The title compound, [Ti(C
5H
5)
2(C
15H
15N)], displays an iminoacyl fragment in an N-outside conformation, indicating that the C=N vector points away from the σ-bonded C atom. Considering only the geometrical centres of all η-coordinated groups, the Ti
IV ion adopts a severely distorted tetrahedral configuration. The crystal packing displays a short C—H
π contact linking the molecules into an infinite chain running along the
b-axis direction.
Supporting information
CCDC reference: 613740
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.006 Å
- R factor = 0.056
- wR factor = 0.131
- Data-to-parameter ratio = 18.4
checkCIF/PLATON results
No syntax errors found
Alert level B
RINTA01_ALERT_3_B The value of Rint is greater than 0.15
Rint given 0.199
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.20
Alert level C
ABSTM02_ALERT_3_C The ratio of Tmax/Tmin expected RT(exp) is > 1.10
Absorption corrections should be applied.
Tmin and Tmax expected: 0.814 0.916
RT(exp) = 1.125
PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.13
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.71 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C22 - C23 .. 5.05 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C22
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C23
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Ti1
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4 .. CG4 .. 2.98 Ang.
0 ALERT level A = In general: serious problem
2 ALERT level B = Potentially serious problem
8 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
5 ALERT type 2 Indicator that the structure model may be wrong or deficient
4 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: locally modified CAD-4 Software (Enraf–Nonius, 1989); cell refinement: SET4 (de Boer & Duisenberg, 1984); data reduction: HELENA (Spek, 1997); program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.
[
η2-8-(
tert-Butylimino)-1-naphthyl]bis(
η5-cyclopentadienyl)titanium(IV)
top
Crystal data top
[Ti(C5H5)2(C15H15N)] | F(000) = 816 |
Mr = 387.33 | Least Squares Treatment of 25 SET4 setting angles. |
Monoclinic, P21/c | Dx = 1.297 Mg m−3 |
Hall symbol: -P 2ybc | Mo Kα radiation, λ = 0.71073 Å |
a = 15.0891 (12) Å | Cell parameters from 25 reflections |
b = 8.4475 (12) Å | θ = 9.3–16.2° |
c = 15.6025 (18) Å | µ = 0.44 mm−1 |
β = 94.200 (13)° | T = 298 K |
V = 1983.4 (4) Å3 | Block, brown |
Z = 4 | 0.5 × 0.4 × 0.2 mm |
Data collection top
Enraf–Nonius CAD-4 diffractometer | Rint = 0.200 |
Radiation source: Sealed tube | θmax = 27.5°, θmin = 1.4° |
Zr filter monochromator | h = −19→19 |
ω/2θ scans, Δω = 0.70+0.35tanθ ° | k = 0→10 |
5661 measured reflections | l = −20→20 |
4533 independent reflections | 3 standard reflections every 60 min |
2344 reflections with I > 2σ(I) | intensity decay: 1.5% |
Refinement top
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)] = 0.056 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.131 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0508P)2] where P = (Fo2 + 2Fc2)/3 |
4533 reflections | (Δ/σ)max < 0.001 |
247 parameters | Δρmax = 0.28 e Å−3 |
0 restraints | Δρmin = −0.29 e Å−3 |
Special details top
Geometry. Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles |
Refinement. Refinement on F2 for ALL reflections except those flagged by the user
for potential systematic errors. Weighted R-factors wR and all
goodnesses of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The observed criterion of F2 > σ(F2)
is used only for calculating -R-factor-obs etc. and is not
relevant to the choice of reflections for refinement. R-factors based
on F2 are statistically about twice as large as those based on
F, and R-factors based on ALL data will be even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Ti1 | 0.19486 (4) | 0.36897 (7) | 0.22771 (4) | 0.0305 (2) | |
N11 | 0.20838 (18) | 0.5247 (3) | 0.11669 (16) | 0.0328 (9) | |
C1 | 0.3699 (2) | 0.2230 (4) | 0.1572 (2) | 0.0341 (11) | |
C2 | 0.3151 (2) | 0.2031 (4) | 0.2282 (2) | 0.0355 (11) | |
C3 | 0.3410 (3) | 0.0829 (5) | 0.2831 (2) | 0.0520 (14) | |
C4 | 0.4146 (3) | −0.0168 (5) | 0.2721 (3) | 0.0620 (17) | |
C5 | 0.4648 (3) | 0.0031 (5) | 0.2040 (3) | 0.0589 (16) | |
C6 | 0.4442 (2) | 0.1245 (5) | 0.1445 (2) | 0.0419 (11) | |
C7 | 0.4922 (2) | 0.1557 (5) | 0.0718 (2) | 0.0487 (14) | |
C8 | 0.4690 (2) | 0.2763 (5) | 0.0160 (2) | 0.0489 (14) | |
C9 | 0.3964 (2) | 0.3733 (5) | 0.0289 (2) | 0.0438 (11) | |
C10 | 0.3470 (2) | 0.3477 (4) | 0.0989 (2) | 0.0340 (10) | |
C11 | 0.2684 (2) | 0.4252 (4) | 0.12715 (19) | 0.0328 (10) | |
C12 | 0.1886 (2) | 0.6488 (4) | 0.0497 (2) | 0.0402 (11) | |
C13 | 0.1754 (3) | 0.5669 (5) | −0.0370 (2) | 0.0647 (16) | |
C14 | 0.2655 (3) | 0.7649 (5) | 0.0549 (3) | 0.0696 (17) | |
C15 | 0.1025 (3) | 0.7305 (5) | 0.0696 (2) | 0.0549 (16) | |
C16 | 0.1990 (3) | 0.6212 (5) | 0.2961 (2) | 0.0608 (14) | |
C17 | 0.2860 (3) | 0.5632 (5) | 0.3042 (2) | 0.0539 (16) | |
C18 | 0.2854 (3) | 0.4321 (5) | 0.3575 (2) | 0.0513 (16) | |
C19 | 0.2008 (3) | 0.4076 (5) | 0.3807 (2) | 0.0598 (16) | |
C20 | 0.1466 (3) | 0.5257 (6) | 0.3432 (3) | 0.0648 (19) | |
C21 | 0.1283 (3) | 0.1679 (7) | 0.1338 (3) | 0.0747 (19) | |
C22 | 0.0703 (4) | 0.2900 (7) | 0.1311 (4) | 0.089 (2) | |
C23 | 0.0402 (3) | 0.3085 (6) | 0.2116 (5) | 0.082 (2) | |
C24 | 0.0790 (3) | 0.1943 (6) | 0.2623 (3) | 0.0688 (17) | |
C25 | 0.1329 (3) | 0.1076 (5) | 0.2160 (4) | 0.0702 (18) | |
H3 | 0.30840 | 0.06570 | 0.33060 | 0.0630* | |
H4 | 0.42870 | −0.09670 | 0.31170 | 0.0740* | |
H5 | 0.51280 | −0.06350 | 0.19700 | 0.0710* | |
H7 | 0.54090 | 0.09260 | 0.06170 | 0.0580* | |
H8 | 0.50200 | 0.29370 | −0.03120 | 0.0590* | |
H9 | 0.38130 | 0.45490 | −0.00940 | 0.0530* | |
H13A | 0.22880 | 0.51180 | −0.04870 | 0.0980* | |
H13B | 0.16170 | 0.64430 | −0.08100 | 0.0980* | |
H13C | 0.12730 | 0.49270 | −0.03600 | 0.0980* | |
H14A | 0.27090 | 0.81260 | 0.11080 | 0.1040* | |
H14B | 0.25480 | 0.84560 | 0.01200 | 0.1040* | |
H14C | 0.31950 | 0.70980 | 0.04500 | 0.1040* | |
H15A | 0.05590 | 0.65340 | 0.07050 | 0.0820* | |
H15B | 0.08710 | 0.80830 | 0.02620 | 0.0820* | |
H15C | 0.11040 | 0.78120 | 0.12470 | 0.0820* | |
H16 | 0.17970 | 0.70950 | 0.26430 | 0.0730* | |
H17 | 0.33480 | 0.60470 | 0.27880 | 0.0640* | |
H18 | 0.33460 | 0.37060 | 0.37470 | 0.0610* | |
H19 | 0.18270 | 0.32610 | 0.41540 | 0.0720* | |
H20 | 0.08600 | 0.53800 | 0.34890 | 0.0780* | |
H21 | 0.15930 | 0.13130 | 0.08840 | 0.0900* | |
H22 | 0.05360 | 0.35120 | 0.08310 | 0.1070* | |
H23 | 0.00070 | 0.38510 | 0.22810 | 0.0980* | |
H24 | 0.06980 | 0.17830 | 0.31990 | 0.0820* | |
H25 | 0.16730 | 0.02210 | 0.23590 | 0.0840* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ti1 | 0.0313 (3) | 0.0306 (3) | 0.0299 (3) | −0.0002 (3) | 0.0040 (2) | −0.0012 (3) |
N11 | 0.0392 (16) | 0.0295 (16) | 0.0300 (14) | 0.0031 (13) | 0.0039 (12) | 0.0009 (13) |
C1 | 0.0333 (17) | 0.036 (2) | 0.0326 (18) | −0.0002 (16) | 0.0005 (14) | −0.0048 (16) |
C2 | 0.0337 (18) | 0.035 (2) | 0.0378 (19) | 0.0003 (16) | 0.0027 (15) | 0.0044 (17) |
C3 | 0.052 (2) | 0.053 (3) | 0.052 (2) | 0.011 (2) | 0.0105 (19) | 0.018 (2) |
C4 | 0.061 (3) | 0.055 (3) | 0.069 (3) | 0.016 (2) | −0.001 (2) | 0.022 (2) |
C5 | 0.048 (2) | 0.050 (3) | 0.078 (3) | 0.021 (2) | 0.000 (2) | 0.007 (2) |
C6 | 0.0334 (17) | 0.040 (2) | 0.052 (2) | 0.0036 (18) | 0.0009 (15) | −0.005 (2) |
C7 | 0.0346 (19) | 0.056 (3) | 0.056 (2) | 0.0038 (19) | 0.0059 (17) | −0.020 (2) |
C8 | 0.041 (2) | 0.065 (3) | 0.043 (2) | −0.003 (2) | 0.0178 (17) | −0.008 (2) |
C9 | 0.0445 (19) | 0.052 (2) | 0.0358 (18) | −0.001 (2) | 0.0091 (15) | 0.003 (2) |
C10 | 0.0348 (17) | 0.033 (2) | 0.0346 (17) | 0.0002 (16) | 0.0052 (14) | −0.0031 (16) |
C11 | 0.0353 (18) | 0.0336 (19) | 0.0295 (17) | −0.0011 (15) | 0.0028 (14) | 0.0020 (15) |
C12 | 0.050 (2) | 0.033 (2) | 0.0379 (19) | 0.0104 (18) | 0.0056 (16) | 0.0078 (17) |
C13 | 0.097 (3) | 0.063 (3) | 0.034 (2) | 0.023 (3) | 0.005 (2) | 0.009 (2) |
C14 | 0.064 (3) | 0.050 (3) | 0.096 (3) | −0.005 (2) | 0.014 (3) | 0.026 (3) |
C15 | 0.059 (3) | 0.049 (3) | 0.056 (2) | 0.019 (2) | 0.000 (2) | 0.005 (2) |
C16 | 0.102 (3) | 0.036 (2) | 0.042 (2) | 0.011 (3) | −0.011 (2) | −0.017 (2) |
C17 | 0.058 (3) | 0.056 (3) | 0.048 (2) | −0.017 (2) | 0.0052 (19) | −0.017 (2) |
C18 | 0.057 (3) | 0.056 (3) | 0.039 (2) | 0.008 (2) | −0.0097 (19) | −0.0109 (19) |
C19 | 0.089 (3) | 0.061 (3) | 0.030 (2) | −0.019 (3) | 0.008 (2) | −0.0061 (19) |
C20 | 0.056 (3) | 0.084 (4) | 0.055 (3) | 0.008 (3) | 0.008 (2) | −0.038 (3) |
C21 | 0.073 (3) | 0.090 (4) | 0.064 (3) | −0.045 (3) | 0.025 (3) | −0.040 (3) |
C22 | 0.073 (4) | 0.079 (4) | 0.105 (4) | −0.040 (3) | −0.051 (3) | 0.048 (4) |
C23 | 0.031 (2) | 0.056 (3) | 0.158 (6) | −0.007 (2) | 0.011 (3) | −0.035 (4) |
C24 | 0.072 (3) | 0.077 (3) | 0.059 (3) | −0.040 (3) | 0.016 (2) | −0.003 (3) |
C25 | 0.047 (2) | 0.037 (3) | 0.124 (4) | −0.003 (2) | −0.011 (3) | 0.002 (3) |
Geometric parameters (Å, º) top
Ti1—N11 | 2.197 (3) | C18—C19 | 1.368 (6) |
Ti1—C2 | 2.292 (3) | C19—C20 | 1.392 (6) |
Ti1—C11 | 2.043 (3) | C21—C22 | 1.351 (8) |
Ti1—C16 | 2.382 (4) | C21—C25 | 1.377 (8) |
Ti1—C17 | 2.402 (4) | C22—C23 | 1.375 (10) |
Ti1—C18 | 2.418 (4) | C23—C24 | 1.353 (8) |
Ti1—C19 | 2.404 (3) | C24—C25 | 1.344 (7) |
Ti1—C20 | 2.392 (5) | C3—H3 | 0.9300 |
Ti1—C21 | 2.414 (5) | C4—H4 | 0.9300 |
Ti1—C22 | 2.416 (6) | C5—H5 | 0.9300 |
Ti1—C23 | 2.384 (5) | C7—H7 | 0.9300 |
Ti1—C24 | 2.380 (5) | C8—H8 | 0.9300 |
Ti1—C25 | 2.400 (4) | C9—H9 | 0.9300 |
N11—C11 | 1.238 (4) | C13—H13A | 0.9600 |
N11—C12 | 1.495 (4) | C13—H13B | 0.9600 |
C1—C2 | 1.440 (4) | C13—H13C | 0.9600 |
C1—C6 | 1.422 (5) | C14—H14A | 0.9600 |
C1—C10 | 1.418 (5) | C14—H14B | 0.9600 |
C2—C3 | 1.367 (5) | C14—H14C | 0.9600 |
C3—C4 | 1.414 (6) | C15—H15A | 0.9600 |
C4—C5 | 1.360 (7) | C15—H15B | 0.9600 |
C5—C6 | 1.403 (6) | C15—H15C | 0.9600 |
C6—C7 | 1.415 (4) | C16—H16 | 0.9300 |
C7—C8 | 1.369 (5) | C17—H17 | 0.9300 |
C8—C9 | 1.394 (5) | C18—H18 | 0.9300 |
C9—C10 | 1.384 (4) | C19—H19 | 0.9300 |
C10—C11 | 1.451 (4) | C20—H20 | 0.9300 |
C12—C13 | 1.520 (5) | C21—H21 | 0.9300 |
C12—C14 | 1.517 (5) | C22—H22 | 0.9300 |
C12—C15 | 1.523 (5) | C23—H23 | 0.9300 |
C16—C17 | 1.398 (6) | C24—H24 | 0.9300 |
C16—C20 | 1.379 (6) | C25—H25 | 0.9300 |
C17—C18 | 1.385 (5) | | |
| | | |
Ti1···H23 | 2.9300 | C18···H19 | 2.0600 |
Ti1···H24 | 2.9400 | C18···H17 | 2.0800 |
N11···C10 | 2.602 (4) | C19···H24 | 2.8800 |
N11···C16 | 2.929 (4) | C19···H14Biii | 2.9900 |
N11···C17 | 3.088 (4) | C19···H18 | 2.0500 |
N11···C21 | 3.266 (6) | C19···H20 | 2.0800 |
N11···C22 | 2.897 (7) | C20···H19 | 2.0800 |
N11···H16 | 2.8400 | C20···H13Biii | 3.0300 |
N11···H22 | 2.7700 | C20···H16 | 2.0700 |
C2···C10 | 2.436 (5) | C20···H23 | 2.9800 |
C2···C11 | 2.518 (5) | C21···H24 | 3.1000 |
C2···C17 | 3.306 (5) | C21···H22 | 2.0400 |
C2···C18 | 2.854 (5) | C21···H25 | 2.0600 |
C2···C19 | 3.496 (5) | C22···H24 | 3.0900 |
C2···C21 | 3.098 (6) | C22···H21 | 2.0400 |
C2···C25 | 2.858 (5) | C22···H25 | 3.1000 |
C7···C7i | 3.475 (5) | C22···H23 | 2.0700 |
C11···C21 | 3.039 (6) | C23···H20iv | 3.0800 |
C11···C22 | 3.205 (7) | C23···H22 | 2.0600 |
C11···C18 | 3.585 (4) | C23···H24 | 2.0400 |
C11···C2 | 2.518 (5) | C23···H25 | 3.0900 |
C11···C12 | 2.503 (5) | C23···H20 | 2.9300 |
C11···C1 | 2.319 (5) | C24···H25 | 2.0400 |
C11···C17 | 2.992 (5) | C24···H23iv | 2.8800 |
C11···C16 | 3.345 (5) | C24···H23 | 2.0500 |
C16···C11 | 3.345 (5) | C24···H19 | 2.9700 |
C16···C18 | 2.233 (6) | C24···H21 | 3.1000 |
C16···C19 | 2.235 (5) | C24···H22 | 3.0900 |
C16···N11 | 2.929 (4) | C25···H21 | 2.0700 |
C17···C11 | 2.992 (5) | C25···H22 | 3.1000 |
C17···C20 | 2.254 (6) | C25···H23 | 3.0900 |
C17···C19 | 2.243 (6) | C25···H24 | 2.0300 |
C17···C2 | 3.306 (5) | C25···H23iv | 2.9400 |
C17···N11 | 3.088 (4) | H3···H25 | 2.5300 |
C18···C2 | 2.854 (5) | H3···H13Av | 2.4000 |
C18···C16 | 2.233 (6) | H4···C6vi | 3.0800 |
C18···C20 | 2.235 (6) | H4···C7vi | 2.9600 |
C18···C3 | 3.301 (6) | H5···H7 | 2.5500 |
C18···C11 | 3.585 (4) | H7···H5 | 2.5500 |
C19···C24 | 3.089 (6) | H7···C7i | 2.9700 |
C19···C2 | 3.496 (5) | H9···H13A | 2.3900 |
C19···C17 | 2.243 (6) | H9···H14C | 2.5200 |
C19···C16 | 2.235 (5) | H13A···C9 | 2.9600 |
C19···C23 | 3.549 (8) | H13A···C11 | 2.8600 |
C20···C24 | 3.207 (7) | H13A···H9 | 2.3900 |
C20···C18 | 2.235 (6) | H13A···H14C | 2.5500 |
C20···C23 | 3.111 (8) | H13A···H3vii | 2.4000 |
C20···C17 | 2.254 (6) | H13B···H14B | 2.5800 |
C21···C2 | 3.098 (6) | H13B···H15B | 2.5000 |
C21···C11 | 3.039 (6) | H13B···C16viii | 2.8400 |
C21···N11 | 3.266 (6) | H13B···C20viii | 3.0300 |
C21···C24 | 2.200 (7) | H13C···H15A | 2.4500 |
C21···C23 | 2.211 (8) | H13C···H22 | 2.5300 |
C22···C11 | 3.205 (7) | H14A···H15C | 2.4600 |
C22···C25 | 2.200 (8) | H14B···H13B | 2.5800 |
C22···N11 | 2.897 (7) | H14B···H15B | 2.5800 |
C22···C24 | 2.196 (8) | H14B···C19viii | 2.9900 |
C23···C20 | 3.111 (8) | H14C···C9 | 3.0900 |
C23···C25 | 2.197 (7) | H14C···C11 | 2.8600 |
C23···C19 | 3.549 (8) | H14C···H9 | 2.5200 |
C23···C21 | 2.211 (8) | H14C···H13A | 2.5500 |
C24···C20 | 3.207 (7) | H15A···H13C | 2.4500 |
C24···C21 | 2.200 (7) | H15A···H22 | 2.5600 |
C24···C19 | 3.089 (6) | H15B···H13B | 2.5000 |
C24···C22 | 2.196 (8) | H15B···H14B | 2.5800 |
C25···C2 | 2.858 (5) | H15C···H14A | 2.4600 |
C25···C22 | 2.200 (8) | H15C···H16 | 2.4200 |
C25···C3 | 3.243 (6) | H16···H15C | 2.4200 |
C25···C23 | 2.197 (7) | H18···C3 | 2.8200 |
C2···H18 | 2.6900 | H19···H24 | 2.5100 |
C2···H25 | 2.7100 | H20···H23 | 2.5500 |
C3···H18 | 2.8200 | H20···C23ix | 3.0800 |
C3···H25 | 2.7200 | H22···N11 | 2.7700 |
C6···H4ii | 3.0800 | H22···H13C | 2.5300 |
C7···H4ii | 2.9600 | H22···H15A | 2.5600 |
C7···H7i | 2.9700 | H23···Ti1 | 2.9300 |
C9···H13A | 2.9600 | H23···C20 | 2.9800 |
C9···H14C | 3.0900 | H23···H20 | 2.5500 |
C11···H21 | 3.0200 | H23···C24ix | 2.8800 |
C11···H13A | 2.8600 | H23···C25ix | 2.9400 |
C11···H14C | 2.8600 | H24···Ti1 | 2.9400 |
C11···H17 | 2.9200 | H24···C19 | 2.8800 |
C16···H13Biii | 2.8400 | H24···H19 | 2.5100 |
C16···H20 | 2.0700 | H25···C2 | 2.7100 |
C16···H17 | 2.0900 | H25···C3 | 2.7200 |
C17···H16 | 2.0800 | H25···H3 | 2.5300 |
C17···H18 | 2.0700 | | |
| | | |
N11—Ti1—C2 | 104.45 (11) | Ti1—C11—N11 | 79.97 (19) |
N11—Ti1—C11 | 33.70 (12) | Ti1—C11—C10 | 129.1 (2) |
N11—Ti1—C16 | 79.43 (11) | N11—C11—C10 | 150.8 (3) |
N11—Ti1—C17 | 84.25 (11) | N11—C12—C13 | 108.0 (3) |
N11—Ti1—C18 | 116.68 (12) | N11—C12—C14 | 107.7 (3) |
N11—Ti1—C19 | 134.65 (12) | N11—C12—C15 | 107.8 (3) |
N11—Ti1—C20 | 108.27 (14) | C13—C12—C14 | 113.1 (3) |
N11—Ti1—C21 | 90.07 (14) | C13—C12—C15 | 109.3 (3) |
N11—Ti1—C22 | 77.66 (16) | C14—C12—C15 | 110.9 (3) |
N11—Ti1—C23 | 101.06 (18) | Ti1—C16—C17 | 73.8 (2) |
N11—Ti1—C24 | 131.49 (14) | Ti1—C16—C20 | 73.6 (3) |
N11—Ti1—C25 | 123.32 (16) | C17—C16—C20 | 108.5 (4) |
C2—Ti1—C11 | 70.75 (12) | Ti1—C17—C16 | 72.2 (2) |
C2—Ti1—C16 | 123.41 (14) | Ti1—C17—C18 | 74.0 (2) |
C2—Ti1—C17 | 89.52 (13) | C16—C17—C18 | 106.7 (4) |
C2—Ti1—C18 | 74.54 (13) | Ti1—C18—C17 | 72.6 (2) |
C2—Ti1—C19 | 96.18 (13) | Ti1—C18—C19 | 73.0 (2) |
C2—Ti1—C20 | 128.35 (14) | C17—C18—C19 | 109.1 (4) |
C2—Ti1—C21 | 82.29 (14) | Ti1—C19—C18 | 74.1 (2) |
C2—Ti1—C22 | 114.38 (17) | Ti1—C19—C20 | 72.7 (2) |
C2—Ti1—C23 | 129.63 (15) | C18—C19—C20 | 108.1 (4) |
C2—Ti1—C24 | 102.40 (14) | Ti1—C20—C16 | 72.8 (3) |
C2—Ti1—C25 | 75.03 (14) | Ti1—C20—C19 | 73.6 (2) |
C11—Ti1—C16 | 97.94 (13) | C16—C20—C19 | 107.5 (4) |
C11—Ti1—C17 | 84.22 (13) | Ti1—C21—C22 | 73.8 (4) |
C11—Ti1—C18 | 106.65 (13) | Ti1—C21—C25 | 72.8 (3) |
C11—Ti1—C19 | 138.42 (14) | C22—C21—C25 | 107.4 (5) |
C11—Ti1—C20 | 131.47 (15) | Ti1—C22—C21 | 73.7 (3) |
C11—Ti1—C21 | 85.56 (15) | Ti1—C22—C23 | 72.1 (3) |
C11—Ti1—C22 | 91.52 (17) | C21—C22—C23 | 108.3 (5) |
C11—Ti1—C23 | 123.5 (2) | Ti1—C23—C22 | 74.6 (3) |
C11—Ti1—C24 | 140.15 (15) | Ti1—C23—C24 | 73.3 (3) |
C11—Ti1—C25 | 112.71 (17) | C22—C23—C24 | 107.2 (5) |
C16—Ti1—C17 | 33.99 (15) | Ti1—C24—C23 | 73.7 (3) |
C16—Ti1—C18 | 55.45 (14) | Ti1—C24—C25 | 74.5 (3) |
C16—Ti1—C19 | 55.66 (13) | C23—C24—C25 | 109.1 (5) |
C16—Ti1—C20 | 33.57 (15) | Ti1—C25—C21 | 73.9 (3) |
C16—Ti1—C21 | 153.85 (16) | Ti1—C25—C24 | 72.9 (3) |
C16—Ti1—C22 | 121.35 (18) | C21—C25—C24 | 107.9 (4) |
C16—Ti1—C23 | 103.43 (18) | C2—C3—H3 | 118.00 |
C16—Ti1—C24 | 116.66 (16) | C4—C3—H3 | 118.00 |
C16—Ti1—C25 | 148.72 (17) | C3—C4—H4 | 120.00 |
C17—Ti1—C18 | 33.41 (13) | C5—C4—H4 | 120.00 |
C17—Ti1—C19 | 55.64 (13) | C4—C5—H5 | 120.00 |
C17—Ti1—C20 | 56.11 (15) | C6—C5—H5 | 120.00 |
C17—Ti1—C21 | 168.58 (15) | C6—C7—H7 | 119.00 |
C17—Ti1—C22 | 152.86 (17) | C8—C7—H7 | 119.00 |
C17—Ti1—C23 | 135.99 (18) | C7—C8—H8 | 120.00 |
C17—Ti1—C24 | 135.59 (15) | C9—C8—H8 | 120.00 |
C17—Ti1—C25 | 150.73 (17) | C8—C9—H9 | 120.00 |
C18—Ti1—C19 | 32.96 (15) | C10—C9—H9 | 120.00 |
C18—Ti1—C20 | 55.36 (15) | C12—C13—H13A | 109.00 |
C18—Ti1—C21 | 148.01 (16) | C12—C13—H13B | 110.00 |
C18—Ti1—C22 | 161.74 (18) | C12—C13—H13C | 109.00 |
C18—Ti1—C23 | 128.6 (2) | H13A—C13—H13B | 110.00 |
C18—Ti1—C24 | 109.04 (15) | H13A—C13—H13C | 109.00 |
C18—Ti1—C25 | 117.38 (17) | H13B—C13—H13C | 109.00 |
C19—Ti1—C20 | 33.73 (15) | C12—C14—H14A | 110.00 |
C19—Ti1—C21 | 132.99 (16) | C12—C14—H14B | 109.00 |
C19—Ti1—C22 | 128.88 (18) | C12—C14—H14C | 109.00 |
C19—Ti1—C23 | 95.7 (2) | H14A—C14—H14B | 110.00 |
C19—Ti1—C24 | 80.42 (16) | H14A—C14—H14C | 109.00 |
C19—Ti1—C25 | 100.75 (18) | H14B—C14—H14C | 109.00 |
C20—Ti1—C21 | 135.29 (16) | C12—C15—H15A | 109.00 |
C20—Ti1—C22 | 110.92 (18) | C12—C15—H15B | 109.00 |
C20—Ti1—C23 | 81.3 (2) | C12—C15—H15C | 109.00 |
C20—Ti1—C24 | 84.44 (16) | H15A—C15—H15B | 110.00 |
C20—Ti1—C25 | 115.36 (18) | H15A—C15—H15C | 109.00 |
C21—Ti1—C22 | 32.50 (19) | H15B—C15—H15C | 110.00 |
C21—Ti1—C23 | 54.87 (19) | Ti1—C16—H16 | 119.00 |
C21—Ti1—C24 | 54.65 (16) | C17—C16—H16 | 126.00 |
C21—Ti1—C25 | 33.25 (19) | C20—C16—H16 | 126.00 |
C22—Ti1—C23 | 33.3 (2) | Ti1—C17—H17 | 119.00 |
C22—Ti1—C24 | 54.50 (18) | C16—C17—H17 | 127.00 |
C22—Ti1—C25 | 54.36 (19) | C18—C17—H17 | 127.00 |
C23—Ti1—C24 | 33.01 (19) | Ti1—C18—H18 | 121.00 |
C23—Ti1—C25 | 54.68 (16) | C17—C18—H18 | 125.00 |
C24—Ti1—C25 | 32.66 (17) | C19—C18—H18 | 125.00 |
Ti1—N11—C11 | 66.33 (18) | Ti1—C19—H19 | 119.00 |
Ti1—N11—C12 | 161.1 (2) | C18—C19—H19 | 126.00 |
C11—N11—C12 | 132.5 (3) | C20—C19—H19 | 126.00 |
C2—C1—C6 | 122.8 (3) | Ti1—C20—H20 | 119.00 |
C2—C1—C10 | 117.0 (3) | C16—C20—H20 | 126.00 |
C6—C1—C10 | 120.2 (3) | C19—C20—H20 | 126.00 |
Ti1—C2—C1 | 115.2 (2) | Ti1—C21—H21 | 119.00 |
Ti1—C2—C3 | 130.3 (3) | C22—C21—H21 | 126.00 |
C1—C2—C3 | 114.5 (3) | C25—C21—H21 | 126.00 |
C2—C3—C4 | 123.9 (4) | Ti1—C22—H22 | 120.00 |
C3—C4—C5 | 120.6 (4) | C21—C22—H22 | 126.00 |
C4—C5—C6 | 119.9 (4) | C23—C22—H22 | 126.00 |
C1—C6—C5 | 118.3 (3) | Ti1—C23—H23 | 118.00 |
C1—C6—C7 | 117.3 (3) | C22—C23—H23 | 126.00 |
C5—C6—C7 | 124.4 (3) | C24—C23—H23 | 126.00 |
C6—C7—C8 | 121.8 (3) | Ti1—C24—H24 | 118.00 |
C7—C8—C9 | 120.8 (3) | C23—C24—H24 | 125.00 |
C8—C9—C10 | 119.8 (3) | C25—C24—H24 | 125.00 |
C1—C10—C9 | 120.2 (3) | Ti1—C25—H25 | 119.00 |
C1—C10—C11 | 107.9 (3) | C21—C25—H25 | 126.00 |
C9—C10—C11 | 132.0 (3) | C24—C25—H25 | 126.00 |
| | | |
C2—Ti1—N11—C11 | 0.2 (2) | C2—Ti1—C21—C25 | 74.4 (3) |
C16—Ti1—N11—C11 | 122.2 (2) | C11—Ti1—C21—C22 | −99.9 (3) |
C17—Ti1—N11—C11 | 88.2 (2) | C11—Ti1—C21—C25 | 145.5 (3) |
C18—Ti1—N11—C11 | 79.9 (2) | C16—Ti1—C21—C22 | −0.9 (5) |
C19—Ti1—N11—C11 | 114.5 (2) | C16—Ti1—C21—C25 | −115.5 (4) |
C20—Ti1—N11—C11 | 139.6 (2) | C18—Ti1—C21—C22 | 145.4 (4) |
C21—Ti1—N11—C11 | −81.9 (2) | C18—Ti1—C21—C25 | 30.8 (4) |
C22—Ti1—N11—C11 | −112.2 (2) | C19—Ti1—C21—C22 | 97.7 (4) |
C23—Ti1—N11—C11 | −136.0 (2) | C19—Ti1—C21—C25 | −16.9 (4) |
C24—Ti1—N11—C11 | −121.4 (2) | C20—Ti1—C21—C22 | 50.1 (4) |
C25—Ti1—N11—C11 | −81.2 (2) | C20—Ti1—C21—C25 | −64.5 (4) |
N11—Ti1—C2—C1 | −3.9 (3) | C22—Ti1—C21—C25 | −114.6 (4) |
N11—Ti1—C2—C3 | 179.5 (3) | C23—Ti1—C21—C22 | 37.1 (4) |
C11—Ti1—C2—C1 | −3.8 (2) | C23—Ti1—C21—C25 | −77.5 (3) |
C11—Ti1—C2—C3 | 179.6 (4) | C24—Ti1—C21—C22 | 77.8 (4) |
C16—Ti1—C2—C1 | −90.6 (3) | C24—Ti1—C21—C25 | −36.8 (3) |
C16—Ti1—C2—C3 | 92.8 (3) | C25—Ti1—C21—C22 | 114.6 (4) |
C17—Ti1—C2—C1 | −87.8 (2) | N11—Ti1—C22—C21 | 110.2 (3) |
C17—Ti1—C2—C3 | 95.6 (3) | N11—Ti1—C22—C23 | −133.7 (3) |
C18—Ti1—C2—C1 | −118.1 (3) | C2—Ti1—C22—C21 | 9.8 (4) |
C18—Ti1—C2—C3 | 65.4 (3) | C2—Ti1—C22—C23 | 125.8 (3) |
C19—Ti1—C2—C1 | −143.2 (2) | C11—Ti1—C22—C21 | 79.3 (3) |
C19—Ti1—C2—C3 | 40.3 (3) | C11—Ti1—C22—C23 | −164.6 (3) |
C20—Ti1—C2—C1 | −132.0 (3) | C16—Ti1—C22—C21 | 179.6 (3) |
C20—Ti1—C2—C3 | 51.5 (4) | C16—Ti1—C22—C23 | −64.4 (4) |
C21—Ti1—C2—C1 | 84.2 (3) | C17—Ti1—C22—C21 | 159.6 (3) |
C21—Ti1—C2—C3 | −92.4 (3) | C17—Ti1—C22—C23 | −84.4 (5) |
C22—Ti1—C2—C1 | 78.9 (3) | C19—Ti1—C22—C21 | −111.4 (3) |
C22—Ti1—C2—C3 | −97.7 (4) | C19—Ti1—C22—C23 | 4.7 (4) |
C23—Ti1—C2—C1 | 114.2 (3) | C20—Ti1—C22—C21 | −144.7 (3) |
C23—Ti1—C2—C3 | −62.4 (4) | C20—Ti1—C22—C23 | −28.6 (4) |
C24—Ti1—C2—C1 | 135.3 (2) | C21—Ti1—C22—C23 | 116.1 (5) |
C24—Ti1—C2—C3 | −41.3 (4) | C23—Ti1—C22—C21 | −116.1 (5) |
C25—Ti1—C2—C1 | 117.3 (3) | C24—Ti1—C22—C21 | −78.3 (3) |
C25—Ti1—C2—C3 | −59.3 (4) | C24—Ti1—C22—C23 | 37.8 (3) |
N11—Ti1—C11—C10 | −176.4 (4) | C25—Ti1—C22—C21 | −37.8 (3) |
C2—Ti1—C11—N11 | −179.8 (2) | C25—Ti1—C22—C23 | 78.2 (4) |
C2—Ti1—C11—C10 | 3.8 (3) | N11—Ti1—C23—C22 | 46.0 (3) |
C16—Ti1—C11—N11 | −57.1 (2) | N11—Ti1—C23—C24 | 159.7 (3) |
C16—Ti1—C11—C10 | 126.5 (3) | C2—Ti1—C23—C22 | −73.5 (4) |
C17—Ti1—C11—N11 | −88.3 (2) | C2—Ti1—C23—C24 | 40.3 (5) |
C17—Ti1—C11—C10 | 95.3 (3) | C11—Ti1—C23—C22 | 18.5 (4) |
C18—Ti1—C11—N11 | −113.3 (2) | C11—Ti1—C23—C24 | 132.2 (3) |
C18—Ti1—C11—C10 | 70.3 (3) | C16—Ti1—C23—C22 | 127.7 (3) |
C19—Ti1—C11—N11 | −102.6 (2) | C16—Ti1—C23—C24 | −118.6 (3) |
C19—Ti1—C11—C10 | 81.0 (4) | C17—Ti1—C23—C22 | 139.2 (3) |
C20—Ti1—C11—N11 | −55.2 (3) | C17—Ti1—C23—C24 | −107.1 (3) |
C20—Ti1—C11—C10 | 128.5 (3) | C18—Ti1—C23—C22 | −176.1 (3) |
C21—Ti1—C11—N11 | 96.8 (2) | C18—Ti1—C23—C24 | −62.4 (4) |
C21—Ti1—C11—C10 | −79.6 (3) | C19—Ti1—C23—C22 | −176.3 (3) |
C22—Ti1—C11—N11 | 64.8 (2) | C19—Ti1—C23—C24 | −62.6 (4) |
C22—Ti1—C11—C10 | −111.6 (3) | C20—Ti1—C23—C22 | 153.1 (4) |
C23—Ti1—C11—N11 | 54.8 (3) | C20—Ti1—C23—C24 | −93.2 (4) |
C23—Ti1—C11—C10 | −121.6 (3) | C21—Ti1—C23—C22 | −36.2 (3) |
C24—Ti1—C11—N11 | 93.8 (3) | C21—Ti1—C23—C24 | 77.5 (3) |
C24—Ti1—C11—C10 | −82.6 (4) | C22—Ti1—C23—C24 | 113.7 (5) |
C25—Ti1—C11—N11 | 116.5 (2) | C24—Ti1—C23—C22 | −113.7 (5) |
C25—Ti1—C11—C10 | −59.9 (3) | C25—Ti1—C23—C22 | −77.2 (4) |
N11—Ti1—C16—C17 | −95.4 (2) | C25—Ti1—C23—C24 | 36.5 (3) |
N11—Ti1—C16—C20 | 149.1 (3) | N11—Ti1—C24—C23 | −27.0 (4) |
C2—Ti1—C16—C17 | 5.0 (3) | N11—Ti1—C24—C25 | 88.8 (3) |
C2—Ti1—C16—C20 | −110.5 (3) | C2—Ti1—C24—C23 | −149.4 (4) |
C11—Ti1—C16—C17 | −67.1 (2) | C2—Ti1—C24—C25 | −33.6 (3) |
C11—Ti1—C16—C20 | 177.4 (3) | C11—Ti1—C24—C23 | −74.6 (4) |
C17—Ti1—C16—C20 | −115.5 (3) | C11—Ti1—C24—C25 | 41.2 (4) |
C18—Ti1—C16—C17 | 37.7 (2) | C16—Ti1—C24—C23 | 72.8 (4) |
C18—Ti1—C16—C20 | −77.9 (3) | C16—Ti1—C24—C25 | −171.4 (3) |
C19—Ti1—C16—C17 | 77.9 (2) | C17—Ti1—C24—C23 | 108.4 (4) |
C19—Ti1—C16—C20 | −37.6 (3) | C17—Ti1—C24—C25 | −135.8 (3) |
C20—Ti1—C16—C17 | 115.5 (3) | C18—Ti1—C24—C23 | 132.9 (4) |
C21—Ti1—C16—C17 | −163.3 (3) | C18—Ti1—C24—C25 | −111.3 (3) |
C21—Ti1—C16—C20 | 81.2 (4) | C19—Ti1—C24—C23 | 116.3 (4) |
C22—Ti1—C16—C17 | −163.8 (2) | C19—Ti1—C24—C25 | −127.9 (3) |
C22—Ti1—C16—C20 | 80.7 (3) | C20—Ti1—C24—C23 | 82.5 (4) |
C23—Ti1—C16—C17 | 165.6 (3) | C20—Ti1—C24—C25 | −161.7 (3) |
C23—Ti1—C16—C20 | 50.1 (3) | C21—Ti1—C24—C23 | −78.3 (4) |
C24—Ti1—C16—C17 | 133.3 (2) | C21—Ti1—C24—C25 | 37.5 (3) |
C24—Ti1—C16—C20 | 17.7 (3) | C22—Ti1—C24—C23 | −38.1 (4) |
C25—Ti1—C16—C17 | 124.3 (3) | C22—Ti1—C24—C25 | 77.7 (4) |
C25—Ti1—C16—C20 | 8.8 (4) | C23—Ti1—C24—C25 | 115.8 (5) |
N11—Ti1—C17—C16 | 79.6 (2) | C25—Ti1—C24—C23 | −115.8 (5) |
N11—Ti1—C17—C18 | −166.5 (3) | N11—Ti1—C25—C21 | −1.2 (3) |
C2—Ti1—C17—C16 | −175.8 (2) | N11—Ti1—C25—C24 | −116.3 (3) |
C2—Ti1—C17—C18 | −61.9 (3) | C2—Ti1—C25—C21 | −98.9 (3) |
C11—Ti1—C17—C16 | 113.5 (2) | C2—Ti1—C25—C24 | 146.0 (3) |
C11—Ti1—C17—C18 | −132.6 (3) | C11—Ti1—C25—C21 | −37.7 (3) |
C16—Ti1—C17—C18 | 113.9 (3) | C11—Ti1—C25—C24 | −152.8 (3) |
C18—Ti1—C17—C16 | −113.9 (3) | C16—Ti1—C25—C21 | 130.0 (3) |
C19—Ti1—C17—C16 | −78.0 (2) | C16—Ti1—C25—C24 | 14.9 (5) |
C19—Ti1—C17—C18 | 36.0 (2) | C17—Ti1—C25—C21 | −159.3 (3) |
C20—Ti1—C17—C16 | −37.0 (2) | C17—Ti1—C25—C24 | 85.7 (4) |
C20—Ti1—C17—C18 | 77.0 (3) | C18—Ti1—C25—C21 | −162.2 (3) |
C22—Ti1—C17—C16 | 31.5 (5) | C18—Ti1—C25—C24 | 82.7 (3) |
C22—Ti1—C17—C18 | 145.4 (4) | C19—Ti1—C25—C21 | 167.5 (3) |
C23—Ti1—C17—C16 | −20.4 (3) | C19—Ti1—C25—C24 | 52.4 (3) |
C23—Ti1—C17—C18 | 93.6 (4) | C20—Ti1—C25—C21 | 135.4 (3) |
C24—Ti1—C17—C16 | −68.5 (3) | C20—Ti1—C25—C24 | 20.3 (4) |
C24—Ti1—C17—C18 | 45.5 (4) | C21—Ti1—C25—C24 | −115.1 (4) |
C25—Ti1—C17—C16 | −118.7 (3) | C22—Ti1—C25—C21 | 37.0 (3) |
C25—Ti1—C17—C18 | −4.8 (5) | C22—Ti1—C25—C24 | −78.1 (3) |
N11—Ti1—C18—C17 | 15.1 (3) | C23—Ti1—C25—C21 | 78.2 (4) |
N11—Ti1—C18—C19 | 132.1 (2) | C23—Ti1—C25—C24 | −37.0 (3) |
C2—Ti1—C18—C17 | 113.8 (3) | C24—Ti1—C25—C21 | 115.1 (4) |
C2—Ti1—C18—C19 | −129.2 (3) | Ti1—N11—C11—C10 | 174.2 (7) |
C11—Ti1—C18—C17 | 49.9 (3) | C12—N11—C11—Ti1 | −177.6 (3) |
C11—Ti1—C18—C19 | 166.9 (2) | C12—N11—C11—C10 | −3.4 (9) |
C16—Ti1—C18—C17 | −38.4 (2) | C11—N11—C12—C13 | 59.7 (4) |
C16—Ti1—C18—C19 | 78.7 (3) | C11—N11—C12—C14 | −62.7 (4) |
C17—Ti1—C18—C19 | 117.0 (4) | C11—N11—C12—C15 | 177.6 (3) |
C19—Ti1—C18—C17 | −117.0 (4) | C6—C1—C2—Ti1 | −176.3 (3) |
C20—Ti1—C18—C17 | −79.4 (3) | C6—C1—C2—C3 | 0.8 (5) |
C20—Ti1—C18—C19 | 37.6 (3) | C10—C1—C2—Ti1 | 3.9 (4) |
C21—Ti1—C18—C17 | 158.9 (3) | C10—C1—C2—C3 | −179.0 (3) |
C21—Ti1—C18—C19 | −84.1 (4) | C2—C1—C6—C5 | −0.1 (5) |
C23—Ti1—C18—C17 | −117.4 (3) | C2—C1—C6—C7 | 179.5 (3) |
C23—Ti1—C18—C19 | −0.4 (3) | C10—C1—C6—C5 | 179.6 (3) |
C24—Ti1—C18—C17 | −148.1 (3) | C10—C1—C6—C7 | −0.7 (5) |
C24—Ti1—C18—C19 | −31.1 (3) | C2—C1—C10—C9 | −179.7 (3) |
C25—Ti1—C18—C17 | 177.4 (3) | C2—C1—C10—C11 | −1.1 (4) |
C25—Ti1—C18—C19 | −65.6 (3) | C6—C1—C10—C9 | 0.6 (5) |
N11—Ti1—C19—C18 | −68.7 (3) | C6—C1—C10—C11 | 179.1 (3) |
N11—Ti1—C19—C20 | 46.7 (3) | Ti1—C2—C3—C4 | 175.8 (3) |
C2—Ti1—C19—C18 | 48.7 (3) | C1—C2—C3—C4 | −0.7 (5) |
C2—Ti1—C19—C20 | 164.1 (3) | C2—C3—C4—C5 | 0.1 (7) |
C11—Ti1—C19—C18 | −19.1 (4) | C3—C4—C5—C6 | 0.7 (7) |
C11—Ti1—C19—C20 | 96.3 (3) | C4—C5—C6—C1 | −0.6 (6) |
C16—Ti1—C19—C18 | −77.9 (3) | C4—C5—C6—C7 | 179.8 (4) |
C16—Ti1—C19—C20 | 37.4 (3) | C1—C6—C7—C8 | 0.5 (5) |
C17—Ti1—C19—C18 | −36.5 (2) | C5—C6—C7—C8 | −179.9 (4) |
C17—Ti1—C19—C20 | 78.9 (3) | C6—C7—C8—C9 | −0.2 (6) |
C18—Ti1—C19—C20 | 115.4 (4) | C7—C8—C9—C10 | 0.0 (5) |
C20—Ti1—C19—C18 | −115.4 (4) | C8—C9—C10—C1 | −0.2 (5) |
C21—Ti1—C19—C18 | 133.9 (3) | C8—C9—C10—C11 | −178.3 (3) |
C21—Ti1—C19—C20 | −110.7 (3) | C1—C10—C11—Ti1 | −2.9 (4) |
C22—Ti1—C19—C18 | 177.1 (3) | C1—C10—C11—N11 | −175.6 (6) |
C22—Ti1—C19—C20 | −67.6 (3) | C9—C10—C11—Ti1 | 175.4 (3) |
C23—Ti1—C19—C18 | 179.7 (3) | C9—C10—C11—N11 | 2.7 (9) |
C23—Ti1—C19—C20 | −65.0 (3) | Ti1—C16—C17—C18 | −66.5 (3) |
C24—Ti1—C19—C18 | 150.3 (3) | C20—C16—C17—Ti1 | 66.0 (3) |
C24—Ti1—C19—C20 | −94.4 (3) | C20—C16—C17—C18 | −0.5 (4) |
C25—Ti1—C19—C18 | 124.6 (3) | Ti1—C16—C20—C19 | 66.0 (3) |
C25—Ti1—C19—C20 | −120.1 (3) | C17—C16—C20—Ti1 | −66.1 (3) |
N11—Ti1—C20—C16 | −32.2 (3) | C17—C16—C20—C19 | −0.1 (5) |
N11—Ti1—C20—C19 | −147.0 (2) | Ti1—C17—C18—C19 | −64.4 (3) |
C2—Ti1—C20—C16 | 94.5 (3) | C16—C17—C18—Ti1 | 65.3 (3) |
C2—Ti1—C20—C19 | −20.4 (3) | C16—C17—C18—C19 | 1.0 (4) |
C11—Ti1—C20—C16 | −3.5 (3) | Ti1—C18—C19—C20 | −65.2 (3) |
C11—Ti1—C20—C19 | −118.3 (3) | C17—C18—C19—Ti1 | 64.2 (3) |
C16—Ti1—C20—C19 | −114.8 (4) | C17—C18—C19—C20 | −1.0 (4) |
C17—Ti1—C20—C16 | 37.4 (2) | Ti1—C19—C20—C16 | −65.4 (3) |
C17—Ti1—C20—C19 | −77.4 (3) | C18—C19—C20—Ti1 | 66.1 (3) |
C18—Ti1—C20—C16 | 78.1 (3) | C18—C19—C20—C16 | 0.7 (5) |
C18—Ti1—C20—C19 | −36.7 (3) | Ti1—C21—C22—C23 | −64.2 (4) |
C19—Ti1—C20—C16 | 114.8 (4) | C25—C21—C22—Ti1 | 65.6 (4) |
C21—Ti1—C20—C16 | −141.8 (3) | C25—C21—C22—C23 | 1.3 (6) |
C21—Ti1—C20—C19 | 103.4 (3) | Ti1—C21—C25—C24 | 65.5 (3) |
C22—Ti1—C20—C16 | −115.6 (3) | C22—C21—C25—Ti1 | −66.3 (4) |
C22—Ti1—C20—C19 | 129.6 (3) | C22—C21—C25—C24 | −0.8 (6) |
C23—Ti1—C20—C16 | −131.0 (3) | Ti1—C22—C23—C24 | −66.6 (4) |
C23—Ti1—C20—C19 | 114.2 (3) | C21—C22—C23—Ti1 | 65.3 (4) |
C24—Ti1—C20—C16 | −164.1 (3) | C21—C22—C23—C24 | −1.4 (6) |
C24—Ti1—C20—C19 | 81.1 (3) | Ti1—C23—C24—C25 | −66.6 (4) |
C25—Ti1—C20—C16 | −175.0 (3) | C22—C23—C24—Ti1 | 67.5 (4) |
C25—Ti1—C20—C19 | 70.2 (3) | C22—C23—C24—C25 | 0.9 (6) |
N11—Ti1—C21—C22 | −66.4 (3) | Ti1—C24—C25—C21 | −66.2 (3) |
N11—Ti1—C21—C25 | 179.0 (3) | C23—C24—C25—Ti1 | 66.1 (4) |
C2—Ti1—C21—C22 | −171.0 (3) | C23—C24—C25—C21 | 0.0 (6) |
Symmetry codes: (i) −x+1, −y, −z; (ii) −x+1, y+1/2, −z+1/2; (iii) x, −y+3/2, z+1/2; (iv) −x, y−1/2, −z+1/2; (v) x, −y+1/2, z+1/2; (vi) −x+1, y−1/2, −z+1/2; (vii) x, −y+1/2, z−1/2; (viii) x, −y+3/2, z−1/2; (ix) −x, y+1/2, −z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C4—H4···Cg4vi | 0.93 | 2.98 | 3.768 (5) | 143 |
Symmetry code: (vi) −x+1, y−1/2, −z+1/2. |
Tetrahedral geometry of Ti1 (angles in °). Cg1 represents the
geometrical centre of the Cp ring C16–C20; Cg2 represents the
geometrical centre of the Cp ring C21–C25; Cg3 represents the
mid-point of the N═C bond. topC2—Ti1—Cg1 | 103.22 (10) |
C2—Ti1—Cg2 | 101.46 (11) |
C2—Ti1—Cg3 | 88.24 (11) |
Cg1—Ti1—Cg2 | 133.16 (9) |
Cg1—Ti1—Cg3 | 110.35 (9) |
Cg2—Ti1—Cg3 | 109.60 (10) |