Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804021968/cv6367sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804021968/cv6367Isup2.hkl |
CCDC reference: 252766
Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
[Ti2O(C13H21)4] | Z = 2 |
Mr = 820.93 | F(000) = 896 |
Triclinic, P1 | Dx = 1.135 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.6900 (8) Å | Cell parameters from 2932 reflections |
b = 11.7225 (8) Å | θ = 2–25° |
c = 20.2272 (13) Å | µ = 0.37 mm−1 |
α = 90.196 (2)° | T = 164 K |
β = 101.945 (2)° | Needle, red-brown |
γ = 103.992 (2)° | 0.30 × 0.25 × 0.10 mm |
V = 2402.5 (3) Å3 |
Bruker SMART CCD area-detector diffractometer | 7637 independent reflections |
Radiation source: fine-focus sealed tube | 4690 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.046 |
ω scans | θmax = 25.6°, θmin = 2.0° |
Absorption correction: multi-scan (Blessing, 1995) | h = −12→12 |
Tmin = 0.898, Tmax = 0.964 | k = −14→12 |
10782 measured reflections | l = −20→24 |
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)] = 0.065 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.174 | H-atom parameters constrained |
S = 0.99 | w = 1/[σ2(Fo2) + (0.0907P)2] where P = (Fo2 + 2Fc2)/3 |
7637 reflections | (Δ/σ)max = 0.001 |
523 parameters | Δρmax = 1.24 e Å−3 |
0 restraints | Δρmin = −0.40 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 | ||
Ti1 | 0.02541 (7) | 0.60861 (7) | 0.57296 (4) | 0.0191 (2) | |
Ti2 | −0.03979 (8) | 0.88961 (7) | 0.06426 (4) | 0.0209 (2) | |
O1 | 0.0000 | 0.5000 | 0.5000 | 0.0225 (10) | |
O2 | 0.0000 | 1.0000 | 0.0000 | 0.0247 (10) | |
C1 | 0.1907 (4) | 0.7800 (4) | 0.5472 (2) | 0.0212 (10) | |
C2 | 0.0777 (4) | 0.7627 (4) | 0.4939 (2) | 0.0196 (10) | |
H2 | 0.0744 | 0.7398 | 0.4484 | 0.023* | |
C3 | −0.0302 (4) | 0.7843 (4) | 0.5185 (2) | 0.0204 (10) | |
C4 | 0.0178 (4) | 0.8113 (4) | 0.5883 (2) | 0.0230 (10) | |
H4 | −0.0324 | 0.8288 | 0.6188 | 0.028* | |
C5 | 0.1506 (4) | 0.8086 (4) | 0.6061 (2) | 0.0248 (11) | |
H5 | 0.2046 | 0.8234 | 0.6504 | 0.030* | |
C6 | 0.1121 (4) | 0.5534 (4) | 0.6897 (2) | 0.0209 (10) | |
C7 | 0.0159 (4) | 0.6147 (4) | 0.6961 (2) | 0.0230 (11) | |
H7 | 0.0328 | 0.6876 | 0.7211 | 0.028* | |
C8 | −0.1113 (4) | 0.5496 (4) | 0.6591 (2) | 0.0210 (10) | |
C9 | −0.0898 (4) | 0.4500 (4) | 0.6290 (2) | 0.0222 (10) | |
H9 | −0.1559 | 0.3906 | 0.6008 | 0.027* | |
C10 | 0.0443 (4) | 0.4520 (4) | 0.6470 (2) | 0.0226 (10) | |
H10 | 0.0837 | 0.3943 | 0.6328 | 0.027* | |
C11 | 0.0296 (4) | 0.7169 (4) | 0.0267 (2) | 0.0224 (10) | |
C12 | −0.0668 (4) | 0.7408 (4) | −0.0267 (2) | 0.0233 (11) | |
H12 | −0.0513 | 0.7655 | −0.0696 | 0.028* | |
C13 | −0.1902 (4) | 0.7227 (4) | −0.0073 (2) | 0.0220 (10) | |
C14 | −0.1675 (4) | 0.6891 (4) | 0.0599 (2) | 0.0244 (11) | |
H14 | −0.2322 | 0.6710 | 0.0867 | 0.029* | |
C15 | −0.0345 (4) | 0.6863 (4) | 0.0814 (2) | 0.0248 (11) | |
H15 | 0.0055 | 0.6673 | 0.1251 | 0.030* | |
C16 | 0.0665 (4) | 0.9405 (4) | 0.1871 (2) | 0.0248 (11) | |
C17 | −0.0641 (4) | 0.8776 (4) | 0.1857 (2) | 0.0239 (11) | |
H17 | −0.0880 | 0.8031 | 0.2043 | 0.029* | |
C18 | −0.1548 (4) | 0.9394 (4) | 0.1531 (2) | 0.0249 (11) | |
C19 | −0.0776 (4) | 1.0421 (4) | 0.1312 (2) | 0.0239 (11) | |
H19 | −0.1108 | 1.1014 | 0.1067 | 0.029* | |
C20 | 0.0563 (4) | 1.0420 (4) | 0.1517 (2) | 0.0238 (11) | |
H20 | 0.1284 | 1.1011 | 0.1431 | 0.029* | |
C21 | 0.3328 (4) | 0.7839 (4) | 0.5398 (2) | 0.0223 (10) | |
C22 | 0.3568 (5) | 0.6609 (4) | 0.5395 (3) | 0.0344 (12) | |
H22A | 0.2948 | 0.6122 | 0.5015 | 0.052* | |
H22B | 0.3438 | 0.6252 | 0.5820 | 0.052* | |
H22C | 0.4474 | 0.6664 | 0.5347 | 0.052* | |
C23 | 0.4318 (5) | 0.8617 (5) | 0.5976 (3) | 0.0474 (15) | |
H23A | 0.5217 | 0.8670 | 0.5917 | 0.071* | |
H23B | 0.4212 | 0.8273 | 0.6409 | 0.071* | |
H23C | 0.4160 | 0.9406 | 0.5975 | 0.071* | |
C24 | 0.3548 (5) | 0.8394 (4) | 0.4733 (2) | 0.0332 (12) | |
H24A | 0.4443 | 0.8413 | 0.4681 | 0.050* | |
H24B | 0.3435 | 0.9199 | 0.4741 | 0.050* | |
H24C | 0.2905 | 0.7927 | 0.4353 | 0.050* | |
C25 | −0.1632 (4) | 0.7941 (4) | 0.4752 (2) | 0.0235 (11) | |
C26 | −0.1441 (5) | 0.8395 (4) | 0.4060 (2) | 0.0332 (12) | |
H26A | −0.0786 | 0.9155 | 0.4125 | 0.050* | |
H26B | −0.2282 | 0.8492 | 0.3795 | 0.050* | |
H26C | −0.1131 | 0.7828 | 0.3819 | 0.050* | |
C27 | −0.2156 (5) | 0.8844 (5) | 0.5097 (3) | 0.0374 (13) | |
H27A | −0.2316 | 0.8572 | 0.5536 | 0.056* | |
H27B | −0.2984 | 0.8932 | 0.4810 | 0.056* | |
H27C | −0.1504 | 0.9606 | 0.5163 | 0.056* | |
C28 | −0.2646 (4) | 0.6750 (4) | 0.4647 (2) | 0.0315 (12) | |
H28A | −0.2319 | 0.6183 | 0.4417 | 0.047* | |
H28B | −0.3481 | 0.6840 | 0.4371 | 0.047* | |
H28C | −0.2788 | 0.6466 | 0.5088 | 0.047* | |
C29 | 0.2457 (4) | 0.5687 (4) | 0.7395 (2) | 0.0274 (11) | |
C30 | 0.3399 (5) | 0.5133 (7) | 0.7112 (3) | 0.067 (2) | |
H30A | 0.3626 | 0.5551 | 0.6717 | 0.101* | |
H30B | 0.2974 | 0.4304 | 0.6976 | 0.101* | |
H30C | 0.4203 | 0.5189 | 0.7459 | 0.101* | |
C31 | 0.3092 (6) | 0.6965 (5) | 0.7626 (3) | 0.072 (2) | |
H31A | 0.3829 | 0.7010 | 0.8013 | 0.107* | |
H31B | 0.2438 | 0.7325 | 0.7760 | 0.107* | |
H31C | 0.3421 | 0.7388 | 0.7255 | 0.107* | |
C32 | 0.2148 (5) | 0.5018 (5) | 0.8014 (2) | 0.0382 (13) | |
H32A | 0.2961 | 0.5119 | 0.8362 | 0.057* | |
H32B | 0.1781 | 0.4179 | 0.7881 | 0.057* | |
H32C | 0.1506 | 0.5327 | 0.8194 | 0.057* | |
C33 | −0.2430 (4) | 0.5627 (4) | 0.6731 (2) | 0.0261 (11) | |
C34 | −0.3604 (4) | 0.4898 (5) | 0.6216 (3) | 0.0359 (13) | |
H34A | −0.4426 | 0.4989 | 0.6327 | 0.054* | |
H34B | −0.3585 | 0.4067 | 0.6228 | 0.054* | |
H34C | −0.3555 | 0.5170 | 0.5762 | 0.054* | |
C35 | −0.2512 (5) | 0.6908 (4) | 0.6765 (3) | 0.0390 (13) | |
H35A | −0.1741 | 0.7372 | 0.7089 | 0.059* | |
H35B | −0.3319 | 0.6950 | 0.6912 | 0.059* | |
H35C | −0.2528 | 0.7225 | 0.6317 | 0.059* | |
C36 | −0.2509 (5) | 0.5120 (5) | 0.7430 (2) | 0.0363 (13) | |
H36A | −0.1786 | 0.5591 | 0.7777 | 0.054* | |
H36B | −0.2435 | 0.4303 | 0.7420 | 0.054* | |
H36C | −0.3356 | 0.5144 | 0.7537 | 0.054* | |
C37 | 0.1690 (4) | 0.7080 (4) | 0.0219 (2) | 0.0230 (11) | |
C38 | 0.2137 (5) | 0.6198 (5) | 0.0711 (3) | 0.0468 (15) | |
H38A | 0.2128 | 0.6447 | 0.1172 | 0.070* | |
H38B | 0.3033 | 0.6164 | 0.0686 | 0.070* | |
H38C | 0.1535 | 0.5417 | 0.0589 | 0.070* | |
C39 | 0.2666 (5) | 0.8275 (4) | 0.0360 (3) | 0.0353 (13) | |
H39A | 0.2325 | 0.8846 | 0.0069 | 0.053* | |
H39B | 0.3513 | 0.8218 | 0.0266 | 0.053* | |
H39C | 0.2791 | 0.8533 | 0.0835 | 0.053* | |
C40 | 0.1641 (5) | 0.6619 (4) | −0.0499 (2) | 0.0358 (13) | |
H40A | 0.0961 | 0.5877 | −0.0610 | 0.054* | |
H40B | 0.2500 | 0.6485 | −0.0524 | 0.054* | |
H40C | 0.1430 | 0.7200 | −0.0823 | 0.054* | |
C41 | −0.3234 (4) | 0.7196 (4) | −0.0540 (2) | 0.0259 (11) | |
C42 | −0.4341 (5) | 0.6335 (5) | −0.0290 (3) | 0.0494 (15) | |
H42A | −0.4132 | 0.5567 | −0.0237 | 0.074* | |
H42B | −0.5175 | 0.6249 | −0.0620 | 0.074* | |
H42C | −0.4425 | 0.6638 | 0.0147 | 0.074* | |
C43 | −0.3514 (5) | 0.8412 (4) | −0.0591 (3) | 0.0373 (13) | |
H43A | −0.3620 | 0.8679 | −0.0151 | 0.056* | |
H43B | −0.4327 | 0.8369 | −0.0931 | 0.056* | |
H43C | −0.2777 | 0.8968 | −0.0725 | 0.056* | |
C44 | −0.3230 (5) | 0.6717 (4) | −0.1248 (2) | 0.0344 (12) | |
H44A | −0.2567 | 0.7266 | −0.1439 | 0.052* | |
H44B | −0.4104 | 0.6630 | −0.1542 | 0.052* | |
H44C | −0.3017 | 0.5948 | −0.1213 | 0.052* | |
C45 | 0.1884 (4) | 0.9231 (4) | 0.2373 (2) | 0.0270 (11) | |
C46 | 0.3162 (5) | 1.0015 (5) | 0.2214 (3) | 0.0440 (14) | |
H46A | 0.3927 | 0.9896 | 0.2542 | 0.066* | |
H46B | 0.3136 | 1.0844 | 0.2243 | 0.066* | |
H46C | 0.3231 | 0.9803 | 0.1756 | 0.066* | |
C47 | 0.1987 (6) | 0.7965 (5) | 0.2399 (3) | 0.0508 (16) | |
H47A | 0.1198 | 0.7473 | 0.2524 | 0.076* | |
H47B | 0.2772 | 0.7916 | 0.2737 | 0.076* | |
H47C | 0.2057 | 0.7686 | 0.1954 | 0.076* | |
C48 | 0.1778 (5) | 0.9668 (5) | 0.3072 (2) | 0.0415 (14) | |
H48A | 0.1036 | 0.9134 | 0.3215 | 0.062* | |
H48B | 0.1633 | 1.0462 | 0.3045 | 0.062* | |
H48C | 0.2597 | 0.9685 | 0.3401 | 0.062* | |
C49 | −0.2970 (5) | 0.9234 (4) | 0.1630 (2) | 0.0305 (12) | |
C50 | −0.3718 (5) | 0.9960 (5) | 0.1153 (3) | 0.0401 (13) | |
H50A | −0.3228 | 1.0789 | 0.1213 | 0.060* | |
H50B | −0.4593 | 0.9884 | 0.1253 | 0.060* | |
H50C | −0.3817 | 0.9675 | 0.0684 | 0.060* | |
C51 | −0.3760 (5) | 0.7964 (5) | 0.1557 (3) | 0.0533 (17) | |
H51A | −0.3899 | 0.7660 | 0.1089 | 0.080* | |
H51B | −0.4616 | 0.7916 | 0.1674 | 0.080* | |
H51C | −0.3276 | 0.7493 | 0.1862 | 0.080* | |
C52 | −0.2795 (6) | 0.9731 (5) | 0.2358 (3) | 0.0477 (15) | |
H52A | −0.2328 | 0.9266 | 0.2676 | 0.072* | |
H52B | −0.3663 | 0.9689 | 0.2458 | 0.072* | |
H52C | −0.2282 | 1.0553 | 0.2404 | 0.072* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ti1 | 0.0182 (5) | 0.0220 (5) | 0.0194 (5) | 0.0077 (4) | 0.0061 (3) | −0.0002 (3) |
Ti2 | 0.0201 (5) | 0.0221 (5) | 0.0228 (5) | 0.0076 (4) | 0.0071 (3) | 0.0018 (4) |
O1 | 0.023 (2) | 0.025 (2) | 0.019 (2) | 0.003 (2) | 0.0077 (18) | −0.0016 (19) |
O2 | 0.028 (3) | 0.022 (2) | 0.026 (2) | 0.008 (2) | 0.0071 (19) | −0.0019 (19) |
C1 | 0.025 (3) | 0.017 (2) | 0.023 (3) | 0.007 (2) | 0.005 (2) | 0.0027 (19) |
C2 | 0.019 (2) | 0.015 (2) | 0.025 (2) | 0.0044 (19) | 0.0047 (19) | −0.0016 (19) |
C3 | 0.020 (2) | 0.014 (2) | 0.029 (3) | 0.0067 (19) | 0.006 (2) | −0.002 (2) |
C4 | 0.023 (3) | 0.024 (3) | 0.028 (3) | 0.015 (2) | 0.008 (2) | 0.001 (2) |
C5 | 0.027 (3) | 0.022 (3) | 0.022 (3) | 0.004 (2) | 0.000 (2) | −0.002 (2) |
C6 | 0.015 (2) | 0.032 (3) | 0.017 (2) | 0.007 (2) | 0.0049 (18) | 0.003 (2) |
C7 | 0.022 (3) | 0.030 (3) | 0.019 (2) | 0.008 (2) | 0.008 (2) | −0.003 (2) |
C8 | 0.023 (3) | 0.022 (2) | 0.019 (2) | 0.007 (2) | 0.0078 (19) | 0.0039 (19) |
C9 | 0.022 (3) | 0.019 (2) | 0.027 (3) | 0.004 (2) | 0.010 (2) | 0.001 (2) |
C10 | 0.024 (3) | 0.026 (3) | 0.024 (3) | 0.016 (2) | 0.007 (2) | 0.002 (2) |
C11 | 0.020 (2) | 0.019 (2) | 0.029 (3) | 0.004 (2) | 0.008 (2) | −0.001 (2) |
C12 | 0.024 (3) | 0.024 (3) | 0.023 (3) | 0.006 (2) | 0.008 (2) | 0.003 (2) |
C13 | 0.015 (2) | 0.025 (3) | 0.029 (3) | 0.007 (2) | 0.007 (2) | 0.000 (2) |
C14 | 0.020 (3) | 0.024 (3) | 0.032 (3) | 0.007 (2) | 0.011 (2) | 0.004 (2) |
C15 | 0.030 (3) | 0.022 (3) | 0.021 (2) | 0.007 (2) | 0.003 (2) | 0.001 (2) |
C16 | 0.026 (3) | 0.026 (3) | 0.023 (3) | 0.011 (2) | 0.002 (2) | −0.003 (2) |
C17 | 0.029 (3) | 0.023 (3) | 0.025 (3) | 0.010 (2) | 0.013 (2) | 0.002 (2) |
C18 | 0.033 (3) | 0.023 (3) | 0.022 (3) | 0.010 (2) | 0.009 (2) | −0.001 (2) |
C19 | 0.026 (3) | 0.024 (3) | 0.027 (3) | 0.013 (2) | 0.009 (2) | 0.003 (2) |
C20 | 0.026 (3) | 0.021 (3) | 0.024 (3) | 0.004 (2) | 0.010 (2) | 0.000 (2) |
C21 | 0.017 (2) | 0.027 (3) | 0.023 (3) | 0.005 (2) | 0.0051 (19) | 0.003 (2) |
C22 | 0.029 (3) | 0.040 (3) | 0.041 (3) | 0.017 (2) | 0.013 (2) | 0.011 (2) |
C23 | 0.027 (3) | 0.063 (4) | 0.049 (4) | 0.006 (3) | 0.008 (3) | −0.009 (3) |
C24 | 0.025 (3) | 0.037 (3) | 0.043 (3) | 0.013 (2) | 0.013 (2) | 0.010 (2) |
C25 | 0.022 (3) | 0.026 (3) | 0.028 (3) | 0.014 (2) | 0.007 (2) | 0.001 (2) |
C26 | 0.028 (3) | 0.040 (3) | 0.038 (3) | 0.020 (2) | 0.005 (2) | 0.006 (2) |
C27 | 0.031 (3) | 0.045 (3) | 0.043 (3) | 0.027 (3) | 0.006 (2) | −0.002 (3) |
C28 | 0.023 (3) | 0.035 (3) | 0.036 (3) | 0.007 (2) | 0.003 (2) | 0.004 (2) |
C29 | 0.024 (3) | 0.035 (3) | 0.025 (3) | 0.013 (2) | 0.003 (2) | 0.007 (2) |
C30 | 0.036 (3) | 0.150 (7) | 0.031 (3) | 0.053 (4) | 0.005 (3) | 0.009 (4) |
C31 | 0.040 (4) | 0.048 (4) | 0.094 (5) | −0.006 (3) | −0.039 (4) | 0.022 (4) |
C32 | 0.037 (3) | 0.050 (3) | 0.029 (3) | 0.017 (3) | 0.004 (2) | 0.005 (3) |
C33 | 0.026 (3) | 0.027 (3) | 0.034 (3) | 0.015 (2) | 0.014 (2) | 0.002 (2) |
C34 | 0.025 (3) | 0.044 (3) | 0.044 (3) | 0.012 (2) | 0.014 (2) | 0.002 (3) |
C35 | 0.031 (3) | 0.039 (3) | 0.057 (4) | 0.017 (3) | 0.022 (3) | 0.004 (3) |
C36 | 0.036 (3) | 0.044 (3) | 0.038 (3) | 0.016 (3) | 0.021 (2) | 0.002 (3) |
C37 | 0.017 (2) | 0.028 (3) | 0.028 (3) | 0.012 (2) | 0.005 (2) | 0.000 (2) |
C38 | 0.043 (3) | 0.054 (4) | 0.055 (4) | 0.028 (3) | 0.017 (3) | 0.015 (3) |
C39 | 0.026 (3) | 0.039 (3) | 0.043 (3) | 0.010 (2) | 0.010 (2) | −0.005 (2) |
C40 | 0.025 (3) | 0.042 (3) | 0.045 (3) | 0.014 (2) | 0.010 (2) | −0.007 (3) |
C41 | 0.018 (3) | 0.030 (3) | 0.029 (3) | 0.005 (2) | 0.005 (2) | 0.001 (2) |
C42 | 0.028 (3) | 0.063 (4) | 0.053 (4) | 0.006 (3) | 0.006 (3) | 0.008 (3) |
C43 | 0.032 (3) | 0.042 (3) | 0.042 (3) | 0.021 (3) | 0.003 (2) | −0.004 (3) |
C44 | 0.024 (3) | 0.035 (3) | 0.040 (3) | 0.008 (2) | −0.003 (2) | −0.007 (2) |
C45 | 0.027 (3) | 0.029 (3) | 0.025 (3) | 0.009 (2) | 0.002 (2) | 0.000 (2) |
C46 | 0.022 (3) | 0.070 (4) | 0.036 (3) | 0.011 (3) | −0.003 (2) | −0.001 (3) |
C47 | 0.050 (4) | 0.046 (4) | 0.051 (4) | 0.024 (3) | −0.017 (3) | −0.003 (3) |
C48 | 0.045 (3) | 0.050 (4) | 0.032 (3) | 0.020 (3) | 0.004 (2) | 0.001 (3) |
C49 | 0.030 (3) | 0.036 (3) | 0.032 (3) | 0.016 (2) | 0.013 (2) | 0.002 (2) |
C50 | 0.029 (3) | 0.057 (4) | 0.041 (3) | 0.019 (3) | 0.012 (2) | 0.003 (3) |
C51 | 0.034 (3) | 0.043 (4) | 0.092 (5) | 0.008 (3) | 0.037 (3) | 0.001 (3) |
C52 | 0.052 (4) | 0.072 (4) | 0.035 (3) | 0.033 (3) | 0.022 (3) | 0.009 (3) |
Ti1—C1 | 2.470 (4) | C25—C27 | 1.539 (6) |
Ti1—C2 | 2.456 (4) | C26—H26A | 0.9800 |
Ti1—C3 | 2.479 (4) | C26—H26B | 0.9800 |
Ti1—C4 | 2.418 (4) | C26—H26C | 0.9800 |
Ti1—C5 | 2.416 (4) | C27—H27A | 0.9800 |
Ti1—C6 | 2.499 (4) | C27—H27B | 0.9800 |
Ti1—C7 | 2.516 (4) | C27—H27C | 0.9800 |
Ti1—C8 | 2.495 (4) | C28—H28A | 0.9800 |
Ti1—C9 | 2.396 (4) | C28—H28B | 0.9800 |
Ti1—C10 | 2.393 (4) | C28—H28C | 0.9800 |
Ti1—Cg1 | 2.134 | C29—C31 | 1.515 (7) |
Ti1—Cg2 | 2.146 | C29—C30 | 1.522 (7) |
Ti1—O1 | 1.8780 (8) | C29—C32 | 1.531 (6) |
Ti2—C11 | 2.485 (4) | C30—H30A | 0.9800 |
Ti2—C12 | 2.455 (4) | C30—H30B | 0.9800 |
Ti2—C13 | 2.450 (4) | C30—H30C | 0.9800 |
Ti2—C14 | 2.407 (4) | C31—H31A | 0.9800 |
Ti2—C15 | 2.421 (4) | C31—H31B | 0.9800 |
Ti2—C16 | 2.514 (4) | C31—H31C | 0.9800 |
Ti2—C17 | 2.523 (4) | C32—H32A | 0.9800 |
Ti2—C18 | 2.516 (4) | C32—H32B | 0.9800 |
Ti2—C19 | 2.398 (4) | C32—H32C | 0.9800 |
Ti2—C20 | 2.391 (4) | C33—C34 | 1.525 (6) |
Ti2—Cg3 | 2.159 | C33—C35 | 1.527 (6) |
Ti2—Cg4 | 2.128 | C33—C36 | 1.546 (6) |
Ti2—O2 | 1.8760 (8) | C34—H34A | 0.9800 |
O1—Ti1i | 1.8780 (8) | C34—H34B | 0.9800 |
O2—Ti2ii | 1.8760 (8) | C34—H34C | 0.9800 |
C1—C5 | 1.412 (6) | C35—H35A | 0.9800 |
C1—C2 | 1.416 (6) | C35—H35B | 0.9800 |
C1—C21 | 1.546 (6) | C35—H35C | 0.9800 |
C2—C3 | 1.420 (6) | C36—H36A | 0.9800 |
C2—H2 | 0.9500 | C36—H36B | 0.9800 |
C3—C4 | 1.406 (6) | C36—H36C | 0.9800 |
C3—C25 | 1.538 (6) | C37—C39 | 1.517 (6) |
C4—C5 | 1.398 (6) | C37—C38 | 1.529 (6) |
C4—H4 | 0.9500 | C37—C40 | 1.534 (6) |
C5—H5 | 0.9500 | C38—H38A | 0.9800 |
C6—C10 | 1.414 (6) | C38—H38B | 0.9800 |
C6—C7 | 1.416 (6) | C38—H38C | 0.9800 |
C6—C29 | 1.538 (6) | C39—H39A | 0.9800 |
C7—C8 | 1.437 (6) | C39—H39B | 0.9800 |
C7—H7 | 0.9500 | C39—H39C | 0.9800 |
C8—C9 | 1.403 (6) | C40—H40A | 0.9800 |
C8—C33 | 1.535 (6) | C40—H40B | 0.9800 |
C9—C10 | 1.398 (6) | C40—H40C | 0.9800 |
C9—H9 | 0.9500 | C41—C43 | 1.525 (6) |
C10—H10 | 0.9500 | C41—C42 | 1.533 (7) |
C11—C12 | 1.411 (6) | C41—C44 | 1.538 (6) |
C11—C15 | 1.421 (6) | C42—H42A | 0.9800 |
C11—C37 | 1.542 (6) | C42—H42B | 0.9800 |
C12—C13 | 1.421 (6) | C42—H42C | 0.9800 |
C12—H12 | 0.9500 | C43—H43A | 0.9800 |
C13—C14 | 1.406 (6) | C43—H43B | 0.9800 |
C13—C41 | 1.529 (6) | C43—H43C | 0.9800 |
C14—C15 | 1.406 (6) | C44—H44A | 0.9800 |
C14—H14 | 0.9500 | C44—H44B | 0.9800 |
C15—H15 | 0.9500 | C44—H44C | 0.9800 |
C16—C20 | 1.407 (6) | C45—C47 | 1.515 (7) |
C16—C17 | 1.407 (6) | C45—C48 | 1.538 (6) |
C16—C45 | 1.533 (6) | C45—C46 | 1.546 (7) |
C17—C18 | 1.406 (6) | C46—H46A | 0.9800 |
C17—H17 | 0.9500 | C46—H46B | 0.9800 |
C18—C19 | 1.415 (6) | C46—H46C | 0.9800 |
C18—C49 | 1.542 (6) | C47—H47A | 0.9800 |
C19—C20 | 1.406 (6) | C47—H47B | 0.9800 |
C19—H19 | 0.9500 | C47—H47C | 0.9800 |
C20—H20 | 0.9500 | C48—H48A | 0.9800 |
C21—C22 | 1.524 (6) | C48—H48B | 0.9800 |
C21—C23 | 1.528 (6) | C48—H48C | 0.9800 |
C21—C24 | 1.533 (6) | C49—C51 | 1.514 (7) |
C22—H22A | 0.9800 | C49—C50 | 1.520 (6) |
C22—H22B | 0.9800 | C49—C52 | 1.539 (7) |
C22—H22C | 0.9800 | C50—H50A | 0.9800 |
C23—H23A | 0.9800 | C50—H50B | 0.9800 |
C23—H23B | 0.9800 | C50—H50C | 0.9800 |
C23—H23C | 0.9800 | C51—H51A | 0.9800 |
C24—H24A | 0.9800 | C51—H51B | 0.9800 |
C24—H24B | 0.9800 | C51—H51C | 0.9800 |
C24—H24C | 0.9800 | C52—H52A | 0.9800 |
C25—C28 | 1.529 (6) | C52—H52B | 0.9800 |
C25—C26 | 1.535 (6) | C52—H52C | 0.9800 |
O1—Ti1—C10 | 87.99 (11) | C18—C17—H17 | 124.5 |
O1—Ti1—C9 | 87.32 (11) | C16—C17—H17 | 124.5 |
C10—Ti1—C9 | 33.96 (14) | Ti2—C17—H17 | 120.2 |
O1—Ti1—C5 | 136.85 (11) | C17—C18—C19 | 105.5 (4) |
C10—Ti1—C5 | 121.27 (15) | C17—C18—C49 | 125.5 (4) |
C9—Ti1—C5 | 135.01 (15) | C19—C18—C49 | 125.4 (4) |
O1—Ti1—C4 | 137.03 (11) | C17—C18—Ti2 | 74.1 (3) |
C10—Ti1—C4 | 134.64 (15) | C19—C18—Ti2 | 68.8 (2) |
C9—Ti1—C4 | 123.58 (15) | C49—C18—Ti2 | 138.3 (3) |
C5—Ti1—C4 | 33.63 (14) | C20—C19—C18 | 108.7 (4) |
O1—Ti1—C2 | 86.49 (10) | C20—C19—Ti2 | 72.7 (2) |
C10—Ti1—C2 | 161.17 (14) | C18—C19—Ti2 | 77.9 (3) |
C9—Ti1—C2 | 162.88 (15) | C20—C19—H19 | 125.7 |
C5—Ti1—C2 | 55.24 (14) | C18—C19—H19 | 125.7 |
C4—Ti1—C2 | 54.90 (15) | Ti2—C19—H19 | 115.8 |
O1—Ti1—C1 | 103.39 (10) | C19—C20—C16 | 109.1 (4) |
C10—Ti1—C1 | 132.11 (15) | C19—C20—Ti2 | 73.2 (2) |
C9—Ti1—C1 | 163.22 (15) | C16—C20—Ti2 | 78.2 (3) |
C5—Ti1—C1 | 33.57 (14) | C19—C20—H20 | 125.5 |
C4—Ti1—C1 | 55.62 (15) | C16—C20—H20 | 125.5 |
C2—Ti1—C1 | 33.41 (13) | Ti2—C20—H20 | 115.2 |
O1—Ti1—C3 | 103.91 (10) | C22—C21—C23 | 109.9 (4) |
C10—Ti1—C3 | 164.03 (15) | C22—C21—C24 | 109.0 (4) |
C9—Ti1—C3 | 134.41 (15) | C23—C21—C24 | 107.7 (4) |
C5—Ti1—C3 | 55.92 (14) | C22—C21—C1 | 111.4 (4) |
C4—Ti1—C3 | 33.33 (14) | C23—C21—C1 | 109.6 (4) |
C2—Ti1—C3 | 33.44 (13) | C24—C21—C1 | 109.2 (3) |
C1—Ti1—C3 | 56.05 (14) | C21—C22—H22A | 109.5 |
O1—Ti1—C8 | 117.09 (11) | C21—C22—H22B | 109.5 |
C10—Ti1—C8 | 55.72 (14) | H22A—C22—H22B | 109.5 |
C9—Ti1—C8 | 33.27 (14) | C21—C22—H22C | 109.5 |
C5—Ti1—C8 | 105.89 (15) | H22A—C22—H22C | 109.5 |
C4—Ti1—C8 | 90.48 (15) | H22B—C22—H22C | 109.5 |
C2—Ti1—C8 | 141.86 (14) | C21—C23—H23A | 109.5 |
C1—Ti1—C8 | 139.46 (14) | C21—C23—H23B | 109.5 |
C3—Ti1—C8 | 108.69 (14) | H23A—C23—H23B | 109.5 |
O1—Ti1—C6 | 118.59 (11) | C21—C23—H23C | 109.5 |
C10—Ti1—C6 | 33.52 (14) | H23A—C23—H23C | 109.5 |
C9—Ti1—C6 | 55.83 (14) | H23B—C23—H23C | 109.5 |
C5—Ti1—C6 | 88.20 (15) | C21—C24—H24A | 109.5 |
C4—Ti1—C6 | 104.04 (15) | C21—C24—H24B | 109.5 |
C2—Ti1—C6 | 140.37 (14) | H24A—C24—H24B | 109.5 |
C1—Ti1—C6 | 107.40 (14) | C21—C24—H24C | 109.5 |
C3—Ti1—C6 | 137.37 (14) | H24A—C24—H24C | 109.5 |
C8—Ti1—C6 | 55.62 (14) | H24B—C24—H24C | 109.5 |
O1—Ti1—C7 | 140.52 (11) | C28—C25—C26 | 109.2 (4) |
C10—Ti1—C7 | 54.78 (15) | C28—C25—C27 | 109.7 (4) |
C9—Ti1—C7 | 54.90 (15) | C26—C25—C27 | 107.1 (4) |
C5—Ti1—C7 | 80.15 (15) | C28—C25—C3 | 111.3 (4) |
C4—Ti1—C7 | 80.19 (15) | C26—C25—C3 | 109.8 (4) |
C2—Ti1—C7 | 132.99 (15) | C27—C25—C3 | 109.6 (4) |
C1—Ti1—C7 | 111.28 (14) | C25—C26—H26A | 109.5 |
C3—Ti1—C7 | 110.77 (15) | C25—C26—H26B | 109.5 |
C8—Ti1—C7 | 33.33 (14) | H26A—C26—H26B | 109.5 |
C6—Ti1—C7 | 32.80 (13) | C25—C26—H26C | 109.5 |
O2—Ti2—C20 | 89.17 (11) | H26A—C26—H26C | 109.5 |
O2—Ti2—C19 | 88.74 (11) | H26B—C26—H26C | 109.5 |
C20—Ti2—C19 | 34.14 (15) | C25—C27—H27A | 109.5 |
O2—Ti2—C14 | 135.27 (11) | C25—C27—H27B | 109.5 |
C20—Ti2—C14 | 134.75 (16) | H27A—C27—H27B | 109.5 |
C19—Ti2—C14 | 121.58 (16) | C25—C27—H27C | 109.5 |
O2—Ti2—C15 | 136.80 (11) | H27A—C27—H27C | 109.5 |
C20—Ti2—C15 | 122.37 (15) | H27B—C27—H27C | 109.5 |
C19—Ti2—C15 | 134.18 (16) | C25—C28—H28A | 109.5 |
C14—Ti2—C15 | 33.86 (14) | C25—C28—H28B | 109.5 |
O2—Ti2—C13 | 101.75 (11) | H28A—C28—H28B | 109.5 |
C20—Ti2—C13 | 163.29 (15) | C25—C28—H28C | 109.5 |
C19—Ti2—C13 | 132.33 (15) | H28A—C28—H28C | 109.5 |
C14—Ti2—C13 | 33.63 (14) | H28B—C28—H28C | 109.5 |
C15—Ti2—C13 | 56.31 (15) | C31—C29—C30 | 111.1 (5) |
O2—Ti2—C12 | 85.44 (11) | C31—C29—C32 | 107.9 (4) |
C20—Ti2—C12 | 162.30 (15) | C30—C29—C32 | 107.5 (4) |
C19—Ti2—C12 | 161.78 (15) | C31—C29—C6 | 112.1 (4) |
C14—Ti2—C12 | 55.16 (15) | C30—C29—C6 | 112.2 (4) |
C15—Ti2—C12 | 55.26 (15) | C32—C29—C6 | 105.7 (4) |
C13—Ti2—C12 | 33.67 (14) | C29—C30—H30A | 109.5 |
O2—Ti2—C11 | 103.42 (11) | C29—C30—H30B | 109.5 |
C20—Ti2—C11 | 133.76 (15) | H30A—C30—H30B | 109.5 |
C19—Ti2—C11 | 163.81 (15) | C29—C30—H30C | 109.5 |
C14—Ti2—C11 | 55.83 (15) | H30A—C30—H30C | 109.5 |
C15—Ti2—C11 | 33.64 (15) | H30B—C30—H30C | 109.5 |
C13—Ti2—C11 | 56.21 (14) | C29—C31—H31A | 109.5 |
C12—Ti2—C11 | 33.17 (14) | C29—C31—H31B | 109.5 |
O2—Ti2—C16 | 119.39 (11) | H31A—C31—H31B | 109.5 |
C20—Ti2—C16 | 33.21 (14) | C29—C31—H31C | 109.5 |
C19—Ti2—C16 | 55.55 (15) | H31A—C31—H31C | 109.5 |
C14—Ti2—C16 | 105.20 (15) | H31B—C31—H31C | 109.5 |
C15—Ti2—C16 | 89.42 (15) | C29—C32—H32A | 109.5 |
C13—Ti2—C16 | 138.82 (15) | C29—C32—H32B | 109.5 |
C12—Ti2—C16 | 141.38 (15) | H32A—C32—H32B | 109.5 |
C11—Ti2—C16 | 108.54 (14) | C29—C32—H32C | 109.5 |
O2—Ti2—C18 | 118.77 (11) | H32A—C32—H32C | 109.5 |
C20—Ti2—C18 | 55.62 (15) | H32B—C32—H32C | 109.5 |
C19—Ti2—C18 | 33.35 (15) | C34—C33—C35 | 110.2 (4) |
C14—Ti2—C18 | 88.66 (15) | C34—C33—C8 | 111.7 (4) |
C15—Ti2—C18 | 103.96 (15) | C35—C33—C8 | 112.9 (4) |
C13—Ti2—C18 | 107.73 (15) | C34—C33—C36 | 107.4 (4) |
C12—Ti2—C18 | 140.89 (15) | C35—C33—C36 | 108.5 (4) |
C11—Ti2—C18 | 137.60 (15) | C8—C33—C36 | 105.8 (4) |
C16—Ti2—C18 | 54.93 (14) | C33—C34—H34A | 109.5 |
O2—Ti2—C17 | 141.16 (11) | C33—C34—H34B | 109.5 |
C20—Ti2—C17 | 54.17 (15) | H34A—C34—H34B | 109.5 |
C19—Ti2—C17 | 54.21 (15) | C33—C34—H34C | 109.5 |
C14—Ti2—C17 | 80.67 (15) | H34A—C34—H34C | 109.5 |
C15—Ti2—C17 | 80.22 (15) | H34B—C34—H34C | 109.5 |
C13—Ti2—C17 | 111.68 (15) | C33—C35—H35A | 109.5 |
C12—Ti2—C17 | 133.39 (15) | C33—C35—H35B | 109.5 |
C11—Ti2—C17 | 111.26 (15) | H35A—C35—H35B | 109.5 |
C16—Ti2—C17 | 32.44 (14) | C33—C35—H35C | 109.5 |
C18—Ti2—C17 | 32.41 (14) | H35A—C35—H35C | 109.5 |
Ti1—O1—Ti1i | 180.0 | H35B—C35—H35C | 109.5 |
Ti2—O2—Ti2ii | 180.0 | C33—C36—H36A | 109.5 |
Cg1—Ti1—Cg2 | 132.43 | C33—C36—H36B | 109.5 |
Cg3—Ti2—Cg4 | 132.23 | H36A—C36—H36B | 109.5 |
C5—C1—C2 | 106.0 (4) | C33—C36—H36C | 109.5 |
C5—C1—C21 | 127.2 (4) | H36A—C36—H36C | 109.5 |
C2—C1—C21 | 126.2 (4) | H36B—C36—H36C | 109.5 |
C5—C1—Ti1 | 71.1 (2) | C39—C37—C38 | 110.6 (4) |
C2—C1—Ti1 | 72.7 (2) | C39—C37—C40 | 108.8 (4) |
C21—C1—Ti1 | 127.3 (3) | C38—C37—C40 | 107.7 (4) |
C1—C2—C3 | 110.2 (4) | C39—C37—C11 | 110.9 (4) |
C1—C2—Ti1 | 73.9 (3) | C38—C37—C11 | 110.0 (4) |
C3—C2—Ti1 | 74.2 (2) | C40—C37—C11 | 108.8 (3) |
C1—C2—H2 | 124.9 | C37—C38—H38A | 109.5 |
C3—C2—H2 | 124.9 | C37—C38—H38B | 109.5 |
Ti1—C2—H2 | 118.7 | H38A—C38—H38B | 109.5 |
C4—C3—C2 | 105.3 (4) | C37—C38—H38C | 109.5 |
C4—C3—C25 | 127.8 (4) | H38A—C38—H38C | 109.5 |
C2—C3—C25 | 126.2 (4) | H38B—C38—H38C | 109.5 |
C4—C3—Ti1 | 70.9 (2) | C37—C39—H39A | 109.5 |
C2—C3—Ti1 | 72.4 (2) | C37—C39—H39B | 109.5 |
C25—C3—Ti1 | 128.0 (3) | H39A—C39—H39B | 109.5 |
C5—C4—C3 | 109.9 (4) | C37—C39—H39C | 109.5 |
C5—C4—Ti1 | 73.1 (2) | H39A—C39—H39C | 109.5 |
C3—C4—Ti1 | 75.7 (2) | H39B—C39—H39C | 109.5 |
C5—C4—H4 | 125.0 | C37—C40—H40A | 109.5 |
C3—C4—H4 | 125.0 | C37—C40—H40B | 109.5 |
Ti1—C4—H4 | 117.9 | H40A—C40—H40B | 109.5 |
C4—C5—C1 | 108.5 (4) | C37—C40—H40C | 109.5 |
C4—C5—Ti1 | 73.3 (2) | H40A—C40—H40C | 109.5 |
C1—C5—Ti1 | 75.3 (2) | H40B—C40—H40C | 109.5 |
C4—C5—H5 | 125.7 | C43—C41—C13 | 112.1 (4) |
C1—C5—H5 | 125.7 | C43—C41—C42 | 110.0 (4) |
Ti1—C5—H5 | 117.6 | C13—C41—C42 | 110.0 (4) |
C10—C6—C7 | 106.0 (4) | C43—C41—C44 | 109.4 (4) |
C10—C6—C29 | 125.6 (4) | C13—C41—C44 | 108.6 (4) |
C7—C6—C29 | 124.6 (4) | C42—C41—C44 | 106.6 (4) |
C10—C6—Ti1 | 69.1 (2) | C41—C42—H42A | 109.5 |
C7—C6—Ti1 | 74.3 (2) | C41—C42—H42B | 109.5 |
C29—C6—Ti1 | 138.5 (3) | H42A—C42—H42B | 109.5 |
C6—C7—C8 | 109.5 (4) | C41—C42—H42C | 109.5 |
C6—C7—Ti1 | 72.9 (2) | H42A—C42—H42C | 109.5 |
C8—C7—Ti1 | 72.5 (2) | H42B—C42—H42C | 109.5 |
C6—C7—H7 | 125.3 | C41—C43—H43A | 109.5 |
C8—C7—H7 | 125.3 | C41—C43—H43B | 109.5 |
Ti1—C7—H7 | 120.9 | H43A—C43—H43B | 109.5 |
C9—C8—C7 | 105.9 (4) | C41—C43—H43C | 109.5 |
C9—C8—C33 | 126.2 (4) | H43A—C43—H43C | 109.5 |
C7—C8—C33 | 124.1 (4) | H43B—C43—H43C | 109.5 |
C9—C8—Ti1 | 69.5 (2) | C41—C44—H44A | 109.5 |
C7—C8—Ti1 | 74.1 (2) | C41—C44—H44B | 109.5 |
C33—C8—Ti1 | 138.3 (3) | H44A—C44—H44B | 109.5 |
C10—C9—C8 | 109.4 (4) | C41—C44—H44C | 109.5 |
C10—C9—Ti1 | 72.9 (3) | H44A—C44—H44C | 109.5 |
C8—C9—Ti1 | 77.2 (3) | H44B—C44—H44C | 109.5 |
C10—C9—H9 | 125.3 | C47—C45—C16 | 113.9 (4) |
C8—C9—H9 | 125.3 | C47—C45—C48 | 109.4 (4) |
Ti1—C9—H9 | 116.4 | C16—C45—C48 | 106.2 (4) |
C9—C10—C6 | 109.2 (4) | C47—C45—C46 | 109.3 (4) |
C9—C10—Ti1 | 73.1 (2) | C16—C45—C46 | 110.8 (4) |
C6—C10—Ti1 | 77.4 (3) | C48—C45—C46 | 107.0 (4) |
C9—C10—H10 | 125.4 | C45—C46—H46A | 109.5 |
C6—C10—H10 | 125.4 | C45—C46—H46B | 109.5 |
Ti1—C10—H10 | 116.1 | H46A—C46—H46B | 109.5 |
C12—C11—C15 | 106.0 (4) | C45—C46—H46C | 109.5 |
C12—C11—C37 | 125.8 (4) | H46A—C46—H46C | 109.5 |
C15—C11—C37 | 127.6 (4) | H46B—C46—H46C | 109.5 |
C12—C11—Ti2 | 72.3 (2) | C45—C47—H47A | 109.5 |
C15—C11—Ti2 | 70.7 (2) | C45—C47—H47B | 109.5 |
C37—C11—Ti2 | 128.5 (3) | H47A—C47—H47B | 109.5 |
C11—C12—C13 | 110.4 (4) | C45—C47—H47C | 109.5 |
C11—C12—Ti2 | 74.6 (3) | H47A—C47—H47C | 109.5 |
C13—C12—Ti2 | 73.0 (3) | H47B—C47—H47C | 109.5 |
C11—C12—H12 | 124.8 | C45—C48—H48A | 109.5 |
C13—C12—H12 | 124.8 | C45—C48—H48B | 109.5 |
Ti2—C12—H12 | 119.3 | H48A—C48—H48B | 109.5 |
C14—C13—C12 | 105.6 (4) | C45—C48—H48C | 109.5 |
C14—C13—C41 | 127.2 (4) | H48A—C48—H48C | 109.5 |
C12—C13—C41 | 126.4 (4) | H48B—C48—H48C | 109.5 |
C14—C13—Ti2 | 71.5 (2) | C51—C49—C50 | 109.3 (4) |
C12—C13—Ti2 | 73.4 (2) | C51—C49—C52 | 109.7 (5) |
C41—C13—Ti2 | 127.7 (3) | C50—C49—C52 | 108.0 (4) |
C15—C14—C13 | 109.7 (4) | C51—C49—C18 | 113.6 (4) |
C15—C14—Ti2 | 73.6 (3) | C50—C49—C18 | 111.7 (4) |
C13—C14—Ti2 | 74.9 (3) | C52—C49—C18 | 104.2 (4) |
C15—C14—H14 | 125.2 | C49—C50—H50A | 109.5 |
C13—C14—H14 | 125.2 | C49—C50—H50B | 109.5 |
Ti2—C14—H14 | 118.1 | H50A—C50—H50B | 109.5 |
C14—C15—C11 | 108.2 (4) | C49—C50—H50C | 109.5 |
C14—C15—Ti2 | 72.5 (3) | H50A—C50—H50C | 109.5 |
C11—C15—Ti2 | 75.6 (3) | H50B—C50—H50C | 109.5 |
C14—C15—H15 | 125.9 | C49—C51—H51A | 109.5 |
C11—C15—H15 | 125.9 | C49—C51—H51B | 109.5 |
Ti2—C15—H15 | 117.9 | H51A—C51—H51B | 109.5 |
C20—C16—C17 | 105.6 (4) | C49—C51—H51C | 109.5 |
C20—C16—C45 | 126.4 (4) | H51A—C51—H51C | 109.5 |
C17—C16—C45 | 124.9 (4) | H51B—C51—H51C | 109.5 |
C20—C16—Ti2 | 68.6 (2) | C49—C52—H52A | 109.5 |
C17—C16—Ti2 | 74.2 (2) | C49—C52—H52B | 109.5 |
C45—C16—Ti2 | 137.4 (3) | H52A—C52—H52B | 109.5 |
C18—C17—C16 | 111.1 (4) | C49—C52—H52C | 109.5 |
C18—C17—Ti2 | 73.5 (2) | H52A—C52—H52C | 109.5 |
C16—C17—Ti2 | 73.4 (3) | H52B—C52—H52C | 109.5 |
O1—Ti1—C1—C5 | 175.9 (2) | C14—Ti2—C12—C11 | −79.3 (3) |
C10—Ti1—C1—C5 | −84.5 (3) | C15—Ti2—C12—C11 | −37.7 (3) |
C9—Ti1—C1—C5 | −55.5 (6) | C13—Ti2—C12—C11 | −117.6 (4) |
C4—Ti1—C1—C5 | 37.5 (2) | C16—Ti2—C12—C11 | −10.3 (4) |
C2—Ti1—C1—C5 | 114.3 (4) | C18—Ti2—C12—C11 | −104.9 (3) |
C3—Ti1—C1—C5 | 78.0 (3) | C17—Ti2—C12—C11 | −57.7 (3) |
C8—Ti1—C1—C5 | −0.8 (4) | O2—Ti2—C12—C13 | −119.2 (2) |
C6—Ti1—C1—C5 | −57.9 (3) | C20—Ti2—C12—C13 | 168.1 (4) |
C7—Ti1—C1—C5 | −23.3 (3) | C19—Ti2—C12—C13 | −47.5 (6) |
O1—Ti1—C1—C2 | 61.6 (2) | C14—Ti2—C12—C13 | 38.3 (2) |
C10—Ti1—C1—C2 | 161.2 (2) | C15—Ti2—C12—C13 | 79.8 (3) |
C9—Ti1—C1—C2 | −169.8 (5) | C11—Ti2—C12—C13 | 117.6 (4) |
C5—Ti1—C1—C2 | −114.3 (4) | C16—Ti2—C12—C13 | 107.2 (3) |
C4—Ti1—C1—C2 | −76.8 (3) | C18—Ti2—C12—C13 | 12.6 (4) |
C3—Ti1—C1—C2 | −36.3 (2) | C17—Ti2—C12—C13 | 59.9 (3) |
C8—Ti1—C1—C2 | −115.2 (3) | C11—C12—C13—C14 | 1.0 (5) |
C6—Ti1—C1—C2 | −172.2 (2) | Ti2—C12—C13—C14 | −64.7 (3) |
C7—Ti1—C1—C2 | −137.6 (2) | C11—C12—C13—C41 | −169.3 (4) |
O1—Ti1—C1—C21 | −61.1 (3) | Ti2—C12—C13—C41 | 125.0 (4) |
C10—Ti1—C1—C21 | 38.4 (4) | C11—C12—C13—Ti2 | 65.7 (3) |
C9—Ti1—C1—C21 | 67.4 (7) | O2—Ti2—C13—C14 | 176.0 (2) |
C5—Ti1—C1—C21 | 122.9 (5) | C20—Ti2—C13—C14 | −54.1 (6) |
C4—Ti1—C1—C21 | 160.4 (4) | C19—Ti2—C13—C14 | −84.8 (3) |
C2—Ti1—C1—C21 | −122.8 (5) | C15—Ti2—C13—C14 | 36.9 (2) |
C3—Ti1—C1—C21 | −159.1 (4) | C12—Ti2—C13—C14 | 113.3 (4) |
C8—Ti1—C1—C21 | 122.1 (3) | C11—Ti2—C13—C14 | 77.6 (3) |
C6—Ti1—C1—C21 | 65.0 (4) | C16—Ti2—C13—C14 | −1.8 (4) |
C7—Ti1—C1—C21 | 99.6 (3) | C18—Ti2—C13—C14 | −58.3 (3) |
C5—C1—C2—C3 | 2.1 (5) | C17—Ti2—C13—C14 | −24.1 (3) |
C21—C1—C2—C3 | −170.1 (4) | O2—Ti2—C13—C12 | 62.7 (3) |
Ti1—C1—C2—C3 | 65.9 (3) | C20—Ti2—C13—C12 | −167.4 (5) |
C5—C1—C2—Ti1 | −63.8 (3) | C19—Ti2—C13—C12 | 161.8 (3) |
C21—C1—C2—Ti1 | 124.0 (4) | C14—Ti2—C13—C12 | −113.3 (4) |
O1—Ti1—C2—C1 | −120.9 (2) | C15—Ti2—C13—C12 | −76.4 (3) |
C10—Ti1—C2—C1 | −47.7 (6) | C11—Ti2—C13—C12 | −35.7 (2) |
C9—Ti1—C2—C1 | 170.0 (4) | C16—Ti2—C13—C12 | −115.1 (3) |
C5—Ti1—C2—C1 | 37.8 (2) | C18—Ti2—C13—C12 | −171.7 (2) |
C4—Ti1—C2—C1 | 79.2 (3) | C17—Ti2—C13—C12 | −137.4 (3) |
C3—Ti1—C2—C1 | 117.1 (4) | O2—Ti2—C13—C41 | −60.8 (4) |
C8—Ti1—C2—C1 | 107.7 (3) | C20—Ti2—C13—C41 | 69.1 (7) |
C6—Ti1—C2—C1 | 11.7 (4) | C19—Ti2—C13—C41 | 38.4 (5) |
C7—Ti1—C2—C1 | 59.2 (3) | C14—Ti2—C13—C41 | 123.2 (5) |
O1—Ti1—C2—C3 | 122.0 (2) | C15—Ti2—C13—C41 | 160.1 (4) |
C10—Ti1—C2—C3 | −164.8 (4) | C12—Ti2—C13—C41 | −123.5 (5) |
C9—Ti1—C2—C3 | 53.0 (6) | C11—Ti2—C13—C41 | −159.2 (4) |
C5—Ti1—C2—C3 | −79.2 (3) | C16—Ti2—C13—C41 | 121.4 (4) |
C4—Ti1—C2—C3 | −37.9 (2) | C18—Ti2—C13—C41 | 64.8 (4) |
C1—Ti1—C2—C3 | −117.1 (4) | C17—Ti2—C13—C41 | 99.1 (4) |
C8—Ti1—C2—C3 | −9.4 (4) | C12—C13—C14—C15 | 0.0 (5) |
C6—Ti1—C2—C3 | −105.3 (3) | C41—C13—C14—C15 | 170.2 (4) |
C7—Ti1—C2—C3 | −57.9 (3) | Ti2—C13—C14—C15 | −66.0 (3) |
C1—C2—C3—C4 | −1.9 (5) | C12—C13—C14—Ti2 | 66.0 (3) |
Ti1—C2—C3—C4 | 63.7 (3) | C41—C13—C14—Ti2 | −123.8 (4) |
C1—C2—C3—C25 | 169.8 (4) | O2—Ti2—C14—C15 | 110.8 (2) |
Ti1—C2—C3—C25 | −124.5 (4) | C20—Ti2—C14—C15 | −82.8 (3) |
C1—C2—C3—Ti1 | −65.7 (3) | C19—Ti2—C14—C15 | −123.5 (3) |
O1—Ti1—C3—C4 | −174.5 (2) | C13—Ti2—C14—C15 | 116.3 (4) |
C10—Ti1—C3—C4 | 48.3 (6) | C12—Ti2—C14—C15 | 78.0 (3) |
C9—Ti1—C3—C4 | 85.4 (3) | C11—Ti2—C14—C15 | 37.4 (2) |
C5—Ti1—C3—C4 | −36.8 (3) | C16—Ti2—C14—C15 | −64.9 (3) |
C2—Ti1—C3—C4 | −113.8 (4) | C18—Ti2—C14—C15 | −117.9 (3) |
C1—Ti1—C3—C4 | −77.6 (3) | C17—Ti2—C14—C15 | −86.3 (3) |
C8—Ti1—C3—C4 | 60.1 (3) | O2—Ti2—C14—C13 | −5.5 (3) |
C6—Ti1—C3—C4 | 1.0 (3) | C20—Ti2—C14—C13 | 160.9 (2) |
C7—Ti1—C3—C4 | 24.7 (3) | C19—Ti2—C14—C13 | 120.2 (3) |
O1—Ti1—C3—C2 | −60.7 (2) | C15—Ti2—C14—C13 | −116.3 (4) |
C10—Ti1—C3—C2 | 162.1 (5) | C12—Ti2—C14—C13 | −38.3 (2) |
C9—Ti1—C3—C2 | −160.8 (2) | C11—Ti2—C14—C13 | −78.9 (3) |
C5—Ti1—C3—C2 | 77.0 (3) | C16—Ti2—C14—C13 | 178.8 (2) |
C4—Ti1—C3—C2 | 113.8 (4) | C18—Ti2—C14—C13 | 125.8 (3) |
C1—Ti1—C3—C2 | 36.2 (2) | C17—Ti2—C14—C13 | 157.4 (3) |
C8—Ti1—C3—C2 | 173.9 (2) | C13—C14—C15—C11 | −1.0 (5) |
C6—Ti1—C3—C2 | 114.8 (3) | Ti2—C14—C15—C11 | −67.8 (3) |
C7—Ti1—C3—C2 | 138.5 (2) | C13—C14—C15—Ti2 | 66.8 (3) |
O1—Ti1—C3—C25 | 61.9 (4) | C12—C11—C15—C14 | 1.6 (5) |
C10—Ti1—C3—C25 | −75.3 (7) | C37—C11—C15—C14 | −170.0 (4) |
C9—Ti1—C3—C25 | −38.2 (4) | Ti2—C11—C15—C14 | 65.7 (3) |
C5—Ti1—C3—C25 | −160.4 (4) | C12—C11—C15—Ti2 | −64.1 (3) |
C4—Ti1—C3—C25 | −123.6 (5) | C37—C11—C15—Ti2 | 124.3 (4) |
C2—Ti1—C3—C25 | 122.6 (5) | O2—Ti2—C15—C14 | −106.0 (3) |
C1—Ti1—C3—C25 | 158.8 (4) | C20—Ti2—C15—C14 | 123.5 (3) |
C8—Ti1—C3—C25 | −63.5 (4) | C19—Ti2—C15—C14 | 82.1 (3) |
C6—Ti1—C3—C25 | −122.6 (3) | C13—Ti2—C15—C14 | −36.6 (2) |
C7—Ti1—C3—C25 | −98.9 (4) | C12—Ti2—C15—C14 | −77.6 (3) |
C2—C3—C4—C5 | 1.0 (5) | C11—Ti2—C15—C14 | −114.8 (4) |
C25—C3—C4—C5 | −170.5 (4) | C16—Ti2—C15—C14 | 119.1 (3) |
Ti1—C3—C4—C5 | 65.7 (3) | C18—Ti2—C15—C14 | 65.6 (3) |
C2—C3—C4—Ti1 | −64.7 (3) | C17—Ti2—C15—C14 | 87.8 (3) |
C25—C3—C4—Ti1 | 123.8 (4) | O2—Ti2—C15—C11 | 8.8 (3) |
O1—Ti1—C4—C5 | −108.6 (3) | C20—Ti2—C15—C11 | −121.7 (3) |
C10—Ti1—C4—C5 | 80.4 (3) | C19—Ti2—C15—C11 | −163.1 (2) |
C9—Ti1—C4—C5 | 122.3 (3) | C14—Ti2—C15—C11 | 114.8 (4) |
C2—Ti1—C4—C5 | −78.4 (3) | C13—Ti2—C15—C11 | 78.2 (3) |
C1—Ti1—C4—C5 | −37.4 (2) | C12—Ti2—C15—C11 | 37.2 (2) |
C3—Ti1—C4—C5 | −116.4 (4) | C16—Ti2—C15—C11 | −126.1 (3) |
C8—Ti1—C4—C5 | 118.8 (3) | C18—Ti2—C15—C11 | −179.6 (3) |
C6—Ti1—C4—C5 | 64.3 (3) | C17—Ti2—C15—C11 | −157.4 (3) |
C7—Ti1—C4—C5 | 86.9 (3) | O2—Ti2—C16—C20 | 27.0 (3) |
O1—Ti1—C4—C3 | 7.8 (3) | C19—Ti2—C16—C20 | −38.3 (3) |
C10—Ti1—C4—C3 | −163.2 (2) | C14—Ti2—C16—C20 | −156.5 (3) |
C9—Ti1—C4—C3 | −121.3 (3) | C15—Ti2—C16—C20 | 173.2 (3) |
C5—Ti1—C4—C3 | 116.4 (4) | C13—Ti2—C16—C20 | −155.5 (3) |
C2—Ti1—C4—C3 | 38.0 (2) | C12—Ti2—C16—C20 | 151.0 (3) |
C1—Ti1—C4—C3 | 79.0 (3) | C11—Ti2—C16—C20 | 145.0 (3) |
C8—Ti1—C4—C3 | −124.8 (3) | C18—Ti2—C16—C20 | −79.2 (3) |
C6—Ti1—C4—C3 | −179.3 (2) | C17—Ti2—C16—C20 | −114.3 (4) |
C7—Ti1—C4—C3 | −156.6 (3) | O2—Ti2—C16—C17 | 141.3 (2) |
C3—C4—C5—C1 | 0.3 (5) | C20—Ti2—C16—C17 | 114.3 (4) |
Ti1—C4—C5—C1 | 67.7 (3) | C19—Ti2—C16—C17 | 75.9 (3) |
C3—C4—C5—Ti1 | −67.4 (3) | C14—Ti2—C16—C17 | −42.2 (3) |
C2—C1—C5—C4 | −1.5 (5) | C15—Ti2—C16—C17 | −72.5 (3) |
C21—C1—C5—C4 | 170.6 (4) | C13—Ti2—C16—C17 | −41.2 (3) |
Ti1—C1—C5—C4 | −66.3 (3) | C12—Ti2—C16—C17 | −94.7 (3) |
C2—C1—C5—Ti1 | 64.9 (3) | C11—Ti2—C16—C17 | −100.7 (3) |
C21—C1—C5—Ti1 | −123.0 (4) | C18—Ti2—C16—C17 | 35.1 (2) |
O1—Ti1—C5—C4 | 109.1 (3) | O2—Ti2—C16—C45 | −94.0 (5) |
C10—Ti1—C5—C4 | −124.8 (3) | C20—Ti2—C16—C45 | −121.0 (6) |
C9—Ti1—C5—C4 | −84.8 (3) | C19—Ti2—C16—C45 | −159.3 (5) |
C2—Ti1—C5—C4 | 77.3 (3) | C14—Ti2—C16—C45 | 82.5 (5) |
C1—Ti1—C5—C4 | 114.9 (4) | C15—Ti2—C16—C45 | 52.2 (5) |
C3—Ti1—C5—C4 | 36.4 (2) | C13—Ti2—C16—C45 | 83.5 (5) |
C8—Ti1—C5—C4 | −65.7 (3) | C12—Ti2—C16—C45 | 30.0 (6) |
C6—Ti1—C5—C4 | −119.0 (3) | C11—Ti2—C16—C45 | 24.0 (5) |
C7—Ti1—C5—C4 | −87.1 (3) | C18—Ti2—C16—C45 | 159.8 (5) |
O1—Ti1—C5—C1 | −5.8 (3) | C17—Ti2—C16—C45 | 124.7 (6) |
C10—Ti1—C5—C1 | 120.2 (3) | C20—C16—C17—C18 | −2.6 (5) |
C9—Ti1—C5—C1 | 160.3 (2) | C45—C16—C17—C18 | 158.3 (4) |
C4—Ti1—C5—C1 | −114.9 (4) | Ti2—C16—C17—C18 | −64.4 (3) |
C2—Ti1—C5—C1 | −37.6 (2) | C20—C16—C17—Ti2 | 61.8 (3) |
C3—Ti1—C5—C1 | −78.5 (3) | C45—C16—C17—Ti2 | −137.3 (4) |
C8—Ti1—C5—C1 | 179.4 (2) | O2—Ti2—C17—C18 | 58.4 (3) |
C6—Ti1—C5—C1 | 126.0 (3) | C20—Ti2—C17—C18 | 80.7 (3) |
C7—Ti1—C5—C1 | 158.0 (3) | C19—Ti2—C17—C18 | 38.2 (3) |
O1—Ti1—C6—C10 | −26.5 (3) | C14—Ti2—C17—C18 | −102.4 (3) |
C9—Ti1—C6—C10 | 37.8 (2) | C15—Ti2—C17—C18 | −136.7 (3) |
C5—Ti1—C6—C10 | −171.0 (3) | C13—Ti2—C17—C18 | −89.1 (3) |
C4—Ti1—C6—C10 | 159.1 (2) | C12—Ti2—C17—C18 | −120.2 (3) |
C2—Ti1—C6—C10 | −149.8 (3) | C11—Ti2—C17—C18 | −150.0 (3) |
C1—Ti1—C6—C10 | −143.1 (2) | C16—Ti2—C17—C18 | 118.7 (4) |
C3—Ti1—C6—C10 | 158.5 (2) | O2—Ti2—C17—C16 | −60.3 (3) |
C8—Ti1—C6—C10 | 78.3 (3) | C20—Ti2—C17—C16 | −38.0 (2) |
C7—Ti1—C6—C10 | 114.5 (4) | C19—Ti2—C17—C16 | −80.5 (3) |
O1—Ti1—C6—C7 | −141.0 (2) | C14—Ti2—C17—C16 | 138.9 (3) |
C10—Ti1—C6—C7 | −114.5 (4) | C15—Ti2—C17—C16 | 104.6 (3) |
C9—Ti1—C6—C7 | −76.7 (3) | C13—Ti2—C17—C16 | 152.2 (2) |
C5—Ti1—C6—C7 | 74.5 (3) | C12—Ti2—C17—C16 | 121.1 (3) |
C4—Ti1—C6—C7 | 44.6 (3) | C11—Ti2—C17—C16 | 91.4 (3) |
C2—Ti1—C6—C7 | 95.7 (3) | C18—Ti2—C17—C16 | −118.7 (4) |
C1—Ti1—C6—C7 | 102.4 (3) | C16—C17—C18—C19 | 2.3 (5) |
C3—Ti1—C6—C7 | 44.0 (3) | Ti2—C17—C18—C19 | −62.0 (3) |
C8—Ti1—C6—C7 | −36.2 (3) | C16—C17—C18—C49 | −157.0 (4) |
O1—Ti1—C6—C29 | 94.1 (5) | Ti2—C17—C18—C49 | 138.6 (4) |
C10—Ti1—C6—C29 | 120.6 (6) | C16—C17—C18—Ti2 | 64.3 (3) |
C9—Ti1—C6—C29 | 158.3 (5) | O2—Ti2—C18—C17 | −142.5 (2) |
C5—Ti1—C6—C29 | −50.4 (5) | C20—Ti2—C18—C17 | −75.8 (3) |
C4—Ti1—C6—C29 | −80.4 (5) | C19—Ti2—C18—C17 | −114.1 (4) |
C2—Ti1—C6—C29 | −29.2 (6) | C14—Ti2—C18—C17 | 74.6 (3) |
C1—Ti1—C6—C29 | −22.5 (5) | C15—Ti2—C18—C17 | 44.1 (3) |
C3—Ti1—C6—C29 | −80.9 (5) | C13—Ti2—C18—C17 | 102.7 (3) |
C8—Ti1—C6—C29 | −161.1 (5) | C12—Ti2—C18—C17 | 95.4 (3) |
C7—Ti1—C6—C29 | −124.9 (6) | C11—Ti2—C18—C17 | 43.8 (4) |
C10—C6—C7—C8 | 1.6 (5) | C16—Ti2—C18—C17 | −35.1 (2) |
C29—C6—C7—C8 | −157.5 (4) | O2—Ti2—C18—C19 | −28.4 (3) |
Ti1—C6—C7—C8 | 63.8 (3) | C20—Ti2—C18—C19 | 38.3 (3) |
C10—C6—C7—Ti1 | −62.2 (3) | C14—Ti2—C18—C19 | −171.3 (3) |
C29—C6—C7—Ti1 | 138.7 (4) | C15—Ti2—C18—C19 | 158.2 (3) |
O1—Ti1—C7—C6 | 60.4 (3) | C13—Ti2—C18—C19 | −143.2 (3) |
C10—Ti1—C7—C6 | 38.0 (3) | C12—Ti2—C18—C19 | −150.5 (3) |
C9—Ti1—C7—C6 | 79.8 (3) | C11—Ti2—C18—C19 | 157.9 (3) |
C5—Ti1—C7—C6 | −102.2 (3) | C16—Ti2—C18—C19 | 79.0 (3) |
C4—Ti1—C7—C6 | −136.3 (3) | C17—Ti2—C18—C19 | 114.1 (4) |
C2—Ti1—C7—C6 | −119.8 (3) | O2—Ti2—C18—C49 | 91.5 (5) |
C1—Ti1—C7—C6 | −89.3 (3) | C20—Ti2—C18—C49 | 158.2 (5) |
C3—Ti1—C7—C6 | −149.8 (3) | C19—Ti2—C18—C49 | 119.9 (6) |
C8—Ti1—C7—C6 | 117.5 (4) | C14—Ti2—C18—C49 | −51.4 (5) |
O1—Ti1—C7—C8 | −57.2 (3) | C15—Ti2—C18—C49 | −81.9 (5) |
C10—Ti1—C7—C8 | −79.6 (3) | C13—Ti2—C18—C49 | −23.3 (5) |
C9—Ti1—C7—C8 | −37.7 (2) | C12—Ti2—C18—C49 | −30.6 (6) |
C5—Ti1—C7—C8 | 140.3 (3) | C11—Ti2—C18—C49 | −82.2 (5) |
C4—Ti1—C7—C8 | 106.2 (3) | C16—Ti2—C18—C49 | −161.1 (5) |
C2—Ti1—C7—C8 | 122.6 (3) | C17—Ti2—C18—C49 | −126.0 (6) |
C1—Ti1—C7—C8 | 153.1 (2) | C17—C18—C19—C20 | −1.2 (5) |
C3—Ti1—C7—C8 | 92.7 (3) | C49—C18—C19—C20 | 158.3 (4) |
C6—Ti1—C7—C8 | −117.5 (4) | Ti2—C18—C19—C20 | −66.8 (3) |
C6—C7—C8—C9 | −1.4 (5) | C17—C18—C19—Ti2 | 65.6 (3) |
Ti1—C7—C8—C9 | 62.7 (3) | C49—C18—C19—Ti2 | −135.0 (4) |
C6—C7—C8—C33 | 157.8 (4) | O2—Ti2—C19—C20 | −90.4 (3) |
Ti1—C7—C8—C33 | −138.1 (4) | C14—Ti2—C19—C20 | 124.5 (3) |
C6—C7—C8—Ti1 | −64.1 (3) | C15—Ti2—C19—C20 | 84.1 (3) |
O1—Ti1—C8—C9 | 28.9 (3) | C13—Ti2—C19—C20 | 164.8 (3) |
C10—Ti1—C8—C9 | −37.7 (3) | C12—Ti2—C19—C20 | −161.6 (4) |
C5—Ti1—C8—C9 | −155.1 (3) | C11—Ti2—C19—C20 | 48.8 (6) |
C4—Ti1—C8—C9 | 174.6 (3) | C16—Ti2—C19—C20 | 37.2 (3) |
C2—Ti1—C8—C9 | 151.6 (3) | C18—Ti2—C19—C20 | 114.2 (4) |
C1—Ti1—C8—C9 | −154.6 (3) | C17—Ti2—C19—C20 | 77.1 (3) |
C3—Ti1—C8—C9 | 146.2 (3) | O2—Ti2—C19—C18 | 155.4 (3) |
C6—Ti1—C8—C9 | −78.6 (3) | C20—Ti2—C19—C18 | −114.2 (4) |
C7—Ti1—C8—C9 | −114.2 (4) | C14—Ti2—C19—C18 | 10.2 (3) |
O1—Ti1—C8—C7 | 143.1 (2) | C15—Ti2—C19—C18 | −30.1 (4) |
C10—Ti1—C8—C7 | 76.5 (3) | C13—Ti2—C19—C18 | 50.6 (3) |
C9—Ti1—C8—C7 | 114.2 (4) | C12—Ti2—C19—C18 | 84.1 (6) |
C5—Ti1—C8—C7 | −40.9 (3) | C11—Ti2—C19—C18 | −65.5 (6) |
C4—Ti1—C8—C7 | −71.2 (3) | C16—Ti2—C19—C18 | −77.0 (3) |
C2—Ti1—C8—C7 | −94.2 (3) | C17—Ti2—C19—C18 | −37.1 (3) |
C1—Ti1—C8—C7 | −40.4 (3) | C18—C19—C20—C16 | −0.4 (5) |
C3—Ti1—C8—C7 | −99.6 (3) | Ti2—C19—C20—C16 | −70.7 (3) |
C6—Ti1—C8—C7 | 35.6 (2) | C18—C19—C20—Ti2 | 70.3 (3) |
O1—Ti1—C8—C33 | −93.0 (4) | C17—C16—C20—C19 | 1.8 (5) |
C10—Ti1—C8—C33 | −159.6 (5) | C45—C16—C20—C19 | −158.7 (4) |
C9—Ti1—C8—C33 | −121.9 (6) | Ti2—C16—C20—C19 | 67.4 (3) |
C5—Ti1—C8—C33 | 83.1 (4) | C17—C16—C20—Ti2 | −65.6 (3) |
C4—Ti1—C8—C33 | 52.7 (4) | C45—C16—C20—Ti2 | 133.9 (4) |
C2—Ti1—C8—C33 | 29.7 (6) | O2—Ti2—C20—C19 | 89.0 (3) |
C1—Ti1—C8—C33 | 83.5 (5) | C14—Ti2—C20—C19 | −81.5 (3) |
C3—Ti1—C8—C33 | 24.3 (5) | C15—Ti2—C20—C19 | −122.4 (3) |
C6—Ti1—C8—C33 | 159.5 (5) | C13—Ti2—C20—C19 | −42.3 (6) |
C7—Ti1—C8—C33 | 123.9 (6) | C12—Ti2—C20—C19 | 161.1 (5) |
C7—C8—C9—C10 | 0.7 (5) | C11—Ti2—C20—C19 | −163.1 (3) |
C33—C8—C9—C10 | −158.0 (4) | C16—Ti2—C20—C19 | −114.3 (4) |
Ti1—C8—C9—C10 | 66.5 (3) | C18—Ti2—C20—C19 | −37.4 (3) |
C7—C8—C9—Ti1 | −65.8 (3) | C17—Ti2—C20—C19 | −77.3 (3) |
C33—C8—C9—Ti1 | 135.5 (4) | O2—Ti2—C20—C16 | −156.7 (3) |
O1—Ti1—C9—C10 | 90.4 (2) | C19—Ti2—C20—C16 | 114.3 (4) |
C5—Ti1—C9—C10 | −80.1 (3) | C14—Ti2—C20—C16 | 32.9 (4) |
C4—Ti1—C9—C10 | −121.6 (3) | C15—Ti2—C20—C16 | −8.0 (3) |
C2—Ti1—C9—C10 | 159.3 (4) | C13—Ti2—C20—C16 | 72.0 (6) |
C1—Ti1—C9—C10 | −40.0 (6) | C12—Ti2—C20—C16 | −84.6 (6) |
C3—Ti1—C9—C10 | −162.7 (2) | C11—Ti2—C20—C16 | −48.8 (3) |
C8—Ti1—C9—C10 | −115.2 (4) | C18—Ti2—C20—C16 | 76.9 (3) |
C6—Ti1—C9—C10 | −37.3 (2) | C17—Ti2—C20—C16 | 37.1 (2) |
C7—Ti1—C9—C10 | −77.4 (3) | C5—C1—C21—C22 | 102.8 (5) |
O1—Ti1—C9—C8 | −154.5 (2) | C2—C1—C21—C22 | −86.6 (5) |
C10—Ti1—C9—C8 | 115.2 (4) | Ti1—C1—C21—C22 | 8.9 (5) |
C5—Ti1—C9—C8 | 35.0 (3) | C5—C1—C21—C23 | −19.0 (6) |
C4—Ti1—C9—C8 | −6.4 (3) | C2—C1—C21—C23 | 151.6 (4) |
C2—Ti1—C9—C8 | −85.5 (6) | Ti1—C1—C21—C23 | −112.9 (4) |
C1—Ti1—C9—C8 | 75.2 (6) | C5—C1—C21—C24 | −136.7 (4) |
C3—Ti1—C9—C8 | −47.5 (3) | C2—C1—C21—C24 | 33.9 (6) |
C6—Ti1—C9—C8 | 77.9 (3) | Ti1—C1—C21—C24 | 129.4 (3) |
C7—Ti1—C9—C8 | 37.8 (2) | C4—C3—C25—C28 | −97.9 (5) |
C8—C9—C10—C6 | 0.3 (5) | C2—C3—C25—C28 | 92.3 (5) |
Ti1—C9—C10—C6 | 69.6 (3) | Ti1—C3—C25—C28 | −3.2 (5) |
C8—C9—C10—Ti1 | −69.3 (3) | C4—C3—C25—C26 | 141.1 (5) |
C7—C6—C10—C9 | −1.2 (5) | C2—C3—C25—C26 | −28.7 (6) |
C29—C6—C10—C9 | 157.7 (4) | Ti1—C3—C25—C26 | −124.2 (4) |
Ti1—C6—C10—C9 | −66.9 (3) | C4—C3—C25—C27 | 23.7 (6) |
C7—C6—C10—Ti1 | 65.7 (3) | C2—C3—C25—C27 | −146.2 (4) |
C29—C6—C10—Ti1 | −135.5 (4) | Ti1—C3—C25—C27 | 118.4 (4) |
O1—Ti1—C10—C9 | −88.2 (2) | C10—C6—C29—C31 | 163.9 (5) |
C5—Ti1—C10—C9 | 125.4 (3) | C7—C6—C29—C31 | −41.0 (7) |
C4—Ti1—C10—C9 | 85.7 (3) | Ti1—C6—C29—C31 | 65.4 (6) |
C2—Ti1—C10—C9 | −161.2 (4) | C10—C6—C29—C30 | 38.1 (7) |
C1—Ti1—C10—C9 | 165.5 (2) | C7—C6—C29—C30 | −166.9 (5) |
C3—Ti1—C10—C9 | 50.5 (6) | Ti1—C6—C29—C30 | −60.4 (6) |
C8—Ti1—C10—C9 | 36.9 (2) | C10—C6—C29—C32 | −78.8 (5) |
C6—Ti1—C10—C9 | 114.9 (4) | C7—C6—C29—C32 | 76.3 (5) |
C7—Ti1—C10—C9 | 77.8 (3) | Ti1—C6—C29—C32 | −177.2 (4) |
O1—Ti1—C10—C6 | 156.9 (2) | C9—C8—C33—C34 | −30.0 (6) |
C9—Ti1—C10—C6 | −114.9 (4) | C7—C8—C33—C34 | 175.1 (4) |
C5—Ti1—C10—C6 | 10.5 (3) | Ti1—C8—C33—C34 | 69.8 (6) |
C4—Ti1—C10—C6 | −29.2 (3) | C9—C8—C33—C35 | −154.8 (5) |
C2—Ti1—C10—C6 | 83.9 (5) | C7—C8—C33—C35 | 50.3 (6) |
C1—Ti1—C10—C6 | 50.6 (3) | Ti1—C8—C33—C35 | −55.1 (6) |
C3—Ti1—C10—C6 | −64.4 (6) | C9—C8—C33—C36 | 86.6 (5) |
C8—Ti1—C10—C6 | −78.0 (3) | C7—C8—C33—C36 | −68.3 (5) |
C7—Ti1—C10—C6 | −37.1 (2) | Ti1—C8—C33—C36 | −173.6 (3) |
O2—Ti2—C11—C12 | −59.0 (3) | C12—C11—C37—C39 | 88.8 (5) |
C20—Ti2—C11—C12 | −161.0 (3) | C15—C11—C37—C39 | −101.3 (5) |
C19—Ti2—C11—C12 | 163.2 (5) | Ti2—C11—C37—C39 | −6.6 (5) |
C14—Ti2—C11—C12 | 77.1 (3) | C12—C11—C37—C38 | −148.5 (4) |
C15—Ti2—C11—C12 | 114.8 (4) | C15—C11—C37—C38 | 21.4 (6) |
C13—Ti2—C11—C12 | 36.3 (3) | Ti2—C11—C37—C38 | 116.1 (4) |
C16—Ti2—C11—C12 | 173.2 (3) | C12—C11—C37—C40 | −30.8 (6) |
C18—Ti2—C11—C12 | 115.3 (3) | C15—C11—C37—C40 | 139.2 (5) |
C17—Ti2—C11—C12 | 138.8 (3) | Ti2—C11—C37—C40 | −126.2 (4) |
O2—Ti2—C11—C15 | −173.8 (2) | C14—C13—C41—C43 | 101.6 (5) |
C20—Ti2—C11—C15 | 84.2 (3) | C12—C13—C41—C43 | −90.1 (5) |
C19—Ti2—C11—C15 | 48.4 (6) | Ti2—C13—C41—C43 | 6.8 (6) |
C14—Ti2—C11—C15 | −37.7 (2) | C14—C13—C41—C42 | −21.1 (6) |
C13—Ti2—C11—C15 | −78.5 (3) | C12—C13—C41—C42 | 147.2 (5) |
C12—Ti2—C11—C15 | −114.8 (4) | Ti2—C13—C41—C42 | −115.9 (4) |
C16—Ti2—C11—C15 | 58.4 (3) | C14—C13—C41—C44 | −137.5 (5) |
C18—Ti2—C11—C15 | 0.6 (4) | C12—C13—C41—C44 | 30.8 (6) |
C17—Ti2—C11—C15 | 24.0 (3) | Ti2—C13—C41—C44 | 127.7 (4) |
O2—Ti2—C11—C37 | 63.0 (4) | C20—C16—C45—C47 | −150.3 (5) |
C20—Ti2—C11—C37 | −39.0 (5) | C17—C16—C45—C47 | 52.8 (6) |
C19—Ti2—C11—C37 | −74.8 (7) | Ti2—C16—C45—C47 | −52.7 (7) |
C14—Ti2—C11—C37 | −160.9 (4) | C20—C16—C45—C48 | 89.2 (5) |
C15—Ti2—C11—C37 | −123.2 (5) | C17—C16—C45—C48 | −67.7 (5) |
C13—Ti2—C11—C37 | 158.3 (4) | Ti2—C16—C45—C48 | −173.2 (4) |
C12—Ti2—C11—C37 | 122.0 (5) | C20—C16—C45—C46 | −26.6 (6) |
C16—Ti2—C11—C37 | −64.8 (4) | C17—C16—C45—C46 | 176.5 (4) |
C18—Ti2—C11—C37 | −122.7 (4) | Ti2—C16—C45—C46 | 71.1 (6) |
C17—Ti2—C11—C37 | −99.2 (4) | C17—C18—C49—C51 | −50.5 (6) |
C15—C11—C12—C13 | −1.6 (5) | C19—C18—C49—C51 | 154.1 (5) |
C37—C11—C12—C13 | 170.1 (4) | Ti2—C18—C49—C51 | 56.7 (6) |
Ti2—C11—C12—C13 | −64.7 (3) | C17—C18—C49—C50 | −174.8 (4) |
C15—C11—C12—Ti2 | 63.1 (3) | C19—C18—C49—C50 | 29.8 (6) |
C37—C11—C12—Ti2 | −125.2 (4) | Ti2—C18—C49—C50 | −67.6 (6) |
O2—Ti2—C12—C11 | 123.2 (3) | C17—C18—C49—C52 | 68.8 (5) |
C20—Ti2—C12—C11 | 50.5 (6) | C19—C18—C49—C52 | −86.6 (5) |
C19—Ti2—C12—C11 | −165.0 (4) | Ti2—C18—C49—C52 | 176.0 (4) |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x, −y+2, −z. |