Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806004156/bt6813sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806004156/bt6813Isup2.hkl |
CCDC reference: 601126
Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: SET4 (de Boer & Duisenberg, 1984); data reduction: MolEN (Nonius, 1990); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1990); software used to prepare material for publication: SHELXL97.
[Zr2(C18H15OSi)6(OH)2(H2O)2]·C7H8 | Z = 2 |
Mr = 1996.96 | F(000) = 2076 |
Triclinic, P1 | Dx = 1.283 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 14.693 (4) Å | Cell parameters from 25 reflections |
b = 16.324 (3) Å | θ = 8.3–14.5° |
c = 24.794 (4) Å | µ = 0.33 mm−1 |
α = 90.08 (1)° | T = 183 K |
β = 105.32 (2)° | Cuboid, colorless |
γ = 114.70 (2)° | 0.05 × 0.04 × 0.04 mm |
V = 5168 (2) Å3 |
Enraf–Nonius CAD-4 diffractometer | 9107 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.016 |
Graphite monochromator | θmax = 20.6°, θmin = 2.5° |
ω/2θ scans | h = −14→14 |
Absorption correction: ψ scan (North et al., 1968) | k = −16→16 |
Tmin = 0.925, Tmax = 0.988 | l = −24→0 |
10711 measured reflections | 3 standard reflections every 600 min |
10400 independent reflections | intensity decay: 0.9% |
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)] = 0.039 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.106 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.051P)2 + 9.3505P] where P = (Fo2 + 2Fc2)/3 |
10400 reflections | (Δ/σ)max < 0.001 |
971 parameters | Δρmax = 0.47 e Å−3 |
0 restraints | Δρmin = −0.36 e Å−3 |
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 | ||
Zr1 | 0.45605 (3) | 0.89723 (2) | 0.455713 (15) | 0.02346 (13) | |
O1 | 0.3123 (2) | 0.88082 (18) | 0.41853 (12) | 0.0392 (7) | |
Si1 | 0.18904 (9) | 0.84723 (8) | 0.38681 (5) | 0.0332 (3) | |
C1 | 0.1211 (2) | 0.8576 (2) | 0.43948 (11) | 0.0393 (11) | |
C2 | 0.1309 (2) | 0.94264 (17) | 0.45671 (13) | 0.0493 (12) | |
H2 | 0.1662 | 0.9938 | 0.4396 | 0.059* | |
C3 | 0.0889 (3) | 0.9528 (2) | 0.49898 (14) | 0.0664 (16) | |
H3 | 0.0956 | 1.0110 | 0.5108 | 0.080* | |
C4 | 0.0373 (3) | 0.8779 (3) | 0.52401 (12) | 0.0781 (19) | |
H4 | 0.0086 | 0.8849 | 0.5529 | 0.094* | |
C5 | 0.0275 (2) | 0.7928 (3) | 0.50677 (13) | 0.0734 (17) | |
H5 | −0.0078 | 0.7417 | 0.5239 | 0.088* | |
C6 | 0.0694 (2) | 0.78265 (18) | 0.46451 (14) | 0.0536 (13) | |
H6 | 0.0628 | 0.7245 | 0.4527 | 0.064* | |
C7 | 0.1266 (2) | 0.72672 (16) | 0.35179 (12) | 0.0392 (11) | |
C8 | 0.0183 (2) | 0.6793 (2) | 0.33117 (15) | 0.0602 (14) | |
H8 | −0.0251 | 0.7054 | 0.3380 | 0.072* | |
C9 | −0.0265 (2) | 0.5935 (2) | 0.30055 (15) | 0.0754 (17) | |
H9 | −0.1005 | 0.5611 | 0.2865 | 0.091* | |
C10 | 0.0370 (3) | 0.55521 (17) | 0.29054 (15) | 0.0755 (17) | |
H10 | 0.0064 | 0.4966 | 0.2696 | 0.091* | |
C11 | 0.1453 (3) | 0.6027 (2) | 0.31116 (16) | 0.0797 (18) | |
H11 | 0.1887 | 0.5765 | 0.3043 | 0.096* | |
C12 | 0.19007 (18) | 0.6884 (2) | 0.34178 (15) | 0.0602 (14) | |
H12 | 0.2641 | 0.7209 | 0.3559 | 0.072* | |
C13 | 0.1756 (2) | 0.92305 (19) | 0.33128 (11) | 0.0362 (10) | |
C14 | 0.07764 (18) | 0.9191 (2) | 0.30465 (14) | 0.0601 (14) | |
H14 | 0.0188 | 0.8819 | 0.3167 | 0.072* | |
C15 | 0.0658 (2) | 0.9696 (3) | 0.26045 (14) | 0.0778 (18) | |
H15 | −0.0012 | 0.9669 | 0.2422 | 0.093* | |
C16 | 0.1518 (3) | 1.0240 (2) | 0.24288 (12) | 0.0729 (17) | |
H16 | 0.1437 | 1.0585 | 0.2127 | 0.087* | |
C17 | 0.2498 (3) | 1.0280 (2) | 0.26951 (15) | 0.0772 (18) | |
H17 | 0.3086 | 1.0652 | 0.2575 | 0.093* | |
C18 | 0.26169 (19) | 0.9775 (2) | 0.31371 (14) | 0.0597 (14) | |
H18 | 0.3287 | 0.9802 | 0.3319 | 0.072* | |
O2 | 0.42527 (19) | 0.77309 (17) | 0.47514 (10) | 0.0318 (6) | |
Si2 | 0.43787 (9) | 0.67988 (7) | 0.48546 (5) | 0.0321 (3) | |
C19 | 0.57771 (16) | 0.71258 (19) | 0.52936 (11) | 0.0365 (11) | |
C20 | 0.6191 (2) | 0.77384 (19) | 0.57814 (12) | 0.0467 (12) | |
H20 | 0.5757 | 0.7943 | 0.5908 | 0.056* | |
C21 | 0.7242 (2) | 0.80521 (19) | 0.60832 (11) | 0.0578 (14) | |
H21 | 0.7525 | 0.8471 | 0.6417 | 0.069* | |
C22 | 0.78777 (17) | 0.7753 (2) | 0.58973 (14) | 0.0691 (16) | |
H22 | 0.8596 | 0.7968 | 0.6104 | 0.083* | |
C23 | 0.7463 (2) | 0.7141 (2) | 0.54095 (15) | 0.0716 (17) | |
H23 | 0.7898 | 0.6936 | 0.5282 | 0.086* | |
C24 | 0.6413 (2) | 0.68269 (19) | 0.51077 (11) | 0.0497 (12) | |
H24 | 0.6130 | 0.6408 | 0.4774 | 0.060* | |
C25 | 0.3439 (2) | 0.60499 (18) | 0.52300 (12) | 0.0409 (11) | |
C26 | 0.2429 (2) | 0.5985 (2) | 0.50888 (14) | 0.0619 (14) | |
H26 | 0.2232 | 0.6340 | 0.4820 | 0.074* | |
C27 | 0.1706 (2) | 0.5399 (3) | 0.53402 (19) | 0.094 (2) | |
H27 | 0.1015 | 0.5355 | 0.5244 | 0.112* | |
C28 | 0.1994 (3) | 0.4880 (2) | 0.57328 (18) | 0.103 (3) | |
H28 | 0.1500 | 0.4480 | 0.5905 | 0.124* | |
C29 | 0.3005 (4) | 0.4945 (2) | 0.58741 (14) | 0.088 (2) | |
H29 | 0.3202 | 0.4589 | 0.6142 | 0.106* | |
C30 | 0.3727 (3) | 0.5530 (2) | 0.56226 (13) | 0.0577 (14) | |
H30 | 0.4418 | 0.5575 | 0.5719 | 0.069* | |
C31 | 0.4118 (2) | 0.61419 (16) | 0.41626 (9) | 0.0344 (10) | |
C32 | 0.4260 (2) | 0.65853 (13) | 0.36923 (11) | 0.0431 (11) | |
H32 | 0.4459 | 0.7221 | 0.3714 | 0.052* | |
C33 | 0.4112 (3) | 0.6099 (2) | 0.31909 (10) | 0.0554 (13) | |
H33 | 0.4209 | 0.6402 | 0.2870 | 0.067* | |
C34 | 0.3821 (3) | 0.51693 (19) | 0.31599 (10) | 0.0610 (14) | |
H34 | 0.3719 | 0.4837 | 0.2817 | 0.073* | |
C35 | 0.3678 (3) | 0.47259 (13) | 0.36302 (13) | 0.0573 (14) | |
H35 | 0.3479 | 0.4090 | 0.3609 | 0.069* | |
C36 | 0.3827 (2) | 0.52122 (16) | 0.41315 (11) | 0.0486 (12) | |
H36 | 0.3729 | 0.4909 | 0.4453 | 0.058* | |
O3 | 0.5050 (2) | 0.89467 (17) | 0.38942 (11) | 0.0335 (7) | |
Si3 | 0.56903 (8) | 0.93207 (7) | 0.34386 (5) | 0.0298 (3) | |
C37 | 0.68828 (17) | 0.90887 (19) | 0.36110 (12) | 0.0348 (10) | |
C38 | 0.68930 (19) | 0.83719 (18) | 0.39105 (12) | 0.0472 (12) | |
H38 | 0.6315 | 0.8020 | 0.4044 | 0.057* | |
C39 | 0.7749 (2) | 0.81704 (19) | 0.40148 (13) | 0.0565 (13) | |
H39 | 0.7756 | 0.7680 | 0.4220 | 0.068* | |
C40 | 0.85952 (19) | 0.8686 (2) | 0.38197 (14) | 0.0562 (14) | |
H40 | 0.9180 | 0.8548 | 0.3891 | 0.067* | |
C41 | 0.85850 (18) | 0.9402 (2) | 0.35202 (14) | 0.0565 (14) | |
H41 | 0.9163 | 0.9755 | 0.3387 | 0.068* | |
C42 | 0.7729 (2) | 0.96040 (17) | 0.34158 (12) | 0.0476 (12) | |
H42 | 0.7722 | 1.0094 | 0.3211 | 0.057* | |
C43 | 0.6110 (2) | 1.05869 (14) | 0.34694 (11) | 0.0336 (10) | |
C44 | 0.6961 (2) | 1.11748 (18) | 0.39053 (11) | 0.0444 (11) | |
H44 | 0.7389 | 1.0950 | 0.4156 | 0.053* | |
C45 | 0.7185 (2) | 1.20907 (17) | 0.39749 (12) | 0.0533 (13) | |
H45 | 0.7766 | 1.2492 | 0.4273 | 0.064* | |
C46 | 0.6558 (3) | 1.24189 (14) | 0.36085 (14) | 0.0593 (14) | |
H46 | 0.6711 | 1.3045 | 0.3656 | 0.071* | |
C47 | 0.5707 (2) | 1.18311 (19) | 0.31726 (13) | 0.0671 (15) | |
H47 | 0.5279 | 1.2055 | 0.2922 | 0.081* | |
C48 | 0.5483 (2) | 1.09151 (18) | 0.31030 (11) | 0.0523 (13) | |
H48 | 0.4902 | 1.0513 | 0.2805 | 0.063* | |
C49 | 0.47755 (19) | 0.87177 (19) | 0.27294 (9) | 0.0337 (10) | |
C50 | 0.5131 (2) | 0.8682 (2) | 0.22671 (13) | 0.0580 (14) | |
H50 | 0.5859 | 0.8976 | 0.2304 | 0.070* | |
C51 | 0.4421 (3) | 0.8214 (3) | 0.17514 (10) | 0.0786 (18) | |
H51 | 0.4664 | 0.8190 | 0.1435 | 0.094* | |
C52 | 0.3356 (3) | 0.7783 (2) | 0.16980 (11) | 0.0808 (19) | |
H52 | 0.2871 | 0.7464 | 0.1346 | 0.097* | |
C53 | 0.30006 (18) | 0.7819 (2) | 0.21603 (15) | 0.0783 (17) | |
H53 | 0.2273 | 0.7524 | 0.2124 | 0.094* | |
C54 | 0.3710 (2) | 0.8286 (2) | 0.26760 (12) | 0.0574 (14) | |
H54 | 0.3467 | 0.8311 | 0.2992 | 0.069* | |
O4 | 0.4683 (2) | 0.95509 (17) | 0.53601 (11) | 0.0378 (7) | |
H4O | 0.4443 | 0.9215 | 0.5638 | 0.057* | |
O5 | 0.6284 (2) | 0.9277 (2) | 0.50363 (13) | 0.0529 (8) | |
H5A | 0.6439 | 0.8840 | 0.5274 | 0.090* | |
H5B | 0.6618 | 0.9795 | 0.5313 | 0.090* | |
Zr2 | 0.42999 (3) | 0.39154 (3) | 0.021311 (16) | 0.03121 (13) | |
O6 | 0.5125 (2) | 0.4268 (2) | 0.10077 (11) | 0.0461 (8) | |
Si4 | 0.57004 (9) | 0.43463 (8) | 0.16733 (5) | 0.0370 (3) | |
C55 | 0.6754 (2) | 0.3953 (2) | 0.17556 (12) | 0.0411 (11) | |
C56 | 0.7085 (3) | 0.3613 (2) | 0.22449 (11) | 0.0657 (15) | |
H56 | 0.6784 | 0.3587 | 0.2544 | 0.079* | |
C57 | 0.7856 (3) | 0.3310 (3) | 0.22972 (15) | 0.092 (2) | |
H57 | 0.8082 | 0.3078 | 0.2632 | 0.111* | |
C58 | 0.8295 (3) | 0.3348 (3) | 0.1860 (2) | 0.087 (2) | |
H58 | 0.8822 | 0.3141 | 0.1896 | 0.104* | |
C59 | 0.7964 (3) | 0.3688 (3) | 0.13709 (17) | 0.0776 (17) | |
H59 | 0.8265 | 0.3714 | 0.1072 | 0.093* | |
C60 | 0.7194 (3) | 0.3991 (2) | 0.13186 (11) | 0.0553 (13) | |
H60 | 0.6968 | 0.4223 | 0.0984 | 0.066* | |
C61 | 0.4718 (2) | 0.36481 (19) | 0.20387 (11) | 0.0431 (11) | |
C62 | 0.4983 (2) | 0.37570 (19) | 0.26240 (11) | 0.0509 (13) | |
H62 | 0.5666 | 0.4177 | 0.2839 | 0.061* | |
C63 | 0.4250 (3) | 0.3251 (2) | 0.28944 (10) | 0.0598 (14) | |
H63 | 0.4432 | 0.3325 | 0.3294 | 0.072* | |
C64 | 0.3251 (3) | 0.2636 (2) | 0.25795 (15) | 0.0676 (16) | |
H64 | 0.2750 | 0.2290 | 0.2764 | 0.081* | |
C65 | 0.2986 (2) | 0.2527 (2) | 0.19942 (14) | 0.087 (2) | |
H65 | 0.2303 | 0.2107 | 0.1779 | 0.104* | |
C66 | 0.3719 (2) | 0.3033 (2) | 0.17238 (9) | 0.0687 (16) | |
H66 | 0.3538 | 0.2959 | 0.1324 | 0.082* | |
C67 | 0.6283 (3) | 0.55715 (18) | 0.19762 (15) | 0.0461 (12) | |
C68 | 0.7354 (2) | 0.6125 (3) | 0.21249 (18) | 0.0838 (19) | |
H68 | 0.7822 | 0.5879 | 0.2090 | 0.101* | |
C69 | 0.7740 (3) | 0.7039 (2) | 0.2324 (2) | 0.123 (3) | |
H69 | 0.8472 | 0.7417 | 0.2426 | 0.147* | |
C70 | 0.7055 (5) | 0.7398 (2) | 0.2375 (2) | 0.117 (3) | |
H70 | 0.7319 | 0.8023 | 0.2511 | 0.140* | |
C71 | 0.5985 (5) | 0.6845 (3) | 0.2226 (3) | 0.165 (5) | |
H71 | 0.5517 | 0.7090 | 0.2260 | 0.198* | |
C72 | 0.5599 (3) | 0.5931 (3) | 0.2027 (2) | 0.133 (4) | |
H72 | 0.4867 | 0.5553 | 0.1925 | 0.160* | |
O7 | 0.2880 (2) | 0.3482 (2) | 0.02876 (12) | 0.0491 (8) | |
Si5 | 0.16705 (9) | 0.31985 (9) | 0.02485 (5) | 0.0422 (3) | |
C73 | 0.1116 (2) | 0.20793 (17) | 0.05269 (14) | 0.0459 (12) | |
C74 | 0.0255 (3) | 0.1852 (2) | 0.07285 (16) | 0.0720 (16) | |
H74 | −0.0027 | 0.2277 | 0.0746 | 0.086* | |
C75 | −0.0195 (2) | 0.1004 (3) | 0.09039 (17) | 0.0835 (19) | |
H75 | −0.0784 | 0.0849 | 0.1042 | 0.100* | |
C76 | 0.0216 (3) | 0.03828 (19) | 0.08778 (17) | 0.0803 (18) | |
H76 | −0.0091 | −0.0197 | 0.0998 | 0.096* | |
C77 | 0.1078 (3) | 0.0610 (2) | 0.06762 (17) | 0.0795 (17) | |
H77 | 0.1359 | 0.0185 | 0.0658 | 0.095* | |
C78 | 0.1528 (2) | 0.1458 (2) | 0.05007 (15) | 0.0619 (14) | |
H78 | 0.2116 | 0.1613 | 0.0363 | 0.074* | |
C79 | 0.1574 (3) | 0.4100 (2) | 0.06724 (14) | 0.0500 (12) | |
C80 | 0.2331 (3) | 0.4506 (3) | 0.11861 (16) | 0.102 (2) | |
H80 | 0.2918 | 0.4371 | 0.1298 | 0.122* | |
C81 | 0.2230 (4) | 0.5110 (3) | 0.15354 (14) | 0.134 (3) | |
H81 | 0.2747 | 0.5387 | 0.1887 | 0.161* | |
C82 | 0.1371 (4) | 0.5308 (3) | 0.13710 (18) | 0.094 (2) | |
H82 | 0.1301 | 0.5720 | 0.1610 | 0.113* | |
C83 | 0.0613 (3) | 0.4902 (3) | 0.0857 (2) | 0.0831 (18) | |
H83 | 0.0026 | 0.5037 | 0.0745 | 0.100* | |
C84 | 0.0715 (2) | 0.4298 (2) | 0.05080 (14) | 0.0690 (16) | |
H84 | 0.0197 | 0.4021 | 0.0157 | 0.083* | |
C85 | 0.0907 (2) | 0.3068 (2) | −0.05188 (9) | 0.0449 (12) | |
C86 | 0.0180 (3) | 0.22133 (17) | −0.08002 (14) | 0.0691 (16) | |
H86 | 0.0019 | 0.1700 | −0.0600 | 0.083* | |
C87 | −0.0313 (3) | 0.2110 (2) | −0.13744 (14) | 0.0832 (18) | |
H87 | −0.0810 | 0.1526 | −0.1567 | 0.100* | |
C88 | −0.0077 (3) | 0.2862 (3) | −0.16673 (10) | 0.0712 (16) | |
H88 | −0.0414 | 0.2791 | −0.2060 | 0.085* | |
C89 | 0.0650 (3) | 0.3716 (2) | −0.13859 (12) | 0.0603 (14) | |
H89 | 0.0811 | 0.4230 | −0.1586 | 0.072* | |
C90 | 0.1143 (2) | 0.38192 (16) | −0.08117 (13) | 0.0489 (12) | |
H90 | 0.1640 | 0.4403 | −0.0619 | 0.059* | |
O8 | 0.4399 (2) | 0.2780 (2) | 0.00787 (13) | 0.0516 (8) | |
Si6 | 0.45447 (10) | 0.18605 (8) | 0.00069 (5) | 0.0456 (3) | |
C91 | 0.5942 (2) | 0.2182 (3) | 0.00177 (16) | 0.0602 (14) | |
C92 | 0.6445 (4) | 0.2911 (2) | −0.02508 (16) | 0.0801 (18) | |
H92 | 0.6089 | 0.3250 | −0.0433 | 0.096* | |
C93 | 0.7469 (4) | 0.3143 (3) | −0.0252 (2) | 0.106 (3) | |
H93 | 0.7813 | 0.3642 | −0.0436 | 0.128* | |
C94 | 0.7989 (3) | 0.2647 (4) | 0.0015 (2) | 0.139 (4) | |
H94 | 0.8689 | 0.2806 | 0.0014 | 0.166* | |
C95 | 0.7486 (4) | 0.1918 (4) | 0.0284 (2) | 0.137 (4) | |
H95 | 0.7842 | 0.1579 | 0.0466 | 0.165* | |
C96 | 0.6463 (4) | 0.1686 (3) | 0.02849 (18) | 0.097 (2) | |
H96 | 0.6119 | 0.1188 | 0.0468 | 0.117* | |
C97 | 0.4239 (3) | 0.1169 (2) | 0.05896 (12) | 0.0512 (13) | |
C98 | 0.3469 (3) | 0.0278 (2) | 0.04844 (11) | 0.0707 (16) | |
H98 | 0.3074 | 0.0007 | 0.0108 | 0.085* | |
C99 | 0.3277 (3) | −0.0217 (2) | 0.09303 (16) | 0.0866 (19) | |
H99 | 0.2750 | −0.0826 | 0.0858 | 0.104* | |
C100 | 0.3855 (4) | 0.0178 (3) | 0.14814 (13) | 0.098 (2) | |
H100 | 0.3724 | −0.0160 | 0.1786 | 0.118* | |
C101 | 0.4626 (4) | 0.1069 (3) | 0.15867 (10) | 0.180 (5) | |
H101 | 0.5021 | 0.1340 | 0.1963 | 0.216* | |
C102 | 0.4818 (4) | 0.1565 (2) | 0.11408 (14) | 0.145 (4) | |
H102 | 0.5344 | 0.2174 | 0.1213 | 0.174* | |
C103 | 0.3640 (3) | 0.1188 (2) | −0.06846 (13) | 0.0584 (14) | |
C104 | 0.2784 (3) | 0.1356 (3) | −0.09440 (19) | 0.086 (2) | |
H104 | 0.2670 | 0.1810 | −0.0770 | 0.103* | |
C105 | 0.2095 (3) | 0.0861 (4) | −0.14577 (19) | 0.127 (3) | |
H105 | 0.1510 | 0.0976 | −0.1635 | 0.152* | |
C106 | 0.2262 (4) | 0.0198 (3) | −0.17120 (13) | 0.147 (5) | |
H106 | 0.1791 | −0.0140 | −0.2063 | 0.176* | |
C107 | 0.3118 (5) | 0.0029 (3) | −0.1453 (2) | 0.136 (4) | |
H107 | 0.3232 | −0.0424 | −0.1626 | 0.163* | |
C108 | 0.3807 (3) | 0.0524 (3) | −0.09389 (19) | 0.087 (2) | |
H108 | 0.4391 | 0.0409 | −0.0762 | 0.104* | |
O9 | 0.5621 (2) | 0.47012 (18) | −0.01227 (12) | 0.0466 (8) | |
H9O | 0.6080 | 0.4485 | −0.0214 | 0.070* | |
O10 | 0.3424 (3) | 0.3690 (2) | −0.07450 (12) | 0.0606 (9) | |
H10A | 0.3729 | 0.4016 | −0.1002 | 0.103* | |
H10B | 0.2733 | 0.3698 | −0.0915 | 0.103* | |
C109 | 0.9759 (5) | 0.6742 (4) | 0.6573 (2) | 0.101 (2) | |
C110 | 1.0499 (4) | 0.7645 (4) | 0.6689 (2) | 0.101 (2) | |
H110 | 1.0980 | 0.7874 | 0.6474 | 0.121* | |
C111 | 1.0536 (4) | 0.8214 (3) | 0.7120 (3) | 0.116 (3) | |
H111 | 1.1042 | 0.8831 | 0.7199 | 0.139* | |
C112 | 0.9832 (5) | 0.7880 (5) | 0.7435 (2) | 0.128 (3) | |
H112 | 0.9857 | 0.8269 | 0.7729 | 0.154* | |
C113 | 0.9092 (4) | 0.6977 (5) | 0.7319 (3) | 0.140 (4) | |
H113 | 0.8611 | 0.6749 | 0.7534 | 0.167* | |
C114 | 0.9055 (4) | 0.6408 (3) | 0.6888 (3) | 0.116 (3) | |
H114 | 0.8550 | 0.5791 | 0.6808 | 0.139* | |
C115 | 0.9734 (10) | 0.6133 (7) | 0.6133 (4) | 0.186 (5) | |
H11A | 1.0096 | 0.6492 | 0.5874 | 0.280* | |
H11B | 0.9005 | 0.5737 | 0.5925 | 0.280* | |
H11C | 1.0084 | 0.5762 | 0.6305 | 0.280* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zr1 | 0.0240 (2) | 0.0229 (2) | 0.0229 (2) | 0.01021 (17) | 0.00587 (17) | 0.00221 (16) |
O1 | 0.0296 (16) | 0.0450 (18) | 0.0472 (18) | 0.0200 (14) | 0.0113 (14) | 0.0134 (14) |
Si1 | 0.0269 (6) | 0.0388 (7) | 0.0364 (7) | 0.0169 (6) | 0.0087 (5) | 0.0088 (5) |
C1 | 0.022 (2) | 0.060 (3) | 0.032 (2) | 0.019 (2) | 0.000 (2) | 0.008 (2) |
C2 | 0.026 (3) | 0.062 (3) | 0.053 (3) | 0.019 (2) | 0.003 (2) | −0.011 (3) |
C3 | 0.037 (3) | 0.095 (4) | 0.061 (4) | 0.030 (3) | 0.003 (3) | −0.029 (3) |
C4 | 0.050 (4) | 0.149 (6) | 0.039 (3) | 0.047 (4) | 0.011 (3) | 0.000 (4) |
C5 | 0.058 (4) | 0.116 (5) | 0.055 (4) | 0.040 (4) | 0.027 (3) | 0.035 (4) |
C6 | 0.044 (3) | 0.078 (4) | 0.047 (3) | 0.033 (3) | 0.018 (3) | 0.023 (3) |
C7 | 0.041 (3) | 0.041 (3) | 0.037 (3) | 0.018 (2) | 0.013 (2) | 0.014 (2) |
C8 | 0.048 (3) | 0.047 (3) | 0.073 (4) | 0.019 (3) | −0.001 (3) | 0.005 (3) |
C9 | 0.057 (4) | 0.052 (4) | 0.084 (4) | 0.013 (3) | −0.015 (3) | 0.004 (3) |
C10 | 0.095 (5) | 0.045 (3) | 0.064 (4) | 0.022 (4) | 0.004 (3) | −0.003 (3) |
C11 | 0.080 (5) | 0.053 (4) | 0.111 (5) | 0.028 (3) | 0.036 (4) | −0.006 (3) |
C12 | 0.054 (3) | 0.043 (3) | 0.080 (4) | 0.018 (3) | 0.022 (3) | −0.003 (3) |
C13 | 0.038 (3) | 0.039 (3) | 0.037 (3) | 0.022 (2) | 0.010 (2) | 0.005 (2) |
C14 | 0.050 (3) | 0.062 (3) | 0.060 (3) | 0.024 (3) | 0.002 (3) | 0.020 (3) |
C15 | 0.068 (4) | 0.076 (4) | 0.066 (4) | 0.031 (3) | −0.017 (3) | 0.018 (3) |
C16 | 0.113 (5) | 0.068 (4) | 0.044 (3) | 0.051 (4) | 0.014 (3) | 0.020 (3) |
C17 | 0.094 (5) | 0.084 (4) | 0.090 (4) | 0.055 (4) | 0.058 (4) | 0.049 (4) |
C18 | 0.059 (3) | 0.069 (4) | 0.076 (4) | 0.041 (3) | 0.036 (3) | 0.040 (3) |
O2 | 0.0318 (15) | 0.0296 (16) | 0.0338 (16) | 0.0143 (13) | 0.0078 (13) | 0.0033 (12) |
Si2 | 0.0343 (7) | 0.0263 (6) | 0.0361 (7) | 0.0138 (5) | 0.0098 (5) | 0.0063 (5) |
C19 | 0.041 (3) | 0.031 (2) | 0.037 (3) | 0.016 (2) | 0.011 (2) | 0.016 (2) |
C20 | 0.047 (3) | 0.048 (3) | 0.041 (3) | 0.021 (2) | 0.004 (2) | 0.014 (2) |
C21 | 0.059 (4) | 0.055 (3) | 0.038 (3) | 0.013 (3) | 0.000 (3) | 0.015 (2) |
C22 | 0.042 (3) | 0.088 (4) | 0.059 (4) | 0.018 (3) | 0.003 (3) | 0.036 (3) |
C23 | 0.050 (4) | 0.102 (5) | 0.078 (4) | 0.044 (3) | 0.024 (3) | 0.038 (4) |
C24 | 0.045 (3) | 0.058 (3) | 0.055 (3) | 0.029 (3) | 0.017 (3) | 0.017 (2) |
C25 | 0.047 (3) | 0.029 (2) | 0.039 (3) | 0.009 (2) | 0.013 (2) | −0.001 (2) |
C26 | 0.044 (3) | 0.066 (4) | 0.062 (3) | 0.010 (3) | 0.018 (3) | 0.003 (3) |
C27 | 0.055 (4) | 0.097 (5) | 0.098 (5) | −0.004 (4) | 0.035 (4) | −0.012 (4) |
C28 | 0.110 (6) | 0.073 (5) | 0.085 (5) | −0.016 (4) | 0.056 (5) | 0.001 (4) |
C29 | 0.124 (6) | 0.052 (4) | 0.061 (4) | 0.006 (4) | 0.038 (4) | 0.018 (3) |
C30 | 0.075 (4) | 0.040 (3) | 0.053 (3) | 0.016 (3) | 0.025 (3) | 0.013 (3) |
C31 | 0.029 (2) | 0.030 (3) | 0.043 (3) | 0.014 (2) | 0.006 (2) | 0.001 (2) |
C32 | 0.047 (3) | 0.038 (3) | 0.044 (3) | 0.017 (2) | 0.014 (2) | 0.004 (2) |
C33 | 0.075 (4) | 0.052 (3) | 0.043 (3) | 0.028 (3) | 0.021 (3) | 0.003 (3) |
C34 | 0.073 (4) | 0.058 (4) | 0.055 (4) | 0.033 (3) | 0.017 (3) | −0.012 (3) |
C35 | 0.075 (4) | 0.036 (3) | 0.064 (4) | 0.025 (3) | 0.024 (3) | −0.004 (3) |
C36 | 0.064 (3) | 0.034 (3) | 0.051 (3) | 0.023 (2) | 0.019 (3) | 0.005 (2) |
O3 | 0.0343 (16) | 0.0349 (16) | 0.0347 (16) | 0.0161 (13) | 0.0138 (13) | 0.0058 (13) |
Si3 | 0.0285 (6) | 0.0339 (7) | 0.0303 (6) | 0.0150 (5) | 0.0112 (5) | 0.0059 (5) |
C37 | 0.030 (2) | 0.041 (3) | 0.033 (2) | 0.016 (2) | 0.009 (2) | 0.000 (2) |
C38 | 0.038 (3) | 0.057 (3) | 0.052 (3) | 0.027 (2) | 0.014 (2) | 0.016 (3) |
C39 | 0.057 (3) | 0.065 (3) | 0.058 (3) | 0.039 (3) | 0.011 (3) | 0.016 (3) |
C40 | 0.042 (3) | 0.071 (4) | 0.059 (3) | 0.035 (3) | 0.002 (3) | −0.007 (3) |
C41 | 0.033 (3) | 0.064 (4) | 0.073 (4) | 0.018 (3) | 0.023 (3) | 0.000 (3) |
C42 | 0.042 (3) | 0.050 (3) | 0.057 (3) | 0.022 (3) | 0.021 (2) | 0.007 (2) |
C43 | 0.032 (2) | 0.040 (3) | 0.033 (2) | 0.016 (2) | 0.016 (2) | 0.009 (2) |
C44 | 0.039 (3) | 0.040 (3) | 0.051 (3) | 0.016 (2) | 0.010 (2) | 0.005 (2) |
C45 | 0.045 (3) | 0.044 (3) | 0.060 (3) | 0.012 (3) | 0.010 (3) | −0.003 (3) |
C46 | 0.080 (4) | 0.037 (3) | 0.063 (4) | 0.025 (3) | 0.026 (3) | 0.007 (3) |
C47 | 0.092 (4) | 0.051 (4) | 0.058 (4) | 0.040 (3) | 0.005 (3) | 0.013 (3) |
C48 | 0.060 (3) | 0.039 (3) | 0.047 (3) | 0.020 (3) | 0.002 (3) | 0.006 (2) |
C49 | 0.037 (3) | 0.032 (2) | 0.035 (3) | 0.018 (2) | 0.011 (2) | 0.0066 (19) |
C50 | 0.061 (3) | 0.063 (3) | 0.041 (3) | 0.017 (3) | 0.017 (3) | −0.004 (3) |
C51 | 0.099 (5) | 0.077 (4) | 0.045 (4) | 0.025 (4) | 0.020 (3) | −0.005 (3) |
C52 | 0.101 (5) | 0.062 (4) | 0.045 (4) | 0.022 (4) | −0.009 (3) | −0.008 (3) |
C53 | 0.047 (3) | 0.088 (4) | 0.067 (4) | 0.013 (3) | −0.007 (3) | −0.006 (3) |
C54 | 0.044 (3) | 0.068 (3) | 0.048 (3) | 0.016 (3) | 0.006 (3) | −0.001 (3) |
O4 | 0.0537 (18) | 0.0282 (16) | 0.0281 (15) | 0.0117 (14) | 0.0168 (14) | 0.0062 (12) |
O5 | 0.0318 (17) | 0.0507 (19) | 0.057 (2) | 0.0108 (15) | −0.0045 (15) | 0.0126 (16) |
Zr2 | 0.0303 (2) | 0.0344 (3) | 0.0276 (2) | 0.0132 (2) | 0.00774 (19) | 0.01103 (18) |
O6 | 0.0401 (18) | 0.061 (2) | 0.0329 (17) | 0.0210 (16) | 0.0061 (14) | 0.0133 (15) |
Si4 | 0.0404 (7) | 0.0398 (7) | 0.0293 (7) | 0.0176 (6) | 0.0071 (6) | 0.0091 (5) |
C55 | 0.038 (3) | 0.037 (3) | 0.040 (3) | 0.015 (2) | 0.001 (2) | 0.000 (2) |
C56 | 0.068 (4) | 0.088 (4) | 0.052 (3) | 0.052 (3) | 0.006 (3) | 0.017 (3) |
C57 | 0.096 (5) | 0.113 (5) | 0.086 (5) | 0.075 (5) | 0.004 (4) | 0.022 (4) |
C58 | 0.055 (4) | 0.080 (4) | 0.122 (6) | 0.040 (3) | 0.002 (4) | −0.014 (4) |
C59 | 0.061 (4) | 0.079 (4) | 0.093 (5) | 0.028 (3) | 0.027 (3) | −0.011 (4) |
C60 | 0.049 (3) | 0.056 (3) | 0.060 (3) | 0.021 (3) | 0.018 (3) | 0.003 (3) |
C61 | 0.050 (3) | 0.044 (3) | 0.045 (3) | 0.028 (3) | 0.016 (2) | 0.019 (2) |
C62 | 0.074 (4) | 0.045 (3) | 0.040 (3) | 0.027 (3) | 0.024 (3) | 0.009 (2) |
C63 | 0.095 (4) | 0.054 (3) | 0.053 (3) | 0.044 (3) | 0.039 (3) | 0.021 (3) |
C64 | 0.080 (4) | 0.071 (4) | 0.073 (4) | 0.039 (4) | 0.046 (3) | 0.045 (3) |
C65 | 0.057 (4) | 0.102 (5) | 0.071 (4) | 0.008 (3) | 0.015 (3) | 0.046 (4) |
C66 | 0.056 (4) | 0.082 (4) | 0.048 (3) | 0.012 (3) | 0.013 (3) | 0.031 (3) |
C67 | 0.062 (3) | 0.046 (3) | 0.037 (3) | 0.028 (3) | 0.018 (2) | 0.012 (2) |
C68 | 0.073 (4) | 0.056 (4) | 0.089 (4) | 0.027 (3) | −0.028 (3) | −0.011 (3) |
C69 | 0.124 (6) | 0.056 (5) | 0.116 (6) | 0.025 (4) | −0.054 (5) | −0.022 (4) |
C70 | 0.208 (10) | 0.055 (4) | 0.095 (5) | 0.060 (6) | 0.049 (6) | 0.002 (4) |
C71 | 0.204 (10) | 0.059 (5) | 0.308 (14) | 0.059 (6) | 0.193 (11) | 0.036 (6) |
C72 | 0.115 (6) | 0.050 (4) | 0.278 (11) | 0.038 (4) | 0.120 (7) | 0.022 (5) |
O7 | 0.0347 (18) | 0.061 (2) | 0.0419 (18) | 0.0118 (15) | 0.0108 (14) | 0.0144 (15) |
Si5 | 0.0317 (7) | 0.0464 (8) | 0.0426 (8) | 0.0120 (6) | 0.0099 (6) | 0.0108 (6) |
C73 | 0.034 (3) | 0.052 (3) | 0.044 (3) | 0.013 (2) | 0.007 (2) | 0.010 (2) |
C74 | 0.055 (3) | 0.073 (4) | 0.098 (5) | 0.028 (3) | 0.037 (3) | 0.040 (3) |
C75 | 0.072 (4) | 0.078 (4) | 0.108 (5) | 0.025 (4) | 0.050 (4) | 0.048 (4) |
C76 | 0.088 (5) | 0.060 (4) | 0.075 (4) | 0.016 (4) | 0.022 (4) | 0.030 (3) |
C77 | 0.095 (5) | 0.063 (4) | 0.091 (5) | 0.042 (4) | 0.031 (4) | 0.025 (3) |
C78 | 0.063 (3) | 0.056 (3) | 0.071 (4) | 0.025 (3) | 0.027 (3) | 0.016 (3) |
C79 | 0.049 (3) | 0.045 (3) | 0.049 (3) | 0.014 (2) | 0.016 (3) | 0.010 (2) |
C80 | 0.123 (6) | 0.112 (5) | 0.067 (4) | 0.079 (5) | −0.026 (4) | −0.023 (4) |
C81 | 0.183 (9) | 0.139 (7) | 0.079 (5) | 0.111 (7) | −0.033 (5) | −0.038 (5) |
C82 | 0.133 (6) | 0.083 (5) | 0.079 (5) | 0.052 (5) | 0.045 (5) | 0.008 (4) |
C83 | 0.064 (4) | 0.079 (4) | 0.108 (5) | 0.028 (3) | 0.034 (4) | −0.002 (4) |
C84 | 0.048 (3) | 0.076 (4) | 0.076 (4) | 0.023 (3) | 0.014 (3) | −0.011 (3) |
C85 | 0.033 (3) | 0.049 (3) | 0.050 (3) | 0.018 (2) | 0.008 (2) | 0.004 (3) |
C86 | 0.067 (4) | 0.056 (4) | 0.057 (4) | 0.016 (3) | −0.007 (3) | 0.007 (3) |
C87 | 0.081 (4) | 0.067 (4) | 0.068 (4) | 0.019 (3) | −0.010 (3) | −0.011 (3) |
C88 | 0.067 (4) | 0.100 (5) | 0.047 (3) | 0.044 (4) | 0.004 (3) | 0.002 (4) |
C89 | 0.056 (3) | 0.072 (4) | 0.054 (4) | 0.032 (3) | 0.012 (3) | 0.018 (3) |
C90 | 0.044 (3) | 0.051 (3) | 0.048 (3) | 0.020 (2) | 0.008 (2) | 0.010 (2) |
O8 | 0.063 (2) | 0.0402 (18) | 0.052 (2) | 0.0233 (16) | 0.0164 (17) | 0.0134 (15) |
Si6 | 0.0557 (8) | 0.0332 (7) | 0.0431 (8) | 0.0159 (6) | 0.0125 (6) | 0.0033 (6) |
C91 | 0.062 (3) | 0.043 (3) | 0.060 (3) | 0.011 (3) | 0.012 (3) | −0.021 (3) |
C92 | 0.082 (5) | 0.068 (4) | 0.079 (4) | 0.009 (3) | 0.045 (4) | −0.017 (3) |
C93 | 0.091 (6) | 0.094 (5) | 0.100 (6) | −0.006 (5) | 0.050 (5) | −0.034 (4) |
C94 | 0.073 (5) | 0.129 (8) | 0.166 (9) | 0.003 (6) | 0.027 (6) | −0.078 (7) |
C95 | 0.062 (5) | 0.112 (7) | 0.208 (10) | 0.036 (5) | −0.002 (6) | −0.047 (7) |
C96 | 0.059 (4) | 0.067 (4) | 0.145 (7) | 0.025 (4) | 0.002 (4) | −0.012 (4) |
C97 | 0.071 (3) | 0.040 (3) | 0.047 (3) | 0.030 (3) | 0.015 (3) | 0.008 (2) |
C98 | 0.086 (4) | 0.058 (4) | 0.053 (3) | 0.018 (3) | 0.019 (3) | 0.012 (3) |
C99 | 0.111 (5) | 0.058 (4) | 0.072 (4) | 0.016 (4) | 0.030 (4) | 0.026 (3) |
C100 | 0.176 (7) | 0.074 (5) | 0.055 (4) | 0.058 (5) | 0.042 (4) | 0.025 (3) |
C101 | 0.342 (14) | 0.057 (5) | 0.044 (4) | 0.012 (6) | 0.027 (6) | 0.011 (4) |
C102 | 0.257 (11) | 0.051 (4) | 0.040 (4) | 0.004 (5) | 0.012 (5) | 0.006 (3) |
C103 | 0.056 (3) | 0.048 (3) | 0.049 (3) | −0.002 (3) | 0.020 (3) | 0.012 (3) |
C104 | 0.070 (4) | 0.070 (4) | 0.071 (4) | −0.001 (3) | −0.002 (4) | 0.014 (3) |
C105 | 0.080 (5) | 0.126 (7) | 0.069 (5) | −0.032 (5) | −0.017 (4) | 0.025 (5) |
C106 | 0.127 (8) | 0.135 (8) | 0.053 (5) | −0.064 (6) | 0.032 (5) | −0.026 (5) |
C107 | 0.134 (7) | 0.112 (6) | 0.090 (6) | −0.032 (6) | 0.065 (6) | −0.046 (5) |
C108 | 0.100 (5) | 0.068 (4) | 0.068 (4) | 0.005 (4) | 0.039 (4) | −0.017 (3) |
O9 | 0.056 (2) | 0.0290 (16) | 0.0470 (18) | 0.0118 (15) | 0.0133 (15) | 0.0186 (14) |
O10 | 0.070 (2) | 0.072 (2) | 0.0330 (18) | 0.0303 (19) | 0.0055 (16) | 0.0164 (16) |
C109 | 0.106 (6) | 0.083 (6) | 0.106 (6) | 0.058 (5) | −0.010 (5) | 0.020 (5) |
C110 | 0.086 (5) | 0.100 (6) | 0.098 (6) | 0.031 (5) | 0.011 (4) | 0.039 (5) |
C111 | 0.102 (6) | 0.102 (6) | 0.101 (6) | 0.003 (5) | 0.030 (5) | 0.006 (5) |
C112 | 0.121 (7) | 0.115 (7) | 0.133 (7) | 0.043 (6) | 0.027 (6) | 0.034 (6) |
C113 | 0.100 (7) | 0.110 (7) | 0.239 (12) | 0.065 (6) | 0.065 (7) | 0.078 (8) |
C114 | 0.076 (5) | 0.077 (5) | 0.201 (10) | 0.040 (4) | 0.039 (6) | 0.051 (6) |
C115 | 0.298 (15) | 0.155 (9) | 0.121 (8) | 0.123 (10) | 0.042 (9) | 0.043 (7) |
Zr1—O3 | 1.967 (3) | Si4—C55 | 1.875 (3) |
Zr1—O1 | 1.970 (3) | Si4—C61 | 1.877 (2) |
Zr1—O2 | 1.974 (3) | Si4—C67 | 1.877 (3) |
Zr1—O4 | 2.133 (3) | C55—C56 | 1.3900 |
Zr1—O4i | 2.174 (3) | C55—C60 | 1.3900 |
Zr1—O5 | 2.329 (3) | C56—C57 | 1.3900 |
Zr1—Zr1i | 3.5506 (11) | C56—H56 | 0.9500 |
O1—Si1 | 1.617 (3) | C57—C58 | 1.3900 |
Si1—C13 | 1.879 (2) | C57—H57 | 0.9500 |
Si1—C7 | 1.879 (3) | C58—C59 | 1.3900 |
Si1—C1 | 1.886 (2) | C58—H58 | 0.9500 |
C1—C2 | 1.3900 | C59—C60 | 1.3900 |
C1—C6 | 1.3900 | C59—H59 | 0.9500 |
C2—C3 | 1.3900 | C60—H60 | 0.9500 |
C2—H2 | 0.9500 | C61—C62 | 1.3900 |
C3—C4 | 1.3900 | C61—C66 | 1.3900 |
C3—H3 | 0.9500 | C62—C63 | 1.3900 |
C4—C5 | 1.3900 | C62—H62 | 0.9500 |
C4—H4 | 0.9500 | C63—C64 | 1.3900 |
C5—C6 | 1.3900 | C63—H63 | 0.9500 |
C5—H5 | 0.9500 | C64—C65 | 1.3900 |
C6—H6 | 0.9500 | C64—H64 | 0.9500 |
C7—C8 | 1.3900 | C65—C66 | 1.3900 |
C7—C12 | 1.3900 | C65—H65 | 0.9500 |
C8—C9 | 1.3900 | C66—H66 | 0.9500 |
C8—H8 | 0.9500 | C67—C68 | 1.3900 |
C9—C10 | 1.3900 | C67—C72 | 1.3900 |
C9—H9 | 0.9500 | C68—C69 | 1.3900 |
C10—C11 | 1.3900 | C68—H68 | 0.9500 |
C10—H10 | 0.9500 | C69—C70 | 1.3900 |
C11—C12 | 1.3900 | C69—H69 | 0.9500 |
C11—H11 | 0.9500 | C70—C71 | 1.3900 |
C12—H12 | 0.9500 | C70—H70 | 0.9500 |
C13—C14 | 1.3900 | C71—C72 | 1.3900 |
C13—C18 | 1.3900 | C71—H71 | 0.9500 |
C14—C15 | 1.3900 | C72—H72 | 0.9500 |
C14—H14 | 0.9500 | O7—Si5 | 1.613 (3) |
C15—C16 | 1.3900 | Si5—C73 | 1.880 (3) |
C15—H15 | 0.9500 | Si5—C79 | 1.882 (3) |
C16—C17 | 1.3900 | Si5—C85 | 1.896 (2) |
C16—H16 | 0.9500 | C73—C74 | 1.3900 |
C17—C18 | 1.3900 | C73—C78 | 1.3900 |
C17—H17 | 0.9500 | C74—C75 | 1.3900 |
C18—H18 | 0.9500 | C74—H74 | 0.9500 |
O2—Si2 | 1.621 (3) | C75—C76 | 1.3900 |
Si2—C25 | 1.881 (2) | C75—H75 | 0.9500 |
Si2—C31 | 1.883 (2) | C76—C77 | 1.3900 |
Si2—C19 | 1.895 (2) | C76—H76 | 0.9500 |
C19—C20 | 1.3900 | C77—C78 | 1.3900 |
C19—C24 | 1.3900 | C77—H77 | 0.9500 |
C20—C21 | 1.3900 | C78—H78 | 0.9500 |
C20—H20 | 0.9500 | C79—C80 | 1.3900 |
C21—C22 | 1.3900 | C79—C84 | 1.3900 |
C21—H21 | 0.9500 | C80—C81 | 1.3900 |
C22—C23 | 1.3900 | C80—H80 | 0.9500 |
C22—H22 | 0.9500 | C81—C82 | 1.3900 |
C23—C24 | 1.3900 | C81—H81 | 0.9500 |
C23—H23 | 0.9500 | C82—C83 | 1.3900 |
C24—H24 | 0.9500 | C82—H82 | 0.9500 |
C25—C26 | 1.3900 | C83—C84 | 1.3900 |
C25—C30 | 1.3900 | C83—H83 | 0.9500 |
C26—C27 | 1.3900 | C84—H84 | 0.9500 |
C26—H26 | 0.9500 | C85—C86 | 1.3900 |
C27—C28 | 1.3900 | C85—C90 | 1.3900 |
C27—H27 | 0.9500 | C86—C87 | 1.3900 |
C28—C29 | 1.3900 | C86—H86 | 0.9500 |
C28—H28 | 0.9500 | C87—C88 | 1.3900 |
C29—C30 | 1.3900 | C87—H87 | 0.9500 |
C29—H29 | 0.9500 | C88—C89 | 1.3900 |
C30—H30 | 0.9500 | C88—H88 | 0.9500 |
C31—C32 | 1.3900 | C89—C90 | 1.3900 |
C31—C36 | 1.3900 | C89—H89 | 0.9500 |
C32—C33 | 1.3900 | C90—H90 | 0.9500 |
C32—H32 | 0.9500 | O8—Si6 | 1.617 (3) |
C33—C34 | 1.3900 | Si6—C103 | 1.866 (3) |
C33—H33 | 0.9500 | Si6—C97 | 1.868 (3) |
C34—C35 | 1.3900 | Si6—C91 | 1.887 (3) |
C34—H34 | 0.9500 | C91—C92 | 1.3900 |
C35—C36 | 1.3900 | C91—C96 | 1.3900 |
C35—H35 | 0.9500 | C92—C93 | 1.3900 |
C36—H36 | 0.9500 | C92—H92 | 0.9500 |
O3—Si3 | 1.618 (3) | C93—C94 | 1.3900 |
Si3—C49 | 1.873 (2) | C93—H93 | 0.9500 |
Si3—C37 | 1.885 (2) | C94—C95 | 1.3900 |
Si3—C43 | 1.889 (2) | C94—H94 | 0.9500 |
C37—C38 | 1.3900 | C95—C96 | 1.3900 |
C37—C42 | 1.3900 | C95—H95 | 0.9500 |
C38—C39 | 1.3900 | C96—H96 | 0.9500 |
C38—H38 | 0.9500 | C97—C98 | 1.3900 |
C39—C40 | 1.3900 | C97—C102 | 1.3900 |
C39—H39 | 0.9500 | C98—C99 | 1.3900 |
C40—C41 | 1.3900 | C98—H98 | 0.9500 |
C40—H40 | 0.9500 | C99—C100 | 1.3900 |
C41—C42 | 1.3900 | C99—H99 | 0.9500 |
C41—H41 | 0.9500 | C100—C101 | 1.3900 |
C42—H42 | 0.9500 | C100—H100 | 0.9500 |
C43—C44 | 1.3900 | C101—C102 | 1.3900 |
C43—C48 | 1.3900 | C101—H101 | 0.9500 |
C44—C45 | 1.3900 | C102—H102 | 0.9500 |
C44—H44 | 0.9500 | C103—C104 | 1.3900 |
C45—C46 | 1.3900 | C103—C108 | 1.3900 |
C45—H45 | 0.9500 | C104—C105 | 1.3900 |
C46—C47 | 1.3900 | C104—H104 | 0.9500 |
C46—H46 | 0.9500 | C105—C106 | 1.3900 |
C47—C48 | 1.3900 | C105—H105 | 0.9500 |
C47—H47 | 0.9500 | C106—C107 | 1.3900 |
C48—H48 | 0.9500 | C106—H106 | 0.9500 |
C49—C50 | 1.3900 | C107—C108 | 1.3900 |
C49—C54 | 1.3900 | C107—H107 | 0.9500 |
C50—C51 | 1.3900 | C108—H108 | 0.9500 |
C50—H50 | 0.9500 | O9—Zr2ii | 2.227 (3) |
C51—C52 | 1.3900 | O9—H9O | 0.9532 |
C51—H51 | 0.9500 | O10—H10A | 0.9178 |
C52—C53 | 1.3900 | O10—H10B | 0.9971 |
C52—H52 | 0.9500 | C109—C110 | 1.3900 |
C53—C54 | 1.3900 | C109—C114 | 1.3900 |
C53—H53 | 0.9500 | C109—C115 | 1.457 (11) |
C54—H54 | 0.9500 | C110—C111 | 1.3900 |
O4—Zr1i | 2.174 (3) | C110—H110 | 0.9500 |
O4—H4O | 0.9314 | C111—C112 | 1.3900 |
O5—H5A | 0.9872 | C111—H111 | 0.9500 |
O5—H5B | 0.9486 | C112—C113 | 1.3900 |
Zr2—O8 | 1.954 (3) | C112—H112 | 0.9500 |
Zr2—O6 | 1.958 (3) | C113—C114 | 1.3900 |
Zr2—O7 | 1.964 (3) | C113—H113 | 0.9500 |
Zr2—O9 | 2.210 (3) | C114—H114 | 0.9500 |
Zr2—O9ii | 2.227 (3) | C115—H11A | 0.9800 |
Zr2—O10 | 2.328 (3) | C115—H11B | 0.9800 |
Zr2—Zr2ii | 3.5999 (11) | C115—H11C | 0.9800 |
O6—Si4 | 1.621 (3) | ||
O3—Zr1—O1 | 100.27 (11) | O7—Zr2—O10 | 83.02 (12) |
O3—Zr1—O2 | 100.74 (11) | O9—Zr2—O10 | 79.52 (11) |
O1—Zr1—O2 | 99.31 (11) | O9ii—Zr2—O10 | 81.26 (11) |
O3—Zr1—O4 | 153.66 (11) | O8—Zr2—Zr2ii | 127.81 (9) |
O1—Zr1—O4 | 96.26 (11) | O6—Zr2—Zr2ii | 94.71 (9) |
O2—Zr1—O4 | 96.62 (10) | O7—Zr2—Zr2ii | 124.29 (9) |
O3—Zr1—O4i | 88.58 (10) | O9—Zr2—Zr2ii | 35.93 (8) |
O1—Zr1—O4i | 97.28 (11) | O9ii—Zr2—Zr2ii | 35.61 (8) |
O2—Zr1—O4i | 159.15 (10) | O10—Zr2—Zr2ii | 78.13 (9) |
O4—Zr1—O4i | 68.98 (11) | Si4—O6—Zr2 | 168.6 (2) |
O3—Zr1—O5 | 82.28 (11) | O6—Si4—C55 | 109.00 (15) |
O1—Zr1—O5 | 175.30 (12) | O6—Si4—C61 | 109.96 (15) |
O2—Zr1—O5 | 84.01 (11) | C55—Si4—C61 | 110.98 (15) |
O4—Zr1—O5 | 80.00 (12) | O6—Si4—C67 | 107.60 (17) |
O4i—Zr1—O5 | 78.78 (11) | C55—Si4—C67 | 110.33 (16) |
O3—Zr1—Zr1i | 121.56 (8) | C61—Si4—C67 | 108.90 (16) |
O1—Zr1—Zr1i | 98.22 (9) | C56—C55—C60 | 120.0 |
O2—Zr1—Zr1i | 129.91 (8) | C56—C55—Si4 | 120.56 (19) |
O4—Zr1—Zr1i | 34.86 (7) | C60—C55—Si4 | 119.44 (19) |
O4i—Zr1—Zr1i | 34.12 (7) | C57—C56—C55 | 120.0 |
O5—Zr1—Zr1i | 77.08 (8) | C57—C56—H56 | 120.0 |
Si1—O1—Zr1 | 169.22 (18) | C55—C56—H56 | 120.0 |
O1—Si1—C13 | 108.28 (14) | C56—C57—C58 | 120.0 |
O1—Si1—C7 | 111.54 (15) | C56—C57—H57 | 120.0 |
C13—Si1—C7 | 108.61 (15) | C58—C57—H57 | 120.0 |
O1—Si1—C1 | 109.24 (15) | C59—C58—C57 | 120.0 |
C13—Si1—C1 | 109.09 (14) | C59—C58—H58 | 120.0 |
C7—Si1—C1 | 110.02 (14) | C57—C58—H58 | 120.0 |
C2—C1—C6 | 120.0 | C58—C59—C60 | 120.0 |
C2—C1—Si1 | 119.19 (18) | C58—C59—H59 | 120.0 |
C6—C1—Si1 | 120.58 (18) | C60—C59—H59 | 120.0 |
C1—C2—C3 | 120.0 | C59—C60—C55 | 120.0 |
C1—C2—H2 | 120.0 | C59—C60—H60 | 120.0 |
C3—C2—H2 | 120.0 | C55—C60—H60 | 120.0 |
C4—C3—C2 | 120.0 | C62—C61—C66 | 120.0 |
C4—C3—H3 | 120.0 | C62—C61—Si4 | 120.00 (17) |
C2—C3—H3 | 120.0 | C66—C61—Si4 | 120.00 (17) |
C5—C4—C3 | 120.0 | C63—C62—C61 | 120.0 |
C5—C4—H4 | 120.0 | C63—C62—H62 | 120.0 |
C3—C4—H4 | 120.0 | C61—C62—H62 | 120.0 |
C4—C5—C6 | 120.0 | C62—C63—C64 | 120.0 |
C4—C5—H5 | 120.0 | C62—C63—H63 | 120.0 |
C6—C5—H5 | 120.0 | C64—C63—H63 | 120.0 |
C5—C6—C1 | 120.0 | C65—C64—C63 | 120.0 |
C5—C6—H6 | 120.0 | C65—C64—H64 | 120.0 |
C1—C6—H6 | 120.0 | C63—C64—H64 | 120.0 |
C8—C7—C12 | 120.0 | C64—C65—C66 | 120.0 |
C8—C7—Si1 | 120.66 (17) | C64—C65—H65 | 120.0 |
C12—C7—Si1 | 119.05 (18) | C66—C65—H65 | 120.0 |
C7—C8—C9 | 120.0 | C65—C66—C61 | 120.0 |
C7—C8—H8 | 120.0 | C65—C66—H66 | 120.0 |
C9—C8—H8 | 120.0 | C61—C66—H66 | 120.0 |
C10—C9—C8 | 120.0 | C68—C67—C72 | 120.0 |
C10—C9—H9 | 120.0 | C68—C67—Si4 | 122.4 (2) |
C8—C9—H9 | 120.0 | C72—C67—Si4 | 117.6 (2) |
C9—C10—C11 | 120.0 | C69—C68—C67 | 120.0 |
C9—C10—H10 | 120.0 | C69—C68—H68 | 120.0 |
C11—C10—H10 | 120.0 | C67—C68—H68 | 120.0 |
C12—C11—C10 | 120.0 | C70—C69—C68 | 120.0 |
C12—C11—H11 | 120.0 | C70—C69—H69 | 120.0 |
C10—C11—H11 | 120.0 | C68—C69—H69 | 120.0 |
C11—C12—C7 | 120.0 | C69—C70—C71 | 120.0 |
C11—C12—H12 | 120.0 | C69—C70—H70 | 120.0 |
C7—C12—H12 | 120.0 | C71—C70—H70 | 120.0 |
C14—C13—C18 | 120.0 | C72—C71—C70 | 120.0 |
C14—C13—Si1 | 119.73 (17) | C72—C71—H71 | 120.0 |
C18—C13—Si1 | 120.07 (17) | C70—C71—H71 | 120.0 |
C15—C14—C13 | 120.0 | C71—C72—C67 | 120.0 |
C15—C14—H14 | 120.0 | C71—C72—H72 | 120.0 |
C13—C14—H14 | 120.0 | C67—C72—H72 | 120.0 |
C16—C15—C14 | 120.0 | Si5—O7—Zr2 | 170.06 (19) |
C16—C15—H15 | 120.0 | O7—Si5—C73 | 109.55 (16) |
C14—C15—H15 | 120.0 | O7—Si5—C79 | 109.75 (17) |
C15—C16—C17 | 120.0 | C73—Si5—C79 | 109.86 (16) |
C15—C16—H16 | 120.0 | O7—Si5—C85 | 108.64 (15) |
C17—C16—H16 | 120.0 | C73—Si5—C85 | 108.79 (15) |
C18—C17—C16 | 120.0 | C79—Si5—C85 | 110.22 (16) |
C18—C17—H17 | 120.0 | C74—C73—C78 | 120.0 |
C16—C17—H17 | 120.0 | C74—C73—Si5 | 119.85 (19) |
C17—C18—C13 | 120.0 | C78—C73—Si5 | 120.04 (19) |
C17—C18—H18 | 120.0 | C73—C74—C75 | 120.0 |
C13—C18—H18 | 120.0 | C73—C74—H74 | 120.0 |
Si2—O2—Zr1 | 159.77 (16) | C75—C74—H74 | 120.0 |
O2—Si2—C25 | 111.36 (14) | C76—C75—C74 | 120.0 |
O2—Si2—C31 | 110.47 (13) | C76—C75—H75 | 120.0 |
C25—Si2—C31 | 108.17 (14) | C74—C75—H75 | 120.0 |
O2—Si2—C19 | 107.47 (14) | C75—C76—C77 | 120.0 |
C25—Si2—C19 | 110.10 (14) | C75—C76—H76 | 120.0 |
C31—Si2—C19 | 109.27 (14) | C77—C76—H76 | 120.0 |
C20—C19—C24 | 120.0 | C76—C77—C78 | 120.0 |
C20—C19—Si2 | 118.88 (17) | C76—C77—H77 | 120.0 |
C24—C19—Si2 | 120.86 (17) | C78—C77—H77 | 120.0 |
C19—C20—C21 | 120.0 | C77—C78—C73 | 120.0 |
C19—C20—H20 | 120.0 | C77—C78—H78 | 120.0 |
C21—C20—H20 | 120.0 | C73—C78—H78 | 120.0 |
C22—C21—C20 | 120.0 | C80—C79—C84 | 120.0 |
C22—C21—H21 | 120.0 | C80—C79—Si5 | 118.4 (2) |
C20—C21—H21 | 120.0 | C84—C79—Si5 | 121.3 (2) |
C21—C22—C23 | 120.0 | C79—C80—C81 | 120.0 |
C21—C22—H22 | 120.0 | C79—C80—H80 | 120.0 |
C23—C22—H22 | 120.0 | C81—C80—H80 | 120.0 |
C24—C23—C22 | 120.0 | C82—C81—C80 | 120.0 |
C24—C23—H23 | 120.0 | C82—C81—H81 | 120.0 |
C22—C23—H23 | 120.0 | C80—C81—H81 | 120.0 |
C23—C24—C19 | 120.0 | C83—C82—C81 | 120.0 |
C23—C24—H24 | 120.0 | C83—C82—H82 | 120.0 |
C19—C24—H24 | 120.0 | C81—C82—H82 | 120.0 |
C26—C25—C30 | 120.0 | C82—C83—C84 | 120.0 |
C26—C25—Si2 | 119.09 (19) | C82—C83—H83 | 120.0 |
C30—C25—Si2 | 120.83 (19) | C84—C83—H83 | 120.0 |
C25—C26—C27 | 120.0 | C83—C84—C79 | 120.0 |
C25—C26—H26 | 120.0 | C83—C84—H84 | 120.0 |
C27—C26—H26 | 120.0 | C79—C84—H84 | 120.0 |
C28—C27—C26 | 120.0 | C86—C85—C90 | 120.0 |
C28—C27—H27 | 120.0 | C86—C85—Si5 | 120.24 (18) |
C26—C27—H27 | 120.0 | C90—C85—Si5 | 119.54 (18) |
C27—C28—C29 | 120.0 | C85—C86—C87 | 120.0 |
C27—C28—H28 | 120.0 | C85—C86—H86 | 120.0 |
C29—C28—H28 | 120.0 | C87—C86—H86 | 120.0 |
C28—C29—C30 | 120.0 | C88—C87—C86 | 120.0 |
C28—C29—H29 | 120.0 | C88—C87—H87 | 120.0 |
C30—C29—H29 | 120.0 | C86—C87—H87 | 120.0 |
C29—C30—C25 | 120.0 | C87—C88—C89 | 120.0 |
C29—C30—H30 | 120.0 | C87—C88—H88 | 120.0 |
C25—C30—H30 | 120.0 | C89—C88—H88 | 120.0 |
C32—C31—C36 | 120.0 | C88—C89—C90 | 120.0 |
C32—C31—Si2 | 120.57 (15) | C88—C89—H89 | 120.0 |
C36—C31—Si2 | 119.37 (15) | C90—C89—H89 | 120.0 |
C33—C32—C31 | 120.0 | C89—C90—C85 | 120.0 |
C33—C32—H32 | 120.0 | C89—C90—H90 | 120.0 |
C31—C32—H32 | 120.0 | C85—C90—H90 | 120.0 |
C32—C33—C34 | 120.0 | Si6—O8—Zr2 | 176.1 (2) |
C32—C33—H33 | 120.0 | O8—Si6—C103 | 108.62 (18) |
C34—C33—H33 | 120.0 | O8—Si6—C97 | 110.57 (17) |
C35—C34—C33 | 120.0 | C103—Si6—C97 | 109.62 (16) |
C35—C34—H34 | 120.0 | O8—Si6—C91 | 108.74 (17) |
C33—C34—H34 | 120.0 | C103—Si6—C91 | 109.54 (17) |
C34—C35—C36 | 120.0 | C97—Si6—C91 | 109.73 (19) |
C34—C35—H35 | 120.0 | C92—C91—C96 | 120.0 |
C36—C35—H35 | 120.0 | C92—C91—Si6 | 119.7 (3) |
C35—C36—C31 | 120.0 | C96—C91—Si6 | 120.3 (3) |
C35—C36—H36 | 120.0 | C93—C92—C91 | 120.0 |
C31—C36—H36 | 120.0 | C93—C92—H92 | 120.0 |
Si3—O3—Zr1 | 158.70 (17) | C91—C92—H92 | 120.0 |
O3—Si3—C49 | 107.00 (14) | C92—C93—C94 | 120.0 |
O3—Si3—C37 | 110.19 (13) | C92—C93—H93 | 120.0 |
C49—Si3—C37 | 110.91 (14) | C94—C93—H93 | 120.0 |
O3—Si3—C43 | 108.20 (14) | C95—C94—C93 | 120.0 |
C49—Si3—C43 | 110.94 (13) | C95—C94—H94 | 120.0 |
C37—Si3—C43 | 109.54 (13) | C93—C94—H94 | 120.0 |
C38—C37—C42 | 120.0 | C94—C95—C96 | 120.0 |
C38—C37—Si3 | 119.78 (15) | C94—C95—H95 | 120.0 |
C42—C37—Si3 | 120.15 (15) | C96—C95—H95 | 120.0 |
C37—C38—C39 | 120.0 | C95—C96—C91 | 120.0 |
C37—C38—H38 | 120.0 | C95—C96—H96 | 120.0 |
C39—C38—H38 | 120.0 | C91—C96—H96 | 120.0 |
C38—C39—C40 | 120.0 | C98—C97—C102 | 120.0 |
C38—C39—H39 | 120.0 | C98—C97—Si6 | 121.86 (19) |
C40—C39—H39 | 120.0 | C102—C97—Si6 | 118.13 (19) |
C41—C40—C39 | 120.0 | C99—C98—C97 | 120.0 |
C41—C40—H40 | 120.0 | C99—C98—H98 | 120.0 |
C39—C40—H40 | 120.0 | C97—C98—H98 | 120.0 |
C40—C41—C42 | 120.0 | C98—C99—C100 | 120.0 |
C40—C41—H41 | 120.0 | C98—C99—H99 | 120.0 |
C42—C41—H41 | 120.0 | C100—C99—H99 | 120.0 |
C41—C42—C37 | 120.0 | C101—C100—C99 | 120.0 |
C41—C42—H42 | 120.0 | C101—C100—H100 | 120.0 |
C37—C42—H42 | 120.0 | C99—C100—H100 | 120.0 |
C44—C43—C48 | 120.0 | C102—C101—C100 | 120.0 |
C44—C43—Si3 | 119.81 (15) | C102—C101—H101 | 120.0 |
C48—C43—Si3 | 119.59 (15) | C100—C101—H101 | 120.0 |
C43—C44—C45 | 120.0 | C101—C102—C97 | 120.0 |
C43—C44—H44 | 120.0 | C101—C102—H102 | 120.0 |
C45—C44—H44 | 120.0 | C97—C102—H102 | 120.0 |
C46—C45—C44 | 120.0 | C104—C103—C108 | 120.0 |
C46—C45—H45 | 120.0 | C104—C103—Si6 | 118.9 (3) |
C44—C45—H45 | 120.0 | C108—C103—Si6 | 121.1 (3) |
C45—C46—C47 | 120.0 | C105—C104—C103 | 120.0 |
C45—C46—H46 | 120.0 | C105—C104—H104 | 120.0 |
C47—C46—H46 | 120.0 | C103—C104—H104 | 120.0 |
C48—C47—C46 | 120.0 | C104—C105—C106 | 120.0 |
C48—C47—H47 | 120.0 | C104—C105—H105 | 120.0 |
C46—C47—H47 | 120.0 | C106—C105—H105 | 120.0 |
C47—C48—C43 | 120.0 | C107—C106—C105 | 120.0 |
C47—C48—H48 | 120.0 | C107—C106—H106 | 120.0 |
C43—C48—H48 | 120.0 | C105—C106—H106 | 120.0 |
C50—C49—C54 | 120.0 | C108—C107—C106 | 120.0 |
C50—C49—Si3 | 122.20 (17) | C108—C107—H107 | 120.0 |
C54—C49—Si3 | 117.80 (17) | C106—C107—H107 | 120.0 |
C51—C50—C49 | 120.0 | C107—C108—C103 | 120.0 |
C51—C50—H50 | 120.0 | C107—C108—H108 | 120.0 |
C49—C50—H50 | 120.0 | C103—C108—H108 | 120.0 |
C50—C51—C52 | 120.0 | Zr2—O9—Zr2ii | 108.46 (13) |
C50—C51—H51 | 120.0 | Zr2—O9—H9O | 125.8 |
C52—C51—H51 | 120.0 | Zr2ii—O9—H9O | 125.8 |
C53—C52—C51 | 120.0 | Zr2—O10—H10A | 123.0 |
C53—C52—H52 | 120.0 | Zr2—O10—H10B | 126.3 |
C51—C52—H52 | 120.0 | H10A—O10—H10B | 94.8 |
C52—C53—C54 | 120.0 | C110—C109—C114 | 120.0 |
C52—C53—H53 | 120.0 | C110—C109—C115 | 120.4 (7) |
C54—C53—H53 | 120.0 | C114—C109—C115 | 119.6 (7) |
C53—C54—C49 | 120.0 | C109—C110—C111 | 120.0 |
C53—C54—H54 | 120.0 | C109—C110—H110 | 120.0 |
C49—C54—H54 | 120.0 | C111—C110—H110 | 120.0 |
Zr1—O4—Zr1i | 111.02 (11) | C112—C111—C110 | 120.0 |
Zr1—O4—H4O | 124.5 | C112—C111—H111 | 120.0 |
Zr1i—O4—H4O | 124.5 | C110—C111—H111 | 120.0 |
Zr1—O5—H5A | 120.4 | C111—C112—C113 | 120.0 |
Zr1—O5—H5B | 113.1 | C111—C112—H112 | 120.0 |
H5A—O5—H5B | 98.5 | C113—C112—H112 | 120.0 |
O8—Zr2—O6 | 99.13 (13) | C114—C113—C112 | 120.0 |
O8—Zr2—O7 | 102.30 (13) | C114—C113—H113 | 120.0 |
O6—Zr2—O7 | 100.24 (12) | C112—C113—H113 | 120.0 |
O8—Zr2—O9 | 92.52 (12) | C113—C114—C109 | 120.0 |
O6—Zr2—O9 | 95.46 (11) | C113—C114—H114 | 120.0 |
O7—Zr2—O9 | 156.30 (11) | C109—C114—H114 | 120.0 |
O8—Zr2—O9ii | 161.33 (12) | C109—C115—H11A | 109.5 |
O6—Zr2—O9ii | 92.19 (12) | C109—C115—H11B | 109.5 |
O7—Zr2—O9ii | 90.12 (12) | H11A—C115—H11B | 109.5 |
O9—Zr2—O9ii | 71.54 (13) | C109—C115—H11C | 109.5 |
O8—Zr2—O10 | 86.43 (12) | H11A—C115—H11C | 109.5 |
O6—Zr2—O10 | 172.72 (12) | H11B—C115—H11C | 109.5 |
Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) −x+1, −y+1, −z. |