Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100006089/qa0288sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270100006089/qa0288Isup2.hkl |
CCDC reference: 146082
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).
[Zr(C7H7)3(C15H17)] | F(000) = 2352 |
Mr = 561.88 | Dx = 1.313 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 25.0892 (18) Å | Cell parameters from 14107 reflections |
b = 11.0572 (8) Å | θ = 1.9–28.0° |
c = 22.0033 (15) Å | µ = 0.41 mm−1 |
β = 111.395 (2)° | T = 100 K |
V = 5683.4 (7) Å3 | Prism, yellow |
Z = 8 | 0.53 × 0.42 × 0.11 mm |
Siemens SMART diffractometer | 13434 independent reflections |
Radiation source: fine-focus sealed tube | 9028 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.128 |
CCD ω scans | θmax = 28.0°, θmin = 1.9° |
Absorption correction: ψ scan (XPREP; Siemens, 1995) | h = −21→33 |
Tmin = 0.844, Tmax = 0.956 | k = −14→14 |
49130 measured reflections | l = −28→26 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.044 | Hydrogen site location: mixed |
wR(F2) = 0.100 | H 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 parameters | Δρmax = 0.77 e Å−3 |
0 restraints | Δρmin = −1.15 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.00458 (9) | 0.8090 (2) | 0.40595 (12) | 0.0180 (5) | |
C1' | −0.47419 (9) | 0.7212 (2) | 0.41298 (13) | 0.0206 (6) | |
C2 | 0.00522 (9) | 0.8255 (2) | 0.34239 (13) | 0.0189 (5) | |
H2 | −0.0238 | 0.8030 | 0.3037 | 0.023* | |
C2' | −0.48298 (10) | 0.7037 (2) | 0.34595 (13) | 0.0225 (6) | |
H2' | −0.5154 | 0.7264 | 0.3107 | 0.027* | |
C3 | 0.05691 (10) | 0.8813 (2) | 0.34729 (13) | 0.0223 (6) | |
H3 | 0.0675 | 0.9038 | 0.3126 | 0.027* | |
C3' | −0.43415 (10) | 0.6461 (2) | 0.34201 (14) | 0.0236 (6) | |
H3' | −0.4292 | 0.6223 | 0.3039 | 0.028* | |
C4 | 0.08977 (10) | 0.8970 (2) | 0.41395 (13) | 0.0246 (6) | |
H4 | 0.1262 | 0.9305 | 0.4312 | 0.029* | |
C4' | −0.39428 (10) | 0.6309 (2) | 0.40586 (14) | 0.0263 (6) | |
H4' | −0.3580 | 0.5968 | 0.4173 | 0.032* | |
C5 | 0.05748 (10) | 0.8530 (2) | 0.44995 (13) | 0.0220 (6) | |
H5 | 0.0691 | 0.8529 | 0.4952 | 0.026* | |
C5' | −0.41889 (10) | 0.6764 (2) | 0.44960 (13) | 0.0233 (6) | |
H5' | −0.4017 | 0.6769 | 0.4949 | 0.028* | |
C6 | −0.04800 (10) | 0.7679 (2) | 0.42002 (13) | 0.0221 (6) | |
C6' | −0.52008 (10) | 0.7671 (2) | 0.43763 (13) | 0.0217 (6) | |
C7 | −0.03706 (11) | 0.7730 (3) | 0.49349 (13) | 0.0278 (6) | |
H7A | −0.0067 | 0.7182 | 0.5165 | 0.042* | |
H7B | −0.0713 | 0.7503 | 0.5006 | 0.042* | |
H7C | −0.0264 | 0.8538 | 0.5093 | 0.042* | |
C7' | −0.49796 (10) | 0.7676 (3) | 0.51239 (12) | 0.0279 (6) | |
H7'1 | −0.4843 | 0.6884 | 0.5285 | 0.042* | |
H7'2 | −0.5285 | 0.7900 | 0.5267 | 0.042* | |
H7'3 | −0.4672 | 0.8248 | 0.5288 | 0.042* | |
C8 | −0.06484 (10) | 0.6398 (2) | 0.39465 (13) | 0.0260 (6) | |
H8A | −0.0732 | 0.6378 | 0.3485 | 0.039* | |
H8B | −0.0981 | 0.6153 | 0.4033 | 0.039* | |
H8C | −0.0338 | 0.5855 | 0.4162 | 0.039* | |
C8' | −0.53848 (10) | 0.8946 (2) | 0.41174 (14) | 0.0274 (6) | |
H8'1 | −0.5056 | 0.9468 | 0.4248 | 0.041* | |
H8'2 | −0.5659 | 0.9246 | 0.4292 | 0.041* | |
H8'3 | −0.5555 | 0.8926 | 0.3650 | 0.041* | |
C9 | −0.09636 (10) | 0.8592 (2) | 0.38606 (12) | 0.0215 (6) | |
C9' | −0.57162 (10) | 0.6779 (2) | 0.41393 (13) | 0.0225 (6) | |
C10 | −0.15310 (10) | 0.8242 (3) | 0.35481 (14) | 0.0283 (6) | |
H10 | −0.1626 | 0.7427 | 0.3529 | 0.034* | |
C10' | −0.62687 (10) | 0.7165 (3) | 0.40445 (14) | 0.0316 (7) | |
H10' | −0.6335 | 0.7974 | 0.4109 | 0.038* | |
C11 | −0.19577 (10) | 0.9087 (3) | 0.32641 (14) | 0.0301 (7) | |
H11 | −0.2333 | 0.8824 | 0.3058 | 0.036* | |
C11' | −0.67235 (11) | 0.6351 (3) | 0.38547 (15) | 0.0351 (7) | |
H11' | −0.7090 | 0.6631 | 0.3790 | 0.042* | |
C12 | −0.18390 (10) | 1.0315 (3) | 0.32788 (13) | 0.0270 (6) | |
C12' | −0.66458 (10) | 0.5141 (3) | 0.37597 (13) | 0.0285 (6) | |
C13 | −0.12721 (10) | 1.0666 (2) | 0.35971 (13) | 0.0249 (6) | |
H13 | −0.1178 | 1.1482 | 0.3622 | 0.030* | |
C13' | −0.60917 (10) | 0.4756 (3) | 0.38682 (13) | 0.0273 (6) | |
H13' | −0.6024 | 0.3943 | 0.3814 | 0.033* | |
C14 | −0.08450 (10) | 0.9819 (2) | 0.38779 (12) | 0.0243 (6) | |
H14 | −0.0470 | 1.0081 | 0.4083 | 0.029* | |
C14' | −0.56355 (10) | 0.5564 (2) | 0.40560 (13) | 0.0251 (6) | |
H14' | −0.5269 | 0.5281 | 0.4127 | 0.030* | |
C15 | −0.23065 (11) | 1.1220 (3) | 0.29601 (15) | 0.0370 (7) | |
H15A | −0.2193 | 1.1999 | 0.3158 | 0.056* | |
H15B | −0.2652 | 1.0968 | 0.3016 | 0.056* | |
H15C | −0.2372 | 1.1270 | 0.2503 | 0.056* | |
C15' | −0.71388 (11) | 0.4248 (3) | 0.35314 (15) | 0.0396 (8) | |
H15D | −0.7154 | 0.3801 | 0.3899 | 0.059* | |
H15E | −0.7083 | 0.3700 | 0.3222 | 0.059* | |
H15F | −0.7492 | 0.4679 | 0.3329 | 0.059* | |
C16 | 0.16926 (10) | 0.7075 (3) | 0.37806 (14) | 0.0236 (6) | |
C16' | −0.46204 (11) | 0.9524 (3) | 0.29623 (14) | 0.0255 (6) | |
C17 | 0.17362 (9) | 0.8054 (2) | 0.33404 (13) | 0.0216 (6) | |
C17' | −0.43788 (9) | 1.0762 (2) | 0.30560 (12) | 0.0225 (6) | |
C18 | 0.14364 (10) | 0.7996 (3) | 0.26632 (13) | 0.0284 (6) | |
H18 | 0.1224 | 0.7308 | 0.2484 | 0.034* | |
C18' | −0.45638 (10) | 1.1635 (2) | 0.33950 (13) | 0.0262 (6) | |
H18' | −0.4846 | 1.1431 | 0.3558 | 0.031* | |
C19 | 0.14501 (11) | 0.8942 (3) | 0.22551 (14) | 0.0321 (7) | |
H19 | 0.1243 | 0.8887 | 0.1809 | 0.039* | |
C19' | −0.43385 (11) | 1.2798 (3) | 0.34944 (14) | 0.0309 (7) | |
H19' | −0.4467 | 1.3357 | 0.3726 | 0.037* | |
C20 | 0.17688 (11) | 0.9965 (3) | 0.25055 (14) | 0.0332 (7) | |
H20 | 0.1778 | 1.0602 | 0.2233 | 0.040* | |
C20' | −0.39220 (10) | 1.3127 (2) | 0.32492 (14) | 0.0290 (7) | |
H20' | −0.3772 | 1.3907 | 0.3311 | 0.035* | |
C21 | 0.20784 (10) | 1.0026 (2) | 0.31762 (15) | 0.0311 (7) | |
H21 | 0.2299 | 1.0707 | 0.3351 | 0.037* | |
C21' | −0.37328 (10) | 1.2280 (2) | 0.29120 (13) | 0.0275 (6) | |
H21' | −0.3453 | 1.2491 | 0.2747 | 0.033* | |
C22 | 0.20609 (10) | 0.9090 (2) | 0.35808 (13) | 0.0246 (6) | |
H22 | 0.2271 | 0.9150 | 0.4026 | 0.029* | |
C22' | −0.39563 (10) | 1.1119 (2) | 0.28172 (13) | 0.0243 (6) | |
H22' | −0.3822 | 1.0563 | 0.2589 | 0.029* | |
C23 | 0.03338 (11) | 0.5757 (3) | 0.30084 (14) | 0.0249 (6) | |
C23' | −0.38497 (11) | 0.9626 (3) | 0.47763 (14) | 0.0255 (6) | |
C24 | 0.05762 (10) | 0.4522 (2) | 0.31210 (12) | 0.0214 (6) | |
C24' | −0.32456 (10) | 0.9563 (2) | 0.48570 (12) | 0.0233 (6) | |
C25 | 0.10615 (9) | 0.4200 (2) | 0.29851 (12) | 0.0228 (6) | |
H25 | 0.1234 | 0.4776 | 0.2809 | 0.027* | |
C25' | −0.30070 (10) | 1.0363 (2) | 0.45273 (13) | 0.0248 (6) | |
H25' | −0.3221 | 1.1019 | 0.4302 | 0.030* | |
C26 | 0.12923 (10) | 0.3043 (2) | 0.31068 (13) | 0.0258 (6) | |
H26 | 0.1615 | 0.2856 | 0.3012 | 0.031* | |
C26' | −0.24605 (10) | 1.0187 (3) | 0.45347 (14) | 0.0312 (7) | |
H26' | −0.2311 | 1.0728 | 0.4314 | 0.037* | |
C27 | 0.10458 (10) | 0.2170 (2) | 0.33669 (13) | 0.0270 (6) | |
H27 | 0.1201 | 0.1397 | 0.3451 | 0.032* | |
C27' | −0.21318 (11) | 0.9227 (3) | 0.48619 (15) | 0.0362 (8) | |
H27' | −0.1767 | 0.9110 | 0.4857 | 0.043* | |
C28 | 0.05614 (11) | 0.2462 (2) | 0.35018 (13) | 0.0282 (6) | |
H28 | 0.0388 | 0.1877 | 0.3671 | 0.034* | |
C28' | −0.23511 (11) | 0.8439 (3) | 0.51985 (15) | 0.0385 (8) | |
H28' | −0.2127 | 0.7804 | 0.5434 | 0.046* | |
C29 | 0.03377 (10) | 0.3613 (2) | 0.33864 (13) | 0.0243 (6) | |
H29 | 0.0018 | 0.3794 | 0.3488 | 0.029* | |
C29' | −0.28983 (11) | 0.8588 (2) | 0.51880 (14) | 0.0305 (7) | |
H29' | −0.3043 | 0.8031 | 0.5405 | 0.037* | |
C30 | 0.08257 (11) | 0.5656 (3) | 0.48134 (14) | 0.0258 (6) | |
C30' | −0.32755 (11) | 0.8171 (3) | 0.34800 (15) | 0.0256 (6) | |
C31 | 0.14472 (10) | 0.5626 (2) | 0.50287 (13) | 0.0239 (6) | |
C31' | −0.32877 (9) | 0.7179 (2) | 0.30227 (13) | 0.0218 (6) | |
C32 | 0.17936 (11) | 0.6512 (2) | 0.54461 (13) | 0.0279 (6) | |
H32 | 0.1624 | 0.7071 | 0.5635 | 0.033* | |
C32' | −0.36419 (11) | 0.7221 (3) | 0.23607 (13) | 0.0295 (7) | |
H32' | −0.3867 | 0.7901 | 0.2198 | 0.035* | |
C33 | 0.23750 (11) | 0.6583 (2) | 0.55854 (14) | 0.0323 (7) | |
H33 | 0.2593 | 0.7163 | 0.5876 | 0.039* | |
C33' | −0.36616 (11) | 0.6267 (3) | 0.19453 (14) | 0.0355 (7) | |
H33' | −0.3901 | 0.6316 | 0.1509 | 0.043* | |
C34 | 0.26347 (11) | 0.5784 (3) | 0.52889 (14) | 0.0338 (7) | |
H34 | 0.3024 | 0.5845 | 0.5368 | 0.041* | |
C34' | −0.33338 (11) | 0.5246 (3) | 0.21670 (15) | 0.0361 (7) | |
H34' | −0.3352 | 0.4606 | 0.1886 | 0.043* | |
C35 | 0.23102 (11) | 0.4903 (3) | 0.48790 (14) | 0.0333 (7) | |
H35 | 0.2485 | 0.4357 | 0.4689 | 0.040* | |
C35' | −0.29761 (11) | 0.5193 (3) | 0.28187 (15) | 0.0320 (7) | |
H35' | −0.2748 | 0.4514 | 0.2975 | 0.038* | |
C36 | 0.17261 (11) | 0.4816 (2) | 0.47443 (13) | 0.0283 (6) | |
H36 | 0.1515 | 0.4215 | 0.4463 | 0.034* | |
C36' | −0.29547 (10) | 0.6140 (2) | 0.32376 (14) | 0.0252 (6) | |
H36' | −0.2713 | 0.6084 | 0.3673 | 0.030* | |
H16A | 0.1736 (12) | 0.632 (3) | 0.3658 (15) | 0.046 (10)* | |
H16B | 0.2009 (9) | 0.710 (2) | 0.4229 (12) | 0.015 (6)* | |
H16C | −0.4604 (11) | 0.912 (3) | 0.2610 (14) | 0.036 (9)* | |
H16D | −0.4997 (12) | 0.951 (2) | 0.2964 (13) | 0.040 (8)* | |
H23A | −0.0038 (11) | 0.572 (2) | 0.2941 (12) | 0.022 (7)* | |
H23B | 0.0407 (10) | 0.618 (2) | 0.2683 (13) | 0.022 (7)* | |
H23C | −0.4001 (10) | 1.037 (3) | 0.4652 (13) | 0.028 (8)* | |
H23D | −0.3949 (11) | 0.921 (3) | 0.5110 (14) | 0.036 (8)* | |
H30A | 0.0650 (10) | 0.492 (2) | 0.4639 (13) | 0.029 (7)* | |
H30B | 0.0674 (9) | 0.605 (2) | 0.5091 (11) | 0.009 (6)* | |
H30C | −0.2902 (11) | 0.820 (2) | 0.3863 (13) | 0.032 (8)* | |
H30D | −0.3292 (11) | 0.889 (3) | 0.3277 (13) | 0.031 (8)* | |
Zr1 | 0.084476 (9) | 0.67666 (2) | 0.393830 (12) | 0.01870 (7) | |
Zr1' | −0.401236 (9) | 0.85037 (2) | 0.384167 (12) | 0.01936 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0201 (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) |
C2 | 0.0178 (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) |
C3 | 0.0266 (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) |
C4 | 0.0217 (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) |
C5 | 0.0261 (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) |
C6 | 0.0245 (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) |
C7 | 0.0327 (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) |
C8 | 0.0291 (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) |
C9 | 0.0237 (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) |
C10 | 0.0282 (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) |
C11 | 0.0175 (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) |
C12 | 0.0261 (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) |
C13 | 0.0294 (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) |
C14 | 0.0240 (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) |
C15 | 0.0276 (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) |
C16 | 0.0217 (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) |
C17 | 0.0178 (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) |
C18 | 0.0220 (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) |
C19 | 0.0298 (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) |
C20 | 0.0334 (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) |
C21 | 0.0280 (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) |
C22 | 0.0191 (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) |
C23 | 0.0238 (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) |
C24 | 0.0237 (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) |
C25 | 0.0211 (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) |
C26 | 0.0207 (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) |
C27 | 0.0283 (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) |
C28 | 0.0349 (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) |
C29 | 0.0222 (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) |
C30 | 0.0319 (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) |
C31 | 0.0317 (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) |
C32 | 0.0337 (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) |
C33 | 0.0351 (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) |
C34 | 0.0257 (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) |
C35 | 0.0375 (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) |
C36 | 0.0342 (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) |
Zr1 | 0.01835 (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) |
C1—C5 | 1.413 (3) | C17—C22 | 1.393 (3) |
C1—C2 | 1.416 (3) | C17—C18 | 1.404 (4) |
C1—C6 | 1.530 (3) | C17'—C18' | 1.399 (4) |
C1—Zr1 | 2.573 (2) | C17'—C22' | 1.401 (3) |
C1'—C5' | 1.416 (3) | C18—C19 | 1.388 (4) |
C1'—C2' | 1.423 (4) | C18—H18 | 0.9300 |
C1'—C6' | 1.527 (3) | C18'—C19' | 1.389 (4) |
C1'—Zr1' | 2.576 (2) | C18'—H18' | 0.9300 |
C2—C3 | 1.404 (3) | C19—C20 | 1.378 (4) |
C2—Zr1 | 2.510 (2) | C19—H19 | 0.9300 |
C2—H2 | 0.9300 | C19'—C20' | 1.388 (4) |
C2'—C3' | 1.411 (3) | C19'—H19' | 0.9300 |
C2'—Zr1' | 2.507 (2) | C20—C21 | 1.396 (4) |
C2'—H2' | 0.9300 | C20—H20 | 0.9300 |
C3—C4 | 1.407 (4) | C20'—C21' | 1.382 (4) |
C3—Zr1 | 2.476 (2) | C20'—H20' | 0.9300 |
C3—H3 | 0.9300 | C21—C22 | 1.377 (4) |
C3'—C4' | 1.406 (4) | C21—H21 | 0.9300 |
C3'—Zr1' | 2.467 (2) | C21'—C22' | 1.386 (4) |
C3'—H3' | 0.9300 | C21'—H21' | 0.9300 |
C4—C5 | 1.410 (3) | C22—H22 | 0.9300 |
C4—Zr1 | 2.471 (3) | C22'—H22' | 0.9300 |
C4—H4 | 0.9300 | C23—C24 | 1.478 (4) |
C4'—C5' | 1.412 (3) | C23—Zr1 | 2.272 (3) |
C4'—Zr1' | 2.467 (3) | C23—H23A | 0.89 (2) |
C4'—H4' | 0.9300 | C23—H23B | 0.93 (3) |
C5—Zr1 | 2.529 (2) | C23'—C24' | 1.462 (4) |
C5—H5 | 0.9300 | C23'—Zr1' | 2.307 (3) |
C5'—Zr1' | 2.536 (3) | C23'—H23C | 0.90 (3) |
C5'—H5' | 0.9300 | C23'—H23D | 0.97 (3) |
C6—C8 | 1.525 (3) | C24—C25 | 1.402 (3) |
C6—C7 | 1.539 (3) | C24—C29 | 1.402 (3) |
C6—C9 | 1.545 (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—C26 | 1.389 (4) |
C7—H7A | 0.9600 | C25—H25 | 0.9300 |
C7—H7B | 0.9600 | C25'—C26' | 1.379 (3) |
C7—H7C | 0.9600 | C25'—H25' | 0.9300 |
C7'—H7'1 | 0.9600 | C26—C27 | 1.378 (4) |
C7'—H7'2 | 0.9600 | C26—H26 | 0.9300 |
C7'—H7'3 | 0.9600 | C26'—C27' | 1.375 (4) |
C8—H8A | 0.9600 | C26'—H26' | 0.9300 |
C8—H8B | 0.9600 | C27—C28 | 1.390 (4) |
C8—H8C | 0.9600 | C27—H27 | 0.9300 |
C8'—H8'1 | 0.9600 | C27'—C28' | 1.381 (4) |
C8'—H8'2 | 0.9600 | C27'—H27' | 0.9300 |
C8'—H8'3 | 0.9600 | C28—C29 | 1.377 (4) |
C9—C14 | 1.387 (4) | C28—H28 | 0.9300 |
C9—C10 | 1.391 (3) | C28'—C29' | 1.374 (4) |
C9'—C14' | 1.380 (4) | C28'—H28' | 0.9300 |
C9'—C10' | 1.391 (3) | C29—H29 | 0.9300 |
C10—C11 | 1.386 (4) | C29'—H29' | 0.9300 |
C10—H10 | 0.9300 | C30—C31 | 1.456 (4) |
C10'—C11' | 1.393 (4) | C30—Zr1 | 2.299 (3) |
C10'—H10' | 0.9300 | C30—H30A | 0.94 (3) |
C11—C12 | 1.388 (4) | C30—H30B | 0.94 (2) |
C11—H11 | 0.9300 | C30'—C31' | 1.480 (4) |
C11'—C12' | 1.378 (4) | C30'—Zr1' | 2.293 (3) |
C11'—H11' | 0.9300 | C30'—H30C | 1.01 (3) |
C12—C13 | 1.392 (3) | C30'—H30D | 0.90 (3) |
C12—C15 | 1.506 (4) | C31—C32 | 1.406 (3) |
C12'—C13' | 1.389 (3) | C31—C36 | 1.415 (4) |
C12'—C15' | 1.518 (4) | C31—Zr1 | 2.643 (2) |
C13—C14 | 1.387 (3) | C31'—C36' | 1.398 (3) |
C13—H13 | 0.9300 | C31'—C32' | 1.403 (4) |
C13'—C14' | 1.391 (3) | C32—C33 | 1.379 (4) |
C13'—H13' | 0.9300 | C32—H32 | 0.9300 |
C14—H14 | 0.9300 | C32'—C33' | 1.385 (4) |
C14'—H14' | 0.9300 | C32'—H32' | 0.9300 |
C15—H15A | 0.9600 | C33—C34 | 1.393 (4) |
C15—H15B | 0.9600 | C33—H33 | 0.9300 |
C15—H15C | 0.9600 | C33'—C34' | 1.376 (4) |
C15'—H15D | 0.9600 | C33'—H33' | 0.9300 |
C15'—H15E | 0.9600 | C34—C35 | 1.374 (4) |
C15'—H15F | 0.9600 | C34—H34 | 0.9300 |
C16—C17 | 1.483 (4) | C34'—C35' | 1.388 (4) |
C16—Zr1 | 2.302 (2) | C34'—H34' | 0.9300 |
C16—H16A | 0.90 (3) | C35—C36 | 1.389 (4) |
C16—H16B | 1.02 (2) | C35—H35 | 0.9300 |
C16'—C17' | 1.480 (4) | C35'—C36' | 1.383 (4) |
C16'—Zr1' | 2.278 (3) | C35'—H35' | 0.9300 |
C16'—H16C | 0.91 (3) | C36—H36 | 0.9300 |
C16'—H16D | 0.95 (3) | C36'—H36' | 0.9300 |
C5—C1—C2 | 106.6 (2) | C20'—C21'—C22' | 120.6 (3) |
C5—C1—C6 | 128.8 (2) | C20'—C21'—H21' | 119.7 |
C2—C1—C6 | 124.0 (2) | C22'—C21'—H21' | 119.7 |
C5—C1—Zr1 | 72.19 (13) | C21—C22—C17 | 121.7 (3) |
C2—C1—Zr1 | 71.38 (13) | C21—C22—H22 | 119.2 |
C6—C1—Zr1 | 127.85 (16) | C17—C22—H22 | 119.2 |
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—Zr1 | 103.91 (17) |
C2'—C1'—Zr1' | 71.08 (13) | C24—C23—H23A | 109.3 (16) |
C6'—C1'—Zr1' | 126.79 (17) | Zr1—C23—H23A | 112.6 (16) |
C3—C2—C1 | 108.9 (2) | C24—C23—H23B | 114.2 (16) |
C3—C2—Zr1 | 72.29 (13) | Zr1—C23—H23B | 103.9 (16) |
C1—C2—Zr1 | 76.29 (13) | H23A—C23—H23B | 113 (2) |
C3—C2—H2 | 125.6 | C24'—C23'—Zr1' | 85.48 (16) |
C1—C2—H2 | 125.6 | C24'—C23'—H23C | 112.6 (16) |
Zr1—C2—H2 | 117.7 | Zr1'—C23'—H23C | 107.5 (17) |
C3'—C2'—C1' | 108.4 (2) | C24'—C23'—H23D | 115.2 (16) |
C3'—C2'—Zr1' | 71.97 (13) | Zr1'—C23'—H23D | 114.1 (16) |
C1'—C2'—Zr1' | 76.45 (14) | H23C—C23'—H23D | 117 (2) |
C3'—C2'—H2' | 125.8 | C25—C24—C29 | 116.3 (2) |
C1'—C2'—H2' | 125.8 | C25—C24—C23 | 122.4 (2) |
Zr1'—C2'—H2' | 117.7 | C29—C24—C23 | 121.3 (2) |
C2—C3—C4 | 107.9 (2) | C25'—C24'—C29' | 116.6 (2) |
C2—C3—Zr1 | 75.00 (14) | C25'—C24'—C23' | 121.6 (2) |
C4—C3—Zr1 | 73.31 (15) | C29'—C24'—C23' | 121.1 (3) |
C2—C3—H3 | 126.0 | C25'—C24'—Zr1' | 99.13 (16) |
C4—C3—H3 | 126.0 | C29'—C24'—Zr1' | 102.73 (16) |
Zr1—C3—H3 | 117.6 | C23'—C24'—Zr1' | 60.90 (14) |
C4'—C3'—C2' | 108.0 (2) | C26—C25—C24 | 121.8 (2) |
C4'—C3'—Zr1' | 73.46 (15) | C26—C25—H25 | 119.1 |
C2'—C3'—Zr1' | 75.07 (14) | C24—C25—H25 | 119.1 |
C4'—C3'—H3' | 126.0 | C26'—C25'—C24' | 120.8 (2) |
C2'—C3'—H3' | 126.0 | C26'—C25'—H25' | 119.6 |
Zr1'—C3'—H3' | 117.5 | C24'—C25'—H25' | 119.6 |
C3—C4—C5 | 107.7 (2) | C27—C26—C25 | 120.4 (2) |
C3—C4—Zr1 | 73.64 (15) | C27—C26—H26 | 119.8 |
C5—C4—Zr1 | 75.87 (15) | C25—C26—H26 | 119.8 |
C3—C4—H4 | 126.1 | C27'—C26'—C25' | 121.3 (3) |
C5—C4—H4 | 126.1 | C27'—C26'—H26' | 119.4 |
Zr1—C4—H4 | 116.5 | C25'—C26'—H26' | 119.4 |
C3'—C4'—C5' | 108.0 (2) | C26—C27—C28 | 119.1 (2) |
C3'—C4'—Zr1' | 73.42 (15) | C26—C27—H27 | 120.5 |
C5'—C4'—Zr1' | 76.31 (15) | C28—C27—H27 | 120.5 |
C3'—C4'—H4' | 126.0 | C26'—C27'—C28' | 119.2 (3) |
C5'—C4'—H4' | 126.0 | C26'—C27'—H27' | 120.4 |
Zr1'—C4'—H4' | 116.4 | C28'—C27'—H27' | 120.4 |
C4—C5—C1 | 108.8 (2) | C29—C28—C27 | 120.3 (2) |
C4—C5—Zr1 | 71.39 (14) | C29—C28—H28 | 119.9 |
C1—C5—Zr1 | 75.66 (14) | C27—C28—H28 | 119.9 |
C4—C5—H5 | 125.6 | C29'—C28'—C27' | 120.4 (3) |
C1—C5—H5 | 125.6 | C29'—C28'—H28' | 119.8 |
Zr1—C5—H5 | 119.1 | C27'—C28'—H28' | 119.8 |
C4'—C5'—C1' | 108.6 (2) | C28—C29—C24 | 122.2 (2) |
C4'—C5'—Zr1' | 70.94 (15) | C28—C29—H29 | 118.9 |
C1'—C5'—Zr1' | 75.48 (15) | C24—C29—H29 | 118.9 |
C4'—C5'—H5' | 125.7 | C28'—C29'—C24' | 121.7 (3) |
C1'—C5'—H5' | 125.7 | C28'—C29'—H29' | 119.2 |
Zr1'—C5'—H5' | 119.6 | C24'—C29'—H29' | 119.2 |
C8—C6—C1 | 110.3 (2) | C31—C30—Zr1 | 86.43 (16) |
C8—C6—C7 | 109.8 (2) | C31—C30—H30A | 113.7 (15) |
C1—C6—C7 | 111.4 (2) | Zr1—C30—H30A | 105.8 (17) |
C8—C6—C9 | 111.5 (2) | C31—C30—H30B | 116.1 (14) |
C1—C6—C9 | 106.9 (2) | Zr1—C30—H30B | 115.9 (14) |
C7—C6—C9 | 107.0 (2) | H30A—C30—H30B | 115 (2) |
C1'—C6'—C8' | 109.8 (2) | C31'—C30'—Zr1' | 122.36 (17) |
C1'—C6'—C7' | 110.98 (19) | C31'—C30'—H30C | 112.2 (15) |
C8'—C6'—C7' | 109.8 (2) | Zr1'—C30'—H30C | 109.0 (15) |
C1'—C6'—C9' | 108.2 (2) | C31'—C30'—H30D | 109.1 (18) |
C8'—C6'—C9' | 111.01 (19) | Zr1'—C30'—H30D | 97.6 (16) |
C7'—C6'—C9' | 107.1 (2) | H30C—C30'—H30D | 104 (2) |
C6—C7—H7A | 109.5 | C32—C31—C36 | 116.3 (2) |
C6—C7—H7B | 109.5 | C32—C31—C30 | 122.0 (2) |
H7A—C7—H7B | 109.5 | C36—C31—C30 | 121.0 (2) |
C6—C7—H7C | 109.5 | C32—C31—Zr1 | 105.84 (17) |
H7A—C7—H7C | 109.5 | C36—C31—Zr1 | 96.43 (16) |
H7B—C7—H7C | 109.5 | C30—C31—Zr1 | 60.23 (14) |
C6'—C7'—H7'1 | 109.5 | C36'—C31'—C32' | 116.9 (3) |
C6'—C7'—H7'2 | 109.5 | C36'—C31'—C30' | 121.1 (2) |
H7'1—C7'—H7'2 | 109.5 | C32'—C31'—C30' | 122.0 (2) |
C6'—C7'—H7'3 | 109.5 | C33—C32—C31 | 122.5 (3) |
H7'1—C7'—H7'3 | 109.5 | C33—C32—H32 | 118.8 |
H7'2—C7'—H7'3 | 109.5 | C31—C32—H32 | 118.8 |
C6—C8—H8A | 109.5 | C33'—C32'—C31' | 121.1 (3) |
C6—C8—H8B | 109.5 | C33'—C32'—H32' | 119.4 |
H8A—C8—H8B | 109.5 | C31'—C32'—H32' | 119.4 |
C6—C8—H8C | 109.5 | C32—C33—C34 | 119.8 (3) |
H8A—C8—H8C | 109.5 | C32—C33—H33 | 120.1 |
H8B—C8—H8C | 109.5 | C34—C33—H33 | 120.1 |
C6'—C8'—H8'1 | 109.5 | C34'—C33'—C32' | 121.2 (3) |
C6'—C8'—H8'2 | 109.5 | C34'—C33'—H33' | 119.4 |
H8'1—C8'—H8'2 | 109.5 | C32'—C33'—H33' | 119.4 |
C6'—C8'—H8'3 | 109.5 | C35—C34—C33 | 119.4 (3) |
H8'1—C8'—H8'3 | 109.5 | C35—C34—H34 | 120.3 |
H8'2—C8'—H8'3 | 109.5 | C33—C34—H34 | 120.3 |
C14—C9—C10 | 117.1 (2) | C33'—C34'—C35' | 118.6 (3) |
C14—C9—C6 | 120.2 (2) | C33'—C34'—H34' | 120.7 |
C10—C9—C6 | 122.6 (2) | C35'—C34'—H34' | 120.7 |
C14'—C9'—C10' | 117.7 (2) | C34—C35—C36 | 121.1 (3) |
C14'—C9'—C6' | 121.1 (2) | C34—C35—H35 | 119.5 |
C10'—C9'—C6' | 121.1 (2) | C36—C35—H35 | 119.5 |
C11—C10—C9 | 121.2 (3) | C36'—C35'—C34' | 120.7 (3) |
C11—C10—H10 | 119.4 | C36'—C35'—H35' | 119.7 |
C9—C10—H10 | 119.4 | C34'—C35'—H35' | 119.7 |
C9'—C10'—C11' | 120.6 (3) | C35—C36—C31 | 121.0 (3) |
C9'—C10'—H10' | 119.7 | C35—C36—H36 | 119.5 |
C11'—C10'—H10' | 119.7 | C31—C36—H36 | 119.5 |
C10—C11—C12 | 121.6 (2) | C35'—C36'—C31' | 121.6 (3) |
C10—C11—H11 | 119.2 | C35'—C36'—H36' | 119.2 |
C12—C11—H11 | 119.2 | C31'—C36'—H36' | 119.2 |
C12'—C11'—C10' | 121.8 (2) | C23—Zr1—C30 | 108.33 (11) |
C12'—C11'—H11' | 119.1 | C23—Zr1—C16 | 100.71 (10) |
C10'—C11'—H11' | 119.1 | C30—Zr1—C16 | 120.53 (9) |
C11—C12—C13 | 117.1 (2) | C23—Zr1—C4 | 128.43 (10) |
C11—C12—C15 | 121.0 (2) | C30—Zr1—C4 | 113.12 (10) |
C13—C12—C15 | 121.9 (3) | C16—Zr1—C4 | 83.62 (9) |
C11'—C12'—C13' | 117.4 (2) | C23—Zr1—C3 | 95.50 (10) |
C11'—C12'—C15' | 122.6 (2) | C30—Zr1—C3 | 138.29 (10) |
C13'—C12'—C15' | 120.1 (3) | C16—Zr1—C3 | 86.36 (9) |
C14—C13—C12 | 121.2 (3) | C4—Zr1—C3 | 33.04 (8) |
C14—C13—H13 | 119.4 | C23—Zr1—C2 | 79.76 (9) |
C12—C13—H13 | 119.4 | C30—Zr1—C2 | 118.21 (9) |
C12'—C13'—C14' | 121.1 (3) | C16—Zr1—C2 | 117.29 (9) |
C12'—C13'—H13' | 119.4 | C4—Zr1—C2 | 54.30 (8) |
C14'—C13'—H13' | 119.4 | C3—Zr1—C2 | 32.70 (8) |
C9—C14—C13 | 121.7 (2) | C23—Zr1—C5 | 130.91 (9) |
C9—C14—H14 | 119.2 | C30—Zr1—C5 | 84.93 (10) |
C13—C14—H14 | 119.2 | C16—Zr1—C5 | 112.73 (9) |
C9'—C14'—C13' | 121.3 (2) | C4—Zr1—C5 | 32.74 (8) |
C9'—C14'—H14' | 119.3 | C3—Zr1—C5 | 54.07 (9) |
C13'—C14'—H14' | 119.3 | C2—Zr1—C5 | 53.52 (8) |
C12—C15—H15A | 109.5 | C23—Zr1—C1 | 99.67 (9) |
C12—C15—H15B | 109.5 | C30—Zr1—C1 | 87.82 (9) |
H15A—C15—H15B | 109.5 | C16—Zr1—C1 | 136.80 (9) |
C12—C15—H15C | 109.5 | C4—Zr1—C1 | 54.10 (7) |
H15A—C15—H15C | 109.5 | C3—Zr1—C1 | 54.01 (8) |
H15B—C15—H15C | 109.5 | C2—Zr1—C1 | 32.32 (8) |
C12'—C15'—H15D | 109.5 | C5—Zr1—C1 | 32.15 (7) |
C12'—C15'—H15E | 109.5 | C23—Zr1—C31 | 122.06 (9) |
H15D—C15'—H15E | 109.5 | C30—Zr1—C31 | 33.34 (8) |
C12'—C15'—H15F | 109.5 | C16—Zr1—C31 | 87.33 (9) |
H15D—C15'—H15F | 109.5 | C4—Zr1—C31 | 109.41 (9) |
H15E—C15'—H15F | 109.5 | C3—Zr1—C31 | 142.43 (9) |
C17—C16—Zr1 | 119.93 (16) | C2—Zr1—C31 | 144.97 (8) |
C17—C16—H16A | 116 (2) | C5—Zr1—C31 | 95.23 (8) |
Zr1—C16—H16A | 97.3 (18) | C1—Zr1—C31 | 112.74 (8) |
C17—C16—H16B | 113.3 (13) | C16'—Zr1'—C30' | 99.18 (11) |
Zr1—C16—H16B | 107.1 (13) | C16'—Zr1'—C23' | 109.66 (11) |
H16A—C16—H16B | 100 (2) | C30'—Zr1'—C23' | 119.52 (9) |
C17'—C16'—Zr1' | 103.08 (16) | C16'—Zr1'—C3' | 96.06 (9) |
C17'—C16'—H16C | 115.3 (18) | C30'—Zr1'—C3' | 85.65 (9) |
Zr1'—C16'—H16C | 105.0 (18) | C23'—Zr1'—C3' | 138.92 (10) |
C17'—C16'—H16D | 112.1 (17) | C16'—Zr1'—C4' | 129.03 (10) |
Zr1'—C16'—H16D | 110.3 (17) | C30'—Zr1'—C4' | 84.26 (9) |
H16C—C16'—H16D | 110 (2) | C23'—Zr1'—C4' | 112.32 (10) |
C22—C17—C18 | 116.9 (3) | C3'—Zr1'—C4' | 33.12 (8) |
C22—C17—C16 | 121.6 (2) | C16'—Zr1'—C2' | 79.82 (9) |
C18—C17—C16 | 121.4 (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—C17 | 121.5 (3) | C16'—Zr1'—C5' | 131.01 (9) |
C19—C18—H18 | 119.3 | C30'—Zr1'—C5' | 113.89 (9) |
C17—C18—H18 | 119.3 | C23'—Zr1'—C5' | 84.99 (10) |
C19'—C18'—C17' | 121.8 (2) | C3'—Zr1'—C5' | 54.22 (9) |
C19'—C18'—H18' | 119.1 | C4'—Zr1'—C5' | 32.75 (8) |
C17'—C18'—H18' | 119.1 | C2'—Zr1'—C5' | 53.77 (8) |
C20—C19—C18 | 120.5 (3) | C16'—Zr1'—C1' | 99.66 (9) |
C20—C19—H19 | 119.7 | C30'—Zr1'—C1' | 137.00 (9) |
C18—C19—H19 | 119.7 | C23'—Zr1'—C1' | 89.39 (9) |
C20'—C19'—C18' | 120.2 (3) | C3'—Zr1'—C1' | 54.17 (8) |
C20'—C19'—H19' | 119.9 | C4'—Zr1'—C1' | 54.11 (8) |
C18'—C19'—H19' | 119.9 | C2'—Zr1'—C1' | 32.47 (8) |
C19—C20—C21 | 118.7 (3) | C5'—Zr1'—C1' | 32.14 (7) |
C19—C20—H20 | 120.6 | C16'—Zr1'—C24' | 123.77 (9) |
C21—C20—H20 | 120.6 | C30'—Zr1'—C24' | 86.21 (9) |
C21'—C20'—C19' | 119.0 (3) | C23'—Zr1'—C24' | 33.62 (8) |
C21'—C20'—H20' | 120.5 | C3'—Zr1'—C24' | 140.12 (8) |
C19'—C20'—H20' | 120.5 | C4'—Zr1'—C24' | 107.18 (9) |
C22—C21—C20 | 120.7 (3) | C2'—Zr1'—C24' | 145.87 (9) |
C22—C21—H21 | 119.7 | C5'—Zr1'—C24' | 94.63 (8) |
C20—C21—H21 | 119.7 | C1'—Zr1'—C24' | 113.75 (8) |
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