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
Key indicators
- Single-crystal X-ray study
- T = 183 K
- Mean (C-C) = 0.013 Å
- R factor = 0.039
- wR factor = 0.106
- Data-to-parameter ratio = 10.7
checkCIF/PLATON results
No syntax errors found Datablock: tt586
Alert level A THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.4941
Author Response: The title compound is a minor product from a reaction and crystals were obtained after a complicated procedure lasting several days. All operations had to be performed under strict inert conditions in anhydrous solvents, since it had to be sure that the only water source was the amount of water added deliberately (cf. _publ_section_exptl_prep). The reaction as well as the crystallisation were done several times and only once crystalline material was obtained. The crystal was the best out of this badge, although it was very small and did nor diffract very well. The data set was recorded some years ago on a CAD4 diffractometer, so for the sake of time in combination with a weakly diffracting crystal, the theta(max) value is quite small leading to this problem as well as to several other level A, B and C alerts. Nevertheless, there are more than 9000 observed reflections and the important parts of the structure, i.e. the coordination spheres of the zirconium atoms, show a good resolution. The phenyl substituents as well as the solvent molecule are not improtant for the point that we would like to state with this strucure. |
PLAT023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6]..... 20.56 Deg.
Author Response: vide infra |
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 20.56 Deg.
Author Response: vide infra |
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C101
Author Response: vide infra |
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.39 Ratio
Author Response: Several of the phenyl substituents of the triphenylsilanolate ligands might be more appropriatley resolved as disordered due to a rotation around the carbon silicon bond. Nevertheless, this would even have worsened the data parameter ratio, so we decided to refine only one conformation. This is also the reason for a number of additional A, B and C level alerts. |
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C71
Author Response: vide infra |
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C81
Author Response: vide infra |
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C67 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C97 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C100 PLAT420_ALERT_2_B D-H Without Acceptor O4 - H4O ... ?
Author Response: The \m-hydroxo as well as the water ligands are situated in a hydrophobic cavity built up by the big number of phenyl groups of the triphenylsilanolato ligands. |
PLAT420_ALERT_2_B D-H Without Acceptor O5 - H5A ... ?
Author Response: The \m-hydroxo as well as the water ligands are situated in a hydrophobic cavity built up by the big number of phenyl groups of the triphenylsilanolato ligands. |
PLAT420_ALERT_2_B D-H Without Acceptor O9 - H9O ... ?
Author Response: The \m-hydroxo as well as the water ligands are situated in a hydrophobic cavity built up by the big number of phenyl groups of the triphenylsilanolato ligands. |
PLAT420_ALERT_2_B D-H Without Acceptor O10 - H10B ... ?
Author Response: The \m-hydroxo as well as the water ligands are situated in a hydrophobic cavity built up by the big number of phenyl groups of the triphenylsilanolato ligands. |
Alert level C PLAT213_ALERT_2_C Atom C101 has ADP max/min Ratio ............. 3.30 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.08 Ratio
Author Response: Several of the phenyl substituents of the triphenylsilanolate ligands might be more appropriatley resolved as disordered due to a rotation around the carbon silicon bond. Nevertheless, this would even have worsened the data parameter ratio, so we decided to refine only one conformation. This is also the reason for a number of additional A, B and C level alerts. |
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.66 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Zr2 - O9 .. 9.52 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C57
Author Response: vide infra |
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C65
Author Response: vide infra |
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C69
Author Response: vide infra |
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C72
Author Response: vide infra |
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C94
Author Response: vide infra |
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C95
Author Response: vide infra |
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C102
Author Response: vide infra |
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C107
Author Response: vide infra |
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Zr1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Zr2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C70 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C79 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C113 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C109 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 13
4 ALERT level A = In general: serious problem 10 ALERT level B = Potentially serious problem 19 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 26 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion
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. |