research communications\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 82| Part 1| January 2026| Pages 86-90
https://doi.org/10.1107/S2056989025011314

Crystal structure and computational analysis of tetra­kis­(aceto­nitrile)­bis­­(nona­fluoro-tert-butanolato)titanium(III) complex as a salt of the weakly coordinating [Al{OC(CF3)3}4]− anion

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Przemysław Jan Malinowskia* and Kacper Koterasa

aCentre of New Technologies, University of Warsaw, Banacha 2c, 02-097 Warsaw, Poland
*Correspondence e-mail: [email protected]

Edited by D. R. Manke, University of Massachusetts Dartmouth, USA (Received 4 December 2025; accepted 15 December 2025; online 1 January 2026)

The title compound, [Ti(C4F9O)2(C2H3N)4][Al(C4F9O)4] or [Ti{OC(CF3)3}2(CH3CN)4][Al{OC(CF3)3}4], is the first structurally characterized complex of TiIII containing four aceto­nitrile mol­ecules and perfluorinated alk­oxy­aluminate in its coordination sphere. The [Ti{OC(CF3)3}2(CH3CN)4]+ cation adopts a compressed octa­hedral geometry where aceto­nitrile occupies the equatorial positions with apically bound alkoxide anions.

CCDC reference: 2515927

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1. Chemical context

The development of so-called weakly coordinating anions (WCAs) – species designed to inter­act with cations as weakly as possible, and often exhibiting exceptional chemical robustness – has enabled the synthesis and detailed characterization of many novel cationic species with unique structures and/or reactivity. This spans from a series of novel complexes containing ligands with poor coordinative properties such as dihalogen mol­ecules (Malinowski et al., 2016View full citation), di­nitro­gen (Willrett et al., 2024View full citation) or even pantane (Sellin et al., 2025View full citation) through very reactive species like M(CO)6+ (M = Cr, Mo, W; Bohnenberger et al., 2020View full citation) or a series of complexes containing neutral metal carbonyls (Sellin et al., 2023View full citation; Wang et al., 2017View full citation). Inter­estingly, there are only a few simple salts of divalent metal cations with the most advanced WCAs, such as halogenated carborates (e.g. Xu et al., 2025View full citation) and perfluorinated alk­oxy­aluminates (e.g. Dabringhaus et al., 2020View full citation) in which the cations are not coordinated by any auxiliary ligands. The reason for this is that in a weakly Lewis-basic environment provided by coordination exclusively by WCAs, the reactivity of even simple dications can be sufficient to trigger a reaction with very robust species, including the WCA itself (Schorpp & Krossing, 2020View full citation; Jadwiszczak & Malinowski, 2023View full citation). For this reason, ligands like aceto­nitrile (ACN) have been used extensively to `tame' the central dication (Rach & Kühn, 2009View full citation). This approach has been successful, and as a consequence, many structures of metal–aceto­nitrile complexes have been synthesized. However, there are only a few such structures reported for early transition metals like vanadium in low (i.e. +2) oxidation state (e.g. Chandrasekhar & Bird, 1985View full citation), while for TiII there are none.

In the current contribution, we present a crystal structure of a compound that formed during an attempt to extend the TiII coordination chemistry by obtaining a TiII–aceto­nitrile complex stabilized by a very robust perfluorinated alk­oxy­aluminate: [Al{OC(CF3)3}4]−. However, the crystal obtained from the post reaction mixture is actually [Ti{OC(CF3)3}2(ACN)4][Al{OC(CF3)3}4] (1), a complex of TiIII and perfluorinated alk­oxy­aluminate groups bound to the metal. This suggests that TiII is incompatible with the anion and causes its decomposition. Nonetheless, this is a rare example of a structure of TiIII ligated with several aceto­nitrile ligands, and one of a very few in which perfluorinated alkoxide is present in the coordination sphere of titanium.

[Scheme 1]

2. Structural commentary

The title compound crystallizes in the triclinic P[\overline{1}] space group with a unit cell containing four structural units of [Til{OC(CF3)3}2(ACN)4][Al{OC(CF3)3}4]. The asymmetric unit contains three cations, two of which lie on inversion centres (Ti1 and Ti2) and they all have a very similar geometry (Fig. 1[link] and Table 1[link]). The coordination sphere of titanium is a compressed octa­hedron with equatorial positions occupied by aceto­nitrile mol­ecules at 2.163 (4)–2.184 (4) Å for the Ti—N separations (Table 1[link]) and alkoxide anions residing on apical positions with Ti—O distances of 1.818 (10)–1.897 (8) Å. Ligands are bound almost in a linear fashion, i.e. angles Ti—N—C (for aceto­nitriles) and Ti—O—C (for alkoxides) are all close to 180° with the exception of one aceto­nitrile mol­ecule (bound to Ti3) for which it is 166.4 (4)°. The structure exhibits a very high degree of disorder in the –OC(CF3)3 groups – out of fourteen unique ones, only four are not disordered. It is not uncommon in structures containing perfluorinated tert-butyl groups (Krossing & Reisinger, 2006View full citation). The refined occupancy factors vary from 0.57 to 0.93.

Table 1
Selected bond lengths (Å) within [Ti{OC(CF3)3}2(ACN)4]+ cations

Ti1—O1_2 1.818 (10) Ti2—O1_18 1.867 (13) Ti3—O1_3 1.863 (10)
Ti1—N5 2.163 (4) Ti2—N7 2.170 (3) Ti3—O1_4 1.854 (8)
Ti1—N6 2.170 (4) Ti2—N8 2.173 (3) Ti3—O1_20 1.850 (3)
        Ti3—N3 2.177 (4)
        Ti3—N4 2.182 (3)
        Ti3—N1 2.184 (4)
        Ti3—N2 2.177 (3)
[Figure 1]
Figure 1
A view showing the labelling of the unique [Ti{OC(CF3)3}2(ACN)4]+ cations present in the crystal structure of 1. Only oxygen atoms from disordered OC(CF3)3 groups with lower occupancy are shown for clarity. Symmetry codes: (i) −x, 1 − y, −z; (ii) −x, −y, −z.

3. Supra­molecular features

The anions and cations in the structure do not form any strong and direct bonds, which is typical for salts of WCAs. The structure can be viewed as an array of cations residing on the (001) (Ti1, and Ti2) and (002) (Ti3) crystal planes and anions being placed between cations (Fig. 2[link]).

[Figure 2]
Figure 2
The arrangement of cations and anions in the crystal of 1. Only TiO4N2 (yellow) and AlO4 (grey) polyhedra are shown for clarity.

The distances between hydrogen atoms from ACN mol­ecules and fluorine atoms belonging to anions suggest that there is a weak hydrogen bond between anions and cations (see Fig. 3[link]). Of course, CF3 group is a very poor hydrogen-bond acceptor and its presence in such systems is a matter of long debate (Wang et al., 2024View full citation). However, in this particular compound, it is not unlikely to see such inter­actions since aceto­nitrile, although not a good hydrogen-bond donor, has some positive charge on the CH3 group resulting from the presence of the –CN group and, additionally, the coordination to cationic species. Thus, in the absence of other negatively charged sites, the CF3 group is the only one with which it could inter­act. Therefore, this and other salts of [Al{OC(CF3)3}4]− anions can be regarded as good model systems to investigate weak hydrogen bonds involving tri­fluoro­methyl groups.

[Figure 3]
Figure 3
View of a fragment of the crystal structure of 1 showing H⋯F contacts (black dashed lines) shorter than the sum of their van der Waals radii from aceto­nitrile ligands belonging to cations containing Ti3. For clarity, only OC(CF3)3 groups with higher occupancies are shown.

4. Hirshfeld surface analysis and DFT computations

More details about contacts between ions in the crystal of 1 can be obtained from the analysis of Hirschfeld surfaces (HS), which were calculated using CrystalExplorer 21.5 (Spackman et al., 2021View full citation) and were mapped with the function dnorm using high resolution settings. The colour scheme for HS is typical with red regions marking separation of adjacent atoms below the sum of their van der Waals radii, blue where it is higher, and white where it is approximately equal to the sum.

Both anions form contacts exclusively through fluorine atoms and they have a similar contribution of F⋯F (ca. 61%) and F⋯H (ca. 33%) contacts (Fig. 4[link]). Also cations have a similar profile of inter­actions with neighbouring species (Fig. 5[link]). Between 40% and 45% of the Hirshfeld surface corresponds to F⋯F distances, while H⋯F makes up 38–39% and F⋯H an additional 7–14% (the former atom is inside, while the latter is outside the surface). Red areas on these surfaces indicate that there are direct inter­actions between CH3 and CF3 groups of neighbouring anions and cations.

[Figure 4]
Figure 4
Top: Hirshfeld surface for the anion containing the Al2 atom and delineated into F⋯F and F⋯H contacts (the latter atom is outside the surface). Bottom: fingerprint plots corresponding to these surfaces.
[Figure 5]
Figure 5
Top: Hirshfeld surface for the anion containing the Ti2 atom and delineated into F⋯F, H⋯F and F⋯H contacts (latter atom is outside the surface). Bottom: fingerprint plots corresponding to these surfaces.

An inter­esting feature of 1 is that CF3 groups from different entities are closer than the sum of van der Waals radii of two fluorine atoms and it deserves a short comment. It has to be noted that since 1 is an ionic compound, the most significant inter­actions between anions and cations are electrostatic forces. Therefore, short contacts between F atoms are not a result of the inter­action between two CF3 groups, but rather are a consequence of strong inter­actions between ions to which they belong. Analysis of other salts composed of cationic complexes containing perfluorinated alkoxides in their coordination spheres and fluorinated anions (see Database survey) also reveals the presence of similarly ‘short' F⋯F contacts.

The structure of the cation is very well reproduced in a DFT optimization of the isolated cation. Computations performed using Orca 6.0 (Neese, 2025View full citation) yield the structure with Ti—O bond lengths of 1.855 Å and Ti—N of 2.194 Å. It has to be noted that the method used: ωB97X-V functional (Mardirossian & Head-Gordon, 2014View full citation) with def2-TZVP basis set (Weigend & Ahlrichs, 2005View full citation), def2/j auxiliary basis set (Weigend, 2006View full citation) and D4 dispersion correction (Caldeweyher et al., 2020View full citation) performs very well in terms of accuracy of geometry optimizations. Additionally, we wanted to verify what is the effect of perfluorination of tert-butyl groups on the geometry of the complex. It was performed by the optimization of a structure of the related non-fluorinated complex: [Ti{OC(CH3)3}2(ACN)4]+. It turns out that in such complex, the Ti—O distances are shorter (1.821 Å) while Ti—N are longer (2.238 Å) than in the fluorinated counterpart, meaning that without fluorine atoms the octa­hedron is more compressed. This is not unexpected, since fluorination reduces charge and basicity of oxygen atoms in alcoholate groups, which typically results in weakening of bonding with metal cations and longer metal–O bonds. Computational details can be found in ESI.

5. Database survey

A search of the Cambridge Structural Database (CSD, Version 6.00, Aug. 2025; Groom et al., 2016View full citation) with the use of the ConQuest program (version 2025.2.0; Bruno et al., 2002View full citation) did not reveal any compound that would have a cation with a similar structure to that in 1. Generally, reports on metal complexes bearing four ACN mol­ecules and an additional two oxygen atoms in the coordination sphere of any transition metal are not abundant and gave only 19 hits, most of which are hydrates or triflates. The structures of complexes in which titanium (in any oxidation state) binds to at least four aceto­nitrile ligands without restricting other species ligating the metal, are also scarce, with only three structures of such complexes (all containing Ti3+) being reported in the CSD: [TiI2(ACN)4]+ [refcode KADVIU (Troyanov & Mazo, 1988View full citation); KADVIU01 (Leigh et al., 2002View full citation)], [TiCp(ACN)5]+ (LEHROF; Willey et al., 1994View full citation), [TiCl2(ACN)4]+ (YEWHOX; Kharisov et al., 1994View full citation).

In addition, ionic metal complexes in which the cations are discrete (i.e. do not form one entity with an anion) and contain an –OC(CF3)3 group are rare and include only 14 species [APIYAP (Paul et al., 2021View full citation); KOBVAC, KOBVIK, KOBVOQ (Petit et al., 2023View full citation); LUMPER, LUMPOB (Bohnenberger et al., 2020View full citation); MALTIG, MALTON, MALTUS, MALVAA (Benedikter et al., 2020View full citation); SICMIB, SICMOH (Reisinger et al., 2007View full citation); SOQMAQ (Probst et al., 2024View full citation)].

6. Synthesis and crystallization

An equimolar mixture of of TiCl2 (50 mg, 0.42 mmol; Sigma Aldrich) and Li[Al{OC(CF3)3}4] (410 mg, 0.42 mmol) was added to 2 ml of dry and degassed aceto­nitrile. The mixture turned blue immediately and was left on stirring overnight. After that time, the solution was filtered through a glass frit (P4) and slowly evaporated to yield crystals suitable for X-ray diffraction studies. Li[Al{OC(CF3)3}4] was synthesized according to the literature procedure (Malinowski et al., 2020View full citation). Although a typical approach to form transition metal–aceto­nitrile complexes utilizes silver(I) salt as the halide scavenger, in this case, the strongly reductive character of TiII makes it incompatible with silver(I) compounds. Therefore, the lithium salt was chosen.

Because the compounds used in the study are highly moisture and oxygen-sensitive, all manipulations and reactions were conducted in an argon-filled glovebox with O2 and H2O levels not exceeding 1 ppm. Crystals were covered with Krytox® 1531 perfluorinated oil to protect them from the atmosphere during handling under microscope.

7. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2[link]. Because of the very high disorder of the –OC(CF3)3 groups, the DSR program (Kratzert & Krossing, 2015View full citation) was used to facilitate its proper modelling. The program automatically generates a set of additional restraints and constraints on their geometry to keep it reasonable and these include the equality of C—C and C—F bond lengths within these groups, as well as C—C—C and C—C—F angles. Additionally, additional constraints on ADP parameters (EADP command) were applied on atoms from two disordered groups, which are located very close to each other.

Table 2
Experimental details

Crystal data
Chemical formula [Ti(C4F9O)2(C2H3N)4][Al(C4F9O)4]
Mr 1649.34
Crystal system, space group Triclinic, P[\overline{1}]
Temperature (K) 100
a, b, c (Å) 10.5592 (2), 21.6580 (3), 25.3018 (3)
α, β, γ (°) 106.706 (1), 91.638 (2), 99.588 (2)
V (Å3) 5446.71 (15)
Z 4
Radiation type Cu Kα
μ (mm−1) 3.70
Crystal size (mm) 0.24 × 0.21 × 0.13
 
Data collection
Diffractometer SuperNova, Single source at offset/far, Atlas
Absorption correction Multi-scan (CrysAlis PRO; Rigaku OD, 2022View full citation)
Tmin, Tmax 0.490, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 142670, 22208, 15553
Rint 0.094
(sin θ/λ)max (Å−1) 0.631
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.072, 0.220, 1.05
No. of reflections 22208
No. of parameters 2534
No. of restraints 59905
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.94, −0.76
Computer programs: CrysAlis PRO (Rigaku OD, 2022View full citation), SHELXT2018/2 (Sheldrick, 2015aView full citation), SHELXL2025/1 (Sheldrick, 2015bView full citation), ShelXle (Hübschle et al., 2011View full citation) and VESTA (Momma & Izumi, 2011View full citation).

Supporting information

CCDC reference: 2515927

Crystal structure: contains datablock I. DOI: https://doi.org/10.1107/S2056989025011314/yy2021sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2056989025011314/yy2021Isup2.hkl

Supporting information file. DOI: https://doi.org/10.1107/S2056989025011314/yy2021Isup3.cdx

Supporting information file. DOI: https://doi.org/10.1107/S2056989025011314/yy2021sup4.docx

checkCIF report


Computing details top

Tetrakis(acetonitrile)bis(nonafluoro-tert-butanolato)titanium(III) tetrakis(nonafluoro-tert-butanolato)aluminate top
Crystal data top
[Ti(C4F9O)2(C2H3N)4][Al(C4F9O)4]Z = 4
Mr = 1649.34F(000) = 3204
Triclinic, P1Dx = 2.011 Mg m−3
a = 10.5592 (2) ÅCu Kα radiation, λ = 1.54184 Å
b = 21.6580 (3) ÅCell parameters from 41497 reflections
c = 25.3018 (3) Åθ = 2.2–75.6°
α = 106.706 (1)°µ = 3.70 mm−1
β = 91.638 (2)°T = 100 K
γ = 99.588 (2)°Block, blue
V = 5446.71 (15) Å30.24 × 0.21 × 0.13 mm
Data collection top
SuperNova, Single source at offset/far, Atlas
diffractometer		22208 independent reflections
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source15553 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.094
ω scansθmax = 76.7°, θmin = 2.2°
Absorption correction: multi-scan
(CrysAlisPro; Rigaku OD, 2022)		h = −13→13
Tmin = 0.490, Tmax = 1.000k = −27→26
142670 measured reflectionsl = −31→31
Refinement top
Refinement on F259905 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.072H-atom parameters constrained
wR(F2) = 0.220 w = 1/[σ2(Fo2) + (0.1138P)2 + 5.6958P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max < 0.001
22208 reflectionsΔρmax = 0.94 e Å−3
2534 parametersΔρmin = −0.76 e Å−3
Special details top

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.

Refinement. Structure solution was performed using dual-space method (SHELXT-2018/2) and refined by full-matrix least squares on F2 (SHELXL-2025/1) using ShelXle as graphical interface (Hübschle et al., 2011).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ti10.0000000.0000000.0000000.0510 (3)
Al10.37160 (11)0.84610 (5)0.25070 (4)0.0349 (2)
N10.1506 (3)0.32011 (16)0.48778 (13)0.0407 (7)
C10.2269 (4)0.3637 (2)0.48840 (16)0.0408 (9)
Ti20.0000000.5000000.0000000.0342 (2)
Al20.33064 (11)0.34855 (5)0.23600 (4)0.0329 (2)
N20.0342 (3)0.28392 (16)0.58333 (14)0.0416 (7)
C20.3220 (4)0.4211 (2)0.48899 (19)0.0493 (10)
H2A0.3246570.4255090.4515490.074*
H2B0.4070630.4158760.5017110.074*
H2C0.2983390.4603850.5141100.074*
C7−0.1193 (4)0.2038 (2)0.36251 (18)0.0451 (9)
N4−0.0699 (3)0.21470 (16)0.40553 (14)0.0432 (8)
C40.0990 (5)0.3414 (3)0.68741 (19)0.0652 (14)
H4A0.1189650.3889220.6935500.098*
H4B0.1751160.3265190.6987830.098*
H4C0.0277580.3310880.7092690.098*
Ti3−0.01351 (7)0.24735 (3)0.49423 (3)0.03719 (17)
N3−0.1751 (3)0.17524 (17)0.50316 (14)0.0424 (7)
C30.0621 (4)0.3086 (2)0.62923 (18)0.0453 (9)
N5−0.1492 (4)−0.02926 (18)−0.06732 (17)0.0571 (10)
C5−0.2451 (4)0.1303 (2)0.50599 (16)0.0405 (9)
N60.0656 (4)0.08682 (18)−0.02533 (16)0.0558 (10)
C6−0.3303 (5)0.0723 (2)0.50985 (18)0.0491 (10)
H6A−0.4195900.0791590.5089380.074*
H6B−0.3079520.0637120.5446260.074*
H6C−0.3208970.0346230.4785810.074*
N7−0.0593 (3)0.40761 (16)0.01765 (13)0.0404 (7)
N80.1491 (3)0.52990 (15)0.06799 (13)0.0397 (7)
C8−0.1862 (5)0.1918 (3)0.30842 (19)0.0612 (13)
H8A−0.1619340.2301780.2952110.092*
H8B−0.2794910.1839770.3114080.092*
H8C−0.1622770.1533400.2822400.092*
C9−0.2335 (5)−0.0355 (2)−0.09886 (19)0.0535 (11)
C10−0.3395 (6)−0.0406 (3)−0.1383 (2)0.0654 (14)
H10A−0.305613−0.034495−0.1724500.098*
H10B−0.390436−0.006760−0.1226180.098*
H10C−0.394125−0.084004−0.1464850.098*
C110.0976 (5)0.1293 (2)−0.04217 (19)0.0538 (11)
C120.1371 (6)0.1843 (3)−0.0634 (3)0.0795 (18)
H12A0.1730870.169080−0.0991520.119*
H12B0.2027000.216996−0.0371900.119*
H12C0.0624010.204180−0.0682710.119*
C13−0.0981 (4)0.3615 (2)0.02924 (17)0.0457 (10)
C14−0.1482 (7)0.3017 (3)0.0434 (2)0.0744 (17)
H14A−0.2330280.2819050.0235660.112*
H14B−0.1561510.3124120.0833640.112*
H14C−0.0890180.2706590.0327280.112*
C150.2332 (4)0.54247 (18)0.10061 (16)0.0391 (8)
C160.3420 (4)0.5584 (2)0.14207 (18)0.0494 (10)
H16A0.3933920.5235890.1329750.074*
H16B0.3098860.5622530.1786290.074*
H16C0.3956310.6000820.1424390.074*
O1_1−0.1157 (19)0.0456 (11)0.0450 (8)0.0555 (16)0.570 (8)
C1_1−0.1989 (9)0.0788 (4)0.0782 (4)0.0587 (13)0.570 (8)
C2_1−0.1242 (11)0.1457 (6)0.1165 (4)0.088 (3)0.570 (8)
F1_1−0.0488 (11)0.1344 (7)0.1532 (4)0.163 (6)0.570 (8)
F2_1−0.2004 (9)0.1855 (5)0.1426 (5)0.106 (3)0.570 (8)
F3_1−0.0551 (8)0.1769 (4)0.0861 (5)0.119 (3)0.570 (8)
C3_1−0.3059 (9)0.0925 (4)0.0427 (4)0.067 (2)0.570 (8)
F4_1−0.3572 (8)0.0384 (5)0.0030 (4)0.106 (4)0.570 (8)
F5_1−0.2606 (10)0.1385 (5)0.0200 (4)0.126 (3)0.570 (8)
F6_1−0.4004 (9)0.1128 (4)0.0721 (3)0.084 (2)0.570 (8)
C4_1−0.2634 (12)0.0361 (6)0.1125 (5)0.104 (4)0.570 (8)
F7_1−0.3581 (13)−0.0084 (5)0.0822 (5)0.168 (5)0.570 (8)
F8_1−0.3310 (9)0.0643 (5)0.1534 (4)0.108 (3)0.570 (8)
F9_1−0.1803 (15)0.0102 (8)0.1339 (6)0.167 (6)0.570 (8)
O1_2−0.107 (3)0.0416 (15)0.0472 (11)0.0555 (16)0.430 (8)
C1_2−0.1902 (11)0.0693 (6)0.0800 (5)0.0587 (13)0.430 (8)
C2_2−0.1933 (15)0.0444 (6)0.1317 (5)0.090 (4)0.430 (8)
F1_2−0.2358 (16)−0.0188 (5)0.1184 (6)0.106 (5)0.430 (8)
F2_2−0.255 (2)0.0816 (8)0.1684 (6)0.173 (7)0.430 (8)
F3_2−0.0755 (16)0.0587 (9)0.1562 (6)0.181 (7)0.430 (8)
C3_2−0.1405 (15)0.1448 (6)0.1013 (7)0.106 (5)0.430 (8)
F4_2−0.142 (2)0.1661 (7)0.0576 (8)0.194 (8)0.430 (8)
F5_2−0.0219 (12)0.1555 (5)0.1251 (7)0.124 (5)0.430 (8)
F6_2−0.214 (2)0.1704 (11)0.1397 (10)0.219 (11)0.430 (8)
C4_2−0.3247 (13)0.0523 (8)0.0489 (5)0.122 (5)0.430 (8)
F7_2−0.3174 (16)0.0698 (10)0.0028 (5)0.136 (6)0.430 (8)
F8_2−0.4042 (14)0.0856 (12)0.0800 (8)0.256 (12)0.430 (8)
F9_2−0.3612 (15)−0.0129 (8)0.0361 (7)0.206 (8)0.430 (8)
O1_3−0.114 (2)0.3119 (10)0.5012 (12)0.046 (5)0.422 (8)
C1_3−0.1719 (12)0.3623 (6)0.4988 (5)0.0452 (9)0.422 (8)
C2_3−0.1081 (11)0.3981 (6)0.4588 (5)0.047 (3)0.422 (8)
F1_30.0065 (7)0.4325 (4)0.4803 (5)0.088 (3)0.422 (8)
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F2_170.3213 (3)0.69159 (13)0.07043 (10)0.0595 (7)
F3_170.2031 (3)0.76530 (19)0.09499 (13)0.0762 (9)
C3_170.4399 (6)0.8372 (2)0.09210 (17)0.0627 (13)
F4_170.5598 (4)0.87170 (15)0.09996 (12)0.0864 (11)
F5_170.3609 (4)0.87867 (16)0.09903 (12)0.0902 (12)
F6_170.4226 (3)0.80001 (13)0.03915 (10)0.0638 (8)
C4_170.5388 (4)0.7637 (2)0.13631 (17)0.0535 (10)
F7_170.6367 (3)0.80534 (17)0.16750 (13)0.0770 (9)
F8_170.5803 (3)0.73920 (15)0.08622 (11)0.0646 (7)
F9_170.5127 (3)0.71396 (13)0.15780 (11)0.0566 (6)
O1_18−0.1181 (3)0.53605 (18)0.04762 (16)0.0387 (7)0.934 (4)
C1_18−0.2005 (4)0.5669 (2)0.08087 (17)0.0408 (8)0.934 (4)
C2_18−0.3344 (4)0.5533 (2)0.04792 (19)0.0485 (10)0.934 (4)
F1_18−0.3199 (4)0.5608 (2)−0.00215 (13)0.0608 (10)0.934 (4)
F2_18−0.4127 (3)0.59257 (17)0.07259 (13)0.0601 (8)0.934 (4)
F3_18−0.3924 (3)0.49176 (15)0.04025 (16)0.0684 (9)0.934 (4)
C3_18−0.2163 (5)0.5408 (3)0.1315 (2)0.0588 (12)0.934 (4)
F4_18−0.1129 (4)0.5641 (2)0.16735 (14)0.0828 (12)0.934 (4)
F5_18−0.2319 (4)0.47516 (19)0.11606 (18)0.0694 (10)0.934 (4)
F6_18−0.3188 (5)0.5575 (3)0.15883 (18)0.0810 (14)0.934 (4)
C4_18−0.1479 (5)0.6420 (2)0.0998 (2)0.0558 (12)0.934 (4)
F7_18−0.0237 (4)0.6526 (2)0.1162 (2)0.0775 (14)0.934 (4)
F8_18−0.2088 (3)0.67357 (17)0.14187 (16)0.0738 (11)0.934 (4)
F9_18−0.1614 (4)0.66726 (16)0.05871 (18)0.0742 (11)0.934 (4)
O1_19−0.102 (4)0.544 (2)0.0490 (18)0.0387 (7)0.066 (4)
C1_19−0.189 (2)0.5684 (12)0.0824 (10)0.0408 (8)0.066 (4)
C2_19−0.279 (3)0.5978 (15)0.0508 (12)0.0485 (10)0.066 (4)
F1_19−0.211 (4)0.647 (2)0.037 (2)0.076 (10)0.066 (4)
F2_19−0.368 (3)0.622 (2)0.0821 (17)0.0601 (8)0.066 (4)
F3_19−0.336 (6)0.554 (2)0.0049 (17)0.0608 (10)0.066 (4)
C3_19−0.268 (3)0.5132 (14)0.1018 (13)0.0588 (12)0.066 (4)
F4_19−0.187 (5)0.485 (3)0.123 (3)0.0694 (10)0.066 (4)
F5_19−0.343 (5)0.470 (2)0.0603 (17)0.090 (12)0.066 (4)
F6_19−0.344 (5)0.537 (2)0.1407 (18)0.065 (11)0.066 (4)
C4_19−0.115 (3)0.6222 (14)0.1329 (12)0.0558 (12)0.066 (4)
F7_19−0.037 (5)0.596 (2)0.1593 (15)0.083 (11)0.066 (4)
F8_19−0.193 (4)0.649 (2)0.1687 (17)0.086 (12)0.066 (4)
F9_19−0.043 (5)0.669 (2)0.116 (2)0.079 (13)0.066 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ti10.0620 (7)0.0407 (5)0.0452 (6)−0.0110 (5)−0.0106 (5)0.0176 (5)
Al10.0343 (6)0.0354 (5)0.0290 (5)−0.0030 (4)−0.0002 (4)0.0058 (4)
N10.0434 (19)0.0413 (17)0.0391 (17)0.0065 (15)−0.0009 (14)0.0154 (14)
C10.042 (2)0.046 (2)0.0349 (19)0.0114 (18)−0.0006 (16)0.0109 (16)
Ti20.0340 (5)0.0334 (4)0.0318 (4)−0.0020 (4)−0.0025 (4)0.0094 (4)
Al20.0331 (6)0.0351 (5)0.0297 (5)0.0019 (4)−0.0006 (4)0.0112 (4)
N20.0414 (18)0.0439 (17)0.0407 (18)0.0055 (14)0.0006 (15)0.0161 (14)
C20.047 (2)0.045 (2)0.053 (2)0.0002 (18)0.001 (2)0.0147 (19)
C70.041 (2)0.047 (2)0.044 (2)0.0004 (17)0.0057 (18)0.0121 (18)
N40.0457 (19)0.0411 (17)0.0411 (18)0.0043 (14)0.0004 (15)0.0118 (14)
C40.054 (3)0.083 (3)0.043 (2)−0.017 (3)−0.009 (2)0.011 (2)
Ti30.0394 (4)0.0353 (3)0.0372 (3)0.0068 (3)0.0007 (3)0.0116 (3)
N30.0374 (18)0.0450 (18)0.0447 (18)0.0063 (15)0.0021 (14)0.0142 (15)
C30.037 (2)0.050 (2)0.046 (2)−0.0050 (17)−0.0010 (18)0.0177 (19)
N50.069 (3)0.0428 (19)0.053 (2)−0.0083 (18)−0.010 (2)0.0167 (17)
C50.039 (2)0.044 (2)0.0367 (19)0.0075 (18)−0.0003 (16)0.0105 (16)
N60.070 (3)0.0431 (19)0.050 (2)−0.0095 (18)−0.0057 (19)0.0195 (16)
C60.052 (3)0.043 (2)0.047 (2)−0.0021 (18)−0.0023 (19)0.0109 (18)
N70.0416 (18)0.0404 (17)0.0371 (16)−0.0008 (14)0.0005 (14)0.0132 (13)
N80.0417 (18)0.0375 (16)0.0353 (16)−0.0013 (13)−0.0029 (14)0.0089 (13)
C80.056 (3)0.075 (3)0.043 (2)−0.009 (2)−0.004 (2)0.016 (2)
C90.068 (3)0.035 (2)0.050 (2)−0.0034 (19)−0.009 (2)0.0104 (18)
C100.074 (3)0.053 (3)0.060 (3)0.011 (2)−0.016 (3)0.006 (2)
C110.059 (3)0.048 (2)0.052 (2)−0.008 (2)−0.006 (2)0.022 (2)
C120.088 (4)0.068 (3)0.090 (4)−0.016 (3)−0.008 (3)0.053 (3)
C130.050 (2)0.043 (2)0.039 (2)−0.0040 (18)−0.0010 (18)0.0118 (17)
C140.096 (4)0.061 (3)0.063 (3)−0.020 (3)0.001 (3)0.033 (3)
C150.042 (2)0.0370 (18)0.0357 (19)0.0018 (16)−0.0011 (17)0.0094 (15)
C160.044 (2)0.051 (2)0.045 (2)−0.0025 (19)−0.0123 (19)0.0102 (18)
O1_10.064 (3)0.046 (3)0.052 (2)−0.0059 (17)−0.006 (2)0.0177 (18)
C1_10.060 (3)0.056 (3)0.059 (3)−0.005 (2)−0.002 (2)0.023 (2)
C2_10.060 (6)0.094 (7)0.084 (7)0.018 (4)−0.030 (5)−0.011 (5)
F1_10.136 (9)0.222 (14)0.092 (6)0.092 (9)−0.073 (6)−0.038 (6)
F2_10.062 (4)0.064 (4)0.147 (7)0.000 (3)−0.025 (4)−0.030 (4)
F3_10.067 (5)0.056 (4)0.204 (10)−0.020 (3)−0.009 (5)0.012 (5)
C3_10.065 (5)0.072 (5)0.052 (5)−0.003 (4)−0.013 (4)0.009 (4)
F4_10.048 (4)0.113 (6)0.103 (7)−0.008 (4)−0.024 (4)−0.035 (5)
F5_10.144 (8)0.140 (7)0.126 (7)0.022 (6)−0.004 (5)0.094 (6)
F6_10.097 (5)0.076 (4)0.077 (4)0.036 (4)−0.011 (3)0.010 (3)
C4_10.114 (9)0.108 (8)0.124 (10)0.042 (6)0.054 (6)0.073 (7)
F7_10.206 (12)0.105 (6)0.180 (10)−0.042 (7)0.061 (9)0.061 (6)
F8_10.109 (7)0.134 (8)0.121 (7)0.052 (6)0.054 (5)0.079 (6)
F9_10.207 (13)0.222 (14)0.189 (13)0.140 (11)0.103 (10)0.178 (12)
O1_20.064 (3)0.046 (3)0.052 (2)−0.0059 (17)−0.006 (2)0.0177 (18)
C1_20.060 (3)0.056 (3)0.059 (3)−0.005 (2)−0.002 (2)0.023 (2)
C2_20.143 (11)0.077 (7)0.042 (6)0.002 (8)0.007 (6)0.017 (5)
F1_20.141 (11)0.074 (5)0.104 (8)−0.014 (6)0.073 (7)0.041 (5)
F2_20.276 (18)0.127 (10)0.084 (8)0.003 (13)0.088 (11)−0.008 (7)
F3_20.212 (12)0.200 (16)0.118 (9)−0.020 (11)−0.095 (9)0.069 (10)
C3_20.094 (9)0.053 (6)0.179 (13)0.021 (7)0.062 (9)0.036 (7)
F4_20.204 (18)0.135 (12)0.33 (2)0.056 (12)0.098 (15)0.179 (15)
F5_20.103 (8)0.050 (5)0.168 (14)−0.038 (5)0.036 (8)−0.020 (6)
F6_20.166 (15)0.147 (16)0.28 (2)0.037 (13)0.114 (16)−0.046 (14)
C4_20.060 (7)0.217 (13)0.084 (9)−0.009 (9)−0.001 (6)0.057 (10)
F7_20.153 (15)0.219 (17)0.084 (8)0.125 (13)0.003 (8)0.069 (11)
F8_20.046 (7)0.43 (3)0.182 (15)−0.013 (12)0.022 (9)−0.055 (18)
F9_20.168 (12)0.242 (12)0.126 (11)−0.151 (10)−0.063 (9)0.041 (10)
O1_30.064 (11)0.033 (7)0.038 (10)0.017 (7)−0.004 (8)0.005 (5)
C1_30.051 (2)0.050 (2)0.044 (2)0.0201 (19)0.0067 (18)0.0222 (17)
C2_30.051 (7)0.046 (6)0.051 (5)0.017 (5)−0.001 (5)0.021 (4)
F1_30.057 (4)0.054 (4)0.151 (10)0.002 (3)−0.025 (5)0.035 (5)
F2_30.079 (12)0.063 (9)0.066 (10)0.021 (8)−0.016 (8)0.032 (7)
F3_30.145 (12)0.070 (5)0.063 (5)0.039 (6)0.045 (6)0.031 (4)
C3_30.050 (6)0.106 (10)0.151 (9)0.019 (6)0.007 (7)0.094 (8)
F4_30.051 (6)0.166 (16)0.245 (18)0.012 (10)0.020 (14)0.161 (16)
F5_30.080 (6)0.089 (6)0.165 (8)−0.030 (5)−0.065 (6)0.063 (6)
F6_30.065 (11)0.150 (12)0.202 (18)0.057 (11)0.061 (12)0.130 (11)
C4_30.169 (11)0.076 (8)0.046 (6)0.081 (8)0.024 (6)0.024 (5)
F7_30.277 (18)0.153 (12)0.091 (9)0.127 (14)0.106 (12)0.073 (9)
F8_30.150 (12)0.058 (5)0.054 (8)0.046 (6)−0.012 (8)−0.001 (4)
F9_30.222 (12)0.071 (6)0.071 (7)0.057 (7)−0.063 (8)−0.002 (5)
O1_40.035 (5)0.046 (5)0.039 (7)0.005 (4)0.002 (5)0.020 (5)
C1_40.051 (2)0.050 (2)0.044 (2)0.0201 (19)0.0067 (18)0.0222 (17)
C2_40.087 (6)0.059 (5)0.052 (5)0.031 (4)0.011 (5)0.019 (4)
F1_40.129 (7)0.062 (4)0.039 (3)0.034 (4)0.005 (4)0.012 (2)
F2_40.201 (12)0.097 (8)0.076 (8)0.110 (9)0.043 (8)0.035 (7)
F3_40.094 (4)0.051 (3)0.102 (5)−0.009 (3)−0.021 (4)0.013 (3)
C3_40.056 (5)0.062 (5)0.054 (5)0.021 (4)0.005 (4)0.030 (4)
F4_40.132 (7)0.083 (4)0.039 (2)0.055 (4)−0.009 (3)0.015 (2)
F5_40.062 (4)0.152 (9)0.105 (6)0.052 (5)0.043 (4)0.103 (7)
F6_40.052 (6)0.056 (6)0.062 (6)0.011 (5)0.007 (5)0.033 (4)
C4_40.046 (5)0.086 (6)0.105 (7)0.022 (4)0.002 (5)0.055 (5)
F7_40.063 (4)0.091 (4)0.149 (7)−0.012 (3)−0.049 (5)0.050 (5)
F8_40.050 (6)0.145 (8)0.172 (11)0.041 (6)0.027 (6)0.120 (8)
F9_40.064 (5)0.151 (9)0.151 (7)0.039 (6)0.043 (6)0.114 (7)
O1_50.049 (2)0.0414 (14)0.0321 (17)0.0098 (13)0.0037 (16)0.0123 (13)
C1_50.050 (2)0.0404 (19)0.0317 (17)0.0015 (17)0.0024 (17)0.0090 (15)
C2_50.054 (3)0.060 (3)0.051 (3)0.006 (3)0.011 (3)0.011 (3)
F1_50.053 (2)0.065 (2)0.083 (2)−0.0066 (16)0.0128 (18)0.0160 (18)
F2_50.062 (3)0.066 (2)0.064 (2)0.015 (2)0.0213 (19)0.0139 (19)
F3_50.051 (2)0.086 (3)0.054 (2)0.0205 (19)0.0057 (18)0.0260 (19)
C3_50.063 (3)0.046 (3)0.045 (3)0.003 (2)0.007 (2)0.009 (2)
F4_50.054 (2)0.065 (2)0.082 (3)−0.0099 (18)0.000 (2)0.011 (2)
F5_50.088 (3)0.0439 (16)0.0589 (19)0.0072 (17)0.0158 (18)0.0200 (14)
F6_50.082 (3)0.0547 (17)0.0483 (16)0.001 (2)0.006 (2)−0.0029 (13)
C4_50.087 (4)0.046 (3)0.035 (3)0.010 (3)0.004 (2)0.012 (2)
F7_50.093 (3)0.076 (2)0.0494 (18)0.013 (2)−0.0144 (18)0.0213 (17)
F8_50.106 (4)0.065 (2)0.0432 (16)0.018 (3)0.029 (2)0.0192 (15)
F9_50.089 (3)0.0453 (16)0.0451 (16)0.0027 (17)0.0140 (18)0.0196 (13)
O1_60.049 (2)0.0414 (14)0.0321 (17)0.0098 (13)0.0037 (16)0.0123 (13)
C1_60.050 (2)0.0404 (19)0.0317 (17)0.0015 (17)0.0024 (17)0.0090 (15)
C2_60.082 (9)0.048 (10)0.043 (7)0.004 (6)0.020 (8)0.017 (6)
F1_60.089 (3)0.0453 (16)0.0451 (16)0.0027 (17)0.0140 (18)0.0196 (13)
F2_60.106 (4)0.065 (2)0.0432 (16)0.018 (3)0.029 (2)0.0192 (15)
F3_60.080 (8)0.042 (8)0.088 (11)−0.009 (7)0.032 (8)0.025 (8)
C3_60.048 (9)0.043 (9)0.059 (10)0.006 (6)0.019 (7)0.022 (7)
F4_60.088 (3)0.0439 (16)0.0589 (19)0.0072 (17)0.0158 (18)0.0200 (14)
F5_60.043 (10)0.088 (13)0.076 (14)0.000 (8)0.008 (10)0.024 (12)
F6_60.101 (19)0.068 (15)0.066 (11)0.043 (13)0.042 (11)0.031 (9)
C4_60.048 (9)0.061 (10)0.045 (9)−0.006 (6)0.004 (7)−0.003 (6)
F7_60.081 (15)0.108 (16)0.064 (11)−0.055 (11)0.003 (10)0.012 (10)
F8_60.082 (3)0.0547 (17)0.0483 (16)0.001 (2)0.006 (2)−0.0029 (13)
F9_60.081 (14)0.140 (19)0.096 (16)0.028 (13)−0.031 (12)0.015 (13)
O1_70.0300 (16)0.0382 (17)0.0420 (16)−0.0018 (13)−0.0027 (13)0.0102 (15)
C1_70.0284 (19)0.0427 (19)0.055 (2)0.0030 (15)−0.0041 (18)0.0121 (18)
C2_70.050 (3)0.084 (4)0.072 (4)0.018 (3)−0.007 (3)0.038 (3)
F1_70.063 (2)0.106 (3)0.088 (3)0.014 (2)0.008 (2)0.064 (3)
F2_70.062 (2)0.097 (3)0.088 (3)0.024 (2)−0.0157 (19)0.042 (2)
F3_70.067 (2)0.104 (3)0.0538 (19)0.028 (2)−0.0138 (17)0.0061 (19)
C3_70.033 (3)0.057 (3)0.082 (3)−0.002 (2)−0.005 (2)0.022 (2)
F4_70.049 (3)0.107 (4)0.107 (3)0.002 (3)0.021 (2)0.060 (3)
F5_70.053 (2)0.0420 (16)0.115 (3)−0.0047 (14)−0.021 (2)0.0106 (17)
F6_70.0347 (16)0.061 (2)0.113 (3)−0.0067 (14)−0.0219 (17)0.020 (2)
C4_70.038 (3)0.059 (3)0.080 (4)0.011 (2)−0.012 (3)0.003 (3)
F7_70.058 (2)0.085 (3)0.067 (2)0.020 (2)−0.0007 (18)−0.0105 (19)
F8_70.0398 (17)0.077 (2)0.106 (3)0.0204 (16)−0.0105 (19)−0.004 (2)
F9_70.053 (2)0.0419 (16)0.139 (4)0.0026 (14)−0.024 (2)0.0169 (19)
O1_80.0300 (16)0.0382 (17)0.0420 (16)−0.0018 (13)−0.0027 (13)0.0102 (15)
C1_80.0284 (19)0.0427 (19)0.055 (2)0.0030 (15)−0.0041 (18)0.0121 (18)
C2_80.058 (11)0.065 (10)0.069 (8)0.011 (7)0.010 (9)−0.008 (6)
F1_80.084 (12)0.075 (13)0.099 (17)0.034 (11)0.050 (13)0.035 (12)
F2_80.090 (13)0.078 (12)0.065 (13)−0.022 (11)0.002 (11)−0.026 (8)
F3_80.058 (2)0.085 (3)0.067 (2)0.020 (2)−0.0007 (18)−0.0105 (19)
C3_80.050 (3)0.084 (4)0.072 (4)0.018 (3)−0.007 (3)0.038 (3)
F4_80.099 (18)0.079 (11)0.056 (8)0.001 (10)−0.017 (10)0.053 (7)
F5_80.063 (2)0.106 (3)0.088 (3)0.014 (2)0.008 (2)0.064 (3)
F6_80.088 (13)0.093 (13)0.131 (18)0.043 (12)0.040 (14)0.088 (12)
C4_80.033 (3)0.057 (3)0.082 (3)−0.002 (2)−0.005 (2)0.022 (2)
F7_80.098 (17)0.056 (9)0.081 (10)−0.003 (9)−0.042 (11)−0.001 (8)
F8_80.0347 (16)0.061 (2)0.113 (3)−0.0067 (14)−0.0219 (17)0.020 (2)
F9_80.057 (17)0.063 (14)0.116 (13)0.025 (13)0.035 (13)0.045 (12)
O1_90.0330 (18)0.050 (2)0.051 (2)0.0015 (18)−0.0008 (15)0.005 (2)
C1_90.034 (2)0.047 (3)0.044 (2)0.0038 (19)−0.0021 (17)0.004 (2)
C2_90.043 (3)0.055 (2)0.046 (2)0.007 (2)−0.0041 (19)0.0041 (18)
F1_90.055 (3)0.086 (3)0.056 (3)0.017 (3)−0.015 (3)−0.018 (2)
F2_90.055 (3)0.074 (4)0.061 (3)0.025 (3)0.003 (3)−0.003 (2)
F3_90.081 (4)0.0658 (17)0.052 (2)0.0180 (18)0.010 (2)0.0182 (16)
C3_90.036 (4)0.061 (3)0.050 (2)0.002 (3)−0.007 (3)0.009 (2)
F4_90.070 (5)0.075 (3)0.041 (2)0.009 (3)−0.012 (2)0.008 (2)
F5_90.055 (3)0.051 (2)0.059 (2)−0.0042 (19)−0.004 (2)0.0047 (16)
F6_90.037 (2)0.086 (4)0.078 (3)0.008 (2)−0.005 (2)0.001 (3)
C4_90.063 (4)0.062 (3)0.068 (3)0.007 (3)0.008 (3)0.023 (2)
F7_90.091 (5)0.082 (4)0.088 (3)0.022 (3)0.028 (3)0.047 (3)
F8_90.085 (4)0.077 (4)0.089 (4)0.030 (4)0.004 (4)0.033 (3)
F9_90.074 (3)0.051 (2)0.118 (4)0.000 (2)0.008 (3)0.016 (2)
O1_100.0330 (18)0.050 (2)0.051 (2)0.0015 (18)−0.0008 (15)0.005 (2)
C1_100.034 (2)0.047 (3)0.044 (2)0.0038 (19)−0.0021 (17)0.004 (2)
C2_100.063 (4)0.062 (3)0.068 (3)0.007 (3)0.008 (3)0.023 (2)
F1_100.051 (7)0.045 (5)0.094 (7)0.008 (5)−0.008 (6)0.022 (5)
F2_100.058 (7)0.079 (11)0.064 (8)0.014 (7)0.002 (7)0.035 (7)
F3_100.072 (10)0.133 (16)0.105 (9)0.053 (10)0.045 (8)0.080 (10)
C3_100.036 (4)0.061 (3)0.050 (2)0.002 (3)−0.007 (3)0.009 (2)
F4_100.053 (7)0.041 (5)0.051 (6)0.004 (5)−0.001 (6)0.000 (4)
F5_100.075 (15)0.089 (12)0.033 (5)0.013 (11)−0.013 (7)−0.003 (5)
F6_100.038 (6)0.060 (9)0.053 (7)−0.010 (5)−0.013 (6)0.006 (7)
C4_100.043 (3)0.055 (2)0.046 (2)0.007 (2)−0.0041 (19)0.0041 (18)
F7_100.081 (4)0.0658 (17)0.052 (2)0.0180 (18)0.010 (2)0.0182 (16)
F8_100.055 (8)0.090 (13)0.042 (8)0.028 (8)0.020 (6)0.041 (9)
F9_100.056 (9)0.069 (9)0.023 (4)−0.015 (7)0.010 (5)0.002 (5)
O1_110.0509 (19)0.0398 (16)0.0370 (15)0.0054 (13)0.0071 (13)0.0157 (13)
C1_110.053 (2)0.0388 (19)0.042 (2)0.0064 (17)0.0078 (17)0.0209 (16)
C2_110.054 (3)0.042 (2)0.063 (3)0.0005 (19)0.014 (2)0.021 (2)
F1_110.0514 (18)0.076 (2)0.098 (3)0.0009 (16)0.0137 (17)0.035 (2)
F2_110.083 (2)0.0553 (17)0.083 (2)0.0034 (16)0.0129 (18)0.0373 (16)
F3_110.0503 (16)0.0486 (14)0.0553 (15)−0.0037 (12)−0.0006 (13)0.0113 (12)
C3_110.065 (3)0.050 (2)0.048 (2)0.016 (2)−0.007 (2)0.0144 (19)
F4_110.0519 (17)0.0589 (16)0.0664 (18)−0.0008 (13)−0.0088 (14)0.0226 (14)
F5_110.0590 (19)0.056 (3)0.059 (3)0.0146 (16)0.0051 (18)0.013 (2)
F6_110.079 (2)0.077 (2)0.0623 (18)0.0216 (17)−0.0015 (16)0.0374 (16)
C4_110.079 (3)0.049 (2)0.040 (2)0.015 (2)0.015 (2)0.0195 (18)
F7_110.114 (3)0.0633 (18)0.0385 (16)0.0043 (18)0.0015 (16)0.0113 (13)
F8_110.080 (3)0.0689 (19)0.0478 (16)0.0172 (19)0.0191 (17)0.0315 (15)
F9_110.112 (3)0.085 (2)0.0526 (17)0.058 (2)0.0326 (18)0.0307 (16)
O1_120.0509 (19)0.0398 (16)0.0370 (15)0.0054 (13)0.0071 (13)0.0157 (13)
C1_120.053 (2)0.0388 (19)0.042 (2)0.0064 (17)0.0078 (17)0.0209 (16)
C2_120.054 (3)0.042 (2)0.063 (3)0.0005 (19)0.014 (2)0.021 (2)
F1_120.09 (2)0.092 (17)0.072 (11)0.04 (2)0.024 (16)0.026 (15)
F2_120.050 (16)0.040 (8)0.047 (15)0.005 (9)0.017 (13)0.018 (10)
F3_120.0503 (16)0.0486 (14)0.0553 (15)−0.0037 (12)−0.0006 (13)0.0113 (12)
C3_120.065 (3)0.050 (2)0.048 (2)0.016 (2)−0.007 (2)0.0144 (19)
F4_120.078 (13)0.08 (3)0.07 (3)0.046 (14)0.013 (16)0.05 (3)
F5_120.13 (3)0.10 (2)0.081 (18)0.00 (2)−0.02 (2)−0.032 (17)
F6_120.079 (2)0.077 (2)0.0623 (18)0.0216 (17)−0.0015 (16)0.0374 (16)
C4_120.079 (3)0.049 (2)0.040 (2)0.015 (2)0.015 (2)0.0195 (18)
F7_120.065 (9)0.071 (19)0.054 (18)−0.008 (11)−0.011 (9)0.023 (16)
F8_120.10 (2)0.11 (2)0.059 (15)0.05 (2)0.032 (18)0.066 (18)
F9_120.114 (3)0.0633 (18)0.0385 (16)0.0043 (18)0.0015 (16)0.0113 (13)
O1_130.085 (2)0.0540 (18)0.0460 (17)−0.0303 (17)−0.0244 (17)0.0204 (14)
C1_130.045 (2)0.0338 (18)0.0398 (19)−0.0091 (15)−0.0101 (16)0.0098 (15)
C2_130.065 (3)0.059 (3)0.062 (3)0.014 (2)−0.004 (2)0.016 (2)
F1_130.112 (3)0.123 (3)0.126 (3)0.073 (3)−0.005 (3)0.030 (3)
F2_130.118 (3)0.0450 (15)0.0594 (17)−0.0050 (16)−0.0014 (17)−0.0018 (13)
F3_130.078 (2)0.104 (3)0.0575 (17)−0.0042 (19)0.0148 (16)0.0153 (17)
C3_130.056 (3)0.093 (4)0.081 (4)0.023 (3)−0.020 (3)−0.017 (3)
F4_130.106 (3)0.127 (3)0.144 (4)0.076 (3)−0.019 (3)−0.030 (3)
F5_130.121 (3)0.095 (3)0.082 (2)0.042 (2)−0.056 (2)0.0024 (19)
F6_130.043 (2)0.175 (4)0.137 (4)−0.023 (2)0.003 (2)−0.014 (3)
C4_130.113 (4)0.055 (3)0.052 (3)−0.027 (3)−0.002 (3)0.020 (2)
F7_130.135 (3)0.104 (3)0.0564 (19)−0.054 (2)0.032 (2)−0.0073 (18)
F8_130.220 (5)0.0588 (19)0.070 (2)−0.053 (3)0.008 (3)0.0211 (17)
F9_130.157 (4)0.094 (3)0.075 (2)−0.011 (2)−0.048 (2)0.048 (2)
O1_200.0453 (16)0.0386 (13)0.0430 (14)0.0081 (12)0.0011 (12)0.0136 (11)
C1_200.045 (2)0.0396 (19)0.0414 (19)0.0154 (16)0.0035 (16)0.0166 (15)
C2_200.046 (2)0.074 (3)0.054 (2)0.019 (2)0.0020 (19)0.035 (2)
F1_200.0498 (16)0.130 (3)0.0725 (19)0.0145 (17)0.0116 (14)0.064 (2)
F2_200.0563 (17)0.099 (2)0.0747 (19)0.0346 (16)0.0092 (14)0.0428 (17)
F3_200.0518 (17)0.0694 (18)0.090 (2)−0.0049 (14)−0.0146 (15)0.0249 (16)
C3_200.055 (3)0.061 (3)0.051 (2)0.021 (2)0.009 (2)0.031 (2)
F4_200.0575 (17)0.088 (2)0.0644 (17)0.0136 (15)0.0143 (13)0.0458 (15)
F5_200.0676 (18)0.096 (2)0.0404 (13)0.0179 (16)0.0016 (12)0.0242 (14)
F6_200.091 (2)0.0799 (19)0.081 (2)0.0415 (18)0.0274 (17)0.0542 (17)
C4_200.079 (3)0.046 (2)0.049 (2)0.021 (2)0.011 (2)0.0123 (19)
F7_200.090 (2)0.0552 (16)0.0706 (19)−0.0103 (15)−0.0051 (17)0.0114 (14)
F8_200.124 (3)0.0650 (19)0.076 (2)0.053 (2)0.013 (2)0.0066 (16)
F9_200.100 (2)0.0707 (18)0.0382 (13)0.0169 (17)0.0041 (14)0.0128 (12)
O1_140.096 (3)0.0411 (15)0.0361 (14)0.0088 (16)0.0057 (15)0.0145 (12)
C1_140.049 (2)0.043 (2)0.0354 (18)−0.0007 (16)−0.0030 (17)0.0134 (15)
C2_140.058 (3)0.048 (2)0.060 (3)−0.003 (2)0.006 (2)0.020 (2)
F1_140.0489 (17)0.086 (2)0.087 (2)−0.0046 (15)0.0120 (15)0.0172 (17)
F2_140.129 (3)0.0501 (16)0.091 (2)0.0062 (18)0.027 (2)0.0374 (16)
F3_140.070 (2)0.0667 (18)0.0696 (18)−0.0162 (15)−0.0094 (15)−0.0004 (15)
C3_140.060 (3)0.085 (3)0.047 (2)0.019 (3)−0.004 (2)0.010 (2)
F4_140.0509 (19)0.148 (4)0.087 (2)−0.004 (2)0.0149 (17)0.008 (2)
F5_140.092 (2)0.080 (2)0.0546 (16)0.0362 (18)0.0065 (15)0.0165 (14)
F6_140.101 (3)0.152 (4)0.0598 (19)0.071 (3)−0.0041 (18)0.028 (2)
C4_140.060 (3)0.059 (3)0.039 (2)−0.003 (2)−0.0012 (19)0.0169 (18)
F7_140.0680 (19)0.104 (2)0.0512 (16)−0.0286 (18)−0.0089 (14)0.0016 (16)
F8_140.079 (2)0.0804 (19)0.0415 (13)0.0170 (16)0.0055 (13)0.0279 (13)
F9_140.091 (2)0.0540 (15)0.0424 (13)0.0167 (14)0.0075 (13)0.0093 (11)
O1_150.0332 (17)0.0445 (17)0.0379 (15)0.0014 (12)−0.0042 (14)0.0131 (13)
C1_150.0355 (19)0.0404 (19)0.0357 (18)−0.0007 (15)−0.0100 (15)0.0068 (15)
C2_150.047 (3)0.054 (3)0.047 (2)0.008 (2)−0.006 (2)0.0060 (19)
F1_150.0470 (17)0.0456 (15)0.0713 (19)0.0095 (13)−0.0070 (14)0.0111 (13)
F2_150.067 (2)0.064 (2)0.062 (2)0.0087 (16)−0.0129 (16)−0.0117 (16)
F3_150.061 (2)0.080 (2)0.0495 (17)0.0162 (17)0.0135 (15)0.0166 (16)
C3_150.043 (2)0.059 (3)0.047 (3)0.003 (2)−0.011 (2)0.016 (2)
F4_150.0434 (18)0.0595 (18)0.069 (2)0.0115 (14)−0.0116 (15)0.0193 (16)
F5_150.065 (2)0.084 (3)0.0481 (18)0.007 (2)−0.0135 (16)0.0269 (17)
F6_150.0480 (17)0.0630 (18)0.0667 (19)−0.0059 (14)−0.0251 (15)0.0111 (15)
C4_150.039 (2)0.051 (3)0.050 (2)−0.0038 (19)−0.0083 (18)0.022 (2)
F7_150.0430 (18)0.080 (2)0.066 (2)0.0053 (16)0.0064 (15)0.0334 (18)
F8_150.060 (2)0.0461 (16)0.083 (2)−0.0131 (14)−0.0184 (18)0.0228 (16)
F9_150.052 (2)0.061 (2)0.051 (2)−0.0021 (18)−0.0123 (17)0.0294 (17)
O1_160.0332 (17)0.0445 (17)0.0379 (15)0.0014 (12)−0.0042 (14)0.0131 (13)
C1_160.0355 (19)0.0404 (19)0.0357 (18)−0.0007 (15)−0.0100 (15)0.0068 (15)
C2_160.039 (2)0.051 (3)0.050 (2)−0.0038 (19)−0.0083 (18)0.022 (2)
F1_160.037 (13)0.077 (12)0.062 (12)−0.005 (9)0.009 (10)0.017 (10)
F2_160.078 (15)0.056 (11)0.063 (14)−0.027 (10)−0.029 (12)0.038 (9)
F3_160.051 (14)0.07 (2)0.07 (2)−0.005 (12)−0.012 (12)0.046 (17)
C3_160.047 (3)0.054 (3)0.047 (2)0.008 (2)−0.006 (2)0.0060 (19)
F4_160.058 (11)0.073 (14)0.030 (9)0.015 (10)−0.007 (7)0.006 (8)
F5_160.067 (14)0.032 (9)0.092 (17)−0.003 (9)−0.005 (12)0.017 (9)
F6_160.066 (12)0.104 (19)0.047 (13)−0.013 (11)−0.020 (10)−0.014 (11)
C4_160.043 (2)0.059 (3)0.047 (3)0.003 (2)−0.011 (2)0.016 (2)
F7_160.041 (12)0.10 (2)0.059 (10)0.021 (14)−0.005 (10)0.052 (11)
F8_160.038 (7)0.099 (16)0.056 (14)0.004 (9)−0.013 (9)0.045 (12)
F9_160.053 (13)0.058 (8)0.072 (10)0.018 (8)−0.003 (10)0.026 (7)
O1_170.096 (3)0.0445 (16)0.0335 (14)0.0129 (16)0.0148 (15)0.0114 (12)
C1_170.060 (3)0.0390 (19)0.0306 (18)−0.0003 (17)0.0061 (17)0.0052 (15)
C2_170.047 (2)0.058 (2)0.042 (2)0.0005 (19)0.0025 (18)0.0166 (18)
F1_170.0537 (16)0.0752 (18)0.0533 (15)−0.0085 (13)0.0025 (12)0.0278 (13)
F2_170.0673 (17)0.0520 (14)0.0436 (13)−0.0112 (12)−0.0068 (12)0.0033 (11)
F3_170.0565 (18)0.119 (3)0.0634 (18)0.0229 (17)0.0037 (14)0.0385 (18)
C3_170.108 (4)0.040 (2)0.036 (2)−0.001 (2)0.010 (2)0.0115 (17)
F4_170.129 (3)0.0611 (17)0.0530 (16)−0.0325 (18)0.0112 (18)0.0187 (14)
F5_170.170 (4)0.0696 (19)0.0497 (16)0.051 (2)0.023 (2)0.0293 (15)
F6_170.095 (2)0.0584 (15)0.0316 (12)0.0011 (14)0.0068 (13)0.0108 (11)
C4_170.050 (2)0.061 (3)0.041 (2)−0.0047 (19)0.0076 (18)0.0088 (19)
F7_170.0599 (18)0.088 (2)0.0658 (18)−0.0223 (16)−0.0116 (14)0.0173 (16)
F8_170.0584 (17)0.0795 (19)0.0524 (15)0.0075 (14)0.0186 (13)0.0154 (14)
F9_170.0633 (17)0.0554 (14)0.0514 (14)0.0118 (12)0.0066 (12)0.0155 (12)
O1_180.0372 (16)0.0398 (16)0.0359 (13)0.0003 (13)−0.0003 (12)0.0101 (11)
C1_180.038 (2)0.0448 (19)0.0366 (18)0.0013 (15)0.0016 (15)0.0105 (15)
C2_180.040 (2)0.052 (2)0.049 (2)0.0014 (18)−0.0016 (18)0.0134 (19)
F1_180.062 (2)0.080 (2)0.0447 (15)0.0215 (16)−0.0041 (14)0.0209 (14)
F2_180.0444 (17)0.071 (2)0.0610 (17)0.0136 (14)0.0004 (13)0.0129 (15)
F3_180.0446 (17)0.0581 (17)0.091 (2)−0.0116 (13)−0.0132 (16)0.0184 (16)
C3_180.058 (3)0.077 (3)0.047 (3)0.017 (2)0.009 (2)0.025 (2)
F4_180.079 (2)0.124 (3)0.0439 (17)0.027 (2)−0.0113 (17)0.0182 (19)
F5_180.073 (3)0.078 (2)0.078 (2)0.0210 (19)0.022 (2)0.0501 (18)
F6_180.080 (3)0.119 (4)0.066 (2)0.040 (2)0.033 (2)0.046 (2)
C4_180.043 (2)0.047 (2)0.064 (3)0.002 (2)0.004 (2)−0.001 (2)
F7_180.0419 (18)0.061 (3)0.099 (3)−0.0095 (18)−0.0021 (17)−0.014 (2)
F8_180.0544 (19)0.067 (2)0.076 (2)0.0076 (15)0.0008 (16)−0.0149 (17)
F9_180.080 (3)0.0440 (17)0.101 (3)0.0042 (16)0.014 (2)0.0278 (18)
O1_190.0372 (16)0.0398 (16)0.0359 (13)0.0003 (13)−0.0003 (12)0.0101 (11)
C1_190.038 (2)0.0448 (19)0.0366 (18)0.0013 (15)0.0016 (15)0.0105 (15)
C2_190.040 (2)0.052 (2)0.049 (2)0.0014 (18)−0.0016 (18)0.0134 (19)
F1_190.08 (2)0.077 (16)0.09 (3)0.013 (13)0.017 (17)0.055 (16)
F2_190.0444 (17)0.071 (2)0.0610 (17)0.0136 (14)0.0004 (13)0.0129 (15)
F3_190.062 (2)0.080 (2)0.0447 (15)0.0215 (16)−0.0041 (14)0.0209 (14)
C3_190.058 (3)0.077 (3)0.047 (3)0.017 (2)0.009 (2)0.025 (2)
F4_190.073 (3)0.078 (2)0.078 (2)0.0210 (19)0.022 (2)0.0501 (18)
F5_190.09 (2)0.08 (2)0.090 (18)−0.029 (16)−0.011 (15)0.027 (14)
F6_190.08 (2)0.08 (2)0.074 (18)0.038 (19)0.035 (17)0.068 (15)
C4_190.043 (2)0.047 (2)0.064 (3)0.002 (2)0.004 (2)−0.001 (2)
F7_190.09 (2)0.12 (3)0.023 (16)0.03 (2)−0.023 (15)−0.019 (15)
F8_190.06 (2)0.10 (3)0.071 (19)0.010 (17)0.012 (15)−0.022 (15)
F9_190.06 (2)0.024 (14)0.14 (3)0.004 (12)0.037 (19)−0.011 (14)
Geometric parameters (Å, º) top
Ti1—O1_2i1.818 (10)C1_8—C3_81.546 (12)
Ti1—O1_21.818 (10)C1_8—C2_81.551 (12)
Ti1—O1_11.897 (8)C1_8—C4_81.554 (12)
Ti1—O1_1i1.897 (8)C2_8—F1_81.323 (13)
Ti1—N5i2.163 (4)C2_8—F3_81.330 (13)
Ti1—N52.163 (4)C2_8—F2_81.335 (13)
Ti1—N6i2.170 (4)C3_8—F6_81.320 (13)
Ti1—N62.170 (4)C3_8—F4_81.324 (13)
Al1—O1_131.696 (3)C3_8—F5_81.327 (13)
Al1—O1_91.701 (4)C4_8—F7_81.320 (13)
Al1—O1_171.716 (3)C4_8—F9_81.329 (13)
Al1—O1_141.737 (3)C4_8—F8_81.335 (13)
Al1—O1_101.758 (11)O1_9—C1_91.354 (7)
N1—C11.130 (5)C1_9—C4_91.536 (8)
N1—Ti32.184 (4)C1_9—C2_91.551 (7)
C1—C21.458 (6)C1_9—C3_91.552 (7)
Ti2—O1_191.828 (14)C2_9—F1_91.321 (7)
Ti2—O1_19ii1.828 (14)C2_9—F2_91.327 (7)
Ti2—O1_18ii1.867 (3)C2_9—F3_91.340 (8)
Ti2—O1_181.867 (3)C3_9—F5_91.327 (7)
Ti2—N7ii2.170 (3)C3_9—F4_91.334 (7)
Ti2—N72.170 (3)C3_9—F6_91.336 (7)
Ti2—N8ii2.173 (3)C4_9—F7_91.333 (8)
Ti2—N82.173 (3)C4_9—F8_91.334 (8)
Al2—O1_61.63 (3)C4_9—F9_91.339 (8)
Al2—O1_161.66 (2)O1_10—C1_101.355 (12)
Al2—O1_111.714 (4)C1_10—C4_101.550 (12)
Al2—O1_71.717 (3)C1_10—C3_101.551 (12)
Al2—O1_151.726 (3)C1_10—C2_101.551 (12)
Al2—O1_51.740 (5)C2_10—F2_101.329 (13)
Al2—O1_81.795 (16)C2_10—F3_101.331 (13)
Al2—O1_121.81 (4)C2_10—F1_101.331 (13)
N2—C31.137 (5)C3_10—F4_101.331 (13)
N2—Ti32.177 (3)C3_10—F5_101.334 (13)
C2—H2A0.9800C3_10—F6_101.339 (12)
C2—H2B0.9800C4_10—F8_101.324 (13)
C2—H2C0.9800C4_10—F9_101.325 (13)
C7—N41.136 (5)C4_10—F7_101.336 (13)
C7—C81.456 (6)O1_11—C1_111.349 (5)
N4—Ti32.182 (3)C1_11—C3_111.549 (6)
C4—C31.448 (6)C1_11—C4_111.555 (6)
C4—H4A0.9800C1_11—C2_111.567 (6)
C4—H4B0.9800C2_11—F3_111.301 (5)
C4—H4C0.9800C2_11—F1_111.331 (6)
Ti3—O1_201.850 (3)C2_11—F2_111.357 (5)
Ti3—O1_41.854 (8)C3_11—F6_111.319 (5)
Ti3—O1_31.863 (10)C3_11—F5_111.327 (6)
Ti3—N32.177 (4)C3_11—F4_111.346 (6)
N3—C51.142 (5)C4_11—F9_111.300 (6)
N5—C91.143 (6)C4_11—F8_111.325 (5)
C5—C61.448 (6)C4_11—F7_111.371 (6)
N6—C111.128 (6)O1_12—C1_121.336 (14)
C6—H6A0.9800C1_12—C4_121.548 (13)
C6—H6B0.9800C1_12—C2_121.555 (13)
C6—H6C0.9800C1_12—C3_121.561 (13)
N7—C131.137 (5)C2_12—F1_121.324 (14)
N8—C151.137 (5)C2_12—F3_121.334 (14)
C8—H8A0.9800C2_12—F2_121.340 (14)
C8—H8B0.9800C3_12—F4_121.322 (14)
C8—H8C0.9800C3_12—F5_121.324 (14)
C9—C101.445 (7)C3_12—F6_121.338 (14)
C10—H10A0.9800C4_12—F9_121.328 (14)
C10—H10B0.9800C4_12—F8_121.340 (14)
C10—H10C0.9800C4_12—F7_121.347 (14)
C11—C121.449 (6)O1_13—C1_131.342 (4)
C12—H12A0.9800C1_13—C3_131.530 (6)
C12—H12B0.9800C1_13—C4_131.535 (6)
C12—H12C0.9800C1_13—C2_131.551 (6)
C13—C141.460 (6)C2_13—F1_131.319 (6)
C14—H14A0.9800C2_13—F3_131.324 (6)
C14—H14B0.9800C2_13—F2_131.345 (6)
C14—H14C0.9800C3_13—F5_131.312 (7)
C15—C161.459 (5)C3_13—F6_131.324 (7)
C16—H16A0.9800C3_13—F4_131.342 (6)
C16—H16B0.9800C4_13—F9_131.322 (7)
C16—H16C0.9800C4_13—F7_131.326 (7)
O1_1—C1_11.378 (10)C4_13—F8_131.329 (5)
C1_1—C4_11.533 (10)O1_20—C1_201.351 (4)
C1_1—C3_11.543 (10)C1_20—C4_201.545 (5)
C1_1—C2_11.559 (10)C1_20—C2_201.552 (6)
C2_1—F1_11.307 (10)C1_20—C3_201.552 (5)
C2_1—F3_11.321 (11)C2_20—F3_201.310 (5)
C2_1—F2_11.326 (11)C2_20—F1_201.324 (5)
C3_1—F5_11.317 (10)C2_20—F2_201.340 (5)
C3_1—F6_11.320 (10)C3_20—F5_201.322 (5)
C3_1—F4_11.326 (9)C3_20—F4_201.329 (5)
C4_1—F9_11.301 (11)C3_20—F6_201.337 (5)
C4_1—F7_11.314 (12)C4_20—F7_201.325 (6)
C4_1—F8_11.333 (11)C4_20—F8_201.326 (5)
O1_2—C1_21.326 (11)C4_20—F9_201.326 (5)
C1_2—C4_21.539 (11)O1_14—C1_141.339 (5)
C1_2—C2_21.550 (11)C1_14—C3_141.543 (6)
C1_2—C3_21.558 (11)C1_14—C2_141.545 (6)
C2_2—F1_21.307 (11)C1_14—C4_141.548 (5)
C2_2—F2_21.313 (12)C2_14—F2_141.318 (5)
C2_2—F3_21.321 (12)C2_14—F3_141.326 (5)
C3_2—F4_21.316 (12)C2_14—F1_141.339 (6)
C3_2—F6_21.317 (12)C3_14—F4_141.304 (6)
C3_2—F5_21.329 (12)C3_14—F5_141.338 (5)
C4_2—F7_21.325 (12)C3_14—F6_141.350 (6)
C4_2—F8_21.326 (12)C4_14—F9_141.325 (5)
C4_2—F9_21.340 (13)C4_14—F7_141.328 (5)
O1_3—C1_31.353 (11)C4_14—F8_141.334 (5)
C1_3—C3_31.538 (11)O1_15—C1_151.351 (5)
C1_3—C2_31.547 (11)C1_15—C4_151.540 (6)
C1_3—C4_31.551 (11)C1_15—C3_151.557 (6)
C2_3—F3_31.318 (11)C1_15—C2_151.558 (6)
C2_3—F1_31.321 (11)C2_15—F1_151.319 (5)
C2_3—F2_31.332 (12)C2_15—F3_151.331 (6)
C3_3—F5_31.323 (12)C2_15—F2_151.339 (5)
C3_3—F4_31.324 (12)C3_15—F4_151.321 (6)
C3_3—F6_31.343 (12)C3_15—F6_151.330 (5)
C4_3—F7_31.317 (12)C3_15—F5_151.344 (6)
C4_3—F8_31.322 (12)C4_15—F7_151.324 (6)
C4_3—F9_31.338 (12)C4_15—F9_151.335 (5)
O1_4—C1_41.354 (9)C4_15—F8_151.337 (5)
C1_4—C4_41.530 (10)O1_16—C1_161.353 (13)
C1_4—C3_41.548 (9)C1_16—C2_161.548 (13)
C1_4—C2_41.568 (10)C1_16—C4_161.548 (13)
C2_4—F3_41.317 (10)C1_16—C3_161.550 (13)
C2_4—F1_41.326 (10)C2_16—F1_161.327 (14)
C2_4—F2_41.338 (11)C2_16—F2_161.327 (14)
C3_4—F5_41.317 (9)C2_16—F3_161.330 (14)
C3_4—F6_41.331 (10)C3_16—F6_161.328 (13)
C3_4—F4_41.338 (9)C3_16—F5_161.328 (13)
C4_4—F9_41.323 (11)C3_16—F4_161.330 (13)
C4_4—F7_41.329 (11)C4_16—F9_161.326 (13)
C4_4—F8_41.349 (10)C4_16—F7_161.328 (13)
O1_5—C1_51.358 (6)C4_16—F8_161.329 (13)
C1_5—C3_51.541 (6)O1_17—C1_171.352 (4)
C1_5—C4_51.542 (6)C1_17—C2_171.544 (5)
C1_5—C2_51.552 (7)C1_17—C4_171.545 (6)
C2_5—F3_51.333 (7)C1_17—C3_171.550 (5)
C2_5—F1_51.334 (7)C2_17—F1_171.330 (5)
C2_5—F2_51.338 (7)C2_17—F2_171.334 (5)
C3_5—F4_51.325 (6)C2_17—F3_171.335 (5)
C3_5—F5_51.341 (6)C3_17—F5_171.305 (6)
C3_5—F6_51.346 (6)C3_17—F4_171.337 (6)
C4_5—F9_51.328 (6)C3_17—F6_171.339 (5)
C4_5—F8_51.340 (7)C4_17—F7_171.318 (5)
C4_5—F7_51.341 (7)C4_17—F9_171.333 (5)
O1_6—C1_61.347 (13)C4_17—F8_171.343 (5)
C1_6—C3_61.547 (12)O1_18—C1_181.351 (5)
C1_6—C4_61.548 (13)C1_18—C3_181.544 (6)
C1_6—C2_61.553 (13)C1_18—C4_181.555 (6)
C2_6—F1_61.329 (13)C1_18—C2_181.560 (6)
C2_6—F2_61.331 (14)C2_18—F2_181.324 (5)
C2_6—F3_61.331 (13)C2_18—F3_181.328 (5)
C3_6—F4_61.325 (13)C2_18—F1_181.333 (6)
C3_6—F5_61.329 (13)C3_18—F4_181.329 (6)
C3_6—F6_61.329 (13)C3_18—F5_181.342 (6)
C4_6—F8_61.323 (13)C3_18—F6_181.345 (6)
C4_6—F7_61.326 (13)C4_18—F9_181.321 (6)
C4_6—F9_61.327 (13)C4_18—F7_181.327 (6)
O1_7—C1_71.358 (5)C4_18—F8_181.333 (6)
C1_7—C4_71.541 (7)O1_19—C1_191.340 (14)
C1_7—C3_71.545 (6)C1_19—C2_191.543 (13)
C1_7—C2_71.562 (8)C1_19—C3_191.546 (13)
C2_7—F1_71.319 (7)C1_19—C4_191.548 (13)
C2_7—F3_71.333 (7)C2_19—F3_191.326 (14)
C2_7—F2_71.344 (7)C2_19—F2_191.328 (14)
C3_7—F5_71.311 (6)C2_19—F1_191.329 (14)
C3_7—F4_71.335 (7)C3_19—F5_191.323 (14)
C3_7—F6_71.342 (6)C3_19—F6_191.327 (14)
C4_7—F7_71.324 (7)C3_19—F4_191.331 (14)
C4_7—F8_71.332 (6)C4_19—F8_191.325 (14)
C4_7—F9_71.336 (7)C4_19—F7_191.327 (14)
O1_8—C1_81.351 (13)C4_19—F9_191.327 (14)
O1_2i—Ti1—O1_2180.0 (15)C3_8—C1_8—C2_8108.8 (12)
O1_1—Ti1—O1_1i180.0O1_8—C1_8—C4_8109.7 (12)
O1_1—Ti1—N5i92.4 (8)C3_8—C1_8—C4_8109.7 (12)
O1_1i—Ti1—N5i87.6 (8)C2_8—C1_8—C4_8108.4 (11)
O1_2i—Ti1—N589.2 (11)F1_8—C2_8—F3_8105.9 (15)
O1_2—Ti1—N590.8 (11)F1_8—C2_8—F2_8109.4 (17)
O1_1—Ti1—N587.6 (8)F3_8—C2_8—F2_8107.1 (16)
O1_1i—Ti1—N592.4 (8)F1_8—C2_8—C1_8112.0 (14)
N5i—Ti1—N5180.0F3_8—C2_8—C1_8111.9 (13)
O1_1—Ti1—N6i90.9 (8)F2_8—C2_8—C1_8110.3 (13)
O1_1i—Ti1—N6i89.1 (8)F6_8—C3_8—F4_8108.9 (17)
N5i—Ti1—N6i87.75 (14)F6_8—C3_8—F5_8107.0 (16)
N5—Ti1—N6i92.25 (14)F4_8—C3_8—F5_8104.3 (17)
O1_2i—Ti1—N688.1 (11)F6_8—C3_8—C1_8114.2 (14)
O1_2—Ti1—N691.9 (11)F4_8—C3_8—C1_8110.8 (13)
O1_1—Ti1—N689.1 (8)F5_8—C3_8—C1_8111.1 (13)
O1_1i—Ti1—N690.9 (8)F7_8—C4_8—F9_8110.7 (17)
N5i—Ti1—N692.25 (14)F7_8—C4_8—F8_8108.0 (16)
N5—Ti1—N687.75 (14)F9_8—C4_8—F8_8108.1 (17)
N6i—Ti1—N6180.0F7_8—C4_8—C1_8111.0 (14)
O1_13—Al1—O1_9114.1 (2)F9_8—C4_8—C1_8109.2 (15)
O1_13—Al1—O1_17109.84 (17)F8_8—C4_8—C1_8109.9 (13)
O1_9—Al1—O1_17110.8 (2)C1_9—O1_9—Al1151.0 (4)
O1_13—Al1—O1_14111.07 (17)O1_9—C1_9—C4_9112.6 (5)
O1_9—Al1—O1_14104.1 (2)O1_9—C1_9—C2_9108.6 (5)
O1_17—Al1—O1_14106.62 (16)C4_9—C1_9—C2_9109.5 (5)
O1_13—Al1—O1_1087.6 (4)O1_9—C1_9—C3_9106.9 (4)
O1_17—Al1—O1_10115.5 (4)C4_9—C1_9—C3_9110.1 (5)
O1_14—Al1—O1_10124.2 (5)C2_9—C1_9—C3_9109.1 (5)
C1—N1—Ti3170.9 (3)F1_9—C2_9—F2_9107.8 (6)
N1—C1—C2178.2 (4)F1_9—C2_9—F3_9107.5 (8)
O1_19—Ti2—O1_19ii180.0F2_9—C2_9—F3_9108.2 (7)
O1_18ii—Ti2—O1_18180.0F1_9—C2_9—C1_9109.8 (6)
O1_18ii—Ti2—N7ii89.26 (16)F2_9—C2_9—C1_9112.0 (6)
O1_18—Ti2—N7ii90.74 (16)F3_9—C2_9—C1_9111.4 (7)
O1_19—Ti2—N794.2 (17)F5_9—C3_9—F4_9106.3 (6)
O1_19ii—Ti2—N785.8 (17)F5_9—C3_9—F6_9107.8 (6)
O1_18ii—Ti2—N790.74 (16)F4_9—C3_9—F6_9107.9 (6)
O1_18—Ti2—N789.26 (16)F5_9—C3_9—C1_9111.2 (5)
N7ii—Ti2—N7180.00 (6)F4_9—C3_9—C1_9111.1 (6)
O1_18ii—Ti2—N8ii90.82 (16)F6_9—C3_9—C1_9112.3 (5)
O1_18—Ti2—N8ii89.18 (16)F7_9—C4_9—F8_9108.1 (6)
N7ii—Ti2—N8ii90.05 (12)F7_9—C4_9—F9_9107.3 (6)
N7—Ti2—N8ii89.95 (12)F8_9—C4_9—F9_9109.1 (6)
O1_19—Ti2—N887.0 (17)F7_9—C4_9—C1_9109.6 (6)
O1_19ii—Ti2—N893.0 (17)F8_9—C4_9—C1_9112.4 (6)
O1_18ii—Ti2—N889.18 (16)F9_9—C4_9—C1_9110.1 (5)
O1_18—Ti2—N890.82 (16)C1_10—O1_10—Al1153.2 (11)
N7ii—Ti2—N889.95 (12)O1_10—C1_10—C4_10108.4 (12)
N7—Ti2—N890.05 (12)O1_10—C1_10—C3_10111.6 (11)
N8ii—Ti2—N8180.0C4_10—C1_10—C3_10108.3 (11)
O1_6—Al2—O1_16117.7 (17)O1_10—C1_10—C2_10110.6 (11)
O1_11—Al2—O1_7115.3 (2)C4_10—C1_10—C2_10110.3 (11)
O1_11—Al2—O1_15107.4 (2)C3_10—C1_10—C2_10107.6 (10)
O1_7—Al2—O1_15106.50 (16)F2_10—C2_10—F3_10107.2 (15)
O1_11—Al2—O1_5107.8 (3)F2_10—C2_10—F1_10107.4 (14)
O1_7—Al2—O1_5107.3 (3)F3_10—C2_10—F1_10109.0 (15)
O1_15—Al2—O1_5112.7 (3)F2_10—C2_10—C1_10112.5 (14)
O1_6—Al2—O1_8109.7 (16)F3_10—C2_10—C1_10110.5 (13)
O1_16—Al2—O1_8103.5 (10)F1_10—C2_10—C1_10110.0 (12)
O1_6—Al2—O1_12102 (2)F4_10—C3_10—F5_10108.1 (16)
O1_16—Al2—O1_12120.9 (18)F4_10—C3_10—F6_10107.4 (13)
O1_8—Al2—O1_12101.9 (17)F5_10—C3_10—F6_10108.9 (14)
C3—N2—Ti3173.7 (3)F4_10—C3_10—C1_10110.3 (11)
C1—C2—H2A109.5F5_10—C3_10—C1_10109.9 (14)
C1—C2—H2B109.5F6_10—C3_10—C1_10112.0 (13)
H2A—C2—H2B109.5F8_10—C4_10—F9_10107.8 (14)
C1—C2—H2C109.5F8_10—C4_10—F7_10108.3 (19)
H2A—C2—H2C109.5F9_10—C4_10—F7_10106.5 (19)
H2B—C2—H2C109.5F8_10—C4_10—C1_10113.0 (14)
N4—C7—C8177.5 (5)F9_10—C4_10—C1_10111.6 (13)
C7—N4—Ti3166.4 (4)F7_10—C4_10—C1_10109.5 (18)
C3—C4—H4A109.5C1_11—O1_11—Al2150.2 (4)
C3—C4—H4B109.5O1_11—C1_11—C3_11109.5 (4)
H4A—C4—H4B109.5O1_11—C1_11—C4_11111.1 (4)
C3—C4—H4C109.5C3_11—C1_11—C4_11111.3 (4)
H4A—C4—H4C109.5O1_11—C1_11—C2_11107.9 (4)
H4B—C4—H4C109.5C3_11—C1_11—C2_11108.9 (4)
O1_20—Ti3—O1_4178.0 (6)C4_11—C1_11—C2_11108.0 (4)
O1_20—Ti3—O1_3178.0 (9)F3_11—C2_11—F1_11109.2 (4)
O1_20—Ti3—N388.96 (13)F3_11—C2_11—F2_11107.0 (4)
O1_4—Ti3—N391.1 (5)F1_11—C2_11—F2_11106.8 (4)
O1_3—Ti3—N393.0 (8)F3_11—C2_11—C1_11112.1 (4)
O1_20—Ti3—N291.27 (13)F1_11—C2_11—C1_11110.9 (4)
O1_4—Ti3—N290.7 (6)F2_11—C2_11—C1_11110.6 (4)
O1_3—Ti3—N288.4 (9)F6_11—C3_11—F5_11108.4 (4)
N3—Ti3—N291.98 (13)F6_11—C3_11—F4_11106.9 (4)
O1_20—Ti3—N492.24 (13)F5_11—C3_11—F4_11105.2 (4)
O1_4—Ti3—N485.8 (6)F6_11—C3_11—C1_11113.9 (4)
O1_3—Ti3—N488.1 (9)F5_11—C3_11—C1_11111.4 (4)
N3—Ti3—N487.70 (13)F4_11—C3_11—C1_11110.6 (4)
N2—Ti3—N4176.48 (13)F9_11—C4_11—F8_11108.7 (4)
O1_20—Ti3—N190.67 (13)F9_11—C4_11—F7_11107.9 (4)
O1_4—Ti3—N189.4 (5)F8_11—C4_11—F7_11106.6 (4)
O1_3—Ti3—N187.4 (8)F9_11—C4_11—C1_11112.4 (4)
N3—Ti3—N1178.32 (12)F8_11—C4_11—C1_11113.1 (4)
N2—Ti3—N186.39 (13)F7_11—C4_11—C1_11107.9 (4)
N4—Ti3—N193.95 (13)C1_12—O1_12—Al2144 (3)
C5—N3—Ti3168.2 (3)O1_12—C1_12—C4_12112 (2)
N2—C3—C4178.7 (5)O1_12—C1_12—C2_12111.3 (19)
C9—N5—Ti1169.2 (4)C4_12—C1_12—C2_12111.0 (14)
N3—C5—C6178.1 (4)O1_12—C1_12—C3_12112 (2)
C11—N6—Ti1175.2 (4)C4_12—C1_12—C3_12105.5 (13)
C5—C6—H6A109.5C2_12—C1_12—C3_12104.6 (14)
C5—C6—H6B109.5F1_12—C2_12—F3_12110.9 (19)
H6A—C6—H6B109.5F1_12—C2_12—F2_12112 (2)
C5—C6—H6C109.5F3_12—C2_12—F2_12106.5 (18)
H6A—C6—H6C109.5F1_12—C2_12—C1_12108.1 (17)
H6B—C6—H6C109.5F3_12—C2_12—C1_12109.1 (16)
C13—N7—Ti2174.3 (4)F2_12—C2_12—C1_12110.0 (16)
C15—N8—Ti2174.3 (3)F4_12—C3_12—F5_12110 (2)
C7—C8—H8A109.5F4_12—C3_12—F6_12108 (2)
C7—C8—H8B109.5F5_12—C3_12—F6_12112 (2)
H8A—C8—H8B109.5F4_12—C3_12—C1_12110.5 (19)
C7—C8—H8C109.5F5_12—C3_12—C1_12108.2 (18)
H8A—C8—H8C109.5F6_12—C3_12—C1_12108.3 (16)
H8B—C8—H8C109.5F9_12—C4_12—F8_12104.5 (19)
N5—C9—C10177.8 (5)F9_12—C4_12—F7_12117 (2)
C9—C10—H10A109.5F8_12—C4_12—F7_12106.3 (19)
C9—C10—H10B109.5F9_12—C4_12—C1_12112.2 (17)
H10A—C10—H10B109.5F8_12—C4_12—C1_12111.4 (19)
C9—C10—H10C109.5F7_12—C4_12—C1_12105.4 (15)
H10A—C10—H10C109.5C1_13—O1_13—Al1153.2 (3)
H10B—C10—H10C109.5O1_13—C1_13—C3_13110.7 (4)
N6—C11—C12179.1 (7)O1_13—C1_13—C4_13110.4 (3)
C11—C12—H12A109.5C3_13—C1_13—C4_13110.8 (4)
C11—C12—H12B109.5O1_13—C1_13—C2_13107.3 (4)
H12A—C12—H12B109.5C3_13—C1_13—C2_13108.4 (3)
C11—C12—H12C109.5C4_13—C1_13—C2_13109.3 (4)
H12A—C12—H12C109.5F1_13—C2_13—F3_13109.0 (5)
H12B—C12—H12C109.5F1_13—C2_13—F2_13107.7 (4)
N7—C13—C14179.3 (5)F3_13—C2_13—F2_13106.8 (4)
C13—C14—H14A109.5F1_13—C2_13—C1_13110.6 (4)
C13—C14—H14B109.5F3_13—C2_13—C1_13111.3 (4)
H14A—C14—H14B109.5F2_13—C2_13—C1_13111.3 (4)
C13—C14—H14C109.5F5_13—C3_13—F6_13107.5 (5)
H14A—C14—H14C109.5F5_13—C3_13—F4_13107.3 (6)
H14B—C14—H14C109.5F6_13—C3_13—F4_13109.8 (6)
N8—C15—C16179.5 (5)F5_13—C3_13—C1_13111.7 (5)
C15—C16—H16A109.5F6_13—C3_13—C1_13111.9 (5)
C15—C16—H16B109.5F4_13—C3_13—C1_13108.5 (4)
H16A—C16—H16B109.5F9_13—C4_13—F7_13106.1 (5)
C15—C16—H16C109.5F9_13—C4_13—F8_13107.2 (5)
H16A—C16—H16C109.5F7_13—C4_13—F8_13108.9 (5)
H16B—C16—H16C109.5F9_13—C4_13—C1_13110.7 (4)
C1_1—O1_1—Ti1179.4 (18)F7_13—C4_13—C1_13111.4 (5)
O1_1—C1_1—C4_1109.1 (12)F8_13—C4_13—C1_13112.3 (4)
O1_1—C1_1—C3_1110.6 (11)C1_20—O1_20—Ti3174.3 (3)
C4_1—C1_1—C3_1107.9 (7)O1_20—C1_20—C4_20109.3 (3)
O1_1—C1_1—C2_1110.0 (11)O1_20—C1_20—C2_20109.1 (3)
C4_1—C1_1—C2_1111.0 (9)C4_20—C1_20—C2_20110.1 (4)
C3_1—C1_1—C2_1108.2 (7)O1_20—C1_20—C3_20109.5 (3)
F1_1—C2_1—F3_1110.1 (11)C4_20—C1_20—C3_20109.4 (3)
F1_1—C2_1—F2_1108.9 (10)C2_20—C1_20—C3_20109.4 (3)
F3_1—C2_1—F2_1106.4 (11)F3_20—C2_20—F1_20108.2 (4)
F1_1—C2_1—C1_1108.6 (9)F3_20—C2_20—F2_20107.4 (4)
F3_1—C2_1—C1_1109.1 (8)F1_20—C2_20—F2_20107.1 (4)
F2_1—C2_1—C1_1113.6 (8)F3_20—C2_20—C1_20110.8 (4)
F5_1—C3_1—F6_1106.8 (9)F1_20—C2_20—C1_20111.1 (3)
F5_1—C3_1—F4_1109.0 (10)F2_20—C2_20—C1_20112.1 (4)
F6_1—C3_1—F4_1107.1 (8)F5_20—C3_20—F4_20107.5 (4)
F5_1—C3_1—C1_1111.2 (7)F5_20—C3_20—F6_20108.2 (4)
F6_1—C3_1—C1_1112.3 (8)F4_20—C3_20—F6_20106.6 (4)
F4_1—C3_1—C1_1110.2 (8)F5_20—C3_20—C1_20110.9 (4)
F9_1—C4_1—F7_1112.1 (13)F4_20—C3_20—C1_20110.7 (3)
F9_1—C4_1—F8_1107.0 (10)F6_20—C3_20—C1_20112.8 (4)
F7_1—C4_1—F8_198.0 (10)F7_20—C4_20—F8_20108.2 (4)
F9_1—C4_1—C1_1111.6 (9)F7_20—C4_20—F9_20106.9 (4)
F7_1—C4_1—C1_1110.0 (9)F8_20—C4_20—F9_20107.2 (4)
F8_1—C4_1—C1_1117.4 (9)F7_20—C4_20—C1_20111.4 (4)
C1_2—O1_2—Ti1177 (3)F8_20—C4_20—C1_20112.1 (4)
O1_2—C1_2—C4_2110.1 (15)F9_20—C4_20—C1_20110.7 (3)
O1_2—C1_2—C2_2108.4 (15)C1_14—O1_14—Al1147.6 (3)
C4_2—C1_2—C2_2110.7 (9)O1_14—C1_14—C3_14107.0 (4)
O1_2—C1_2—C3_2109.0 (15)O1_14—C1_14—C2_14110.6 (3)
C4_2—C1_2—C3_2111.8 (10)C3_14—C1_14—C2_14108.3 (4)
C2_2—C1_2—C3_2106.6 (9)O1_14—C1_14—C4_14111.7 (3)
F1_2—C2_2—F2_2116.3 (13)C3_14—C1_14—C4_14110.0 (3)
F1_2—C2_2—F3_2109.9 (13)C2_14—C1_14—C4_14109.3 (3)
F2_2—C2_2—F3_2102.3 (13)F2_14—C2_14—F3_14108.2 (4)
F1_2—C2_2—C1_2111.5 (10)F2_14—C2_14—F1_14107.5 (4)
F2_2—C2_2—C1_2107.6 (11)F3_14—C2_14—F1_14106.8 (4)
F3_2—C2_2—C1_2108.6 (10)F2_14—C2_14—C1_14113.1 (4)
F4_2—C3_2—F6_2114.5 (16)F3_14—C2_14—C1_14111.4 (4)
F4_2—C3_2—F5_2111.6 (14)F1_14—C2_14—C1_14109.7 (4)
F6_2—C3_2—F5_2107.5 (15)F4_14—C3_14—F5_14107.1 (4)
F4_2—C3_2—C1_2106.4 (11)F4_14—C3_14—F6_14106.7 (4)
F6_2—C3_2—C1_2108.2 (13)F5_14—C3_14—F6_14106.8 (4)
F5_2—C3_2—C1_2108.4 (10)F4_14—C3_14—C1_14112.7 (5)
F7_2—C4_2—F8_2107.9 (15)F5_14—C3_14—C1_14111.0 (4)
F7_2—C4_2—F9_2109.6 (14)F6_14—C3_14—C1_14112.2 (4)
F8_2—C4_2—F9_2113.7 (15)F9_14—C4_14—F7_14107.5 (4)
F7_2—C4_2—C1_2109.5 (11)F9_14—C4_14—F8_14107.5 (4)
F8_2—C4_2—C1_2109.6 (12)F7_14—C4_14—F8_14107.5 (4)
F9_2—C4_2—C1_2106.6 (10)F9_14—C4_14—C1_14110.2 (3)
C1_3—O1_3—Ti3169 (2)F7_14—C4_14—C1_14110.7 (4)
O1_3—C1_3—C3_3110.1 (13)F8_14—C4_14—C1_14113.2 (4)
O1_3—C1_3—C2_3111.5 (14)C1_15—O1_15—Al2147.7 (3)
C3_3—C1_3—C2_3108.9 (9)O1_15—C1_15—C4_15110.8 (3)
O1_3—C1_3—C4_3107.4 (13)O1_15—C1_15—C3_15106.8 (4)
C3_3—C1_3—C4_3111.4 (10)C4_15—C1_15—C3_15110.2 (4)
C2_3—C1_3—C4_3107.5 (9)O1_15—C1_15—C2_15110.4 (4)
F3_3—C2_3—F1_3105.8 (11)C4_15—C1_15—C2_15110.0 (4)
F3_3—C2_3—F2_3107.1 (14)C3_15—C1_15—C2_15108.6 (4)
F1_3—C2_3—F2_3108.0 (14)F1_15—C2_15—F3_15107.2 (4)
F3_3—C2_3—C1_3111.9 (10)F1_15—C2_15—F2_15107.3 (4)
F1_3—C2_3—C1_3110.7 (9)F3_15—C2_15—F2_15107.5 (4)
F2_3—C2_3—C1_3112.9 (13)F1_15—C2_15—C1_15111.3 (4)
F5_3—C3_3—F4_3110.2 (14)F3_15—C2_15—C1_15110.9 (4)
F5_3—C3_3—F6_3106.4 (15)F2_15—C2_15—C1_15112.4 (4)
F4_3—C3_3—F6_3108.9 (16)F4_15—C3_15—F6_15108.1 (4)
F5_3—C3_3—C1_3110.8 (10)F4_15—C3_15—F5_15107.4 (4)
F4_3—C3_3—C1_3109.6 (11)F6_15—C3_15—F5_15107.2 (4)
F6_3—C3_3—C1_3110.8 (15)F4_15—C3_15—C1_15111.2 (4)
F7_3—C4_3—F8_3110.1 (15)F6_15—C3_15—C1_15112.4 (4)
F7_3—C4_3—F9_3105.9 (13)F5_15—C3_15—C1_15110.3 (4)
F8_3—C4_3—F9_3106.9 (13)F7_15—C4_15—F9_15107.4 (5)
F7_3—C4_3—C1_3108.7 (11)F7_15—C4_15—F8_15108.1 (4)
F8_3—C4_3—C1_3114.1 (12)F9_15—C4_15—F8_15107.5 (4)
F9_3—C4_3—C1_3110.7 (10)F7_15—C4_15—C1_15111.4 (4)
C1_4—O1_4—Ti3170.7 (12)F9_15—C4_15—C1_15110.2 (4)
O1_4—C1_4—C4_4108.5 (9)F8_15—C4_15—C1_15112.0 (4)
O1_4—C1_4—C3_4109.6 (10)C1_16—O1_16—Al2147.2 (19)
C4_4—C1_4—C3_4110.8 (7)O1_16—C1_16—C2_16109.7 (14)
O1_4—C1_4—C2_4109.7 (10)O1_16—C1_16—C4_16109.5 (14)
C4_4—C1_4—C2_4110.1 (7)C2_16—C1_16—C4_16109.8 (12)
C3_4—C1_4—C2_4108.2 (7)O1_16—C1_16—C3_16109.0 (14)
F3_4—C2_4—F1_4108.9 (9)C2_16—C1_16—C3_16109.2 (12)
F3_4—C2_4—F2_4112.1 (11)C4_16—C1_16—C3_16109.5 (12)
F1_4—C2_4—F2_4107.1 (11)F1_16—C2_16—F2_16107.1 (18)
F3_4—C2_4—C1_4110.8 (8)F1_16—C2_16—F3_16109 (2)
F1_4—C2_4—C1_4109.0 (8)F2_16—C2_16—F3_16106.9 (19)
F2_4—C2_4—C1_4108.9 (10)F1_16—C2_16—C1_16111.9 (15)
F5_4—C3_4—F6_4107.6 (10)F2_16—C2_16—C1_16111.1 (15)
F5_4—C3_4—F4_4107.3 (9)F3_16—C2_16—C1_16110.8 (19)
F6_4—C3_4—F4_4108.2 (10)F6_16—C3_16—F5_16107.1 (17)
F5_4—C3_4—C1_4110.5 (8)F6_16—C3_16—F4_16107.1 (17)
F6_4—C3_4—C1_4113.2 (10)F5_16—C3_16—F4_16108.6 (16)
F4_4—C3_4—C1_4110.0 (7)F6_16—C3_16—C1_16113.6 (15)
F9_4—C4_4—F7_4109.6 (11)F5_16—C3_16—C1_16110.4 (14)
F9_4—C4_4—F8_4106.3 (11)F4_16—C3_16—C1_16109.8 (14)
F7_4—C4_4—F8_4106.8 (11)F9_16—C4_16—F7_16107.3 (17)
F9_4—C4_4—C1_4110.7 (8)F9_16—C4_16—F8_16106.5 (17)
F7_4—C4_4—C1_4110.9 (9)F7_16—C4_16—F8_16109.3 (17)
F8_4—C4_4—C1_4112.3 (11)F9_16—C4_16—C1_16110.8 (14)
C1_5—O1_5—Al2147.3 (6)F7_16—C4_16—C1_16109.6 (14)
O1_5—C1_5—C3_5111.1 (5)F8_16—C4_16—C1_16113.0 (14)
O1_5—C1_5—C4_5107.8 (5)C1_17—O1_17—Al1147.8 (3)
C3_5—C1_5—C4_5109.8 (4)O1_17—C1_17—C2_17112.0 (4)
O1_5—C1_5—C2_5111.1 (5)O1_17—C1_17—C4_17109.6 (3)
C3_5—C1_5—C2_5108.3 (4)C2_17—C1_17—C4_17108.7 (3)
C4_5—C1_5—C2_5108.8 (4)O1_17—C1_17—C3_17107.8 (3)
F3_5—C2_5—F1_5106.9 (5)C2_17—C1_17—C3_17109.3 (3)
F3_5—C2_5—F2_5107.5 (5)C4_17—C1_17—C3_17109.4 (4)
F1_5—C2_5—F2_5107.6 (5)F1_17—C2_17—F2_17107.7 (4)
F3_5—C2_5—C1_5110.5 (5)F1_17—C2_17—F3_17107.0 (4)
F1_5—C2_5—C1_5111.1 (5)F2_17—C2_17—F3_17107.5 (3)
F2_5—C2_5—C1_5113.0 (5)F1_17—C2_17—C1_17110.7 (3)
F4_5—C3_5—F5_5107.7 (5)F2_17—C2_17—C1_17113.1 (4)
F4_5—C3_5—F6_5106.6 (4)F3_17—C2_17—C1_17110.6 (4)
F5_5—C3_5—F6_5106.6 (4)F5_17—C3_17—F4_17107.5 (4)
F4_5—C3_5—C1_5111.0 (4)F5_17—C3_17—F6_17107.8 (4)
F5_5—C3_5—C1_5111.6 (4)F4_17—C3_17—F6_17107.0 (4)
F6_5—C3_5—C1_5113.0 (4)F5_17—C3_17—C1_17111.3 (4)
F9_5—C4_5—F8_5107.7 (5)F4_17—C3_17—C1_17110.4 (4)
F9_5—C4_5—F7_5106.5 (5)F6_17—C3_17—C1_17112.6 (3)
F8_5—C4_5—F7_5107.1 (5)F7_17—C4_17—F9_17106.8 (4)
F9_5—C4_5—C1_5111.9 (4)F7_17—C4_17—F8_17107.2 (4)
F8_5—C4_5—C1_5112.8 (5)F9_17—C4_17—F8_17106.6 (4)
F7_5—C4_5—C1_5110.4 (5)F7_17—C4_17—C1_17112.1 (4)
C1_6—O1_6—Al2154 (3)F9_17—C4_17—C1_17111.6 (4)
O1_6—C1_6—C3_6111.2 (18)F8_17—C4_17—C1_17112.2 (4)
O1_6—C1_6—C4_6110.1 (18)C1_18—O1_18—Ti2175.1 (3)
C3_6—C1_6—C4_6108.8 (12)O1_18—C1_18—C3_18109.8 (4)
O1_6—C1_6—C2_6109.0 (18)O1_18—C1_18—C4_18109.3 (4)
C3_6—C1_6—C2_6107.7 (11)C3_18—C1_18—C4_18110.5 (4)
C4_6—C1_6—C2_6110.0 (12)O1_18—C1_18—C2_18109.2 (3)
F1_6—C2_6—F2_6103.7 (16)C3_18—C1_18—C2_18109.0 (4)
F1_6—C2_6—F3_6109.0 (16)C4_18—C1_18—C2_18109.0 (4)
F2_6—C2_6—F3_6111.7 (17)F2_18—C2_18—F3_18108.3 (4)
F1_6—C2_6—C1_6109.0 (13)F2_18—C2_18—F1_18107.5 (4)
F2_6—C2_6—C1_6112.6 (15)F3_18—C2_18—F1_18106.8 (4)
F3_6—C2_6—C1_6110.6 (13)F2_18—C2_18—C1_18113.4 (4)
F4_6—C3_6—F5_6105.4 (15)F3_18—C2_18—C1_18110.3 (4)
F4_6—C3_6—F6_6107.9 (15)F1_18—C2_18—C1_18110.3 (4)
F5_6—C3_6—F6_6111.1 (17)F4_18—C3_18—F5_18107.4 (4)
F4_6—C3_6—C1_6111.4 (13)F4_18—C3_18—F6_18107.3 (4)
F5_6—C3_6—C1_6109.9 (15)F5_18—C3_18—F6_18107.3 (5)
F6_6—C3_6—C1_6110.9 (14)F4_18—C3_18—C1_18111.1 (4)
F8_6—C4_6—F7_6109.1 (16)F5_18—C3_18—C1_18111.0 (4)
F8_6—C4_6—F9_6104.8 (16)F6_18—C3_18—C1_18112.5 (4)
F7_6—C4_6—F9_6110.8 (18)F9_18—C4_18—F7_18108.8 (5)
F8_6—C4_6—C1_6111.6 (14)F9_18—C4_18—F8_18108.0 (4)
F7_6—C4_6—C1_6110.5 (13)F7_18—C4_18—F8_18108.3 (4)
F9_6—C4_6—C1_6109.9 (14)F9_18—C4_18—C1_18110.7 (4)
C1_7—O1_7—Al2146.7 (3)F7_18—C4_18—C1_18109.0 (4)
O1_7—C1_7—C4_7108.8 (4)F8_18—C4_18—C1_18112.0 (4)
O1_7—C1_7—C3_7111.2 (4)C1_19—O1_19—Ti2172 (4)
C4_7—C1_7—C3_7110.2 (4)O1_19—C1_19—C2_19109.4 (19)
O1_7—C1_7—C2_7111.0 (4)O1_19—C1_19—C3_19109.1 (19)
C4_7—C1_7—C2_7108.6 (5)C2_19—C1_19—C3_19110.5 (15)
C3_7—C1_7—C2_7107.0 (4)O1_19—C1_19—C4_19107.5 (18)
F1_7—C2_7—F3_7106.8 (6)C2_19—C1_19—C4_19110.5 (15)
F1_7—C2_7—F2_7107.0 (5)C3_19—C1_19—C4_19109.8 (15)
F3_7—C2_7—F2_7107.6 (5)F3_19—C2_19—F2_19109 (2)
F1_7—C2_7—C1_7110.8 (5)F3_19—C2_19—F1_19108 (2)
F3_7—C2_7—C1_7111.8 (5)F2_19—C2_19—F1_19107 (2)
F2_7—C2_7—C1_7112.6 (5)F3_19—C2_19—C1_19111.5 (19)
F5_7—C3_7—F4_7106.5 (5)F2_19—C2_19—C1_19111.5 (17)
F5_7—C3_7—F6_7108.5 (4)F1_19—C2_19—C1_19110.1 (18)
F4_7—C3_7—F6_7107.0 (5)F5_19—C3_19—F6_19107 (2)
F5_7—C3_7—C1_7111.3 (4)F5_19—C3_19—F4_19110 (2)
F4_7—C3_7—C1_7110.4 (5)F6_19—C3_19—F4_19108 (2)
F6_7—C3_7—C1_7112.8 (4)F5_19—C3_19—C1_19111.2 (18)
F7_7—C4_7—F8_7107.1 (5)F6_19—C3_19—C1_19111.7 (18)
F7_7—C4_7—F9_7107.5 (4)F4_19—C3_19—C1_19108.6 (18)
F8_7—C4_7—F9_7108.0 (5)F8_19—C4_19—F7_19108 (2)
F7_7—C4_7—C1_7110.0 (4)F8_19—C4_19—F9_19109 (2)
F8_7—C4_7—C1_7113.4 (4)F7_19—C4_19—F9_19109 (2)
F9_7—C4_7—C1_7110.6 (5)F8_19—C4_19—C1_19111.7 (18)
C1_8—O1_8—Al2151.2 (15)F7_19—C4_19—C1_19109.8 (17)
O1_8—C1_8—C3_8110.7 (13)F9_19—C4_19—C1_19110.2 (19)
O1_8—C1_8—C2_8109.4 (13)
O1_1—C1_1—C2_1—F1_1−69.9 (15)O1_15—Al2—O1_11—C1_1137.9 (8)
C4_1—C1_1—C2_1—F1_151.0 (12)O1_5—Al2—O1_11—C1_11159.6 (7)
C3_1—C1_1—C2_1—F1_1169.1 (10)Al2—O1_11—C1_11—C3_11−91.1 (8)
O1_1—C1_1—C2_1—F3_150.2 (15)Al2—O1_11—C1_11—C4_1132.2 (9)
C4_1—C1_1—C2_1—F3_1171.1 (9)Al2—O1_11—C1_11—C2_11150.4 (6)
C3_1—C1_1—C2_1—F3_1−70.8 (11)O1_11—C1_11—C2_11—F3_1142.3 (5)
O1_1—C1_1—C2_1—F2_1168.7 (14)C3_11—C1_11—C2_11—F3_11−76.5 (5)
C4_1—C1_1—C2_1—F2_1−70.4 (12)C4_11—C1_11—C2_11—F3_11162.4 (4)
C3_1—C1_1—C2_1—F2_147.7 (12)O1_11—C1_11—C2_11—F1_11−80.0 (5)
O1_1—C1_1—C3_1—F5_1−72.5 (14)C3_11—C1_11—C2_11—F1_11161.2 (4)
C4_1—C1_1—C3_1—F5_1168.3 (9)C4_11—C1_11—C2_11—F1_1140.1 (5)
C2_1—C1_1—C3_1—F5_148.2 (11)O1_11—C1_11—C2_11—F2_11161.7 (4)
O1_1—C1_1—C3_1—F6_1167.9 (13)C3_11—C1_11—C2_11—F2_1142.9 (5)
C4_1—C1_1—C3_1—F6_148.6 (10)C4_11—C1_11—C2_11—F2_11−78.1 (5)
C2_1—C1_1—C3_1—F6_1−71.5 (10)O1_11—C1_11—C3_11—F6_11165.0 (4)
O1_1—C1_1—C3_1—F4_148.6 (15)C4_11—C1_11—C3_11—F6_1141.9 (5)
C4_1—C1_1—C3_1—F4_1−70.7 (11)C2_11—C1_11—C3_11—F6_11−77.1 (5)
C2_1—C1_1—C3_1—F4_1169.2 (9)O1_11—C1_11—C3_11—F5_11−72.0 (5)
O1_1—C1_1—C4_1—F9_145.4 (17)C4_11—C1_11—C3_11—F5_11164.9 (4)
C3_1—C1_1—C4_1—F9_1165.6 (12)C2_11—C1_11—C3_11—F5_1145.9 (5)
C2_1—C1_1—C4_1—F9_1−76.0 (14)O1_11—C1_11—C3_11—F4_1144.7 (5)
O1_1—C1_1—C4_1—F7_1−79.7 (15)C4_11—C1_11—C3_11—F4_11−78.5 (5)
C3_1—C1_1—C4_1—F7_140.5 (12)C2_11—C1_11—C3_11—F4_11162.5 (4)
C2_1—C1_1—C4_1—F7_1158.9 (10)O1_11—C1_11—C4_11—F9_1139.2 (6)
O1_1—C1_1—C4_1—F8_1169.4 (14)C3_11—C1_11—C4_11—F9_11161.5 (4)
C3_1—C1_1—C4_1—F8_1−70.4 (12)C2_11—C1_11—C4_11—F9_11−79.0 (5)
C2_1—C1_1—C4_1—F8_148.0 (13)O1_11—C1_11—C4_11—F8_11162.7 (4)
O1_2—C1_2—C2_2—F1_2−64 (2)C3_11—C1_11—C4_11—F8_11−75.0 (5)
C4_2—C1_2—C2_2—F1_257.2 (16)C2_11—C1_11—C4_11—F8_1144.5 (5)
C3_2—C1_2—C2_2—F1_2179.0 (13)O1_11—C1_11—C4_11—F7_11−79.6 (5)
O1_2—C1_2—C2_2—F2_2167.6 (18)C3_11—C1_11—C4_11—F7_1142.7 (5)
C4_2—C1_2—C2_2—F2_2−71.5 (14)C2_11—C1_11—C4_11—F7_11162.2 (4)
C3_2—C1_2—C2_2—F2_250.4 (14)O1_6—Al2—O1_12—C1_12−174 (5)
O1_2—C1_2—C2_2—F3_257.6 (19)O1_16—Al2—O1_12—C1_1253 (6)
C4_2—C1_2—C2_2—F3_2178.5 (13)O1_8—Al2—O1_12—C1_12−61 (6)
C3_2—C1_2—C2_2—F3_2−59.7 (14)Al2—O1_12—C1_12—C4_12−44 (6)
O1_2—C1_2—C3_2—F4_265.3 (19)Al2—O1_12—C1_12—C2_1281 (6)
C4_2—C1_2—C3_2—F4_2−56.7 (15)Al2—O1_12—C1_12—C3_12−163 (5)
C2_2—C1_2—C3_2—F4_2−177.8 (13)O1_12—C1_12—C2_12—F1_12−95 (3)
O1_2—C1_2—C3_2—F6_2−171 (2)C4_12—C1_12—C2_12—F1_1231 (2)
C4_2—C1_2—C3_2—F6_266.8 (17)C3_12—C1_12—C2_12—F1_12144 (2)
C2_2—C1_2—C3_2—F6_2−54.3 (17)O1_12—C1_12—C2_12—F3_1225 (3)
O1_2—C1_2—C3_2—F5_2−55 (2)C4_12—C1_12—C2_12—F3_12151 (2)
C4_2—C1_2—C3_2—F5_2−176.9 (12)C3_12—C1_12—C2_12—F3_12−95 (2)
C2_2—C1_2—C3_2—F5_262.0 (14)O1_12—C1_12—C2_12—F2_12142 (3)
O1_2—C1_2—C4_2—F7_2−56 (2)C4_12—C1_12—C2_12—F2_12−92 (2)
C2_2—C1_2—C4_2—F7_2−175.4 (13)C3_12—C1_12—C2_12—F2_1221 (2)
C3_2—C1_2—C4_2—F7_265.9 (15)O1_12—C1_12—C3_12—F4_1238 (3)
O1_2—C1_2—C4_2—F8_2−174 (2)C4_12—C1_12—C3_12—F4_12−84 (3)
C2_2—C1_2—C4_2—F8_266.4 (17)C2_12—C1_12—C3_12—F4_12159 (3)
C3_2—C1_2—C4_2—F8_2−52.3 (17)O1_12—C1_12—C3_12—F5_12−82 (3)
O1_2—C1_2—C4_2—F9_263 (2)C4_12—C1_12—C3_12—F5_12156 (3)
C2_2—C1_2—C4_2—F9_2−57.0 (14)C2_12—C1_12—C3_12—F5_1239 (3)
C3_2—C1_2—C4_2—F9_2−175.7 (12)O1_12—C1_12—C3_12—F6_12156 (3)
N3—Ti3—O1_3—C1_3−144 (10)C4_12—C1_12—C3_12—F6_1234 (3)
N2—Ti3—O1_3—C1_3124 (10)C2_12—C1_12—C3_12—F6_12−83 (2)
N4—Ti3—O1_3—C1_3−56 (10)O1_12—C1_12—C4_12—F9_1244 (3)
N1—Ti3—O1_3—C1_338 (10)C2_12—C1_12—C4_12—F9_12−81 (3)
Ti3—O1_3—C1_3—C3_3119 (10)C3_12—C1_12—C4_12—F9_12166 (3)
Ti3—O1_3—C1_3—C2_3−2 (11)O1_12—C1_12—C4_12—F8_12161 (3)
Ti3—O1_3—C1_3—C4_3−119 (10)C2_12—C1_12—C4_12—F8_1236 (2)
O1_3—C1_3—C2_3—F3_346.0 (17)C3_12—C1_12—C4_12—F8_12−77 (2)
C3_3—C1_3—C2_3—F3_3−75.7 (14)O1_12—C1_12—C4_12—F7_12−84 (3)
C4_3—C1_3—C2_3—F3_3163.5 (12)C2_12—C1_12—C4_12—F7_12151 (2)
O1_3—C1_3—C2_3—F1_3−71.8 (16)C3_12—C1_12—C4_12—F7_1238 (2)
C3_3—C1_3—C2_3—F1_3166.5 (11)O1_9—Al1—O1_13—C1_13−134.5 (7)
C4_3—C1_3—C2_3—F1_345.6 (13)O1_17—Al1—O1_13—C1_13−9.4 (8)
O1_3—C1_3—C2_3—F2_3166.9 (18)O1_14—Al1—O1_13—C1_13108.3 (7)
C3_3—C1_3—C2_3—F2_345.2 (17)O1_10—Al1—O1_13—C1_13−125.7 (9)
C4_3—C1_3—C2_3—F2_3−75.6 (17)Al1—O1_13—C1_13—C3_13−89.2 (8)
O1_3—C1_3—C3_3—F5_3−76.1 (17)Al1—O1_13—C1_13—C4_1333.9 (9)
C2_3—C1_3—C3_3—F5_346.4 (14)Al1—O1_13—C1_13—C2_13152.8 (7)
C4_3—C1_3—C3_3—F5_3164.8 (11)O1_13—C1_13—C2_13—F1_13−76.5 (5)
O1_3—C1_3—C3_3—F4_345.8 (19)C3_13—C1_13—C2_13—F1_13164.0 (5)
C2_3—C1_3—C3_3—F4_3168.3 (14)C4_13—C1_13—C2_13—F1_1343.2 (6)
C4_3—C1_3—C3_3—F4_3−73.3 (16)O1_13—C1_13—C2_13—F3_1344.9 (5)
O1_3—C1_3—C3_3—F6_3166.0 (19)C3_13—C1_13—C2_13—F3_13−74.6 (5)
C2_3—C1_3—C3_3—F6_3−71.5 (17)C4_13—C1_13—C2_13—F3_13164.6 (4)
C4_3—C1_3—C3_3—F6_347.0 (18)O1_13—C1_13—C2_13—F2_13163.8 (4)
O1_3—C1_3—C4_3—F7_3−72.7 (17)C3_13—C1_13—C2_13—F2_1344.3 (5)
C3_3—C1_3—C4_3—F7_347.9 (15)C4_13—C1_13—C2_13—F2_13−76.5 (5)
C2_3—C1_3—C4_3—F7_3167.2 (12)O1_13—C1_13—C3_13—F5_13−75.6 (5)
O1_3—C1_3—C4_3—F8_3163.9 (18)C4_13—C1_13—C3_13—F5_13161.6 (4)
C3_3—C1_3—C4_3—F8_3−75.5 (17)C2_13—C1_13—C3_13—F5_1341.8 (6)
C2_3—C1_3—C4_3—F8_343.9 (17)O1_13—C1_13—C3_13—F6_13163.8 (4)
O1_3—C1_3—C4_3—F9_343.3 (17)C4_13—C1_13—C3_13—F6_1341.0 (6)
C3_3—C1_3—C4_3—F9_3163.9 (12)C2_13—C1_13—C3_13—F6_13−78.9 (5)
C2_3—C1_3—C4_3—F9_3−76.8 (13)O1_13—C1_13—C3_13—F4_1342.5 (7)
O1_4—C1_4—C2_4—F3_470.3 (12)C4_13—C1_13—C3_13—F4_13−80.3 (6)
C4_4—C1_4—C2_4—F3_4−170.4 (9)C2_13—C1_13—C3_13—F4_13159.8 (5)
C3_4—C1_4—C2_4—F3_4−49.2 (10)O1_13—C1_13—C4_13—F9_1338.0 (6)
O1_4—C1_4—C2_4—F1_4−49.5 (12)C3_13—C1_13—C4_13—F9_13160.9 (4)
C4_4—C1_4—C2_4—F1_469.8 (10)C2_13—C1_13—C4_13—F9_13−79.7 (5)
C3_4—C1_4—C2_4—F1_4−169.0 (9)O1_13—C1_13—C4_13—F7_13−79.8 (5)
O1_4—C1_4—C2_4—F2_4−166.0 (12)C3_13—C1_13—C4_13—F7_1343.2 (5)
C4_4—C1_4—C2_4—F2_4−46.7 (13)C2_13—C1_13—C4_13—F7_13162.5 (4)
C3_4—C1_4—C2_4—F2_474.5 (12)O1_13—C1_13—C4_13—F8_13157.8 (5)
O1_4—C1_4—C3_4—F5_4−44.1 (13)C3_13—C1_13—C4_13—F8_13−79.3 (6)
C4_4—C1_4—C3_4—F5_4−163.8 (9)C2_13—C1_13—C4_13—F8_1340.0 (7)
C2_4—C1_4—C3_4—F5_475.5 (10)O1_20—C1_20—C2_20—F3_2045.2 (4)
O1_4—C1_4—C3_4—F6_4−164.8 (12)C4_20—C1_20—C2_20—F3_20165.1 (3)
C4_4—C1_4—C3_4—F6_475.5 (12)C3_20—C1_20—C2_20—F3_20−74.6 (4)
C2_4—C1_4—C3_4—F6_4−45.2 (12)O1_20—C1_20—C2_20—F1_20−75.1 (4)
O1_4—C1_4—C3_4—F4_474.1 (12)C4_20—C1_20—C2_20—F1_2044.8 (5)
C4_4—C1_4—C3_4—F4_4−45.6 (10)C3_20—C1_20—C2_20—F1_20165.1 (4)
C2_4—C1_4—C3_4—F4_4−166.3 (8)O1_20—C1_20—C2_20—F2_20165.1 (3)
O1_4—C1_4—C4_4—F9_477.9 (12)C4_20—C1_20—C2_20—F2_20−74.9 (4)
C3_4—C1_4—C4_4—F9_4−161.8 (9)C3_20—C1_20—C2_20—F2_2045.4 (5)
C2_4—C1_4—C4_4—F9_4−42.1 (11)O1_20—C1_20—C3_20—F5_20−70.6 (4)
O1_4—C1_4—C4_4—F7_4−44.0 (13)C4_20—C1_20—C3_20—F5_20169.7 (4)
C3_4—C1_4—C4_4—F7_476.3 (11)C2_20—C1_20—C3_20—F5_2048.9 (4)
C2_4—C1_4—C4_4—F7_4−164.1 (9)O1_20—C1_20—C3_20—F4_2048.6 (5)
O1_4—C1_4—C4_4—F8_4−163.4 (14)C4_20—C1_20—C3_20—F4_20−71.2 (4)
C3_4—C1_4—C4_4—F8_4−43.1 (14)C2_20—C1_20—C3_20—F4_20168.1 (4)
C2_4—C1_4—C4_4—F8_476.5 (13)O1_20—C1_20—C3_20—F6_20167.9 (4)
O1_11—Al2—O1_5—C1_5−40.6 (12)C4_20—C1_20—C3_20—F6_2048.1 (5)
O1_7—Al2—O1_5—C1_5−165.3 (10)C2_20—C1_20—C3_20—F6_20−72.6 (5)
O1_15—Al2—O1_5—C1_577.8 (11)O1_20—C1_20—C4_20—F7_20−71.2 (4)
Al2—O1_5—C1_5—C3_575.0 (12)C2_20—C1_20—C4_20—F7_20169.0 (3)
Al2—O1_5—C1_5—C4_5−164.7 (10)C3_20—C1_20—C4_20—F7_2048.6 (5)
Al2—O1_5—C1_5—C2_5−45.6 (12)O1_20—C1_20—C4_20—F8_20167.4 (4)
O1_5—C1_5—C2_5—F3_543.2 (7)C2_20—C1_20—C4_20—F8_2047.5 (5)
C3_5—C1_5—C2_5—F3_5−79.0 (6)C3_20—C1_20—C4_20—F8_20−72.8 (5)
C4_5—C1_5—C2_5—F3_5161.7 (5)O1_20—C1_20—C4_20—F9_2047.6 (5)
O1_5—C1_5—C2_5—F1_5−75.3 (6)C2_20—C1_20—C4_20—F9_20−72.2 (5)
C3_5—C1_5—C2_5—F1_5162.5 (4)C3_20—C1_20—C4_20—F9_20167.5 (4)
C4_5—C1_5—C2_5—F1_543.2 (6)O1_13—Al1—O1_14—C1_1461.6 (6)
O1_5—C1_5—C2_5—F2_5163.7 (6)O1_9—Al1—O1_14—C1_14−61.6 (6)
C3_5—C1_5—C2_5—F2_541.5 (6)O1_17—Al1—O1_14—C1_14−178.8 (6)
C4_5—C1_5—C2_5—F2_5−77.8 (6)O1_10—Al1—O1_14—C1_14−40.4 (8)
O1_5—C1_5—C3_5—F4_541.1 (6)Al1—O1_14—C1_14—C3_14−150.1 (5)
C4_5—C1_5—C3_5—F4_5−78.0 (6)Al1—O1_14—C1_14—C2_1492.2 (6)
C2_5—C1_5—C3_5—F4_5163.4 (5)Al1—O1_14—C1_14—C4_14−29.7 (7)
O1_5—C1_5—C3_5—F5_5−79.0 (6)O1_14—C1_14—C2_14—F2_14159.8 (4)
C4_5—C1_5—C3_5—F5_5161.9 (5)C3_14—C1_14—C2_14—F2_1442.9 (5)
C2_5—C1_5—C3_5—F5_543.3 (6)C4_14—C1_14—C2_14—F2_14−76.9 (5)
O1_5—C1_5—C3_5—F6_5160.8 (5)O1_14—C1_14—C2_14—F3_1437.7 (5)
C4_5—C1_5—C3_5—F6_541.7 (6)C3_14—C1_14—C2_14—F3_14−79.2 (4)
C2_5—C1_5—C3_5—F6_5−76.9 (6)C4_14—C1_14—C2_14—F3_14161.1 (4)
O1_5—C1_5—C4_5—F9_542.6 (7)O1_14—C1_14—C2_14—F1_14−80.2 (5)
C3_5—C1_5—C4_5—F9_5163.7 (5)C3_14—C1_14—C2_14—F1_14162.9 (4)
C2_5—C1_5—C4_5—F9_5−78.0 (6)C4_14—C1_14—C2_14—F1_1443.1 (5)
O1_5—C1_5—C4_5—F8_5164.2 (5)O1_14—C1_14—C3_14—F4_1445.2 (5)
C3_5—C1_5—C4_5—F8_5−74.7 (6)C2_14—C1_14—C3_14—F4_14164.4 (4)
C2_5—C1_5—C4_5—F8_543.6 (6)C4_14—C1_14—C3_14—F4_14−76.3 (5)
O1_5—C1_5—C4_5—F7_5−75.9 (6)O1_14—C1_14—C3_14—F5_14−74.9 (5)
C3_5—C1_5—C4_5—F7_545.2 (6)C2_14—C1_14—C3_14—F5_1444.3 (5)
C2_5—C1_5—C4_5—F7_5163.5 (5)C4_14—C1_14—C3_14—F5_14163.7 (4)
O1_16—Al2—O1_6—C1_6134 (7)O1_14—C1_14—C3_14—F6_14165.7 (4)
O1_8—Al2—O1_6—C1_6−108 (7)C2_14—C1_14—C3_14—F6_14−75.1 (5)
O1_12—Al2—O1_6—C1_6−1 (8)C4_14—C1_14—C3_14—F6_1444.3 (5)
Al2—O1_6—C1_6—C3_6−52 (8)O1_14—C1_14—C4_14—F9_1444.9 (5)
Al2—O1_6—C1_6—C4_668 (7)C3_14—C1_14—C4_14—F9_14163.5 (4)
Al2—O1_6—C1_6—C2_6−171 (7)C2_14—C1_14—C4_14—F9_14−77.8 (4)
O1_6—C1_6—C2_6—F1_6−45 (2)O1_14—C1_14—C4_14—F7_14−73.9 (5)
C3_6—C1_6—C2_6—F1_6−165.7 (15)C3_14—C1_14—C4_14—F7_1444.7 (5)
C4_6—C1_6—C2_6—F1_675.9 (17)C2_14—C1_14—C4_14—F7_14163.5 (4)
O1_6—C1_6—C2_6—F2_6−159 (2)O1_14—C1_14—C4_14—F8_14165.3 (4)
C3_6—C1_6—C2_6—F2_679.8 (18)C3_14—C1_14—C4_14—F8_14−76.1 (5)
C4_6—C1_6—C2_6—F2_6−38.6 (19)C2_14—C1_14—C4_14—F8_1442.6 (5)
O1_6—C1_6—C2_6—F3_675 (2)O1_11—Al2—O1_15—C1_15−158.2 (6)
C3_6—C1_6—C2_6—F3_6−45.9 (17)O1_7—Al2—O1_15—C1_15−34.2 (6)
C4_6—C1_6—C2_6—F3_6−164.3 (15)O1_5—Al2—O1_15—C1_1583.2 (7)
O1_6—C1_6—C3_6—F4_676 (2)Al2—O1_15—C1_15—C4_15−64.5 (7)
C4_6—C1_6—C3_6—F4_6−45.2 (18)Al2—O1_15—C1_15—C3_15175.5 (5)
C2_6—C1_6—C3_6—F4_6−164.4 (15)Al2—O1_15—C1_15—C2_1557.6 (7)
O1_6—C1_6—C3_6—F5_6−40 (2)O1_15—C1_15—C2_15—F1_15−81.3 (5)
C4_6—C1_6—C3_6—F5_6−161.7 (16)C4_15—C1_15—C2_15—F1_1541.3 (5)
C2_6—C1_6—C3_6—F5_679.1 (17)C3_15—C1_15—C2_15—F1_15162.0 (4)
O1_6—C1_6—C3_6—F6_6−164 (2)O1_15—C1_15—C2_15—F3_1538.0 (5)
C4_6—C1_6—C3_6—F6_675.1 (18)C4_15—C1_15—C2_15—F3_15160.6 (4)
C2_6—C1_6—C3_6—F6_6−44.1 (18)C3_15—C1_15—C2_15—F3_15−78.8 (5)
O1_6—C1_6—C4_6—F8_6−166 (2)O1_15—C1_15—C2_15—F2_15158.3 (4)
C3_6—C1_6—C4_6—F8_6−43.9 (19)C4_15—C1_15—C2_15—F2_15−79.1 (5)
C2_6—C1_6—C4_6—F8_673.9 (18)C3_15—C1_15—C2_15—F2_1541.6 (6)
O1_6—C1_6—C4_6—F7_6−44 (3)O1_15—C1_15—C3_15—F4_1544.3 (5)
C3_6—C1_6—C4_6—F7_677.7 (19)C4_15—C1_15—C3_15—F4_15−76.0 (5)
C2_6—C1_6—C4_6—F7_6−164.5 (18)C2_15—C1_15—C3_15—F4_15163.4 (4)
O1_6—C1_6—C4_6—F9_678 (2)O1_15—C1_15—C3_15—F6_15165.6 (4)
C3_6—C1_6—C4_6—F9_6−159.7 (17)C4_15—C1_15—C3_15—F6_1545.3 (5)
C2_6—C1_6—C4_6—F9_6−41.9 (19)C2_15—C1_15—C3_15—F6_15−75.3 (5)
O1_11—Al2—O1_7—C1_7−79.2 (6)O1_15—C1_15—C3_15—F5_15−74.8 (5)
O1_15—Al2—O1_7—C1_7161.8 (6)C4_15—C1_15—C3_15—F5_15164.9 (4)
O1_5—Al2—O1_7—C1_740.9 (7)C2_15—C1_15—C3_15—F5_1544.3 (5)
Al2—O1_7—C1_7—C4_7−169.0 (5)O1_15—C1_15—C4_15—F7_15−73.1 (5)
Al2—O1_7—C1_7—C3_769.5 (7)C3_15—C1_15—C4_15—F7_1544.7 (5)
Al2—O1_7—C1_7—C2_7−49.5 (8)C2_15—C1_15—C4_15—F7_15164.5 (4)
O1_7—C1_7—C2_7—F1_7−41.1 (6)O1_15—C1_15—C4_15—F9_1546.0 (6)
C4_7—C1_7—C2_7—F1_778.5 (6)C3_15—C1_15—C4_15—F9_15163.9 (5)
C3_7—C1_7—C2_7—F1_7−162.6 (5)C2_15—C1_15—C4_15—F9_15−76.4 (5)
O1_7—C1_7—C2_7—F3_777.9 (6)O1_15—C1_15—C4_15—F8_15165.7 (4)
C4_7—C1_7—C2_7—F3_7−162.6 (5)C3_15—C1_15—C4_15—F8_15−76.4 (5)
C3_7—C1_7—C2_7—F3_7−43.6 (6)C2_15—C1_15—C4_15—F8_1543.3 (5)
O1_7—C1_7—C2_7—F2_7−160.9 (5)O1_6—Al2—O1_16—C1_16−41 (4)
C4_7—C1_7—C2_7—F2_7−41.4 (6)O1_8—Al2—O1_16—C1_16−163 (3)
C3_7—C1_7—C2_7—F2_777.6 (6)O1_12—Al2—O1_16—C1_1684 (4)
O1_7—C1_7—C3_7—F5_7−43.8 (6)Al2—O1_16—C1_16—C2_1657 (4)
C4_7—C1_7—C3_7—F5_7−164.4 (5)Al2—O1_16—C1_16—C4_16−63 (4)
C2_7—C1_7—C3_7—F5_777.6 (6)Al2—O1_16—C1_16—C3_16177 (3)
O1_7—C1_7—C3_7—F4_774.3 (6)O1_16—C1_16—C2_16—F1_16−79 (2)
C4_7—C1_7—C3_7—F4_7−46.4 (6)C4_16—C1_16—C2_16—F1_1642 (2)
C2_7—C1_7—C3_7—F4_7−164.3 (5)C3_16—C1_16—C2_16—F1_16161.7 (18)
O1_7—C1_7—C3_7—F6_7−166.0 (5)O1_16—C1_16—C2_16—F2_16161 (2)
C4_7—C1_7—C3_7—F6_773.3 (6)C4_16—C1_16—C2_16—F2_16−78 (2)
C2_7—C1_7—C3_7—F6_7−44.6 (6)C3_16—C1_16—C2_16—F2_1642 (2)
O1_7—C1_7—C4_7—F7_7−44.7 (6)O1_16—C1_16—C2_16—F3_1643 (3)
C3_7—C1_7—C4_7—F7_777.4 (5)C4_16—C1_16—C2_16—F3_16163 (2)
C2_7—C1_7—C4_7—F7_7−165.6 (5)C3_16—C1_16—C2_16—F3_16−77 (2)
O1_7—C1_7—C4_7—F8_7−164.6 (5)O1_16—C1_16—C3_16—F6_16168 (2)
C3_7—C1_7—C4_7—F8_7−42.5 (7)C2_16—C1_16—C3_16—F6_16−72 (2)
C2_7—C1_7—C4_7—F8_774.4 (6)C4_16—C1_16—C3_16—F6_1648 (2)
O1_7—C1_7—C4_7—F9_773.9 (5)O1_16—C1_16—C3_16—F5_16−72 (2)
C3_7—C1_7—C4_7—F9_7−164.1 (4)C2_16—C1_16—C3_16—F5_1648.0 (19)
C2_7—C1_7—C4_7—F9_7−47.1 (5)C4_16—C1_16—C3_16—F5_16168.3 (17)
O1_6—Al2—O1_8—C1_8−71 (3)O1_16—C1_16—C3_16—F4_1648 (2)
O1_16—Al2—O1_8—C1_855 (3)C2_16—C1_16—C3_16—F4_16167.7 (16)
O1_12—Al2—O1_8—C1_8−179 (3)C4_16—C1_16—C3_16—F4_16−72.0 (18)
Al2—O1_8—C1_8—C3_836 (3)O1_16—C1_16—C4_16—F9_1647 (2)
Al2—O1_8—C1_8—C2_8−84 (3)C2_16—C1_16—C4_16—F9_16−74.0 (19)
Al2—O1_8—C1_8—C4_8158 (3)C3_16—C1_16—C4_16—F9_16166.0 (17)
O1_8—C1_8—C2_8—F1_8−162.4 (17)O1_16—C1_16—C4_16—F7_16−72 (2)
C3_8—C1_8—C2_8—F1_876.5 (17)C2_16—C1_16—C4_16—F7_16167.7 (18)
C4_8—C1_8—C2_8—F1_8−42.7 (18)C3_16—C1_16—C4_16—F7_1648 (2)
O1_8—C1_8—C2_8—F3_8−43.6 (19)O1_16—C1_16—C4_16—F8_16166.0 (19)
C3_8—C1_8—C2_8—F3_8−164.7 (15)C2_16—C1_16—C4_16—F8_1645 (2)
C4_8—C1_8—C2_8—F3_876.1 (17)C3_16—C1_16—C4_16—F8_16−74 (2)
O1_8—C1_8—C2_8—F2_875.6 (19)O1_13—Al1—O1_17—C1_17150.0 (6)
C3_8—C1_8—C2_8—F2_8−45.5 (19)O1_9—Al1—O1_17—C1_17−83.0 (6)
C4_8—C1_8—C2_8—F2_8−164.8 (17)O1_14—Al1—O1_17—C1_1729.6 (7)
O1_8—C1_8—C3_8—F6_8−165.2 (18)O1_10—Al1—O1_17—C1_17−112.9 (8)
C2_8—C1_8—C3_8—F6_8−45 (2)Al1—O1_17—C1_17—C2_1751.2 (8)
C4_8—C1_8—C3_8—F6_873.5 (19)Al1—O1_17—C1_17—C4_17−69.5 (7)
O1_8—C1_8—C3_8—F4_871 (2)Al1—O1_17—C1_17—C3_17171.5 (5)
C2_8—C1_8—C3_8—F4_8−168.4 (18)O1_17—C1_17—C2_17—F1_17−43.1 (5)
C4_8—C1_8—C3_8—F4_8−50.0 (19)C4_17—C1_17—C2_17—F1_1778.1 (4)
O1_8—C1_8—C3_8—F5_8−44 (2)C3_17—C1_17—C2_17—F1_17−162.5 (4)
C2_8—C1_8—C3_8—F5_876.1 (19)O1_17—C1_17—C2_17—F2_17−164.1 (3)
C4_8—C1_8—C3_8—F5_8−165.4 (17)C4_17—C1_17—C2_17—F2_17−42.9 (4)
O1_8—C1_8—C4_8—F7_8−46.2 (19)C3_17—C1_17—C2_17—F2_1776.5 (5)
C3_8—C1_8—C4_8—F7_875.7 (18)O1_17—C1_17—C2_17—F3_1775.3 (4)
C2_8—C1_8—C4_8—F7_8−165.6 (16)C4_17—C1_17—C2_17—F3_17−163.5 (3)
O1_8—C1_8—C4_8—F9_876.1 (19)C3_17—C1_17—C2_17—F3_17−44.1 (5)
C3_8—C1_8—C4_8—F9_8−162.1 (17)O1_17—C1_17—C3_17—F5_17−43.8 (5)
C2_8—C1_8—C4_8—F9_8−43.4 (19)C2_17—C1_17—C3_17—F5_1778.2 (5)
O1_8—C1_8—C4_8—F8_8−165.5 (17)C4_17—C1_17—C3_17—F5_17−162.8 (4)
C3_8—C1_8—C4_8—F8_8−43.6 (18)O1_17—C1_17—C3_17—F4_1775.5 (5)
C2_8—C1_8—C4_8—F8_875.0 (18)C2_17—C1_17—C3_17—F4_17−162.5 (4)
O1_13—Al1—O1_9—C1_937.9 (9)C4_17—C1_17—C3_17—F4_17−43.5 (5)
O1_17—Al1—O1_9—C1_9−86.6 (8)O1_17—C1_17—C3_17—F6_17−165.0 (4)
O1_14—Al1—O1_9—C1_9159.1 (8)C2_17—C1_17—C3_17—F6_17−43.0 (6)
Al1—O1_9—C1_9—C4_924.1 (11)C4_17—C1_17—C3_17—F6_1776.0 (5)
Al1—O1_9—C1_9—C2_9−97.3 (9)O1_17—C1_17—C4_17—F7_17−39.8 (5)
Al1—O1_9—C1_9—C3_9145.1 (7)C2_17—C1_17—C4_17—F7_17−162.5 (4)
O1_9—C1_9—C2_9—F1_946.4 (7)C3_17—C1_17—C4_17—F7_1778.2 (4)
C4_9—C1_9—C2_9—F1_9−76.9 (7)O1_17—C1_17—C4_17—F9_1779.9 (4)
C3_9—C1_9—C2_9—F1_9162.6 (6)C2_17—C1_17—C4_17—F9_17−42.8 (4)
O1_9—C1_9—C2_9—F2_9166.1 (6)C3_17—C1_17—C4_17—F9_17−162.1 (3)
C4_9—C1_9—C2_9—F2_942.8 (8)O1_17—C1_17—C4_17—F8_17−160.5 (3)
C3_9—C1_9—C2_9—F2_9−77.7 (7)C2_17—C1_17—C4_17—F8_1776.8 (4)
O1_9—C1_9—C2_9—F3_9−72.6 (8)C3_17—C1_17—C4_17—F8_17−42.5 (5)
C4_9—C1_9—C2_9—F3_9164.2 (8)O1_18—C1_18—C2_18—F2_18−166.0 (4)
C3_9—C1_9—C2_9—F3_943.6 (9)C3_18—C1_18—C2_18—F2_1874.0 (5)
O1_9—C1_9—C3_9—F5_941.1 (7)C4_18—C1_18—C2_18—F2_18−46.7 (5)
C4_9—C1_9—C3_9—F5_9163.7 (6)O1_18—C1_18—C2_18—F3_1872.4 (5)
C2_9—C1_9—C3_9—F5_9−76.2 (7)C3_18—C1_18—C2_18—F3_18−47.6 (5)
O1_9—C1_9—C3_9—F4_9−77.0 (7)C4_18—C1_18—C2_18—F3_18−168.3 (4)
C4_9—C1_9—C3_9—F4_945.6 (8)O1_18—C1_18—C2_18—F1_18−45.4 (5)
C2_9—C1_9—C3_9—F4_9165.7 (6)C3_18—C1_18—C2_18—F1_18−165.3 (4)
O1_9—C1_9—C3_9—F6_9162.0 (6)C4_18—C1_18—C2_18—F1_1874.0 (5)
C4_9—C1_9—C3_9—F6_9−75.4 (7)O1_18—C1_18—C3_18—F4_1874.7 (5)
C2_9—C1_9—C3_9—F6_944.8 (7)C4_18—C1_18—C3_18—F4_18−46.0 (5)
O1_9—C1_9—C4_9—F7_939.6 (7)C2_18—C1_18—C3_18—F4_18−165.8 (4)
C2_9—C1_9—C4_9—F7_9160.5 (6)O1_18—C1_18—C3_18—F5_18−44.8 (5)
C3_9—C1_9—C4_9—F7_9−79.6 (7)C4_18—C1_18—C3_18—F5_18−165.4 (4)
O1_9—C1_9—C4_9—F8_9159.9 (6)C2_18—C1_18—C3_18—F5_1874.8 (5)
C2_9—C1_9—C4_9—F8_9−79.2 (7)O1_18—C1_18—C3_18—F6_18−165.0 (4)
C3_9—C1_9—C4_9—F8_940.7 (8)C4_18—C1_18—C3_18—F6_1874.4 (5)
O1_9—C1_9—C4_9—F9_9−78.2 (7)C2_18—C1_18—C3_18—F6_18−45.4 (6)
C2_9—C1_9—C4_9—F9_942.7 (7)O1_18—C1_18—C4_18—F9_1873.2 (5)
C3_9—C1_9—C4_9—F9_9162.6 (6)C3_18—C1_18—C4_18—F9_18−165.9 (4)
O1_13—Al1—O1_10—C1_10176 (2)C2_18—C1_18—C4_18—F9_18−46.1 (5)
O1_17—Al1—O1_10—C1_1065 (3)O1_18—C1_18—C4_18—F7_18−46.4 (5)
O1_14—Al1—O1_10—C1_10−70 (3)C3_18—C1_18—C4_18—F7_1874.5 (5)
Al1—O1_10—C1_10—C4_10121 (2)C2_18—C1_18—C4_18—F7_18−165.7 (4)
Al1—O1_10—C1_10—C3_102 (3)O1_18—C1_18—C4_18—F8_18−166.1 (4)
Al1—O1_10—C1_10—C2_10−118 (2)C3_18—C1_18—C4_18—F8_18−45.2 (5)
O1_10—C1_10—C2_10—F2_10167.3 (15)C2_18—C1_18—C4_18—F8_1874.6 (5)
C4_10—C1_10—C2_10—F2_10−72.9 (17)O1_19—C1_19—C2_19—F3_1957 (3)
C3_10—C1_10—C2_10—F2_1045.1 (17)C3_19—C1_19—C2_19—F3_19−63 (3)
O1_10—C1_10—C2_10—F3_1047.5 (18)C4_19—C1_19—C2_19—F3_19175 (3)
C4_10—C1_10—C2_10—F3_10167.3 (15)O1_19—C1_19—C2_19—F2_19179 (3)
C3_10—C1_10—C2_10—F3_10−74.7 (17)C3_19—C1_19—C2_19—F2_1959 (3)
O1_10—C1_10—C2_10—F1_10−72.9 (15)C4_19—C1_19—C2_19—F2_19−63 (3)
C4_10—C1_10—C2_10—F1_1046.9 (16)O1_19—C1_19—C2_19—F1_19−63 (3)
C3_10—C1_10—C2_10—F1_10164.9 (13)C3_19—C1_19—C2_19—F1_19177 (3)
O1_10—C1_10—C3_10—F4_1042.1 (17)C4_19—C1_19—C2_19—F1_1955 (3)
C4_10—C1_10—C3_10—F4_10−77.1 (16)O1_19—C1_19—C3_19—F5_19−69 (3)
C2_10—C1_10—C3_10—F4_10163.7 (14)C2_19—C1_19—C3_19—F5_1952 (3)
O1_10—C1_10—C3_10—F5_10−77.0 (17)C4_19—C1_19—C3_19—F5_19174 (3)
C4_10—C1_10—C3_10—F5_10163.8 (16)O1_19—C1_19—C3_19—F6_19172 (3)
C2_10—C1_10—C3_10—F5_1044.5 (17)C2_19—C1_19—C3_19—F6_19−68 (3)
O1_10—C1_10—C3_10—F6_10161.8 (14)C4_19—C1_19—C3_19—F6_1954 (3)
C4_10—C1_10—C3_10—F6_1042.5 (16)O1_19—C1_19—C3_19—F4_1953 (3)
C2_10—C1_10—C3_10—F6_10−76.7 (15)C2_19—C1_19—C3_19—F4_19173 (3)
O1_10—C1_10—C4_10—F8_10160.1 (15)C4_19—C1_19—C3_19—F4_19−64 (3)
C3_10—C1_10—C4_10—F8_10−78.6 (17)O1_19—C1_19—C4_19—F8_19−179 (3)
C2_10—C1_10—C4_10—F8_1039.0 (18)C2_19—C1_19—C4_19—F8_1961 (3)
O1_10—C1_10—C4_10—F9_1038.6 (18)C3_19—C1_19—C4_19—F8_19−61 (3)
C3_10—C1_10—C4_10—F9_10159.8 (15)O1_19—C1_19—C4_19—F7_19−60 (3)
C2_10—C1_10—C4_10—F9_10−82.6 (17)C2_19—C1_19—C4_19—F7_19−179 (3)
O1_10—C1_10—C4_10—F7_10−79 (2)C3_19—C1_19—C4_19—F7_1958 (3)
C3_10—C1_10—C4_10—F7_1042 (2)O1_19—C1_19—C4_19—F9_1959 (3)
C2_10—C1_10—C4_10—F7_10160 (2)C2_19—C1_19—C4_19—F9_19−60 (3)
O1_7—Al2—O1_11—C1_11−80.7 (8)C3_19—C1_19—C4_19—F9_19178 (3)
Symmetry codes: (i) −x, −y, −z; (ii) −x, −y+1, −z.
Selected bond lengths (Å) within [Ti{OC(CF3)3}2(ACN)4]+ cations top
Ti1—O1_21.818 (10)Ti2—O1_181.867 (13)Ti3—O1_31.863 (10)
Ti1—N52.163 (4)Ti2—N72.170 (3)Ti3—O1_41.854 (8)
Ti1—N62.170 (4)Ti2—N82.173 (3)Ti3—O1_201.850 (3)
Ti3—N32.177 (4)
Ti3—N42.182 (3)
Ti3—N12.184 (4)
Ti3—N22.177 (3)
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Acknowledgements

The authors are grateful to The Division of Biophysics at the Faculty of Physics (University of Warsaw) for access to the X-ray diffractometer.

Funding information

Funding for this research was provided by: Foundation for Polish Science (grant No. POIR.04.04.00-00-1D24/16 to Przemysław J. Malinowski).

References

Return to citationBenedikter, M., Musso, J., Kesharwani, M. K., Sterz, K. L., Elser, I., Ziegler, F., Fischer, F., Plietker, B., Frey, W., Kästner, J., Winkler, M., van Slageren, J., Nowakowski, M., Bauer, M. & Buchmeiser, M. R. (2020). ACS Catal. 10, 14810–14823.  CrossRef CAS Google Scholar
 Return to citationBohnenberger, J., Schmitt, M., Feuerstein, W., Krummenacher, I., Butschke, B., Czajka, J., Malinowski, P. J., Breher, F. & Krossing, I. (2020). Chem. Sci. 11, 3592–3603.  CrossRef CAS PubMed Google Scholar
 Return to citationBruno, I. J., Cole, J. C., Edgington, P. R., Kessler, M., Macrae, C. F., McCabe, P., Pearson, J. & Taylor, R. (2002). Acta Cryst. B58, 389–397.  Web of Science CrossRef CAS IUCr Journals Google Scholar
 Return to citationCaldeweyher, E., Mewes, J.-M., Ehlert, S. & Grimme, S. (2020). Phys. Chem. Chem. Phys. 22, 8499–8512.  Web of Science CrossRef CAS PubMed Google Scholar
 Return to citationChandrasekhar, P. & Bird, P. H. (1985). Inorg. Chim. Acta 97, L31–L33.  CrossRef CAS Google Scholar
 Return to citationDabringhaus, P., Schorpp, M., Scherer, H. & Krossing, I. (2020). Angew. Chem. Int. Ed. 59, 22023–22027.  CrossRef CAS Google Scholar
 Return to citationGroom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171–179.  Web of Science CrossRef IUCr Journals Google Scholar
 Return to citationHübschle, C. B., Sheldrick, G. M. & Dittrich, B. (2011). J. Appl. Cryst. 44, 1281–1284.  Web of Science CrossRef IUCr Journals Google Scholar
 Return to citationJadwiszczak, M. J. & Malinowski, P. J. (2023). Chem. Eur. J. 29, e202202976.  CrossRef PubMed Google Scholar
 Return to citationKharisov, B. I., Rybakov, V. B. & Troyanov, S. I. (1994). Koord. Khim. 20, 597.  Google Scholar
 Return to citationKratzert, D. & Krossing, I. (2018). J. Appl. Cryst. 51, 928–934.  Web of Science CSD CrossRef CAS IUCr Journals Google Scholar
 Return to citationKrossing, I. & Reisinger, A. (2006). Coord. Chem. Rev. 250, 2721–2744.  CrossRef CAS Google Scholar
 Return to citationLeigh, J. G., Sanders, J. R., Hitchcock, P. B., Fernandes, J. S. & Togrou, M. (2002). Inorg. Chim. Acta 330, 197–212.  CrossRef CAS Google Scholar
 Return to citationMalinowski, P. J., Himmel, D. & Krossing, I. (2016). Angew. Chem. Int. Ed. 55, 9259–9261.  CrossRef CAS Google Scholar
 Return to citationMalinowski, P. J., Jaroń, T., Domańska, M., Slattery, J. M., Schmitt, M. & Krossing, I. (2020). Dalton Trans. 49, 7766–7773.  CrossRef CAS PubMed Google Scholar
 Return to citationMardirossian, N. & Head-Gordon, M. (2014). Phys. Chem. Chem. Phys. 16, 9904–9924.  Web of Science CrossRef CAS PubMed Google Scholar
 Return to citationMomma, K. & Izumi, F. (2011). J. Appl. Cryst. 44, 1272–1276.  Web of Science CrossRef CAS IUCr Journals Google Scholar
 Return to citationNeese, F. (2025). WIREs Comput. Mol. Sci. 15, e70019.  Google Scholar
 Return to citationPaul, B., Schrock, R. R. & Tsay, C. (2021). Organometallics 40, 3050–3055.  CrossRef CAS Google Scholar
 Return to citationPetit, J., Babinot, J., Suffon-Merceron, N., Magna, L. & Mézailles, N. (2023). Chem. Eur. J. 29, e202203912.  CrossRef PubMed Google Scholar
 Return to citationProbst, P., Groos, J., Wang, D., Beck, A., Gugeler, K., Kästner, J., Frey, W. & Buchmeiser, M. R. (2024). J. Am. Chem. Soc. 146, 8435–8446.  CrossRef CAS PubMed Google Scholar
 Return to citationRach, S. F. & Kühn, F. E. (2009). Chem. Rev. 109, 2061–2080.  Web of Science CrossRef PubMed CAS Google Scholar
 Return to citationReisinger, A., Trapp, N. & Krossing, I. (2007). Organometallics 26, 2096–2105.  CrossRef CAS Google Scholar
 Return to citationRigaku OD (2022). CrysAlis PRO. Rigaku Oxford Diffraction, Yarnton, England.  Google Scholar
 Return to citationSchorpp, M. & Krossing, I. (2020). Chem. Sci. 11, 2068–2076.  CrossRef PubMed Google Scholar
 Return to citationSellin, M., Seiler, M. & Krossing, I. (2023). Chem. Eur. J. 29, e202300908.  CrossRef PubMed Google Scholar
 Return to citationSellin, M., Watson, J. D., Fischer, J., Ball, G. E., Field, L. D. & Krossing, I. (2025). Angew. Chem. Int. Ed. 64, e202507494.  CrossRef Google Scholar
 Return to citationSheldrick, G. M. (2015a). Acta Cryst. A71, 3–8.  Web of Science CrossRef IUCr Journals Google Scholar
 Return to citationSheldrick, G. M. (2015b). Acta Cryst. C71, 3–8.  Web of Science CrossRef IUCr Journals Google Scholar
 Return to citationSpackman, P. R., Turner, M. J., McKinnon, J. J., Wolff, S. K., Grimwood, D. J., Jayatilaka, D. & Spackman, M. A. (2021). J. Appl. Cryst. 54, 1006–1011.  Web of Science CrossRef CAS IUCr Journals Google Scholar
 Return to citationTroyanov, S. I. & Mazo, G. N. (1988). Zh. Neorg. Khim. 33, 889–892.  CAS Google Scholar
 Return to citationWang, G., Ponduru, T. T., Wang, Q., Zhao, L., Frenking, G. & Dias, H. V. R. (2017). Chem. A Eur. J. 23, 17222–17226.  CrossRef CAS Google Scholar
 Return to citationWang, M., Garrison, N., Nguyen, P. M., Prasad, A., Wang, Y., Kwon, H.-K., Kim, G., Siegler, M. A. & Lectka, T. (2024). J. Org. Chem. 89, 9681–9685.  CrossRef CAS PubMed Google Scholar
 Return to citationWeigend, F. (2006). Phys. Chem. Chem. Phys. 8, 1057–1065.  Web of Science CrossRef PubMed CAS Google Scholar
 Return to citationWeigend, F. & Ahlrichs, R. (2005). Phys. Chem. Chem. Phys. 7, 3297–3305.  Web of Science CrossRef PubMed CAS Google Scholar
 Return to citationWilley, G. R., Butcher, M. L., McPartlin, M. & Scowen, I. J. (1994). J. Chem. Soc. Dalton Trans. pp. 305–309.  CrossRef Web of Science Google Scholar
 Return to citationWillrett, J., Schmitt, M., Zhuravlev, V., Sellin, M., Malinowski, P. J. & Krossing, I. (2024). Angew. Chem. Int. Ed. 63, e202405330.  CrossRef Google Scholar
 Return to citationXu, X., Chaumont, A., Gourlaouen, C., Tongdee, S., Munshi, S., Jacques, B., Wehmschulte, R. & Dagorne, S. (2025). Angew. Chem. Int. Ed. 64, e202506266.  CrossRef Google Scholar

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Volume 82| Part 1| January 2026| Pages 86-90
https://doi.org/10.1107/S2056989025011314
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