Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806034878/lh2167sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806034878/lh2167Isup2.hkl |
CCDC reference: 624904
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SADABS (Bruker, 2002); program(s) used to solve structure: SHELXTL (Bruker, 2002); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Ti(C18H29O)Cl2(C36H40BN6)]·C7H8 | Z = 2 |
Mr = 1039.90 | F(000) = 1108 |
Triclinic, P1 | Dx = 1.196 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.9124 (15) Å | Cell parameters from 1024 reflections |
b = 13.656 (2) Å | θ = 2.3–25.1° |
c = 23.488 (3) Å | µ = 0.29 mm−1 |
α = 74.082 (3)° | T = 200 K |
β = 88.828 (3)° | Brick, red |
γ = 71.303 (3)° | 0.24 × 0.08 × 0.08 mm |
V = 2888.2 (7) Å3 |
Bruker SMART APEX CCD diffractometer | 10192 independent reflections |
Radiation source: fine-focus sealed tube | 6885 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.039 |
Detector resolution: 8.33 pixels mm-1 | θmax = 25.1°, θmin = 2.3° |
ω scans | h = −11→11 |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | k = −16→16 |
Tmin = 0.883, Tmax = 0.978 | l = −27→27 |
21142 measured reflections |
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)] = 0.071 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.162 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0655P)2] where P = (Fo2 + 2Fc2)/3 |
10192 reflections | (Δ/σ)max = 0.038 |
672 parameters | Δρmax = 0.63 e Å−3 |
0 restraints | Δρmin = −0.45 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 | ||
B1 | 0.1544 (5) | 0.6937 (4) | 0.33604 (19) | 0.0319 (10) | |
C1 | 0.2667 (5) | 0.6582 (4) | 0.44029 (18) | 0.0487 (12) | |
H1 | 0.2069 | 0.6213 | 0.4619 | 0.058* | |
C2 | 0.3760 (5) | 0.6767 (4) | 0.46425 (19) | 0.0606 (14) | |
H2 | 0.4069 | 0.6558 | 0.5051 | 0.073* | |
C3 | 0.4344 (4) | 0.7327 (4) | 0.41668 (17) | 0.0432 (11) | |
C4 | 0.5535 (4) | 0.7743 (4) | 0.42197 (16) | 0.0403 (10) | |
C5 | 0.6946 (4) | 0.7076 (4) | 0.42474 (16) | 0.0406 (10) | |
C6 | 0.8036 (5) | 0.7482 (4) | 0.43173 (17) | 0.0463 (11) | |
H6 | 0.8999 | 0.7035 | 0.4330 | 0.056* | |
C7 | 0.7775 (5) | 0.8506 (4) | 0.43686 (19) | 0.0552 (13) | |
C8 | 0.6378 (5) | 0.9120 (4) | 0.43700 (19) | 0.0597 (13) | |
H8 | 0.6174 | 0.9822 | 0.4416 | 0.072* | |
C9 | 0.5256 (5) | 0.8756 (4) | 0.43077 (19) | 0.0542 (13) | |
C10 | 0.7309 (5) | 0.5938 (4) | 0.42340 (19) | 0.0548 (12) | |
H10A | 0.7082 | 0.5508 | 0.4608 | 0.082* | |
H10B | 0.8331 | 0.5649 | 0.4183 | 0.082* | |
H10C | 0.6755 | 0.5908 | 0.3902 | 0.082* | |
C11 | 0.8978 (6) | 0.8945 (5) | 0.4422 (2) | 0.0828 (18) | |
H11A | 0.9027 | 0.9043 | 0.4818 | 0.124* | |
H11B | 0.8799 | 0.9640 | 0.4121 | 0.124* | |
H11C | 0.9885 | 0.8436 | 0.4361 | 0.124* | |
C12 | 0.3744 (5) | 0.9460 (5) | 0.4340 (3) | 0.090 (2) | |
H12A | 0.3728 | 1.0198 | 0.4297 | 0.135* | |
H12B | 0.3398 | 0.9179 | 0.4723 | 0.135* | |
H12C | 0.3128 | 0.9459 | 0.4019 | 0.135* | |
C13 | −0.0660 (4) | 0.8611 (3) | 0.29172 (17) | 0.0349 (9) | |
H13 | −0.1380 | 0.8301 | 0.3057 | 0.042* | |
C14 | −0.0888 (4) | 0.9667 (3) | 0.26334 (17) | 0.0381 (10) | |
H14 | −0.1783 | 1.0228 | 0.2537 | 0.046* | |
C15 | 0.0450 (4) | 0.9764 (3) | 0.25121 (16) | 0.0320 (9) | |
C16 | 0.0739 (4) | 1.0789 (3) | 0.22754 (17) | 0.0337 (9) | |
C17 | 0.0736 (4) | 1.1279 (3) | 0.16704 (18) | 0.0394 (10) | |
C18 | 0.1010 (4) | 1.2244 (3) | 0.14895 (19) | 0.0459 (11) | |
H18 | 0.1017 | 1.2570 | 0.1077 | 0.055* | |
C19 | 0.1276 (4) | 1.2754 (3) | 0.1893 (2) | 0.0442 (11) | |
C20 | 0.1191 (4) | 1.2295 (3) | 0.24847 (19) | 0.0393 (10) | |
H20 | 0.1328 | 1.2646 | 0.2765 | 0.047* | |
C21 | 0.0911 (4) | 1.1338 (3) | 0.26813 (17) | 0.0346 (9) | |
C22 | 0.0426 (5) | 1.0787 (4) | 0.12072 (18) | 0.0557 (13) | |
H22A | 0.1300 | 1.0240 | 0.1152 | 0.084* | |
H22B | 0.0082 | 1.1350 | 0.0831 | 0.084* | |
H22C | −0.0307 | 1.0451 | 0.1338 | 0.084* | |
C23 | 0.1641 (5) | 1.3786 (3) | 0.1682 (2) | 0.0619 (14) | |
H23A | 0.1694 | 1.4067 | 0.2019 | 0.093* | |
H23B | 0.0900 | 1.4320 | 0.1383 | 0.093* | |
H23C | 0.2565 | 1.3637 | 0.1507 | 0.093* | |
C24 | 0.0751 (4) | 1.0891 (3) | 0.33310 (17) | 0.0453 (11) | |
H24A | 0.1114 | 1.1265 | 0.3561 | 0.068* | |
H24B | 0.1295 | 1.0119 | 0.3460 | 0.068* | |
H24C | −0.0260 | 1.0997 | 0.3395 | 0.068* | |
C25 | 0.4270 (4) | 0.5789 (3) | 0.24835 (16) | 0.0348 (9) | |
H25 | 0.5080 | 0.5798 | 0.2262 | 0.042* | |
C26 | 0.3724 (4) | 0.4957 (3) | 0.26197 (18) | 0.0391 (10) | |
H26 | 0.4072 | 0.4301 | 0.2514 | 0.047* | |
C27 | 0.2558 (4) | 0.5270 (3) | 0.29441 (16) | 0.0335 (9) | |
C28 | 0.1559 (4) | 0.4703 (3) | 0.32218 (17) | 0.0349 (9) | |
C29 | 0.2003 (5) | 0.3883 (3) | 0.37558 (18) | 0.0437 (11) | |
C30 | 0.1042 (5) | 0.3375 (3) | 0.40189 (19) | 0.0494 (12) | |
H30 | 0.1340 | 0.2815 | 0.4380 | 0.059* | |
C31 | −0.0324 (5) | 0.3656 (4) | 0.3774 (2) | 0.0481 (11) | |
C32 | −0.0737 (4) | 0.4456 (3) | 0.32480 (19) | 0.0434 (11) | |
H32 | −0.1673 | 0.4644 | 0.3072 | 0.052* | |
C33 | 0.0173 (4) | 0.5003 (3) | 0.29619 (18) | 0.0375 (10) | |
C34 | 0.3465 (5) | 0.3586 (4) | 0.4062 (2) | 0.0644 (14) | |
H34A | 0.3587 | 0.2990 | 0.4424 | 0.097* | |
H34B | 0.3556 | 0.4211 | 0.4166 | 0.097* | |
H34C | 0.4200 | 0.3364 | 0.3795 | 0.097* | |
C35 | −0.1376 (5) | 0.3115 (4) | 0.4086 (2) | 0.0646 (14) | |
H35A | −0.2334 | 0.3507 | 0.3888 | 0.097* | |
H35B | −0.1385 | 0.3123 | 0.4502 | 0.097* | |
H35C | −0.1082 | 0.2368 | 0.4067 | 0.097* | |
C36 | −0.0346 (4) | 0.5893 (3) | 0.24002 (18) | 0.0440 (11) | |
H36A | −0.0517 | 0.6588 | 0.2482 | 0.066* | |
H36B | −0.1237 | 0.5871 | 0.2240 | 0.066* | |
H36C | 0.0375 | 0.5806 | 0.2110 | 0.066* | |
C37 | 0.4324 (4) | 0.8162 (3) | 0.13735 (15) | 0.0292 (9) | |
C38 | 0.5514 (4) | 0.8469 (3) | 0.11589 (16) | 0.0329 (9) | |
C39 | 0.6429 (4) | 0.7824 (3) | 0.08480 (17) | 0.0400 (10) | |
H39 | 0.7282 | 0.7972 | 0.0728 | 0.048* | |
C40 | 0.6170 (4) | 0.6993 (3) | 0.07067 (17) | 0.0397 (10) | |
C41 | 0.4825 (4) | 0.6905 (3) | 0.08054 (16) | 0.0377 (10) | |
H41 | 0.4560 | 0.6412 | 0.0652 | 0.045* | |
C42 | 0.3843 (4) | 0.7498 (3) | 0.11166 (16) | 0.0321 (9) | |
C43 | 0.2282 (4) | 0.7507 (3) | 0.10526 (16) | 0.0345 (9) | |
C44 | 0.1656 (5) | 0.8323 (4) | 0.04541 (18) | 0.0571 (13) | |
H44A | 0.0666 | 0.8363 | 0.0384 | 0.086* | |
H44B | 0.2220 | 0.8096 | 0.0138 | 0.086* | |
H44C | 0.1679 | 0.9033 | 0.0457 | 0.086* | |
C45 | 0.2226 (5) | 0.6403 (4) | 0.1043 (2) | 0.0553 (13) | |
H45A | 0.2760 | 0.5853 | 0.1398 | 0.083* | |
H45B | 0.2651 | 0.6230 | 0.0687 | 0.083* | |
H45C | 0.1229 | 0.6422 | 0.1036 | 0.083* | |
C46 | 0.1315 (4) | 0.7847 (3) | 0.15268 (17) | 0.0387 (10) | |
H46A | 0.0329 | 0.7929 | 0.1414 | 0.058* | |
H46B | 0.1361 | 0.8534 | 0.1562 | 0.058* | |
H46C | 0.1633 | 0.7295 | 0.1909 | 0.058* | |
C47 | 0.7271 (5) | 0.6204 (4) | 0.0439 (2) | 0.0530 (12) | |
C48 | 0.7767 (8) | 0.5141 (5) | 0.0885 (3) | 0.145 (3) | |
H48A | 0.7018 | 0.4806 | 0.0922 | 0.218* | |
H48B | 0.7980 | 0.5231 | 0.1270 | 0.218* | |
H48C | 0.8630 | 0.4680 | 0.0761 | 0.218* | |
C49 | 0.6668 (7) | 0.6159 (7) | −0.0124 (3) | 0.142 (3) | |
H49A | 0.5912 | 0.5832 | −0.0038 | 0.213* | |
H49B | 0.7425 | 0.5725 | −0.0314 | 0.213* | |
H49C | 0.6269 | 0.6890 | −0.0390 | 0.213* | |
C50 | 0.8567 (7) | 0.6542 (6) | 0.0274 (3) | 0.128 (3) | |
H50A | 0.8981 | 0.6638 | 0.0621 | 0.193* | |
H50B | 0.8286 | 0.7223 | −0.0044 | 0.193* | |
H50C | 0.9275 | 0.5985 | 0.0136 | 0.193* | |
C51 | 0.5774 (4) | 0.9506 (3) | 0.11988 (17) | 0.0379 (10) | |
C52 | 0.6491 (5) | 0.9951 (4) | 0.06408 (19) | 0.0568 (13) | |
H52A | 0.5951 | 0.9997 | 0.0284 | 0.085* | |
H52B | 0.7472 | 0.9468 | 0.0654 | 0.085* | |
H52C | 0.6504 | 1.0670 | 0.0631 | 0.085* | |
C53 | 0.6766 (4) | 0.9311 (3) | 0.17358 (18) | 0.0446 (11) | |
H53A | 0.6970 | 0.9974 | 0.1720 | 0.067* | |
H53B | 0.7660 | 0.8736 | 0.1732 | 0.067* | |
H53C | 0.6305 | 0.9098 | 0.2101 | 0.067* | |
C54 | 0.4358 (4) | 1.0390 (3) | 0.1199 (2) | 0.0483 (11) | |
H54A | 0.3901 | 1.0175 | 0.1565 | 0.072* | |
H54B | 0.3728 | 1.0496 | 0.0856 | 0.072* | |
H54C | 0.4538 | 1.1064 | 0.1178 | 0.072* | |
C55 | 0.6169 (11) | 0.2637 (8) | 0.1339 (6) | 0.200 (5) | |
H55A | 0.6244 | 0.1956 | 0.1257 | 0.301* | |
H55B | 0.6966 | 0.2875 | 0.1175 | 0.301* | |
H55C | 0.5264 | 0.3185 | 0.1155 | 0.301* | |
C56 | 0.6216 (11) | 0.2492 (6) | 0.1927 (4) | 0.122 (3) | |
C57 | 0.7207 (6) | 0.2835 (4) | 0.2180 (4) | 0.0794 (18) | |
H57 | 0.7808 | 0.3184 | 0.1949 | 0.095* | |
C58 | 0.7227 (7) | 0.2634 (5) | 0.2749 (4) | 0.089 (2) | |
H58 | 0.7869 | 0.2861 | 0.2933 | 0.107* | |
C59 | 0.6409 (8) | 0.2120 (6) | 0.3115 (4) | 0.116 (3) | |
H59 | 0.6540 | 0.1986 | 0.3532 | 0.139* | |
C60 | 0.5462 (7) | 0.1815 (5) | 0.2903 (4) | 0.119 (3) | |
H60 | 0.4869 | 0.1494 | 0.3158 | 0.143* | |
C61 | 0.5338 (6) | 0.1973 (4) | 0.2293 (4) | 0.084 (2) | |
H61 | 0.4681 | 0.1737 | 0.2123 | 0.100* | |
Cl1 | 0.40619 (10) | 0.95865 (8) | 0.28228 (4) | 0.0407 (3) | |
Cl2 | 0.61426 (10) | 0.71680 (8) | 0.27708 (4) | 0.0388 (3) | |
H62 | 0.078 (3) | 0.656 (3) | 0.3574 (14) | 0.027 (9)* | |
N1 | 0.3615 (3) | 0.7467 (3) | 0.36546 (13) | 0.0343 (8) | |
N2 | 0.2567 (3) | 0.7000 (3) | 0.38169 (13) | 0.0357 (8) | |
N3 | 0.1461 (3) | 0.8778 (2) | 0.27156 (12) | 0.0285 (7) | |
N4 | 0.0744 (3) | 0.8078 (2) | 0.29676 (13) | 0.0305 (7) | |
N5 | 0.3508 (3) | 0.6592 (2) | 0.27053 (12) | 0.0289 (7) | |
N6 | 0.2442 (3) | 0.6257 (2) | 0.29837 (13) | 0.0307 (7) | |
O1 | 0.3692 (2) | 0.84719 (19) | 0.18516 (10) | 0.0293 (6) | |
Ti1 | 0.37752 (7) | 0.81311 (5) | 0.26523 (3) | 0.0287 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
B1 | 0.029 (2) | 0.037 (3) | 0.029 (2) | −0.011 (2) | 0.0066 (19) | −0.009 (2) |
C1 | 0.043 (3) | 0.071 (3) | 0.031 (2) | −0.022 (2) | 0.012 (2) | −0.008 (2) |
C2 | 0.044 (3) | 0.111 (4) | 0.024 (2) | −0.028 (3) | 0.003 (2) | −0.012 (3) |
C3 | 0.034 (2) | 0.064 (3) | 0.028 (2) | −0.009 (2) | 0.0033 (18) | −0.017 (2) |
C4 | 0.037 (2) | 0.063 (3) | 0.022 (2) | −0.014 (2) | 0.0044 (17) | −0.018 (2) |
C5 | 0.038 (2) | 0.059 (3) | 0.022 (2) | −0.011 (2) | 0.0077 (18) | −0.013 (2) |
C6 | 0.036 (2) | 0.066 (3) | 0.032 (2) | −0.012 (2) | 0.0077 (19) | −0.012 (2) |
C7 | 0.058 (3) | 0.076 (4) | 0.038 (3) | −0.027 (3) | 0.006 (2) | −0.018 (2) |
C8 | 0.069 (4) | 0.064 (3) | 0.049 (3) | −0.015 (3) | −0.007 (3) | −0.029 (3) |
C9 | 0.045 (3) | 0.073 (3) | 0.046 (3) | −0.004 (3) | −0.003 (2) | −0.035 (3) |
C10 | 0.052 (3) | 0.057 (3) | 0.046 (3) | −0.006 (2) | 0.004 (2) | −0.014 (2) |
C11 | 0.089 (4) | 0.116 (5) | 0.070 (4) | −0.070 (4) | 0.009 (3) | −0.027 (3) |
C12 | 0.057 (3) | 0.113 (5) | 0.101 (5) | 0.014 (3) | −0.016 (3) | −0.080 (4) |
C13 | 0.026 (2) | 0.044 (3) | 0.041 (2) | −0.0126 (19) | 0.0042 (17) | −0.021 (2) |
C14 | 0.028 (2) | 0.036 (2) | 0.047 (3) | −0.0027 (18) | −0.0017 (19) | −0.016 (2) |
C15 | 0.030 (2) | 0.032 (2) | 0.033 (2) | −0.0072 (18) | −0.0004 (17) | −0.0114 (18) |
C16 | 0.025 (2) | 0.032 (2) | 0.041 (2) | −0.0015 (17) | 0.0005 (17) | −0.0138 (19) |
C17 | 0.037 (2) | 0.034 (2) | 0.041 (2) | −0.0002 (19) | −0.0026 (19) | −0.014 (2) |
C18 | 0.050 (3) | 0.034 (2) | 0.042 (3) | −0.003 (2) | 0.005 (2) | −0.007 (2) |
C19 | 0.041 (3) | 0.033 (2) | 0.056 (3) | −0.007 (2) | 0.009 (2) | −0.015 (2) |
C20 | 0.038 (2) | 0.033 (2) | 0.051 (3) | −0.0085 (19) | 0.003 (2) | −0.021 (2) |
C21 | 0.028 (2) | 0.033 (2) | 0.039 (2) | −0.0022 (18) | 0.0009 (17) | −0.0146 (19) |
C22 | 0.078 (3) | 0.049 (3) | 0.038 (3) | −0.017 (3) | −0.004 (2) | −0.012 (2) |
C23 | 0.080 (4) | 0.038 (3) | 0.075 (4) | −0.026 (3) | 0.020 (3) | −0.020 (2) |
C24 | 0.051 (3) | 0.044 (3) | 0.042 (3) | −0.013 (2) | 0.004 (2) | −0.019 (2) |
C25 | 0.030 (2) | 0.044 (2) | 0.030 (2) | −0.0087 (19) | 0.0083 (17) | −0.0143 (19) |
C26 | 0.038 (2) | 0.036 (2) | 0.048 (3) | −0.012 (2) | 0.015 (2) | −0.020 (2) |
C27 | 0.034 (2) | 0.033 (2) | 0.032 (2) | −0.0085 (18) | 0.0020 (17) | −0.0095 (18) |
C28 | 0.038 (2) | 0.032 (2) | 0.039 (2) | −0.0132 (19) | 0.0133 (19) | −0.0166 (19) |
C29 | 0.052 (3) | 0.046 (3) | 0.038 (2) | −0.020 (2) | 0.008 (2) | −0.015 (2) |
C30 | 0.071 (3) | 0.040 (3) | 0.039 (3) | −0.024 (2) | 0.016 (2) | −0.008 (2) |
C31 | 0.061 (3) | 0.049 (3) | 0.048 (3) | −0.027 (2) | 0.027 (2) | −0.027 (2) |
C32 | 0.042 (3) | 0.049 (3) | 0.051 (3) | −0.019 (2) | 0.018 (2) | −0.028 (2) |
C33 | 0.039 (2) | 0.035 (2) | 0.043 (2) | −0.013 (2) | 0.014 (2) | −0.019 (2) |
C34 | 0.062 (3) | 0.074 (4) | 0.049 (3) | −0.025 (3) | 0.001 (2) | −0.002 (3) |
C35 | 0.084 (4) | 0.075 (4) | 0.059 (3) | −0.052 (3) | 0.036 (3) | −0.029 (3) |
C36 | 0.034 (2) | 0.045 (3) | 0.052 (3) | −0.010 (2) | 0.010 (2) | −0.016 (2) |
C37 | 0.029 (2) | 0.031 (2) | 0.029 (2) | −0.0097 (17) | 0.0024 (16) | −0.0110 (17) |
C38 | 0.033 (2) | 0.044 (2) | 0.026 (2) | −0.0203 (19) | 0.0000 (17) | −0.0073 (18) |
C39 | 0.034 (2) | 0.054 (3) | 0.036 (2) | −0.021 (2) | 0.0121 (19) | −0.013 (2) |
C40 | 0.038 (2) | 0.047 (3) | 0.032 (2) | −0.010 (2) | 0.0071 (18) | −0.012 (2) |
C41 | 0.043 (2) | 0.039 (2) | 0.036 (2) | −0.017 (2) | 0.0072 (19) | −0.0144 (19) |
C42 | 0.035 (2) | 0.035 (2) | 0.029 (2) | −0.0154 (18) | 0.0046 (17) | −0.0088 (18) |
C43 | 0.034 (2) | 0.043 (2) | 0.033 (2) | −0.0206 (19) | 0.0059 (17) | −0.0133 (19) |
C44 | 0.045 (3) | 0.089 (4) | 0.039 (3) | −0.032 (3) | 0.003 (2) | −0.009 (2) |
C45 | 0.055 (3) | 0.069 (3) | 0.067 (3) | −0.041 (3) | 0.019 (2) | −0.036 (3) |
C46 | 0.030 (2) | 0.047 (3) | 0.043 (2) | −0.018 (2) | 0.0019 (18) | −0.011 (2) |
C47 | 0.041 (3) | 0.057 (3) | 0.060 (3) | −0.007 (2) | 0.012 (2) | −0.027 (3) |
C48 | 0.159 (7) | 0.067 (4) | 0.133 (6) | 0.038 (4) | 0.074 (5) | 0.000 (4) |
C49 | 0.095 (5) | 0.216 (9) | 0.146 (7) | −0.011 (5) | 0.020 (5) | −0.148 (7) |
C50 | 0.098 (5) | 0.128 (6) | 0.193 (8) | −0.048 (5) | 0.102 (5) | −0.091 (6) |
C51 | 0.039 (2) | 0.047 (3) | 0.034 (2) | −0.025 (2) | 0.0031 (18) | −0.0091 (19) |
C52 | 0.068 (3) | 0.070 (3) | 0.045 (3) | −0.046 (3) | 0.009 (2) | −0.010 (2) |
C53 | 0.042 (3) | 0.058 (3) | 0.043 (3) | −0.025 (2) | 0.004 (2) | −0.019 (2) |
C54 | 0.045 (3) | 0.041 (3) | 0.062 (3) | −0.023 (2) | −0.005 (2) | −0.008 (2) |
C55 | 0.198 (11) | 0.135 (9) | 0.267 (15) | −0.042 (8) | −0.072 (10) | −0.064 (9) |
C56 | 0.159 (8) | 0.068 (5) | 0.099 (6) | 0.027 (5) | −0.062 (6) | −0.028 (5) |
C57 | 0.055 (4) | 0.054 (4) | 0.118 (6) | −0.011 (3) | −0.005 (4) | −0.015 (4) |
C58 | 0.081 (5) | 0.060 (4) | 0.122 (6) | −0.016 (3) | 0.014 (5) | −0.027 (4) |
C59 | 0.091 (5) | 0.106 (6) | 0.138 (7) | 0.004 (5) | 0.017 (5) | −0.056 (5) |
C60 | 0.077 (5) | 0.088 (5) | 0.199 (9) | 0.005 (4) | −0.067 (5) | −0.084 (6) |
C61 | 0.058 (4) | 0.040 (3) | 0.151 (7) | −0.022 (3) | −0.019 (4) | −0.015 (4) |
Cl1 | 0.0371 (6) | 0.0444 (6) | 0.0488 (6) | −0.0148 (5) | 0.0058 (5) | −0.0244 (5) |
Cl2 | 0.0271 (5) | 0.0455 (6) | 0.0418 (6) | −0.0090 (5) | 0.0069 (4) | −0.0129 (5) |
N1 | 0.0302 (18) | 0.041 (2) | 0.0316 (18) | −0.0074 (15) | 0.0050 (14) | −0.0154 (15) |
N2 | 0.0297 (18) | 0.048 (2) | 0.0301 (18) | −0.0113 (16) | 0.0093 (14) | −0.0139 (16) |
N3 | 0.0278 (17) | 0.0305 (18) | 0.0268 (17) | −0.0089 (14) | 0.0035 (13) | −0.0083 (14) |
N4 | 0.0264 (17) | 0.0333 (18) | 0.0348 (18) | −0.0106 (15) | 0.0084 (14) | −0.0139 (15) |
N5 | 0.0282 (17) | 0.0326 (18) | 0.0271 (17) | −0.0104 (14) | 0.0095 (14) | −0.0103 (14) |
N6 | 0.0282 (17) | 0.0305 (18) | 0.0330 (18) | −0.0095 (14) | 0.0100 (14) | −0.0088 (14) |
O1 | 0.0314 (14) | 0.0336 (15) | 0.0264 (14) | −0.0143 (12) | 0.0064 (11) | −0.0099 (11) |
Ti1 | 0.0262 (4) | 0.0337 (4) | 0.0275 (4) | −0.0093 (3) | 0.0058 (3) | −0.0114 (3) |
B1—N6 | 1.525 (5) | C35—H35A | 0.9800 |
B1—N2 | 1.529 (5) | C35—H35B | 0.9800 |
B1—N4 | 1.535 (5) | C35—H35C | 0.9800 |
B1—H62 | 1.08 (3) | C36—H36A | 0.9800 |
C1—N2 | 1.330 (5) | C36—H36B | 0.9800 |
C1—C2 | 1.354 (6) | C36—H36C | 0.9800 |
C1—H1 | 0.9500 | C37—O1 | 1.376 (4) |
C2—C3 | 1.399 (6) | C37—C42 | 1.414 (5) |
C2—H2 | 0.9500 | C37—C38 | 1.414 (5) |
C3—N1 | 1.352 (5) | C38—C39 | 1.395 (5) |
C3—C4 | 1.485 (6) | C38—C51 | 1.545 (5) |
C4—C9 | 1.394 (6) | C39—C40 | 1.364 (5) |
C4—C5 | 1.395 (5) | C39—H39 | 0.9500 |
C5—C6 | 1.395 (6) | C40—C41 | 1.387 (5) |
C5—C10 | 1.487 (6) | C40—C47 | 1.529 (6) |
C6—C7 | 1.377 (6) | C41—C42 | 1.388 (5) |
C6—H6 | 0.9500 | C41—H41 | 0.9500 |
C7—C8 | 1.370 (6) | C42—C43 | 1.554 (5) |
C7—C11 | 1.518 (6) | C43—C46 | 1.526 (5) |
C8—C9 | 1.381 (6) | C43—C44 | 1.529 (5) |
C8—H8 | 0.9500 | C43—C45 | 1.533 (5) |
C9—C12 | 1.512 (6) | C44—H44A | 0.9800 |
C10—H10A | 0.9800 | C44—H44B | 0.9800 |
C10—H10B | 0.9800 | C44—H44C | 0.9800 |
C10—H10C | 0.9800 | C45—H45A | 0.9800 |
C11—H11A | 0.9800 | C45—H45B | 0.9800 |
C11—H11B | 0.9800 | C45—H45C | 0.9800 |
C11—H11C | 0.9800 | C46—H46A | 0.9800 |
C12—H12A | 0.9800 | C46—H46B | 0.9800 |
C12—H12B | 0.9800 | C46—H46C | 0.9800 |
C12—H12C | 0.9800 | C47—C48 | 1.476 (7) |
C13—N4 | 1.339 (4) | C47—C49 | 1.486 (7) |
C13—C14 | 1.359 (5) | C47—C50 | 1.508 (7) |
C13—H13 | 0.9500 | C48—H48A | 0.9800 |
C14—C15 | 1.391 (5) | C48—H48B | 0.9800 |
C14—H14 | 0.9500 | C48—H48C | 0.9800 |
C15—N3 | 1.360 (4) | C49—H49A | 0.9800 |
C15—C16 | 1.474 (5) | C49—H49B | 0.9800 |
C16—C17 | 1.395 (5) | C49—H49C | 0.9800 |
C16—C21 | 1.407 (5) | C50—H50A | 0.9800 |
C17—C18 | 1.381 (5) | C50—H50B | 0.9800 |
C17—C22 | 1.509 (5) | C50—H50C | 0.9800 |
C18—C19 | 1.394 (6) | C51—C53 | 1.526 (5) |
C18—H18 | 0.9500 | C51—C54 | 1.531 (5) |
C19—C20 | 1.373 (5) | C51—C52 | 1.548 (5) |
C19—C23 | 1.515 (5) | C52—H52A | 0.9800 |
C20—C21 | 1.376 (5) | C52—H52B | 0.9800 |
C20—H20 | 0.9500 | C52—H52C | 0.9800 |
C21—C24 | 1.506 (5) | C53—H53A | 0.9800 |
C22—H22A | 0.9800 | C53—H53B | 0.9800 |
C22—H22B | 0.9800 | C53—H53C | 0.9800 |
C22—H22C | 0.9800 | C54—H54A | 0.9800 |
C23—H23A | 0.9800 | C54—H54B | 0.9800 |
C23—H23B | 0.9800 | C54—H54C | 0.9800 |
C23—H23C | 0.9800 | C55—C56 | 1.340 (11) |
C24—H24A | 0.9800 | C55—H55A | 0.9800 |
C24—H24B | 0.9800 | C55—H55B | 0.9800 |
C24—H24C | 0.9800 | C55—H55C | 0.9800 |
C25—N5 | 1.346 (4) | C56—C57 | 1.417 (10) |
C25—C26 | 1.368 (5) | C56—C61 | 1.424 (11) |
C25—H25 | 0.9500 | C57—C58 | 1.287 (8) |
C26—C27 | 1.388 (5) | C57—H57 | 0.9500 |
C26—H26 | 0.9500 | C58—C59 | 1.376 (9) |
C27—N6 | 1.345 (4) | C58—H58 | 0.9500 |
C27—C28 | 1.481 (5) | C59—C60 | 1.298 (9) |
C28—C29 | 1.399 (5) | C59—H59 | 0.9500 |
C28—C33 | 1.401 (5) | C60—C61 | 1.393 (9) |
C29—C30 | 1.391 (6) | C60—H60 | 0.9500 |
C29—C34 | 1.513 (6) | C61—H61 | 0.9500 |
C30—C31 | 1.374 (6) | Cl1—Ti1 | 2.2350 (12) |
C30—H30 | 0.9500 | Cl2—Ti1 | 2.2719 (12) |
C31—C32 | 1.371 (6) | N1—N2 | 1.379 (4) |
C31—C35 | 1.527 (6) | N1—Ti1 | 2.302 (3) |
C32—C33 | 1.398 (5) | N3—N4 | 1.370 (4) |
C32—H32 | 0.9500 | N3—Ti1 | 2.196 (3) |
C33—C36 | 1.494 (5) | N5—N6 | 1.368 (4) |
C34—H34A | 0.9800 | N5—Ti1 | 2.171 (3) |
C34—H34B | 0.9800 | O1—Ti1 | 1.806 (2) |
C34—H34C | 0.9800 | ||
N6—B1—N2 | 107.4 (3) | C39—C38—C51 | 119.2 (3) |
N6—B1—N4 | 110.0 (3) | C37—C38—C51 | 124.5 (3) |
N2—B1—N4 | 109.3 (3) | C40—C39—C38 | 123.7 (4) |
N6—B1—H62 | 109.3 (17) | C40—C39—H39 | 118.1 |
N2—B1—H62 | 111.2 (17) | C38—C39—H39 | 118.1 |
N4—B1—H62 | 109.7 (17) | C39—C40—C41 | 116.5 (4) |
N2—C1—C2 | 109.0 (4) | C39—C40—C47 | 122.9 (4) |
N2—C1—H1 | 125.5 | C41—C40—C47 | 120.6 (4) |
C2—C1—H1 | 125.5 | C40—C41—C42 | 123.5 (4) |
C1—C2—C3 | 106.1 (4) | C40—C41—H41 | 118.2 |
C1—C2—H2 | 126.9 | C42—C41—H41 | 118.2 |
C3—C2—H2 | 126.9 | C41—C42—C37 | 116.1 (3) |
N1—C3—C2 | 109.2 (4) | C41—C42—C43 | 116.1 (3) |
N1—C3—C4 | 125.5 (4) | C37—C42—C43 | 126.9 (3) |
C2—C3—C4 | 125.3 (4) | C46—C43—C44 | 107.8 (3) |
C9—C4—C5 | 119.4 (4) | C46—C43—C45 | 106.9 (3) |
C9—C4—C3 | 120.2 (4) | C44—C43—C45 | 108.8 (3) |
C5—C4—C3 | 120.0 (4) | C46—C43—C42 | 116.0 (3) |
C4—C5—C6 | 118.4 (4) | C44—C43—C42 | 105.3 (3) |
C4—C5—C10 | 121.9 (4) | C45—C43—C42 | 111.8 (3) |
C6—C5—C10 | 119.7 (4) | C43—C44—H44A | 109.5 |
C7—C6—C5 | 122.7 (4) | C43—C44—H44B | 109.5 |
C7—C6—H6 | 118.7 | H44A—C44—H44B | 109.5 |
C5—C6—H6 | 118.7 | C43—C44—H44C | 109.5 |
C8—C7—C6 | 117.4 (4) | H44A—C44—H44C | 109.5 |
C8—C7—C11 | 120.9 (5) | H44B—C44—H44C | 109.5 |
C6—C7—C11 | 121.7 (5) | C43—C45—H45A | 109.5 |
C7—C8—C9 | 122.4 (5) | C43—C45—H45B | 109.5 |
C7—C8—H8 | 118.8 | H45A—C45—H45B | 109.5 |
C9—C8—H8 | 118.8 | C43—C45—H45C | 109.5 |
C8—C9—C4 | 119.5 (4) | H45A—C45—H45C | 109.5 |
C8—C9—C12 | 119.5 (5) | H45B—C45—H45C | 109.5 |
C4—C9—C12 | 121.0 (4) | C43—C46—H46A | 109.5 |
C5—C10—H10A | 109.5 | C43—C46—H46B | 109.5 |
C5—C10—H10B | 109.5 | H46A—C46—H46B | 109.5 |
H10A—C10—H10B | 109.5 | C43—C46—H46C | 109.5 |
C5—C10—H10C | 109.5 | H46A—C46—H46C | 109.5 |
H10A—C10—H10C | 109.5 | H46B—C46—H46C | 109.5 |
H10B—C10—H10C | 109.5 | C48—C47—C49 | 112.5 (6) |
C7—C11—H11A | 109.5 | C48—C47—C50 | 107.3 (5) |
C7—C11—H11B | 109.5 | C49—C47—C50 | 105.2 (5) |
H11A—C11—H11B | 109.5 | C48—C47—C40 | 108.7 (4) |
C7—C11—H11C | 109.5 | C49—C47—C40 | 110.9 (4) |
H11A—C11—H11C | 109.5 | C50—C47—C40 | 112.4 (4) |
H11B—C11—H11C | 109.5 | C47—C48—H48A | 109.5 |
C9—C12—H12A | 109.5 | C47—C48—H48B | 109.5 |
C9—C12—H12B | 109.5 | H48A—C48—H48B | 109.5 |
H12A—C12—H12B | 109.5 | C47—C48—H48C | 109.5 |
C9—C12—H12C | 109.5 | H48A—C48—H48C | 109.5 |
H12A—C12—H12C | 109.5 | H48B—C48—H48C | 109.5 |
H12B—C12—H12C | 109.5 | C47—C49—H49A | 109.5 |
N4—C13—C14 | 108.8 (3) | C47—C49—H49B | 109.5 |
N4—C13—H13 | 125.6 | H49A—C49—H49B | 109.5 |
C14—C13—H13 | 125.6 | C47—C49—H49C | 109.5 |
C13—C14—C15 | 106.3 (3) | H49A—C49—H49C | 109.5 |
C13—C14—H14 | 126.8 | H49B—C49—H49C | 109.5 |
C15—C14—H14 | 126.8 | C47—C50—H50A | 109.5 |
N3—C15—C14 | 109.0 (3) | C47—C50—H50B | 109.5 |
N3—C15—C16 | 125.3 (3) | H50A—C50—H50B | 109.5 |
C14—C15—C16 | 125.3 (3) | C47—C50—H50C | 109.5 |
C17—C16—C21 | 118.6 (4) | H50A—C50—H50C | 109.5 |
C17—C16—C15 | 123.4 (4) | H50B—C50—H50C | 109.5 |
C21—C16—C15 | 117.8 (3) | C53—C51—C54 | 110.5 (3) |
C18—C17—C16 | 119.3 (4) | C53—C51—C38 | 112.7 (3) |
C18—C17—C22 | 119.1 (4) | C54—C51—C38 | 110.8 (3) |
C16—C17—C22 | 121.6 (4) | C53—C51—C52 | 106.9 (3) |
C17—C18—C19 | 122.1 (4) | C54—C51—C52 | 106.2 (3) |
C17—C18—H18 | 118.9 | C38—C51—C52 | 109.4 (3) |
C19—C18—H18 | 118.9 | C51—C52—H52A | 109.5 |
C20—C19—C18 | 117.9 (4) | C51—C52—H52B | 109.5 |
C20—C19—C23 | 121.3 (4) | H52A—C52—H52B | 109.5 |
C18—C19—C23 | 120.9 (4) | C51—C52—H52C | 109.5 |
C19—C20—C21 | 121.6 (4) | H52A—C52—H52C | 109.5 |
C19—C20—H20 | 119.2 | H52B—C52—H52C | 109.5 |
C21—C20—H20 | 119.2 | C51—C53—H53A | 109.5 |
C20—C21—C16 | 120.2 (4) | C51—C53—H53B | 109.5 |
C20—C21—C24 | 119.9 (4) | H53A—C53—H53B | 109.5 |
C16—C21—C24 | 119.8 (4) | C51—C53—H53C | 109.5 |
C17—C22—H22A | 109.5 | H53A—C53—H53C | 109.5 |
C17—C22—H22B | 109.5 | H53B—C53—H53C | 109.5 |
H22A—C22—H22B | 109.5 | C51—C54—H54A | 109.5 |
C17—C22—H22C | 109.5 | C51—C54—H54B | 109.5 |
H22A—C22—H22C | 109.5 | H54A—C54—H54B | 109.5 |
H22B—C22—H22C | 109.5 | C51—C54—H54C | 109.5 |
C19—C23—H23A | 109.5 | H54A—C54—H54C | 109.5 |
C19—C23—H23B | 109.5 | H54B—C54—H54C | 109.5 |
H23A—C23—H23B | 109.5 | C56—C55—H55A | 109.5 |
C19—C23—H23C | 109.5 | C56—C55—H55B | 109.5 |
H23A—C23—H23C | 109.5 | H55A—C55—H55B | 109.5 |
H23B—C23—H23C | 109.5 | C56—C55—H55C | 109.5 |
C21—C24—H24A | 109.5 | H55A—C55—H55C | 109.5 |
C21—C24—H24B | 109.5 | H55B—C55—H55C | 109.5 |
H24A—C24—H24B | 109.5 | C55—C56—C57 | 118.0 (11) |
C21—C24—H24C | 109.5 | C55—C56—C61 | 121.3 (10) |
H24A—C24—H24C | 109.5 | C57—C56—C61 | 120.7 (7) |
H24B—C24—H24C | 109.5 | C58—C57—C56 | 114.4 (7) |
N5—C25—C26 | 111.1 (3) | C58—C57—H57 | 122.8 |
N5—C25—H25 | 124.4 | C56—C57—H57 | 122.8 |
C26—C25—H25 | 124.4 | C57—C58—C59 | 126.3 (8) |
C25—C26—C27 | 105.7 (3) | C57—C58—H58 | 116.8 |
C25—C26—H26 | 127.1 | C59—C58—H58 | 116.8 |
C27—C26—H26 | 127.1 | C60—C59—C58 | 121.5 (9) |
N6—C27—C26 | 107.2 (3) | C60—C59—H59 | 119.2 |
N6—C27—C28 | 121.8 (3) | C58—C59—H59 | 119.2 |
C26—C27—C28 | 130.9 (4) | C59—C60—C61 | 118.2 (9) |
C29—C28—C33 | 120.4 (4) | C59—C60—H60 | 120.9 |
C29—C28—C27 | 119.1 (4) | C61—C60—H60 | 120.9 |
C33—C28—C27 | 120.5 (4) | C60—C61—C56 | 118.8 (7) |
C30—C29—C28 | 118.5 (4) | C60—C61—H61 | 120.6 |
C30—C29—C34 | 120.1 (4) | C56—C61—H61 | 120.6 |
C28—C29—C34 | 121.3 (4) | C3—N1—N2 | 105.7 (3) |
C31—C30—C29 | 122.3 (4) | C3—N1—Ti1 | 137.6 (3) |
C31—C30—H30 | 118.9 | N2—N1—Ti1 | 116.5 (2) |
C29—C30—H30 | 118.9 | C1—N2—N1 | 110.0 (3) |
C32—C31—C30 | 118.4 (4) | C1—N2—B1 | 127.6 (3) |
C32—C31—C35 | 120.5 (4) | N1—N2—B1 | 122.3 (3) |
C30—C31—C35 | 121.1 (4) | C15—N3—N4 | 106.2 (3) |
C31—C32—C33 | 122.3 (4) | C15—N3—Ti1 | 134.8 (2) |
C31—C32—H32 | 118.9 | N4—N3—Ti1 | 118.8 (2) |
C33—C32—H32 | 118.9 | C13—N4—N3 | 109.7 (3) |
C32—C33—C28 | 118.2 (4) | C13—N4—B1 | 127.8 (3) |
C32—C33—C36 | 120.1 (4) | N3—N4—B1 | 121.1 (3) |
C28—C33—C36 | 121.7 (3) | C25—N5—N6 | 105.3 (3) |
C29—C34—H34A | 109.5 | C25—N5—Ti1 | 130.4 (2) |
C29—C34—H34B | 109.5 | N6—N5—Ti1 | 124.3 (2) |
H34A—C34—H34B | 109.5 | C27—N6—N5 | 110.6 (3) |
C29—C34—H34C | 109.5 | C27—N6—B1 | 131.7 (3) |
H34A—C34—H34C | 109.5 | N5—N6—B1 | 116.6 (3) |
H34B—C34—H34C | 109.5 | C37—O1—Ti1 | 144.4 (2) |
C31—C35—H35A | 109.5 | O1—Ti1—N5 | 90.95 (11) |
C31—C35—H35B | 109.5 | O1—Ti1—N3 | 95.71 (11) |
H35A—C35—H35B | 109.5 | N5—Ti1—N3 | 87.86 (11) |
C31—C35—H35C | 109.5 | O1—Ti1—Cl1 | 102.11 (8) |
H35A—C35—H35C | 109.5 | N5—Ti1—Cl1 | 166.94 (8) |
H35B—C35—H35C | 109.5 | N3—Ti1—Cl1 | 90.67 (8) |
C33—C36—H36A | 109.5 | O1—Ti1—Cl2 | 94.48 (8) |
C33—C36—H36B | 109.5 | N5—Ti1—Cl2 | 84.10 (8) |
H36A—C36—H36B | 109.5 | N3—Ti1—Cl2 | 167.12 (8) |
C33—C36—H36C | 109.5 | Cl1—Ti1—Cl2 | 94.88 (4) |
H36A—C36—H36C | 109.5 | O1—Ti1—N1 | 168.01 (11) |
H36B—C36—H36C | 109.5 | N5—Ti1—N1 | 78.15 (11) |
O1—C37—C42 | 120.9 (3) | N3—Ti1—N1 | 79.07 (11) |
O1—C37—C38 | 119.1 (3) | Cl1—Ti1—N1 | 88.82 (9) |
C42—C37—C38 | 120.0 (3) | Cl2—Ti1—N1 | 89.41 (8) |
C39—C38—C37 | 116.1 (3) | ||
N2—C1—C2—C3 | −0.2 (5) | C39—C40—C47—C50 | −8.0 (7) |
C1—C2—C3—N1 | −0.3 (5) | C41—C40—C47—C50 | 170.5 (5) |
C1—C2—C3—C4 | 177.3 (4) | C39—C38—C51—C53 | −89.7 (4) |
N1—C3—C4—C9 | 90.6 (5) | C37—C38—C51—C53 | 96.1 (4) |
C2—C3—C4—C9 | −86.6 (6) | C39—C38—C51—C54 | 145.9 (4) |
N1—C3—C4—C5 | −96.5 (5) | C37—C38—C51—C54 | −28.3 (5) |
C2—C3—C4—C5 | 86.3 (5) | C39—C38—C51—C52 | 29.1 (5) |
C9—C4—C5—C6 | −4.9 (6) | C37—C38—C51—C52 | −145.0 (4) |
C3—C4—C5—C6 | −177.9 (3) | C55—C56—C57—C58 | −177.6 (7) |
C9—C4—C5—C10 | 172.1 (4) | C61—C56—C57—C58 | 0.1 (9) |
C3—C4—C5—C10 | −0.9 (6) | C56—C57—C58—C59 | 0.9 (10) |
C4—C5—C6—C7 | 1.0 (6) | C57—C58—C59—C60 | −2.7 (11) |
C10—C5—C6—C7 | −176.1 (4) | C58—C59—C60—C61 | 3.1 (10) |
C5—C6—C7—C8 | 2.3 (6) | C59—C60—C61—C56 | −2.2 (9) |
C5—C6—C7—C11 | −177.8 (4) | C55—C56—C61—C60 | 178.1 (7) |
C6—C7—C8—C9 | −1.6 (7) | C57—C56—C61—C60 | 0.6 (9) |
C11—C7—C8—C9 | 178.4 (4) | C2—C3—N1—N2 | 0.7 (4) |
C7—C8—C9—C4 | −2.2 (7) | C4—C3—N1—N2 | −176.9 (4) |
C7—C8—C9—C12 | 177.4 (4) | C2—C3—N1—Ti1 | −174.2 (3) |
C5—C4—C9—C8 | 5.5 (6) | C4—C3—N1—Ti1 | 8.2 (7) |
C3—C4—C9—C8 | 178.5 (4) | C2—C1—N2—N1 | 0.6 (5) |
C5—C4—C9—C12 | −174.1 (4) | C2—C1—N2—B1 | 176.6 (4) |
C3—C4—C9—C12 | −1.1 (6) | C3—N1—N2—C1 | −0.8 (4) |
N4—C13—C14—C15 | −0.3 (4) | Ti1—N1—N2—C1 | 175.3 (3) |
C13—C14—C15—N3 | 0.6 (4) | C3—N1—N2—B1 | −177.0 (3) |
C13—C14—C15—C16 | −171.9 (4) | Ti1—N1—N2—B1 | −0.9 (4) |
N3—C15—C16—C17 | 98.1 (5) | N6—B1—N2—C1 | −113.5 (4) |
C14—C15—C16—C17 | −90.7 (5) | N4—B1—N2—C1 | 127.3 (4) |
N3—C15—C16—C21 | −87.2 (5) | N6—B1—N2—N1 | 62.0 (4) |
C14—C15—C16—C21 | 84.0 (5) | N4—B1—N2—N1 | −57.2 (4) |
C21—C16—C17—C18 | 4.9 (5) | C14—C15—N3—N4 | −0.7 (4) |
C15—C16—C17—C18 | 179.6 (4) | C16—C15—N3—N4 | 171.8 (3) |
C21—C16—C17—C22 | −174.4 (4) | C14—C15—N3—Ti1 | 173.2 (3) |
C15—C16—C17—C22 | 0.2 (6) | C16—C15—N3—Ti1 | −14.3 (6) |
C16—C17—C18—C19 | −0.7 (6) | C14—C13—N4—N3 | −0.1 (4) |
C22—C17—C18—C19 | 178.7 (4) | C14—C13—N4—B1 | 166.2 (4) |
C17—C18—C19—C20 | −3.1 (6) | C15—N3—N4—C13 | 0.5 (4) |
C17—C18—C19—C23 | 177.1 (4) | Ti1—N3—N4—C13 | −174.5 (2) |
C18—C19—C20—C21 | 2.7 (6) | C15—N3—N4—B1 | −167.0 (3) |
C23—C19—C20—C21 | −177.6 (4) | Ti1—N3—N4—B1 | 18.0 (4) |
C19—C20—C21—C16 | 1.6 (6) | N6—B1—N4—C13 | 125.7 (4) |
C19—C20—C21—C24 | −176.8 (4) | N2—B1—N4—C13 | −116.7 (4) |
C17—C16—C21—C20 | −5.4 (5) | N6—B1—N4—N3 | −69.3 (4) |
C15—C16—C21—C20 | 179.6 (3) | N2—B1—N4—N3 | 48.3 (4) |
C17—C16—C21—C24 | 173.0 (3) | C26—C25—N5—N6 | −0.7 (4) |
C15—C16—C21—C24 | −2.0 (5) | C26—C25—N5—Ti1 | −179.7 (3) |
N5—C25—C26—C27 | 0.0 (5) | C26—C27—N6—N5 | −1.1 (4) |
C25—C26—C27—N6 | 0.6 (4) | C28—C27—N6—N5 | 178.4 (3) |
C25—C26—C27—C28 | −178.8 (4) | C26—C27—N6—B1 | −168.7 (4) |
N6—C27—C28—C29 | −102.2 (4) | C28—C27—N6—B1 | 10.8 (6) |
C26—C27—C28—C29 | 77.2 (6) | C25—N5—N6—C27 | 1.1 (4) |
N6—C27—C28—C33 | 76.0 (5) | Ti1—N5—N6—C27 | −179.8 (2) |
C26—C27—C28—C33 | −104.6 (5) | C25—N5—N6—B1 | 170.7 (3) |
C33—C28—C29—C30 | 0.2 (6) | Ti1—N5—N6—B1 | −10.1 (4) |
C27—C28—C29—C30 | 178.5 (4) | N2—B1—N6—C27 | 110.9 (4) |
C33—C28—C29—C34 | −176.7 (4) | N4—B1—N6—C27 | −130.2 (4) |
C27—C28—C29—C34 | 1.6 (6) | N2—B1—N6—N5 | −56.0 (4) |
C28—C29—C30—C31 | −0.4 (6) | N4—B1—N6—N5 | 62.8 (4) |
C34—C29—C30—C31 | 176.5 (4) | C42—C37—O1—Ti1 | 92.2 (5) |
C29—C30—C31—C32 | 0.9 (6) | C38—C37—O1—Ti1 | −84.6 (5) |
C29—C30—C31—C35 | −177.5 (4) | C37—O1—Ti1—N5 | −59.6 (4) |
C30—C31—C32—C33 | −1.2 (6) | C37—O1—Ti1—N3 | −147.6 (4) |
C35—C31—C32—C33 | 177.2 (4) | C37—O1—Ti1—Cl1 | 120.5 (4) |
C31—C32—C33—C28 | 1.1 (6) | C37—O1—Ti1—Cl2 | 24.5 (4) |
C31—C32—C33—C36 | −177.9 (4) | C37—O1—Ti1—N1 | −84.1 (7) |
C29—C28—C33—C32 | −0.5 (6) | C25—N5—Ti1—O1 | 55.6 (3) |
C27—C28—C33—C32 | −178.8 (3) | N6—N5—Ti1—O1 | −123.3 (3) |
C29—C28—C33—C36 | 178.4 (4) | C25—N5—Ti1—N3 | 151.3 (3) |
C27—C28—C33—C36 | 0.2 (6) | N6—N5—Ti1—N3 | −27.6 (3) |
O1—C37—C38—C39 | 156.0 (3) | C25—N5—Ti1—Cl1 | −125.0 (4) |
C42—C37—C38—C39 | −20.8 (5) | N6—N5—Ti1—Cl1 | 56.2 (5) |
O1—C37—C38—C51 | −29.7 (5) | C25—N5—Ti1—Cl2 | −38.8 (3) |
C42—C37—C38—C51 | 153.5 (3) | N6—N5—Ti1—Cl2 | 142.3 (3) |
C37—C38—C39—C40 | 5.3 (6) | C25—N5—Ti1—N1 | −129.4 (3) |
C51—C38—C39—C40 | −169.3 (4) | N6—N5—Ti1—N1 | 51.7 (3) |
C38—C39—C40—C41 | 9.7 (6) | C15—N3—Ti1—O1 | −59.6 (3) |
C38—C39—C40—C47 | −171.7 (4) | N4—N3—Ti1—O1 | 113.7 (2) |
C39—C40—C41—C42 | −10.2 (6) | C15—N3—Ti1—N5 | −150.3 (3) |
C47—C40—C41—C42 | 171.2 (4) | N4—N3—Ti1—N5 | 22.9 (2) |
C40—C41—C42—C37 | −4.5 (6) | C15—N3—Ti1—Cl1 | 42.7 (3) |
C40—C41—C42—C43 | 165.5 (4) | N4—N3—Ti1—Cl1 | −144.1 (2) |
O1—C37—C42—C41 | −156.4 (3) | C15—N3—Ti1—Cl2 | 158.3 (3) |
C38—C37—C42—C41 | 20.4 (5) | N4—N3—Ti1—Cl2 | −28.4 (5) |
O1—C37—C42—C43 | 34.8 (5) | C15—N3—Ti1—N1 | 131.3 (3) |
C38—C37—C42—C43 | −148.4 (4) | N4—N3—Ti1—N1 | −55.4 (2) |
C41—C42—C43—C46 | 161.8 (3) | C3—N1—Ti1—O1 | 155.7 (5) |
C37—C42—C43—C46 | −29.5 (5) | N2—N1—Ti1—O1 | −18.8 (7) |
C41—C42—C43—C44 | −79.2 (4) | C3—N1—Ti1—N5 | 130.7 (4) |
C37—C42—C43—C44 | 89.6 (4) | N2—N1—Ti1—N5 | −43.8 (2) |
C41—C42—C43—C45 | 38.8 (5) | C3—N1—Ti1—N3 | −139.2 (4) |
C37—C42—C43—C45 | −152.4 (4) | N2—N1—Ti1—N3 | 46.3 (2) |
C39—C40—C47—C48 | 110.5 (6) | C3—N1—Ti1—Cl1 | −48.3 (4) |
C41—C40—C47—C48 | −70.9 (6) | N2—N1—Ti1—Cl1 | 137.2 (2) |
C39—C40—C47—C49 | −125.4 (6) | C3—N1—Ti1—Cl2 | 46.6 (4) |
C41—C40—C47—C49 | 53.1 (6) | N2—N1—Ti1—Cl2 | −127.9 (2) |