si6—C29—Zr3—O2178.31 (8)
C6—C10—Zr1—C511.41 (19)C28—C29—Zr3—O356.62 (13)
C9—C10—Zr1—C6116.05 (19)C30—C29—Zr3—O3168.42 (12)
C9—C10—Zr1—C1161.46 (18)Si6—C29—Zr3—O366.68 (11)
C6—C10—Zr1—C145.4 (3)C28—C29—Zr3—C25160.42 (12)
C8—C7—Zr1—O131.15 (15)C30—C29—Zr3—C2587.78 (14)
C6—C7—Zr1—O1147.47 (12)Si6—C29—Zr3—C2537.12 (15)
C8—C7—Zr1—O289.56 (15)C28—C29—Zr3—C21137.21 (12)
C6—C7—Zr1—O226.76 (15)C30—C29—Zr3—C21111.00 (13)
C8—C7—Zr1—C937.64 (13)Si6—C29—Zr3—C2113.91 (12)
C6—C7—Zr1—C978.68 (13)C28—C29—Zr3—C24165.64 (12)
C8—C7—Zr1—C4143.18 (15)C30—C29—Zr3—C2453.85 (14)
C6—C7—Zr1—C4100.50 (13)Si6—C29—Zr3—C2471.06 (12)
C8—C7—Zr1—C3171.01 (14)C28—C29—Zr3—C30111.80 (18)
C6—C7—Zr1—C372.67 (13)Si6—C29—Zr3—C30124.90 (18)
C6—C7—Zr1—C8116.32 (19)C28—C29—Zr3—C22153.92 (13)
C8—C7—Zr1—C1078.10 (15)C30—C29—Zr3—C2294.29 (13)
C6—C7—Zr1—C1038.22 (12)Si6—C29—Zr3—C2230.62 (10)
C8—C7—Zr1—C2164.25 (13)C30—C29—Zr3—C28111.80 (18)
C6—C7—Zr1—C279.43 (14)Si6—C29—Zr3—C28123.30 (18)
C8—C7—Zr1—C5118.19 (14)C28—C29—Zr3—C23174.48 (13)
C6—C7—Zr1—C5125.49 (13)C30—C29—Zr3—C2362.69 (13)
C8—C7—Zr1—C6116.32 (19)Si6—C29—Zr3—C2362.22 (11)
C8—C7—Zr1—C1127.20 (14)C28—C29—Zr3—C2675.72 (13)
C6—C7—Zr1—C1116.48 (13)C30—C29—Zr3—C2636.08 (12)
C1—C2—Zr1—O129.74 (14)Si6—C29—Zr3—C26160.98 (14)
C3—C2—Zr1—O1145.61 (11)C28—C29—Zr3—C2735.87 (12)
C1—C2—Zr1—O2124.87 (13)C30—C29—Zr3—C2775.92 (13)
C3—C2—Zr1—O2119.25 (12)Si6—C29—Zr3—C27159.17 (14)
C1—C2—Zr1—C9167.24 (19)C21—C22—Zr3—O258.61 (15)
C3—C2—Zr1—C951.4 (3)C23—C22—Zr3—O254.05 (15)
C1—C2—Zr1—C477.07 (14)Si5—C22—Zr3—O2179.88 (8)
C3—C2—Zr1—C438.81 (12)C21—C22—Zr3—O351.70 (12)
C1—C2—Zr1—C3115.88 (19)C23—C22—Zr3—O3164.36 (12)
C1—C2—Zr1—C886.19 (19)Si5—C22—Zr3—O369.57 (11)
C3—C2—Zr1—C829.7 (2)C21—C22—Zr3—C2536.57 (12)
C1—C2—Zr1—C10167.21 (12)C23—C22—Zr3—C2576.09 (13)
C3—C2—Zr1—C1051.34 (15)Si5—C22—Zr3—C25157.85 (14)
C1—C2—Zr1—C7102.98 (14)C23—C22—Zr3—C21112.66 (18)
C3—C2—Zr1—C712.89 (15)Si5—C22—Zr3—C21121.27 (17)
C1—C2—Zr1—C536.88 (13)C21—C22—Zr3—C2476.84 (13)
C3—C2—Zr1—C579.00 (13)C23—C22—Zr3—C2435.82 (12)
C1—C2—Zr1—C6136.73 (13)Si5—C22—Zr3—C24161.89 (14)
C3—C2—Zr1—C620.86 (14)C21—C22—Zr3—C30178.77 (12)
C3—C2—Zr1—C1115.88 (19)C23—C22—Zr3—C3066.11 (13)
C4—C5—Zr1—O1161.34 (13)Si5—C22—Zr3—C3059.96 (11)
C1—C5—Zr1—O184.28 (13)C21—C22—Zr3—C29149.20 (13)
C4—C5—Zr1—O2101.39 (14)C23—C22—Zr3—C2998.14 (13)
C1—C5—Zr1—O212.98 (16)Si5—C22—Zr3—C2927.93 (10)
C4—C5—Zr1—C980.29 (16)C21—C22—Zr3—C28134.84 (12)
C1—C5—Zr1—C9165.33 (12)C23—C22—Zr3—C28112.50 (13)
C1—C5—Zr1—C4114.37 (19)Si5—C22—Zr3—C2813.57 (12)
C4—C5—Zr1—C337.09 (12)C21—C22—Zr3—C23112.66 (18)
C1—C5—Zr1—C377.29 (14)Si5—C22—Zr3—C23126.07 (18)
C4—C5—Zr1—C879.63 (14)C21—C22—Zr3—C26168.70 (11)
C1—C5—Zr1—C8165.99 (13)C23—C22—Zr3—C2656.04 (14)
C4—C5—Zr1—C1030.09 (19)Si5—C22—Zr3—C2670.02 (12)
C1—C5—Zr1—C10144.46 (13)C21—C22—Zr3—C27159.95 (12)
C4—C5—Zr1—C750.97 (14)C23—C22—Zr3—C2787.39 (15)
C1—C5—Zr1—C7165.34 (13)Si5—C22—Zr3—C2738.67 (15)
C4—C5—Zr1—C277.55 (14)C27—C28—Zr3—O225.96 (14)
C1—C5—Zr1—C236.82 (12)C29—C28—Zr3—O2141.84 (11)
C4—C5—Zr1—C623.70 (15)C27—C28—Zr3—O3120.93 (13)
C1—C5—Zr1—C6138.08 (13)C29—C28—Zr3—O3123.20 (13)
C4—C5—Zr1—C1114.37 (19)C27—C28—Zr3—C25166.3 (2)
C10—C6—Zr1—O166.34 (15)C29—C28—Zr3—C2550.5 (3)
C7—C6—Zr1—O146.02 (15)C27—C28—Zr3—C21173.07 (12)
Si2—C6—Zr1—O1169.39 (8)C29—C28—Zr3—C2157.19 (15)
C10—C6—Zr1—O247.16 (13)C27—C28—Zr3—C2491.45 (17)
C7—C6—Zr1—O2159.52 (12)C29—C28—Zr3—C2424.4 (2)
Si2—C6—Zr1—O277.11 (11)C27—C28—Zr3—C3077.21 (14)
C10—C6—Zr1—C936.21 (13)C29—C28—Zr3—C3038.67 (12)
C7—C6—Zr1—C976.16 (14)C27—C28—Zr3—C29115.88 (19)
Si2—C6—Zr1—C9160.48 (15)C27—C28—Zr3—C22143.56 (13)
C10—C6—Zr1—C4175.28 (14)C29—C28—Zr3—C2227.68 (14)
C7—C6—Zr1—C472.36 (13)C27—C28—Zr3—C23109.57 (13)
Si2—C6—Zr1—C451.01 (11)C29—C28—Zr3—C236.31 (15)
C10—C6—Zr1—C3142.73 (13)C27—C28—Zr3—C2637.07 (13)
C7—C6—Zr1—C3104.90 (13)C29—C28—Zr3—C2678.81 (13)
Si2—C6—Zr1—C318.46 (11)C29—C28—Zr3—C27115.88 (19)
C10—C6—Zr1—C876.51 (14)C24—C23—Zr3—O225.13 (14)
C7—C6—Zr1—C835.85 (12)C22—C23—Zr3—O2141.45 (12)
Si2—C6—Zr1—C8159.22 (15)C24—C23—Zr3—O396.31 (14)
C7—C6—Zr1—C10112.36 (18)C22—C23—Zr3—O320.02 (16)
Si2—C6—Zr1—C10124.27 (19)C24—C23—Zr3—C2537.50 (12)
C10—C6—Zr1—C7112.36 (18)C22—C23—Zr3—C2578.83 (13)
Si2—C6—Zr1—C7123.37 (18)C24—C23—Zr3—C2178.14 (14)
C10—C6—Zr1—C2131.78 (13)C22—C23—Zr3—C2138.19 (11)
C7—C6—Zr1—C2115.85 (13)C22—C23—Zr3—C24116.32 (19)
Si2—C6—Zr1—C27.51 (13)C24—C23—Zr3—C30135.46 (14)
C10—C6—Zr1—C5172.49 (12)C22—C23—Zr3—C30108.22 (13)
C7—C6—Zr1—C560.12 (14)C24—C23—Zr3—C29164.86 (13)
Si2—C6—Zr1—C563.24 (12)C22—C23—Zr3—C2978.82 (13)
C10—C6—Zr1—C1160.02 (12)C24—C23—Zr3—C22116.32 (19)
C7—C6—Zr1—C187.62 (15)C24—C23—Zr3—C28161.53 (12)
Si2—C6—Zr1—C135.74 (15)C22—C23—Zr3—C2882.15 (14)
C2—C1—Zr1—O1152.33 (13)C24—C23—Zr3—C26112.62 (13)
C5—C1—Zr1—O192.94 (13)C22—C23—Zr3—C26131.06 (13)
C2—C1—Zr1—O255.23 (13)C24—C23—Zr3—C27125.21 (13)
C5—C1—Zr1—O2169.96 (13)C22—C23—Zr3—C27118.47 (13)
C2—C1—Zr1—C9161.6 (3)C30—C26—Zr3—O2157.27 (13)
C5—C1—Zr1—C946.9 (4)C27—C26—Zr3—O288.54 (13)
C2—C1—Zr1—C477.62 (14)C30—C26—Zr3—O3105.60 (14)
C5—C1—Zr1—C437.11 (12)C27—C26—Zr3—O38.59 (16)
C2—C1—Zr1—C336.63 (12)C30—C26—Zr3—C2581.69 (16)
C5—C1—Zr1—C378.10 (14)C27—C26—Zr3—C25164.13 (12)
C2—C1—Zr1—C8134.50 (13)C30—C26—Zr3—C2130.32 (19)
C5—C1—Zr1—C819.77 (17)C27—C26—Zr3—C21144.50 (13)
C2—C1—Zr1—C1028.4 (3)C30—C26—Zr3—C2475.79 (14)
C5—C1—Zr1—C1086.4 (2)C27—C26—Zr3—C24170.03 (12)
C2—C1—Zr1—C797.21 (14)C27—C26—Zr3—C30114.19 (19)
C5—C1—Zr1—C717.52 (16)C30—C26—Zr3—C2936.87 (12)
C5—C1—Zr1—C2114.73 (19)C27—C26—Zr3—C2977.32 (13)
C2—C1—Zr1—C5114.73 (19)C30—C26—Zr3—C2219.56 (15)
C2—C1—Zr1—C658.30 (16)C27—C26—Zr3—C22133.75 (12)
C5—C1—Zr1—C656.43 (16)C30—C26—Zr3—C2877.48 (14)
Zr3—O3—Zr2—O10.11 (13)C27—C26—Zr3—C2836.71 (12)
Zr3—O3—Zr2—C2095.57 (12)C30—C26—Zr3—C2345.70 (14)
Zr3—O3—Zr2—C1683.28 (13)C27—C26—Zr3—C23159.89 (13)
Zr3—O3—Zr2—C19127.67 (13)C30—C26—Zr3—C27114.19 (19)
Zr3—O3—Zr2—C15139.52 (11)C28—C27—Zr3—O2156.35 (13)
Zr3—O3—Zr2—C1292.04 (12)C26—C27—Zr3—O288.99 (13)
Zr3—O3—Zr2—C1382.39 (13)C28—C27—Zr3—O358.56 (13)
Zr3—O3—Zr2—C14115.10 (12)C26—C27—Zr3—O3173.22 (12)
Zr3—O3—Zr2—C17111.90 (12)C28—C27—Zr3—C25162.8 (2)
Zr3—O3—Zr2—C11123.42 (13)C26—C27—Zr3—C2548.1 (3)
Zr3—O3—Zr2—C18139.77 (11)C28—C27—Zr3—C2116.4 (3)
Zr1—O1—Zr2—O32.42 (13)C26—C27—Zr3—C2198.3 (2)
Zr1—O1—Zr2—C2081.14 (13)C28—C27—Zr3—C24128.79 (13)
Zr1—O1—Zr2—C16109.06 (13)C26—C27—Zr3—C2414.12 (17)
Zr1—O1—Zr2—C1984.70 (14)C28—C27—Zr3—C3077.56 (14)
Zr1—O1—Zr2—C15129.00 (12)C26—C27—Zr3—C3037.10 (12)
Zr1—O1—Zr2—C1290.13 (13)C28—C27—Zr3—C2936.75 (12)
Zr1—O1—Zr2—C13119.01 (13)C26—C27—Zr3—C2977.91 (14)
Zr1—O1—Zr2—C14142.52 (12)C28—C27—Zr3—C2250.18 (17)
Zr1—O1—Zr2—C17134.83 (12)C26—C27—Zr3—C2264.48 (16)
Zr1—O1—Zr2—C1190.07 (13)C26—C27—Zr3—C28114.66 (19)
Zr1—O1—Zr2—C18125.44 (12)C28—C27—Zr3—C2390.09 (14)
C16—C20—Zr2—O3158.10 (13)C26—C27—Zr3—C2324.57 (16)
C19—C20—Zr2—O388.25 (13)C28—C27—Zr3—C26114.66 (19)
C16—C20—Zr2—O161.04 (13)

Experimental details

Crystal data
Chemical formula[Zr3(C14H20Si2)3O3]
Mr1055.10
Crystal system, space groupMonoclinic, P21/n
Temperature (K)174
a, b, c (Å)8.5399 (7), 26.667 (2), 20.9072 (18)
β (°) 95.783 (1)
V3)4737.1 (7)
Z4
Radiation typeMo Kα
µ (mm1)0.84
Crystal size (mm)0.81 × 0.19 × 0.18
Data collection
DiffractometerBruker SMART CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 2001)
Tmin, Tmax0.560, 0.860
No. of measured, independent and
observed [I > 2σ(I)] reflections
126251, 11796, 10301
Rint0.047
(sin θ/λ)max1)0.668
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.027, 0.069, 1.02
No. of reflections11796
No. of parameters499
No. of restraints18
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.60, 0.30

Computer programs: SMART-NT (Bruker, 2007), SAINT-Plus-NT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), ORTEP-3 (Farrugia, 1997).

 

Acknowledgements

Financial support from the DFG is gratefully acknowlegded.

References

First citationAtwood, J. L., Bynum, R. V. & Rogers, R. D. (1982). J. Crystallogr. Spectrosc. Res. 12, 239–244.  CrossRef Google Scholar
First citationBruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.  Google Scholar
First citationBruker (2007). SMART-NT and SAINT-Plus-NT. Bruker AXS Inc., Madison, Wisconsin, USA.  Google Scholar
First citationChiesi-Villa, A., Fachinetti, G., Floriani, C. & Guastini, C. (1979). J. Am. Chem. Soc. 101, 1767–1775.  Google Scholar
First citationFarrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  CrossRef IUCr Journals Google Scholar
First citationMikhailova, O. A., Minacheva, M. H., Burlakov, V. V., Shur, V. B., Pisarevsky, A. P., Yanovsky, A. I. & Struchkov, Yu. T. (1993). Acta Cryst. C49, 1345–1347.  CSD CrossRef CAS Web of Science IUCr Journals Google Scholar
First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals Google Scholar

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