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The title compound, [Zr(C7H7)3(C15H17)], (I), crystallizes from light petroleum with two independent mol­ecules in the asymmetric unit. Whereas in the parent mol­ecule, Zr([eta]5-C5H5)(CH2Ph)3, all three Zr-CH2Ph angles are equal, in (I), they differ significantly. In spite of their different environments, both independent mol­ecules in (I) exhibit a small, an expected, and a large Zr-CH2Ph angle. The angles are similar to those of the closely related tri­benzyl­[[eta]5-(benzyl­di­methyl­silyl)­cyclo­penta­dienyl]­zirconium complex. The smallest Zr-CH2Ph angle and the consequently relatively short Zr...Cipso distance are indicative of [eta]2-bonding of the benzyl group.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100006089/qa0288sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100006089/qa0288Isup2.hkl
Contains datablock I

CCDC reference: 146082

Computing details top

Data collection: SMART (Siemens, 1995); cell refinement: SMART; data reduction: SAINT (Siemens, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).

(η5-(2-(p-tolyl)prop-2-yl)cyclopentadienyl)-tribenzylzirconium top
Crystal data top
[Zr(C7H7)3(C15H17)]F(000) = 2352
Mr = 561.88Dx = 1.313 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 25.0892 (18) ÅCell parameters from 14107 reflections
b = 11.0572 (8) Åθ = 1.9–28.0°
c = 22.0033 (15) ŵ = 0.41 mm1
β = 111.395 (2)°T = 100 K
V = 5683.4 (7) Å3Prism, yellow
Z = 80.53 × 0.42 × 0.11 mm
Data collection top
Siemens SMART
diffractometer
13434 independent reflections
Radiation source: fine-focus sealed tube9028 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.128
CCD ω scansθmax = 28.0°, θmin = 1.9°
Absorption correction: ψ scan
(XPREP; Siemens, 1995)
h = 2133
Tmin = 0.844, Tmax = 0.956k = 1414
49130 measured reflectionsl = 2826
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)] = 0.044Hydrogen site location: mixed
wR(F2) = 0.100H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0403P)2]
where P = (Fo2 + 2Fc2)/3
13434 reflections(Δ/σ)max = 0.001
715 parametersΔρmax = 0.77 e Å3
0 restraintsΔρmin = 1.15 e Å3
Special details top

Experimental. The crystal was mounted on a glass rod and cooled by a cold N2 gas stream. Rint of 0.128 is probably due to the fact that the data was collected with a CCD detector with a correspondingly high redundancy.

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
C10.00458 (9)0.8090 (2)0.40595 (12)0.0180 (5)
C1'0.47419 (9)0.7212 (2)0.41298 (13)0.0206 (6)
C20.00522 (9)0.8255 (2)0.34239 (13)0.0189 (5)
H20.02380.80300.30370.023*
C2'0.48298 (10)0.7037 (2)0.34595 (13)0.0225 (6)
H2'0.51540.72640.31070.027*
C30.05691 (10)0.8813 (2)0.34729 (13)0.0223 (6)
H30.06750.90380.31260.027*
C3'0.43415 (10)0.6461 (2)0.34201 (14)0.0236 (6)
H3'0.42920.62230.30390.028*
C40.08977 (10)0.8970 (2)0.41395 (13)0.0246 (6)
H40.12620.93050.43120.029*
C4'0.39428 (10)0.6309 (2)0.40586 (14)0.0263 (6)
H4'0.35800.59680.41730.032*
C50.05748 (10)0.8530 (2)0.44995 (13)0.0220 (6)
H50.06910.85290.49520.026*
C5'0.41889 (10)0.6764 (2)0.44960 (13)0.0233 (6)
H5'0.40170.67690.49490.028*
C60.04800 (10)0.7679 (2)0.42002 (13)0.0221 (6)
C6'0.52008 (10)0.7671 (2)0.43763 (13)0.0217 (6)
C70.03706 (11)0.7730 (3)0.49349 (13)0.0278 (6)
H7A0.00670.71820.51650.042*
H7B0.07130.75030.50060.042*
H7C0.02640.85380.50930.042*
C7'0.49796 (10)0.7676 (3)0.51239 (12)0.0279 (6)
H7'10.48430.68840.52850.042*
H7'20.52850.79000.52670.042*
H7'30.46720.82480.52880.042*
C80.06484 (10)0.6398 (2)0.39465 (13)0.0260 (6)
H8A0.07320.63780.34850.039*
H8B0.09810.61530.40330.039*
H8C0.03380.58550.41620.039*
C8'0.53848 (10)0.8946 (2)0.41174 (14)0.0274 (6)
H8'10.50560.94680.42480.041*
H8'20.56590.92460.42920.041*
H8'30.55550.89260.36500.041*
C90.09636 (10)0.8592 (2)0.38606 (12)0.0215 (6)
C9'0.57162 (10)0.6779 (2)0.41393 (13)0.0225 (6)
C100.15310 (10)0.8242 (3)0.35481 (14)0.0283 (6)
H100.16260.74270.35290.034*
C10'0.62687 (10)0.7165 (3)0.40445 (14)0.0316 (7)
H10'0.63350.79740.41090.038*
C110.19577 (10)0.9087 (3)0.32641 (14)0.0301 (7)
H110.23330.88240.30580.036*
C11'0.67235 (11)0.6351 (3)0.38547 (15)0.0351 (7)
H11'0.70900.66310.37900.042*
C120.18390 (10)1.0315 (3)0.32788 (13)0.0270 (6)
C12'0.66458 (10)0.5141 (3)0.37597 (13)0.0285 (6)
C130.12721 (10)1.0666 (2)0.35971 (13)0.0249 (6)
H130.11781.14820.36220.030*
C13'0.60917 (10)0.4756 (3)0.38682 (13)0.0273 (6)
H13'0.60240.39430.38140.033*
C140.08450 (10)0.9819 (2)0.38779 (12)0.0243 (6)
H140.04701.00810.40830.029*
C14'0.56355 (10)0.5564 (2)0.40560 (13)0.0251 (6)
H14'0.52690.52810.41270.030*
C150.23065 (11)1.1220 (3)0.29601 (15)0.0370 (7)
H15A0.21931.19990.31580.056*
H15B0.26521.09680.30160.056*
H15C0.23721.12700.25030.056*
C15'0.71388 (11)0.4248 (3)0.35314 (15)0.0396 (8)
H15D0.71540.38010.38990.059*
H15E0.70830.37000.32220.059*
H15F0.74920.46790.33290.059*
C160.16926 (10)0.7075 (3)0.37806 (14)0.0236 (6)
C16'0.46204 (11)0.9524 (3)0.29623 (14)0.0255 (6)
C170.17362 (9)0.8054 (2)0.33404 (13)0.0216 (6)
C17'0.43788 (9)1.0762 (2)0.30560 (12)0.0225 (6)
C180.14364 (10)0.7996 (3)0.26632 (13)0.0284 (6)
H180.12240.73080.24840.034*
C18'0.45638 (10)1.1635 (2)0.33950 (13)0.0262 (6)
H18'0.48461.14310.35580.031*
C190.14501 (11)0.8942 (3)0.22551 (14)0.0321 (7)
H190.12430.88870.18090.039*
C19'0.43385 (11)1.2798 (3)0.34944 (14)0.0309 (7)
H19'0.44671.33570.37260.037*
C200.17688 (11)0.9965 (3)0.25055 (14)0.0332 (7)
H200.17781.06020.22330.040*
C20'0.39220 (10)1.3127 (2)0.32492 (14)0.0290 (7)
H20'0.37721.39070.33110.035*
C210.20784 (10)1.0026 (2)0.31762 (15)0.0311 (7)
H210.22991.07070.33510.037*
C21'0.37328 (10)1.2280 (2)0.29120 (13)0.0275 (6)
H21'0.34531.24910.27470.033*
C220.20609 (10)0.9090 (2)0.35808 (13)0.0246 (6)
H220.22710.91500.40260.029*
C22'0.39563 (10)1.1119 (2)0.28172 (13)0.0243 (6)
H22'0.38221.05630.25890.029*
C230.03338 (11)0.5757 (3)0.30084 (14)0.0249 (6)
C23'0.38497 (11)0.9626 (3)0.47763 (14)0.0255 (6)
C240.05762 (10)0.4522 (2)0.31210 (12)0.0214 (6)
C24'0.32456 (10)0.9563 (2)0.48570 (12)0.0233 (6)
C250.10615 (9)0.4200 (2)0.29851 (12)0.0228 (6)
H250.12340.47760.28090.027*
C25'0.30070 (10)1.0363 (2)0.45273 (13)0.0248 (6)
H25'0.32211.10190.43020.030*
C260.12923 (10)0.3043 (2)0.31068 (13)0.0258 (6)
H260.16150.28560.30120.031*
C26'0.24605 (10)1.0187 (3)0.45347 (14)0.0312 (7)
H26'0.23111.07280.43140.037*
C270.10458 (10)0.2170 (2)0.33669 (13)0.0270 (6)
H270.12010.13970.34510.032*
C27'0.21318 (11)0.9227 (3)0.48619 (15)0.0362 (8)
H27'0.17670.91100.48570.043*
C280.05614 (11)0.2462 (2)0.35018 (13)0.0282 (6)
H280.03880.18770.36710.034*
C28'0.23511 (11)0.8439 (3)0.51985 (15)0.0385 (8)
H28'0.21270.78040.54340.046*
C290.03377 (10)0.3613 (2)0.33864 (13)0.0243 (6)
H290.00180.37940.34880.029*
C29'0.28983 (11)0.8588 (2)0.51880 (14)0.0305 (7)
H29'0.30430.80310.54050.037*
C300.08257 (11)0.5656 (3)0.48134 (14)0.0258 (6)
C30'0.32755 (11)0.8171 (3)0.34800 (15)0.0256 (6)
C310.14472 (10)0.5626 (2)0.50287 (13)0.0239 (6)
C31'0.32877 (9)0.7179 (2)0.30227 (13)0.0218 (6)
C320.17936 (11)0.6512 (2)0.54461 (13)0.0279 (6)
H320.16240.70710.56350.033*
C32'0.36419 (11)0.7221 (3)0.23607 (13)0.0295 (7)
H32'0.38670.79010.21980.035*
C330.23750 (11)0.6583 (2)0.55854 (14)0.0323 (7)
H330.25930.71630.58760.039*
C33'0.36616 (11)0.6267 (3)0.19453 (14)0.0355 (7)
H33'0.39010.63160.15090.043*
C340.26347 (11)0.5784 (3)0.52889 (14)0.0338 (7)
H340.30240.58450.53680.041*
C34'0.33338 (11)0.5246 (3)0.21670 (15)0.0361 (7)
H34'0.33520.46060.18860.043*
C350.23102 (11)0.4903 (3)0.48790 (14)0.0333 (7)
H350.24850.43570.46890.040*
C35'0.29761 (11)0.5193 (3)0.28187 (15)0.0320 (7)
H35'0.27480.45140.29750.038*
C360.17261 (11)0.4816 (2)0.47443 (13)0.0283 (6)
H360.15150.42150.44630.034*
C36'0.29547 (10)0.6140 (2)0.32376 (14)0.0252 (6)
H36'0.27130.60840.36730.030*
H16A0.1736 (12)0.632 (3)0.3658 (15)0.046 (10)*
H16B0.2009 (9)0.710 (2)0.4229 (12)0.015 (6)*
H16C0.4604 (11)0.912 (3)0.2610 (14)0.036 (9)*
H16D0.4997 (12)0.951 (2)0.2964 (13)0.040 (8)*
H23A0.0038 (11)0.572 (2)0.2941 (12)0.022 (7)*
H23B0.0407 (10)0.618 (2)0.2683 (13)0.022 (7)*
H23C0.4001 (10)1.037 (3)0.4652 (13)0.028 (8)*
H23D0.3949 (11)0.921 (3)0.5110 (14)0.036 (8)*
H30A0.0650 (10)0.492 (2)0.4639 (13)0.029 (7)*
H30B0.0674 (9)0.605 (2)0.5091 (11)0.009 (6)*
H30C0.2902 (11)0.820 (2)0.3863 (13)0.032 (8)*
H30D0.3292 (11)0.889 (3)0.3277 (13)0.031 (8)*
Zr10.084476 (9)0.67666 (2)0.393830 (12)0.01870 (7)
Zr1'0.401236 (9)0.85037 (2)0.384167 (12)0.01936 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0201 (12)0.0152 (13)0.0191 (14)0.0015 (9)0.0079 (10)0.0016 (12)
C1'0.0192 (12)0.0196 (14)0.0218 (15)0.0024 (9)0.0059 (10)0.0010 (12)
C20.0178 (12)0.0167 (13)0.0212 (14)0.0036 (9)0.0058 (10)0.0017 (12)
C2'0.0194 (12)0.0196 (14)0.0274 (16)0.0049 (9)0.0071 (11)0.0026 (13)
C30.0266 (13)0.0168 (14)0.0268 (16)0.0052 (10)0.0135 (11)0.0068 (13)
C3'0.0292 (14)0.0180 (14)0.0258 (16)0.0048 (10)0.0128 (11)0.0072 (13)
C40.0217 (13)0.0193 (14)0.0317 (16)0.0011 (10)0.0087 (11)0.0012 (13)
C4'0.0235 (13)0.0186 (14)0.0379 (18)0.0052 (10)0.0126 (12)0.0021 (13)
C50.0261 (13)0.0203 (14)0.0172 (14)0.0003 (10)0.0052 (10)0.0047 (12)
C5'0.0230 (13)0.0208 (14)0.0242 (15)0.0015 (10)0.0064 (11)0.0038 (13)
C60.0245 (13)0.0237 (15)0.0200 (15)0.0019 (10)0.0103 (11)0.0007 (13)
C6'0.0219 (12)0.0196 (14)0.0237 (15)0.0026 (10)0.0082 (11)0.0005 (12)
C70.0327 (14)0.0305 (16)0.0225 (16)0.0024 (11)0.0128 (12)0.0017 (14)
C7'0.0241 (13)0.0337 (17)0.0272 (16)0.0006 (11)0.0108 (11)0.0029 (14)
C80.0291 (14)0.0238 (15)0.0260 (16)0.0043 (11)0.0112 (12)0.0004 (13)
C8'0.0260 (13)0.0237 (15)0.0341 (17)0.0021 (11)0.0127 (12)0.0031 (14)
C90.0237 (13)0.0273 (15)0.0159 (14)0.0004 (10)0.0101 (10)0.0023 (12)
C9'0.0239 (13)0.0253 (15)0.0185 (14)0.0025 (10)0.0078 (10)0.0033 (13)
C100.0282 (14)0.0280 (16)0.0330 (17)0.0047 (11)0.0163 (12)0.0036 (14)
C10'0.0287 (14)0.0294 (16)0.0381 (18)0.0032 (11)0.0137 (13)0.0004 (15)
C110.0175 (13)0.0384 (18)0.0357 (18)0.0020 (11)0.0113 (12)0.0014 (15)
C11'0.0194 (13)0.0426 (19)0.044 (2)0.0021 (12)0.0127 (12)0.0005 (16)
C120.0261 (14)0.0366 (17)0.0218 (15)0.0053 (11)0.0129 (11)0.0024 (14)
C12'0.0244 (14)0.0351 (17)0.0238 (15)0.0041 (11)0.0063 (11)0.0058 (14)
C130.0294 (14)0.0243 (15)0.0230 (15)0.0005 (11)0.0118 (11)0.0012 (13)
C13'0.0320 (14)0.0262 (16)0.0229 (16)0.0011 (11)0.0092 (12)0.0040 (13)
C140.0240 (13)0.0282 (16)0.0198 (15)0.0001 (10)0.0070 (11)0.0036 (13)
C14'0.0249 (13)0.0272 (16)0.0249 (16)0.0024 (10)0.0112 (11)0.0021 (13)
C150.0276 (15)0.0426 (19)0.0405 (19)0.0051 (12)0.0119 (13)0.0001 (16)
C15'0.0320 (16)0.043 (2)0.043 (2)0.0074 (13)0.0132 (14)0.0040 (17)
C160.0217 (13)0.0217 (16)0.0246 (16)0.0026 (10)0.0053 (11)0.0023 (14)
C16'0.0232 (14)0.0255 (16)0.0253 (17)0.0011 (10)0.0056 (12)0.0004 (14)
C170.0178 (12)0.0234 (15)0.0254 (15)0.0056 (10)0.0100 (10)0.0043 (13)
C17'0.0168 (12)0.0282 (15)0.0181 (14)0.0031 (10)0.0013 (10)0.0051 (13)
C180.0220 (13)0.0330 (17)0.0303 (17)0.0001 (11)0.0096 (12)0.0003 (14)
C18'0.0241 (13)0.0308 (16)0.0245 (16)0.0037 (11)0.0096 (11)0.0055 (13)
C190.0298 (15)0.0432 (19)0.0254 (16)0.0062 (12)0.0125 (12)0.0076 (15)
C19'0.0315 (15)0.0283 (16)0.0327 (18)0.0067 (11)0.0115 (13)0.0018 (14)
C200.0334 (15)0.0346 (18)0.0365 (19)0.0090 (12)0.0186 (13)0.0140 (16)
C20'0.0271 (14)0.0219 (15)0.0305 (17)0.0005 (11)0.0015 (12)0.0007 (14)
C210.0280 (14)0.0246 (16)0.0437 (19)0.0006 (11)0.0166 (13)0.0011 (15)
C21'0.0151 (12)0.0335 (16)0.0308 (17)0.0019 (10)0.0047 (11)0.0051 (14)
C220.0191 (12)0.0287 (16)0.0255 (16)0.0012 (10)0.0076 (11)0.0003 (13)
C22'0.0230 (13)0.0271 (15)0.0185 (15)0.0060 (10)0.0024 (10)0.0020 (13)
C230.0238 (15)0.0259 (16)0.0240 (16)0.0007 (11)0.0076 (12)0.0038 (14)
C23'0.0260 (14)0.0246 (16)0.0243 (16)0.0004 (11)0.0072 (12)0.0001 (14)
C240.0237 (13)0.0226 (14)0.0131 (14)0.0034 (10)0.0009 (10)0.0056 (12)
C24'0.0254 (13)0.0214 (14)0.0172 (14)0.0011 (10)0.0008 (10)0.0089 (12)
C250.0211 (13)0.0261 (15)0.0180 (14)0.0037 (10)0.0032 (10)0.0025 (12)
C25'0.0228 (13)0.0238 (15)0.0233 (15)0.0006 (10)0.0031 (11)0.0046 (13)
C260.0207 (13)0.0304 (16)0.0233 (15)0.0009 (10)0.0045 (11)0.0041 (13)
C26'0.0268 (14)0.0301 (17)0.0345 (18)0.0078 (11)0.0086 (12)0.0123 (15)
C270.0283 (14)0.0249 (15)0.0226 (15)0.0023 (11)0.0030 (11)0.0023 (13)
C27'0.0207 (14)0.0352 (18)0.046 (2)0.0022 (12)0.0047 (13)0.0208 (16)
C280.0349 (15)0.0259 (16)0.0211 (15)0.0082 (11)0.0072 (12)0.0001 (14)
C28'0.0306 (15)0.0247 (16)0.040 (2)0.0073 (11)0.0110 (13)0.0102 (15)
C290.0222 (13)0.0320 (16)0.0191 (15)0.0032 (10)0.0082 (10)0.0074 (13)
C29'0.0315 (15)0.0228 (15)0.0268 (17)0.0018 (11)0.0019 (12)0.0026 (14)
C300.0319 (15)0.0234 (16)0.0198 (16)0.0013 (12)0.0070 (12)0.0038 (14)
C30'0.0239 (14)0.0220 (16)0.0291 (17)0.0041 (11)0.0075 (12)0.0023 (14)
C310.0317 (14)0.0196 (14)0.0155 (14)0.0010 (10)0.0027 (11)0.0086 (12)
C31'0.0190 (12)0.0259 (15)0.0233 (15)0.0052 (10)0.0110 (11)0.0048 (13)
C320.0337 (15)0.0234 (15)0.0209 (15)0.0056 (11)0.0034 (11)0.0021 (13)
C32'0.0285 (14)0.0342 (17)0.0256 (16)0.0010 (11)0.0094 (12)0.0018 (14)
C330.0351 (15)0.0236 (16)0.0260 (17)0.0005 (11)0.0033 (12)0.0006 (14)
C33'0.0310 (15)0.053 (2)0.0217 (16)0.0092 (13)0.0086 (12)0.0105 (16)
C340.0257 (14)0.0320 (17)0.0342 (18)0.0042 (11)0.0003 (12)0.0069 (15)
C34'0.0334 (15)0.0389 (19)0.0393 (19)0.0101 (13)0.0171 (14)0.0203 (16)
C350.0375 (16)0.0279 (16)0.0292 (17)0.0118 (12)0.0060 (13)0.0061 (15)
C35'0.0291 (14)0.0275 (16)0.045 (2)0.0017 (11)0.0206 (13)0.0028 (15)
C360.0342 (15)0.0210 (15)0.0231 (16)0.0021 (11)0.0027 (12)0.0031 (13)
C36'0.0224 (13)0.0305 (16)0.0258 (16)0.0010 (10)0.0125 (11)0.0011 (14)
Zr10.01835 (12)0.01805 (14)0.01742 (14)0.00055 (9)0.00382 (9)0.00170 (11)
Zr1'0.01684 (12)0.01983 (14)0.01948 (14)0.00036 (9)0.00431 (9)0.00150 (11)
Geometric parameters (Å, º) top
C1—C51.413 (3)C17—C221.393 (3)
C1—C21.416 (3)C17—C181.404 (4)
C1—C61.530 (3)C17'—C18'1.399 (4)
C1—Zr12.573 (2)C17'—C22'1.401 (3)
C1'—C5'1.416 (3)C18—C191.388 (4)
C1'—C2'1.423 (4)C18—H180.9300
C1'—C6'1.527 (3)C18'—C19'1.389 (4)
C1'—Zr1'2.576 (2)C18'—H18'0.9300
C2—C31.404 (3)C19—C201.378 (4)
C2—Zr12.510 (2)C19—H190.9300
C2—H20.9300C19'—C20'1.388 (4)
C2'—C3'1.411 (3)C19'—H19'0.9300
C2'—Zr1'2.507 (2)C20—C211.396 (4)
C2'—H2'0.9300C20—H200.9300
C3—C41.407 (4)C20'—C21'1.382 (4)
C3—Zr12.476 (2)C20'—H20'0.9300
C3—H30.9300C21—C221.377 (4)
C3'—C4'1.406 (4)C21—H210.9300
C3'—Zr1'2.467 (2)C21'—C22'1.386 (4)
C3'—H3'0.9300C21'—H21'0.9300
C4—C51.410 (3)C22—H220.9300
C4—Zr12.471 (3)C22'—H22'0.9300
C4—H40.9300C23—C241.478 (4)
C4'—C5'1.412 (3)C23—Zr12.272 (3)
C4'—Zr1'2.467 (3)C23—H23A0.89 (2)
C4'—H4'0.9300C23—H23B0.93 (3)
C5—Zr12.529 (2)C23'—C24'1.462 (4)
C5—H50.9300C23'—Zr1'2.307 (3)
C5'—Zr1'2.536 (3)C23'—H23C0.90 (3)
C5'—H5'0.9300C23'—H23D0.97 (3)
C6—C81.525 (3)C24—C251.402 (3)
C6—C71.539 (3)C24—C291.402 (3)
C6—C91.545 (3)C24'—C25'1.408 (4)
C6'—C8'1.528 (3)C24'—C29'1.410 (3)
C6'—C7'1.532 (4)C24'—Zr1'2.632 (2)
C6'—C9'1.557 (3)C25—C261.389 (4)
C7—H7A0.9600C25—H250.9300
C7—H7B0.9600C25'—C26'1.379 (3)
C7—H7C0.9600C25'—H25'0.9300
C7'—H7'10.9600C26—C271.378 (4)
C7'—H7'20.9600C26—H260.9300
C7'—H7'30.9600C26'—C27'1.375 (4)
C8—H8A0.9600C26'—H26'0.9300
C8—H8B0.9600C27—C281.390 (4)
C8—H8C0.9600C27—H270.9300
C8'—H8'10.9600C27'—C28'1.381 (4)
C8'—H8'20.9600C27'—H27'0.9300
C8'—H8'30.9600C28—C291.377 (4)
C9—C141.387 (4)C28—H280.9300
C9—C101.391 (3)C28'—C29'1.374 (4)
C9'—C14'1.380 (4)C28'—H28'0.9300
C9'—C10'1.391 (3)C29—H290.9300
C10—C111.386 (4)C29'—H29'0.9300
C10—H100.9300C30—C311.456 (4)
C10'—C11'1.393 (4)C30—Zr12.299 (3)
C10'—H10'0.9300C30—H30A0.94 (3)
C11—C121.388 (4)C30—H30B0.94 (2)
C11—H110.9300C30'—C31'1.480 (4)
C11'—C12'1.378 (4)C30'—Zr1'2.293 (3)
C11'—H11'0.9300C30'—H30C1.01 (3)
C12—C131.392 (3)C30'—H30D0.90 (3)
C12—C151.506 (4)C31—C321.406 (3)
C12'—C13'1.389 (3)C31—C361.415 (4)
C12'—C15'1.518 (4)C31—Zr12.643 (2)
C13—C141.387 (3)C31'—C36'1.398 (3)
C13—H130.9300C31'—C32'1.403 (4)
C13'—C14'1.391 (3)C32—C331.379 (4)
C13'—H13'0.9300C32—H320.9300
C14—H140.9300C32'—C33'1.385 (4)
C14'—H14'0.9300C32'—H32'0.9300
C15—H15A0.9600C33—C341.393 (4)
C15—H15B0.9600C33—H330.9300
C15—H15C0.9600C33'—C34'1.376 (4)
C15'—H15D0.9600C33'—H33'0.9300
C15'—H15E0.9600C34—C351.374 (4)
C15'—H15F0.9600C34—H340.9300
C16—C171.483 (4)C34'—C35'1.388 (4)
C16—Zr12.302 (2)C34'—H34'0.9300
C16—H16A0.90 (3)C35—C361.389 (4)
C16—H16B1.02 (2)C35—H350.9300
C16'—C17'1.480 (4)C35'—C36'1.383 (4)
C16'—Zr1'2.278 (3)C35'—H35'0.9300
C16'—H16C0.91 (3)C36—H360.9300
C16'—H16D0.95 (3)C36'—H36'0.9300
C5—C1—C2106.6 (2)C20'—C21'—C22'120.6 (3)
C5—C1—C6128.8 (2)C20'—C21'—H21'119.7
C2—C1—C6124.0 (2)C22'—C21'—H21'119.7
C5—C1—Zr172.19 (13)C21—C22—C17121.7 (3)
C2—C1—Zr171.38 (13)C21—C22—H22119.2
C6—C1—Zr1127.85 (16)C17—C22—H22119.2
C5'—C1'—C2'106.9 (2)C21'—C22'—C17'121.6 (2)
C5'—C1'—C6'128.6 (2)C21'—C22'—H22'119.2
C2'—C1'—C6'124.2 (2)C17'—C22'—H22'119.2
C5'—C1'—Zr1'72.38 (14)C24—C23—Zr1103.91 (17)
C2'—C1'—Zr1'71.08 (13)C24—C23—H23A109.3 (16)
C6'—C1'—Zr1'126.79 (17)Zr1—C23—H23A112.6 (16)
C3—C2—C1108.9 (2)C24—C23—H23B114.2 (16)
C3—C2—Zr172.29 (13)Zr1—C23—H23B103.9 (16)
C1—C2—Zr176.29 (13)H23A—C23—H23B113 (2)
C3—C2—H2125.6C24'—C23'—Zr1'85.48 (16)
C1—C2—H2125.6C24'—C23'—H23C112.6 (16)
Zr1—C2—H2117.7Zr1'—C23'—H23C107.5 (17)
C3'—C2'—C1'108.4 (2)C24'—C23'—H23D115.2 (16)
C3'—C2'—Zr1'71.97 (13)Zr1'—C23'—H23D114.1 (16)
C1'—C2'—Zr1'76.45 (14)H23C—C23'—H23D117 (2)
C3'—C2'—H2'125.8C25—C24—C29116.3 (2)
C1'—C2'—H2'125.8C25—C24—C23122.4 (2)
Zr1'—C2'—H2'117.7C29—C24—C23121.3 (2)
C2—C3—C4107.9 (2)C25'—C24'—C29'116.6 (2)
C2—C3—Zr175.00 (14)C25'—C24'—C23'121.6 (2)
C4—C3—Zr173.31 (15)C29'—C24'—C23'121.1 (3)
C2—C3—H3126.0C25'—C24'—Zr1'99.13 (16)
C4—C3—H3126.0C29'—C24'—Zr1'102.73 (16)
Zr1—C3—H3117.6C23'—C24'—Zr1'60.90 (14)
C4'—C3'—C2'108.0 (2)C26—C25—C24121.8 (2)
C4'—C3'—Zr1'73.46 (15)C26—C25—H25119.1
C2'—C3'—Zr1'75.07 (14)C24—C25—H25119.1
C4'—C3'—H3'126.0C26'—C25'—C24'120.8 (2)
C2'—C3'—H3'126.0C26'—C25'—H25'119.6
Zr1'—C3'—H3'117.5C24'—C25'—H25'119.6
C3—C4—C5107.7 (2)C27—C26—C25120.4 (2)
C3—C4—Zr173.64 (15)C27—C26—H26119.8
C5—C4—Zr175.87 (15)C25—C26—H26119.8
C3—C4—H4126.1C27'—C26'—C25'121.3 (3)
C5—C4—H4126.1C27'—C26'—H26'119.4
Zr1—C4—H4116.5C25'—C26'—H26'119.4
C3'—C4'—C5'108.0 (2)C26—C27—C28119.1 (2)
C3'—C4'—Zr1'73.42 (15)C26—C27—H27120.5
C5'—C4'—Zr1'76.31 (15)C28—C27—H27120.5
C3'—C4'—H4'126.0C26'—C27'—C28'119.2 (3)
C5'—C4'—H4'126.0C26'—C27'—H27'120.4
Zr1'—C4'—H4'116.4C28'—C27'—H27'120.4
C4—C5—C1108.8 (2)C29—C28—C27120.3 (2)
C4—C5—Zr171.39 (14)C29—C28—H28119.9
C1—C5—Zr175.66 (14)C27—C28—H28119.9
C4—C5—H5125.6C29'—C28'—C27'120.4 (3)
C1—C5—H5125.6C29'—C28'—H28'119.8
Zr1—C5—H5119.1C27'—C28'—H28'119.8
C4'—C5'—C1'108.6 (2)C28—C29—C24122.2 (2)
C4'—C5'—Zr1'70.94 (15)C28—C29—H29118.9
C1'—C5'—Zr1'75.48 (15)C24—C29—H29118.9
C4'—C5'—H5'125.7C28'—C29'—C24'121.7 (3)
C1'—C5'—H5'125.7C28'—C29'—H29'119.2
Zr1'—C5'—H5'119.6C24'—C29'—H29'119.2
C8—C6—C1110.3 (2)C31—C30—Zr186.43 (16)
C8—C6—C7109.8 (2)C31—C30—H30A113.7 (15)
C1—C6—C7111.4 (2)Zr1—C30—H30A105.8 (17)
C8—C6—C9111.5 (2)C31—C30—H30B116.1 (14)
C1—C6—C9106.9 (2)Zr1—C30—H30B115.9 (14)
C7—C6—C9107.0 (2)H30A—C30—H30B115 (2)
C1'—C6'—C8'109.8 (2)C31'—C30'—Zr1'122.36 (17)
C1'—C6'—C7'110.98 (19)C31'—C30'—H30C112.2 (15)
C8'—C6'—C7'109.8 (2)Zr1'—C30'—H30C109.0 (15)
C1'—C6'—C9'108.2 (2)C31'—C30'—H30D109.1 (18)
C8'—C6'—C9'111.01 (19)Zr1'—C30'—H30D97.6 (16)
C7'—C6'—C9'107.1 (2)H30C—C30'—H30D104 (2)
C6—C7—H7A109.5C32—C31—C36116.3 (2)
C6—C7—H7B109.5C32—C31—C30122.0 (2)
H7A—C7—H7B109.5C36—C31—C30121.0 (2)
C6—C7—H7C109.5C32—C31—Zr1105.84 (17)
H7A—C7—H7C109.5C36—C31—Zr196.43 (16)
H7B—C7—H7C109.5C30—C31—Zr160.23 (14)
C6'—C7'—H7'1109.5C36'—C31'—C32'116.9 (3)
C6'—C7'—H7'2109.5C36'—C31'—C30'121.1 (2)
H7'1—C7'—H7'2109.5C32'—C31'—C30'122.0 (2)
C6'—C7'—H7'3109.5C33—C32—C31122.5 (3)
H7'1—C7'—H7'3109.5C33—C32—H32118.8
H7'2—C7'—H7'3109.5C31—C32—H32118.8
C6—C8—H8A109.5C33'—C32'—C31'121.1 (3)
C6—C8—H8B109.5C33'—C32'—H32'119.4
H8A—C8—H8B109.5C31'—C32'—H32'119.4
C6—C8—H8C109.5C32—C33—C34119.8 (3)
H8A—C8—H8C109.5C32—C33—H33120.1
H8B—C8—H8C109.5C34—C33—H33120.1
C6'—C8'—H8'1109.5C34'—C33'—C32'121.2 (3)
C6'—C8'—H8'2109.5C34'—C33'—H33'119.4
H8'1—C8'—H8'2109.5C32'—C33'—H33'119.4
C6'—C8'—H8'3109.5C35—C34—C33119.4 (3)
H8'1—C8'—H8'3109.5C35—C34—H34120.3
H8'2—C8'—H8'3109.5C33—C34—H34120.3
C14—C9—C10117.1 (2)C33'—C34'—C35'118.6 (3)
C14—C9—C6120.2 (2)C33'—C34'—H34'120.7
C10—C9—C6122.6 (2)C35'—C34'—H34'120.7
C14'—C9'—C10'117.7 (2)C34—C35—C36121.1 (3)
C14'—C9'—C6'121.1 (2)C34—C35—H35119.5
C10'—C9'—C6'121.1 (2)C36—C35—H35119.5
C11—C10—C9121.2 (3)C36'—C35'—C34'120.7 (3)
C11—C10—H10119.4C36'—C35'—H35'119.7
C9—C10—H10119.4C34'—C35'—H35'119.7
C9'—C10'—C11'120.6 (3)C35—C36—C31121.0 (3)
C9'—C10'—H10'119.7C35—C36—H36119.5
C11'—C10'—H10'119.7C31—C36—H36119.5
C10—C11—C12121.6 (2)C35'—C36'—C31'121.6 (3)
C10—C11—H11119.2C35'—C36'—H36'119.2
C12—C11—H11119.2C31'—C36'—H36'119.2
C12'—C11'—C10'121.8 (2)C23—Zr1—C30108.33 (11)
C12'—C11'—H11'119.1C23—Zr1—C16100.71 (10)
C10'—C11'—H11'119.1C30—Zr1—C16120.53 (9)
C11—C12—C13117.1 (2)C23—Zr1—C4128.43 (10)
C11—C12—C15121.0 (2)C30—Zr1—C4113.12 (10)
C13—C12—C15121.9 (3)C16—Zr1—C483.62 (9)
C11'—C12'—C13'117.4 (2)C23—Zr1—C395.50 (10)
C11'—C12'—C15'122.6 (2)C30—Zr1—C3138.29 (10)
C13'—C12'—C15'120.1 (3)C16—Zr1—C386.36 (9)
C14—C13—C12121.2 (3)C4—Zr1—C333.04 (8)
C14—C13—H13119.4C23—Zr1—C279.76 (9)
C12—C13—H13119.4C30—Zr1—C2118.21 (9)
C12'—C13'—C14'121.1 (3)C16—Zr1—C2117.29 (9)
C12'—C13'—H13'119.4C4—Zr1—C254.30 (8)
C14'—C13'—H13'119.4C3—Zr1—C232.70 (8)
C9—C14—C13121.7 (2)C23—Zr1—C5130.91 (9)
C9—C14—H14119.2C30—Zr1—C584.93 (10)
C13—C14—H14119.2C16—Zr1—C5112.73 (9)
C9'—C14'—C13'121.3 (2)C4—Zr1—C532.74 (8)
C9'—C14'—H14'119.3C3—Zr1—C554.07 (9)
C13'—C14'—H14'119.3C2—Zr1—C553.52 (8)
C12—C15—H15A109.5C23—Zr1—C199.67 (9)
C12—C15—H15B109.5C30—Zr1—C187.82 (9)
H15A—C15—H15B109.5C16—Zr1—C1136.80 (9)
C12—C15—H15C109.5C4—Zr1—C154.10 (7)
H15A—C15—H15C109.5C3—Zr1—C154.01 (8)
H15B—C15—H15C109.5C2—Zr1—C132.32 (8)
C12'—C15'—H15D109.5C5—Zr1—C132.15 (7)
C12'—C15'—H15E109.5C23—Zr1—C31122.06 (9)
H15D—C15'—H15E109.5C30—Zr1—C3133.34 (8)
C12'—C15'—H15F109.5C16—Zr1—C3187.33 (9)
H15D—C15'—H15F109.5C4—Zr1—C31109.41 (9)
H15E—C15'—H15F109.5C3—Zr1—C31142.43 (9)
C17—C16—Zr1119.93 (16)C2—Zr1—C31144.97 (8)
C17—C16—H16A116 (2)C5—Zr1—C3195.23 (8)
Zr1—C16—H16A97.3 (18)C1—Zr1—C31112.74 (8)
C17—C16—H16B113.3 (13)C16'—Zr1'—C30'99.18 (11)
Zr1—C16—H16B107.1 (13)C16'—Zr1'—C23'109.66 (11)
H16A—C16—H16B100 (2)C30'—Zr1'—C23'119.52 (9)
C17'—C16'—Zr1'103.08 (16)C16'—Zr1'—C3'96.06 (9)
C17'—C16'—H16C115.3 (18)C30'—Zr1'—C3'85.65 (9)
Zr1'—C16'—H16C105.0 (18)C23'—Zr1'—C3'138.92 (10)
C17'—C16'—H16D112.1 (17)C16'—Zr1'—C4'129.03 (10)
Zr1'—C16'—H16D110.3 (17)C30'—Zr1'—C4'84.26 (9)
H16C—C16'—H16D110 (2)C23'—Zr1'—C4'112.32 (10)
C22—C17—C18116.9 (3)C3'—Zr1'—C4'33.12 (8)
C22—C17—C16121.6 (2)C16'—Zr1'—C2'79.82 (9)
C18—C17—C16121.4 (2)C30'—Zr1'—C2'116.36 (9)
C18'—C17'—C22'116.7 (2)C23'—Zr1'—C2'120.26 (9)
C18'—C17'—C16'120.9 (2)C3'—Zr1'—C2'32.96 (8)
C22'—C17'—C16'122.4 (2)C4'—Zr1'—C2'54.56 (8)
C19—C18—C17121.5 (3)C16'—Zr1'—C5'131.01 (9)
C19—C18—H18119.3C30'—Zr1'—C5'113.89 (9)
C17—C18—H18119.3C23'—Zr1'—C5'84.99 (10)
C19'—C18'—C17'121.8 (2)C3'—Zr1'—C5'54.22 (9)
C19'—C18'—H18'119.1C4'—Zr1'—C5'32.75 (8)
C17'—C18'—H18'119.1C2'—Zr1'—C5'53.77 (8)
C20—C19—C18120.5 (3)C16'—Zr1'—C1'99.66 (9)
C20—C19—H19119.7C30'—Zr1'—C1'137.00 (9)
C18—C19—H19119.7C23'—Zr1'—C1'89.39 (9)
C20'—C19'—C18'120.2 (3)C3'—Zr1'—C1'54.17 (8)
C20'—C19'—H19'119.9C4'—Zr1'—C1'54.11 (8)
C18'—C19'—H19'119.9C2'—Zr1'—C1'32.47 (8)
C19—C20—C21118.7 (3)C5'—Zr1'—C1'32.14 (7)
C19—C20—H20120.6C16'—Zr1'—C24'123.77 (9)
C21—C20—H20120.6C30'—Zr1'—C24'86.21 (9)
C21'—C20'—C19'119.0 (3)C23'—Zr1'—C24'33.62 (8)
C21'—C20'—H20'120.5C3'—Zr1'—C24'140.12 (8)
C19'—C20'—H20'120.5C4'—Zr1'—C24'107.18 (9)
C22—C21—C20120.7 (3)C2'—Zr1'—C24'145.87 (9)
C22—C21—H21119.7C5'—Zr1'—C24'94.63 (8)
C20—C21—H21119.7C1'—Zr1'—C24'113.75 (8)
 

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