research communications
Crystal structures of the Lewis acid–base adducts {[(C6H11)2N]3Ti–LB}+[MeB(C6F5)3]−·1.5C7H8; LB = (C6H5)3PO (1), p-F—C6H4CN (2)
aCarl von Ossietzky Universität Oldenburg, Fak. V, Institut für Chemie, Carl-von-Ossietzky-Strasse 9-11, D-26129 Oldenburg, Germany
*Correspondence e-mail: ruediger.beckhaus@uni-oldenburg.de
The reaction of [(C6H11)2N]3Ti—CH3 with the B(C6F5)3, followed by addition of the Lewis bases (C6H5)3PO and p-F—C6H4CN led to the complex salts tris(dicyclohexylamido)(triphenylphosphine oxide)titanium methyltris(pentafluorophenyl)borate toluene sesquisolvate, [Ti(C12H22N)3(C18H15OP)](C19H3F15B)·1.5C7H8, (1), and tris(dicyclohexylamido)(4-fluorobenzonitrile)titanium methyltris(pentafluorophenyl)borate toluene sesquisolvate, [Ti(C12H22N)3(C7H4FN)](C19H3F15B)·1.5C7H8, (2), both crystallizing with 1.5 equivalents of toluene solvent molecules. The Lewis acid–base adducts (1) and (2) can be described by dative donor bonds. The packing of the complex cations, anions and solvent molecules in the is consolidated by an intricate three-dimensional network of non-classical C—H⋯F interactions. Disorder of some of the cyclohexyl groups and the toluene solvent molecules is observed.
Keywords: crystal structure; titanium; lewis acidity; disorder; C—H⋯F hydrogen-bonding.
1. Chemical context
Highly electrophilic d0 cations of group 4 metals are known as strong Lewis acids (Bochmann, 2010). Among various other applications, Lewis acids are used in reactions to activate small molecules or in the catalysis of chemical reactions (Corma & García, 2003). The use of a in a catalytic reaction requires knowledge of its strength (Greb, 2018). There are now many different ways of determining the of a compound. The best known is the Gutmann–Beckett method (Mayer et al., 1975). Another possibility is the use of para-fluorobenzonitrile (Künzler et al., 2019). In this context, we report here syntheses and crystal structures of the Lewis acid-base adducts derived from TiIV as the {[(C6H11)2N]3TiOP(C6H5)3}+[H3CB(C6F5)3]−·1.5C7H8 (1) and {[(C6H11)2N]3TiNC7H4F}+[H3CB(C6F5)3]−·1.5C7H8 (2).
2. Structural commentary
In compound (1), the titanium(IV) atom is coordinated by three N atoms and one O atom in a slightly distorted tetrahedral fashion (Fig. 1) with bond angles around titanium(IV) ranging from 105.94 (4) to 112.06 (4)°. The Ti—O bond length [1.9782 (8) Å] is in the range of a single bond (1.99 Å), similar to titanium–triphenylphosphane adducts (Pyykkö & Atsumi, 2009; Brock et al., 1985). The Ti—O—P angle amounts to 170.99 (5)° and thus indicates a bonding situation deviating only slightly from linearity. As a result of the coordination of the triphenylphosphine oxide ligand to the central titanium atom, the O—P bond [1.5269 (8) Å] is widened compared to the O—P bond in the free phosphine oxide [1.491 Å; Brock et al., 1985). The angular sums around the nitrogen atoms reveal a trigonal–planar environment in each case, with values of 359.9° for N1, 359.7° for N2 and 360.0° for N3 (using only the major component of the disordered ligand for calculation).
In compound (2), the titanium(IV) atom is coordinated by four N atoms in a likewise slightly distorted tetrahedral fashion (Fig. 2) with bond angles around titanium(IV) ranging from 104.66 (4) to 113.62 (4)°. The Ti1—N4 bond length of 2.1608 (9) Å to the N≡C group of the para-fluorobenzonitrile ligand is in the range of a (Pyykkö & Atsumi, 2009), and by far greater than the other three Ti—N bonds (≃ 1.89 Å), which are in the range of shortened single bonds. The Ti1—N4—C37 angle [175.04 (9)°] and the N4—C37—C38 angle [179.25 (12)°] indicate a nearly linear arrangement of the Ti—N≡C—C fragment. The trigonal-planar environment of the three nitrogen atoms of the amido ligands is described by the angle sums N1 = 359.3° (using only the major component of the disordered ligand for calculation), N2 = 359.9° and N3 = 360.0°.
3. Supramolecular features
Compounds (1) and (2) each crystallize with 1.5 equivalents of toluene per formula unit, all of them disordered. An intricate three-dimensional network of non-classical C—H⋯F interactions is formed in the crystals of (1) and (2), involving the C—H groups of both cations and solvent molecules as donors, and some F atoms of the [H3CB(C6F5)3]− anions as acceptors (Figs. 3, 4). Numerical data of these interactions are compiled in Tables 1 and 2.
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4. Synthesis and crystallization
All reactions were carried out under a dry nitrogen atmosphere using Schlenk techniques or in a et al., 2016). The cationic titanium complex was dissolved in 3 ml of toluene, the respective base added and stirred at room temperature for 16 h. Afterwards, the solvent was removed by evaporation. Single crystals of compound (1) and (2) were obtained from a of toluene at 243 K.
Solvents were dried according to standard procedures over Na/K alloy with benzophenone as an indicator and distilled under a nitrogen atmosphere. The cationic titanium complex was synthesized by reacting tris-(dicyclohexylamido)methyltitanium and tris-pentafluorphenylborane (Adler5. Refinement
Crystal data, data collection and structure . Hydrogen atoms attached to carbon were placed in idealized positions and refined with a riding model. Compound (1) shows disorder of one cyclohexyl residue (C25 to C30), located at N3, over two sets of sites, with refined site occupancy factors 0.87:0.13. Compound (2) shows disorder of two of the six cyclohexyl residues (C7–C12; C32–C36), located at the N1 and N3 atoms, respectively, with refined site occupation factors of 0.76:0.24 and 0.85:0.15. No restraints or constraints were applied during the of this kind of disorder. All non-H atoms were refined anisotropically with the exception of the minor components of the disordered parts, which have been refined isotropically. In addition, the toluene solvent molecule in compounds (1) and (2) are disordered. In (1), one toluene molecule (C81–C87) is equally disordered over an inversion centre, and one (C74–C80) over two sets of sites, with refined site occupation factors of 0.764 (4):0.236 (4). In (2), one toluene molecule (C63–C69) is disordered over two sets of sites, the site occupancy was constrained to 0.5 for each component. The other toluene molecule (C70–C76) is disordered over two sets of sites with refined occupation factors of 0.29 (3):0.210 (3), both of which are additionally disordered over an inversion centre, resulting in a disorder over four sites.
details are summarized in Table 3
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Supporting information
https://doi.org/10.1107/S2056989022007952/wm5649sup1.cif
contains datablocks 1, 2. DOI:Structure factors: contains datablock 1. DOI: https://doi.org/10.1107/S2056989022007952/wm56491sup2.hkl
Structure factors: contains datablock 2. DOI: https://doi.org/10.1107/S2056989022007952/wm56492sup3.hkl
For both structures, data collection: APEX3 (Bruker, 2018); cell
SAINT (Bruker, 2018); data reduction: SAINT (Bruker, 2018); program(s) used to solve structure: SHELXS (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); software used to prepare material for publication: publCIF (Westrip, 2010).[Ti(C12H22N)3(C18H15OP)](C19H3F15B)·1.5C7H8 | Z = 2 |
Mr = 1532.31 | F(000) = 1606 |
Triclinic, P1 | Dx = 1.355 Mg m−3 |
a = 13.8643 (5) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 14.3017 (5) Å | Cell parameters from 9161 reflections |
c = 20.0502 (7) Å | θ = 2.4–34.2° |
α = 86.4852 (13)° | µ = 0.22 mm−1 |
β = 80.0328 (13)° | T = 100 K |
γ = 73.6493 (12)° | Block, yellow |
V = 3756.9 (2) Å3 | 0.15 × 0.08 × 0.07 mm |
Bruker Photon III CPAD diffractometer | 27967 reflections with I > 2σ(I) |
Radiation source: IµS microfocus | Rint = 0.045 |
φ and ω scans | θmax = 35.0°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | h = −22→22 |
Tmin = 0.958, Tmax = 1.000 | k = −23→23 |
327929 measured reflections | l = −32→32 |
33017 independent 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)] = 0.052 | Hydrogen site location: difference Fourier map |
wR(F2) = 0.130 | H-atom parameters constrained |
S = 1.10 | w = 1/[σ2(Fo2) + (0.050P)2 + 2.P] where P = (Fo2 + 2Fc2)/3 |
33017 reflections | (Δ/σ)max = 0.002 |
1028 parameters | Δρmax = 1.00 e Å−3 |
0 restraints | Δρmin = −0.60 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ti1 | 0.18373 (2) | 0.73812 (2) | 0.28951 (2) | 0.01089 (3) | |
P1 | 0.39386 (2) | 0.83191 (2) | 0.27325 (2) | 0.01232 (5) | |
O1 | 0.29851 (6) | 0.79577 (6) | 0.28627 (4) | 0.01511 (13) | |
N1 | 0.22191 (7) | 0.63370 (6) | 0.22745 (4) | 0.01358 (14) | |
N2 | 0.13961 (6) | 0.69553 (6) | 0.37850 (4) | 0.01278 (14) | |
N3 | 0.06758 (7) | 0.83131 (6) | 0.26314 (5) | 0.01459 (15) | |
C1 | 0.27392 (8) | 0.66344 (8) | 0.16157 (5) | 0.01627 (17) | |
H1 | 0.268489 | 0.734286 | 0.164834 | 0.020* | |
C2 | 0.22418 (10) | 0.65274 (10) | 0.10092 (6) | 0.0228 (2) | |
H2A | 0.224265 | 0.583917 | 0.097677 | 0.027* | |
H2B | 0.152446 | 0.693057 | 0.108088 | 0.027* | |
C3 | 0.28018 (13) | 0.68405 (12) | 0.03472 (7) | 0.0330 (3) | |
H3A | 0.246831 | 0.675068 | −0.003333 | 0.040* | |
H3B | 0.276138 | 0.754076 | 0.036657 | 0.040* | |
C4 | 0.39139 (13) | 0.62480 (13) | 0.02228 (7) | 0.0346 (3) | |
H4A | 0.426382 | 0.646969 | −0.020474 | 0.041* | |
H4B | 0.395683 | 0.555153 | 0.017705 | 0.041* | |
C5 | 0.44403 (11) | 0.63667 (11) | 0.08093 (7) | 0.0284 (3) | |
H5A | 0.446256 | 0.705116 | 0.082157 | 0.034* | |
H5B | 0.515049 | 0.594629 | 0.073452 | 0.034* | |
C6 | 0.38837 (9) | 0.60945 (9) | 0.14907 (6) | 0.01980 (19) | |
H6A | 0.420353 | 0.624747 | 0.185970 | 0.024* | |
H6B | 0.396545 | 0.538357 | 0.150534 | 0.024* | |
C7 | 0.21749 (8) | 0.53150 (7) | 0.22859 (6) | 0.01637 (17) | |
H7 | 0.264945 | 0.498732 | 0.188091 | 0.020* | |
C8 | 0.11123 (9) | 0.52357 (8) | 0.22391 (6) | 0.01985 (19) | |
H8A | 0.090058 | 0.555784 | 0.181602 | 0.024* | |
H8B | 0.061981 | 0.557731 | 0.262533 | 0.024* | |
C9 | 0.10943 (11) | 0.41712 (10) | 0.22469 (8) | 0.0289 (3) | |
H9A | 0.039123 | 0.414366 | 0.223770 | 0.035* | |
H9B | 0.153540 | 0.384673 | 0.183626 | 0.035* | |
C10 | 0.14631 (13) | 0.36288 (10) | 0.28744 (8) | 0.0331 (3) | |
H10A | 0.148711 | 0.293324 | 0.284938 | 0.040* | |
H10B | 0.097784 | 0.390419 | 0.328355 | 0.040* | |
C11 | 0.25238 (12) | 0.37128 (9) | 0.29298 (7) | 0.0285 (3) | |
H11A | 0.272415 | 0.340246 | 0.335865 | 0.034* | |
H11B | 0.302498 | 0.336208 | 0.255056 | 0.034* | |
C12 | 0.25404 (10) | 0.47751 (8) | 0.29113 (6) | 0.0209 (2) | |
H12A | 0.210011 | 0.510412 | 0.332070 | 0.025* | |
H12B | 0.324353 | 0.480307 | 0.291971 | 0.025* | |
C13 | 0.22782 (8) | 0.66381 (7) | 0.41487 (5) | 0.01345 (16) | |
H13 | 0.289184 | 0.654740 | 0.378798 | 0.016* | |
C14 | 0.24348 (8) | 0.56645 (8) | 0.45425 (5) | 0.01650 (17) | |
H14A | 0.190653 | 0.572927 | 0.495135 | 0.020* | |
H14B | 0.237338 | 0.515166 | 0.425556 | 0.020* | |
C15 | 0.34950 (9) | 0.53808 (9) | 0.47484 (6) | 0.0211 (2) | |
H15A | 0.360253 | 0.474906 | 0.499623 | 0.025* | |
H15B | 0.401881 | 0.529853 | 0.433634 | 0.025* | |
C16 | 0.36197 (9) | 0.61511 (10) | 0.51958 (6) | 0.0229 (2) | |
H16A | 0.432541 | 0.596693 | 0.529360 | 0.027* | |
H16B | 0.315126 | 0.617890 | 0.563153 | 0.027* | |
C17 | 0.33926 (9) | 0.71536 (9) | 0.48515 (6) | 0.0206 (2) | |
H17A | 0.392960 | 0.715551 | 0.445584 | 0.025* | |
H17B | 0.340164 | 0.764965 | 0.517195 | 0.025* | |
C18 | 0.23552 (8) | 0.74182 (8) | 0.46184 (6) | 0.01700 (18) | |
H18A | 0.224662 | 0.805365 | 0.437536 | 0.020* | |
H18B | 0.181264 | 0.748616 | 0.501919 | 0.020* | |
C19 | 0.03521 (8) | 0.69972 (8) | 0.41294 (5) | 0.01412 (16) | |
H19 | −0.011166 | 0.741660 | 0.383214 | 0.017* | |
C20 | 0.01124 (8) | 0.60065 (8) | 0.41753 (6) | 0.01755 (18) | |
H20A | 0.033415 | 0.568953 | 0.372809 | 0.021* | |
H20B | 0.049367 | 0.557822 | 0.450487 | 0.021* | |
C21 | −0.10304 (9) | 0.61381 (9) | 0.43976 (6) | 0.0209 (2) | |
H21A | −0.140678 | 0.652796 | 0.405106 | 0.025* | |
H21B | −0.116775 | 0.549250 | 0.443456 | 0.025* | |
C22 | −0.14084 (9) | 0.66486 (10) | 0.50781 (6) | 0.0245 (2) | |
H22A | −0.110029 | 0.621966 | 0.543659 | 0.029* | |
H22B | −0.215737 | 0.677482 | 0.519085 | 0.029* | |
C23 | −0.11296 (9) | 0.76103 (10) | 0.50566 (7) | 0.0244 (2) | |
H23A | −0.133469 | 0.790155 | 0.551253 | 0.029* | |
H23B | −0.151090 | 0.806881 | 0.474083 | 0.029* | |
C24 | 0.00140 (8) | 0.74707 (8) | 0.48285 (6) | 0.01853 (18) | |
H24A | 0.039743 | 0.705173 | 0.516088 | 0.022* | |
H24B | 0.016393 | 0.811001 | 0.480693 | 0.022* | |
C25A | 0.02967 (11) | 0.93444 (9) | 0.28598 (7) | 0.0167 (2) | 0.872 (3) |
H25A | −0.040809 | 0.960850 | 0.275167 | 0.020* | 0.872 (3) |
C26A | 0.02251 (15) | 0.94324 (11) | 0.36217 (8) | 0.0304 (4) | 0.872 (3) |
H26A | 0.090977 | 0.916063 | 0.374829 | 0.036* | 0.872 (3) |
H26B | −0.022496 | 0.904829 | 0.386210 | 0.036* | 0.872 (3) |
C27A | −0.0198 (2) | 1.05016 (14) | 0.38418 (10) | 0.0350 (5) | 0.872 (3) |
H27A | −0.091268 | 1.074648 | 0.376503 | 0.042* | 0.872 (3) |
H27B | −0.019407 | 1.053797 | 0.433283 | 0.042* | 0.872 (3) |
C28A | 0.04142 (18) | 1.11465 (12) | 0.34602 (11) | 0.0373 (4) | 0.872 (3) |
H28A | 0.110597 | 1.095878 | 0.358230 | 0.045* | 0.872 (3) |
H28B | 0.008383 | 1.183299 | 0.359195 | 0.045* | 0.872 (3) |
C29A | 0.04929 (14) | 1.10559 (11) | 0.27040 (10) | 0.0311 (4) | 0.872 (3) |
H29A | 0.092797 | 1.145551 | 0.246529 | 0.037* | 0.872 (3) |
H29B | −0.019301 | 1.130965 | 0.257629 | 0.037* | 0.872 (3) |
C30A | 0.09460 (15) | 0.99918 (14) | 0.24809 (14) | 0.0224 (3) | 0.872 (3) |
H30A | 0.165164 | 0.975131 | 0.257698 | 0.027* | 0.872 (3) |
H30B | 0.096964 | 0.995259 | 0.198687 | 0.027* | 0.872 (3) |
C25B | 0.0604 (9) | 0.9168 (8) | 0.3028 (6) | 0.0205 (18)* | 0.128 (3) |
H25B | 0.105441 | 0.893450 | 0.337856 | 0.025* | 0.128 (3) |
C26B | −0.0456 (10) | 0.9620 (10) | 0.3405 (7) | 0.035 (3)* | 0.128 (3) |
H26C | −0.070380 | 0.910254 | 0.367030 | 0.042* | 0.128 (3) |
H26D | −0.091527 | 0.988301 | 0.307015 | 0.042* | 0.128 (3) |
C27B | −0.0524 (12) | 1.0439 (14) | 0.3885 (10) | 0.033 (4)* | 0.128 (3) |
H27C | −0.012487 | 1.018548 | 0.425409 | 0.040* | 0.128 (3) |
H27D | −0.124075 | 1.074429 | 0.408735 | 0.040* | 0.128 (3) |
C28B | −0.0055 (15) | 1.1207 (13) | 0.3417 (9) | 0.047 (4)* | 0.128 (3) |
H28C | −0.051836 | 1.150061 | 0.308917 | 0.057* | 0.128 (3) |
H28D | −0.003997 | 1.173647 | 0.370680 | 0.057* | 0.128 (3) |
C29B | 0.0984 (10) | 1.0802 (10) | 0.3034 (7) | 0.037 (3)* | 0.128 (3) |
H29C | 0.148550 | 1.060042 | 0.334833 | 0.044* | 0.128 (3) |
H29D | 0.117986 | 1.129536 | 0.271274 | 0.044* | 0.128 (3) |
C30B | 0.0950 (14) | 0.9918 (13) | 0.2651 (8) | 0.024 (4)* | 0.128 (3) |
H30C | 0.050790 | 1.016111 | 0.230332 | 0.028* | 0.128 (3) |
H30D | 0.164545 | 0.962043 | 0.240791 | 0.028* | 0.128 (3) |
C31 | 0.00393 (8) | 0.80786 (8) | 0.21756 (6) | 0.01763 (18) | |
H31 | 0.039993 | 0.740556 | 0.200795 | 0.021* | |
C32 | −0.10107 (9) | 0.80337 (9) | 0.25524 (6) | 0.0216 (2) | |
H32A | −0.092285 | 0.757197 | 0.294026 | 0.026* | |
H32B | −0.140057 | 0.868514 | 0.273205 | 0.026* | |
C33 | −0.16072 (11) | 0.77042 (12) | 0.20778 (8) | 0.0322 (3) | |
H33A | −0.125158 | 0.702644 | 0.193564 | 0.039* | |
H33B | −0.229385 | 0.771453 | 0.232384 | 0.039* | |
C34 | −0.17091 (12) | 0.83629 (13) | 0.14553 (8) | 0.0364 (3) | |
H34A | −0.206840 | 0.811739 | 0.114880 | 0.044* | |
H34B | −0.211898 | 0.902895 | 0.159342 | 0.044* | |
C35 | −0.06702 (11) | 0.83962 (12) | 0.10843 (7) | 0.0312 (3) | |
H35A | −0.075482 | 0.884664 | 0.069022 | 0.037* | |
H35B | −0.028422 | 0.773940 | 0.091256 | 0.037* | |
C36 | −0.00646 (10) | 0.87351 (10) | 0.15456 (6) | 0.0245 (2) | |
H36A | 0.062078 | 0.871848 | 0.129452 | 0.029* | |
H36B | −0.041611 | 0.941547 | 0.168353 | 0.029* | |
C37 | 0.43656 (8) | 0.84548 (8) | 0.18492 (5) | 0.01613 (17) | |
C38 | 0.36575 (10) | 0.89837 (9) | 0.14514 (6) | 0.0222 (2) | |
H38 | 0.295837 | 0.921024 | 0.164381 | 0.027* | |
C39 | 0.39753 (12) | 0.91783 (10) | 0.07746 (6) | 0.0283 (3) | |
H39 | 0.349574 | 0.954707 | 0.050574 | 0.034* | |
C40 | 0.49955 (12) | 0.88330 (10) | 0.04912 (6) | 0.0283 (3) | |
H40 | 0.521204 | 0.896258 | 0.002747 | 0.034* | |
C41 | 0.56970 (11) | 0.83010 (11) | 0.08824 (7) | 0.0270 (2) | |
H41 | 0.639241 | 0.806355 | 0.068416 | 0.032* | |
C42 | 0.53928 (9) | 0.81102 (9) | 0.15645 (6) | 0.0212 (2) | |
H42 | 0.587761 | 0.775027 | 0.183283 | 0.025* | |
C43 | 0.49374 (8) | 0.75095 (7) | 0.31144 (5) | 0.01471 (16) | |
C44 | 0.50403 (8) | 0.65073 (8) | 0.31449 (6) | 0.01741 (18) | |
H44 | 0.459325 | 0.625060 | 0.294935 | 0.021* | |
C45 | 0.57986 (9) | 0.58876 (9) | 0.34621 (6) | 0.0217 (2) | |
H45 | 0.586608 | 0.520723 | 0.348843 | 0.026* | |
C46 | 0.64578 (9) | 0.62661 (10) | 0.37407 (6) | 0.0235 (2) | |
H46 | 0.697564 | 0.584098 | 0.395687 | 0.028* | |
C47 | 0.63673 (9) | 0.72583 (10) | 0.37063 (7) | 0.0240 (2) | |
H47 | 0.682418 | 0.750974 | 0.389543 | 0.029* | |
C48 | 0.56067 (9) | 0.78836 (9) | 0.33944 (6) | 0.01974 (19) | |
H48 | 0.554115 | 0.856366 | 0.337134 | 0.024* | |
C49 | 0.36942 (8) | 0.94788 (7) | 0.31135 (5) | 0.01411 (16) | |
C50 | 0.33452 (10) | 0.95522 (8) | 0.38112 (6) | 0.0202 (2) | |
H50 | 0.322453 | 0.900095 | 0.406409 | 0.024* | |
C51 | 0.31750 (10) | 1.04274 (8) | 0.41345 (6) | 0.0210 (2) | |
H51 | 0.293285 | 1.047817 | 0.460765 | 0.025* | |
C52 | 0.33600 (9) | 1.12289 (8) | 0.37640 (7) | 0.0211 (2) | |
H52 | 0.323169 | 1.183218 | 0.398336 | 0.025* | |
C53 | 0.37304 (11) | 1.11543 (9) | 0.30764 (7) | 0.0251 (2) | |
H53 | 0.386772 | 1.170282 | 0.282831 | 0.030* | |
C54 | 0.39024 (9) | 1.02796 (8) | 0.27472 (6) | 0.0202 (2) | |
H54 | 0.415988 | 1.022838 | 0.227595 | 0.024* | |
F1 | 0.86289 (8) | 0.23884 (8) | 0.15471 (6) | 0.0434 (2) | |
F2 | 0.93523 (10) | 0.13184 (10) | 0.04461 (7) | 0.0578 (3) | |
F3 | 0.82569 (11) | 0.02381 (8) | 0.00024 (5) | 0.0538 (3) | |
F4 | 0.64270 (11) | 0.01982 (8) | 0.07450 (5) | 0.0518 (3) | |
F5 | 0.56753 (9) | 0.12686 (8) | 0.18431 (5) | 0.0424 (2) | |
F6 | 0.72872 (8) | 0.06269 (7) | 0.28033 (5) | 0.0397 (2) | |
F7 | 0.66236 (10) | −0.01679 (7) | 0.39566 (6) | 0.0467 (3) | |
F8 | 0.51309 (9) | 0.09344 (8) | 0.48955 (5) | 0.0409 (2) | |
F9 | 0.43106 (7) | 0.28459 (7) | 0.46298 (4) | 0.03347 (19) | |
F10 | 0.49707 (7) | 0.36744 (6) | 0.34873 (4) | 0.02749 (16) | |
F11 | 0.78875 (7) | 0.25151 (7) | 0.33386 (5) | 0.03436 (19) | |
F12 | 0.88489 (7) | 0.37892 (8) | 0.35793 (5) | 0.0385 (2) | |
F13 | 0.86846 (7) | 0.54676 (7) | 0.28376 (5) | 0.0348 (2) | |
F14 | 0.75070 (9) | 0.58404 (7) | 0.18391 (6) | 0.0439 (2) | |
F15 | 0.65663 (9) | 0.45785 (7) | 0.15716 (5) | 0.0412 (2) | |
C55 | 0.70693 (11) | 0.19516 (9) | 0.17360 (7) | 0.0255 (2) | |
C56 | 0.80222 (12) | 0.18848 (10) | 0.13668 (8) | 0.0301 (3) | |
C57 | 0.84316 (13) | 0.13138 (11) | 0.07902 (8) | 0.0360 (3) | |
C58 | 0.78821 (16) | 0.07678 (11) | 0.05702 (8) | 0.0388 (4) | |
C59 | 0.69526 (15) | 0.07655 (11) | 0.09369 (7) | 0.0362 (3) | |
C60 | 0.65791 (13) | 0.13375 (10) | 0.15005 (7) | 0.0311 (3) | |
C61 | 0.61327 (10) | 0.21929 (9) | 0.30580 (6) | 0.0215 (2) | |
C62 | 0.65280 (11) | 0.12165 (10) | 0.32273 (7) | 0.0272 (2) | |
C63 | 0.62040 (13) | 0.07831 (10) | 0.38313 (8) | 0.0302 (3) | |
C64 | 0.54540 (12) | 0.13302 (10) | 0.43069 (7) | 0.0279 (3) | |
C65 | 0.50426 (10) | 0.23019 (10) | 0.41692 (6) | 0.0242 (2) | |
C66 | 0.53907 (10) | 0.27061 (9) | 0.35634 (6) | 0.0215 (2) | |
C67 | 0.71135 (9) | 0.34890 (9) | 0.24661 (6) | 0.0213 (2) | |
C68 | 0.77432 (9) | 0.33369 (9) | 0.29563 (7) | 0.0233 (2) | |
C69 | 0.82748 (10) | 0.39763 (10) | 0.30847 (7) | 0.0260 (2) | |
C70 | 0.82006 (10) | 0.48246 (10) | 0.27078 (7) | 0.0265 (2) | |
C71 | 0.76040 (11) | 0.50096 (10) | 0.22072 (8) | 0.0285 (3) | |
C72 | 0.70896 (11) | 0.43481 (10) | 0.20934 (7) | 0.0261 (2) | |
C73 | 0.53849 (11) | 0.33612 (11) | 0.20648 (8) | 0.0295 (3) | |
H73A | 0.488147 | 0.298778 | 0.216137 | 0.044* | |
H73B | 0.552898 | 0.347609 | 0.157545 | 0.044* | |
H73C | 0.511496 | 0.398750 | 0.229659 | 0.044* | |
B1 | 0.64436 (11) | 0.27427 (10) | 0.23356 (7) | 0.0219 (2) | |
C74A | 0.21455 (17) | 0.22739 (16) | 0.07877 (11) | 0.0353 (5) | 0.764 (4) |
C75A | 0.2932 (2) | 0.19832 (19) | 0.11473 (13) | 0.0451 (7) | 0.764 (4) |
H75A | 0.299020 | 0.140843 | 0.141923 | 0.054* | 0.764 (4) |
C76A | 0.3634 (2) | 0.2484 (3) | 0.11309 (18) | 0.0588 (9) | 0.764 (4) |
H76A | 0.417270 | 0.224698 | 0.138591 | 0.071* | 0.764 (4) |
C77A | 0.3585 (2) | 0.3297 (3) | 0.07669 (18) | 0.0642 (10) | 0.764 (4) |
H77A | 0.407783 | 0.364145 | 0.077302 | 0.077* | 0.764 (4) |
C78A | 0.2859 (2) | 0.36319 (19) | 0.03966 (14) | 0.0496 (7) | 0.764 (4) |
H78A | 0.284443 | 0.420900 | 0.013261 | 0.060* | 0.764 (4) |
C79A | 0.20963 (17) | 0.31452 (19) | 0.03848 (12) | 0.0410 (6) | 0.764 (4) |
H79A | 0.157233 | 0.338941 | 0.011879 | 0.049* | 0.764 (4) |
C80A | 0.1332 (3) | 0.1767 (3) | 0.0810 (2) | 0.0693 (10) | 0.764 (4) |
H80A | 0.070158 | 0.214526 | 0.108354 | 0.104* | 0.764 (4) |
H80B | 0.154952 | 0.111645 | 0.101295 | 0.104* | 0.764 (4) |
H80C | 0.121125 | 0.170821 | 0.034934 | 0.104* | 0.764 (4) |
C74B | 0.2613 (5) | 0.3159 (4) | 0.0373 (3) | 0.058 (3)* | 0.236 (4) |
C75B | 0.1846 (4) | 0.2695 (4) | 0.0431 (3) | 0.0323 (14)* | 0.236 (4) |
H75B | 0.133210 | 0.289779 | 0.015325 | 0.039* | 0.236 (4) |
C76B | 0.1829 (5) | 0.1935 (5) | 0.0896 (3) | 0.058 (2)* | 0.236 (4) |
H76B | 0.130391 | 0.161833 | 0.093526 | 0.069* | 0.236 (4) |
C77B | 0.2580 (6) | 0.1639 (5) | 0.1302 (4) | 0.076 (4)* | 0.236 (4) |
H77B | 0.256854 | 0.111939 | 0.161978 | 0.092* | 0.236 (4) |
C78B | 0.3348 (5) | 0.2102 (6) | 0.1244 (3) | 0.056 (3)* | 0.236 (4) |
H78B | 0.386138 | 0.189990 | 0.152230 | 0.067* | 0.236 (4) |
C79B | 0.3365 (4) | 0.2862 (5) | 0.0780 (3) | 0.0451 (19)* | 0.236 (4) |
H79B | 0.388960 | 0.317936 | 0.074029 | 0.054* | 0.236 (4) |
C80B | 0.2585 (15) | 0.3877 (13) | −0.0088 (10) | 0.107 (6)* | 0.236 (4) |
H80D | 0.298969 | 0.361083 | −0.051955 | 0.161* | 0.236 (4) |
H80E | 0.286539 | 0.436674 | 0.006674 | 0.161* | 0.236 (4) |
H80F | 0.187763 | 0.418033 | −0.014998 | 0.161* | 0.236 (4) |
C81 | 0.0349 (3) | 0.5322 (3) | −0.02186 (17) | 0.0435 (8) | 0.5 |
C82 | 0.0012 (9) | 0.4594 (9) | −0.0452 (6) | 0.075 (4) | 0.5 |
H82 | 0.014630 | 0.445728 | −0.092175 | 0.090* | 0.5 |
C83 | −0.0526 (3) | 0.4059 (4) | 0.0003 (3) | 0.0705 (17) | 0.5 |
H83 | −0.076604 | 0.357109 | −0.016171 | 0.085* | 0.5 |
C84 | −0.0708 (5) | 0.4239 (7) | 0.0686 (5) | 0.063 (2) | 0.5 |
H84 | −0.107429 | 0.387985 | 0.099390 | 0.076* | 0.5 |
C85 | −0.0351 (3) | 0.4949 (3) | 0.09234 (18) | 0.0407 (7) | 0.5 |
H85 | −0.045349 | 0.506993 | 0.139465 | 0.049* | 0.5 |
C86 | 0.0149 (6) | 0.5471 (5) | 0.0468 (3) | 0.0301 (9) | 0.5 |
H86 | 0.037228 | 0.596802 | 0.063584 | 0.036* | 0.5 |
C87 | 0.0926 (8) | 0.5923 (8) | −0.0683 (4) | 0.097 (4) | 0.5 |
H87A | 0.080325 | 0.656210 | −0.048311 | 0.146* | 0.5 |
H87B | 0.069269 | 0.600720 | −0.112305 | 0.146* | 0.5 |
H87C | 0.165601 | 0.558829 | −0.074512 | 0.146* | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ti1 | 0.01189 (7) | 0.01054 (7) | 0.01084 (7) | −0.00382 (5) | −0.00240 (5) | 0.00025 (5) |
P1 | 0.01357 (10) | 0.01121 (10) | 0.01317 (10) | −0.00491 (8) | −0.00254 (8) | 0.00043 (8) |
O1 | 0.0156 (3) | 0.0150 (3) | 0.0169 (3) | −0.0073 (3) | −0.0036 (3) | 0.0008 (3) |
N1 | 0.0161 (4) | 0.0110 (3) | 0.0143 (3) | −0.0046 (3) | −0.0027 (3) | 0.0001 (3) |
N2 | 0.0127 (3) | 0.0141 (3) | 0.0121 (3) | −0.0042 (3) | −0.0028 (3) | 0.0007 (3) |
N3 | 0.0162 (4) | 0.0127 (3) | 0.0153 (4) | −0.0034 (3) | −0.0047 (3) | −0.0006 (3) |
C1 | 0.0206 (4) | 0.0146 (4) | 0.0136 (4) | −0.0047 (3) | −0.0026 (3) | −0.0007 (3) |
C2 | 0.0262 (5) | 0.0260 (5) | 0.0161 (4) | −0.0053 (4) | −0.0060 (4) | −0.0003 (4) |
C3 | 0.0467 (8) | 0.0370 (7) | 0.0159 (5) | −0.0133 (6) | −0.0057 (5) | 0.0045 (5) |
C4 | 0.0439 (8) | 0.0446 (8) | 0.0177 (5) | −0.0215 (7) | 0.0063 (5) | −0.0070 (5) |
C5 | 0.0314 (6) | 0.0341 (7) | 0.0219 (5) | −0.0179 (5) | 0.0064 (5) | −0.0060 (5) |
C6 | 0.0192 (5) | 0.0217 (5) | 0.0186 (5) | −0.0075 (4) | 0.0004 (4) | −0.0029 (4) |
C7 | 0.0182 (4) | 0.0128 (4) | 0.0181 (4) | −0.0049 (3) | −0.0015 (3) | −0.0015 (3) |
C8 | 0.0195 (5) | 0.0199 (5) | 0.0218 (5) | −0.0091 (4) | 0.0003 (4) | −0.0058 (4) |
C9 | 0.0303 (6) | 0.0244 (6) | 0.0349 (7) | −0.0158 (5) | 0.0044 (5) | −0.0106 (5) |
C10 | 0.0432 (8) | 0.0188 (5) | 0.0364 (7) | −0.0161 (5) | 0.0098 (6) | −0.0042 (5) |
C11 | 0.0390 (7) | 0.0120 (4) | 0.0293 (6) | −0.0040 (4) | 0.0028 (5) | 0.0018 (4) |
C12 | 0.0267 (5) | 0.0137 (4) | 0.0210 (5) | −0.0032 (4) | −0.0047 (4) | 0.0012 (4) |
C13 | 0.0133 (4) | 0.0142 (4) | 0.0131 (4) | −0.0040 (3) | −0.0030 (3) | 0.0015 (3) |
C14 | 0.0171 (4) | 0.0149 (4) | 0.0172 (4) | −0.0044 (3) | −0.0033 (3) | 0.0029 (3) |
C15 | 0.0181 (5) | 0.0202 (5) | 0.0227 (5) | −0.0016 (4) | −0.0055 (4) | 0.0059 (4) |
C16 | 0.0201 (5) | 0.0299 (6) | 0.0202 (5) | −0.0067 (4) | −0.0099 (4) | 0.0066 (4) |
C17 | 0.0193 (5) | 0.0259 (5) | 0.0202 (5) | −0.0091 (4) | −0.0084 (4) | 0.0020 (4) |
C18 | 0.0178 (4) | 0.0166 (4) | 0.0185 (4) | −0.0055 (3) | −0.0067 (3) | −0.0002 (3) |
C19 | 0.0128 (4) | 0.0163 (4) | 0.0132 (4) | −0.0041 (3) | −0.0017 (3) | −0.0005 (3) |
C20 | 0.0158 (4) | 0.0191 (4) | 0.0184 (4) | −0.0074 (3) | 0.0010 (3) | −0.0027 (3) |
C21 | 0.0174 (5) | 0.0269 (5) | 0.0203 (5) | −0.0106 (4) | −0.0008 (4) | 0.0000 (4) |
C22 | 0.0176 (5) | 0.0323 (6) | 0.0223 (5) | −0.0089 (4) | 0.0048 (4) | −0.0034 (4) |
C23 | 0.0163 (5) | 0.0273 (6) | 0.0262 (5) | −0.0028 (4) | 0.0034 (4) | −0.0089 (4) |
C24 | 0.0156 (4) | 0.0205 (5) | 0.0182 (4) | −0.0036 (4) | 0.0000 (3) | −0.0056 (4) |
C25A | 0.0192 (5) | 0.0119 (5) | 0.0184 (5) | −0.0016 (4) | −0.0063 (5) | −0.0008 (4) |
C26A | 0.0517 (10) | 0.0154 (6) | 0.0206 (6) | 0.0002 (6) | −0.0111 (6) | −0.0031 (5) |
C27A | 0.0556 (16) | 0.0174 (7) | 0.0258 (8) | 0.0024 (9) | −0.0080 (9) | −0.0078 (5) |
C28A | 0.0478 (11) | 0.0168 (6) | 0.0497 (11) | −0.0010 (6) | −0.0242 (9) | −0.0113 (6) |
C29A | 0.0356 (8) | 0.0138 (6) | 0.0445 (9) | −0.0069 (5) | −0.0077 (7) | −0.0013 (6) |
C30A | 0.0237 (7) | 0.0135 (6) | 0.0298 (10) | −0.0064 (5) | −0.0018 (8) | −0.0006 (7) |
C31 | 0.0183 (4) | 0.0177 (4) | 0.0171 (4) | −0.0030 (3) | −0.0071 (3) | 0.0006 (3) |
C32 | 0.0199 (5) | 0.0243 (5) | 0.0233 (5) | −0.0086 (4) | −0.0075 (4) | 0.0027 (4) |
C33 | 0.0275 (6) | 0.0350 (7) | 0.0406 (8) | −0.0124 (5) | −0.0174 (6) | 0.0009 (6) |
C34 | 0.0298 (7) | 0.0467 (9) | 0.0347 (7) | −0.0052 (6) | −0.0197 (6) | −0.0011 (6) |
C35 | 0.0316 (6) | 0.0383 (7) | 0.0213 (5) | −0.0002 (5) | −0.0135 (5) | −0.0016 (5) |
C36 | 0.0263 (6) | 0.0268 (6) | 0.0192 (5) | −0.0042 (4) | −0.0069 (4) | 0.0041 (4) |
C37 | 0.0205 (4) | 0.0151 (4) | 0.0142 (4) | −0.0077 (3) | −0.0019 (3) | −0.0001 (3) |
C38 | 0.0267 (5) | 0.0231 (5) | 0.0162 (4) | −0.0057 (4) | −0.0042 (4) | 0.0015 (4) |
C39 | 0.0416 (7) | 0.0269 (6) | 0.0168 (5) | −0.0098 (5) | −0.0072 (5) | 0.0045 (4) |
C40 | 0.0436 (7) | 0.0289 (6) | 0.0163 (5) | −0.0199 (6) | 0.0009 (5) | 0.0007 (4) |
C41 | 0.0278 (6) | 0.0337 (6) | 0.0217 (5) | −0.0169 (5) | 0.0058 (4) | −0.0048 (5) |
C42 | 0.0204 (5) | 0.0251 (5) | 0.0188 (5) | −0.0094 (4) | 0.0008 (4) | −0.0019 (4) |
C43 | 0.0143 (4) | 0.0145 (4) | 0.0151 (4) | −0.0037 (3) | −0.0022 (3) | 0.0008 (3) |
C44 | 0.0172 (4) | 0.0146 (4) | 0.0190 (4) | −0.0034 (3) | −0.0012 (3) | 0.0007 (3) |
C45 | 0.0207 (5) | 0.0176 (5) | 0.0222 (5) | −0.0001 (4) | −0.0006 (4) | 0.0033 (4) |
C46 | 0.0186 (5) | 0.0265 (5) | 0.0198 (5) | 0.0016 (4) | −0.0028 (4) | 0.0035 (4) |
C47 | 0.0187 (5) | 0.0287 (6) | 0.0246 (5) | −0.0035 (4) | −0.0082 (4) | −0.0009 (4) |
C48 | 0.0176 (4) | 0.0201 (5) | 0.0224 (5) | −0.0049 (4) | −0.0059 (4) | −0.0002 (4) |
C49 | 0.0152 (4) | 0.0119 (4) | 0.0161 (4) | −0.0049 (3) | −0.0029 (3) | −0.0003 (3) |
C50 | 0.0288 (5) | 0.0150 (4) | 0.0170 (4) | −0.0078 (4) | −0.0014 (4) | −0.0006 (3) |
C51 | 0.0254 (5) | 0.0168 (4) | 0.0203 (5) | −0.0051 (4) | −0.0022 (4) | −0.0039 (4) |
C52 | 0.0196 (5) | 0.0140 (4) | 0.0296 (6) | −0.0041 (4) | −0.0029 (4) | −0.0056 (4) |
C53 | 0.0311 (6) | 0.0131 (4) | 0.0306 (6) | −0.0087 (4) | 0.0014 (5) | −0.0006 (4) |
C54 | 0.0256 (5) | 0.0144 (4) | 0.0206 (5) | −0.0078 (4) | −0.0003 (4) | 0.0008 (4) |
F1 | 0.0294 (4) | 0.0436 (5) | 0.0540 (6) | −0.0099 (4) | 0.0070 (4) | −0.0175 (5) |
F2 | 0.0496 (7) | 0.0592 (7) | 0.0499 (7) | −0.0031 (6) | 0.0169 (5) | −0.0156 (6) |
F3 | 0.0899 (9) | 0.0366 (5) | 0.0244 (4) | 0.0016 (6) | −0.0101 (5) | −0.0082 (4) |
F4 | 0.0992 (10) | 0.0384 (5) | 0.0334 (5) | −0.0354 (6) | −0.0257 (6) | 0.0017 (4) |
F5 | 0.0563 (6) | 0.0450 (6) | 0.0386 (5) | −0.0342 (5) | −0.0080 (4) | 0.0003 (4) |
F6 | 0.0490 (6) | 0.0244 (4) | 0.0349 (5) | 0.0045 (4) | −0.0031 (4) | 0.0021 (3) |
F7 | 0.0743 (8) | 0.0222 (4) | 0.0421 (6) | −0.0093 (4) | −0.0164 (5) | 0.0117 (4) |
F8 | 0.0640 (7) | 0.0418 (5) | 0.0267 (4) | −0.0320 (5) | −0.0088 (4) | 0.0119 (4) |
F9 | 0.0365 (5) | 0.0404 (5) | 0.0252 (4) | −0.0168 (4) | 0.0020 (3) | −0.0046 (3) |
F10 | 0.0332 (4) | 0.0202 (3) | 0.0278 (4) | −0.0051 (3) | −0.0051 (3) | −0.0008 (3) |
F11 | 0.0328 (4) | 0.0287 (4) | 0.0464 (5) | −0.0119 (3) | −0.0181 (4) | 0.0128 (4) |
F12 | 0.0303 (4) | 0.0460 (5) | 0.0464 (5) | −0.0163 (4) | −0.0164 (4) | 0.0016 (4) |
F13 | 0.0282 (4) | 0.0326 (4) | 0.0471 (5) | −0.0170 (3) | 0.0030 (4) | −0.0113 (4) |
F14 | 0.0581 (6) | 0.0289 (4) | 0.0522 (6) | −0.0248 (4) | −0.0118 (5) | 0.0118 (4) |
F15 | 0.0587 (6) | 0.0387 (5) | 0.0378 (5) | −0.0269 (5) | −0.0225 (5) | 0.0169 (4) |
C55 | 0.0354 (6) | 0.0192 (5) | 0.0223 (5) | −0.0080 (5) | −0.0050 (5) | 0.0012 (4) |
C56 | 0.0357 (7) | 0.0229 (6) | 0.0285 (6) | −0.0046 (5) | −0.0012 (5) | −0.0019 (5) |
C57 | 0.0428 (8) | 0.0286 (7) | 0.0278 (6) | −0.0001 (6) | 0.0024 (6) | −0.0019 (5) |
C58 | 0.0673 (11) | 0.0221 (6) | 0.0218 (6) | −0.0016 (6) | −0.0111 (6) | −0.0003 (5) |
C59 | 0.0672 (11) | 0.0236 (6) | 0.0235 (6) | −0.0173 (6) | −0.0158 (6) | 0.0038 (5) |
C60 | 0.0486 (8) | 0.0249 (6) | 0.0240 (6) | −0.0162 (6) | −0.0086 (6) | 0.0035 (5) |
C61 | 0.0247 (5) | 0.0190 (5) | 0.0229 (5) | −0.0088 (4) | −0.0060 (4) | 0.0014 (4) |
C62 | 0.0350 (7) | 0.0201 (5) | 0.0265 (6) | −0.0067 (5) | −0.0078 (5) | 0.0016 (4) |
C63 | 0.0444 (8) | 0.0204 (5) | 0.0303 (6) | −0.0127 (5) | −0.0145 (6) | 0.0067 (5) |
C64 | 0.0400 (7) | 0.0296 (6) | 0.0227 (5) | −0.0217 (5) | −0.0104 (5) | 0.0063 (5) |
C65 | 0.0281 (6) | 0.0283 (6) | 0.0218 (5) | −0.0158 (5) | −0.0056 (4) | −0.0009 (4) |
C66 | 0.0254 (5) | 0.0197 (5) | 0.0232 (5) | −0.0105 (4) | −0.0073 (4) | 0.0015 (4) |
C67 | 0.0225 (5) | 0.0176 (5) | 0.0232 (5) | −0.0056 (4) | −0.0012 (4) | −0.0015 (4) |
C68 | 0.0205 (5) | 0.0204 (5) | 0.0284 (6) | −0.0056 (4) | −0.0029 (4) | 0.0003 (4) |
C69 | 0.0182 (5) | 0.0290 (6) | 0.0307 (6) | −0.0068 (4) | −0.0020 (4) | −0.0044 (5) |
C70 | 0.0217 (5) | 0.0243 (5) | 0.0333 (6) | −0.0102 (4) | 0.0049 (5) | −0.0091 (5) |
C71 | 0.0326 (6) | 0.0207 (5) | 0.0323 (6) | −0.0117 (5) | 0.0015 (5) | −0.0005 (5) |
C72 | 0.0313 (6) | 0.0221 (5) | 0.0261 (6) | −0.0100 (5) | −0.0042 (5) | 0.0012 (4) |
C73 | 0.0295 (6) | 0.0300 (6) | 0.0303 (6) | −0.0095 (5) | −0.0086 (5) | 0.0068 (5) |
B1 | 0.0255 (6) | 0.0188 (5) | 0.0223 (6) | −0.0076 (4) | −0.0045 (5) | 0.0015 (4) |
C74A | 0.0352 (10) | 0.0353 (10) | 0.0365 (10) | −0.0106 (8) | −0.0021 (8) | −0.0160 (8) |
C75A | 0.0489 (14) | 0.0408 (12) | 0.0375 (11) | 0.0099 (11) | −0.0176 (10) | −0.0136 (9) |
C76A | 0.0378 (13) | 0.071 (2) | 0.0635 (18) | 0.0009 (13) | −0.0118 (12) | −0.0377 (16) |
C77A | 0.0330 (12) | 0.089 (2) | 0.072 (2) | −0.0218 (14) | 0.0105 (12) | −0.0474 (19) |
C78A | 0.0618 (16) | 0.0395 (12) | 0.0435 (13) | −0.0190 (11) | 0.0158 (12) | −0.0151 (10) |
C79A | 0.0286 (10) | 0.0505 (14) | 0.0369 (11) | 0.0029 (9) | −0.0057 (8) | −0.0115 (9) |
C80A | 0.071 (2) | 0.076 (2) | 0.077 (2) | −0.0451 (18) | −0.0034 (17) | −0.0278 (18) |
C81 | 0.0376 (16) | 0.053 (2) | 0.0275 (14) | 0.0069 (15) | −0.0051 (12) | −0.0004 (13) |
C82 | 0.049 (5) | 0.105 (7) | 0.060 (4) | 0.020 (4) | −0.028 (4) | −0.046 (4) |
C83 | 0.0343 (19) | 0.078 (3) | 0.104 (4) | −0.011 (2) | −0.013 (2) | −0.057 (3) |
C84 | 0.0329 (19) | 0.061 (4) | 0.094 (5) | −0.018 (2) | 0.012 (2) | −0.021 (3) |
C85 | 0.0348 (16) | 0.057 (2) | 0.0302 (15) | −0.0152 (15) | 0.0014 (12) | −0.0076 (14) |
C86 | 0.028 (2) | 0.0357 (19) | 0.0223 (18) | −0.0005 (15) | −0.0045 (14) | −0.0045 (14) |
C87 | 0.126 (9) | 0.085 (6) | 0.044 (3) | 0.005 (5) | 0.016 (4) | 0.032 (4) |
Ti1—N1 | 1.9009 (9) | C34—C35 | 1.514 (2) |
Ti1—N2 | 1.9047 (9) | C34—H34A | 0.9900 |
Ti1—N3 | 1.9102 (9) | C34—H34B | 0.9900 |
Ti1—O1 | 1.9782 (8) | C35—C36 | 1.5324 (19) |
Ti1—C25B | 2.644 (11) | C35—H35A | 0.9900 |
P1—O1 | 1.5269 (8) | C35—H35B | 0.9900 |
P1—C37 | 1.7845 (11) | C36—H36A | 0.9900 |
P1—C49 | 1.7884 (10) | C36—H36B | 0.9900 |
P1—C43 | 1.7889 (11) | C37—C38 | 1.3968 (16) |
N1—C7 | 1.4786 (13) | C37—C42 | 1.3981 (16) |
N1—C1 | 1.4898 (14) | C38—C39 | 1.3888 (17) |
N2—C19 | 1.4784 (13) | C38—H38 | 0.9500 |
N2—C13 | 1.4794 (13) | C39—C40 | 1.389 (2) |
N3—C25B | 1.470 (10) | C39—H39 | 0.9500 |
N3—C31 | 1.4866 (14) | C40—C41 | 1.384 (2) |
N3—C25A | 1.4914 (15) | C40—H40 | 0.9500 |
C1—C2 | 1.5331 (16) | C41—C42 | 1.3936 (17) |
C1—C6 | 1.5405 (16) | C41—H41 | 0.9500 |
C1—H1 | 1.0000 | C42—H42 | 0.9500 |
C2—C3 | 1.5267 (19) | C43—C44 | 1.3984 (15) |
C2—H2A | 0.9900 | C43—C48 | 1.3998 (15) |
C2—H2B | 0.9900 | C44—C45 | 1.3904 (16) |
C3—C4 | 1.521 (2) | C44—H44 | 0.9500 |
C3—H3A | 0.9900 | C45—C46 | 1.3903 (19) |
C3—H3B | 0.9900 | C45—H45 | 0.9500 |
C4—C5 | 1.528 (2) | C46—C47 | 1.3874 (19) |
C4—H4A | 0.9900 | C46—H46 | 0.9500 |
C4—H4B | 0.9900 | C47—C48 | 1.3897 (16) |
C5—C6 | 1.5336 (17) | C47—H47 | 0.9500 |
C5—H5A | 0.9900 | C48—H48 | 0.9500 |
C5—H5B | 0.9900 | C49—C54 | 1.3942 (15) |
C6—H6A | 0.9900 | C49—C50 | 1.3989 (15) |
C6—H6B | 0.9900 | C50—C51 | 1.3867 (16) |
C7—C12 | 1.5186 (16) | C50—H50 | 0.9500 |
C7—C8 | 1.5283 (16) | C51—C52 | 1.3881 (17) |
C7—H7 | 1.0000 | C51—H51 | 0.9500 |
C8—C9 | 1.5286 (17) | C52—C53 | 1.3849 (19) |
C8—H8A | 0.9900 | C52—H52 | 0.9500 |
C8—H8B | 0.9900 | C53—C54 | 1.3916 (17) |
C9—C10 | 1.525 (2) | C53—H53 | 0.9500 |
C9—H9A | 0.9900 | C54—H54 | 0.9500 |
C9—H9B | 0.9900 | F1—C56 | 1.3548 (19) |
C10—C11 | 1.532 (2) | F2—C57 | 1.343 (2) |
C10—H10A | 0.9900 | F3—C58 | 1.3488 (18) |
C10—H10B | 0.9900 | F4—C59 | 1.3436 (19) |
C11—C12 | 1.5239 (17) | F5—C60 | 1.3473 (19) |
C11—H11A | 0.9900 | F6—C62 | 1.3490 (17) |
C11—H11B | 0.9900 | F7—C63 | 1.3470 (16) |
C12—H12A | 0.9900 | F8—C64 | 1.3386 (15) |
C12—H12B | 0.9900 | F9—C65 | 1.3442 (16) |
C13—C14 | 1.5376 (14) | F10—C66 | 1.3531 (14) |
C13—C18 | 1.5407 (15) | F11—C68 | 1.3488 (15) |
C13—H13 | 1.0000 | F12—C69 | 1.3451 (17) |
C14—C15 | 1.5327 (16) | F13—C70 | 1.3420 (15) |
C14—H14A | 0.9900 | F14—C71 | 1.3458 (16) |
C14—H14B | 0.9900 | F15—C72 | 1.3476 (17) |
C15—C16 | 1.5265 (19) | C55—C56 | 1.379 (2) |
C15—H15A | 0.9900 | C55—C60 | 1.398 (2) |
C15—H15B | 0.9900 | C55—B1 | 1.6526 (19) |
C16—C17 | 1.5267 (17) | C56—C57 | 1.398 (2) |
C16—H16A | 0.9900 | C57—C58 | 1.371 (3) |
C16—H16B | 0.9900 | C58—C59 | 1.369 (3) |
C17—C18 | 1.5280 (15) | C59—C60 | 1.374 (2) |
C17—H17A | 0.9900 | C61—C66 | 1.3887 (18) |
C17—H17B | 0.9900 | C61—C62 | 1.3932 (17) |
C18—H18A | 0.9900 | C61—B1 | 1.6545 (18) |
C18—H18B | 0.9900 | C62—C63 | 1.389 (2) |
C19—C24 | 1.5340 (15) | C63—C64 | 1.376 (2) |
C19—C20 | 1.5379 (15) | C64—C65 | 1.376 (2) |
C19—H19 | 1.0000 | C65—C66 | 1.3823 (18) |
C20—C21 | 1.5305 (15) | C67—C68 | 1.3925 (18) |
C20—H20A | 0.9900 | C67—C72 | 1.3936 (17) |
C20—H20B | 0.9900 | C67—B1 | 1.6573 (18) |
C21—C22 | 1.5260 (17) | C68—C69 | 1.3856 (18) |
C21—H21A | 0.9900 | C69—C70 | 1.377 (2) |
C21—H21B | 0.9900 | C70—C71 | 1.376 (2) |
C22—C23 | 1.5262 (19) | C71—C72 | 1.3849 (19) |
C22—H22A | 0.9900 | C73—B1 | 1.649 (2) |
C22—H22B | 0.9900 | C73—H73A | 0.9800 |
C23—C24 | 1.5313 (16) | C73—H73B | 0.9800 |
C23—H23A | 0.9900 | C73—H73C | 0.9800 |
C23—H23B | 0.9900 | C74A—C75A | 1.364 (3) |
C24—H24A | 0.9900 | C74A—C79A | 1.435 (4) |
C24—H24B | 0.9900 | C74A—C80A | 1.496 (4) |
C25A—C26A | 1.524 (2) | C75A—C76A | 1.356 (5) |
C25A—C30A | 1.546 (2) | C75A—H75A | 0.9500 |
C25A—H25A | 1.0000 | C76A—C77A | 1.326 (5) |
C26A—C27A | 1.538 (2) | C76A—H76A | 0.9500 |
C26A—H26A | 0.9900 | C77A—C78A | 1.318 (5) |
C26A—H26B | 0.9900 | C77A—H77A | 0.9500 |
C27A—C28A | 1.512 (4) | C78A—C79A | 1.425 (4) |
C27A—H27A | 0.9900 | C78A—H78A | 0.9500 |
C27A—H27B | 0.9900 | C79A—H79A | 0.9500 |
C28A—C29A | 1.512 (3) | C80A—H80A | 0.9800 |
C28A—H28A | 0.9900 | C80A—H80B | 0.9800 |
C28A—H28B | 0.9900 | C80A—H80C | 0.9800 |
C29A—C30A | 1.536 (2) | C74B—C80B | 1.336 (19) |
C29A—H29A | 0.9900 | C74B—C75B | 1.3900 |
C29A—H29B | 0.9900 | C74B—C79B | 1.3900 |
C30A—H30A | 0.9900 | C75B—C76B | 1.3900 |
C30A—H30B | 0.9900 | C75B—H75B | 0.9500 |
C25B—C30B | 1.420 (19) | C76B—C77B | 1.3900 |
C25B—C26B | 1.513 (17) | C76B—H76B | 0.9500 |
C25B—H25B | 1.0000 | C77B—C78B | 1.3900 |
C26B—C27B | 1.53 (2) | C77B—H77B | 0.9500 |
C26B—H26C | 0.9900 | C78B—C79B | 1.3900 |
C26B—H26D | 0.9900 | C78B—H78B | 0.9500 |
C27B—C28B | 1.60 (2) | C79B—H79B | 0.9500 |
C27B—H27C | 0.9900 | C80B—H80D | 0.9800 |
C27B—H27D | 0.9900 | C80B—H80E | 0.9800 |
C28B—C29B | 1.48 (2) | C80B—H80F | 0.9800 |
C28B—H28C | 0.9900 | C81—C86 | 1.375 (8) |
C28B—H28D | 0.9900 | C81—C82 | 1.389 (12) |
C29B—C30B | 1.53 (2) | C81—C87 | 1.509 (9) |
C29B—H29C | 0.9900 | C82—C83 | 1.405 (13) |
C29B—H29D | 0.9900 | C82—H82 | 0.9500 |
C30B—H30C | 0.9900 | C83—C84 | 1.377 (11) |
C30B—H30D | 0.9900 | C83—H83 | 0.9500 |
C31—C36 | 1.5295 (16) | C84—C85 | 1.387 (9) |
C31—C32 | 1.5363 (17) | C84—H84 | 0.9500 |
C31—H31 | 1.0000 | C85—C86 | 1.364 (7) |
C32—C33 | 1.5357 (18) | C85—H85 | 0.9500 |
C32—H32A | 0.9900 | C86—H86 | 0.9500 |
C32—H32B | 0.9900 | C87—H87A | 0.9800 |
C33—C34 | 1.519 (2) | C87—H87B | 0.9800 |
C33—H33A | 0.9900 | C87—H87C | 0.9800 |
C33—H33B | 0.9900 | ||
N1—Ti1—N2 | 110.87 (4) | C30B—C29B—H29C | 110.4 |
N1—Ti1—N3 | 107.05 (4) | C28B—C29B—H29D | 110.4 |
N2—Ti1—N3 | 105.94 (4) | C30B—C29B—H29D | 110.4 |
N1—Ti1—O1 | 109.57 (4) | H29C—C29B—H29D | 108.6 |
N2—Ti1—O1 | 112.06 (4) | C25B—C30B—C29B | 118.2 (12) |
N3—Ti1—O1 | 111.18 (4) | C25B—C30B—H30C | 107.8 |
N1—Ti1—C25B | 138.8 (3) | C29B—C30B—H30C | 107.8 |
N2—Ti1—C25B | 95.3 (2) | C25B—C30B—H30D | 107.8 |
N3—Ti1—C25B | 32.9 (3) | C29B—C30B—H30D | 107.8 |
O1—Ti1—C25B | 87.7 (2) | H30C—C30B—H30D | 107.1 |
O1—P1—C37 | 111.81 (5) | N3—C31—C36 | 114.31 (10) |
O1—P1—C49 | 110.71 (5) | N3—C31—C32 | 112.44 (9) |
C37—P1—C49 | 107.56 (5) | C36—C31—C32 | 110.93 (9) |
O1—P1—C43 | 110.53 (5) | N3—C31—H31 | 106.2 |
C37—P1—C43 | 109.96 (5) | C36—C31—H31 | 106.2 |
C49—P1—C43 | 106.08 (5) | C32—C31—H31 | 106.2 |
P1—O1—Ti1 | 170.99 (5) | C33—C32—C31 | 110.78 (11) |
C7—N1—C1 | 113.10 (8) | C33—C32—H32A | 109.5 |
C7—N1—Ti1 | 136.96 (7) | C31—C32—H32A | 109.5 |
C1—N1—Ti1 | 109.87 (6) | C33—C32—H32B | 109.5 |
C19—N2—C13 | 121.46 (8) | C31—C32—H32B | 109.5 |
C19—N2—Ti1 | 129.19 (7) | H32A—C32—H32B | 108.1 |
C13—N2—Ti1 | 109.09 (6) | C34—C33—C32 | 111.18 (12) |
C25B—N3—C31 | 134.6 (5) | C34—C33—H33A | 109.4 |
C31—N3—C25A | 112.41 (9) | C32—C33—H33A | 109.4 |
C25B—N3—Ti1 | 102.1 (5) | C34—C33—H33B | 109.4 |
C31—N3—Ti1 | 123.07 (7) | C32—C33—H33B | 109.4 |
C25A—N3—Ti1 | 124.52 (8) | H33A—C33—H33B | 108.0 |
N1—C1—C2 | 113.67 (9) | C35—C34—C33 | 110.63 (12) |
N1—C1—C6 | 111.52 (9) | C35—C34—H34A | 109.5 |
C2—C1—C6 | 110.67 (9) | C33—C34—H34A | 109.5 |
N1—C1—H1 | 106.9 | C35—C34—H34B | 109.5 |
C2—C1—H1 | 106.9 | C33—C34—H34B | 109.5 |
C6—C1—H1 | 106.9 | H34A—C34—H34B | 108.1 |
C3—C2—C1 | 111.65 (11) | C34—C35—C36 | 111.62 (12) |
C3—C2—H2A | 109.3 | C34—C35—H35A | 109.3 |
C1—C2—H2A | 109.3 | C36—C35—H35A | 109.3 |
C3—C2—H2B | 109.3 | C34—C35—H35B | 109.3 |
C1—C2—H2B | 109.3 | C36—C35—H35B | 109.3 |
H2A—C2—H2B | 108.0 | H35A—C35—H35B | 108.0 |
C4—C3—C2 | 111.00 (12) | C31—C36—C35 | 110.55 (11) |
C4—C3—H3A | 109.4 | C31—C36—H36A | 109.5 |
C2—C3—H3A | 109.4 | C35—C36—H36A | 109.5 |
C4—C3—H3B | 109.4 | C31—C36—H36B | 109.5 |
C2—C3—H3B | 109.4 | C35—C36—H36B | 109.5 |
H3A—C3—H3B | 108.0 | H36A—C36—H36B | 108.1 |
C3—C4—C5 | 110.29 (12) | C38—C37—C42 | 120.06 (10) |
C3—C4—H4A | 109.6 | C38—C37—P1 | 118.21 (9) |
C5—C4—H4A | 109.6 | C42—C37—P1 | 121.55 (9) |
C3—C4—H4B | 109.6 | C39—C38—C37 | 120.02 (12) |
C5—C4—H4B | 109.6 | C39—C38—H38 | 120.0 |
H4A—C4—H4B | 108.1 | C37—C38—H38 | 120.0 |
C4—C5—C6 | 111.58 (11) | C38—C39—C40 | 119.91 (13) |
C4—C5—H5A | 109.3 | C38—C39—H39 | 120.0 |
C6—C5—H5A | 109.3 | C40—C39—H39 | 120.0 |
C4—C5—H5B | 109.3 | C41—C40—C39 | 120.19 (12) |
C6—C5—H5B | 109.3 | C41—C40—H40 | 119.9 |
H5A—C5—H5B | 108.0 | C39—C40—H40 | 119.9 |
C5—C6—C1 | 112.98 (10) | C40—C41—C42 | 120.62 (12) |
C5—C6—H6A | 109.0 | C40—C41—H41 | 119.7 |
C1—C6—H6A | 109.0 | C42—C41—H41 | 119.7 |
C5—C6—H6B | 109.0 | C41—C42—C37 | 119.19 (12) |
C1—C6—H6B | 109.0 | C41—C42—H42 | 120.4 |
H6A—C6—H6B | 107.8 | C37—C42—H42 | 120.4 |
N1—C7—C12 | 111.05 (9) | C44—C43—C48 | 119.93 (10) |
N1—C7—C8 | 112.52 (9) | C44—C43—P1 | 120.26 (8) |
C12—C7—C8 | 110.29 (9) | C48—C43—P1 | 119.79 (8) |
N1—C7—H7 | 107.6 | C45—C44—C43 | 119.82 (11) |
C12—C7—H7 | 107.6 | C45—C44—H44 | 120.1 |
C8—C7—H7 | 107.6 | C43—C44—H44 | 120.1 |
C7—C8—C9 | 111.21 (10) | C46—C45—C44 | 119.83 (11) |
C7—C8—H8A | 109.4 | C46—C45—H45 | 120.1 |
C9—C8—H8A | 109.4 | C44—C45—H45 | 120.1 |
C7—C8—H8B | 109.4 | C47—C46—C45 | 120.68 (11) |
C9—C8—H8B | 109.4 | C47—C46—H46 | 119.7 |
H8A—C8—H8B | 108.0 | C45—C46—H46 | 119.7 |
C10—C9—C8 | 111.44 (11) | C46—C47—C48 | 119.85 (12) |
C10—C9—H9A | 109.3 | C46—C47—H47 | 120.1 |
C8—C9—H9A | 109.3 | C48—C47—H47 | 120.1 |
C10—C9—H9B | 109.3 | C47—C48—C43 | 119.88 (11) |
C8—C9—H9B | 109.3 | C47—C48—H48 | 120.1 |
H9A—C9—H9B | 108.0 | C43—C48—H48 | 120.1 |
C9—C10—C11 | 110.77 (11) | C54—C49—C50 | 119.81 (10) |
C9—C10—H10A | 109.5 | C54—C49—P1 | 122.14 (8) |
C11—C10—H10A | 109.5 | C50—C49—P1 | 117.93 (8) |
C9—C10—H10B | 109.5 | C51—C50—C49 | 120.17 (10) |
C11—C10—H10B | 109.5 | C51—C50—H50 | 119.9 |
H10A—C10—H10B | 108.1 | C49—C50—H50 | 119.9 |
C12—C11—C10 | 111.16 (11) | C50—C51—C52 | 119.73 (11) |
C12—C11—H11A | 109.4 | C50—C51—H51 | 120.1 |
C10—C11—H11A | 109.4 | C52—C51—H51 | 120.1 |
C12—C11—H11B | 109.4 | C53—C52—C51 | 120.38 (11) |
C10—C11—H11B | 109.4 | C53—C52—H52 | 119.8 |
H11A—C11—H11B | 108.0 | C51—C52—H52 | 119.8 |
C7—C12—C11 | 112.24 (10) | C52—C53—C54 | 120.30 (11) |
C7—C12—H12A | 109.2 | C52—C53—H53 | 119.8 |
C11—C12—H12A | 109.2 | C54—C53—H53 | 119.8 |
C7—C12—H12B | 109.2 | C53—C54—C49 | 119.56 (11) |
C11—C12—H12B | 109.2 | C53—C54—H54 | 120.2 |
H12A—C12—H12B | 107.9 | C49—C54—H54 | 120.2 |
N2—C13—C14 | 118.24 (8) | C56—C55—C60 | 112.93 (13) |
N2—C13—C18 | 113.75 (8) | C56—C55—B1 | 127.02 (12) |
C14—C13—C18 | 108.11 (8) | C60—C55—B1 | 119.62 (13) |
N2—C13—H13 | 105.2 | F1—C56—C55 | 120.93 (13) |
C14—C13—H13 | 105.2 | F1—C56—C57 | 115.29 (14) |
C18—C13—H13 | 105.2 | C55—C56—C57 | 123.78 (15) |
C15—C14—C13 | 109.09 (9) | F2—C57—C58 | 120.30 (15) |
C15—C14—H14A | 109.9 | F2—C57—C56 | 119.89 (16) |
C13—C14—H14A | 109.9 | C58—C57—C56 | 119.80 (16) |
C15—C14—H14B | 109.9 | F3—C58—C59 | 120.72 (17) |
C13—C14—H14B | 109.9 | F3—C58—C57 | 120.26 (18) |
H14A—C14—H14B | 108.3 | C59—C58—C57 | 119.02 (14) |
C16—C15—C14 | 111.56 (10) | F4—C59—C58 | 119.65 (15) |
C16—C15—H15A | 109.3 | F4—C59—C60 | 121.14 (17) |
C14—C15—H15A | 109.3 | C58—C59—C60 | 119.21 (15) |
C16—C15—H15B | 109.3 | F5—C60—C59 | 115.31 (14) |
C14—C15—H15B | 109.3 | F5—C60—C55 | 119.60 (13) |
H15A—C15—H15B | 108.0 | C59—C60—C55 | 125.09 (15) |
C15—C16—C17 | 111.14 (9) | C66—C61—C62 | 113.23 (11) |
C15—C16—H16A | 109.4 | C66—C61—B1 | 120.19 (11) |
C17—C16—H16A | 109.4 | C62—C61—B1 | 126.56 (12) |
C15—C16—H16B | 109.4 | F6—C62—C63 | 115.29 (12) |
C17—C16—H16B | 109.4 | F6—C62—C61 | 120.66 (12) |
H16A—C16—H16B | 108.0 | C63—C62—C61 | 124.04 (13) |
C16—C17—C18 | 111.22 (9) | F7—C63—C64 | 119.77 (13) |
C16—C17—H17A | 109.4 | F7—C63—C62 | 120.45 (14) |
C18—C17—H17A | 109.4 | C64—C63—C62 | 119.78 (12) |
C16—C17—H17B | 109.4 | F8—C64—C63 | 121.14 (13) |
C18—C17—H17B | 109.4 | F8—C64—C65 | 120.19 (14) |
H17A—C17—H17B | 108.0 | C63—C64—C65 | 118.68 (12) |
C17—C18—C13 | 111.56 (9) | F9—C65—C64 | 119.33 (12) |
C17—C18—H18A | 109.3 | F9—C65—C66 | 120.96 (12) |
C13—C18—H18A | 109.3 | C64—C65—C66 | 119.71 (13) |
C17—C18—H18B | 109.3 | F10—C66—C65 | 115.29 (12) |
C13—C18—H18B | 109.3 | F10—C66—C61 | 120.15 (11) |
H18A—C18—H18B | 108.0 | C65—C66—C61 | 124.55 (12) |
N2—C19—C24 | 117.00 (8) | C68—C67—C72 | 113.09 (11) |
N2—C19—C20 | 113.57 (8) | C68—C67—B1 | 124.27 (11) |
C24—C19—C20 | 108.71 (9) | C72—C67—B1 | 122.64 (11) |
N2—C19—H19 | 105.5 | F11—C68—C69 | 115.05 (12) |
C24—C19—H19 | 105.5 | F11—C68—C67 | 120.43 (11) |
C20—C19—H19 | 105.5 | C69—C68—C67 | 124.51 (12) |
C21—C20—C19 | 110.56 (9) | F12—C69—C70 | 119.48 (12) |
C21—C20—H20A | 109.5 | F12—C69—C68 | 121.00 (13) |
C19—C20—H20A | 109.5 | C70—C69—C68 | 119.51 (13) |
C21—C20—H20B | 109.5 | F13—C70—C71 | 120.72 (13) |
C19—C20—H20B | 109.5 | F13—C70—C69 | 120.45 (13) |
H20A—C20—H20B | 108.1 | C71—C70—C69 | 118.81 (12) |
C22—C21—C20 | 111.17 (10) | F14—C71—C70 | 119.92 (12) |
C22—C21—H21A | 109.4 | F14—C71—C72 | 120.29 (14) |
C20—C21—H21A | 109.4 | C70—C71—C72 | 119.79 (13) |
C22—C21—H21B | 109.4 | F15—C72—C71 | 114.88 (12) |
C20—C21—H21B | 109.4 | F15—C72—C67 | 120.83 (12) |
H21A—C21—H21B | 108.0 | C71—C72—C67 | 124.26 (13) |
C21—C22—C23 | 110.81 (10) | B1—C73—H73A | 109.5 |
C21—C22—H22A | 109.5 | B1—C73—H73B | 109.5 |
C23—C22—H22A | 109.5 | H73A—C73—H73B | 109.5 |
C21—C22—H22B | 109.5 | B1—C73—H73C | 109.5 |
C23—C22—H22B | 109.5 | H73A—C73—H73C | 109.5 |
H22A—C22—H22B | 108.1 | H73B—C73—H73C | 109.5 |
C22—C23—C24 | 111.85 (10) | C73—B1—C55 | 105.79 (11) |
C22—C23—H23A | 109.2 | C73—B1—C61 | 108.25 (10) |
C24—C23—H23A | 109.2 | C55—B1—C61 | 111.81 (10) |
C22—C23—H23B | 109.2 | C73—B1—C67 | 110.26 (10) |
C24—C23—H23B | 109.2 | C55—B1—C67 | 111.47 (10) |
H23A—C23—H23B | 107.9 | C61—B1—C67 | 109.17 (10) |
C23—C24—C19 | 110.05 (9) | C75A—C74A—C79A | 116.4 (2) |
C23—C24—H24A | 109.7 | C75A—C74A—C80A | 124.4 (3) |
C19—C24—H24A | 109.7 | C79A—C74A—C80A | 119.2 (3) |
C23—C24—H24B | 109.7 | C76A—C75A—C74A | 122.5 (3) |
C19—C24—H24B | 109.7 | C76A—C75A—H75A | 118.8 |
H24A—C24—H24B | 108.2 | C74A—C75A—H75A | 118.8 |
N3—C25A—C26A | 112.57 (11) | C77A—C76A—C75A | 121.5 (3) |
N3—C25A—C30A | 112.41 (12) | C77A—C76A—H76A | 119.3 |
C26A—C25A—C30A | 109.72 (14) | C75A—C76A—H76A | 119.3 |
N3—C25A—H25A | 107.3 | C78A—C77A—C76A | 120.6 (3) |
C26A—C25A—H25A | 107.3 | C78A—C77A—H77A | 119.7 |
C30A—C25A—H25A | 107.3 | C76A—C77A—H77A | 119.7 |
C25A—C26A—C27A | 111.14 (13) | C77A—C78A—C79A | 121.3 (3) |
C25A—C26A—H26A | 109.4 | C77A—C78A—H78A | 119.4 |
C27A—C26A—H26A | 109.4 | C79A—C78A—H78A | 119.4 |
C25A—C26A—H26B | 109.4 | C78A—C79A—C74A | 117.8 (2) |
C27A—C26A—H26B | 109.4 | C78A—C79A—H79A | 121.1 |
H26A—C26A—H26B | 108.0 | C74A—C79A—H79A | 121.1 |
C28A—C27A—C26A | 112.36 (19) | C74A—C80A—H80A | 109.5 |
C28A—C27A—H27A | 109.1 | C74A—C80A—H80B | 109.5 |
C26A—C27A—H27A | 109.1 | H80A—C80A—H80B | 109.5 |
C28A—C27A—H27B | 109.1 | C74A—C80A—H80C | 109.5 |
C26A—C27A—H27B | 109.1 | H80A—C80A—H80C | 109.5 |
H27A—C27A—H27B | 107.9 | H80B—C80A—H80C | 109.5 |
C27A—C28A—C29A | 110.86 (15) | C80B—C74B—C75B | 116.6 (9) |
C27A—C28A—H28A | 109.5 | C80B—C74B—C79B | 123.4 (9) |
C29A—C28A—H28A | 109.5 | C75B—C74B—C79B | 120.0 |
C27A—C28A—H28B | 109.5 | C74B—C75B—C76B | 120.0 |
C29A—C28A—H28B | 109.5 | C74B—C75B—H75B | 120.0 |
H28A—C28A—H28B | 108.1 | C76B—C75B—H75B | 120.0 |
C28A—C29A—C30A | 111.36 (16) | C77B—C76B—C75B | 120.0 |
C28A—C29A—H29A | 109.4 | C77B—C76B—H76B | 120.0 |
C30A—C29A—H29A | 109.4 | C75B—C76B—H76B | 120.0 |
C28A—C29A—H29B | 109.4 | C76B—C77B—C78B | 120.0 |
C30A—C29A—H29B | 109.4 | C76B—C77B—H77B | 120.0 |
H29A—C29A—H29B | 108.0 | C78B—C77B—H77B | 120.0 |
C29A—C30A—C25A | 110.52 (16) | C79B—C78B—C77B | 120.0 |
C29A—C30A—H30A | 109.5 | C79B—C78B—H78B | 120.0 |
C25A—C30A—H30A | 109.5 | C77B—C78B—H78B | 120.0 |
C29A—C30A—H30B | 109.5 | C78B—C79B—C74B | 120.0 |
C25A—C30A—H30B | 109.5 | C78B—C79B—H79B | 120.0 |
H30A—C30A—H30B | 108.1 | C74B—C79B—H79B | 120.0 |
C30B—C25B—N3 | 114.7 (10) | C74B—C80B—H80D | 109.5 |
C30B—C25B—C26B | 108.0 (12) | C74B—C80B—H80E | 109.5 |
N3—C25B—C26B | 113.5 (9) | H80D—C80B—H80E | 109.5 |
C30B—C25B—Ti1 | 116.8 (9) | C74B—C80B—H80F | 109.5 |
N3—C25B—Ti1 | 44.9 (3) | H80D—C80B—H80F | 109.5 |
C26B—C25B—Ti1 | 135.1 (7) | H80E—C80B—H80F | 109.5 |
C30B—C25B—H25B | 106.7 | C86—C81—C82 | 117.0 (7) |
N3—C25B—H25B | 106.7 | C86—C81—C87 | 120.2 (6) |
C26B—C25B—H25B | 106.7 | C82—C81—C87 | 122.8 (7) |
Ti1—C25B—H25B | 63.1 | C81—C82—C83 | 120.4 (9) |
C25B—C26B—C27B | 114.3 (11) | C81—C82—H82 | 119.8 |
C25B—C26B—H26C | 108.7 | C83—C82—H82 | 119.8 |
C27B—C26B—H26C | 108.7 | C84—C83—C82 | 120.2 (7) |
C25B—C26B—H26D | 108.7 | C84—C83—H83 | 119.9 |
C27B—C26B—H26D | 108.7 | C82—C83—H83 | 119.9 |
H26C—C26B—H26D | 107.6 | C83—C84—C85 | 119.6 (6) |
C26B—C27B—C28B | 104.7 (14) | C83—C84—H84 | 120.2 |
C26B—C27B—H27C | 110.8 | C85—C84—H84 | 120.2 |
C28B—C27B—H27C | 110.8 | C86—C85—C84 | 118.9 (6) |
C26B—C27B—H27D | 110.8 | C86—C85—H85 | 120.6 |
C28B—C27B—H27D | 110.8 | C84—C85—H85 | 120.6 |
H27C—C27B—H27D | 108.9 | C85—C86—C81 | 123.9 (7) |
C29B—C28B—C27B | 115.4 (14) | C85—C86—H86 | 118.0 |
C29B—C28B—H28C | 108.4 | C81—C86—H86 | 118.0 |
C27B—C28B—H28C | 108.4 | C81—C87—H87A | 109.5 |
C29B—C28B—H28D | 108.4 | C81—C87—H87B | 109.5 |
C27B—C28B—H28D | 108.4 | H87A—C87—H87B | 109.5 |
H28C—C28B—H28D | 107.5 | C81—C87—H87C | 109.5 |
C28B—C29B—C30B | 106.6 (13) | H87A—C87—H87C | 109.5 |
C28B—C29B—H29C | 110.4 | H87B—C87—H87C | 109.5 |
C7—N1—C1—C2 | 58.41 (12) | C54—C49—C50—C51 | 2.08 (18) |
Ti1—N1—C1—C2 | −124.07 (8) | P1—C49—C50—C51 | 177.97 (9) |
C7—N1—C1—C6 | −67.55 (11) | C49—C50—C51—C52 | −0.50 (19) |
Ti1—N1—C1—C6 | 109.97 (8) | C50—C51—C52—C53 | −1.16 (19) |
N1—C1—C2—C3 | −179.98 (10) | C51—C52—C53—C54 | 1.3 (2) |
C6—C1—C2—C3 | −53.58 (14) | C52—C53—C54—C49 | 0.3 (2) |
C1—C2—C3—C4 | 58.10 (15) | C50—C49—C54—C53 | −1.98 (18) |
C2—C3—C4—C5 | −58.42 (17) | P1—C49—C54—C53 | −177.70 (10) |
C3—C4—C5—C6 | 55.58 (17) | C60—C55—C56—F1 | −176.31 (13) |
C4—C5—C6—C1 | −52.73 (15) | B1—C55—C56—F1 | 11.3 (2) |
N1—C1—C6—C5 | 178.78 (9) | C60—C55—C56—C57 | 4.0 (2) |
C2—C1—C6—C5 | 51.19 (13) | B1—C55—C56—C57 | −168.41 (14) |
C1—N1—C7—C12 | 130.48 (10) | F1—C56—C57—F2 | −2.1 (2) |
Ti1—N1—C7—C12 | −46.11 (14) | C55—C56—C57—F2 | 177.57 (14) |
C1—N1—C7—C8 | −105.34 (10) | F1—C56—C57—C58 | 179.28 (14) |
Ti1—N1—C7—C8 | 78.07 (13) | C55—C56—C57—C58 | −1.0 (2) |
N1—C7—C8—C9 | 179.58 (10) | F2—C57—C58—F3 | −0.7 (2) |
C12—C7—C8—C9 | −55.82 (13) | C56—C57—C58—F3 | 177.93 (14) |
C7—C8—C9—C10 | 56.39 (14) | F2—C57—C58—C59 | 179.01 (15) |
C8—C9—C10—C11 | −55.34 (15) | C56—C57—C58—C59 | −2.4 (2) |
C9—C10—C11—C12 | 54.50 (15) | F3—C58—C59—F4 | 2.8 (2) |
N1—C7—C12—C11 | −178.84 (10) | C57—C58—C59—F4 | −176.89 (14) |
C8—C7—C12—C11 | 55.73 (13) | F3—C58—C59—C60 | −177.93 (14) |
C10—C11—C12—C7 | −55.42 (14) | C57—C58—C59—C60 | 2.4 (2) |
C19—N2—C13—C14 | 51.99 (13) | F4—C59—C60—F5 | 1.2 (2) |
Ti1—N2—C13—C14 | −133.41 (8) | C58—C59—C60—F5 | −178.02 (13) |
C19—N2—C13—C18 | −76.47 (11) | F4—C59—C60—C55 | −179.72 (14) |
Ti1—N2—C13—C18 | 98.14 (8) | C58—C59—C60—C55 | 1.0 (2) |
N2—C13—C14—C15 | 168.15 (9) | C56—C55—C60—F5 | 174.93 (13) |
C18—C13—C14—C15 | −60.80 (11) | B1—C55—C60—F5 | −12.0 (2) |
C13—C14—C15—C16 | 59.84 (12) | C56—C55—C60—C59 | −4.1 (2) |
C14—C15—C16—C17 | −55.31 (13) | B1—C55—C60—C59 | 168.98 (13) |
C15—C16—C17—C18 | 52.62 (13) | C66—C61—C62—F6 | −177.12 (12) |
C16—C17—C18—C13 | −55.87 (13) | B1—C61—C62—F6 | 4.5 (2) |
N2—C13—C18—C17 | −166.78 (9) | C66—C61—C62—C63 | 1.5 (2) |
C14—C13—C18—C17 | 59.77 (11) | B1—C61—C62—C63 | −176.94 (13) |
C13—N2—C19—C24 | 45.86 (13) | F6—C62—C63—F7 | −1.5 (2) |
Ti1—N2—C19—C24 | −127.55 (9) | C61—C62—C63—F7 | 179.83 (13) |
C13—N2—C19—C20 | −82.09 (11) | F6—C62—C63—C64 | 178.06 (13) |
Ti1—N2—C19—C20 | 104.49 (10) | C61—C62—C63—C64 | −0.6 (2) |
N2—C19—C20—C21 | −168.06 (9) | F7—C63—C64—F8 | 0.0 (2) |
C24—C19—C20—C21 | 59.82 (11) | C62—C63—C64—F8 | −179.56 (13) |
C19—C20—C21—C22 | −57.77 (13) | F7—C63—C64—C65 | 179.52 (13) |
C20—C21—C22—C23 | 54.34 (14) | C62—C63—C64—C65 | −0.1 (2) |
C21—C22—C23—C24 | −54.56 (14) | F8—C64—C65—F9 | −0.36 (19) |
C22—C23—C24—C19 | 57.59 (14) | C63—C64—C65—F9 | −179.87 (12) |
N2—C19—C24—C23 | 170.40 (9) | F8—C64—C65—C66 | 179.21 (12) |
C20—C19—C24—C23 | −59.33 (12) | C63—C64—C65—C66 | −0.30 (19) |
C31—N3—C25A—C26A | 132.12 (13) | F9—C65—C66—F10 | 2.28 (17) |
Ti1—N3—C25A—C26A | −47.27 (15) | C64—C65—C66—F10 | −177.28 (11) |
C31—N3—C25A—C30A | −103.37 (15) | F9—C65—C66—C61 | −179.08 (11) |
Ti1—N3—C25A—C30A | 77.24 (15) | C64—C65—C66—C61 | 1.36 (19) |
N3—C25A—C26A—C27A | −178.33 (17) | C62—C61—C66—F10 | 176.72 (11) |
C30A—C25A—C26A—C27A | 55.7 (2) | B1—C61—C66—F10 | −4.76 (17) |
C25A—C26A—C27A—C28A | −55.3 (2) | C62—C61—C66—C65 | −1.86 (18) |
C26A—C27A—C28A—C29A | 54.7 (2) | B1—C61—C66—C65 | 176.66 (11) |
C27A—C28A—C29A—C30A | −55.9 (2) | C72—C67—C68—F11 | −176.85 (12) |
C28A—C29A—C30A—C25A | 57.6 (2) | B1—C67—C68—F11 | 3.82 (19) |
N3—C25A—C30A—C29A | 176.84 (15) | C72—C67—C68—C69 | 1.88 (19) |
C26A—C25A—C30A—C29A | −57.1 (2) | B1—C67—C68—C69 | −177.45 (12) |
C31—N3—C25B—C30B | −81.1 (12) | F11—C68—C69—F12 | −2.89 (19) |
Ti1—N3—C25B—C30B | 104.0 (11) | C67—C68—C69—F12 | 178.32 (12) |
C31—N3—C25B—C26B | 43.7 (12) | F11—C68—C69—C70 | 178.23 (12) |
Ti1—N3—C25B—C26B | −131.2 (9) | C67—C68—C69—C70 | −0.6 (2) |
C31—N3—C25B—Ti1 | 174.9 (5) | F12—C69—C70—F13 | −0.92 (19) |
C30B—C25B—C26B—C27B | −58.3 (16) | C68—C69—C70—F13 | 177.98 (12) |
N3—C25B—C26B—C27B | 173.4 (11) | F12—C69—C70—C71 | −179.49 (12) |
Ti1—C25B—C26B—C27B | 124.5 (12) | C68—C69—C70—C71 | −0.59 (19) |
C25B—C26B—C27B—C28B | 55.6 (16) | F13—C70—C71—F14 | 0.4 (2) |
C26B—C27B—C28B—C29B | −54.7 (19) | C69—C70—C71—F14 | 178.99 (13) |
C27B—C28B—C29B—C30B | 52.4 (18) | F13—C70—C71—C72 | −178.30 (12) |
N3—C25B—C30B—C29B | −175.2 (11) | C69—C70—C71—C72 | 0.3 (2) |
C26B—C25B—C30B—C29B | 57.2 (17) | F14—C71—C72—F15 | 4.2 (2) |
Ti1—C25B—C30B—C29B | −125.0 (12) | C70—C71—C72—F15 | −177.06 (13) |
C28B—C29B—C30B—C25B | −55.2 (19) | F14—C71—C72—C67 | −177.46 (13) |
C25B—N3—C31—C36 | 62.0 (6) | C70—C71—C72—C67 | 1.3 (2) |
C25A—N3—C31—C36 | 56.63 (13) | C68—C67—C72—F15 | 176.00 (12) |
Ti1—N3—C31—C36 | −123.97 (9) | B1—C67—C72—F15 | −4.7 (2) |
C25B—N3—C31—C32 | −65.6 (6) | C68—C67—C72—C71 | −2.2 (2) |
C25A—N3—C31—C32 | −71.00 (12) | B1—C67—C72—C71 | 177.11 (13) |
Ti1—N3—C31—C32 | 108.39 (9) | C56—C55—B1—C73 | 119.27 (15) |
N3—C31—C32—C33 | −175.13 (10) | C60—C55—B1—C73 | −52.70 (15) |
C36—C31—C32—C33 | 55.46 (14) | C56—C55—B1—C61 | −123.10 (14) |
C31—C32—C33—C34 | −56.05 (16) | C60—C55—B1—C61 | 64.93 (16) |
C32—C33—C34—C35 | 56.64 (18) | C56—C55—B1—C67 | −0.60 (18) |
C33—C34—C35—C36 | −57.00 (17) | C60—C55—B1—C67 | −172.57 (11) |
N3—C31—C36—C35 | 176.15 (10) | C66—C61—B1—C73 | −47.07 (15) |
C32—C31—C36—C35 | −55.44 (14) | C62—C61—B1—C73 | 131.24 (14) |
C34—C35—C36—C31 | 56.51 (15) | C66—C61—B1—C55 | −163.21 (11) |
O1—P1—C37—C38 | 50.49 (10) | C62—C61—B1—C55 | 15.09 (18) |
C49—P1—C37—C38 | −71.25 (10) | C66—C61—B1—C67 | 72.97 (14) |
C43—P1—C37—C38 | 173.67 (9) | C62—C61—B1—C67 | −108.72 (14) |
O1—P1—C37—C42 | −134.34 (9) | C68—C67—B1—C73 | 148.88 (12) |
C49—P1—C37—C42 | 103.92 (10) | C72—C67—B1—C73 | −30.38 (17) |
C43—P1—C37—C42 | −11.16 (11) | C68—C67—B1—C55 | −93.93 (14) |
C42—C37—C38—C39 | −0.81 (18) | C72—C67—B1—C55 | 86.80 (15) |
P1—C37—C38—C39 | 174.43 (10) | C68—C67—B1—C61 | 30.08 (16) |
C37—C38—C39—C40 | 1.0 (2) | C72—C67—B1—C61 | −149.18 (12) |
C38—C39—C40—C41 | −0.4 (2) | C79A—C74A—C75A—C76A | 0.1 (3) |
C39—C40—C41—C42 | −0.4 (2) | C80A—C74A—C75A—C76A | −177.6 (3) |
C40—C41—C42—C37 | 0.64 (19) | C74A—C75A—C76A—C77A | 0.8 (4) |
C38—C37—C42—C41 | −0.02 (17) | C75A—C76A—C77A—C78A | −1.5 (4) |
P1—C37—C42—C41 | −175.10 (9) | C76A—C77A—C78A—C79A | 1.2 (4) |
O1—P1—C43—C44 | 34.36 (10) | C77A—C78A—C79A—C74A | −0.2 (3) |
C37—P1—C43—C44 | −89.57 (9) | C75A—C74A—C79A—C78A | −0.4 (3) |
C49—P1—C43—C44 | 154.41 (9) | C80A—C74A—C79A—C78A | 177.4 (2) |
O1—P1—C43—C48 | −144.50 (9) | C80B—C74B—C75B—C76B | 179.4 (11) |
C37—P1—C43—C48 | 91.57 (10) | C79B—C74B—C75B—C76B | 0.0 |
C49—P1—C43—C48 | −24.44 (10) | C74B—C75B—C76B—C77B | 0.0 |
C48—C43—C44—C45 | 0.92 (16) | C75B—C76B—C77B—C78B | 0.0 |
P1—C43—C44—C45 | −177.93 (9) | C76B—C77B—C78B—C79B | 0.0 |
C43—C44—C45—C46 | −0.72 (17) | C77B—C78B—C79B—C74B | 0.0 |
C44—C45—C46—C47 | 0.05 (18) | C80B—C74B—C79B—C78B | −179.4 (12) |
C45—C46—C47—C48 | 0.42 (19) | C75B—C74B—C79B—C78B | 0.0 |
C46—C47—C48—C43 | −0.21 (19) | C86—C81—C82—C83 | 1.3 (14) |
C44—C43—C48—C47 | −0.46 (17) | C87—C81—C82—C83 | −179.7 (8) |
P1—C43—C48—C47 | 178.40 (9) | C81—C82—C83—C84 | −1.3 (13) |
O1—P1—C49—C54 | −126.81 (9) | C82—C83—C84—C85 | −0.3 (11) |
C37—P1—C49—C54 | −4.38 (11) | C83—C84—C85—C86 | 1.8 (10) |
C43—P1—C49—C54 | 113.25 (10) | C84—C85—C86—C81 | −1.7 (10) |
O1—P1—C49—C50 | 57.40 (10) | C82—C81—C86—C85 | 0.2 (13) |
C37—P1—C49—C50 | 179.83 (9) | C87—C81—C86—C85 | −178.8 (7) |
C43—P1—C49—C50 | −62.54 (10) |
D—H···A | D—H | H···A | D···A | D—H···A |
C28B—H28C···F11i | 0.99 | 2.27 | 2.962 (19) | 126 |
C39—H39···F4ii | 0.95 | 2.50 | 3.2194 (16) | 133 |
C76A—H76A···F5 | 0.95 | 2.45 | 3.376 (3) | 165 |
C84—H84···F1iii | 0.95 | 2.45 | 3.331 (9) | 154 |
C26B—H26D···F6i | 0.99 | 2.55 | 3.446 (13) | 150 |
C35—H35A···F3i | 0.99 | 2.55 | 3.4738 (18) | 155 |
Symmetry codes: (i) x−1, y+1, z; (ii) −x+1, −y+1, −z; (iii) x−1, y, z. |
[Ti(C12H22N)3(C7H4FN)](C19H3F15B)·1.5C7H8 | Z = 2 |
Mr = 1375.15 | F(000) = 1438 |
Triclinic, P1 | Dx = 1.372 Mg m−3 |
a = 12.1151 (5) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 13.2796 (6) Å | Cell parameters from 9902 reflections |
c = 21.1662 (10) Å | θ = 2.3–33.4° |
α = 77.9160 (19)° | µ = 0.22 mm−1 |
β = 88.8857 (18)° | T = 100 K |
γ = 87.9827 (18)° | Plate, yellow |
V = 3327.5 (3) Å3 | 0.32 × 0.30 × 0.08 mm |
Bruker APEXII CCD diffractometer | 20132 reflections with I > 2σ(I) |
Radiation source: sealed tube | Rint = 0.039 |
φ and ω scans | θmax = 33.7°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | h = −18→18 |
Tmin = 0.963, Tmax = 1.000 | k = −20→20 |
146764 measured reflections | l = −33→33 |
26559 independent 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)] = 0.044 | Hydrogen site location: difference Fourier map |
wR(F2) = 0.118 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.050P)2 + 1.3P] where P = (Fo2 + 2Fc2)/3 |
26559 reflections | (Δ/σ)max = 0.002 |
979 parameters | Δρmax = 0.74 e Å−3 |
0 restraints | Δρmin = −0.96 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ti1 | 0.58769 (2) | 0.47178 (2) | 0.24352 (2) | 0.01472 (4) | |
F1 | 0.63527 (7) | −0.13875 (6) | 0.50255 (4) | 0.02993 (16) | |
N1 | 0.54158 (7) | 0.56582 (7) | 0.29536 (5) | 0.01976 (17) | |
N2 | 0.72127 (7) | 0.51407 (7) | 0.20037 (4) | 0.01562 (15) | |
N3 | 0.47906 (7) | 0.45031 (7) | 0.18509 (5) | 0.01827 (16) | |
N4 | 0.60937 (7) | 0.32435 (7) | 0.30911 (4) | 0.01842 (16) | |
C1 | 0.45871 (8) | 0.51014 (8) | 0.34063 (5) | 0.01768 (18) | |
H1 | 0.440369 | 0.448600 | 0.323002 | 0.021* | |
C2 | 0.34831 (10) | 0.56871 (10) | 0.34577 (6) | 0.0240 (2) | |
H2A | 0.360323 | 0.628394 | 0.365796 | 0.029* | |
H2B | 0.318311 | 0.595007 | 0.302026 | 0.029* | |
C3 | 0.26549 (10) | 0.49736 (11) | 0.38668 (6) | 0.0284 (2) | |
H3A | 0.248517 | 0.441402 | 0.364320 | 0.034* | |
H3B | 0.195938 | 0.536874 | 0.391053 | 0.034* | |
C4 | 0.30984 (12) | 0.45011 (12) | 0.45407 (6) | 0.0306 (3) | |
H4A | 0.317935 | 0.505134 | 0.478641 | 0.037* | |
H4B | 0.256491 | 0.400568 | 0.477696 | 0.037* | |
C5 | 0.42158 (11) | 0.39479 (10) | 0.44942 (6) | 0.0260 (2) | |
H5A | 0.451247 | 0.369402 | 0.493331 | 0.031* | |
H5B | 0.411874 | 0.334587 | 0.429509 | 0.031* | |
C6 | 0.50330 (10) | 0.46718 (9) | 0.40898 (6) | 0.0216 (2) | |
H6A | 0.574495 | 0.429518 | 0.405824 | 0.026* | |
H6B | 0.516805 | 0.524952 | 0.430476 | 0.026* | |
C7A | 0.56873 (11) | 0.66624 (10) | 0.31190 (7) | 0.0154 (3) | 0.764 (2) |
H7A | 0.503410 | 0.689838 | 0.335210 | 0.018* | 0.764 (2) |
C8A | 0.66928 (12) | 0.66100 (11) | 0.35534 (7) | 0.0179 (3) | 0.764 (2) |
H8AA | 0.658329 | 0.608521 | 0.395506 | 0.022* | 0.764 (2) |
H8AB | 0.736066 | 0.640462 | 0.332817 | 0.022* | 0.764 (2) |
C9A | 0.68535 (13) | 0.76606 (12) | 0.37206 (7) | 0.0224 (3) | 0.764 (2) |
H9AA | 0.620205 | 0.784542 | 0.396740 | 0.027* | 0.764 (2) |
H9AB | 0.751039 | 0.762216 | 0.399670 | 0.027* | 0.764 (2) |
C10A | 0.70061 (13) | 0.84922 (13) | 0.31096 (8) | 0.0236 (3) | 0.764 (2) |
H10A | 0.705577 | 0.917085 | 0.322925 | 0.028* | 0.764 (2) |
H10B | 0.770677 | 0.835078 | 0.289082 | 0.028* | 0.764 (2) |
C11A | 0.60496 (14) | 0.85292 (12) | 0.26452 (9) | 0.0260 (3) | 0.764 (2) |
H11A | 0.620895 | 0.902621 | 0.223804 | 0.031* | 0.764 (2) |
H11B | 0.536733 | 0.877347 | 0.283895 | 0.031* | 0.764 (2) |
C12A | 0.58642 (13) | 0.74688 (11) | 0.24956 (7) | 0.0218 (3) | 0.764 (2) |
H12A | 0.651310 | 0.725838 | 0.225669 | 0.026* | 0.764 (2) |
H12B | 0.520971 | 0.750912 | 0.221753 | 0.026* | 0.764 (2) |
C7B | 0.5886 (4) | 0.6714 (3) | 0.2773 (2) | 0.0164 (8)* | 0.236 (2) |
H7B | 0.654473 | 0.667445 | 0.248598 | 0.020* | 0.236 (2) |
C8B | 0.6282 (4) | 0.6972 (4) | 0.3397 (2) | 0.0211 (9)* | 0.236 (2) |
H8BA | 0.681595 | 0.643090 | 0.360956 | 0.025* | 0.236 (2) |
H8BB | 0.564658 | 0.699364 | 0.369620 | 0.025* | 0.236 (2) |
C9B | 0.6840 (5) | 0.8033 (5) | 0.3249 (3) | 0.0253 (11)* | 0.236 (2) |
H9BA | 0.703632 | 0.822863 | 0.365771 | 0.030* | 0.236 (2) |
H9BB | 0.752787 | 0.798721 | 0.299410 | 0.030* | 0.236 (2) |
C10B | 0.6051 (5) | 0.8849 (5) | 0.2868 (3) | 0.0310 (12)* | 0.236 (2) |
H10C | 0.540627 | 0.894511 | 0.314671 | 0.037* | 0.236 (2) |
H10D | 0.642983 | 0.951218 | 0.275477 | 0.037* | 0.236 (2) |
C11B | 0.5647 (5) | 0.8578 (4) | 0.2259 (3) | 0.0281 (11)* | 0.236 (2) |
H11C | 0.627698 | 0.854415 | 0.195799 | 0.034* | 0.236 (2) |
H11D | 0.511351 | 0.911742 | 0.204380 | 0.034* | 0.236 (2) |
C12B | 0.5091 (4) | 0.7538 (4) | 0.2419 (2) | 0.0223 (10)* | 0.236 (2) |
H12C | 0.442666 | 0.758751 | 0.269196 | 0.027* | 0.236 (2) |
H12D | 0.485360 | 0.734877 | 0.201504 | 0.027* | 0.236 (2) |
C13 | 0.80210 (8) | 0.48138 (8) | 0.25293 (5) | 0.01440 (16) | |
H13 | 0.758001 | 0.473260 | 0.294018 | 0.017* | |
C14 | 0.86028 (9) | 0.37583 (8) | 0.25480 (5) | 0.01756 (18) | |
H14A | 0.805163 | 0.324734 | 0.249981 | 0.021* | |
H14B | 0.914089 | 0.381180 | 0.218540 | 0.021* | |
C15 | 0.92010 (9) | 0.34038 (9) | 0.31909 (6) | 0.0213 (2) | |
H15A | 0.865499 | 0.331713 | 0.355075 | 0.026* | |
H15B | 0.957925 | 0.272796 | 0.319978 | 0.026* | |
C16 | 1.00473 (10) | 0.41844 (9) | 0.32836 (6) | 0.0253 (2) | |
H16A | 1.065666 | 0.418585 | 0.296493 | 0.030* | |
H16B | 1.036365 | 0.397295 | 0.372096 | 0.030* | |
C17 | 0.95394 (10) | 0.52728 (9) | 0.32026 (6) | 0.0245 (2) | |
H17A | 1.013528 | 0.576274 | 0.320645 | 0.029* | |
H17B | 0.903890 | 0.530316 | 0.357397 | 0.029* | |
C18 | 0.88909 (8) | 0.56064 (8) | 0.25748 (5) | 0.01730 (18) | |
H18A | 0.940483 | 0.567176 | 0.220010 | 0.021* | |
H18B | 0.852344 | 0.628766 | 0.256333 | 0.021* | |
C19 | 0.76204 (9) | 0.56945 (8) | 0.13712 (5) | 0.01761 (18) | |
H19 | 0.815620 | 0.620819 | 0.145172 | 0.021* | |
C20 | 0.66669 (9) | 0.62922 (8) | 0.09867 (5) | 0.01969 (19) | |
H20A | 0.631965 | 0.677333 | 0.123702 | 0.024* | |
H20B | 0.610184 | 0.580436 | 0.092109 | 0.024* | |
C21 | 0.70539 (12) | 0.69013 (10) | 0.03292 (6) | 0.0263 (2) | |
H21A | 0.641073 | 0.725578 | 0.008716 | 0.032* | |
H21B | 0.757016 | 0.743187 | 0.039309 | 0.032* | |
C22 | 0.76286 (11) | 0.61869 (11) | −0.00592 (6) | 0.0281 (2) | |
H22A | 0.709507 | 0.569133 | −0.015308 | 0.034* | |
H22B | 0.789769 | 0.659608 | −0.047588 | 0.034* | |
C23 | 0.85958 (11) | 0.56022 (13) | 0.03128 (6) | 0.0324 (3) | |
H23A | 0.916043 | 0.609584 | 0.036983 | 0.039* | |
H23B | 0.893684 | 0.512110 | 0.006036 | 0.039* | |
C24 | 0.82299 (10) | 0.49925 (10) | 0.09787 (6) | 0.0246 (2) | |
H24A | 0.773750 | 0.443991 | 0.092139 | 0.030* | |
H24B | 0.888637 | 0.466436 | 0.121932 | 0.030* | |
C25 | 0.52184 (9) | 0.35424 (9) | 0.16646 (5) | 0.01896 (19) | |
H25 | 0.597363 | 0.341290 | 0.185299 | 0.023* | |
C26 | 0.53797 (11) | 0.35895 (10) | 0.09370 (6) | 0.0254 (2) | |
H26A | 0.465113 | 0.365339 | 0.072594 | 0.030* | |
H26B | 0.580486 | 0.420281 | 0.074137 | 0.030* | |
C27 | 0.59979 (13) | 0.26151 (12) | 0.08260 (7) | 0.0348 (3) | |
H27A | 0.606521 | 0.264159 | 0.035591 | 0.042* | |
H27B | 0.675255 | 0.259074 | 0.100092 | 0.042* | |
C28 | 0.54091 (15) | 0.16428 (12) | 0.11476 (8) | 0.0403 (3) | |
H28A | 0.586739 | 0.103131 | 0.109840 | 0.048* | |
H28B | 0.469871 | 0.161735 | 0.092897 | 0.048* | |
C29 | 0.51895 (13) | 0.16058 (10) | 0.18651 (8) | 0.0344 (3) | |
H29A | 0.590038 | 0.153385 | 0.209575 | 0.041* | |
H29B | 0.474895 | 0.099740 | 0.204940 | 0.041* | |
C30 | 0.45669 (10) | 0.25831 (9) | 0.19645 (6) | 0.0243 (2) | |
H30A | 0.445384 | 0.255274 | 0.243252 | 0.029* | |
H30B | 0.383225 | 0.262887 | 0.176175 | 0.029* | |
C31 | 0.37318 (9) | 0.49231 (10) | 0.15624 (6) | 0.0235 (2) | |
H31A | 0.345103 | 0.438981 | 0.134058 | 0.028* | 0.146 (3) |
H31 | 0.368796 | 0.474054 | 0.112875 | 0.028* | 0.854 (3) |
C32A | 0.36726 (13) | 0.61028 (13) | 0.14610 (11) | 0.0417 (5) | 0.854 (3) |
H32A | 0.369964 | 0.630334 | 0.188523 | 0.050* | 0.854 (3) |
H32B | 0.432003 | 0.639139 | 0.120149 | 0.050* | 0.854 (3) |
C33A | 0.26110 (14) | 0.65527 (19) | 0.11151 (13) | 0.0558 (7) | 0.854 (3) |
H33A | 0.257855 | 0.730902 | 0.107654 | 0.067* | 0.854 (3) |
H33B | 0.262027 | 0.641290 | 0.067352 | 0.067* | 0.854 (3) |
C34A | 0.15872 (13) | 0.60892 (16) | 0.14802 (10) | 0.0380 (4) | 0.854 (3) |
H34A | 0.151578 | 0.631812 | 0.189561 | 0.046* | 0.854 (3) |
H34B | 0.092168 | 0.634090 | 0.122301 | 0.046* | 0.854 (3) |
C35A | 0.16544 (11) | 0.49289 (15) | 0.16092 (9) | 0.0327 (4) | 0.854 (3) |
H35A | 0.162528 | 0.469919 | 0.119420 | 0.039* | 0.854 (3) |
H35B | 0.100953 | 0.465170 | 0.187563 | 0.039* | 0.854 (3) |
C36A | 0.27137 (11) | 0.44999 (12) | 0.19583 (8) | 0.0259 (3) | 0.854 (3) |
H36A | 0.273532 | 0.373862 | 0.202917 | 0.031* | 0.854 (3) |
H36B | 0.272317 | 0.469121 | 0.238578 | 0.031* | 0.854 (3) |
C32B | 0.3846 (7) | 0.5883 (6) | 0.1046 (4) | 0.0232 (17)* | 0.146 (3) |
H32C | 0.433666 | 0.572991 | 0.069662 | 0.028* | 0.146 (3) |
H32D | 0.419377 | 0.641784 | 0.123210 | 0.028* | 0.146 (3) |
C33B | 0.2725 (9) | 0.6299 (8) | 0.0763 (5) | 0.032 (2)* | 0.146 (3) |
H33C | 0.282102 | 0.695461 | 0.044603 | 0.039* | 0.146 (3) |
H33D | 0.240592 | 0.579831 | 0.053626 | 0.039* | 0.146 (3) |
C34B | 0.1980 (11) | 0.6470 (9) | 0.1288 (5) | 0.035 (2)* | 0.146 (3) |
H34C | 0.126010 | 0.675148 | 0.110407 | 0.042* | 0.146 (3) |
H34D | 0.229599 | 0.698653 | 0.150260 | 0.042* | 0.146 (3) |
C35B | 0.1794 (8) | 0.5469 (8) | 0.1792 (5) | 0.030 (2)* | 0.146 (3) |
H35C | 0.141737 | 0.496759 | 0.159142 | 0.036* | 0.146 (3) |
H35D | 0.132414 | 0.561669 | 0.215183 | 0.036* | 0.146 (3) |
C36B | 0.2943 (9) | 0.5015 (9) | 0.2052 (5) | 0.034 (2)* | 0.146 (3) |
H36C | 0.323952 | 0.546161 | 0.232468 | 0.040* | 0.146 (3) |
H36D | 0.284092 | 0.432550 | 0.232990 | 0.040* | 0.146 (3) |
C37 | 0.61583 (8) | 0.24326 (8) | 0.34115 (5) | 0.01769 (18) | |
C38 | 0.62239 (8) | 0.14243 (8) | 0.38129 (5) | 0.01631 (17) | |
C39 | 0.53396 (9) | 0.07706 (9) | 0.38354 (6) | 0.0204 (2) | |
H39 | 0.471098 | 0.098276 | 0.357357 | 0.025* | |
C40 | 0.53907 (9) | −0.01897 (9) | 0.42438 (6) | 0.0209 (2) | |
H40 | 0.480094 | −0.064962 | 0.426757 | 0.025* | |
C41 | 0.63184 (9) | −0.04632 (8) | 0.46155 (5) | 0.01995 (19) | |
C42 | 0.72100 (10) | 0.01632 (9) | 0.45953 (6) | 0.0260 (2) | |
H42 | 0.783815 | −0.005819 | 0.485585 | 0.031* | |
C43 | 0.71624 (9) | 0.11212 (9) | 0.41852 (6) | 0.0234 (2) | |
H43 | 0.776364 | 0.156944 | 0.415716 | 0.028* | |
F2 | −0.05179 (6) | 0.76843 (6) | 0.35769 (4) | 0.02630 (15) | |
F3 | −0.04263 (7) | 0.61787 (6) | 0.46154 (4) | 0.03156 (17) | |
F4 | 0.14075 (8) | 0.58544 (7) | 0.53696 (4) | 0.0379 (2) | |
F5 | 0.31575 (8) | 0.70966 (7) | 0.50452 (5) | 0.0405 (2) | |
F6 | 0.30875 (6) | 0.86273 (6) | 0.40161 (4) | 0.03312 (18) | |
F7 | −0.03531 (5) | 0.97154 (5) | 0.40045 (3) | 0.02145 (13) | |
F8 | −0.03525 (6) | 1.11860 (6) | 0.46882 (4) | 0.02597 (15) | |
F9 | 0.13222 (7) | 1.25359 (6) | 0.45417 (4) | 0.03056 (17) | |
F10 | 0.29578 (7) | 1.24196 (6) | 0.36392 (4) | 0.03015 (16) | |
F11 | 0.29884 (6) | 1.09705 (6) | 0.29689 (4) | 0.02678 (15) | |
F12 | −0.05031 (6) | 1.09714 (6) | 0.27387 (4) | 0.02802 (15) | |
F13 | −0.19995 (7) | 1.10682 (7) | 0.18506 (4) | 0.0403 (2) | |
F14 | −0.21436 (8) | 0.95434 (8) | 0.11699 (4) | 0.0469 (2) | |
F15 | −0.07651 (9) | 0.78476 (7) | 0.14632 (4) | 0.0453 (2) | |
F16 | 0.07024 (8) | 0.76763 (6) | 0.24002 (4) | 0.03439 (18) | |
C44 | 0.12937 (9) | 0.82299 (8) | 0.37139 (6) | 0.01900 (19) | |
C45 | 0.04288 (9) | 0.75696 (9) | 0.39110 (6) | 0.02016 (19) | |
C46 | 0.04444 (10) | 0.67803 (9) | 0.44575 (6) | 0.0233 (2) | |
C47 | 0.13671 (11) | 0.66154 (9) | 0.48412 (6) | 0.0264 (2) | |
C48 | 0.22456 (11) | 0.72453 (10) | 0.46742 (6) | 0.0273 (2) | |
C49 | 0.21914 (9) | 0.80237 (9) | 0.41286 (6) | 0.0233 (2) | |
C50 | 0.13296 (8) | 1.02259 (8) | 0.34589 (5) | 0.01730 (18) | |
C51 | 0.05085 (8) | 1.03495 (8) | 0.39121 (5) | 0.01742 (18) | |
C52 | 0.04843 (9) | 1.11076 (8) | 0.42697 (5) | 0.01913 (19) | |
C53 | 0.13194 (10) | 1.18093 (8) | 0.41886 (6) | 0.0214 (2) | |
C54 | 0.21402 (9) | 1.17386 (8) | 0.37400 (6) | 0.0211 (2) | |
C55 | 0.21319 (9) | 1.09622 (9) | 0.33926 (5) | 0.01928 (19) | |
C56 | 0.02351 (9) | 0.93270 (9) | 0.26149 (5) | 0.01989 (19) | |
C57 | −0.05082 (10) | 1.01562 (9) | 0.24457 (6) | 0.0220 (2) | |
C58 | −0.13061 (10) | 1.02409 (11) | 0.19734 (6) | 0.0280 (2) | |
C59 | −0.13849 (12) | 0.94712 (12) | 0.16341 (6) | 0.0324 (3) | |
C60 | −0.06861 (12) | 0.86179 (11) | 0.17846 (6) | 0.0310 (3) | |
C61 | 0.00824 (11) | 0.85585 (10) | 0.22664 (6) | 0.0255 (2) | |
C62 | 0.24065 (11) | 0.91266 (11) | 0.26398 (7) | 0.0307 (3) | |
H62A | 0.307621 | 0.915690 | 0.288662 | 0.046* | |
H62B | 0.239339 | 0.969189 | 0.225880 | 0.046* | |
H62C | 0.240187 | 0.846660 | 0.250211 | 0.046* | |
B1 | 0.13144 (10) | 0.92343 (10) | 0.30953 (6) | 0.0191 (2) | |
C63A | 1.0671 (2) | 0.1870 (2) | 0.11163 (15) | 0.0357 (6) | 0.5 |
C64A | 1.1126 (5) | 0.1153 (6) | 0.0784 (3) | 0.0540 (15) | 0.5 |
H64A | 1.180367 | 0.080166 | 0.092217 | 0.065* | 0.5 |
C65A | 1.0589 (4) | 0.0948 (4) | 0.0248 (2) | 0.0676 (13) | 0.5 |
H65A | 1.090918 | 0.046012 | 0.002308 | 0.081* | 0.5 |
C66A | 0.9611 (4) | 0.1440 (4) | 0.0044 (2) | 0.0560 (10) | 0.5 |
H66A | 0.925299 | 0.130030 | −0.032235 | 0.067* | 0.5 |
C67A | 0.9149 (7) | 0.2148 (7) | 0.0380 (3) | 0.0579 (16) | 0.5 |
H67A | 0.845935 | 0.248576 | 0.025325 | 0.070* | 0.5 |
C68A | 0.9692 (5) | 0.2354 (4) | 0.0893 (2) | 0.0476 (11) | 0.5 |
H68A | 0.937818 | 0.285859 | 0.110801 | 0.057* | 0.5 |
C69A | 1.1258 (5) | 0.2084 (5) | 0.1680 (3) | 0.0561 (15) | 0.5 |
H69A | 1.138677 | 0.143906 | 0.199579 | 0.084* | 0.5 |
H69B | 1.080809 | 0.256357 | 0.187902 | 0.084* | 0.5 |
H69C | 1.196801 | 0.239092 | 0.153623 | 0.084* | 0.5 |
C63B | 1.0041 (3) | 0.1871 (3) | 0.06176 (16) | 0.0400 (7) | 0.5 |
C64B | 1.0927 (5) | 0.1196 (5) | 0.0574 (3) | 0.0387 (10) | 0.5 |
H64B | 1.097031 | 0.082896 | 0.023361 | 0.046* | 0.5 |
C65B | 1.1761 (3) | 0.1065 (3) | 0.10415 (19) | 0.0461 (8) | 0.5 |
H65B | 1.237395 | 0.060883 | 0.101487 | 0.055* | 0.5 |
C66B | 1.1697 (4) | 0.1592 (3) | 0.15362 (19) | 0.0465 (9) | 0.5 |
H66B | 1.226463 | 0.149678 | 0.184864 | 0.056* | 0.5 |
C67B | 1.0823 (4) | 0.2252 (4) | 0.1581 (3) | 0.0465 (11) | 0.5 |
H67B | 1.077876 | 0.261616 | 0.192212 | 0.056* | 0.5 |
C68B | 0.9993 (4) | 0.2384 (4) | 0.1118 (2) | 0.0457 (10) | 0.5 |
H68B | 0.938143 | 0.283953 | 0.115108 | 0.055* | 0.5 |
C69B | 0.9157 (6) | 0.2000 (7) | 0.0132 (3) | 0.064 (2) | 0.5 |
H69D | 0.854614 | 0.155444 | 0.030432 | 0.096* | 0.5 |
H69E | 0.944982 | 0.181047 | −0.026316 | 0.096* | 0.5 |
H69F | 0.888968 | 0.272002 | 0.003462 | 0.096* | 0.5 |
C70 | 0.4917 (5) | 1.0253 (4) | −0.0179 (2) | 0.0336 (11)* | 0.290 (3) |
C71 | 0.5723 (6) | 0.9686 (5) | 0.0206 (3) | 0.0257 (10)* | 0.290 (3) |
H71 | 0.647787 | 0.975667 | 0.008032 | 0.031* | 0.290 (3) |
C72 | 0.5438 (4) | 0.9018 (4) | 0.0773 (3) | 0.0294 (10)* | 0.290 (3) |
H72 | 0.599320 | 0.862207 | 0.103469 | 0.035* | 0.290 (3) |
C73 | 0.4321 (5) | 0.8927 (4) | 0.0962 (3) | 0.0321 (11)* | 0.290 (3) |
H73 | 0.411131 | 0.847813 | 0.135316 | 0.038* | 0.290 (3) |
C74 | 0.3548 (6) | 0.9494 (5) | 0.0572 (3) | 0.0442 (14)* | 0.290 (3) |
H74 | 0.279015 | 0.941405 | 0.068909 | 0.053* | 0.290 (3) |
C75 | 0.3825 (6) | 1.0179 (6) | 0.0014 (4) | 0.0313 (14)* | 0.290 (3) |
H75 | 0.326996 | 1.059707 | −0.023554 | 0.038* | 0.290 (3) |
C76 | 0.5240 (7) | 1.0995 (5) | −0.0797 (3) | 0.0466 (15)* | 0.290 (3) |
H76A | 0.577987 | 1.065504 | −0.104025 | 0.070* | 0.290 (3) |
H76B | 0.556529 | 1.160294 | −0.069018 | 0.070* | 0.290 (3) |
H76C | 0.458205 | 1.120795 | −0.106054 | 0.070* | 0.290 (3) |
C70B | 0.5530 (4) | 1.0402 (4) | −0.0334 (2) | 0.0349 (16)* | 0.210 (3) |
C71B | 0.5971 (4) | 0.9610 (5) | 0.0139 (3) | 0.0243 (17)* | 0.210 (3) |
H71B | 0.674628 | 0.947487 | 0.015495 | 0.029* | 0.210 (3) |
C72B | 0.5278 (6) | 0.9016 (4) | 0.0588 (3) | 0.055 (3)* | 0.210 (3) |
H72B | 0.557933 | 0.847531 | 0.091086 | 0.066* | 0.210 (3) |
C73B | 0.4143 (6) | 0.9214 (6) | 0.0564 (3) | 0.070 (3)* | 0.210 (3) |
H73B | 0.366959 | 0.880824 | 0.087125 | 0.084* | 0.210 (3) |
C74B | 0.3702 (3) | 1.0006 (6) | 0.0092 (4) | 0.054 (4)* | 0.210 (3) |
H74B | 0.292679 | 1.014073 | 0.007573 | 0.065* | 0.210 (3) |
C75B | 0.4395 (4) | 1.0599 (5) | −0.0357 (3) | 0.0337 (17)* | 0.210 (3) |
H75B | 0.409373 | 1.114031 | −0.068019 | 0.040* | 0.210 (3) |
C76B | 0.6380 (13) | 1.0964 (13) | −0.0841 (8) | 0.084 (4)* | 0.210 (3) |
H76D | 0.695364 | 1.125248 | −0.061800 | 0.127* | 0.210 (3) |
H76E | 0.599874 | 1.151991 | −0.114432 | 0.127* | 0.210 (3) |
H76F | 0.671931 | 1.047048 | −0.107786 | 0.127* | 0.210 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ti1 | 0.01124 (7) | 0.01433 (8) | 0.01625 (8) | −0.00037 (6) | −0.00221 (6) | 0.00233 (6) |
F1 | 0.0394 (4) | 0.0171 (3) | 0.0286 (4) | −0.0027 (3) | −0.0026 (3) | 0.0066 (3) |
N1 | 0.0154 (4) | 0.0135 (4) | 0.0297 (5) | −0.0002 (3) | −0.0050 (3) | −0.0026 (3) |
N2 | 0.0131 (3) | 0.0170 (4) | 0.0151 (4) | −0.0010 (3) | −0.0024 (3) | 0.0006 (3) |
N3 | 0.0124 (3) | 0.0200 (4) | 0.0203 (4) | −0.0008 (3) | −0.0029 (3) | 0.0008 (3) |
N4 | 0.0168 (4) | 0.0180 (4) | 0.0188 (4) | 0.0014 (3) | −0.0013 (3) | −0.0003 (3) |
C1 | 0.0177 (4) | 0.0174 (4) | 0.0200 (4) | 0.0024 (3) | −0.0043 (3) | −0.0088 (4) |
C2 | 0.0214 (5) | 0.0284 (6) | 0.0240 (5) | 0.0083 (4) | −0.0025 (4) | −0.0109 (4) |
C3 | 0.0225 (5) | 0.0397 (7) | 0.0262 (6) | 0.0037 (5) | 0.0008 (4) | −0.0154 (5) |
C4 | 0.0328 (6) | 0.0386 (7) | 0.0228 (5) | −0.0024 (5) | 0.0034 (5) | −0.0124 (5) |
C5 | 0.0347 (6) | 0.0264 (6) | 0.0190 (5) | −0.0013 (5) | −0.0050 (4) | −0.0086 (4) |
C6 | 0.0254 (5) | 0.0200 (5) | 0.0214 (5) | 0.0021 (4) | −0.0090 (4) | −0.0086 (4) |
C7A | 0.0158 (5) | 0.0132 (5) | 0.0179 (6) | −0.0011 (4) | 0.0003 (4) | −0.0050 (4) |
C8A | 0.0178 (6) | 0.0195 (6) | 0.0170 (6) | −0.0037 (5) | −0.0012 (5) | −0.0043 (5) |
C9A | 0.0224 (6) | 0.0253 (7) | 0.0226 (7) | −0.0092 (5) | 0.0035 (5) | −0.0112 (6) |
C10A | 0.0254 (7) | 0.0198 (7) | 0.0270 (7) | −0.0072 (6) | 0.0053 (6) | −0.0072 (6) |
C11A | 0.0292 (8) | 0.0161 (6) | 0.0323 (8) | −0.0018 (5) | −0.0025 (6) | −0.0042 (6) |
C12A | 0.0272 (7) | 0.0153 (6) | 0.0220 (7) | −0.0019 (5) | −0.0054 (5) | −0.0012 (5) |
C13 | 0.0125 (4) | 0.0150 (4) | 0.0152 (4) | 0.0004 (3) | −0.0010 (3) | −0.0021 (3) |
C14 | 0.0169 (4) | 0.0147 (4) | 0.0209 (5) | 0.0021 (3) | −0.0026 (3) | −0.0036 (4) |
C15 | 0.0212 (5) | 0.0170 (5) | 0.0243 (5) | 0.0026 (4) | −0.0066 (4) | −0.0008 (4) |
C16 | 0.0199 (5) | 0.0246 (5) | 0.0292 (6) | −0.0001 (4) | −0.0104 (4) | 0.0002 (4) |
C17 | 0.0284 (5) | 0.0201 (5) | 0.0247 (5) | −0.0040 (4) | −0.0117 (4) | −0.0025 (4) |
C18 | 0.0175 (4) | 0.0151 (4) | 0.0189 (4) | −0.0013 (3) | −0.0040 (3) | −0.0023 (3) |
C19 | 0.0179 (4) | 0.0205 (5) | 0.0136 (4) | −0.0050 (4) | −0.0012 (3) | −0.0008 (3) |
C20 | 0.0247 (5) | 0.0175 (5) | 0.0159 (4) | 0.0010 (4) | −0.0021 (4) | −0.0014 (4) |
C21 | 0.0383 (6) | 0.0212 (5) | 0.0176 (5) | −0.0034 (5) | −0.0020 (4) | 0.0012 (4) |
C22 | 0.0318 (6) | 0.0356 (7) | 0.0157 (5) | −0.0019 (5) | 0.0002 (4) | −0.0027 (4) |
C23 | 0.0250 (6) | 0.0511 (8) | 0.0196 (5) | 0.0011 (5) | 0.0040 (4) | −0.0043 (5) |
C24 | 0.0201 (5) | 0.0335 (6) | 0.0189 (5) | 0.0054 (4) | −0.0001 (4) | −0.0034 (4) |
C25 | 0.0158 (4) | 0.0202 (5) | 0.0199 (5) | −0.0029 (3) | −0.0030 (3) | −0.0011 (4) |
C26 | 0.0288 (6) | 0.0254 (6) | 0.0220 (5) | −0.0028 (4) | −0.0034 (4) | −0.0041 (4) |
C27 | 0.0416 (7) | 0.0346 (7) | 0.0297 (6) | 0.0036 (6) | 0.0005 (5) | −0.0106 (5) |
C28 | 0.0515 (9) | 0.0261 (7) | 0.0459 (8) | 0.0018 (6) | −0.0035 (7) | −0.0137 (6) |
C29 | 0.0379 (7) | 0.0212 (6) | 0.0421 (8) | 0.0004 (5) | −0.0001 (6) | −0.0023 (5) |
C30 | 0.0198 (5) | 0.0203 (5) | 0.0308 (6) | −0.0042 (4) | −0.0020 (4) | −0.0002 (4) |
C31 | 0.0131 (4) | 0.0346 (6) | 0.0207 (5) | 0.0023 (4) | −0.0039 (4) | −0.0011 (4) |
C32A | 0.0173 (6) | 0.0287 (8) | 0.0685 (13) | 0.0026 (5) | −0.0047 (7) | 0.0140 (8) |
C33A | 0.0191 (7) | 0.0564 (13) | 0.0720 (16) | 0.0111 (7) | −0.0030 (8) | 0.0301 (12) |
C34A | 0.0165 (6) | 0.0445 (10) | 0.0499 (10) | 0.0080 (6) | −0.0056 (6) | −0.0035 (8) |
C35A | 0.0125 (5) | 0.0508 (10) | 0.0389 (8) | 0.0015 (6) | −0.0016 (5) | −0.0188 (7) |
C36A | 0.0140 (5) | 0.0274 (7) | 0.0373 (8) | −0.0007 (5) | 0.0014 (5) | −0.0096 (6) |
C37 | 0.0159 (4) | 0.0184 (5) | 0.0181 (4) | 0.0008 (3) | −0.0021 (3) | −0.0024 (4) |
C38 | 0.0170 (4) | 0.0140 (4) | 0.0165 (4) | 0.0008 (3) | −0.0019 (3) | −0.0002 (3) |
C39 | 0.0167 (4) | 0.0206 (5) | 0.0226 (5) | −0.0014 (4) | −0.0048 (4) | −0.0008 (4) |
C40 | 0.0205 (5) | 0.0180 (5) | 0.0237 (5) | −0.0047 (4) | −0.0010 (4) | −0.0023 (4) |
C41 | 0.0256 (5) | 0.0137 (4) | 0.0187 (5) | 0.0003 (4) | 0.0004 (4) | 0.0008 (4) |
C42 | 0.0231 (5) | 0.0212 (5) | 0.0295 (6) | −0.0010 (4) | −0.0094 (4) | 0.0053 (4) |
C43 | 0.0194 (5) | 0.0191 (5) | 0.0282 (5) | −0.0030 (4) | −0.0076 (4) | 0.0042 (4) |
F2 | 0.0200 (3) | 0.0257 (4) | 0.0325 (4) | −0.0058 (3) | −0.0057 (3) | −0.0031 (3) |
F3 | 0.0392 (4) | 0.0237 (4) | 0.0318 (4) | −0.0086 (3) | 0.0075 (3) | −0.0055 (3) |
F4 | 0.0606 (6) | 0.0280 (4) | 0.0226 (4) | 0.0073 (4) | −0.0036 (4) | −0.0006 (3) |
F5 | 0.0411 (5) | 0.0377 (5) | 0.0434 (5) | 0.0115 (4) | −0.0253 (4) | −0.0102 (4) |
F6 | 0.0195 (3) | 0.0321 (4) | 0.0485 (5) | −0.0027 (3) | −0.0116 (3) | −0.0087 (4) |
F7 | 0.0169 (3) | 0.0217 (3) | 0.0262 (3) | −0.0035 (2) | 0.0023 (2) | −0.0057 (3) |
F8 | 0.0255 (3) | 0.0300 (4) | 0.0236 (3) | 0.0070 (3) | 0.0002 (3) | −0.0097 (3) |
F9 | 0.0420 (4) | 0.0208 (3) | 0.0325 (4) | 0.0045 (3) | −0.0126 (3) | −0.0136 (3) |
F10 | 0.0327 (4) | 0.0225 (3) | 0.0356 (4) | −0.0128 (3) | −0.0089 (3) | −0.0039 (3) |
F11 | 0.0210 (3) | 0.0335 (4) | 0.0270 (3) | −0.0115 (3) | 0.0040 (3) | −0.0075 (3) |
F12 | 0.0328 (4) | 0.0231 (3) | 0.0286 (4) | 0.0052 (3) | −0.0073 (3) | −0.0067 (3) |
F13 | 0.0340 (4) | 0.0447 (5) | 0.0370 (5) | 0.0084 (4) | −0.0132 (4) | 0.0035 (4) |
F14 | 0.0454 (5) | 0.0627 (6) | 0.0306 (4) | −0.0176 (5) | −0.0200 (4) | −0.0006 (4) |
F15 | 0.0687 (6) | 0.0400 (5) | 0.0323 (4) | −0.0210 (5) | −0.0113 (4) | −0.0150 (4) |
F16 | 0.0472 (5) | 0.0240 (4) | 0.0360 (4) | 0.0005 (3) | −0.0056 (4) | −0.0154 (3) |
C44 | 0.0169 (4) | 0.0168 (4) | 0.0247 (5) | 0.0015 (3) | −0.0027 (4) | −0.0078 (4) |
C45 | 0.0194 (4) | 0.0184 (5) | 0.0241 (5) | 0.0010 (4) | −0.0030 (4) | −0.0078 (4) |
C46 | 0.0294 (5) | 0.0179 (5) | 0.0242 (5) | −0.0004 (4) | 0.0019 (4) | −0.0083 (4) |
C47 | 0.0392 (6) | 0.0193 (5) | 0.0211 (5) | 0.0071 (5) | −0.0033 (5) | −0.0062 (4) |
C48 | 0.0303 (6) | 0.0244 (6) | 0.0293 (6) | 0.0095 (5) | −0.0117 (5) | −0.0110 (5) |
C49 | 0.0197 (5) | 0.0206 (5) | 0.0313 (6) | 0.0019 (4) | −0.0058 (4) | −0.0094 (4) |
C50 | 0.0161 (4) | 0.0171 (4) | 0.0189 (4) | −0.0019 (3) | −0.0017 (3) | −0.0039 (4) |
C51 | 0.0165 (4) | 0.0161 (4) | 0.0193 (4) | −0.0003 (3) | −0.0025 (3) | −0.0026 (4) |
C52 | 0.0209 (4) | 0.0183 (5) | 0.0178 (4) | 0.0057 (4) | −0.0039 (4) | −0.0037 (4) |
C53 | 0.0284 (5) | 0.0147 (4) | 0.0220 (5) | 0.0037 (4) | −0.0107 (4) | −0.0054 (4) |
C54 | 0.0237 (5) | 0.0154 (4) | 0.0234 (5) | −0.0041 (4) | −0.0085 (4) | −0.0009 (4) |
C55 | 0.0178 (4) | 0.0203 (5) | 0.0195 (5) | −0.0037 (4) | −0.0024 (4) | −0.0030 (4) |
C56 | 0.0215 (5) | 0.0197 (5) | 0.0189 (5) | −0.0040 (4) | −0.0004 (4) | −0.0045 (4) |
C57 | 0.0228 (5) | 0.0222 (5) | 0.0206 (5) | −0.0031 (4) | −0.0017 (4) | −0.0028 (4) |
C58 | 0.0249 (5) | 0.0315 (6) | 0.0241 (5) | −0.0028 (5) | −0.0048 (4) | 0.0030 (5) |
C59 | 0.0323 (6) | 0.0420 (8) | 0.0210 (5) | −0.0156 (5) | −0.0087 (5) | 0.0007 (5) |
C60 | 0.0408 (7) | 0.0317 (6) | 0.0226 (5) | −0.0163 (5) | −0.0035 (5) | −0.0076 (5) |
C61 | 0.0316 (6) | 0.0232 (5) | 0.0229 (5) | −0.0056 (4) | −0.0024 (4) | −0.0065 (4) |
C62 | 0.0237 (5) | 0.0361 (7) | 0.0363 (7) | −0.0040 (5) | 0.0075 (5) | −0.0168 (6) |
B1 | 0.0167 (5) | 0.0191 (5) | 0.0230 (5) | −0.0021 (4) | −0.0004 (4) | −0.0076 (4) |
C63A | 0.0316 (13) | 0.0357 (15) | 0.0337 (14) | −0.0109 (11) | −0.0015 (11) | 0.0087 (11) |
C64A | 0.030 (2) | 0.072 (3) | 0.056 (4) | 0.015 (2) | −0.005 (2) | −0.008 (3) |
C65A | 0.062 (3) | 0.092 (4) | 0.058 (3) | 0.008 (2) | 0.006 (2) | −0.039 (3) |
C66A | 0.051 (2) | 0.077 (3) | 0.0391 (19) | −0.013 (2) | 0.0009 (17) | −0.008 (2) |
C67A | 0.042 (2) | 0.075 (4) | 0.048 (3) | 0.013 (2) | −0.002 (3) | 0.005 (3) |
C68A | 0.057 (3) | 0.040 (2) | 0.044 (3) | 0.0140 (19) | −0.0040 (19) | −0.0051 (19) |
C69A | 0.047 (3) | 0.056 (3) | 0.057 (3) | −0.016 (3) | −0.006 (3) | 0.010 (2) |
C63B | 0.0305 (13) | 0.0408 (16) | 0.0405 (16) | −0.0032 (12) | 0.0004 (12) | 0.0106 (13) |
C64B | 0.032 (2) | 0.0411 (19) | 0.040 (3) | 0.0056 (16) | −0.0020 (17) | −0.003 (2) |
C65B | 0.0390 (17) | 0.0400 (17) | 0.053 (2) | 0.0068 (13) | −0.0040 (15) | 0.0037 (15) |
C66B | 0.048 (2) | 0.043 (2) | 0.0397 (18) | −0.0163 (16) | −0.0117 (15) | 0.0134 (15) |
C67B | 0.063 (3) | 0.033 (2) | 0.044 (3) | −0.015 (2) | 0.021 (2) | −0.0081 (17) |
C68B | 0.052 (3) | 0.0318 (17) | 0.050 (3) | −0.0054 (19) | 0.017 (2) | −0.002 (2) |
C69B | 0.044 (3) | 0.077 (5) | 0.059 (4) | −0.004 (3) | −0.009 (3) | 0.018 (4) |
Ti1—N2 | 1.8869 (9) | C34A—H34B | 0.9900 |
Ti1—N1 | 1.8912 (10) | C35A—C36A | 1.525 (2) |
Ti1—N3 | 1.8921 (9) | C35A—H35A | 0.9900 |
Ti1—N4 | 2.1608 (9) | C35A—H35B | 0.9900 |
Ti1—C13 | 2.6187 (10) | C36A—H36A | 0.9900 |
Ti1—C25 | 2.6338 (11) | C36A—H36B | 0.9900 |
Ti1—C1 | 2.6802 (11) | C32B—C33B | 1.533 (13) |
F1—C41 | 1.3465 (12) | C32B—H32C | 0.9900 |
N1—C1 | 1.4802 (15) | C32B—H32D | 0.9900 |
N1—C7A | 1.4966 (16) | C33B—C34B | 1.468 (16) |
N1—C7B | 1.503 (5) | C33B—H33C | 0.9900 |
N2—C19 | 1.4714 (13) | C33B—H33D | 0.9900 |
N2—C13 | 1.4817 (13) | C34B—C35B | 1.541 (15) |
N3—C31 | 1.4721 (13) | C34B—H34C | 0.9900 |
N3—C25 | 1.4859 (15) | C34B—H34D | 0.9900 |
N4—C37 | 1.1472 (14) | C35B—C36B | 1.561 (14) |
C1—C2 | 1.5370 (15) | C35B—H35C | 0.9900 |
C1—C6 | 1.5407 (15) | C35B—H35D | 0.9900 |
C1—H1 | 1.0000 | C36B—H36C | 0.9900 |
C2—C3 | 1.5311 (19) | C36B—H36D | 0.9900 |
C2—H2A | 0.9900 | C37—C38 | 1.4282 (14) |
C2—H2B | 0.9900 | C38—C43 | 1.3949 (14) |
C3—C4 | 1.5325 (19) | C38—C39 | 1.3964 (15) |
C3—H3A | 0.9900 | C39—C40 | 1.3828 (15) |
C3—H3B | 0.9900 | C39—H39 | 0.9500 |
C4—C5 | 1.5288 (19) | C40—C41 | 1.3784 (16) |
C4—H4A | 0.9900 | C40—H40 | 0.9500 |
C4—H4B | 0.9900 | C41—C42 | 1.3810 (16) |
C5—C6 | 1.5252 (18) | C42—C43 | 1.3818 (16) |
C5—H5A | 0.9900 | C42—H42 | 0.9500 |
C5—H5B | 0.9900 | C43—H43 | 0.9500 |
C6—H6A | 0.9900 | F2—C45 | 1.3464 (13) |
C6—H6B | 0.9900 | F3—C46 | 1.3402 (14) |
C7A—C8A | 1.5315 (19) | F4—C47 | 1.3417 (14) |
C7A—C12A | 1.532 (2) | F5—C48 | 1.3527 (14) |
C7A—H7A | 1.0000 | F6—C49 | 1.3598 (14) |
C8A—C9A | 1.529 (2) | F7—C51 | 1.3499 (12) |
C8A—H8AA | 0.9900 | F8—C52 | 1.3489 (13) |
C8A—H8AB | 0.9900 | F9—C53 | 1.3386 (13) |
C9A—C10A | 1.528 (2) | F10—C54 | 1.3485 (13) |
C9A—H9AA | 0.9900 | F11—C55 | 1.3571 (13) |
C9A—H9AB | 0.9900 | F12—C57 | 1.3559 (14) |
C10A—C11A | 1.527 (2) | F13—C58 | 1.3432 (16) |
C10A—H10A | 0.9900 | F14—C59 | 1.3450 (14) |
C10A—H10B | 0.9900 | F15—C60 | 1.3488 (16) |
C11A—C12A | 1.531 (2) | F16—C61 | 1.3506 (15) |
C11A—H11A | 0.9900 | C44—C45 | 1.3912 (16) |
C11A—H11B | 0.9900 | C44—C49 | 1.3941 (15) |
C12A—H12A | 0.9900 | C44—B1 | 1.6625 (17) |
C12A—H12B | 0.9900 | C45—C46 | 1.3887 (17) |
C7B—C12B | 1.516 (7) | C46—C47 | 1.3788 (18) |
C7B—C8B | 1.523 (7) | C47—C48 | 1.372 (2) |
C7B—H7B | 1.0000 | C48—C49 | 1.3801 (18) |
C8B—C9B | 1.555 (8) | C50—C55 | 1.3873 (15) |
C8B—H8BA | 0.9900 | C50—C51 | 1.3978 (15) |
C8B—H8BB | 0.9900 | C50—B1 | 1.6594 (16) |
C9B—C10B | 1.526 (8) | C51—C52 | 1.3796 (15) |
C9B—H9BA | 0.9900 | C52—C53 | 1.3835 (16) |
C9B—H9BB | 0.9900 | C53—C54 | 1.3759 (18) |
C10B—C11B | 1.505 (9) | C54—C55 | 1.3865 (16) |
C10B—H10C | 0.9900 | C56—C57 | 1.3891 (16) |
C10B—H10D | 0.9900 | C56—C61 | 1.3977 (16) |
C11B—C12B | 1.529 (8) | C56—B1 | 1.6573 (16) |
C11B—H11C | 0.9900 | C57—C58 | 1.3890 (16) |
C11B—H11D | 0.9900 | C58—C59 | 1.374 (2) |
C12B—H12C | 0.9900 | C59—C60 | 1.376 (2) |
C12B—H12D | 0.9900 | C60—C61 | 1.3825 (18) |
C13—C18 | 1.5337 (14) | C62—B1 | 1.6417 (17) |
C13—C14 | 1.5399 (14) | C62—H62A | 0.9800 |
C13—H13 | 1.0000 | C62—H62B | 0.9800 |
C14—C15 | 1.5312 (15) | C62—H62C | 0.9800 |
C14—H14A | 0.9900 | C63A—C68A | 1.372 (6) |
C14—H14B | 0.9900 | C63A—C64A | 1.389 (9) |
C15—C16 | 1.5271 (16) | C63A—C69A | 1.483 (7) |
C15—H15A | 0.9900 | C64A—C65A | 1.399 (7) |
C15—H15B | 0.9900 | C64A—H64A | 0.9500 |
C16—C17 | 1.5280 (17) | C65A—C66A | 1.365 (7) |
C16—H16A | 0.9900 | C65A—H65A | 0.9500 |
C16—H16B | 0.9900 | C66A—C67A | 1.391 (9) |
C17—C18 | 1.5326 (15) | C66A—H66A | 0.9500 |
C17—H17A | 0.9900 | C67A—C68A | 1.361 (8) |
C17—H17B | 0.9900 | C67A—H67A | 0.9500 |
C18—H18A | 0.9900 | C68A—H68A | 0.9500 |
C18—H18B | 0.9900 | C69A—H69A | 0.9800 |
C19—C20 | 1.5258 (15) | C69A—H69B | 0.9800 |
C19—C24 | 1.5350 (16) | C69A—H69C | 0.9800 |
C19—H19 | 1.0000 | C63B—C68B | 1.375 (6) |
C20—C21 | 1.5299 (16) | C63B—C64B | 1.388 (7) |
C20—H20A | 0.9900 | C63B—C69B | 1.479 (8) |
C20—H20B | 0.9900 | C64B—C65B | 1.410 (6) |
C21—C22 | 1.5225 (19) | C64B—H64B | 0.9500 |
C21—H21A | 0.9900 | C65B—C66B | 1.375 (6) |
C21—H21B | 0.9900 | C65B—H65B | 0.9500 |
C22—C23 | 1.5205 (19) | C66B—C67B | 1.365 (6) |
C22—H22A | 0.9900 | C66B—H66B | 0.9500 |
C22—H22B | 0.9900 | C67B—C68B | 1.398 (8) |
C23—C24 | 1.5369 (18) | C67B—H67B | 0.9500 |
C23—H23A | 0.9900 | C68B—H68B | 0.9500 |
C23—H23B | 0.9900 | C69B—H69D | 0.9800 |
C24—H24A | 0.9900 | C69B—H69E | 0.9800 |
C24—H24B | 0.9900 | C69B—H69F | 0.9800 |
C25—C30 | 1.5367 (16) | C70—C75 | 1.378 (10) |
C25—C26 | 1.5371 (16) | C70—C71 | 1.381 (8) |
C25—H25 | 1.0000 | C70—C76 | 1.518 (9) |
C26—C27 | 1.5307 (19) | C71—C72 | 1.382 (8) |
C26—H26A | 0.9900 | C71—H71 | 0.9500 |
C26—H26B | 0.9900 | C72—C73 | 1.405 (7) |
C27—C28 | 1.522 (2) | C72—H72 | 0.9500 |
C27—H27A | 0.9900 | C73—C74 | 1.358 (9) |
C27—H27B | 0.9900 | C73—H73 | 0.9500 |
C28—C29 | 1.528 (2) | C74—C75 | 1.376 (11) |
C28—H28A | 0.9900 | C74—H74 | 0.9500 |
C28—H28B | 0.9900 | C75—H75 | 0.9500 |
C29—C30 | 1.5287 (19) | C76—H76A | 0.9800 |
C29—H29A | 0.9900 | C76—H76B | 0.9800 |
C29—H29B | 0.9900 | C76—H76C | 0.9800 |
C30—H30A | 0.9900 | C70B—C71B | 1.3900 |
C30—H30B | 0.9900 | C70B—C75B | 1.3900 |
C31—C36B | 1.416 (10) | C70B—C76B | 1.564 (16) |
C31—C32B | 1.504 (8) | C71B—C72B | 1.3900 |
C31—C36A | 1.5332 (18) | C71B—H71B | 0.9500 |
C31—C32A | 1.535 (2) | C72B—C73B | 1.3900 |
C31—H31A | 1.0000 | C72B—H72B | 0.9500 |
C31—H31 | 1.0000 | C73B—C74B | 1.3900 |
C32A—C33A | 1.532 (2) | C73B—H73B | 0.9500 |
C32A—H32A | 0.9900 | C74B—C75B | 1.3900 |
C32A—H32B | 0.9900 | C74B—H74B | 0.9500 |
C33A—C34A | 1.527 (3) | C75B—H75B | 0.9500 |
C33A—H33A | 0.9900 | C76B—H76D | 0.9800 |
C33A—H33B | 0.9900 | C76B—H76E | 0.9800 |
C34A—C35A | 1.507 (3) | C76B—H76F | 0.9800 |
C34A—H34A | 0.9900 | ||
N2—Ti1—N1 | 109.82 (4) | C25—C30—H30A | 109.6 |
N2—Ti1—N3 | 111.51 (4) | C29—C30—H30B | 109.6 |
N1—Ti1—N3 | 113.62 (4) | C25—C30—H30B | 109.6 |
N2—Ti1—N4 | 111.16 (4) | H30A—C30—H30B | 108.1 |
N1—Ti1—N4 | 105.83 (4) | C36B—C31—N3 | 110.4 (4) |
N3—Ti1—N4 | 104.66 (4) | C36B—C31—C32B | 114.4 (6) |
N2—Ti1—C13 | 33.69 (3) | N3—C31—C32B | 113.4 (3) |
N1—Ti1—C13 | 99.61 (4) | N3—C31—C36A | 114.10 (10) |
N3—Ti1—C13 | 140.91 (4) | N3—C31—C32A | 110.87 (10) |
N4—Ti1—C13 | 84.34 (3) | C36A—C31—C32A | 108.18 (12) |
N2—Ti1—C25 | 98.25 (4) | C36B—C31—H31A | 106.0 |
N1—Ti1—C25 | 145.04 (4) | N3—C31—H31A | 106.0 |
N3—Ti1—C25 | 33.52 (4) | C32B—C31—H31A | 106.0 |
N4—Ti1—C25 | 81.84 (4) | N3—C31—H31 | 107.8 |
C13—Ti1—C25 | 115.20 (3) | C36A—C31—H31 | 107.8 |
N2—Ti1—C1 | 140.19 (4) | C32A—C31—H31 | 107.8 |
N1—Ti1—C1 | 32.30 (4) | C33A—C32A—C31 | 111.24 (16) |
N3—Ti1—C1 | 100.32 (4) | C33A—C32A—H32A | 109.4 |
N4—Ti1—C1 | 81.74 (3) | C31—C32A—H32A | 109.4 |
C13—Ti1—C1 | 118.70 (3) | C33A—C32A—H32B | 109.4 |
C25—Ti1—C1 | 121.21 (3) | C31—C32A—H32B | 109.4 |
C1—N1—C7A | 111.84 (9) | H32A—C32A—H32B | 108.0 |
C1—N1—C7B | 139.1 (2) | C34A—C33A—C32A | 111.38 (15) |
C1—N1—Ti1 | 104.65 (6) | C34A—C33A—H33A | 109.4 |
C7A—N1—Ti1 | 142.82 (8) | C32A—C33A—H33A | 109.4 |
C7B—N1—Ti1 | 116.1 (2) | C34A—C33A—H33B | 109.4 |
C19—N2—C13 | 118.17 (8) | C32A—C33A—H33B | 109.4 |
C19—N2—Ti1 | 140.35 (7) | H33A—C33A—H33B | 108.0 |
C13—N2—Ti1 | 101.37 (6) | C35A—C34A—C33A | 111.25 (15) |
C31—N3—C25 | 115.66 (9) | C35A—C34A—H34A | 109.4 |
C31—N3—Ti1 | 142.51 (8) | C33A—C34A—H34A | 109.4 |
C25—N3—Ti1 | 101.79 (6) | C35A—C34A—H34B | 109.4 |
C37—N4—Ti1 | 175.04 (9) | C33A—C34A—H34B | 109.4 |
N1—C1—C2 | 115.83 (9) | H34A—C34A—H34B | 108.0 |
N1—C1—C6 | 113.66 (9) | C34A—C35A—C36A | 111.70 (13) |
C2—C1—C6 | 109.26 (9) | C34A—C35A—H35A | 109.3 |
N1—C1—Ti1 | 43.05 (5) | C36A—C35A—H35A | 109.3 |
C2—C1—Ti1 | 135.39 (7) | C34A—C35A—H35B | 109.3 |
C6—C1—Ti1 | 115.33 (7) | C36A—C35A—H35B | 109.3 |
N1—C1—H1 | 105.7 | H35A—C35A—H35B | 107.9 |
C2—C1—H1 | 105.7 | C35A—C36A—C31 | 110.73 (13) |
C6—C1—H1 | 105.7 | C35A—C36A—H36A | 109.5 |
Ti1—C1—H1 | 63.8 | C31—C36A—H36A | 109.5 |
C3—C2—C1 | 110.16 (10) | C35A—C36A—H36B | 109.5 |
C3—C2—H2A | 109.6 | C31—C36A—H36B | 109.5 |
C1—C2—H2A | 109.6 | H36A—C36A—H36B | 108.1 |
C3—C2—H2B | 109.6 | C31—C32B—C33B | 111.7 (7) |
C1—C2—H2B | 109.6 | C31—C32B—H32C | 109.3 |
H2A—C2—H2B | 108.1 | C33B—C32B—H32C | 109.3 |
C2—C3—C4 | 112.01 (11) | C31—C32B—H32D | 109.3 |
C2—C3—H3A | 109.2 | C33B—C32B—H32D | 109.3 |
C4—C3—H3A | 109.2 | H32C—C32B—H32D | 107.9 |
C2—C3—H3B | 109.2 | C34B—C33B—C32B | 109.1 (9) |
C4—C3—H3B | 109.2 | C34B—C33B—H33C | 109.9 |
H3A—C3—H3B | 107.9 | C32B—C33B—H33C | 109.9 |
C5—C4—C3 | 110.85 (10) | C34B—C33B—H33D | 109.9 |
C5—C4—H4A | 109.5 | C32B—C33B—H33D | 109.9 |
C3—C4—H4A | 109.5 | H33C—C33B—H33D | 108.3 |
C5—C4—H4B | 109.5 | C33B—C34B—C35B | 112.0 (9) |
C3—C4—H4B | 109.5 | C33B—C34B—H34C | 109.2 |
H4A—C4—H4B | 108.1 | C35B—C34B—H34C | 109.2 |
C6—C5—C4 | 110.75 (11) | C33B—C34B—H34D | 109.2 |
C6—C5—H5A | 109.5 | C35B—C34B—H34D | 109.2 |
C4—C5—H5A | 109.5 | H34C—C34B—H34D | 107.9 |
C6—C5—H5B | 109.5 | C34B—C35B—C36B | 108.3 (8) |
C4—C5—H5B | 109.5 | C34B—C35B—H35C | 110.0 |
H5A—C5—H5B | 108.1 | C36B—C35B—H35C | 110.0 |
C5—C6—C1 | 110.97 (9) | C34B—C35B—H35D | 110.0 |
C5—C6—H6A | 109.4 | C36B—C35B—H35D | 110.0 |
C1—C6—H6A | 109.4 | H35C—C35B—H35D | 108.4 |
C5—C6—H6B | 109.4 | C31—C36B—C35B | 114.2 (8) |
C1—C6—H6B | 109.4 | C31—C36B—H36C | 108.7 |
H6A—C6—H6B | 108.0 | C35B—C36B—H36C | 108.7 |
N1—C7A—C8A | 114.54 (11) | C31—C36B—H36D | 108.7 |
N1—C7A—C12A | 109.42 (11) | C35B—C36B—H36D | 108.7 |
C8A—C7A—C12A | 109.50 (11) | H36C—C36B—H36D | 107.6 |
N1—C7A—H7A | 107.7 | N4—C37—C38 | 179.25 (12) |
C8A—C7A—H7A | 107.7 | C43—C38—C39 | 121.35 (10) |
C12A—C7A—H7A | 107.7 | C43—C38—C37 | 119.19 (10) |
C9A—C8A—C7A | 109.98 (12) | C39—C38—C37 | 119.45 (9) |
C9A—C8A—H8AA | 109.7 | C40—C39—C38 | 119.14 (10) |
C7A—C8A—H8AA | 109.7 | C40—C39—H39 | 120.4 |
C9A—C8A—H8AB | 109.7 | C38—C39—H39 | 120.4 |
C7A—C8A—H8AB | 109.7 | C41—C40—C39 | 118.37 (10) |
H8AA—C8A—H8AB | 108.2 | C41—C40—H40 | 120.8 |
C10A—C9A—C8A | 110.97 (12) | C39—C40—H40 | 120.8 |
C10A—C9A—H9AA | 109.4 | F1—C41—C40 | 118.22 (10) |
C8A—C9A—H9AA | 109.4 | F1—C41—C42 | 118.18 (10) |
C10A—C9A—H9AB | 109.4 | C40—C41—C42 | 123.59 (10) |
C8A—C9A—H9AB | 109.4 | C41—C42—C43 | 118.11 (10) |
H9AA—C9A—H9AB | 108.0 | C41—C42—H42 | 120.9 |
C11A—C10A—C9A | 111.41 (13) | C43—C42—H42 | 120.9 |
C11A—C10A—H10A | 109.3 | C42—C43—C38 | 119.42 (10) |
C9A—C10A—H10A | 109.3 | C42—C43—H43 | 120.3 |
C11A—C10A—H10B | 109.3 | C38—C43—H43 | 120.3 |
C9A—C10A—H10B | 109.3 | C45—C44—C49 | 112.78 (10) |
H10A—C10A—H10B | 108.0 | C45—C44—B1 | 127.51 (9) |
C10A—C11A—C12A | 111.50 (13) | C49—C44—B1 | 119.56 (10) |
C10A—C11A—H11A | 109.3 | F2—C45—C46 | 115.02 (10) |
C12A—C11A—H11A | 109.3 | F2—C45—C44 | 120.52 (10) |
C10A—C11A—H11B | 109.3 | C46—C45—C44 | 124.44 (11) |
C12A—C11A—H11B | 109.3 | F3—C46—C47 | 119.74 (11) |
H11A—C11A—H11B | 108.0 | F3—C46—C45 | 120.76 (11) |
C11A—C12A—C7A | 110.85 (13) | C47—C46—C45 | 119.50 (11) |
C11A—C12A—H12A | 109.5 | F4—C47—C48 | 120.41 (12) |
C7A—C12A—H12A | 109.5 | F4—C47—C46 | 120.76 (12) |
C11A—C12A—H12B | 109.5 | C48—C47—C46 | 118.83 (11) |
C7A—C12A—H12B | 109.5 | F5—C48—C47 | 119.69 (12) |
H12A—C12A—H12B | 108.1 | F5—C48—C49 | 120.62 (12) |
N1—C7B—C12B | 114.3 (3) | C47—C48—C49 | 119.69 (11) |
N1—C7B—C8B | 106.5 (4) | F6—C49—C48 | 115.25 (10) |
C12B—C7B—C8B | 111.7 (4) | F6—C49—C44 | 119.96 (11) |
N1—C7B—H7B | 108.1 | C48—C49—C44 | 124.77 (11) |
C12B—C7B—H7B | 108.1 | C55—C50—C51 | 112.99 (10) |
C8B—C7B—H7B | 108.1 | C55—C50—B1 | 126.72 (10) |
C7B—C8B—C9B | 109.9 (4) | C51—C50—B1 | 120.19 (9) |
C7B—C8B—H8BA | 109.7 | F7—C51—C52 | 115.88 (9) |
C9B—C8B—H8BA | 109.7 | F7—C51—C50 | 119.38 (9) |
C7B—C8B—H8BB | 109.7 | C52—C51—C50 | 124.70 (10) |
C9B—C8B—H8BB | 109.7 | F8—C52—C51 | 120.94 (10) |
H8BA—C8B—H8BB | 108.2 | F8—C52—C53 | 119.55 (10) |
C10B—C9B—C8B | 109.6 (5) | C51—C52—C53 | 119.50 (10) |
C10B—C9B—H9BA | 109.7 | F9—C53—C54 | 121.23 (11) |
C8B—C9B—H9BA | 109.7 | F9—C53—C52 | 120.31 (11) |
C10B—C9B—H9BB | 109.7 | C54—C53—C52 | 118.46 (10) |
C8B—C9B—H9BB | 109.7 | F10—C54—C53 | 120.20 (10) |
H9BA—C9B—H9BB | 108.2 | F10—C54—C55 | 119.79 (11) |
C11B—C10B—C9B | 113.4 (6) | C53—C54—C55 | 120.01 (10) |
C11B—C10B—H10C | 108.9 | F11—C55—C54 | 114.41 (9) |
C9B—C10B—H10C | 108.9 | F11—C55—C50 | 121.28 (10) |
C11B—C10B—H10D | 108.9 | C54—C55—C50 | 124.31 (11) |
C9B—C10B—H10D | 108.9 | C57—C56—C61 | 112.63 (10) |
H10C—C10B—H10D | 107.7 | C57—C56—B1 | 127.64 (10) |
C10B—C11B—C12B | 109.9 (5) | C61—C56—B1 | 119.28 (10) |
C10B—C11B—H11C | 109.7 | F12—C57—C58 | 113.96 (11) |
C12B—C11B—H11C | 109.7 | F12—C57—C56 | 121.40 (10) |
C10B—C11B—H11D | 109.7 | C58—C57—C56 | 124.64 (12) |
C12B—C11B—H11D | 109.7 | F13—C58—C59 | 120.15 (12) |
H11C—C11B—H11D | 108.2 | F13—C58—C57 | 120.26 (12) |
C7B—C12B—C11B | 110.1 (4) | C59—C58—C57 | 119.59 (12) |
C7B—C12B—H12C | 109.6 | F14—C59—C58 | 120.54 (14) |
C11B—C12B—H12C | 109.6 | F14—C59—C60 | 120.61 (13) |
C7B—C12B—H12D | 109.6 | C58—C59—C60 | 118.84 (11) |
C11B—C12B—H12D | 109.6 | F15—C60—C59 | 119.57 (12) |
H12C—C12B—H12D | 108.1 | F15—C60—C61 | 120.88 (13) |
N2—C13—C18 | 115.08 (8) | C59—C60—C61 | 119.55 (12) |
N2—C13—C14 | 115.14 (8) | F16—C61—C60 | 115.54 (11) |
C18—C13—C14 | 109.08 (8) | F16—C61—C56 | 119.76 (11) |
N2—C13—Ti1 | 44.94 (4) | C60—C61—C56 | 124.69 (12) |
C18—C13—Ti1 | 139.35 (7) | B1—C62—H62A | 109.5 |
C14—C13—Ti1 | 111.57 (6) | B1—C62—H62B | 109.5 |
N2—C13—H13 | 105.5 | H62A—C62—H62B | 109.5 |
C18—C13—H13 | 105.5 | B1—C62—H62C | 109.5 |
C14—C13—H13 | 105.5 | H62A—C62—H62C | 109.5 |
Ti1—C13—H13 | 63.2 | H62B—C62—H62C | 109.5 |
C15—C14—C13 | 109.65 (9) | C62—B1—C56 | 106.03 (10) |
C15—C14—H14A | 109.7 | C62—B1—C50 | 114.14 (9) |
C13—C14—H14A | 109.7 | C56—B1—C50 | 110.99 (9) |
C15—C14—H14B | 109.7 | C62—B1—C44 | 109.31 (10) |
C13—C14—H14B | 109.7 | C56—B1—C44 | 113.91 (9) |
H14A—C14—H14B | 108.2 | C50—B1—C44 | 102.67 (9) |
C16—C15—C14 | 110.99 (9) | C68A—C63A—C64A | 117.2 (4) |
C16—C15—H15A | 109.4 | C68A—C63A—C69A | 123.4 (4) |
C14—C15—H15A | 109.4 | C64A—C63A—C69A | 119.4 (4) |
C16—C15—H15B | 109.4 | C63A—C64A—C65A | 120.2 (5) |
C14—C15—H15B | 109.4 | C63A—C64A—H64A | 119.9 |
H15A—C15—H15B | 108.0 | C65A—C64A—H64A | 119.9 |
C15—C16—C17 | 112.15 (9) | C66A—C65A—C64A | 120.9 (5) |
C15—C16—H16A | 109.2 | C66A—C65A—H65A | 119.5 |
C17—C16—H16A | 109.2 | C64A—C65A—H65A | 119.5 |
C15—C16—H16B | 109.2 | C65A—C66A—C67A | 118.9 (4) |
C17—C16—H16B | 109.2 | C65A—C66A—H66A | 120.5 |
H16A—C16—H16B | 107.9 | C67A—C66A—H66A | 120.5 |
C16—C17—C18 | 112.67 (10) | C68A—C67A—C66A | 119.4 (6) |
C16—C17—H17A | 109.1 | C68A—C67A—H67A | 120.3 |
C18—C17—H17A | 109.1 | C66A—C67A—H67A | 120.3 |
C16—C17—H17B | 109.1 | C67A—C68A—C63A | 123.3 (6) |
C18—C17—H17B | 109.1 | C67A—C68A—H68A | 118.3 |
H17A—C17—H17B | 107.8 | C63A—C68A—H68A | 118.3 |
C17—C18—C13 | 110.28 (9) | C63A—C69A—H69A | 109.5 |
C17—C18—H18A | 109.6 | C63A—C69A—H69B | 109.5 |
C13—C18—H18A | 109.6 | H69A—C69A—H69B | 109.5 |
C17—C18—H18B | 109.6 | C63A—C69A—H69C | 109.5 |
C13—C18—H18B | 109.6 | H69A—C69A—H69C | 109.5 |
H18A—C18—H18B | 108.1 | H69B—C69A—H69C | 109.5 |
N2—C19—C20 | 109.82 (8) | C68B—C63B—C64B | 119.3 (4) |
N2—C19—C24 | 113.49 (9) | C68B—C63B—C69B | 121.6 (5) |
C20—C19—C24 | 110.77 (9) | C64B—C63B—C69B | 119.1 (5) |
N2—C19—H19 | 107.5 | C63B—C64B—C65B | 118.9 (5) |
C20—C19—H19 | 107.5 | C63B—C64B—H64B | 120.5 |
C24—C19—H19 | 107.5 | C65B—C64B—H64B | 120.5 |
C19—C20—C21 | 111.82 (10) | C66B—C65B—C64B | 120.6 (4) |
C19—C20—H20A | 109.3 | C66B—C65B—H65B | 119.7 |
C21—C20—H20A | 109.3 | C64B—C65B—H65B | 119.7 |
C19—C20—H20B | 109.3 | C67B—C66B—C65B | 120.4 (4) |
C21—C20—H20B | 109.3 | C67B—C66B—H66B | 119.8 |
H20A—C20—H20B | 107.9 | C65B—C66B—H66B | 119.8 |
C22—C21—C20 | 110.56 (10) | C66B—C67B—C68B | 119.3 (4) |
C22—C21—H21A | 109.5 | C66B—C67B—H67B | 120.4 |
C20—C21—H21A | 109.5 | C68B—C67B—H67B | 120.4 |
C22—C21—H21B | 109.5 | C63B—C68B—C67B | 121.5 (5) |
C20—C21—H21B | 109.5 | C63B—C68B—H68B | 119.3 |
H21A—C21—H21B | 108.1 | C67B—C68B—H68B | 119.3 |
C23—C22—C21 | 110.64 (10) | C63B—C69B—H69D | 109.5 |
C23—C22—H22A | 109.5 | C63B—C69B—H69E | 109.5 |
C21—C22—H22A | 109.5 | H69D—C69B—H69E | 109.5 |
C23—C22—H22B | 109.5 | C63B—C69B—H69F | 109.5 |
C21—C22—H22B | 109.5 | H69D—C69B—H69F | 109.5 |
H22A—C22—H22B | 108.1 | H69E—C69B—H69F | 109.5 |
C22—C23—C24 | 111.61 (10) | C75—C70—C71 | 119.9 (6) |
C22—C23—H23A | 109.3 | C75—C70—C76 | 120.0 (6) |
C24—C23—H23A | 109.3 | C71—C70—C76 | 120.0 (6) |
C22—C23—H23B | 109.3 | C70—C71—C72 | 120.4 (6) |
C24—C23—H23B | 109.3 | C70—C71—H71 | 119.8 |
H23A—C23—H23B | 108.0 | C72—C71—H71 | 119.8 |
C19—C24—C23 | 111.30 (11) | C71—C72—C73 | 119.6 (5) |
C19—C24—H24A | 109.4 | C71—C72—H72 | 120.2 |
C23—C24—H24A | 109.4 | C73—C72—H72 | 120.2 |
C19—C24—H24B | 109.4 | C74—C73—C72 | 118.6 (6) |
C23—C24—H24B | 109.4 | C74—C73—H73 | 120.7 |
H24A—C24—H24B | 108.0 | C72—C73—H73 | 120.7 |
N3—C25—C30 | 113.93 (9) | C73—C74—C75 | 122.2 (6) |
N3—C25—C26 | 116.25 (9) | C73—C74—H74 | 118.9 |
C30—C25—C26 | 109.20 (10) | C75—C74—H74 | 118.9 |
N3—C25—Ti1 | 44.69 (5) | C74—C75—C70 | 119.1 (5) |
C30—C25—Ti1 | 118.07 (8) | C74—C75—H75 | 120.4 |
C26—C25—Ti1 | 132.70 (7) | C70—C75—H75 | 120.4 |
N3—C25—H25 | 105.5 | C70—C76—H76A | 109.5 |
C30—C25—H25 | 105.5 | C70—C76—H76B | 109.5 |
C26—C25—H25 | 105.5 | H76A—C76—H76B | 109.5 |
Ti1—C25—H25 | 61.3 | C70—C76—H76C | 109.5 |
C27—C26—C25 | 110.16 (10) | H76A—C76—H76C | 109.5 |
C27—C26—H26A | 109.6 | H76B—C76—H76C | 109.5 |
C25—C26—H26A | 109.6 | C71B—C70B—C75B | 120.0 |
C27—C26—H26B | 109.6 | C71B—C70B—C76B | 115.3 (7) |
C25—C26—H26B | 109.6 | C75B—C70B—C76B | 124.5 (7) |
H26A—C26—H26B | 108.1 | C72B—C71B—C70B | 120.0 |
C28—C27—C26 | 111.85 (12) | C72B—C71B—H71B | 120.0 |
C28—C27—H27A | 109.2 | C70B—C71B—H71B | 120.0 |
C26—C27—H27A | 109.2 | C71B—C72B—C73B | 120.0 |
C28—C27—H27B | 109.2 | C71B—C72B—H72B | 120.0 |
C26—C27—H27B | 109.2 | C73B—C72B—H72B | 120.0 |
H27A—C27—H27B | 107.9 | C74B—C73B—C72B | 120.0 |
C27—C28—C29 | 111.67 (12) | C74B—C73B—H73B | 120.0 |
C27—C28—H28A | 109.3 | C72B—C73B—H73B | 120.0 |
C29—C28—H28A | 109.3 | C73B—C74B—C75B | 120.0 |
C27—C28—H28B | 109.3 | C73B—C74B—H74B | 120.0 |
C29—C28—H28B | 109.3 | C75B—C74B—H74B | 120.0 |
H28A—C28—H28B | 107.9 | C74B—C75B—C70B | 120.0 |
C28—C29—C30 | 110.89 (12) | C74B—C75B—H75B | 120.0 |
C28—C29—H29A | 109.5 | C70B—C75B—H75B | 120.0 |
C30—C29—H29A | 109.5 | C70B—C76B—H76D | 109.5 |
C28—C29—H29B | 109.5 | C70B—C76B—H76E | 109.5 |
C30—C29—H29B | 109.5 | H76D—C76B—H76E | 109.5 |
H29A—C29—H29B | 108.1 | C70B—C76B—H76F | 109.5 |
C29—C30—C25 | 110.50 (10) | H76D—C76B—H76F | 109.5 |
C29—C30—H30A | 109.6 | H76E—C76B—H76F | 109.5 |
N2—Ti1—N1—C1 | −163.35 (6) | N3—C31—C32B—C33B | −179.6 (6) |
N3—Ti1—N1—C1 | 70.99 (7) | C31—C32B—C33B—C34B | 55.8 (10) |
N4—Ti1—N1—C1 | −43.28 (7) | C32B—C33B—C34B—C35B | −60.0 (11) |
C13—Ti1—N1—C1 | −130.07 (6) | C33B—C34B—C35B—C36B | 56.4 (11) |
C25—Ti1—N1—C1 | 55.24 (10) | N3—C31—C36B—C35B | 179.2 (7) |
N2—Ti1—N1—C7A | 5.40 (14) | C32B—C31—C36B—C35B | 49.9 (10) |
N3—Ti1—N1—C7A | −120.26 (13) | C34B—C35B—C36B—C31 | −50.7 (11) |
N4—Ti1—N1—C7A | 125.47 (13) | C43—C38—C39—C40 | 1.09 (17) |
C13—Ti1—N1—C7A | 38.68 (13) | C37—C38—C39—C40 | −177.54 (11) |
C25—Ti1—N1—C7A | −136.01 (12) | C38—C39—C40—C41 | 0.13 (17) |
C1—Ti1—N1—C7A | 168.75 (17) | C39—C40—C41—F1 | 178.23 (10) |
N2—Ti1—N1—C7B | 21.1 (2) | C39—C40—C41—C42 | −1.09 (19) |
N3—Ti1—N1—C7B | −104.60 (19) | F1—C41—C42—C43 | −178.53 (11) |
N4—Ti1—N1—C7B | 141.13 (19) | C40—C41—C42—C43 | 0.8 (2) |
C13—Ti1—N1—C7B | 54.34 (19) | C41—C42—C43—C38 | 0.5 (2) |
C25—Ti1—N1—C7B | −120.4 (2) | C39—C38—C43—C42 | −1.39 (19) |
C1—Ti1—N1—C7B | −175.6 (2) | C37—C38—C43—C42 | 177.24 (12) |
N1—Ti1—N2—C19 | −98.56 (12) | C49—C44—C45—F2 | 177.74 (10) |
N3—Ti1—N2—C19 | 28.29 (13) | B1—C44—C45—F2 | 2.28 (17) |
N4—Ti1—N2—C19 | 144.67 (11) | C49—C44—C45—C46 | −0.48 (16) |
C13—Ti1—N2—C19 | −175.81 (15) | B1—C44—C45—C46 | −175.93 (11) |
C25—Ti1—N2—C19 | 60.26 (12) | F2—C45—C46—F3 | 1.49 (16) |
C1—Ti1—N2—C19 | −112.40 (11) | C44—C45—C46—F3 | 179.79 (10) |
N1—Ti1—N2—C13 | 77.25 (7) | F2—C45—C46—C47 | −178.49 (10) |
N3—Ti1—N2—C13 | −155.90 (6) | C44—C45—C46—C47 | −0.19 (18) |
N4—Ti1—N2—C13 | −39.52 (7) | F3—C46—C47—F4 | 0.44 (17) |
C25—Ti1—N2—C13 | −123.92 (6) | C45—C46—C47—F4 | −179.58 (10) |
C1—Ti1—N2—C13 | 63.42 (8) | F3—C46—C47—C48 | −179.43 (11) |
N2—Ti1—N3—C31 | −111.07 (12) | C45—C46—C47—C48 | 0.55 (17) |
N1—Ti1—N3—C31 | 13.69 (13) | F4—C47—C48—F5 | 0.04 (18) |
N4—Ti1—N3—C31 | 128.65 (12) | C46—C47—C48—F5 | 179.90 (11) |
C13—Ti1—N3—C31 | −132.13 (11) | F4—C47—C48—C49 | 179.92 (11) |
C25—Ti1—N3—C31 | 177.33 (16) | C46—C47—C48—C49 | −0.21 (18) |
C1—Ti1—N3—C31 | 44.58 (13) | F5—C48—C49—F6 | −2.23 (17) |
N2—Ti1—N3—C25 | 71.60 (7) | C47—C48—C49—F6 | 177.89 (11) |
N1—Ti1—N3—C25 | −163.64 (6) | F5—C48—C49—C44 | 179.35 (11) |
N4—Ti1—N3—C25 | −48.68 (7) | C47—C48—C49—C44 | −0.53 (19) |
C13—Ti1—N3—C25 | 50.54 (9) | C45—C44—C49—F6 | −177.51 (10) |
C1—Ti1—N3—C25 | −132.75 (6) | B1—C44—C49—F6 | −1.66 (16) |
C7A—N1—C1—C2 | 57.47 (12) | C45—C44—C49—C48 | 0.84 (17) |
C7B—N1—C1—C2 | 44.1 (3) | B1—C44—C49—C48 | 176.69 (11) |
Ti1—N1—C1—C2 | −129.83 (8) | C55—C50—C51—F7 | 176.95 (9) |
C7A—N1—C1—C6 | −70.28 (11) | B1—C50—C51—F7 | −6.44 (15) |
C7B—N1—C1—C6 | −83.6 (3) | C55—C50—C51—C52 | −0.84 (15) |
Ti1—N1—C1—C6 | 102.43 (8) | B1—C50—C51—C52 | 175.77 (10) |
C7A—N1—C1—Ti1 | −172.71 (11) | F7—C51—C52—F8 | 0.74 (14) |
C7B—N1—C1—Ti1 | 173.9 (3) | C50—C51—C52—F8 | 178.61 (10) |
N1—C1—C2—C3 | 172.23 (9) | F7—C51—C52—C53 | −178.01 (9) |
C6—C1—C2—C3 | −57.87 (12) | C50—C51—C52—C53 | −0.15 (16) |
Ti1—C1—C2—C3 | 123.94 (10) | F8—C52—C53—F9 | 2.71 (15) |
C1—C2—C3—C4 | 56.57 (13) | C51—C52—C53—F9 | −178.52 (9) |
C2—C3—C4—C5 | −54.83 (15) | F8—C52—C53—C54 | −177.42 (9) |
C3—C4—C5—C6 | 54.97 (14) | C51—C52—C53—C54 | 1.35 (16) |
C4—C5—C6—C1 | −57.95 (12) | F9—C53—C54—F10 | −1.28 (16) |
N1—C1—C6—C5 | −169.71 (9) | C52—C53—C54—F10 | 178.85 (9) |
C2—C1—C6—C5 | 59.22 (12) | F9—C53—C54—C55 | 178.36 (10) |
Ti1—C1—C6—C5 | −122.18 (9) | C52—C53—C54—C55 | −1.51 (16) |
C1—N1—C7A—C8A | 93.63 (12) | F10—C54—C55—F11 | 0.06 (15) |
Ti1—N1—C7A—C8A | −74.64 (17) | C53—C54—C55—F11 | −179.57 (10) |
C1—N1—C7A—C12A | −143.00 (10) | F10—C54—C55—C50 | −179.88 (10) |
Ti1—N1—C7A—C12A | 48.73 (17) | C53—C54—C55—C50 | 0.48 (17) |
N1—C7A—C8A—C9A | −176.89 (11) | C51—C50—C55—F11 | −179.27 (9) |
C12A—C7A—C8A—C9A | 59.79 (15) | B1—C50—C55—F11 | 4.39 (17) |
C7A—C8A—C9A—C10A | −58.39 (16) | C51—C50—C55—C54 | 0.67 (16) |
C8A—C9A—C10A—C11A | 55.09 (17) | B1—C50—C55—C54 | −175.67 (10) |
C9A—C10A—C11A—C12A | −53.50 (18) | C61—C56—C57—F12 | 178.88 (10) |
C10A—C11A—C12A—C7A | 55.42 (18) | B1—C56—C57—F12 | −8.89 (18) |
N1—C7A—C12A—C11A | 175.32 (11) | C61—C56—C57—C58 | −1.40 (17) |
C8A—C7A—C12A—C11A | −58.38 (16) | B1—C56—C57—C58 | 170.84 (11) |
C1—N1—C7B—C12B | −70.1 (5) | F12—C57—C58—F13 | −1.23 (17) |
Ti1—N1—C7B—C12B | 103.4 (4) | C56—C57—C58—F13 | 179.03 (11) |
C1—N1—C7B—C8B | 53.7 (4) | F12—C57—C58—C59 | 179.03 (11) |
Ti1—N1—C7B—C8B | −132.8 (3) | C56—C57—C58—C59 | −0.71 (19) |
N1—C7B—C8B—C9B | 177.0 (4) | F13—C58—C59—F14 | 0.99 (19) |
C12B—C7B—C8B—C9B | −57.6 (5) | C57—C58—C59—F14 | −179.26 (11) |
C7B—C8B—C9B—C10B | 54.3 (6) | F13—C58—C59—C60 | −177.97 (12) |
C8B—C9B—C10B—C11B | −55.4 (6) | C57—C58—C59—C60 | 1.77 (19) |
C9B—C10B—C11B—C12B | 56.8 (6) | F14—C59—C60—F15 | 0.0 (2) |
N1—C7B—C12B—C11B | 179.9 (4) | C58—C59—C60—F15 | 178.92 (12) |
C8B—C7B—C12B—C11B | 58.9 (5) | F14—C59—C60—C61 | −179.60 (12) |
C10B—C11B—C12B—C7B | −57.0 (6) | C58—C59—C60—C61 | −0.6 (2) |
C19—N2—C13—C18 | 41.17 (13) | F15—C60—C61—F16 | −2.17 (18) |
Ti1—N2—C13—C18 | −135.80 (8) | C59—C60—C61—F16 | 177.37 (12) |
C19—N2—C13—C14 | −87.03 (11) | F15—C60—C61—C56 | 178.73 (12) |
Ti1—N2—C13—C14 | 96.00 (8) | C59—C60—C61—C56 | −1.7 (2) |
C19—N2—C13—Ti1 | 176.97 (11) | C57—C56—C61—F16 | −176.43 (11) |
N2—C13—C14—C15 | −167.02 (8) | B1—C56—C61—F16 | 10.61 (17) |
C18—C13—C14—C15 | 61.83 (11) | C57—C56—C61—C60 | 2.62 (18) |
Ti1—C13—C14—C15 | −117.96 (8) | B1—C56—C61—C60 | −170.33 (12) |
C13—C14—C15—C16 | −58.63 (12) | C57—C56—B1—C62 | −116.23 (13) |
C14—C15—C16—C17 | 52.97 (14) | C61—C56—B1—C62 | 55.55 (14) |
C15—C16—C17—C18 | −50.98 (14) | C57—C56—B1—C50 | 8.24 (16) |
C16—C17—C18—C13 | 54.19 (13) | C61—C56—B1—C50 | −179.98 (10) |
N2—C13—C18—C17 | 169.59 (9) | C57—C56—B1—C44 | 123.52 (12) |
C14—C13—C18—C17 | −59.24 (11) | C61—C56—B1—C44 | −64.70 (13) |
Ti1—C13—C18—C17 | 120.47 (10) | C55—C50—B1—C62 | 2.65 (16) |
C13—N2—C19—C20 | −159.47 (9) | C51—C50—B1—C62 | −173.45 (10) |
Ti1—N2—C19—C20 | 15.87 (16) | C55—C50—B1—C56 | −117.09 (11) |
C13—N2—C19—C24 | 75.93 (11) | C51—C50—B1—C56 | 66.81 (13) |
Ti1—N2—C19—C24 | −108.72 (12) | C55—C50—B1—C44 | 120.82 (11) |
N2—C19—C20—C21 | 178.77 (9) | C51—C50—B1—C44 | −55.28 (12) |
C24—C19—C20—C21 | −55.08 (12) | C45—C44—B1—C62 | −127.63 (12) |
C19—C20—C21—C22 | 56.96 (13) | C49—C44—B1—C62 | 57.19 (13) |
C20—C21—C22—C23 | −57.11 (14) | C45—C44—B1—C56 | −9.25 (16) |
C21—C22—C23—C24 | 56.54 (16) | C49—C44—B1—C56 | 175.57 (10) |
N2—C19—C24—C23 | 177.70 (9) | C45—C44—B1—C50 | 110.84 (12) |
C20—C19—C24—C23 | 53.62 (13) | C49—C44—B1—C50 | −64.34 (12) |
C22—C23—C24—C19 | −54.90 (15) | C68A—C63A—C64A—C65A | −0.1 (9) |
C31—N3—C25—C30 | −71.73 (12) | C69A—C63A—C64A—C65A | −179.4 (6) |
Ti1—N3—C25—C30 | 106.47 (8) | C63A—C64A—C65A—C66A | −0.4 (10) |
C31—N3—C25—C26 | 56.59 (12) | C64A—C65A—C66A—C67A | −0.4 (9) |
Ti1—N3—C25—C26 | −125.22 (8) | C65A—C66A—C67A—C68A | 1.7 (10) |
C31—N3—C25—Ti1 | −178.20 (11) | C66A—C67A—C68A—C63A | −2.3 (11) |
N3—C25—C26—C27 | 170.62 (10) | C64A—C63A—C68A—C67A | 1.5 (9) |
C30—C25—C26—C27 | −58.79 (13) | C69A—C63A—C68A—C67A | −179.3 (6) |
Ti1—C25—C26—C27 | 119.21 (11) | C68B—C63B—C64B—C65B | −0.7 (7) |
C25—C26—C27—C28 | 56.33 (15) | C69B—C63B—C64B—C65B | −179.2 (5) |
C26—C27—C28—C29 | −53.89 (17) | C63B—C64B—C65B—C66B | 0.4 (7) |
C27—C28—C29—C30 | 54.14 (17) | C64B—C65B—C66B—C67B | 0.0 (6) |
C28—C29—C30—C25 | −57.47 (15) | C65B—C66B—C67B—C68B | 0.1 (7) |
N3—C25—C30—C29 | −168.38 (10) | C64B—C63B—C68B—C67B | 0.8 (6) |
C26—C25—C30—C29 | 59.79 (13) | C69B—C63B—C68B—C67B | 179.2 (5) |
Ti1—C25—C30—C29 | −118.54 (10) | C66B—C67B—C68B—C63B | −0.4 (7) |
C25—N3—C31—C36B | 122.9 (5) | C75—C70—C71—C72 | 2.3 (8) |
Ti1—N3—C31—C36B | −54.2 (5) | C76—C70—C71—C72 | 179.2 (6) |
C25—N3—C31—C32B | −107.3 (4) | C70—C71—C72—C73 | −0.9 (8) |
Ti1—N3—C31—C32B | 75.7 (4) | C71—C72—C73—C74 | 0.9 (8) |
C25—N3—C31—C36A | 88.91 (13) | C72—C73—C74—C75 | −2.5 (9) |
Ti1—N3—C31—C36A | −88.19 (15) | C73—C74—C75—C70 | 3.9 (10) |
C25—N3—C31—C32A | −148.66 (12) | C71—C70—C75—C74 | −3.8 (9) |
Ti1—N3—C31—C32A | 34.25 (18) | C76—C70—C75—C74 | 179.3 (6) |
N3—C31—C32A—C33A | 175.77 (15) | C75B—C70B—C71B—C72B | 0.0 |
C36A—C31—C32A—C33A | −58.4 (2) | C76B—C70B—C71B—C72B | −175.8 (8) |
C31—C32A—C33A—C34A | 56.2 (3) | C70B—C71B—C72B—C73B | 0.0 |
C32A—C33A—C34A—C35A | −53.3 (3) | C71B—C72B—C73B—C74B | 0.0 |
C33A—C34A—C35A—C36A | 54.5 (2) | C72B—C73B—C74B—C75B | 0.0 |
C34A—C35A—C36A—C31 | −58.33 (18) | C73B—C74B—C75B—C70B | 0.0 |
N3—C31—C36A—C35A | −176.97 (12) | C71B—C70B—C75B—C74B | 0.0 |
C32A—C31—C36A—C35A | 59.13 (16) | C76B—C70B—C75B—C74B | 175.4 (9) |
C36B—C31—C32B—C33B | −51.7 (9) |
D—H···A | D—H | H···A | D···A | D—H···A |
C62—H62A···F6 | 0.98 | 2.35 | 2.9753 (17) | 121 |
C62—H62C···F16 | 0.98 | 2.38 | 2.9931 (16) | 120 |
C9A—H9AB···F2i | 0.99 | 2.53 | 3.1938 (17) | 124 |
C71B—H71B···F14i | 0.95 | 2.58 | 3.176 (5) | 121 |
C17—H17B···F4ii | 0.99 | 2.50 | 3.2834 (15) | 136 |
C34A—H34A···F16 | 0.99 | 2.45 | 3.296 (2) | 143 |
C43—H43···F8iii | 0.95 | 2.55 | 3.2229 (13) | 128 |
C75—H75···F14iv | 0.95 | 2.47 | 3.212 (6) | 135 |
C39—H39···F11v | 0.95 | 2.47 | 3.3904 (13) | 163 |
C40—H40···F6v | 0.95 | 2.43 | 3.3413 (13) | 160 |
C66B—H66B···F11iii | 0.95 | 2.49 | 3.372 (4) | 154 |
C5—H5B···F10v | 0.99 | 2.52 | 3.4028 (14) | 149 |
C16—H16B···F9iii | 0.99 | 2.56 | 3.4280 (14) | 147 |
Symmetry codes: (i) x+1, y, z; (ii) −x+1, −y+1, −z+1; (iii) x+1, y−1, z; (iv) −x, −y+2, −z; (v) x, y−1, z. |
Funding information
Funding for this research was provided by: Deutsche Forschungsgemeinschaft (grant No. GRK-2226).
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