Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805015850/cv6506sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805015850/cv6506Isup2.hkl |
CCDC reference: 277230
Data collection: X-AREA (Stoe & Cie, 2003); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Ti(C32H16N8)(C13H10N2O)] | F(000) = 1584 |
Mr = 770.66 | Dx = 1.49 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 10560 reflections |
a = 11.8342 (10) Å | θ = 1.6–16° |
b = 26.0933 (19) Å | µ = 0.31 mm−1 |
c = 12.4701 (11) Å | T = 193 K |
β = 116.845 (6)° | Prism, black |
V = 3435.7 (5) Å3 | 0.3 × 0.12 × 0.08 mm |
Z = 4 |
Stoe IPDS-2 diffractometer | 3564 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.072 |
ω scans | θmax = 26.3°, θmin = 1.6° |
Absorption correction: multi-scan (Blessing, 1995) | h = −14→14 |
Tmin = 0.923, Tmax = 0.962 | k = −32→32 |
25798 measured reflections | l = −15→15 |
6900 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.042 | H-atom parameters constrained |
wR(F2) = 0.091 | w = 1/[σ2(Fo2) + (0.0405P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.80 | (Δ/σ)max < 0.001 |
6900 reflections | Δρmax = 0.25 e Å−3 |
515 parameters | Δρmin = −0.34 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00083 (16) |
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. |
x | y | z | Uiso*/Ueq | ||
C2 | −0.2646 (2) | 0.08878 (11) | −0.1973 (2) | 0.0417 (7) | |
C3 | −0.3900 (3) | 0.06647 (11) | −0.2455 (2) | 0.0436 (7) | |
C4 | −0.5019 (3) | 0.07827 (12) | −0.3462 (3) | 0.0484 (7) | |
H4 | −0.5048 | 0.1042 | −0.4008 | 0.058* | |
C5 | −0.6086 (3) | 0.05102 (12) | −0.3642 (3) | 0.0510 (7) | |
H5 | −0.6864 | 0.0581 | −0.4329 | 0.061* | |
C6 | −0.6048 (3) | 0.01345 (12) | −0.2839 (3) | 0.0522 (8) | |
H6 | −0.68 | −0.0048 | −0.2992 | 0.063* | |
C7 | −0.4941 (3) | 0.00188 (11) | −0.1817 (3) | 0.0483 (7) | |
H7 | −0.4918 | −0.0236 | −0.1263 | 0.058* | |
C8 | −0.3867 (2) | 0.02932 (11) | −0.1643 (2) | 0.0425 (7) | |
C9 | −0.2594 (3) | 0.03057 (11) | −0.0653 (3) | 0.0421 (7) | |
C11 | −0.1117 (3) | 0.00527 (11) | 0.1260 (2) | 0.0425 (7) | |
C13 | 0.0889 (3) | 0.02535 (11) | 0.2470 (3) | 0.0435 (7) | |
C14 | 0.0521 (3) | −0.01314 (11) | 0.3088 (3) | 0.0437 (7) | |
C15 | 0.1166 (3) | −0.03543 (11) | 0.4207 (3) | 0.0497 (7) | |
H15 | 0.2022 | −0.0267 | 0.4724 | 0.06* | |
C16 | 0.0523 (3) | −0.07074 (12) | 0.4545 (3) | 0.0541 (8) | |
H16 | 0.0937 | −0.086 | 0.5319 | 0.065* | |
C17 | −0.0726 (3) | −0.08470 (12) | 0.3775 (3) | 0.0548 (8) | |
H17 | −0.1142 | −0.1096 | 0.4026 | 0.066* | |
C18 | −0.1358 (3) | −0.06266 (11) | 0.2657 (3) | 0.0497 (7) | |
H18 | −0.2203 | −0.0722 | 0.2129 | 0.06* | |
C19 | −0.0728 (3) | −0.02622 (11) | 0.2323 (3) | 0.0423 (7) | |
C21 | 0.2405 (2) | 0.07591 (11) | 0.2281 (2) | 0.0405 (7) | |
C23 | 0.2404 (2) | 0.12946 (11) | 0.0894 (2) | 0.0396 (6) | |
C24 | 0.3699 (2) | 0.12712 (11) | 0.1848 (2) | 0.0430 (7) | |
C25 | 0.4791 (3) | 0.15248 (12) | 0.2004 (3) | 0.0478 (7) | |
H25 | 0.4795 | 0.1754 | 0.1413 | 0.057* | |
C26 | 0.5883 (3) | 0.14296 (12) | 0.3065 (3) | 0.0528 (8) | |
H26 | 0.6648 | 0.1598 | 0.3204 | 0.063* | |
C27 | 0.5876 (3) | 0.10918 (12) | 0.3927 (3) | 0.0496 (7) | |
H27 | 0.6634 | 0.1039 | 0.4647 | 0.059* | |
C28 | 0.4791 (3) | 0.08329 (11) | 0.3757 (3) | 0.0466 (7) | |
H28 | 0.4794 | 0.0595 | 0.4336 | 0.056* | |
C29 | 0.3694 (2) | 0.09328 (11) | 0.2708 (2) | 0.0415 (7) | |
C31 | 0.0884 (2) | 0.15994 (11) | −0.0943 (2) | 0.0424 (7) | |
C33 | −0.1167 (3) | 0.14364 (11) | −0.2112 (2) | 0.0429 (7) | |
C34 | −0.0742 (3) | 0.17591 (11) | −0.2801 (2) | 0.0425 (7) | |
C35 | −0.1347 (3) | 0.19353 (12) | −0.3986 (3) | 0.0514 (8) | |
H35 | −0.2224 | 0.1876 | −0.448 | 0.062* | |
C36 | −0.0620 (3) | 0.21998 (12) | −0.4411 (3) | 0.0544 (8) | |
H36 | −0.1002 | 0.2309 | −0.5225 | 0.065* | |
C37 | 0.0648 (3) | 0.23111 (12) | −0.3689 (3) | 0.0508 (8) | |
H37 | 0.1112 | 0.25 | −0.401 | 0.061* | |
C38 | 0.1244 (3) | 0.21490 (11) | −0.2504 (3) | 0.0468 (7) | |
H38 | 0.2107 | 0.2229 | −0.2 | 0.056* | |
C39 | 0.0536 (3) | 0.18650 (11) | −0.2075 (2) | 0.0412 (7) | |
C41 | −0.1016 (2) | 0.17239 (11) | 0.1610 (2) | 0.0406 (7) | |
C43 | 0.1292 (2) | 0.17887 (10) | 0.2802 (2) | 0.0389 (6) | |
C44 | 0.2192 (3) | 0.20765 (11) | 0.2653 (3) | 0.0437 (7) | |
H44 | 0.2043 | 0.2183 | 0.1872 | 0.052* | |
C45 | 0.3313 (3) | 0.22103 (12) | 0.3642 (3) | 0.0492 (7) | |
H45 | 0.3938 | 0.2399 | 0.353 | 0.059* | |
C46 | 0.3531 (3) | 0.20716 (12) | 0.4790 (3) | 0.0517 (8) | |
H46 | 0.4301 | 0.2161 | 0.5465 | 0.062* | |
C47 | 0.2611 (3) | 0.18017 (12) | 0.4936 (3) | 0.0540 (8) | |
H47 | 0.2741 | 0.1713 | 0.5722 | 0.065* | |
C48 | 0.1496 (3) | 0.16566 (12) | 0.3951 (2) | 0.0484 (7) | |
H48 | 0.0874 | 0.1467 | 0.4066 | 0.058* | |
C50 | −0.3102 (2) | 0.14632 (10) | 0.0020 (2) | 0.0373 (6) | |
C51 | −0.3844 (2) | 0.11166 (12) | 0.0261 (2) | 0.0441 (7) | |
H51 | −0.3463 | 0.0868 | 0.0878 | 0.053* | |
C52 | −0.5153 (3) | 0.11366 (12) | −0.0409 (3) | 0.0477 (7) | |
H52 | −0.5668 | 0.0895 | −0.0264 | 0.057* | |
C53 | −0.5705 (3) | 0.15030 (11) | −0.1278 (3) | 0.0480 (7) | |
H53 | −0.66 | 0.1511 | −0.1737 | 0.058* | |
C54 | −0.4980 (3) | 0.18556 (11) | −0.1490 (3) | 0.0486 (7) | |
H54 | −0.5369 | 0.2115 | −0.2079 | 0.058* | |
C55 | −0.3666 (3) | 0.18351 (11) | −0.0840 (3) | 0.0448 (7) | |
H55 | −0.3158 | 0.2079 | −0.0992 | 0.054* | |
N1 | −0.1871 (2) | 0.06698 (8) | −0.08677 (19) | 0.0398 (5) | |
N10 | −0.2257 (2) | 0.00180 (9) | 0.0323 (2) | 0.0451 (6) | |
N12 | −0.0137 (2) | 0.03771 (9) | 0.1383 (2) | 0.0420 (6) | |
N20 | 0.2059 (2) | 0.04332 (9) | 0.2894 (2) | 0.0427 (6) | |
N22 | 0.16339 (19) | 0.09827 (9) | 0.11829 (19) | 0.0395 (5) | |
N30 | 0.2058 (2) | 0.15854 (9) | −0.0075 (2) | 0.0439 (6) | |
N32 | −0.0175 (2) | 0.13546 (9) | −0.09667 (19) | 0.0414 (5) | |
N40 | −0.2320 (2) | 0.12399 (9) | −0.2549 (2) | 0.0443 (6) | |
N42 | 0.01951 (19) | 0.16056 (9) | 0.17731 (19) | 0.0400 (5) | |
N49 | −0.17500 (19) | 0.14208 (8) | 0.06171 (19) | 0.0394 (5) | |
Ti1 | −0.03397 (4) | 0.10668 (2) | 0.04952 (4) | 0.03871 (14) | |
O41 | −0.13570 (18) | 0.20112 (8) | 0.21765 (18) | 0.0568 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C2 | 0.0390 (15) | 0.0464 (17) | 0.0361 (16) | 0.0044 (13) | 0.0138 (13) | −0.0040 (13) |
C3 | 0.0411 (16) | 0.0485 (18) | 0.0366 (16) | 0.0030 (14) | 0.0134 (14) | −0.0090 (14) |
C4 | 0.0423 (16) | 0.0566 (19) | 0.0381 (17) | 0.0024 (14) | 0.0109 (14) | −0.0043 (15) |
C5 | 0.0393 (16) | 0.058 (2) | 0.0446 (18) | −0.0005 (15) | 0.0090 (14) | −0.0052 (16) |
C6 | 0.0418 (17) | 0.0516 (19) | 0.055 (2) | −0.0042 (15) | 0.0145 (16) | −0.0114 (16) |
C7 | 0.0429 (17) | 0.0455 (19) | 0.0486 (18) | −0.0017 (14) | 0.0137 (15) | −0.0050 (15) |
C8 | 0.0360 (15) | 0.0451 (18) | 0.0402 (16) | 0.0017 (13) | 0.0119 (13) | −0.0076 (14) |
C9 | 0.0389 (15) | 0.0429 (17) | 0.0412 (17) | 0.0019 (13) | 0.0150 (14) | −0.0058 (14) |
C11 | 0.0375 (15) | 0.0433 (17) | 0.0416 (17) | 0.0013 (13) | 0.0133 (14) | −0.0033 (14) |
C13 | 0.0367 (15) | 0.0439 (17) | 0.0432 (17) | 0.0031 (13) | 0.0122 (14) | −0.0021 (14) |
C14 | 0.0416 (16) | 0.0414 (17) | 0.0432 (17) | 0.0032 (14) | 0.0147 (14) | 0.0017 (14) |
C15 | 0.0432 (17) | 0.0467 (18) | 0.0472 (18) | 0.0014 (14) | 0.0097 (15) | 0.0032 (15) |
C16 | 0.056 (2) | 0.0492 (18) | 0.0478 (18) | 0.0008 (16) | 0.0155 (17) | 0.0057 (16) |
C17 | 0.058 (2) | 0.0435 (18) | 0.062 (2) | −0.0041 (15) | 0.0255 (18) | 0.0056 (16) |
C18 | 0.0443 (17) | 0.0452 (18) | 0.0522 (19) | −0.0033 (14) | 0.0152 (15) | 0.0003 (15) |
C19 | 0.0382 (15) | 0.0386 (17) | 0.0445 (17) | 0.0033 (13) | 0.0138 (14) | 0.0000 (14) |
C21 | 0.0370 (15) | 0.0460 (17) | 0.0370 (16) | 0.0049 (13) | 0.0155 (14) | −0.0008 (14) |
C23 | 0.0343 (14) | 0.0457 (17) | 0.0395 (16) | 0.0033 (13) | 0.0172 (13) | −0.0047 (14) |
C24 | 0.0340 (14) | 0.0537 (18) | 0.0382 (16) | 0.0020 (13) | 0.0136 (13) | −0.0042 (14) |
C25 | 0.0383 (16) | 0.059 (2) | 0.0448 (17) | −0.0008 (14) | 0.0176 (14) | −0.0037 (15) |
C26 | 0.0352 (16) | 0.063 (2) | 0.0515 (19) | −0.0027 (15) | 0.0121 (15) | −0.0074 (17) |
C27 | 0.0364 (15) | 0.0546 (18) | 0.0474 (17) | 0.0009 (15) | 0.0099 (13) | −0.0039 (17) |
C28 | 0.0422 (16) | 0.0505 (18) | 0.0424 (17) | 0.0064 (14) | 0.0150 (14) | −0.0017 (14) |
C29 | 0.0350 (14) | 0.0488 (18) | 0.0369 (16) | 0.0025 (13) | 0.0128 (13) | −0.0037 (14) |
C31 | 0.0365 (15) | 0.0511 (18) | 0.0379 (16) | 0.0028 (13) | 0.0152 (14) | −0.0029 (14) |
C33 | 0.0377 (15) | 0.0517 (18) | 0.0356 (16) | 0.0033 (14) | 0.0134 (13) | −0.0015 (14) |
C34 | 0.0427 (16) | 0.0475 (18) | 0.0357 (15) | 0.0045 (14) | 0.0163 (14) | −0.0008 (13) |
C35 | 0.0475 (17) | 0.057 (2) | 0.0413 (17) | 0.0042 (15) | 0.0123 (15) | 0.0040 (16) |
C36 | 0.061 (2) | 0.056 (2) | 0.0434 (17) | 0.0032 (16) | 0.0207 (16) | 0.0112 (16) |
C37 | 0.0495 (18) | 0.0523 (19) | 0.0521 (19) | 0.0070 (15) | 0.0241 (16) | 0.0082 (16) |
C38 | 0.0418 (16) | 0.0476 (18) | 0.0487 (18) | 0.0067 (14) | 0.0183 (15) | 0.0016 (15) |
C39 | 0.0403 (15) | 0.0480 (17) | 0.0352 (15) | 0.0059 (13) | 0.0170 (13) | 0.0001 (14) |
C41 | 0.0388 (15) | 0.0442 (17) | 0.0381 (16) | 0.0016 (13) | 0.0167 (13) | −0.0007 (14) |
C43 | 0.0370 (15) | 0.0403 (16) | 0.0377 (16) | 0.0002 (13) | 0.0154 (13) | −0.0056 (13) |
C44 | 0.0432 (16) | 0.0463 (17) | 0.0382 (16) | −0.0004 (14) | 0.0152 (14) | −0.0036 (14) |
C45 | 0.0428 (16) | 0.0478 (19) | 0.057 (2) | −0.0050 (14) | 0.0227 (16) | −0.0070 (15) |
C46 | 0.0411 (16) | 0.056 (2) | 0.0482 (19) | 0.0025 (15) | 0.0114 (15) | −0.0066 (16) |
C47 | 0.0531 (19) | 0.064 (2) | 0.0377 (17) | 0.0008 (16) | 0.0140 (15) | 0.0008 (15) |
C48 | 0.0456 (17) | 0.0582 (19) | 0.0386 (16) | −0.0073 (15) | 0.0165 (14) | 0.0024 (15) |
C50 | 0.0331 (14) | 0.0405 (16) | 0.0341 (15) | 0.0047 (12) | 0.0115 (12) | −0.0030 (13) |
C51 | 0.0401 (15) | 0.0485 (17) | 0.0444 (16) | 0.0065 (14) | 0.0197 (13) | 0.0073 (15) |
C52 | 0.0390 (15) | 0.0527 (19) | 0.0527 (18) | −0.0016 (14) | 0.0217 (14) | 0.0015 (16) |
C53 | 0.0387 (16) | 0.0502 (19) | 0.0482 (18) | 0.0045 (14) | 0.0136 (14) | −0.0039 (15) |
C54 | 0.0463 (17) | 0.0422 (18) | 0.0472 (18) | 0.0052 (14) | 0.0121 (15) | 0.0062 (14) |
C55 | 0.0425 (16) | 0.0419 (17) | 0.0460 (17) | −0.0022 (14) | 0.0165 (14) | 0.0009 (14) |
N1 | 0.0356 (12) | 0.0441 (14) | 0.0353 (13) | 0.0039 (11) | 0.0121 (11) | −0.0011 (11) |
N10 | 0.0413 (13) | 0.0430 (14) | 0.0432 (14) | 0.0006 (11) | 0.0120 (12) | −0.0026 (12) |
N12 | 0.0351 (12) | 0.0458 (14) | 0.0383 (13) | 0.0008 (11) | 0.0106 (11) | −0.0020 (11) |
N20 | 0.0358 (13) | 0.0451 (14) | 0.0414 (14) | 0.0027 (11) | 0.0125 (11) | −0.0011 (12) |
N22 | 0.0353 (11) | 0.0446 (14) | 0.0349 (12) | 0.0035 (11) | 0.0125 (10) | −0.0023 (11) |
N30 | 0.0375 (13) | 0.0547 (15) | 0.0372 (13) | 0.0027 (11) | 0.0150 (11) | −0.0005 (12) |
N32 | 0.0351 (12) | 0.0501 (14) | 0.0352 (13) | 0.0019 (11) | 0.0124 (10) | −0.0038 (11) |
N40 | 0.0392 (13) | 0.0541 (16) | 0.0356 (13) | −0.0003 (11) | 0.0132 (11) | −0.0045 (12) |
N42 | 0.0340 (12) | 0.0475 (14) | 0.0365 (13) | 0.0007 (11) | 0.0142 (11) | −0.0012 (11) |
N49 | 0.0335 (12) | 0.0432 (14) | 0.0359 (13) | −0.0026 (10) | 0.0107 (10) | −0.0064 (11) |
Ti1 | 0.0338 (2) | 0.0449 (3) | 0.0341 (3) | 0.0022 (2) | 0.0124 (2) | −0.0030 (3) |
O41 | 0.0449 (12) | 0.0661 (14) | 0.0578 (13) | −0.0006 (10) | 0.0217 (11) | −0.0241 (12) |
C2—N40 | 1.327 (3) | C31—N32 | 1.395 (3) |
C2—N1 | 1.386 (3) | C31—C39 | 1.456 (4) |
C2—C3 | 1.448 (4) | C33—N40 | 1.323 (3) |
C3—C4 | 1.387 (4) | C33—N32 | 1.395 (3) |
C3—C8 | 1.389 (4) | C33—C34 | 1.446 (4) |
C4—C5 | 1.377 (4) | C34—C39 | 1.395 (4) |
C4—H4 | 0.95 | C34—C35 | 1.397 (4) |
C5—C6 | 1.387 (4) | C35—C36 | 1.382 (4) |
C5—H5 | 0.95 | C35—H35 | 0.95 |
C6—C7 | 1.387 (4) | C36—C37 | 1.389 (4) |
C6—H6 | 0.95 | C36—H36 | 0.95 |
C7—C8 | 1.387 (4) | C37—C38 | 1.385 (4) |
C7—H7 | 0.95 | C37—H37 | 0.95 |
C8—C9 | 1.454 (4) | C38—C39 | 1.393 (4) |
C9—N10 | 1.328 (3) | C38—H38 | 0.95 |
C9—N1 | 1.384 (3) | C41—O41 | 1.217 (3) |
C11—N10 | 1.331 (3) | C41—N42 | 1.389 (3) |
C11—N12 | 1.387 (3) | C41—N49 | 1.393 (3) |
C11—C19 | 1.446 (4) | C41—Ti1 | 2.553 (3) |
C13—N20 | 1.325 (3) | C43—C44 | 1.383 (4) |
C13—N12 | 1.389 (3) | C43—C48 | 1.385 (4) |
C13—C14 | 1.448 (4) | C43—N42 | 1.434 (3) |
C14—C15 | 1.381 (4) | C44—C45 | 1.388 (4) |
C14—C19 | 1.391 (4) | C44—H44 | 0.95 |
C15—C16 | 1.377 (4) | C45—C46 | 1.382 (4) |
C15—H15 | 0.95 | C45—H45 | 0.95 |
C16—C17 | 1.399 (4) | C46—C47 | 1.376 (4) |
C16—H16 | 0.95 | C46—H46 | 0.95 |
C17—C18 | 1.375 (4) | C47—C48 | 1.388 (4) |
C17—H17 | 0.95 | C47—H47 | 0.95 |
C18—C19 | 1.383 (4) | C48—H48 | 0.95 |
C18—H18 | 0.95 | C50—C55 | 1.375 (4) |
C21—N20 | 1.326 (3) | C50—C51 | 1.385 (4) |
C21—N22 | 1.385 (3) | C50—N49 | 1.432 (3) |
C21—C29 | 1.443 (4) | C51—C52 | 1.390 (4) |
C23—N30 | 1.326 (3) | C51—H51 | 0.95 |
C23—N22 | 1.385 (3) | C52—C53 | 1.370 (4) |
C23—C24 | 1.456 (4) | C52—H52 | 0.95 |
C24—C25 | 1.385 (4) | C53—C54 | 1.363 (4) |
C24—C29 | 1.391 (4) | C53—H53 | 0.95 |
C25—C26 | 1.392 (4) | C54—C55 | 1.392 (4) |
C25—H25 | 0.95 | C54—H54 | 0.95 |
C26—C27 | 1.393 (4) | C55—H55 | 0.95 |
C26—H26 | 0.95 | N1—Ti1 | 2.113 (2) |
C27—C28 | 1.380 (4) | N12—Ti1 | 2.069 (2) |
C27—H27 | 0.95 | N22—Ti1 | 2.105 (2) |
C28—C29 | 1.390 (4) | N32—Ti1 | 2.060 (2) |
C28—H28 | 0.95 | N42—Ti1 | 2.001 (2) |
C31—N30 | 1.320 (3) | N49—Ti1 | 1.972 (2) |
N40—C2—N1 | 126.8 (2) | C37—C38—H38 | 121.1 |
N40—C2—C3 | 123.2 (3) | C39—C38—H38 | 121.1 |
N1—C2—C3 | 110.0 (2) | C38—C39—C34 | 121.4 (3) |
C4—C3—C8 | 121.1 (3) | C38—C39—C31 | 132.0 (3) |
C4—C3—C2 | 131.8 (3) | C34—C39—C31 | 106.5 (2) |
C8—C3—C2 | 106.9 (2) | O41—C41—N42 | 130.0 (3) |
C5—C4—C3 | 117.6 (3) | O41—C41—N49 | 129.0 (2) |
C5—C4—H4 | 121.2 | N42—C41—N49 | 101.1 (2) |
C3—C4—H4 | 121.2 | O41—C41—Ti1 | 175.8 (2) |
C4—C5—C6 | 121.3 (3) | N42—C41—Ti1 | 51.23 (13) |
C4—C5—H5 | 119.4 | N49—C41—Ti1 | 50.05 (12) |
C6—C5—H5 | 119.4 | C44—C43—C48 | 119.3 (3) |
C7—C6—C5 | 121.7 (3) | C44—C43—N42 | 120.1 (2) |
C7—C6—H6 | 119.1 | C48—C43—N42 | 120.5 (2) |
C5—C6—H6 | 119.1 | C43—C44—C45 | 120.1 (3) |
C6—C7—C8 | 116.7 (3) | C43—C44—H44 | 119.9 |
C6—C7—H7 | 121.6 | C45—C44—H44 | 119.9 |
C8—C7—H7 | 121.6 | C46—C45—C44 | 120.7 (3) |
C7—C8—C3 | 121.6 (3) | C46—C45—H45 | 119.6 |
C7—C8—C9 | 131.9 (3) | C44—C45—H45 | 119.6 |
C3—C8—C9 | 106.3 (2) | C47—C46—C45 | 118.8 (3) |
N10—C9—N1 | 127.5 (2) | C47—C46—H46 | 120.6 |
N10—C9—C8 | 122.2 (3) | C45—C46—H46 | 120.6 |
N1—C9—C8 | 110.2 (2) | C46—C47—C48 | 121.0 (3) |
N10—C11—N12 | 127.1 (3) | C46—C47—H47 | 119.5 |
N10—C11—C19 | 122.9 (3) | C48—C47—H47 | 119.5 |
N12—C11—C19 | 110.0 (2) | C43—C48—C47 | 119.9 (3) |
N20—C13—N12 | 127.1 (3) | C43—C48—H48 | 120 |
N20—C13—C14 | 123.0 (3) | C47—C48—H48 | 120 |
N12—C13—C14 | 109.9 (2) | C55—C50—C51 | 119.9 (2) |
C15—C14—C19 | 121.4 (3) | C55—C50—N49 | 119.7 (2) |
C15—C14—C13 | 131.9 (3) | C51—C50—N49 | 120.4 (2) |
C19—C14—C13 | 106.7 (2) | C50—C51—C52 | 119.3 (3) |
C16—C15—C14 | 117.5 (3) | C50—C51—H51 | 120.4 |
C16—C15—H15 | 121.3 | C52—C51—H51 | 120.4 |
C14—C15—H15 | 121.3 | C53—C52—C51 | 120.4 (3) |
C15—C16—C17 | 121.5 (3) | C53—C52—H52 | 119.8 |
C15—C16—H16 | 119.3 | C51—C52—H52 | 119.8 |
C17—C16—H16 | 119.3 | C54—C53—C52 | 120.5 (3) |
C18—C17—C16 | 120.6 (3) | C54—C53—H53 | 119.7 |
C18—C17—H17 | 119.7 | C52—C53—H53 | 119.7 |
C16—C17—H17 | 119.7 | C53—C54—C55 | 119.8 (3) |
C17—C18—C19 | 118.2 (3) | C53—C54—H54 | 120.1 |
C17—C18—H18 | 120.9 | C55—C54—H54 | 120.1 |
C19—C18—H18 | 120.9 | C50—C55—C54 | 120.1 (3) |
C18—C19—C14 | 120.8 (3) | C50—C55—H55 | 119.9 |
C18—C19—C11 | 132.4 (3) | C54—C55—H55 | 119.9 |
C14—C19—C11 | 106.8 (2) | C9—N1—C2 | 106.5 (2) |
N20—C21—N22 | 127.1 (2) | C9—N1—Ti1 | 124.19 (18) |
N20—C21—C29 | 122.6 (3) | C2—N1—Ti1 | 122.73 (18) |
N22—C21—C29 | 110.3 (2) | C9—N10—C11 | 122.2 (2) |
N30—C23—N22 | 127.2 (2) | C11—N12—C13 | 106.5 (2) |
N30—C23—C24 | 123.1 (2) | C11—N12—Ti1 | 125.65 (18) |
N22—C23—C24 | 109.7 (2) | C13—N12—Ti1 | 124.26 (18) |
C25—C24—C29 | 121.6 (3) | C13—N20—C21 | 122.4 (2) |
C25—C24—C23 | 131.7 (3) | C21—N22—C23 | 106.7 (2) |
C29—C24—C23 | 106.7 (2) | C21—N22—Ti1 | 124.14 (16) |
C24—C25—C26 | 117.0 (3) | C23—N22—Ti1 | 124.91 (18) |
C24—C25—H25 | 121.5 | C31—N30—C23 | 122.7 (2) |
C26—C25—H25 | 121.5 | C33—N32—C31 | 106.5 (2) |
C25—C26—C27 | 121.4 (3) | C33—N32—Ti1 | 126.11 (17) |
C25—C26—H26 | 119.3 | C31—N32—Ti1 | 126.20 (18) |
C27—C26—H26 | 119.3 | C33—N40—C2 | 122.9 (2) |
C28—C27—C26 | 121.4 (3) | C41—N42—C43 | 121.0 (2) |
C28—C27—H27 | 119.3 | C41—N42—Ti1 | 96.02 (16) |
C26—C27—H27 | 119.3 | C43—N42—Ti1 | 141.22 (17) |
C27—C28—C29 | 117.5 (3) | C41—N49—C50 | 121.3 (2) |
C27—C28—H28 | 121.3 | C41—N49—Ti1 | 97.17 (16) |
C29—C28—H28 | 121.3 | C50—N49—Ti1 | 141.41 (17) |
C28—C29—C24 | 121.2 (3) | N49—Ti1—N42 | 65.42 (8) |
C28—C29—C21 | 132.1 (3) | N49—Ti1—N32 | 108.59 (9) |
C24—C29—C21 | 106.7 (2) | N42—Ti1—N32 | 109.04 (9) |
N30—C31—N32 | 127.4 (3) | N49—Ti1—N12 | 105.29 (9) |
N30—C31—C39 | 122.7 (2) | N42—Ti1—N12 | 105.45 (9) |
N32—C31—C39 | 109.8 (2) | N32—Ti1—N12 | 139.10 (9) |
N40—C33—N32 | 126.7 (2) | N49—Ti1—N22 | 147.07 (9) |
N40—C33—C34 | 123.4 (2) | N42—Ti1—N22 | 81.67 (8) |
N32—C33—C34 | 109.9 (2) | N32—Ti1—N22 | 82.40 (8) |
C39—C34—C35 | 120.5 (3) | N12—Ti1—N22 | 81.50 (9) |
C39—C34—C33 | 107.2 (2) | N49—Ti1—N1 | 81.00 (8) |
C35—C34—C33 | 132.1 (3) | N42—Ti1—N1 | 146.41 (8) |
C36—C35—C34 | 117.4 (3) | N32—Ti1—N1 | 81.73 (9) |
C36—C35—H35 | 121.3 | N12—Ti1—N1 | 81.60 (9) |
C34—C35—H35 | 121.3 | N22—Ti1—N1 | 131.86 (8) |
C35—C36—C37 | 122.3 (3) | N49—Ti1—C41 | 32.78 (8) |
C35—C36—H36 | 118.9 | N42—Ti1—C41 | 32.75 (8) |
C37—C36—H36 | 118.9 | N32—Ti1—C41 | 114.52 (9) |
C38—C37—C36 | 120.5 (3) | N12—Ti1—C41 | 106.38 (9) |
C38—C37—H37 | 119.7 | N22—Ti1—C41 | 114.30 (8) |
C36—C37—H37 | 119.7 | N1—Ti1—C41 | 113.66 (8) |
C37—C38—C39 | 117.8 (3) | ||
N40—C2—C3—C4 | −7.9 (5) | N30—C23—N22—Ti1 | −21.9 (4) |
N1—C2—C3—C4 | 173.6 (3) | C24—C23—N22—Ti1 | 156.75 (17) |
N40—C2—C3—C8 | 176.5 (2) | N32—C31—N30—C23 | 4.8 (4) |
N1—C2—C3—C8 | −2.0 (3) | C39—C31—N30—C23 | −171.7 (2) |
C8—C3—C4—C5 | −1.5 (4) | N22—C23—N30—C31 | −2.4 (4) |
C2—C3—C4—C5 | −176.6 (3) | C24—C23—N30—C31 | 179.1 (3) |
C3—C4—C5—C6 | 0.6 (4) | N40—C33—N32—C31 | 174.8 (3) |
C4—C5—C6—C7 | 0.5 (5) | C34—C33—N32—C31 | −2.9 (3) |
C5—C6—C7—C8 | −0.7 (4) | N40—C33—N32—Ti1 | −17.1 (4) |
C6—C7—C8—C3 | −0.2 (4) | C34—C33—N32—Ti1 | 165.30 (17) |
C6—C7—C8—C9 | 174.4 (3) | N30—C31—N32—C33 | −173.7 (3) |
C4—C3—C8—C7 | 1.3 (4) | C39—C31—N32—C33 | 3.2 (3) |
C2—C3—C8—C7 | 177.4 (2) | N30—C31—N32—Ti1 | 18.1 (4) |
C4—C3—C8—C9 | −174.5 (3) | C39—C31—N32—Ti1 | −164.98 (17) |
C2—C3—C8—C9 | 1.7 (3) | N32—C33—N40—C2 | −7.2 (4) |
C7—C8—C9—N10 | 0.6 (5) | C34—C33—N40—C2 | 170.2 (3) |
C3—C8—C9—N10 | 175.8 (2) | N1—C2—N40—C33 | −0.7 (4) |
C7—C8—C9—N1 | −176.0 (3) | C3—C2—N40—C33 | −178.9 (3) |
C3—C8—C9—N1 | −0.9 (3) | O41—C41—N42—C43 | 6.9 (5) |
N20—C13—C14—C15 | 6.8 (5) | N49—C41—N42—C43 | −172.7 (2) |
N12—C13—C14—C15 | −175.8 (3) | Ti1—C41—N42—C43 | −167.9 (3) |
N20—C13—C14—C19 | −173.9 (3) | O41—C41—N42—Ti1 | 174.8 (3) |
N12—C13—C14—C19 | 3.6 (3) | N49—C41—N42—Ti1 | −4.8 (2) |
C19—C14—C15—C16 | −0.8 (4) | C44—C43—N42—C41 | −123.4 (3) |
C13—C14—C15—C16 | 178.5 (3) | C48—C43—N42—C41 | 60.1 (4) |
C14—C15—C16—C17 | 1.7 (5) | C44—C43—N42—Ti1 | 76.0 (4) |
C15—C16—C17—C18 | −1.1 (5) | C48—C43—N42—Ti1 | −100.5 (3) |
C16—C17—C18—C19 | −0.5 (4) | O41—C41—N49—C50 | 8.1 (4) |
C17—C18—C19—C14 | 1.4 (4) | N42—C41—N49—C50 | −172.2 (2) |
C17—C18—C19—C11 | −177.1 (3) | Ti1—C41—N49—C50 | −177.1 (3) |
C15—C14—C19—C18 | −0.8 (4) | O41—C41—N49—Ti1 | −174.7 (3) |
C13—C14—C19—C18 | 179.7 (3) | N42—C41—N49—Ti1 | 4.9 (2) |
C15—C14—C19—C11 | 178.1 (3) | C55—C50—N49—C41 | 84.1 (3) |
C13—C14—C19—C11 | −1.4 (3) | C51—C50—N49—C41 | −99.1 (3) |
N10—C11—C19—C18 | −3.0 (5) | C55—C50—N49—Ti1 | −91.4 (3) |
N12—C11—C19—C18 | 177.5 (3) | C51—C50—N49—Ti1 | 85.5 (3) |
N10—C11—C19—C14 | 178.3 (3) | C41—N49—Ti1—N42 | −3.66 (15) |
N12—C11—C19—C14 | −1.2 (3) | C50—N49—Ti1—N42 | 172.4 (3) |
N30—C23—C24—C25 | 1.7 (5) | C41—N49—Ti1—N32 | −106.65 (16) |
N22—C23—C24—C25 | −177.0 (3) | C50—N49—Ti1—N32 | 69.4 (3) |
N30—C23—C24—C29 | 179.5 (2) | C41—N49—Ti1—N12 | 96.63 (16) |
N22—C23—C24—C29 | 0.8 (3) | C50—N49—Ti1—N12 | −87.3 (3) |
C29—C24—C25—C26 | −0.5 (4) | C41—N49—Ti1—N22 | −1.4 (3) |
C23—C24—C25—C26 | 177.1 (3) | C50—N49—Ti1—N22 | 174.7 (2) |
C24—C25—C26—C27 | 0.3 (4) | C41—N49—Ti1—N1 | 175.29 (17) |
C25—C26—C27—C28 | 0.9 (5) | C50—N49—Ti1—N1 | −8.6 (3) |
C26—C27—C28—C29 | −1.8 (4) | C50—N49—Ti1—C41 | 176.1 (4) |
C27—C28—C29—C24 | 1.6 (4) | C41—N42—Ti1—N49 | 3.67 (15) |
C27—C28—C29—C21 | −175.7 (3) | C43—N42—Ti1—N49 | 167.0 (3) |
C25—C24—C29—C28 | −0.5 (4) | C41—N42—Ti1—N32 | 105.96 (16) |
C23—C24—C29—C28 | −178.6 (2) | C43—N42—Ti1—N32 | −90.7 (3) |
C25—C24—C29—C21 | 177.5 (3) | C41—N42—Ti1—N12 | −96.37 (16) |
C23—C24—C29—C21 | −0.6 (3) | C43—N42—Ti1—N12 | 67.0 (3) |
N20—C21—C29—C28 | −1.8 (5) | C41—N42—Ti1—N22 | −175.10 (17) |
N22—C21—C29—C28 | 177.9 (3) | C43—N42—Ti1—N22 | −11.7 (3) |
N20—C21—C29—C24 | −179.4 (2) | C41—N42—Ti1—N1 | 1.8 (3) |
N22—C21—C29—C24 | 0.2 (3) | C43—N42—Ti1—N1 | 165.2 (2) |
N40—C33—C34—C39 | −176.3 (3) | C43—N42—Ti1—C41 | 163.4 (4) |
N32—C33—C34—C39 | 1.5 (3) | C33—N32—Ti1—N49 | −46.2 (2) |
N40—C33—C34—C35 | −0.2 (5) | C31—N32—Ti1—N49 | 119.7 (2) |
N32—C33—C34—C35 | 177.5 (3) | C33—N32—Ti1—N42 | −115.8 (2) |
C39—C34—C35—C36 | 2.2 (4) | C31—N32—Ti1—N42 | 50.1 (2) |
C33—C34—C35—C36 | −173.4 (3) | C33—N32—Ti1—N12 | 98.2 (2) |
C34—C35—C36—C37 | −2.9 (5) | C31—N32—Ti1—N12 | −95.9 (2) |
C35—C36—C37—C38 | 1.3 (5) | C33—N32—Ti1—N22 | 165.8 (2) |
C36—C37—C38—C39 | 1.2 (4) | C31—N32—Ti1—N22 | −28.3 (2) |
C37—C38—C39—C34 | −1.9 (4) | C33—N32—Ti1—N1 | 31.4 (2) |
C37—C38—C39—C31 | 173.4 (3) | C31—N32—Ti1—N1 | −162.7 (2) |
C35—C34—C39—C38 | 0.2 (4) | C33—N32—Ti1—C41 | −80.9 (2) |
C33—C34—C39—C38 | 176.8 (3) | C31—N32—Ti1—C41 | 85.0 (2) |
C35—C34—C39—C31 | −176.1 (3) | C11—N12—Ti1—N49 | 45.1 (2) |
C33—C34—C39—C31 | 0.5 (3) | C13—N12—Ti1—N49 | −110.8 (2) |
N30—C31—C39—C38 | −1.0 (5) | C11—N12—Ti1—N42 | 113.2 (2) |
N32—C31—C39—C38 | −178.1 (3) | C13—N12—Ti1—N42 | −42.6 (2) |
N30—C31—C39—C34 | 174.8 (3) | C11—N12—Ti1—N32 | −100.0 (2) |
N32—C31—C39—C34 | −2.3 (3) | C13—N12—Ti1—N32 | 104.1 (2) |
C48—C43—C44—C45 | 3.0 (4) | C11—N12—Ti1—N22 | −167.9 (2) |
N42—C43—C44—C45 | −173.5 (2) | C13—N12—Ti1—N22 | 36.3 (2) |
C43—C44—C45—C46 | −1.9 (4) | C11—N12—Ti1—N1 | −33.2 (2) |
C44—C45—C46—C47 | −0.5 (4) | C13—N12—Ti1—N1 | 171.0 (2) |
C45—C46—C47—C48 | 1.8 (5) | C11—N12—Ti1—C41 | 79.2 (2) |
C44—C43—C48—C47 | −1.7 (4) | C13—N12—Ti1—C41 | −76.7 (2) |
N42—C43—C48—C47 | 174.8 (3) | C21—N22—Ti1—N49 | 70.9 (3) |
C46—C47—C48—C43 | −0.7 (5) | C23—N22—Ti1—N49 | −82.7 (3) |
C55—C50—C51—C52 | 2.7 (4) | C21—N22—Ti1—N42 | 73.0 (2) |
N49—C50—C51—C52 | −174.1 (2) | C23—N22—Ti1—N42 | −80.7 (2) |
C50—C51—C52—C53 | −1.6 (4) | C21—N22—Ti1—N32 | −176.4 (2) |
C51—C52—C53—C54 | −0.6 (4) | C23—N22—Ti1—N32 | 30.0 (2) |
C52—C53—C54—C55 | 1.7 (4) | C21—N22—Ti1—N12 | −34.2 (2) |
C51—C50—C55—C54 | −1.7 (4) | C23—N22—Ti1—N12 | 172.2 (2) |
N49—C50—C55—C54 | 175.2 (2) | C21—N22—Ti1—N1 | −104.8 (2) |
C53—C54—C55—C50 | −0.6 (4) | C23—N22—Ti1—N1 | 101.6 (2) |
N10—C9—N1—C2 | −176.8 (2) | C21—N22—Ti1—C41 | 70.0 (2) |
C8—C9—N1—C2 | −0.4 (3) | C23—N22—Ti1—C41 | −83.6 (2) |
N10—C9—N1—Ti1 | −24.8 (4) | C9—N1—Ti1—N49 | −74.0 (2) |
C8—C9—N1—Ti1 | 151.65 (18) | C2—N1—Ti1—N49 | 73.63 (19) |
N40—C2—N1—C9 | −177.0 (2) | C9—N1—Ti1—N42 | −72.3 (3) |
C3—C2—N1—C9 | 1.4 (3) | C2—N1—Ti1—N42 | 75.3 (2) |
N40—C2—N1—Ti1 | 30.5 (3) | C9—N1—Ti1—N32 | 175.5 (2) |
C3—C2—N1—Ti1 | −151.09 (17) | C2—N1—Ti1—N32 | −36.80 (19) |
N1—C9—N10—C11 | 0.3 (4) | C9—N1—Ti1—N12 | 33.0 (2) |
C8—C9—N10—C11 | −175.7 (3) | C2—N1—Ti1—N12 | −179.3 (2) |
N12—C11—N10—C9 | 0.3 (4) | C9—N1—Ti1—N22 | 103.6 (2) |
C19—C11—N10—C9 | −179.1 (2) | C2—N1—Ti1—N22 | −108.8 (2) |
N10—C11—N12—C13 | −176.1 (3) | C9—N1—Ti1—C41 | −71.3 (2) |
C19—C11—N12—C13 | 3.4 (3) | C2—N1—Ti1—C41 | 76.4 (2) |
N10—C11—N12—Ti1 | 24.6 (4) | O41—C41—Ti1—N49 | 78 (3) |
C19—C11—N12—Ti1 | −155.90 (18) | N42—C41—Ti1—N49 | −173.8 (3) |
N20—C13—N12—C11 | 173.0 (3) | O41—C41—Ti1—N42 | −108 (3) |
C14—C13—N12—C11 | −4.3 (3) | N49—C41—Ti1—N42 | 173.8 (3) |
N20—C13—N12—Ti1 | −27.3 (4) | O41—C41—Ti1—N32 | 164 (3) |
C14—C13—N12—Ti1 | 155.39 (18) | N42—C41—Ti1—N32 | −87.35 (17) |
N12—C13—N20—C21 | −1.8 (4) | N49—C41—Ti1—N32 | 86.49 (17) |
C14—C13—N20—C21 | 175.2 (3) | O41—C41—Ti1—N12 | −15 (3) |
N22—C21—N20—C13 | 4.1 (4) | N42—C41—Ti1—N12 | 93.24 (17) |
C29—C21—N20—C13 | −176.3 (3) | N49—C41—Ti1—N12 | −92.93 (16) |
N20—C21—N22—C23 | 179.9 (3) | O41—C41—Ti1—N22 | −103 (3) |
C29—C21—N22—C23 | 0.3 (3) | N42—C41—Ti1—N22 | 5.32 (18) |
N20—C21—N22—Ti1 | 22.3 (4) | N49—C41—Ti1—N22 | 179.15 (15) |
C29—C21—N22—Ti1 | −157.37 (17) | O41—C41—Ti1—N1 | 73 (3) |
N30—C23—N22—C21 | −179.3 (2) | N42—C41—Ti1—N1 | −178.91 (15) |
C24—C23—N22—C21 | −0.7 (3) | N49—C41—Ti1—N1 | −5.08 (18) |