1,3,4-Triphenyl-7-trifluoro­meth­yl-1H-pyrazolo­[3,4-b]quinoline at 293 and 100 K

In the structure of the title compound, C₂₉H₁₈F₃N₃, belonging to the space group P6₅ (or P6₁), three symmetry-independent mol­ecules are arranged in two chains, with two mol­ecules alternating along the 3₂ axes, whereas the remaining mol­ecule forms a chain along [0001] due to the 6₅ screw axis. The conformation of each of the mol­ecules is stabilized by an intra­molecular C—H...N hydrogen bond, with C...N distances in the range 2.964 (6)–3.069 (5) Å at room temperature (293 K) and 2.943 (4)–3.084 (4) Å at low temperature (100 K). One mol­ecule has its –CF₃ group ordered even at 293 K, which can be explained only by considering its involvement in two weak inter­molecular C—H...F inter­actions, with C...F distances in the range 3.084 (6)–3.302 (5) Å at 293 K and 3.070 (3)–3.196 (3) Å at 100 K, and also a C—F...N inter­action, with a C...N distance of 3.823 (5) Å at 293 K and 3.722 (4) Å at 100 K. The trifluoro­methyl groups in the two remaining mol­ecules are disordered at 293 K, whereas at 100 K the continuous (dynamic) positional disorder of one of the –CF₃ groups (of the mol­ecule forming the chain along [0001]) is totally eliminated while the –CF₃ group disorder remains for the third mol­ecule.

S1. Comment

As part of a continuing study of organic materials for electroluminescence and OLED (organic light-emitting diode) preparation, new 1H-pyrazolo[3,4-b]quinoline derivatives containing trifluoromethyl substituents were obtained. Among them the title compound, (I), has a very interesting crystal structure, belonging to the chiral space group P6₅ (or P6₁), rarely observed for achiral planar organic molecules. In the Cambridge Structural Database (CSD, Version?; Allen, 2002), only three structures could be considered for comparison, viz. CIHMAI (1,3-diisopropylperimidinium [pyrimidinium?]chloride, space group P6₅; Bazinet et al., 2007), ROLHAB (phenanthro[5,6-d][1,2,3]trithiole, P6₁; Ogawa et al., 1996) and SUHVUM (3-methylcarboxy-1H-indazole, P6₁ or P6₅; Glaser et al., 1993).

Compound (I) shows fluorescence both in solution and in the solid state, which suggests that electroluminescence should also be observed for this material (Thomas et al., 2004; Yeh et al., 2004; Garbuzow et al., 1996). A trifluoromethyl group at C7 is expected to have a significant influence on the absorption and emission properties of the molecule, causing bathochromic shifts of emission bands (Koścień et al., 2009a,b) compared with 1H-pyrazolo[3,4-b]quinoline derivatives without trifluoromethyl substituents (Gondek et al., 2006).

The crystal structure of (I) was determined at both room temperature (293 K) and low temperature (100 K). It consists of three symmetrically independent molecules, (Ia), (Ib) and (Ic), shown in Fig. 1 according to the data at 100 K. The molecular core of 1H-pyrazolo[3,4-b]quinoline is almost planar and aromatic [r.m.s. deviations of 0.0301, 0.0211 and 0.0229 Å for molecules (Ia), (Ib) and (Ic), respectively, at 293 K, and 0.0367, 0.0209 and 0.0244 Å, respectively, at 100 K].

The conformations of the molecules are defined in terms of just three dihedral angles (Table 1). Amongs the three phenyl substituents, only that at N1 could be approximately coplanar with the core moiety according to a conjugation effect. From Table 1, the expected coplanarity of the phenyl substituent (C11–C16) at N1 with the core moiety is observed only in the case of molecule (Ib). The two remaining phenyl substituents at C3 (C31–C36) and C4 (C41–C46) adopt synclinal (+sc or -sc) conformations due to steric hindrance. The distances between the centres of gravity of the rings are in the ranges 4.179 (6)–4.349 (7) Å at 293 K and 4.220 (4)–4.376 (4) Å at 100 K. The appropriate angles between the best planes of the rings are in the ranges 36.1 (2)–39.2 (2)° at 293 K and 36.9 (1)–39.2 (1)° at 100 K. The behaviour of the phenyl substituents is similar for all symmetrically independent molecules and is comparable with that of 6-fluoro-1,3,4-triphenyl-1H-pyrazolo[3,4-b]quinoline (PQ6F; Szlachcic & Stadnicka, 2010).

In all three symmetrically independent molecules of (I), a significant shortening of the N2—C3 and N9—C9A bond lengths is observed, with average values of 1.310 (5) and 1.321 (5) Å, respectively, at 293 K, and 1.316 (3) and 1.318 (4) Å, respectively, at 100 K. The endocyclic angles at N1 and N2 follow the geometry of a five-membered aromatic ring, whereas the endocyclic angle at N9 is smaller than those observed for unsubstituted pyridine in certain solvates (Morris et al., 2006; Chantrapromma et al., 2001) but in good agreement with the values found for pyrazolo[3,4-b]pyridines (Portilla et al., 2007; Low et al., 2002, 2007). Among the torsion angles, the most important are those defining the orientation of the phenyl substituents with respect to the core moiety, namely N2—N1—C11—C16, N2—C3—C31—C32 and C3a—C4—C41—C42 (see Tables 2 and 4 for the 293 and 100 K data, respectively).

For all three symmetrically independent molecules, weak intramolecular C—H···N interactions are observed (C11—H11···N9), the geometry of which is given in Tables 3 and 5 for the 293 and 100 K data, respectively.

Despite the different torsion angles, the three molecules also exhibit a different behaviour of the trifluoromethyl substituents: at 293 K, the –CF₃ group of (Ia) is ordered, and those of (Ib) and (Ic) are disordered, whereas at 100 K, the –CF₃ groups of (Ia) and (Ib) are ordered and only that of (Ic) still shows the continuous (static or dynamic) positional disorder (compare Figs. 2 and 3). It is worth noting that the same behaviour of the –CF₃ groups was observed for several investigated crystals, which means that the phenomenon is a specific quality for the crystal structure and not for a particular crystal. The only explanation for the ordered trifluoromethyl group of (Ia) is its involvement in very weak intermolecular interactions: two of C—H···F type [despite relatively long C···F distances of 3.084 (6)–3.302 (5) Å at 293 K and 3.070 (3)–3.196 (3) Å at 100 K] and one of C—F···N type [C···N distances of 3.823 (5) Å at 293 K and 3.722 (4) Å at 100 K]. The trifluoromethyl groups of molecules (Ib) and (Ic) face each other, with the shortest intermolecular F···F distances being 3.573 (19) Å at 293 K and 3.460 (6) Å at 100 K, much longer than the sum of the van der Waals radii for F atoms (Standard reference?). This type of dynamic disorder of trifluoromethyl groups is often observed, e.g. in ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (Lynch & McClenaghan, 2004) or {2-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-ylmethyl]-6-(3,5-dimethyl-1H-pyrazol-1-ylmethyl)pyridine}methylpalladium(II) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate at 100 K (Guzei et al., 2008).

In the crystal structure of (I), molecules (Ib) form a helix of symmetry 6₅ (Fig. 4), with distances between the planar cores of adjacent molecules of 3.687 Å at 293 K and 3.619 Å at 100 K, but the molecules are not exactly parallel, with the angles between their best planes being 17.25 (8) and 17.90 (5)° at 293 K and 100 K, respectively. The shortest distances between the centres of gravity were found for the pyridine rings, viz. 3.937 (8) Å at 293 K and 3.888 (4) Å at 100 K.

Molecules (Ia) and (Ic) alternate along the 3₂ axes (Fig. 5), forming pairs through the π–π interactions between the following rings of the molecular core (distances are given at 293 and 100 K, respectively): the pyrazole ring of (Ia) and the benzene ring of (Ic), with centroid–centroid (Cg···Cg) distances of 3.729 (7) and 3.671 (5) Å; the pyridine ring of (Ia) and the pyridine ring of (Ic), with Cg···Cg distances of 3.801 (7) and 3.746 (5) Å; and the benzene ring of (Ia) and the pyrazole ring of (Ic), with Cg···Cg distances of 3.747 (7) and 3.677 (5) Å. The molecules in the pair are almost parallel to each other, with angles between their best planes of 4.86 (7)° at 293 K and 5.09 (4)° at 100 K. This pair of molecules interacts with the next closest one, rotated by 120° about the 3₂ axis, due to π–π interactions between the benzene ring of (Ia) and the pyridine ring of (Ic) at symmetry position (-x + y, -x + 1, z + 1/3), and also between the pyridine ring of (Ic) and the benzene ring of (Ia) at symmetry position (-y + 1, x - y + 1, z - 1/3), with Cg···Cg distances of 3.889 (8) Å at 293 K and 3.793 (5) Å at 100 K.

The geometry of other weak interactions, mainly those of the C—H···π type, is characterized in Tables 3 and 5 for the 293 and 100 K data, respectively.

It is worth noting that, in the three structures obtained from the CSD and listed above, containing condensed aromatic ring systems (CIHMAI, ROLHAB and SUHVUM), π–π interactions between the molecules were also observed. The resulting distances between the best planes of the molecules along the screw sixfold axis were 3.411, 3.277 and 3.367 Å, respectively. In the case of SUHVUM, the arrangement of the three independent molecules of 3-methylcarboxy-1H-indazole is similar to the structure of (I): one of the molecules is related by the 6₁ (6₅) screw axis, with benzene ring Cg···Cg distances of 3.929 Å, while the two remaining molecules alternate along 3₁ (3₂) and form dimers due to π–π interactions, with benzene-ring Cg···Cg distances of 4.002 Å.

Related literature

For related literature, see: Allen (2002); Bazinet et al. (2007); Chaczatrian et al. (2003, 2007); Chantrapromma et al. (2001); Garbuzow et al. (1996); Glaser et al. (1993); Gondek et al. (2006); Guzei et al. (2008); Koścień et al. (2009a, 2009b); Low et al. (2002, 2007); Lynch & McClenaghan (2004); Morris et al. (2006); Ogawa et al. (1996); Portilla et al. (2007); Sheldrick (2008); Szlachcic & Stadnicka (2010); Thomas et al. (2004); Yeh et al. (2004).

S2. Experimental

The title compound was synthesized, using a procedure already described in the literature (Chaczatrian et al., 2003, 2007), from 3-trifluoromethylaniline, benzaldehyde and 2,5-diphenyl-2,4-dihydro-pyrazol-3-one (50 mmol of each substrate, ethylene glycol as solvent). The product was purified by column chromatography on SilicaGel 60 with toluene as eluent (repeated twice) to give 1.86 g (8% yield) of (I) as a yellow crystalline solid (m.p. 449–450.5 K). Spectroscopic analysis: ¹H NMR (CDCl₃, Frequency?, δ, p.p.m.): 7.04–7.10 (m, 2H), 7.12–7.15 (m, 2H), 7.17–7.29 (m, 5H), 7.32–7.39 (m, 2H), 7.54 (ddd, J = 9.0, 1.9 and 0.4 Hz, 1H), 7.57–7.63 (m, 2H), 8.04 (dt, J = 9.0 and 0.8 Hz, 1H), 8.57–8.60 (m, 3H); ¹³C NMR (CDCl₃, Frequency?, δ, p.p.m.): 116.0, 119.4 (q, J_C—F = 3.1 Hz), 121.0, 124.6, 125.8, 127.1 (q, J_C—F = 4.6 Hz), 127.6, 127.8, 128,1, 128.6, 128.8, 129.0, 129.1, 130.3, 131.7, 132.2, 133.8, 139.6, 144.9, 146.9, 147.3, 150.6. Single crystals of (I) suitable for X-ray diffraction were grown by slow evaporation of a toluene solution. The experimental data at 293 and 100 K were obtained from two different crystals.

S3. Refinement

H atoms were found in difference Fourier maps and included in geometrically calculated positions, with C—H = 0.93 (293 K) or 0.95 Å (100 K), and constrained as a part of a riding model, with U_iso(H) = 1.2U_eq(C) for the aromatic CH groups. For the disordered CF₃ groups, DFIX and DANG restraints (SHELXL97; Sheldrick, 2008) were applied: C—F = 1.336 (2) and F···F = 2.125 (10) Å for 293 K, and C—F = 1.341 (2) and F···F = 2.150 (10) Å for 100 K. The F atoms of the disordered CF₃ groups were refined assuming isotropic displacement parameters: these were the F atoms at C70B and C70C at 293 K, whereas at 100 K the only disordered F atoms were those at C70C.

At 293 K, two of the three –CF₃ groups are disordered. Three orientations were defined for the –CF₃ groups at C70B and C70C. At 100 K, only the –CF₃ at C70C is disordered, with four orientations of the group being defined. In each case the sum of the site-occupation factors of the F atoms within a disordered group was restrained to 1.0000 (1). Furthermore, bond length and angle restraints (DFIX and DANG in SHELXL97; Sheldrick, 2008) were applied: C—F = 1.336 (2) and F···F = 2.125 (10) Å for the 293 K data, and C—F = 1.341 (2) and F···F = 2.150 (10) Å for the 100 K data. The F atoms of the disordered CF₃ groups were also refined with isotropic displacement parameters.

Computing details

For both compounds, data collection: COLLECT (Nonius, 1998); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures

	Fig. 1. The three independent molecules of (I) at 100 K. (a) Molecule (Ia), (b) molecule (Ib) and (c) molecule (Ic), showing the atom-labelling schemes. Displacement ellipsoids are drawn at the 50% probability level and H atoms are shown as small spheres of arbitrary radii.
	Fig. 2. A projection of the unit-cell contents of (I) at 293 K along [001]. The disordered –CF3 groups of molecules (Ib) and (Ic) can be seen. H atoms have been omitted for clarity. [Please check that the added arrows and axes labels are correct]
	Fig. 3. A projection of the unit-cell contents of (I) at 100 K along [001]. The disordered –CF3 groups are observed only for the molecule (Ic). H atoms have been omitted for clarity. [Please check that the added arrows and axes labels are correct]
	Fig. 4. Part of the crystal structure of compound (I) at 100 K, showing the helix built of (Ib) molecules related by the 65 screw axis. The view is along [100].
	Fig. 5. Part of the crystal structure of compound (I) at 100 K, showing molecules (Ia) and (Ic) alternating along the 32 screw axis. The –CF3 group of the (Ic) molecule is disordered. The view is along [100].

(I_RT) 1,3,4-Triphenyl-7-(trifluoromethyl)-1H-pyrazolo[3,4-b]quinoline

Crystal data

C29H18F3N3	Dx = 1.345 Mg m^−3
Mr = 465.46	Melting point = 449–450.5 K
Hexagonal, P65	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 65	Cell parameters from 32283 reflections
a = 23.2368 (3) Å	θ = 1.0–27.5°
c = 22.1155 (3) Å	µ = 0.10 mm^−1
V = 10341.4 (2) Å^3	T = 293 K
Z = 18	Block, yellow
F(000) = 4320	0.50 × 0.27 × 0.25 mm

Data collection

Nonius KappaCCD diffractometer	8110 independent reflections
Radiation source: fine-focus sealed tube	4772 reflections with I > 2σ(I)
Horizontally mounted graphite crystal monochromator	Rint = 0.080
Detector resolution: 9 pixels mm^-1	θmax = 27.5°, θmin = 3.3°
ϕ and ω scans to fill Ewald sphere	h = −30→29
Absorption correction: multi-scan HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)	k = −30→30
Tmin = 0.953, Tmax = 0.976	l = −28→21
70213 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.060	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.162	H-atom parameters constrained
S = 1.01	w = 1/[σ^2(Fo^2) + (0.0932P)^2 + 0.3686P] where P = (Fo^2 + 2Fc^2)/3
8110 reflections	(Δ/σ)max = 0.001
971 parameters	Δρmax = 0.31 e Å^−3
45 restraints	Δρmin = −0.29 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
N1A	0.47367 (15)	0.69140 (15)	0.60111 (18)	0.0544 (8)
N2A	0.52600 (15)	0.75438 (15)	0.58921 (18)	0.0567 (9)
C3A	0.50172 (18)	0.79462 (18)	0.5839 (2)	0.0518 (9)
C3aA	0.43081 (18)	0.75887 (18)	0.59332 (19)	0.0489 (9)
C4A	0.38051 (19)	0.77400 (18)	0.5955 (2)	0.0489 (9)
C4aA	0.31546 (19)	0.7200 (2)	0.6039 (2)	0.0517 (9)
C5A	0.2583 (2)	0.7279 (2)	0.6060 (3)	0.0670 (12)
H5A	0.2638	0.7702	0.6027	0.080*
C6A	0.1963 (2)	0.6749 (2)	0.6128 (3)	0.0716 (13)
H6A	0.1599	0.6813	0.6135	0.086*
C7A	0.18691 (19)	0.6112 (2)	0.6187 (2)	0.0586 (10)
C8A	0.2391 (2)	0.6002 (2)	0.6184 (2)	0.0565 (10)
H8A	0.2316	0.5573	0.6230	0.068*
C8aA	0.30537 (18)	0.65420 (19)	0.61094 (19)	0.0475 (9)
N9A	0.35520 (15)	0.63967 (15)	0.61114 (17)	0.0508 (8)
C9aA	0.41478 (18)	0.69234 (18)	0.60329 (19)	0.0482 (9)
C11A	0.48739 (19)	0.63934 (18)	0.6097 (2)	0.0529 (10)
C12A	0.4482 (2)	0.5876 (2)	0.6484 (3)	0.0724 (13)
H12A	0.4129	0.5869	0.6690	0.087*
C13A	0.4629 (3)	0.5363 (2)	0.6560 (3)	0.0895 (17)
H13A	0.4364	0.5006	0.6812	0.107*
C14A	0.5153 (3)	0.5380 (2)	0.6270 (3)	0.0853 (17)
H14A	0.5256	0.5046	0.6335	0.102*
C15A	0.5534 (3)	0.5898 (3)	0.5878 (3)	0.0807 (15)
H15A	0.5883	0.5903	0.5668	0.097*
C16A	0.5395 (2)	0.6406 (2)	0.5798 (2)	0.0664 (12)
H16A	0.5656	0.6757	0.5540	0.080*
C31A	0.5478 (2)	0.86567 (19)	0.5696 (2)	0.0554 (10)
C32A	0.6058 (2)	0.9019 (2)	0.6007 (3)	0.0777 (14)
H32A	0.6157	0.8833	0.6335	0.093*
C33A	0.6505 (3)	0.9675 (3)	0.5829 (4)	0.101 (2)
H33A	0.6906	0.9921	0.6031	0.121*
C34A	0.6351 (3)	0.9944 (3)	0.5368 (4)	0.099 (2)
H34A	0.6646	1.0381	0.5259	0.118*
C35A	0.5778 (3)	0.9600 (2)	0.5053 (3)	0.0842 (15)
H35A	0.5683	0.9798	0.4733	0.101*
C36A	0.5334 (2)	0.8947 (2)	0.5215 (3)	0.0689 (12)
H36A	0.4939	0.8705	0.5002	0.083*
C41A	0.3933 (2)	0.8437 (2)	0.5901 (2)	0.0567 (10)
C42A	0.4290 (2)	0.8897 (2)	0.6340 (3)	0.0661 (12)
H42A	0.4464	0.8781	0.6666	0.079*
C43A	0.4388 (3)	0.9530 (2)	0.6296 (3)	0.0908 (18)
H43A	0.4623	0.9838	0.6598	0.109*
C44A	0.4152 (3)	0.9711 (3)	0.5825 (4)	0.095 (2)
H44A	0.4229	1.0143	0.5801	0.114*
C45A	0.3799 (3)	0.9263 (3)	0.5380 (4)	0.098 (2)
H45A	0.3639	0.9390	0.5051	0.118*
C46A	0.3682 (3)	0.8614 (3)	0.5426 (3)	0.0759 (14)
H46A	0.3433	0.8302	0.5131	0.091*
C70A	0.11759 (17)	0.55553 (16)	0.62612 (14)	0.0693 (12)
F71A	0.11285 (12)	0.49656 (13)	0.63522 (18)	0.0911 (9)
F72A	0.07987 (13)	0.54779 (16)	0.57779 (15)	0.0959 (9)
F73A	0.08628 (14)	0.56469 (16)	0.67258 (16)	0.1004 (10)
N1B	−0.09304 (16)	0.86383 (18)	0.59588 (19)	0.0636 (10)
N2B	−0.08555 (16)	0.80911 (17)	0.5864 (2)	0.0636 (9)
C3B	−0.02465 (19)	0.8256 (2)	0.5998 (2)	0.0573 (10)
C3aB	0.01298 (19)	0.8946 (2)	0.6180 (2)	0.0568 (10)
C4B	0.0777 (2)	0.9401 (2)	0.6346 (2)	0.0602 (11)
C4aB	0.0905 (2)	1.0050 (2)	0.6495 (2)	0.0652 (11)
C5B	0.1550 (2)	1.0570 (2)	0.6668 (3)	0.0777 (14)
H5B	0.1901	1.0487	0.6686	0.093*
C6B	0.1655 (3)	1.1185 (3)	0.6807 (3)	0.0916 (17)
H6B	0.2076	1.1515	0.6928	0.110*
C7B	0.1136 (3)	1.1326 (3)	0.6770 (3)	0.0891 (17)
C8B	0.0517 (3)	1.0851 (3)	0.6618 (3)	0.0851 (15)
H8B	0.0175	1.0950	0.6610	0.102*
C8aB	0.0381 (2)	1.0196 (2)	0.6467 (2)	0.0684 (12)
N9B	−0.02495 (17)	0.97586 (19)	0.6298 (2)	0.0684 (10)
C9aB	−0.0347 (2)	0.9165 (2)	0.6154 (2)	0.0597 (10)
C11B	−0.1566 (2)	0.8575 (3)	0.5826 (2)	0.0690 (12)
C12B	−0.1674 (3)	0.9092 (3)	0.5947 (3)	0.0835 (15)
H12B	−0.1342	0.9484	0.6117	0.100*
C13B	−0.2296 (3)	0.9012 (4)	0.5808 (4)	0.105 (2)
H13B	−0.2376	0.9360	0.5877	0.125*
C14B	−0.2783 (3)	0.8434 (4)	0.5574 (3)	0.107 (2)
H14B	−0.3196	0.8389	0.5487	0.128*
C15B	−0.2676 (3)	0.7924 (4)	0.5466 (3)	0.110 (2)
H15B	−0.3016	0.7527	0.5311	0.132*
C16B	−0.2060 (2)	0.7988 (3)	0.5584 (3)	0.0874 (16)
H16B	−0.1982	0.7640	0.5502	0.105*
C31B	−0.00623 (18)	0.7730 (2)	0.5936 (2)	0.0561 (10)
C32B	−0.0315 (2)	0.7297 (2)	0.5449 (2)	0.0643 (12)
H32B	−0.0566	0.7358	0.5156	0.077*
C33B	−0.0196 (2)	0.6777 (2)	0.5398 (3)	0.0739 (13)
H33B	−0.0367	0.6487	0.5072	0.089*
C34B	0.0177 (2)	0.6684 (3)	0.5830 (3)	0.0795 (14)
H34B	0.0262	0.6335	0.5793	0.095*
C35B	0.0422 (2)	0.7105 (2)	0.6315 (3)	0.0733 (13)
H35B	0.0666	0.7037	0.6611	0.088*
C36B	0.0309 (2)	0.7624 (2)	0.6363 (2)	0.0678 (12)
H36B	0.0484	0.7913	0.6690	0.081*
C41B	0.13130 (19)	0.9230 (2)	0.6355 (2)	0.0602 (11)
C42B	0.1513 (2)	0.9056 (2)	0.5831 (3)	0.0741 (13)
H42B	0.1313	0.9048	0.5464	0.089*
C43B	0.2020 (3)	0.8890 (3)	0.5853 (3)	0.0910 (16)
H43B	0.2149	0.8767	0.5501	0.109*
C44B	0.2318 (3)	0.8911 (3)	0.6381 (4)	0.096 (2)
H44B	0.2656	0.8808	0.6389	0.115*
C45B	0.2127 (3)	0.9083 (3)	0.6911 (3)	0.0896 (16)
H45B	0.2334	0.9094	0.7274	0.107*
C46B	0.1624 (2)	0.9240 (2)	0.6898 (3)	0.0793 (14)
H46B	0.1493	0.9353	0.7255	0.095*
C70B	0.1278 (2)	1.2025 (2)	0.6905 (2)	0.124 (2)
F71B	0.0745 (3)	1.2099 (4)	0.6895 (7)	0.119 (2)*	0.570 (4)
F71C	0.0875 (7)	1.2172 (7)	0.6594 (9)	0.081 (5)*	0.213 (11)
F71G	0.1343 (15)	1.2407 (10)	0.6429 (6)	0.173 (11)*	0.217 (11)
F72B	0.1715 (5)	1.2440 (3)	0.6498 (4)	0.114 (2)*	0.570 (4)
F72C	0.1892 (4)	1.2521 (6)	0.6797 (11)	0.098 (6)*	0.213 (11)
F72G	0.1810 (7)	1.2395 (9)	0.7249 (9)	0.105 (7)*	0.217 (11)
F73B	0.1585 (7)	1.2214 (5)	0.7440 (3)	0.128 (3)*	0.570 (4)
F73C	0.1147 (14)	1.2062 (10)	0.7487 (4)	0.145 (9)*	0.213 (11)
F73G	0.0775 (6)	1.1988 (7)	0.7230 (9)	0.087 (5)*	0.217 (11)
N1C	0.21615 (16)	0.63943 (16)	0.44428 (18)	0.0569 (8)
N2C	0.16535 (18)	0.57660 (17)	0.45885 (18)	0.0619 (9)
C3C	0.1906 (2)	0.5380 (2)	0.4685 (2)	0.0572 (10)
C3aC	0.2618 (2)	0.5752 (2)	0.4588 (2)	0.0587 (10)
C4C	0.3147 (2)	0.5626 (2)	0.4598 (2)	0.0628 (11)
C4aC	0.3790 (2)	0.6182 (2)	0.4483 (2)	0.0635 (11)
C5C	0.4376 (3)	0.6132 (3)	0.4472 (3)	0.0823 (14)
H5C	0.4341	0.5723	0.4550	0.099*
C6C	0.4976 (3)	0.6657 (3)	0.4351 (3)	0.0888 (16)
H6C	0.5350	0.6608	0.4350	0.107*
C7C	0.5043 (2)	0.7285 (3)	0.4227 (2)	0.0802 (15)
C8C	0.4498 (2)	0.7360 (3)	0.4233 (2)	0.0740 (13)
H8C	0.4545	0.7774	0.4149	0.089*
C8aC	0.3861 (2)	0.6817 (2)	0.4365 (2)	0.0624 (11)
N9C	0.33430 (18)	0.69336 (18)	0.43492 (18)	0.0623 (9)
C9aC	0.2758 (2)	0.6401 (2)	0.4447 (2)	0.0573 (10)
C11C	0.2027 (2)	0.6922 (2)	0.4381 (2)	0.0580 (10)
C12C	0.2485 (2)	0.7515 (2)	0.4106 (2)	0.0693 (12)
H12C	0.2884	0.7569	0.3959	0.083*
C13C	0.2346 (2)	0.8014 (2)	0.4054 (3)	0.0775 (14)
H13C	0.2653	0.8407	0.3865	0.093*
C14C	0.1771 (2)	0.7957 (2)	0.4269 (3)	0.0739 (13)
H14C	0.1690	0.8309	0.4238	0.089*
C15C	0.1321 (3)	0.7378 (3)	0.4529 (3)	0.0894 (17)
H15C	0.0921	0.7328	0.4667	0.107*
C16C	0.1444 (2)	0.6858 (2)	0.4593 (3)	0.0762 (14)
H16C	0.1133	0.6466	0.4780	0.091*
C31C	0.1459 (2)	0.4694 (2)	0.4881 (2)	0.0602 (11)
C32C	0.0813 (2)	0.4334 (2)	0.4658 (3)	0.0746 (13)
H32C	0.0680	0.4512	0.4347	0.089*
C33C	0.0370 (3)	0.3723 (3)	0.4890 (3)	0.0914 (17)
H33C	−0.0060	0.3493	0.4737	0.110*
C34C	0.0552 (3)	0.3449 (3)	0.5342 (3)	0.0907 (17)
H34C	0.0244	0.3038	0.5501	0.109*
C35C	0.1185 (3)	0.3774 (3)	0.5561 (3)	0.0819 (14)
H35C	0.1316	0.3580	0.5857	0.098*
C36C	0.1631 (3)	0.4399 (2)	0.5335 (2)	0.0728 (13)
H36C	0.2058	0.4626	0.5494	0.087*
C41C	0.3050 (2)	0.4960 (3)	0.4718 (2)	0.0699 (13)
C42C	0.2649 (3)	0.4419 (3)	0.4350 (3)	0.0791 (14)
H42C	0.2447	0.4475	0.4010	0.095*
C43C	0.2553 (4)	0.3798 (3)	0.4495 (4)	0.111 (2)
H43C	0.2286	0.3435	0.4251	0.133*
C44C	0.2850 (5)	0.3718 (4)	0.4997 (6)	0.139 (3)
H44C	0.2786	0.3301	0.5096	0.166*
C45C	0.3233 (5)	0.4243 (5)	0.5345 (5)	0.146 (3)
H45C	0.3434	0.4184	0.5685	0.175*
C46C	0.3338 (3)	0.4851 (3)	0.5220 (3)	0.108 (2)
H46C	0.3607	0.5204	0.5473	0.130*
C70C	0.5700 (2)	0.7851 (2)	0.40550 (17)	0.106 (2)
F71D	0.5704 (4)	0.8420 (3)	0.3950 (6)	0.087 (2)*	0.424 (4)
F71E	0.5630 (8)	0.8254 (8)	0.3667 (8)	0.158 (8)*	0.293 (10)
F71F	0.5795 (6)	0.7921 (8)	0.3458 (2)	0.107 (5)*	0.283 (10)
F72D	0.5907 (5)	0.7699 (4)	0.3549 (4)	0.086 (2)*	0.424 (4)
F72E	0.6123 (6)	0.7704 (6)	0.3779 (8)	0.103 (5)*	0.293 (10)
F72F	0.6156 (5)	0.7710 (8)	0.4265 (8)	0.119 (5)*	0.283 (10)
F73D	0.6158 (4)	0.7978 (8)	0.4478 (4)	0.127 (3)*	0.424 (4)
F73E	0.6063 (5)	0.8257 (7)	0.4503 (4)	0.093 (4)*	0.293 (10)
F73F	0.5861 (7)	0.8445 (4)	0.4279 (8)	0.106 (5)*	0.283 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1A	0.0491 (17)	0.0451 (17)	0.073 (2)	0.0265 (15)	0.0021 (17)	0.0049 (17)
N2A	0.0507 (17)	0.0443 (17)	0.077 (2)	0.0253 (15)	0.0052 (18)	0.0028 (17)
C3A	0.051 (2)	0.044 (2)	0.062 (3)	0.0245 (18)	0.001 (2)	0.0015 (19)
C3aA	0.052 (2)	0.045 (2)	0.052 (2)	0.0269 (17)	−0.0035 (19)	0.0012 (18)
C4A	0.052 (2)	0.047 (2)	0.053 (2)	0.0293 (18)	−0.0018 (19)	0.0011 (18)
C4aA	0.052 (2)	0.057 (2)	0.053 (2)	0.0315 (19)	−0.0041 (18)	−0.0007 (19)
C5A	0.066 (3)	0.062 (3)	0.090 (3)	0.044 (2)	−0.003 (3)	−0.002 (3)
C6A	0.052 (2)	0.074 (3)	0.094 (4)	0.036 (2)	0.003 (2)	0.001 (3)
C7A	0.047 (2)	0.066 (3)	0.063 (3)	0.0281 (19)	−0.001 (2)	−0.002 (2)
C8A	0.058 (2)	0.053 (2)	0.055 (2)	0.0252 (19)	0.002 (2)	−0.002 (2)
C8aA	0.048 (2)	0.050 (2)	0.046 (2)	0.0255 (18)	−0.0034 (17)	−0.0036 (18)
N9A	0.0471 (18)	0.0454 (16)	0.060 (2)	0.0233 (15)	0.0012 (16)	0.0027 (16)
C9aA	0.048 (2)	0.050 (2)	0.051 (2)	0.0279 (18)	−0.0045 (18)	0.0005 (18)
C11A	0.050 (2)	0.043 (2)	0.068 (3)	0.0255 (18)	−0.011 (2)	−0.005 (2)
C12A	0.073 (3)	0.058 (3)	0.092 (4)	0.036 (2)	0.004 (3)	0.018 (3)
C13A	0.091 (4)	0.063 (3)	0.114 (5)	0.038 (3)	−0.009 (3)	0.015 (3)
C14A	0.077 (3)	0.055 (3)	0.132 (5)	0.040 (3)	−0.027 (4)	−0.010 (3)
C15A	0.079 (3)	0.073 (3)	0.110 (4)	0.053 (3)	−0.015 (3)	−0.012 (3)
C16A	0.061 (3)	0.067 (3)	0.080 (3)	0.038 (2)	−0.014 (2)	−0.004 (2)
C31A	0.054 (2)	0.046 (2)	0.070 (3)	0.0279 (19)	0.008 (2)	−0.002 (2)
C32A	0.069 (3)	0.055 (3)	0.104 (4)	0.028 (2)	−0.009 (3)	−0.005 (3)
C33A	0.062 (3)	0.063 (3)	0.164 (7)	0.022 (3)	−0.013 (4)	−0.017 (4)
C34A	0.094 (4)	0.052 (3)	0.150 (6)	0.037 (3)	0.025 (4)	0.014 (4)
C35A	0.097 (4)	0.061 (3)	0.097 (4)	0.041 (3)	0.013 (3)	0.015 (3)
C36A	0.075 (3)	0.048 (2)	0.083 (3)	0.030 (2)	0.010 (3)	0.009 (2)
C41A	0.054 (2)	0.055 (2)	0.069 (3)	0.034 (2)	0.008 (2)	0.008 (2)
C42A	0.069 (3)	0.053 (2)	0.077 (3)	0.031 (2)	0.007 (3)	0.001 (2)
C43A	0.095 (4)	0.053 (3)	0.126 (5)	0.037 (3)	0.031 (4)	−0.001 (3)
C44A	0.095 (4)	0.055 (3)	0.147 (6)	0.047 (3)	0.038 (4)	0.031 (4)
C45A	0.094 (4)	0.093 (4)	0.133 (6)	0.067 (4)	0.014 (4)	0.051 (4)
C46A	0.077 (3)	0.079 (3)	0.084 (4)	0.048 (3)	−0.003 (3)	0.018 (3)
C70A	0.052 (2)	0.076 (3)	0.078 (3)	0.030 (2)	0.009 (3)	−0.002 (3)
F71A	0.0590 (15)	0.0711 (17)	0.129 (3)	0.0219 (13)	0.0196 (16)	0.0146 (17)
F72A	0.0549 (15)	0.115 (2)	0.093 (2)	0.0238 (15)	−0.0140 (16)	0.0013 (18)
F73A	0.0753 (17)	0.117 (2)	0.101 (2)	0.0421 (17)	0.0278 (18)	−0.005 (2)
N1B	0.0466 (19)	0.066 (2)	0.075 (3)	0.0258 (17)	−0.0028 (18)	−0.003 (2)
N2B	0.051 (2)	0.063 (2)	0.074 (2)	0.0265 (17)	−0.0053 (18)	−0.0013 (19)
C3B	0.048 (2)	0.065 (3)	0.056 (2)	0.0257 (19)	0.004 (2)	0.006 (2)
C3aB	0.052 (2)	0.063 (2)	0.056 (2)	0.029 (2)	0.004 (2)	0.008 (2)
C4B	0.052 (2)	0.069 (3)	0.052 (2)	0.025 (2)	0.000 (2)	0.004 (2)
C4aB	0.061 (3)	0.065 (3)	0.061 (3)	0.025 (2)	0.003 (2)	0.007 (2)
C5B	0.061 (3)	0.072 (3)	0.086 (4)	0.023 (2)	0.002 (3)	0.005 (3)
C6B	0.077 (3)	0.065 (3)	0.117 (5)	0.023 (3)	−0.005 (3)	−0.013 (3)
C7B	0.098 (4)	0.063 (3)	0.101 (5)	0.036 (3)	0.001 (3)	−0.012 (3)
C8B	0.085 (3)	0.070 (3)	0.094 (4)	0.034 (3)	−0.006 (3)	−0.016 (3)
C8aB	0.072 (3)	0.063 (3)	0.067 (3)	0.031 (2)	0.005 (2)	0.004 (2)
N9B	0.060 (2)	0.071 (2)	0.074 (3)	0.0323 (19)	−0.001 (2)	−0.008 (2)
C9aB	0.054 (2)	0.068 (3)	0.055 (2)	0.028 (2)	0.002 (2)	0.001 (2)
C11B	0.062 (3)	0.088 (3)	0.066 (3)	0.044 (3)	0.001 (2)	0.001 (3)
C12B	0.075 (3)	0.093 (3)	0.096 (4)	0.052 (3)	−0.011 (3)	−0.008 (3)
C13B	0.085 (4)	0.127 (5)	0.127 (6)	0.071 (4)	−0.011 (4)	−0.013 (5)
C14B	0.080 (4)	0.172 (7)	0.094 (4)	0.084 (5)	−0.026 (3)	−0.039 (4)
C15B	0.070 (3)	0.161 (6)	0.111 (5)	0.066 (4)	−0.026 (3)	−0.062 (5)
C16B	0.067 (3)	0.103 (4)	0.097 (4)	0.047 (3)	−0.021 (3)	−0.035 (3)
C31B	0.042 (2)	0.056 (2)	0.063 (3)	0.0190 (18)	0.012 (2)	0.010 (2)
C32B	0.047 (2)	0.067 (3)	0.070 (3)	0.022 (2)	0.009 (2)	0.002 (2)
C33B	0.063 (3)	0.066 (3)	0.084 (3)	0.026 (2)	0.018 (3)	−0.007 (3)
C34B	0.066 (3)	0.074 (3)	0.105 (4)	0.040 (3)	0.022 (3)	0.013 (3)
C35B	0.068 (3)	0.062 (3)	0.092 (4)	0.034 (2)	0.005 (3)	0.015 (3)
C36B	0.055 (2)	0.070 (3)	0.074 (3)	0.028 (2)	0.002 (2)	0.011 (2)
C41B	0.040 (2)	0.060 (2)	0.066 (3)	0.0141 (18)	0.005 (2)	0.006 (2)
C42B	0.065 (3)	0.083 (3)	0.069 (3)	0.034 (2)	0.009 (3)	0.012 (3)
C43B	0.082 (4)	0.093 (4)	0.100 (5)	0.045 (3)	0.028 (4)	0.006 (3)
C44B	0.058 (3)	0.083 (4)	0.142 (7)	0.031 (3)	−0.002 (4)	0.007 (4)
C45B	0.068 (3)	0.096 (4)	0.104 (5)	0.041 (3)	−0.024 (3)	−0.006 (3)
C46B	0.069 (3)	0.076 (3)	0.084 (4)	0.029 (2)	−0.004 (3)	−0.002 (3)
C70B	0.111 (5)	0.135 (6)	0.121 (6)	0.058 (5)	−0.013 (5)	−0.021 (5)
N1C	0.0521 (19)	0.0561 (19)	0.066 (2)	0.0295 (16)	0.0048 (17)	0.0045 (17)
N2C	0.071 (2)	0.060 (2)	0.061 (2)	0.0376 (19)	0.0049 (19)	0.0055 (18)
C3C	0.065 (3)	0.063 (2)	0.053 (2)	0.039 (2)	−0.003 (2)	−0.002 (2)
C3aC	0.072 (3)	0.064 (2)	0.048 (2)	0.041 (2)	−0.002 (2)	0.000 (2)
C4C	0.073 (3)	0.082 (3)	0.049 (2)	0.050 (3)	−0.012 (2)	−0.008 (2)
C4aC	0.061 (3)	0.085 (3)	0.055 (3)	0.044 (2)	−0.009 (2)	−0.008 (2)
C5C	0.088 (4)	0.112 (4)	0.072 (3)	0.069 (4)	−0.011 (3)	−0.004 (3)
C6C	0.064 (3)	0.128 (5)	0.084 (4)	0.055 (4)	−0.014 (3)	−0.019 (4)
C7C	0.060 (3)	0.113 (4)	0.059 (3)	0.036 (3)	−0.009 (2)	−0.019 (3)
C8C	0.059 (3)	0.091 (3)	0.066 (3)	0.033 (3)	−0.007 (2)	−0.015 (3)
C8aC	0.058 (3)	0.079 (3)	0.054 (2)	0.037 (2)	−0.009 (2)	−0.016 (2)
N9C	0.063 (2)	0.072 (2)	0.059 (2)	0.039 (2)	−0.0018 (18)	−0.0020 (18)
C9aC	0.059 (3)	0.067 (3)	0.050 (2)	0.034 (2)	0.002 (2)	−0.005 (2)
C11C	0.062 (2)	0.058 (2)	0.057 (2)	0.032 (2)	0.004 (2)	−0.001 (2)
C12C	0.068 (3)	0.069 (3)	0.080 (3)	0.040 (2)	0.022 (3)	0.015 (3)
C13C	0.071 (3)	0.059 (3)	0.101 (4)	0.031 (2)	0.025 (3)	0.019 (3)
C14C	0.075 (3)	0.062 (3)	0.096 (4)	0.043 (2)	0.015 (3)	0.014 (3)
C15C	0.070 (3)	0.082 (3)	0.129 (5)	0.047 (3)	0.037 (3)	0.031 (4)
C16C	0.058 (3)	0.054 (2)	0.117 (4)	0.028 (2)	0.015 (3)	0.027 (3)
C31C	0.067 (3)	0.062 (3)	0.064 (3)	0.041 (2)	0.001 (2)	−0.004 (2)
C32C	0.078 (3)	0.070 (3)	0.085 (3)	0.043 (3)	−0.007 (3)	−0.002 (3)
C33C	0.082 (3)	0.067 (3)	0.115 (5)	0.029 (3)	−0.016 (3)	−0.011 (3)
C34C	0.101 (4)	0.064 (3)	0.100 (5)	0.035 (3)	0.011 (4)	−0.005 (3)
C35C	0.103 (4)	0.064 (3)	0.081 (4)	0.044 (3)	0.007 (3)	0.007 (3)
C36C	0.091 (3)	0.079 (3)	0.063 (3)	0.053 (3)	0.003 (3)	0.002 (3)
C41C	0.079 (3)	0.085 (3)	0.067 (3)	0.057 (3)	−0.011 (3)	0.001 (3)
C42C	0.089 (3)	0.085 (3)	0.078 (3)	0.054 (3)	0.005 (3)	−0.012 (3)
C43C	0.119 (5)	0.083 (4)	0.150 (7)	0.065 (4)	0.032 (5)	−0.004 (4)
C44C	0.137 (6)	0.110 (6)	0.213 (10)	0.095 (5)	0.011 (7)	0.040 (7)
C45C	0.161 (7)	0.128 (6)	0.173 (9)	0.090 (6)	−0.035 (7)	0.039 (7)
C46C	0.112 (4)	0.108 (4)	0.118 (5)	0.065 (4)	−0.030 (4)	0.016 (4)
C70C	0.066 (3)	0.184 (7)	0.075 (4)	0.067 (4)	−0.007 (3)	−0.009 (4)

Geometric parameters (Å, º)

N1A—C9aA	1.380 (5)	C32B—C33B	1.372 (7)
N1A—N2A	1.382 (4)	C32B—H32B	0.9300
N1A—C11A	1.409 (5)	C33B—C34B	1.376 (8)
N2A—C3A	1.317 (5)	C33B—H33B	0.9300
C3A—C3aA	1.442 (5)	C34B—C35B	1.369 (8)
C3A—C31A	1.485 (6)	C34B—H34B	0.9300
C3aA—C4A	1.379 (5)	C35B—C36B	1.361 (7)
C3aA—C9aA	1.415 (5)	C35B—H35B	0.9300
C4A—C4aA	1.413 (5)	C36B—H36B	0.9300
C4A—C41A	1.499 (5)	C41B—C42B	1.381 (7)
C4aA—C5A	1.428 (6)	C41B—C46B	1.396 (7)
C4aA—C8aA	1.436 (5)	C42B—C43B	1.412 (8)
C5A—C6A	1.356 (6)	C42B—H42B	0.9300
C5A—H5A	0.9300	C43B—C44B	1.346 (9)
C6A—C7A	1.391 (6)	C43B—H43B	0.9300
C6A—H6A	0.9300	C44B—C45B	1.382 (9)
C7A—C8A	1.358 (6)	C44B—H44B	0.9300
C7A—C70A	1.487 (5)	C45B—C46B	1.387 (8)
C8A—C8aA	1.428 (5)	C45B—H45B	0.9300
C8A—H8A	0.9300	C46B—H46B	0.9300
C8aA—N9A	1.359 (5)	C70B—F72C	1.333 (2)
N9A—C9aA	1.323 (5)	C70B—F71B	1.333 (2)
C11A—C16A	1.366 (6)	C70B—F73C	1.336 (2)
C11A—C12A	1.383 (6)	C70B—F72G	1.336 (2)
C12A—C13A	1.407 (7)	C70B—F71G	1.336 (2)
C12A—H12A	0.9300	C70B—F73B	1.336 (2)
C13A—C14A	1.360 (8)	C70B—F71C	1.337 (2)
C13A—H13A	0.9300	C70B—F72B	1.337 (2)
C14A—C15A	1.385 (8)	C70B—F73G	1.338 (2)
C14A—H14A	0.9300	N1C—C9aC	1.378 (5)
C15A—C16A	1.383 (6)	N1C—N2C	1.380 (5)
C15A—H15A	0.9300	N1C—C11C	1.416 (5)
C16A—H16A	0.9300	N2C—C3C	1.312 (5)
C31A—C32A	1.366 (6)	C3C—C3aC	1.450 (6)
C31A—C36A	1.387 (7)	C3C—C31C	1.467 (6)
C32A—C33A	1.404 (8)	C3aC—C4C	1.397 (6)
C32A—H32A	0.9300	C3aC—C9aC	1.410 (6)
C33A—C34A	1.335 (9)	C4C—C4aC	1.427 (7)
C33A—H33A	0.9300	C4C—C41C	1.473 (7)
C34A—C35A	1.352 (9)	C4aC—C5C	1.423 (6)
C34A—H34A	0.9300	C4aC—C8aC	1.424 (7)
C35A—C36A	1.389 (7)	C5C—C6C	1.343 (8)
C35A—H35A	0.9300	C5C—H5C	0.9300
C36A—H36A	0.9300	C6C—C7C	1.414 (8)
C41A—C46A	1.360 (7)	C6C—H6C	0.9300
C41A—C42A	1.374 (7)	C7C—C8C	1.363 (7)
C42A—C43A	1.375 (7)	C7C—C70C	1.482 (7)
C42A—H42A	0.9300	C8C—C8aC	1.414 (6)
C43A—C44A	1.338 (9)	C8C—H8C	0.9300
C43A—H43A	0.9300	C8aC—N9C	1.361 (5)
C44A—C45A	1.368 (9)	N9C—C9aC	1.321 (5)
C44A—H44A	0.9300	C11C—C16C	1.368 (6)
C45A—C46A	1.397 (8)	C11C—C12C	1.391 (6)
C45A—H45A	0.9300	C12C—C13C	1.354 (6)
C46A—H46A	0.9300	C12C—H12C	0.9300
C70A—F71A	1.334 (2)	C13C—C14C	1.361 (6)
C70A—F73A	1.336 (5)	C13C—H13C	0.9300
C70A—F72A	1.336 (5)	C14C—C15C	1.352 (7)
N1B—C9aB	1.364 (5)	C14C—H14C	0.9300
N1B—N2B	1.383 (5)	C15C—C16C	1.379 (7)
N1B—C11B	1.440 (5)	C15C—H15C	0.9300
N2B—C3B	1.302 (5)	C16C—H16C	0.9300
C3B—C3aB	1.447 (6)	C31C—C36C	1.381 (6)
C3B—C31B	1.488 (6)	C31C—C32C	1.394 (7)
C3aB—C4B	1.387 (6)	C32C—C33C	1.371 (7)
C3aB—C9aB	1.434 (6)	C32C—H32C	0.9300
C4B—C4aB	1.421 (6)	C33C—C34C	1.362 (9)
C4B—C41B	1.485 (6)	C33C—H33C	0.9300
C4aB—C8aB	1.419 (7)	C34C—C35C	1.362 (8)
C4aB—C5B	1.428 (6)	C34C—H34C	0.9300
C5B—C6B	1.359 (7)	C35C—C36C	1.388 (7)
C5B—H5B	0.9300	C35C—H35C	0.9300
C6B—C7B	1.401 (8)	C36C—H36C	0.9300
C6B—H6B	0.9300	C41C—C46C	1.384 (8)
C7B—C8B	1.348 (7)	C41C—C42C	1.391 (7)
C7B—C70B	1.517 (7)	C42C—C43C	1.382 (8)
C8B—C8aB	1.431 (7)	C42C—H42C	0.9300
C8B—H8B	0.9300	C43C—C44C	1.369 (12)
C8aB—N9B	1.353 (5)	C43C—H43C	0.9300
N9B—C9aB	1.320 (6)	C44C—C45C	1.337 (12)
C11B—C12B	1.370 (7)	C44C—H44C	0.9300
C11B—C16B	1.378 (7)	C45C—C46C	1.336 (10)
C12B—C13B	1.396 (8)	C45C—H45C	0.9300
C12B—H12B	0.9300	C46C—H46C	0.9300
C13B—C14B	1.353 (9)	C70C—F73F	1.332 (2)
C13B—H13B	0.9300	C70C—F72D	1.335 (2)
C14B—C15B	1.350 (9)	C70C—F71F	1.336 (2)
C14B—H14B	0.9300	C70C—F73D	1.336 (2)
C15B—C16B	1.387 (7)	C70C—F73E	1.337 (2)
C15B—H15B	0.9300	C70C—F71D	1.337 (2)
C16B—H16B	0.9300	C70C—F72E	1.338 (2)
C31B—C36B	1.383 (6)	C70C—F71E	1.338 (2)
C31B—C32B	1.389 (6)	C70C—F72F	1.339 (2)
C9aA—N1A—N2A	110.1 (3)	C32B—C33B—C34B	120.0 (5)
C9aA—N1A—C11A	131.3 (3)	C32B—C33B—H33B	120.0
N2A—N1A—C11A	118.5 (3)	C34B—C33B—H33B	120.0
C3A—N2A—N1A	107.8 (3)	C35B—C34B—C33B	120.1 (5)
N2A—C3A—C3aA	110.5 (3)	C35B—C34B—H34B	120.0
N2A—C3A—C31A	118.8 (3)	C33B—C34B—H34B	120.0
C3aA—C3A—C31A	130.7 (3)	C36B—C35B—C34B	119.9 (5)
C4A—C3aA—C9aA	118.7 (3)	C36B—C35B—H35B	120.0
C4A—C3aA—C3A	136.7 (3)	C34B—C35B—H35B	120.0
C9aA—C3aA—C3A	104.6 (3)	C35B—C36B—C31B	121.2 (5)
C3aA—C4A—C4aA	116.4 (3)	C35B—C36B—H36B	119.4
C3aA—C4A—C41A	122.5 (3)	C31B—C36B—H36B	119.4
C4aA—C4A—C41A	121.1 (3)	C42B—C41B—C46B	118.6 (4)
C4A—C4aA—C5A	122.8 (4)	C42B—C41B—C4B	121.1 (4)
C4A—C4aA—C8aA	119.5 (3)	C46B—C41B—C4B	120.3 (4)
C5A—C4aA—C8aA	117.7 (4)	C41B—C42B—C43B	120.0 (5)
C6A—C5A—C4aA	121.5 (4)	C41B—C42B—H42B	120.0
C6A—C5A—H5A	119.3	C43B—C42B—H42B	120.0
C4aA—C5A—H5A	119.3	C44B—C43B—C42B	120.3 (6)
C5A—C6A—C7A	120.4 (4)	C44B—C43B—H43B	119.8
C5A—C6A—H6A	119.8	C42B—C43B—H43B	119.8
C7A—C6A—H6A	119.8	C43B—C44B—C45B	120.8 (5)
C8A—C7A—C6A	121.3 (4)	C43B—C44B—H44B	119.6
C8A—C7A—C70A	121.2 (4)	C45B—C44B—H44B	119.6
C6A—C7A—C70A	117.5 (3)	C44B—C45B—C46B	119.5 (6)
C7A—C8A—C8aA	120.5 (4)	C44B—C45B—H45B	120.2
C7A—C8A—H8A	119.7	C46B—C45B—H45B	120.2
C8aA—C8A—H8A	119.7	C45B—C46B—C41B	120.7 (6)
N9A—C8aA—C8A	117.4 (3)	C45B—C46B—H46B	119.6
N9A—C8aA—C4aA	124.0 (3)	C41B—C46B—H46B	119.6
C8A—C8aA—C4aA	118.6 (3)	F72C—C70B—F73C	107.3 (7)
C9aA—N9A—C8aA	113.4 (3)	F72G—C70B—F71G	105.1 (7)
N9A—C9aA—N1A	125.3 (3)	F71B—C70B—F73B	110.5 (5)
N9A—C9aA—C3aA	127.8 (3)	F72C—C70B—F71C	105.7 (6)
N1A—C9aA—C3aA	106.9 (3)	F73C—C70B—F71C	105.5 (7)
C16A—C11A—C12A	120.7 (4)	F71B—C70B—F72B	108.4 (5)
C16A—C11A—N1A	119.6 (4)	F73B—C70B—F72B	105.7 (5)
C12A—C11A—N1A	119.7 (4)	F72G—C70B—F73G	103.4 (6)
C11A—C12A—C13A	118.5 (5)	F71G—C70B—F73G	105.7 (7)
C11A—C12A—H12A	120.7	F72C—C70B—C7B	117.2 (8)
C13A—C12A—H12A	120.7	F71B—C70B—C7B	114.6 (5)
C14A—C13A—C12A	120.8 (5)	F73C—C70B—C7B	108.9 (9)
C14A—C13A—H13A	119.6	F72G—C70B—C7B	115.9 (9)
C12A—C13A—H13A	119.6	F71G—C70B—C7B	116.6 (10)
C13A—C14A—C15A	119.6 (4)	F73B—C70B—C7B	108.6 (6)
C13A—C14A—H14A	120.2	F71C—C70B—C7B	111.6 (7)
C15A—C14A—H14A	120.2	F72B—C70B—C7B	108.7 (5)
C16A—C15A—C14A	120.1 (5)	F73G—C70B—C7B	108.8 (7)
C16A—C15A—H15A	119.9	C9aC—N1C—N2C	109.5 (3)
C14A—C15A—H15A	119.9	C9aC—N1C—C11C	130.3 (3)
C11A—C16A—C15A	120.2 (5)	N2C—N1C—C11C	119.7 (3)
C11A—C16A—H16A	119.9	C3C—N2C—N1C	108.9 (3)
C15A—C16A—H16A	119.9	C3C—N2C—F72A	99.7 (3)
C32A—C31A—C36A	119.4 (4)	N1C—N2C—F72A	122.2 (3)
C32A—C31A—C3A	121.3 (4)	C3C—N2C—C70A	87.5 (3)
C36A—C31A—C3A	119.3 (4)	N1C—N2C—C70A	113.7 (3)
C31A—C32A—C33A	119.6 (5)	N2C—C3C—C3aC	109.6 (4)
C31A—C32A—H32A	120.2	N2C—C3C—C31C	118.5 (4)
C33A—C32A—H32A	120.2	C3aC—C3C—C31C	131.9 (4)
C34A—C33A—C32A	119.8 (6)	C4C—C3aC—C9aC	118.1 (4)
C34A—C33A—H33A	120.1	C4C—C3aC—C3C	137.2 (4)
C32A—C33A—H33A	120.1	C9aC—C3aC—C3C	104.7 (3)
C33A—C34A—C35A	122.1 (5)	C3aC—C4C—C4aC	116.1 (4)
C33A—C34A—H34A	119.0	C3aC—C4C—C41C	122.3 (4)
C35A—C34A—H34A	119.0	C4aC—C4C—C41C	121.6 (4)
C34A—C35A—C36A	119.2 (6)	C5C—C4aC—C8aC	117.4 (4)
C34A—C35A—H35A	120.4	C5C—C4aC—C4C	122.7 (5)
C36A—C35A—H35A	120.4	C8aC—C4aC—C4C	119.9 (4)
C31A—C36A—C35A	120.0 (5)	C6C—C5C—C4aC	122.1 (5)
C31A—C36A—H36A	120.0	C6C—C5C—H5C	118.9
C35A—C36A—H36A	120.0	C4aC—C5C—H5C	118.9
C46A—C41A—C42A	119.7 (4)	C5C—C6C—C7C	120.2 (5)
C46A—C41A—C4A	120.3 (4)	C5C—C6C—H6C	119.9
C42A—C41A—C4A	120.0 (4)	C7C—C6C—H6C	119.9
C41A—C42A—C43A	119.6 (5)	C8C—C7C—C6C	120.0 (5)
C41A—C42A—H42A	120.2	C8C—C7C—C70C	119.9 (5)
C43A—C42A—H42A	120.2	C6C—C7C—C70C	120.0 (5)
C44A—C43A—C42A	121.2 (6)	C7C—C8C—C8aC	120.8 (5)
C44A—C43A—H43A	119.4	C7C—C8C—H8C	119.6
C42A—C43A—H43A	119.4	C8aC—C8C—H8C	119.6
C43A—C44A—C45A	120.3 (5)	N9C—C8aC—C8C	116.9 (4)
C43A—C44A—H44A	119.9	N9C—C8aC—C4aC	123.7 (4)
C45A—C44A—H44A	119.9	C8C—C8aC—C4aC	119.4 (4)
C44A—C45A—C46A	119.2 (5)	C9aC—N9C—C8aC	114.1 (3)
C44A—C45A—H45A	120.4	N9C—C9aC—N1C	124.6 (4)
C46A—C45A—H45A	120.4	N9C—C9aC—C3aC	128.1 (4)
C41A—C46A—C45A	120.0 (6)	N1C—C9aC—C3aC	107.3 (4)
C41A—C46A—H46A	120.0	C16C—C11C—C12C	118.9 (4)
C45A—C46A—H46A	120.0	C16C—C11C—N1C	120.5 (4)
F71A—C70A—F73A	106.0 (3)	C12C—C11C—N1C	120.6 (4)
F71A—C70A—F72A	105.7 (3)	C13C—C12C—C11C	119.5 (4)
F73A—C70A—F72A	105.3 (3)	C13C—C12C—H12C	120.2
F71A—C70A—C7A	114.0 (3)	C11C—C12C—H12C	120.2
F73A—C70A—C7A	112.7 (3)	C12C—C13C—C14C	122.0 (4)
F72A—C70A—C7A	112.4 (3)	C12C—C13C—H13C	119.0
F71A—C70A—N2C	98.5 (2)	C14C—C13C—H13C	119.0
F73A—C70A—N2C	150.5 (2)	C15C—C14C—C13C	118.5 (4)
F72A—C70A—N2C	51.10 (18)	C15C—C14C—H14C	120.7
C7A—C70A—N2C	70.3 (2)	C13C—C14C—H14C	120.7
C70A—F72A—N2C	109.7 (2)	C14C—C15C—C16C	121.3 (4)
C9aB—N1B—N2B	110.3 (3)	C14C—C15C—H15C	119.4
C9aB—N1B—C11B	131.6 (4)	C16C—C15C—H15C	119.4
N2B—N1B—C11B	118.0 (3)	C11C—C16C—C15C	119.7 (4)
C3B—N2B—N1B	108.2 (3)	C11C—C16C—H16C	120.1
N2B—C3B—C3aB	110.8 (4)	C15C—C16C—H16C	120.1
N2B—C3B—C31B	117.0 (4)	C36C—C31C—C32C	116.9 (4)
C3aB—C3B—C31B	132.2 (4)	C36C—C31C—C3C	122.1 (4)
C4B—C3aB—C9aB	118.4 (4)	C32C—C31C—C3C	120.7 (4)
C4B—C3aB—C3B	138.0 (4)	C33C—C32C—C31C	120.9 (5)
C9aB—C3aB—C3B	103.6 (3)	C33C—C32C—H32C	119.6
C3aB—C4B—C4aB	116.3 (4)	C31C—C32C—H32C	119.6
C3aB—C4B—C41B	122.2 (4)	C34C—C33C—C32C	120.8 (5)
C4aB—C4B—C41B	121.4 (4)	C34C—C33C—H33C	119.6
C8aB—C4aB—C4B	119.5 (4)	C32C—C33C—H33C	119.6
C8aB—C4aB—C5B	118.1 (4)	C33C—C34C—C35C	120.2 (5)
C4B—C4aB—C5B	122.3 (4)	C33C—C34C—H34C	119.9
C6B—C5B—C4aB	120.8 (5)	C35C—C34C—H34C	119.9
C6B—C5B—H5B	119.6	C34C—C35C—C36C	119.1 (5)
C4aB—C5B—H5B	119.6	C34C—C35C—H35C	120.5
C5B—C6B—C7B	120.5 (5)	C36C—C35C—H35C	120.5
C5B—C6B—H6B	119.7	C31C—C36C—C35C	122.1 (5)
C7B—C6B—H6B	119.7	C31C—C36C—H36C	119.0
C8B—C7B—C6B	121.1 (5)	C35C—C36C—H36C	119.0
C8B—C7B—C70B	119.8 (5)	C46C—C41C—C42C	118.0 (5)
C6B—C7B—C70B	119.1 (5)	C46C—C41C—C4C	120.2 (5)
C7B—C8B—C8aB	120.4 (5)	C42C—C41C—C4C	121.7 (4)
C7B—C8B—H8B	119.8	C43C—C42C—C41C	119.6 (6)
C8aB—C8B—H8B	119.8	C43C—C42C—H42C	120.2
N9B—C8aB—C4aB	124.7 (4)	C41C—C42C—H42C	120.2
N9B—C8aB—C8B	116.3 (4)	C44C—C43C—C42C	120.0 (7)
C4aB—C8aB—C8B	119.0 (4)	C44C—C43C—H43C	120.0
C9aB—N9B—C8aB	114.0 (4)	C42C—C43C—H43C	120.0
N9B—C9aB—N1B	126.0 (4)	C45C—C44C—C43C	119.6 (7)
N9B—C9aB—C3aB	127.0 (4)	C45C—C44C—H44C	120.2
N1B—C9aB—C3aB	107.0 (4)	C43C—C44C—H44C	120.2
C12B—C11B—C16B	121.1 (4)	C46C—C45C—C44C	122.1 (8)
C12B—C11B—N1B	119.9 (4)	C46C—C45C—H45C	119.0
C16B—C11B—N1B	119.0 (4)	C44C—C45C—H45C	119.0
C11B—C12B—C13B	118.1 (6)	C45C—C46C—C41C	120.7 (7)
C11B—C12B—H12B	120.9	C45C—C46C—H46C	119.7
C13B—C12B—H12B	120.9	C41C—C46C—H46C	119.7
C14B—C13B—C12B	120.9 (6)	F73F—C70C—F71F	107.3 (6)
C14B—C13B—H13B	119.5	F72D—C70C—F73D	106.9 (6)
C12B—C13B—H13B	119.5	F72D—C70C—F71D	107.0 (5)
C15B—C14B—C13B	120.5 (5)	F73D—C70C—F71D	107.0 (6)
C15B—C14B—H14B	119.7	F73E—C70C—F72E	103.4 (6)
C13B—C14B—H14B	119.7	F73E—C70C—F71E	103.6 (6)
C14B—C15B—C16B	120.5 (6)	F72E—C70C—F71E	104.3 (6)
C14B—C15B—H15B	119.8	F73F—C70C—F72F	106.2 (6)
C16B—C15B—H15B	119.8	F71F—C70C—F72F	105.6 (6)
C11B—C16B—C15B	118.9 (5)	F73F—C70C—C7C	117.2 (6)
C11B—C16B—H16B	120.6	F72D—C70C—C7C	109.1 (5)
C15B—C16B—H16B	120.6	F71F—C70C—C7C	113.4 (6)
C36B—C31B—C32B	118.4 (4)	F73D—C70C—C7C	111.7 (6)
C36B—C31B—C3B	123.0 (4)	F73E—C70C—C7C	116.3 (6)
C32B—C31B—C3B	118.4 (4)	F71D—C70C—C7C	114.7 (5)
C33B—C32B—C31B	120.3 (5)	F72E—C70C—C7C	116.8 (6)
C33B—C32B—H32B	119.9	F71E—C70C—C7C	110.9 (8)
C31B—C32B—H32B	119.9	F72F—C70C—C7C	106.4 (7)
C9aA—N1A—N2A—C3A	0.0 (5)	C34B—C35B—C36B—C31B	1.2 (7)
C11A—N1A—N2A—C3A	−179.0 (4)	C32B—C31B—C36B—C35B	−0.5 (6)
N1A—N2A—C3A—C3aA	1.0 (5)	C3B—C31B—C36B—C35B	174.6 (4)
N1A—N2A—C3A—C31A	−178.7 (4)	C3aB—C4B—C41B—C42B	63.2 (6)
N2A—C3A—C3aA—C4A	177.3 (5)	C4aB—C4B—C41B—C42B	−115.3 (5)
C31A—C3A—C3aA—C4A	−3.1 (8)	C3aB—C4B—C41B—C46B	−116.6 (5)
N2A—C3A—C3aA—C9aA	−1.6 (5)	C4aB—C4B—C41B—C46B	65.0 (6)
C31A—C3A—C3aA—C9aA	178.0 (4)	C46B—C41B—C42B—C43B	0.2 (7)
C9aA—C3aA—C4A—C4aA	−3.9 (6)	C4B—C41B—C42B—C43B	−179.5 (4)
C3A—C3aA—C4A—C4aA	177.4 (5)	C41B—C42B—C43B—C44B	−1.0 (8)
C9aA—C3aA—C4A—C41A	175.4 (4)	C42B—C43B—C44B—C45B	1.0 (9)
C3A—C3aA—C4A—C41A	−3.4 (8)	C43B—C44B—C45B—C46B	−0.3 (9)
C3aA—C4A—C4aA—C5A	−179.0 (4)	C44B—C45B—C46B—C41B	−0.5 (8)
C41A—C4A—C4aA—C5A	1.7 (6)	C42B—C41B—C46B—C45B	0.5 (7)
C3aA—C4A—C4aA—C8aA	1.4 (6)	C4B—C41B—C46B—C45B	−179.8 (4)
C41A—C4A—C4aA—C8aA	−177.9 (4)	C8B—C7B—C70B—F72C	−151.7 (13)
C4A—C4aA—C5A—C6A	178.5 (5)	C6B—C7B—C70B—F72C	28.3 (14)
C8aA—C4aA—C5A—C6A	−1.9 (7)	C8B—C7B—C70B—F71B	4.1 (10)
C4aA—C5A—C6A—C7A	0.9 (8)	C6B—C7B—C70B—F71B	−176.0 (9)
C5A—C6A—C7A—C8A	0.5 (8)	C8B—C7B—C70B—F73C	86.4 (14)
C5A—C6A—C7A—C70A	179.9 (4)	C6B—C7B—C70B—F73C	−93.7 (14)
C6A—C7A—C8A—C8aA	−0.9 (7)	C8B—C7B—C70B—F72G	157.1 (13)
C70A—C7A—C8A—C8aA	179.7 (4)	C6B—C7B—C70B—F72G	−23.0 (14)
C7A—C8A—C8aA—N9A	179.8 (4)	C8B—C7B—C70B—F71G	−78.3 (16)
C7A—C8A—C8aA—C4aA	−0.1 (6)	C6B—C7B—C70B—F71G	101.6 (16)
C4A—C4aA—C8aA—N9A	1.1 (6)	C8B—C7B—C70B—F73B	128.1 (9)
C5A—C4aA—C8aA—N9A	−178.5 (4)	C6B—C7B—C70B—F73B	−51.9 (9)
C4A—C4aA—C8aA—C8A	−179.0 (4)	C8B—C7B—C70B—F71C	−29.6 (12)
C5A—C4aA—C8aA—C8A	1.4 (6)	C6B—C7B—C70B—F71C	150.3 (11)
C8A—C8aA—N9A—C9aA	179.2 (4)	C8B—C7B—C70B—F72B	−117.3 (8)
C4aA—C8aA—N9A—C9aA	−0.9 (6)	C6B—C7B—C70B—F72B	62.6 (9)
C8aA—N9A—C9aA—N1A	−179.4 (4)	C8B—C7B—C70B—F73G	41.1 (12)
C8aA—N9A—C9aA—C3aA	−2.0 (6)	C6B—C7B—C70B—F73G	−139.0 (12)
N2A—N1A—C9aA—N9A	176.9 (4)	C9aC—N1C—N2C—C3C	0.1 (5)
C11A—N1A—C9aA—N9A	−4.3 (7)	C11C—N1C—N2C—C3C	−173.3 (4)
N2A—N1A—C9aA—C3aA	−1.0 (5)	C9aC—N1C—N2C—F72A	115.3 (3)
C11A—N1A—C9aA—C3aA	177.9 (4)	C11C—N1C—N2C—F72A	−58.1 (5)
C4A—C3aA—C9aA—N9A	4.6 (6)	C9aC—N1C—N2C—C70A	95.8 (3)
C3A—C3aA—C9aA—N9A	−176.3 (4)	C11C—N1C—N2C—C70A	−77.6 (4)
C4A—C3aA—C9aA—N1A	−177.6 (4)	F71A—C70A—N2C—C3C	−26.4 (3)
C3A—C3aA—C9aA—N1A	1.5 (4)	F73A—C70A—N2C—C3C	−172.3 (5)
C9aA—N1A—C11A—C16A	149.9 (4)	F72A—C70A—N2C—C3C	−129.8 (4)
N2A—N1A—C11A—C16A	−31.4 (6)	C7A—C70A—N2C—C3C	86.2 (3)
C9aA—N1A—C11A—C12A	−30.4 (7)	F71A—C70A—N2C—N1C	−135.9 (3)
N2A—N1A—C11A—C12A	148.4 (4)	F73A—C70A—N2C—N1C	78.2 (6)
C16A—C11A—C12A—C13A	−0.4 (7)	F72A—C70A—N2C—N1C	120.7 (3)
N1A—C11A—C12A—C13A	179.9 (4)	C7A—C70A—N2C—N1C	−23.3 (3)
C11A—C12A—C13A—C14A	1.4 (8)	F71A—C70A—N2C—F72A	103.4 (3)
C12A—C13A—C14A—C15A	−2.3 (9)	F73A—C70A—N2C—F72A	−42.5 (5)
C13A—C14A—C15A—C16A	2.2 (8)	C7A—C70A—N2C—F72A	−144.0 (3)
C12A—C11A—C16A—C15A	0.3 (7)	N1C—N2C—C3C—C3aC	−1.4 (5)
N1A—C11A—C16A—C15A	−179.9 (4)	F72A—N2C—C3C—C3aC	−130.4 (3)
C14A—C15A—C16A—C11A	−1.2 (7)	C70A—N2C—C3C—C3aC	−115.5 (3)
N2A—C3A—C31A—C32A	−48.3 (6)	N1C—N2C—C3C—C31C	176.5 (4)
C3aA—C3A—C31A—C32A	132.1 (5)	F72A—N2C—C3C—C31C	47.5 (4)
N2A—C3A—C31A—C36A	128.2 (4)	C70A—N2C—C3C—C31C	62.4 (4)
C3aA—C3A—C31A—C36A	−51.4 (6)	N2C—C3C—C3aC—C4C	−177.5 (5)
C36A—C31A—C32A—C33A	−1.2 (7)	C31C—C3C—C3aC—C4C	5.0 (9)
C3A—C31A—C32A—C33A	175.2 (5)	N2C—C3C—C3aC—C9aC	2.0 (5)
C31A—C32A—C33A—C34A	1.7 (9)	C31C—C3C—C3aC—C9aC	−175.5 (4)
C32A—C33A—C34A—C35A	−1.3 (10)	C9aC—C3aC—C4C—C4aC	2.1 (6)
C33A—C34A—C35A—C36A	0.3 (9)	C3C—C3aC—C4C—C4aC	−178.4 (5)
C32A—C31A—C36A—C35A	0.3 (7)	C9aC—C3aC—C4C—C41C	−177.6 (4)
C3A—C31A—C36A—C35A	−176.3 (4)	C3C—C3aC—C4C—C41C	1.9 (8)
C34A—C35A—C36A—C31A	0.2 (8)	C3aC—C4C—C4aC—C5C	−179.3 (4)
C3aA—C4A—C41A—C46A	116.5 (5)	C41C—C4C—C4aC—C5C	0.4 (7)
C4aA—C4A—C41A—C46A	−64.3 (6)	C3aC—C4C—C4aC—C8aC	−0.2 (6)
C3aA—C4A—C41A—C42A	−65.3 (6)	C41C—C4C—C4aC—C8aC	179.6 (4)
C4aA—C4A—C41A—C42A	113.9 (5)	C8aC—C4aC—C5C—C6C	−0.4 (8)
C46A—C41A—C42A—C43A	0.2 (7)	C4C—C4aC—C5C—C6C	178.7 (5)
C4A—C41A—C42A—C43A	−178.1 (4)	C4aC—C5C—C6C—C7C	−0.4 (8)
C41A—C42A—C43A—C44A	−1.2 (8)	C5C—C6C—C7C—C8C	0.4 (8)
C42A—C43A—C44A—C45A	0.8 (9)	C5C—C6C—C7C—C70C	−176.0 (5)
C43A—C44A—C45A—C46A	0.6 (9)	C6C—C7C—C8C—C8aC	0.3 (7)
C42A—C41A—C46A—C45A	1.3 (7)	C70C—C7C—C8C—C8aC	176.7 (4)
C4A—C41A—C46A—C45A	179.5 (5)	C7C—C8C—C8aC—N9C	−178.7 (4)
C44A—C45A—C46A—C41A	−1.7 (8)	C7C—C8C—C8aC—C4aC	−1.1 (7)
C8A—C7A—C70A—F71A	3.3 (6)	C5C—C4aC—C8aC—N9C	178.6 (4)
C6A—C7A—C70A—F71A	−176.1 (4)	C4C—C4aC—C8aC—N9C	−0.6 (7)
C8A—C7A—C70A—F73A	124.2 (4)	C5C—C4aC—C8aC—C8C	1.2 (7)
C6A—C7A—C70A—F73A	−55.2 (5)	C4C—C4aC—C8aC—C8C	−178.0 (4)
C8A—C7A—C70A—F72A	−117.0 (4)	C8C—C8aC—N9C—C9aC	176.8 (4)
C6A—C7A—C70A—F72A	63.6 (5)	C4aC—C8aC—N9C—C9aC	−0.7 (6)
C8A—C7A—C70A—N2C	−87.4 (4)	C8aC—N9C—C9aC—N1C	−178.9 (4)
C6A—C7A—C70A—N2C	93.2 (4)	C8aC—N9C—C9aC—C3aC	3.1 (6)
C9aB—N1B—N2B—C3B	0.5 (5)	N2C—N1C—C9aC—N9C	−177.2 (4)
C11B—N1B—N2B—C3B	178.6 (4)	C11C—N1C—C9aC—N9C	−4.7 (7)
N1B—N2B—C3B—C3aB	−1.4 (5)	N2C—N1C—C9aC—C3aC	1.2 (5)
N1B—N2B—C3B—C31B	179.0 (4)	C11C—N1C—C9aC—C3aC	173.7 (4)
N2B—C3B—C3aB—C4B	−177.0 (5)	C4C—C3aC—C9aC—N9C	−3.9 (7)
C31B—C3B—C3aB—C4B	2.5 (9)	C3C—C3aC—C9aC—N9C	176.4 (4)
N2B—C3B—C3aB—C9aB	1.7 (5)	C4C—C3aC—C9aC—N1C	177.8 (4)
C31B—C3B—C3aB—C9aB	−178.8 (4)	C3C—C3aC—C9aC—N1C	−1.9 (5)
C9aB—C3aB—C4B—C4aB	1.7 (6)	C9aC—N1C—C11C—C16C	−157.1 (5)
C3B—C3aB—C4B—C4aB	−179.7 (5)	N2C—N1C—C11C—C16C	14.8 (6)
C9aB—C3aB—C4B—C41B	−176.8 (4)	C9aC—N1C—C11C—C12C	22.6 (7)
C3B—C3aB—C4B—C41B	1.8 (8)	N2C—N1C—C11C—C12C	−165.5 (4)
C3aB—C4B—C4aB—C8aB	0.0 (6)	C16C—C11C—C12C—C13C	−0.1 (8)
C41B—C4B—C4aB—C8aB	178.6 (4)	N1C—C11C—C12C—C13C	−179.8 (5)
C3aB—C4B—C4aB—C5B	−179.4 (5)	C11C—C12C—C13C—C14C	0.8 (8)
C41B—C4B—C4aB—C5B	−0.8 (7)	C12C—C13C—C14C—C15C	−1.7 (9)
C8aB—C4aB—C5B—C6B	0.5 (8)	C13C—C14C—C15C—C16C	1.9 (10)
C4B—C4aB—C5B—C6B	179.9 (5)	C12C—C11C—C16C—C15C	0.3 (8)
C4aB—C5B—C6B—C7B	−1.4 (9)	N1C—C11C—C16C—C15C	180.0 (5)
C5B—C6B—C7B—C8B	2.3 (10)	C14C—C15C—C16C—C11C	−1.2 (9)
C5B—C6B—C7B—C70B	−177.6 (6)	N2C—C3C—C31C—C36C	−136.7 (4)
C6B—C7B—C8B—C8aB	−2.3 (9)	C3aC—C3C—C31C—C36C	40.6 (7)
C70B—C7B—C8B—C8aB	177.6 (5)	N2C—C3C—C31C—C32C	36.6 (6)
C4B—C4aB—C8aB—N9B	−1.0 (7)	C3aC—C3C—C31C—C32C	−146.1 (5)
C5B—C4aB—C8aB—N9B	178.4 (5)	C36C—C31C—C32C—C33C	1.2 (7)
C4B—C4aB—C8aB—C8B	−179.9 (5)	C3C—C31C—C32C—C33C	−172.5 (5)
C5B—C4aB—C8aB—C8B	−0.5 (7)	C31C—C32C—C33C—C34C	−0.6 (8)
C7B—C8B—C8aB—N9B	−177.6 (6)	C32C—C33C—C34C—C35C	−1.4 (9)
C7B—C8B—C8aB—C4aB	1.4 (8)	C33C—C34C—C35C—C36C	2.7 (8)
C4aB—C8aB—N9B—C9aB	0.0 (7)	C32C—C31C—C36C—C35C	0.1 (7)
C8B—C8aB—N9B—C9aB	179.0 (5)	C3C—C31C—C36C—C35C	173.7 (4)
C8aB—N9B—C9aB—N1B	−178.8 (4)	C34C—C35C—C36C—C31C	−2.1 (8)
C8aB—N9B—C9aB—C3aB	2.0 (7)	C3aC—C4C—C41C—C46C	−117.6 (6)
N2B—N1B—C9aB—N9B	−178.7 (4)	C4aC—C4C—C41C—C46C	62.6 (7)
C11B—N1B—C9aB—N9B	3.5 (8)	C3aC—C4C—C41C—C42C	59.7 (7)
N2B—N1B—C9aB—C3aB	0.7 (5)	C4aC—C4C—C41C—C42C	−120.1 (5)
C11B—N1B—C9aB—C3aB	−177.2 (5)	C46C—C41C—C42C—C43C	−0.2 (8)
C4B—C3aB—C9aB—N9B	−3.0 (7)	C4C—C41C—C42C—C43C	−177.5 (5)
C3B—C3aB—C9aB—N9B	178.0 (5)	C41C—C42C—C43C—C44C	0.1 (9)
C4B—C3aB—C9aB—N1B	177.6 (4)	C42C—C43C—C44C—C45C	−0.1 (12)
C3B—C3aB—C9aB—N1B	−1.4 (5)	C43C—C44C—C45C—C46C	0.1 (15)
C9aB—N1B—C11B—C12B	−6.2 (8)	C44C—C45C—C46C—C41C	−0.1 (14)
N2B—N1B—C11B—C12B	176.2 (5)	C42C—C41C—C46C—C45C	0.2 (10)
C9aB—N1B—C11B—C16B	174.6 (5)	C4C—C41C—C46C—C45C	177.5 (7)
N2B—N1B—C11B—C16B	−3.0 (7)	C8C—C7C—C70C—F73F	42.7 (12)
C16B—C11B—C12B—C13B	−1.2 (9)	C6C—C7C—C70C—F73F	−140.8 (11)
N1B—C11B—C12B—C13B	179.6 (5)	C8C—C7C—C70C—F72D	−116.2 (8)
C11B—C12B—C13B—C14B	1.6 (10)	C6C—C7C—C70C—F72D	60.2 (9)
C12B—C13B—C14B—C15B	−0.5 (12)	C8C—C7C—C70C—F71F	−83.1 (10)
C13B—C14B—C15B—C16B	−1.0 (11)	C6C—C7C—C70C—F71F	93.4 (10)
C12B—C11B—C16B—C15B	−0.2 (9)	C8C—C7C—C70C—F73D	125.8 (10)
N1B—C11B—C16B—C15B	179.0 (5)	C6C—C7C—C70C—F73D	−57.8 (10)
C14B—C15B—C16B—C11B	1.4 (10)	C8C—C7C—C70C—F73E	88.6 (10)
N2B—C3B—C31B—C36B	−136.1 (4)	C6C—C7C—C70C—F73E	−94.9 (10)
C3aB—C3B—C31B—C36B	44.4 (7)	C8C—C7C—C70C—F71D	3.8 (9)
N2B—C3B—C31B—C32B	39.0 (6)	C6C—C7C—C70C—F71D	−179.7 (8)
C3aB—C3B—C31B—C32B	−140.4 (5)	C8C—C7C—C70C—F72E	−148.7 (10)
C36B—C31B—C32B—C33B	0.0 (6)	C6C—C7C—C70C—F72E	27.8 (11)
C3B—C31B—C32B—C33B	−175.4 (4)	C8C—C7C—C70C—F71E	−29.3 (12)
C31B—C32B—C33B—C34B	−0.1 (6)	C6C—C7C—C70C—F71E	147.1 (11)
C32B—C33B—C34B—C35B	0.8 (7)	C8C—C7C—C70C—F72F	161.3 (10)
C33B—C34B—C35B—C36B	−1.3 (7)	C6C—C7C—C70C—F72F	−22.3 (11)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C12A—H12A···N9A	0.93	2.57	3.069 (5)	114
C12B—H12B···N9B	0.93	2.32	2.972 (6)	127
C12C—H12C···N9C	0.93	2.37	2.964 (6)	121
C32B—H32B···Cg1^i	0.93	2.77	3.61	151
C42B—H42B···Cg2^i	0.93	2.95	3.90	163
C44B—H44B···Cg4	0.93	3.18	3.99	148

Symmetry code: (i) x−y+1, x+1, z−1/6.

(I_LT) 1,3,4-Triphenyl-7-(trifluoromethyl)-1H-pyrazolo[3,4-b]quinoline

Crystal data

C29H18F3N3	Dx = 1.390 Mg m^−3
Mr = 465.46	Melting point = 449–450.5 K
Hexagonal, P65	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 65	Cell parameters from 13580 reflections
a = 23.0675 (3) Å	θ = 1.0–27.5°
c = 21.7160 (4) Å	µ = 0.10 mm^−1
V = 10007.2 (3) Å^3	T = 100 K
Z = 18	Block, yellow
F(000) = 4320	0.32 × 0.30 × 0.25 mm

Data collection

Nonius KappaCCD diffractometer	7805 independent reflections
Radiation source: fine-focus sealed tube	6555 reflections with I > 2σ(I)
Horizontally mounted graphite crystal monochromator	Rint = 0.045
Detector resolution: 9 pixels mm^-1	θmax = 27.5°, θmin = 2.7°
ϕ and ω scans to fill Ewald sphere	h = −29→29
Absorption correction: multi-scan HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)	k = −25→25
Tmin = 0.969, Tmax = 0.975	l = −23→28
25552 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.044	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.105	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0593P)^2 + 1.453P] where P = (Fo^2 + 2Fc^2)/3
7805 reflections	(Δ/σ)max < 0.001
976 parameters	Δρmax = 0.61 e Å^−3
26 restraints	Δρmin = −0.47 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
N1A	0.47508 (11)	0.69073 (11)	0.59884 (12)	0.0228 (5)
N2A	0.52713 (11)	0.75399 (11)	0.58637 (11)	0.0232 (5)
C3A	0.50207 (13)	0.79417 (13)	0.58257 (13)	0.0226 (6)
C3aA	0.43072 (13)	0.75767 (13)	0.59263 (13)	0.0218 (6)
C4A	0.37936 (13)	0.77217 (13)	0.59540 (13)	0.0214 (6)
C4aA	0.31347 (13)	0.71672 (13)	0.60379 (13)	0.0216 (6)
C5A	0.25606 (14)	0.72451 (14)	0.60677 (15)	0.0271 (6)
H5A	0.2616	0.7681	0.6046	0.033*
C6A	0.19366 (14)	0.67090 (14)	0.61260 (15)	0.0277 (6)
H6A	0.1560	0.6771	0.6137	0.033*
C7A	0.18460 (13)	0.60566 (14)	0.61711 (14)	0.0241 (6)
C8A	0.23805 (13)	0.59548 (13)	0.61628 (13)	0.0221 (6)
H8A	0.2310	0.5514	0.6201	0.026*
C8aA	0.30403 (13)	0.65037 (13)	0.60968 (13)	0.0219 (6)
N9A	0.35543 (11)	0.63695 (11)	0.60936 (11)	0.0209 (5)
C9aA	0.41474 (13)	0.69004 (13)	0.60152 (13)	0.0213 (5)
C11A	0.48885 (13)	0.63769 (13)	0.60671 (14)	0.0227 (6)
C12A	0.45043 (14)	0.58513 (14)	0.64681 (15)	0.0290 (6)
H12A	0.4144	0.5840	0.6690	0.035*
C13A	0.46576 (15)	0.53432 (15)	0.65371 (16)	0.0334 (7)
H13A	0.4397	0.4982	0.6808	0.040*
C14A	0.51835 (15)	0.53551 (14)	0.62172 (16)	0.0325 (7)
H14A	0.5283	0.5005	0.6268	0.039*
C15A	0.55634 (15)	0.58852 (14)	0.58202 (15)	0.0294 (7)
H15A	0.5925	0.5897	0.5599	0.035*
C16A	0.54184 (13)	0.64006 (14)	0.57433 (14)	0.0250 (6)
H16A	0.5679	0.6763	0.5473	0.030*
C31A	0.54740 (13)	0.86560 (13)	0.56728 (14)	0.0233 (6)
C32A	0.60810 (14)	0.90242 (14)	0.59801 (15)	0.0282 (6)
H32A	0.6188	0.8830	0.6316	0.034*
C33A	0.65308 (15)	0.96747 (14)	0.57963 (16)	0.0317 (7)
H33A	0.6946	0.9925	0.6005	0.038*
C34A	0.63751 (15)	0.99577 (14)	0.53109 (16)	0.0319 (7)
H34A	0.6686	1.0401	0.5184	0.038*
C35A	0.57679 (15)	0.95998 (14)	0.50057 (15)	0.0290 (6)
H35A	0.5661	0.9799	0.4674	0.035*
C36A	0.53169 (14)	0.89479 (13)	0.51878 (14)	0.0262 (6)
H36A	0.4900	0.8701	0.4981	0.031*
C41A	0.39123 (13)	0.84154 (13)	0.59057 (14)	0.0235 (6)
C42A	0.42936 (14)	0.88916 (14)	0.63427 (15)	0.0273 (6)
H42A	0.4488	0.8778	0.6673	0.033*
C43A	0.43926 (15)	0.95362 (15)	0.62983 (16)	0.0320 (7)
H43A	0.4644	0.9859	0.6605	0.038*
C44A	0.41250 (15)	0.97074 (15)	0.58085 (17)	0.0349 (7)
H44A	0.4200	1.0150	0.5777	0.042*
C45A	0.37488 (15)	0.92381 (16)	0.53647 (17)	0.0355 (8)
H45A	0.3566	0.9358	0.5029	0.043*
C46A	0.36395 (15)	0.85877 (15)	0.54125 (15)	0.0292 (6)
H46A	0.3380	0.8263	0.5110	0.035*
C70A	0.11435 (13)	0.54852 (14)	0.62332 (15)	0.0261 (6)
F71A	0.11104 (8)	0.48981 (8)	0.63168 (9)	0.0310 (4)
F72A	0.07712 (8)	0.54213 (9)	0.57348 (9)	0.0325 (4)
F73A	0.08226 (8)	0.55769 (9)	0.67081 (9)	0.0360 (4)
N1B	−0.09471 (11)	0.85880 (11)	0.59793 (11)	0.0255 (5)
N2B	−0.08656 (11)	0.80461 (11)	0.58764 (12)	0.0253 (5)
C3B	−0.02450 (13)	0.82184 (14)	0.60071 (13)	0.0239 (6)
C3aB	0.01228 (13)	0.89086 (14)	0.62066 (13)	0.0231 (6)
C4B	0.07748 (14)	0.93690 (14)	0.63805 (14)	0.0253 (6)
C4aB	0.08985 (14)	1.00201 (14)	0.65442 (14)	0.0267 (6)
C5B	0.15466 (15)	1.05500 (15)	0.67219 (15)	0.0310 (7)
H5B	0.1911	1.0468	0.6736	0.037*
C6B	0.16529 (16)	1.11661 (15)	0.68704 (16)	0.0347 (7)
H6B	0.2086	1.1508	0.6991	0.042*
C7B	0.11129 (16)	1.12997 (15)	0.68446 (16)	0.0355 (7)
C8B	0.04902 (16)	1.08153 (15)	0.66776 (15)	0.0337 (7)
H8B	0.0135	1.0912	0.6667	0.040*
C8aB	0.03635 (14)	1.01655 (14)	0.65186 (14)	0.0275 (6)
N9B	−0.02707 (11)	0.97164 (11)	0.63395 (12)	0.0269 (5)
C9aB	−0.03623 (14)	0.91243 (14)	0.61836 (14)	0.0250 (6)
C11B	−0.15854 (14)	0.85227 (15)	0.58474 (14)	0.0261 (6)
C12B	−0.17083 (16)	0.90431 (16)	0.59708 (15)	0.0328 (7)
H12B	−0.1370	0.9452	0.6143	0.039*
C13B	−0.23398 (16)	0.89480 (18)	0.58359 (17)	0.0391 (8)
H13B	−0.2427	0.9303	0.5913	0.047*
C14B	−0.28352 (16)	0.83647 (19)	0.55979 (16)	0.0401 (8)
H14B	−0.3264	0.8311	0.5516	0.048*
C15B	−0.27073 (15)	0.78493 (17)	0.54757 (16)	0.0374 (8)
H15B	−0.3051	0.7441	0.5308	0.045*
C16B	−0.20841 (14)	0.79229 (16)	0.55954 (15)	0.0309 (7)
H16B	−0.1998	0.7570	0.5507	0.037*
C31B	−0.00615 (13)	0.76892 (13)	0.59410 (13)	0.0236 (6)
C32B	−0.03215 (13)	0.72498 (14)	0.54441 (14)	0.0254 (6)
H32B	−0.0583	0.7313	0.5143	0.031*
C33B	−0.02011 (14)	0.67228 (14)	0.53864 (14)	0.0281 (6)
H33B	−0.0383	0.6424	0.5048	0.034*
C34B	0.01846 (14)	0.66279 (14)	0.58218 (16)	0.0297 (7)
H34B	0.0270	0.6267	0.5782	0.036*
C35B	0.04445 (14)	0.70657 (14)	0.63159 (15)	0.0290 (6)
H35B	0.0707	0.7001	0.6616	0.035*
C36B	0.03262 (13)	0.75949 (14)	0.63777 (14)	0.0256 (6)
H36B	0.0509	0.7893	0.6717	0.031*
C41B	0.13243 (13)	0.92025 (13)	0.63877 (14)	0.0239 (6)
C42B	0.15215 (14)	0.90282 (14)	0.58495 (15)	0.0285 (6)
H42B	0.1306	0.9012	0.5472	0.034*
C43B	0.20340 (15)	0.88768 (15)	0.58601 (17)	0.0334 (7)
H43B	0.2172	0.8763	0.5489	0.040*
C44B	0.23429 (14)	0.88916 (15)	0.64084 (17)	0.0331 (7)
H44B	0.2696	0.8792	0.6413	0.040*
C45B	0.21407 (14)	0.90510 (15)	0.69516 (16)	0.0333 (7)
H45B	0.2345	0.9049	0.7330	0.040*
C46B	0.16368 (14)	0.92147 (14)	0.69411 (15)	0.0301 (7)
H46B	0.1505	0.9335	0.7312	0.036*
C70B	0.12546 (19)	1.19915 (18)	0.6999 (2)	0.0506 (10)
F71B	0.07191 (12)	1.20549 (11)	0.69956 (18)	0.0854 (10)
F72B	0.16888 (13)	1.24468 (10)	0.66027 (15)	0.0735 (8)
F73B	0.15549 (15)	1.21986 (12)	0.75402 (14)	0.0779 (8)
N1C	0.21603 (11)	0.63723 (11)	0.44370 (12)	0.0251 (5)
N2C	0.16514 (12)	0.57401 (11)	0.45843 (12)	0.0263 (5)
C3C	0.19140 (14)	0.53525 (14)	0.46724 (13)	0.0261 (6)
C3aC	0.26273 (14)	0.57290 (14)	0.45673 (14)	0.0266 (6)
C4C	0.31663 (15)	0.56105 (15)	0.45697 (14)	0.0282 (6)
C4aC	0.38111 (15)	0.61744 (16)	0.44581 (14)	0.0306 (7)
C5C	0.44093 (16)	0.61308 (19)	0.44329 (15)	0.0374 (8)
H5C	0.4382	0.5711	0.4504	0.045*
C6C	0.50125 (17)	0.6674 (2)	0.43101 (16)	0.0424 (8)
H6C	0.5401	0.6630	0.4300	0.051*
C7C	0.50713 (16)	0.73035 (18)	0.41961 (15)	0.0388 (8)
C8C	0.45183 (15)	0.73745 (17)	0.42184 (15)	0.0341 (7)
H8C	0.4563	0.7801	0.4148	0.041*
C8aC	0.38794 (14)	0.68172 (16)	0.43450 (14)	0.0290 (6)
N9C	0.33516 (12)	0.69271 (12)	0.43298 (12)	0.0292 (5)
C9aC	0.27631 (14)	0.63882 (14)	0.44325 (14)	0.0257 (6)
C11C	0.20281 (14)	0.69104 (13)	0.43695 (13)	0.0241 (6)
C12C	0.24827 (15)	0.74953 (15)	0.40795 (14)	0.0297 (7)
H12C	0.2885	0.7539	0.3917	0.036*
C13C	0.23540 (15)	0.80190 (14)	0.40250 (15)	0.0305 (7)
H13C	0.2672	0.8422	0.3829	0.037*
C14C	0.17656 (15)	0.79597 (14)	0.42539 (15)	0.0302 (7)
H14C	0.1679	0.8320	0.4217	0.036*
C15C	0.13065 (15)	0.73686 (15)	0.45361 (17)	0.0338 (7)
H15C	0.0898	0.7320	0.4687	0.041*
C16C	0.14380 (14)	0.68445 (14)	0.46018 (15)	0.0295 (7)
H16C	0.1125	0.6444	0.4805	0.035*
C31C	0.14610 (15)	0.46600 (14)	0.48854 (14)	0.0264 (6)
C32C	0.07927 (15)	0.43127 (15)	0.46909 (15)	0.0301 (7)
H32C	0.0646	0.4501	0.4381	0.036*
C33C	0.03432 (17)	0.36999 (15)	0.49432 (16)	0.0350 (7)
H33C	−0.0112	0.3479	0.4816	0.042*
C34C	0.05518 (17)	0.34063 (16)	0.53804 (16)	0.0365 (8)
H34C	0.0241	0.2984	0.5552	0.044*
C35C	0.12159 (17)	0.37305 (15)	0.55678 (15)	0.0337 (7)
H35C	0.1364	0.3525	0.5859	0.040*
C36C	0.16651 (16)	0.43585 (15)	0.53265 (14)	0.0297 (6)
H36C	0.2116	0.4584	0.5464	0.036*
C41C	0.30777 (15)	0.49393 (16)	0.46891 (15)	0.0308 (7)
C42C	0.26466 (16)	0.43903 (16)	0.43286 (15)	0.0333 (7)
H42C	0.2430	0.4452	0.3983	0.040*
C43C	0.25330 (19)	0.37579 (18)	0.44708 (19)	0.0445 (9)
H43C	0.2234	0.3384	0.4228	0.053*
C44C	0.2859 (2)	0.3669 (2)	0.4971 (2)	0.0545 (11)
H44C	0.2784	0.3236	0.5069	0.065*
C45C	0.3290 (2)	0.4214 (2)	0.5323 (2)	0.0556 (11)
H45C	0.3513	0.4153	0.5664	0.067*
C46C	0.34018 (18)	0.48406 (19)	0.51875 (17)	0.0428 (8)
H46C	0.3701	0.5211	0.5434	0.051*
C70C	0.57422 (13)	0.78932 (14)	0.40341 (9)	0.0488 (10)
F71C	0.6095 (5)	0.7767 (4)	0.3621 (5)	0.045 (2)*	0.342 (4)
F72C	0.6148 (3)	0.8193 (5)	0.4516 (2)	0.0364 (16)*	0.342 (4)
F73C	0.5695 (4)	0.8414 (3)	0.3804 (6)	0.049 (3)*	0.342 (4)
F71D	0.5853 (6)	0.7928 (10)	0.34259 (17)	0.054 (4)*	0.201 (10)
F72D	0.6191 (5)	0.7754 (8)	0.4290 (9)	0.066 (5)*	0.201 (10)
F73D	0.5859 (7)	0.8479 (4)	0.4258 (10)	0.058 (4)*	0.201 (10)
F71E	0.5907 (5)	0.7735 (4)	0.3494 (3)	0.022 (2)*	0.289 (11)
F72E	0.6185 (4)	0.7948 (8)	0.4463 (4)	0.063 (3)*	0.289 (11)
F73E	0.5729 (6)	0.8464 (4)	0.3965 (8)	0.044 (4)*	0.289 (11)
F71F	0.5731 (7)	0.8226 (8)	0.3531 (6)	0.061 (5)*	0.168 (8)
F72F	0.6212 (4)	0.7728 (5)	0.3900 (9)	0.039 (4)*	0.168 (8)
F73F	0.6034 (6)	0.8364 (6)	0.4469 (5)	0.031 (3)*	0.168 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1A	0.0186 (11)	0.0172 (11)	0.0331 (14)	0.0094 (9)	−0.0005 (10)	0.0015 (10)
N2A	0.0219 (11)	0.0165 (11)	0.0304 (13)	0.0090 (9)	0.0003 (10)	0.0020 (10)
C3A	0.0222 (13)	0.0195 (13)	0.0262 (14)	0.0103 (11)	−0.0002 (11)	0.0006 (11)
C3aA	0.0216 (13)	0.0183 (13)	0.0248 (14)	0.0095 (11)	−0.0017 (11)	0.0017 (11)
C4A	0.0230 (13)	0.0200 (13)	0.0225 (14)	0.0118 (11)	−0.0016 (11)	−0.0001 (11)
C4aA	0.0209 (13)	0.0196 (13)	0.0260 (14)	0.0114 (11)	−0.0029 (11)	−0.0014 (11)
C5A	0.0269 (14)	0.0216 (14)	0.0359 (17)	0.0144 (12)	−0.0023 (12)	−0.0022 (12)
C6A	0.0224 (14)	0.0270 (15)	0.0361 (17)	0.0141 (12)	−0.0001 (12)	−0.0013 (12)
C7A	0.0213 (13)	0.0271 (14)	0.0238 (14)	0.0119 (12)	−0.0025 (11)	−0.0049 (12)
C8A	0.0234 (13)	0.0193 (13)	0.0231 (14)	0.0103 (11)	−0.0001 (11)	−0.0014 (11)
C8aA	0.0248 (13)	0.0220 (13)	0.0205 (14)	0.0130 (12)	−0.0003 (11)	0.0000 (11)
N9A	0.0200 (11)	0.0198 (11)	0.0243 (12)	0.0111 (9)	−0.0011 (9)	0.0000 (9)
C9aA	0.0222 (13)	0.0214 (13)	0.0224 (14)	0.0125 (11)	0.0001 (11)	0.0013 (11)
C11A	0.0207 (13)	0.0165 (13)	0.0301 (15)	0.0088 (11)	−0.0050 (11)	−0.0013 (11)
C12A	0.0267 (15)	0.0253 (15)	0.0354 (17)	0.0133 (12)	−0.0016 (13)	0.0038 (13)
C13A	0.0311 (16)	0.0230 (15)	0.046 (2)	0.0137 (13)	−0.0037 (14)	0.0060 (14)
C14A	0.0308 (16)	0.0219 (14)	0.047 (2)	0.0150 (13)	−0.0125 (14)	−0.0038 (13)
C15A	0.0265 (15)	0.0277 (15)	0.0381 (17)	0.0167 (13)	−0.0071 (13)	−0.0055 (13)
C16A	0.0220 (14)	0.0215 (13)	0.0312 (15)	0.0107 (11)	−0.0036 (12)	−0.0012 (12)
C31A	0.0212 (13)	0.0191 (13)	0.0306 (15)	0.0108 (11)	0.0033 (11)	0.0008 (11)
C32A	0.0267 (15)	0.0241 (14)	0.0358 (17)	0.0142 (12)	0.0002 (13)	0.0008 (13)
C33A	0.0244 (15)	0.0224 (14)	0.049 (2)	0.0119 (12)	−0.0054 (14)	−0.0038 (14)
C34A	0.0289 (15)	0.0165 (13)	0.0462 (19)	0.0082 (12)	0.0063 (14)	0.0028 (13)
C35A	0.0354 (16)	0.0227 (14)	0.0319 (16)	0.0168 (13)	0.0049 (13)	0.0039 (12)
C36A	0.0261 (14)	0.0215 (13)	0.0323 (16)	0.0128 (12)	−0.0005 (12)	−0.0004 (12)
C41A	0.0208 (13)	0.0217 (13)	0.0310 (15)	0.0130 (11)	0.0041 (11)	0.0043 (12)
C42A	0.0255 (14)	0.0235 (14)	0.0338 (17)	0.0128 (12)	0.0000 (12)	0.0005 (12)
C43A	0.0287 (15)	0.0217 (14)	0.0446 (19)	0.0118 (12)	0.0069 (14)	−0.0006 (13)
C44A	0.0316 (16)	0.0209 (14)	0.055 (2)	0.0156 (13)	0.0128 (15)	0.0089 (14)
C45A	0.0326 (17)	0.0361 (17)	0.046 (2)	0.0236 (15)	0.0050 (15)	0.0148 (15)
C46A	0.0276 (15)	0.0290 (15)	0.0341 (17)	0.0165 (13)	−0.0008 (13)	0.0036 (13)
C70A	0.0206 (13)	0.0256 (14)	0.0304 (15)	0.0104 (12)	0.0012 (12)	−0.0004 (12)
F71A	0.0223 (8)	0.0227 (8)	0.0445 (11)	0.0086 (7)	0.0041 (8)	0.0026 (8)
F72A	0.0206 (8)	0.0354 (9)	0.0359 (10)	0.0099 (7)	−0.0037 (7)	−0.0012 (8)
F73A	0.0296 (9)	0.0422 (10)	0.0358 (10)	0.0176 (8)	0.0108 (8)	−0.0011 (8)
N1B	0.0207 (11)	0.0265 (12)	0.0295 (14)	0.0119 (10)	−0.0012 (10)	−0.0009 (10)
N2B	0.0226 (12)	0.0246 (12)	0.0308 (13)	0.0134 (10)	0.0005 (10)	0.0014 (10)
C3B	0.0218 (13)	0.0244 (14)	0.0238 (15)	0.0104 (12)	0.0006 (11)	0.0013 (11)
C3aB	0.0223 (13)	0.0253 (14)	0.0227 (14)	0.0125 (12)	0.0020 (11)	0.0025 (11)
C4B	0.0218 (13)	0.0280 (15)	0.0228 (14)	0.0099 (12)	0.0022 (11)	0.0027 (12)
C4aB	0.0271 (14)	0.0243 (14)	0.0264 (15)	0.0112 (12)	0.0023 (12)	0.0012 (12)
C5B	0.0251 (15)	0.0291 (15)	0.0361 (18)	0.0115 (13)	0.0025 (13)	0.0005 (13)
C6B	0.0298 (16)	0.0240 (15)	0.0422 (19)	0.0074 (13)	0.0008 (14)	−0.0017 (14)
C7B	0.0356 (17)	0.0254 (15)	0.0415 (19)	0.0124 (14)	0.0033 (15)	−0.0033 (14)
C8B	0.0354 (17)	0.0299 (16)	0.0377 (19)	0.0177 (14)	0.0016 (14)	−0.0029 (14)
C8aB	0.0295 (15)	0.0249 (15)	0.0260 (15)	0.0120 (13)	0.0033 (12)	0.0019 (12)
N9B	0.0249 (12)	0.0252 (12)	0.0309 (14)	0.0126 (10)	0.0014 (10)	−0.0004 (10)
C9aB	0.0213 (13)	0.0253 (14)	0.0263 (15)	0.0101 (12)	0.0030 (11)	0.0032 (12)
C11B	0.0216 (14)	0.0324 (15)	0.0269 (15)	0.0153 (12)	0.0009 (12)	0.0021 (12)
C12B	0.0292 (15)	0.0371 (17)	0.0358 (17)	0.0194 (14)	−0.0013 (13)	−0.0003 (14)
C13B	0.0355 (17)	0.0462 (19)	0.045 (2)	0.0277 (16)	−0.0005 (15)	−0.0004 (16)
C14B	0.0309 (17)	0.062 (2)	0.0370 (19)	0.0306 (17)	−0.0051 (14)	−0.0061 (16)
C15B	0.0257 (15)	0.0471 (19)	0.0389 (19)	0.0179 (15)	−0.0068 (14)	−0.0142 (16)
C16B	0.0248 (15)	0.0377 (17)	0.0318 (16)	0.0169 (13)	−0.0011 (12)	−0.0053 (14)
C31B	0.0191 (13)	0.0200 (13)	0.0274 (15)	0.0066 (11)	0.0058 (11)	0.0047 (11)
C32B	0.0169 (13)	0.0274 (15)	0.0282 (15)	0.0083 (11)	0.0020 (11)	0.0015 (12)
C33B	0.0210 (14)	0.0262 (15)	0.0310 (16)	0.0071 (12)	0.0056 (12)	−0.0029 (12)
C34B	0.0240 (14)	0.0235 (14)	0.0410 (18)	0.0114 (12)	0.0101 (13)	0.0033 (13)
C35B	0.0230 (14)	0.0272 (15)	0.0359 (17)	0.0117 (12)	0.0019 (13)	0.0058 (13)
C36B	0.0175 (13)	0.0239 (14)	0.0320 (16)	0.0078 (11)	0.0012 (12)	0.0021 (12)
C41B	0.0171 (13)	0.0202 (13)	0.0293 (15)	0.0054 (11)	0.0010 (11)	0.0006 (11)
C42B	0.0291 (15)	0.0254 (15)	0.0274 (15)	0.0108 (12)	0.0017 (12)	0.0042 (12)
C43B	0.0266 (15)	0.0299 (16)	0.0395 (19)	0.0110 (13)	0.0108 (14)	0.0014 (14)
C44B	0.0196 (14)	0.0281 (15)	0.050 (2)	0.0107 (12)	−0.0002 (14)	0.0007 (14)
C45B	0.0214 (14)	0.0331 (16)	0.0428 (19)	0.0118 (13)	−0.0098 (13)	−0.0021 (14)
C46B	0.0259 (15)	0.0281 (15)	0.0331 (17)	0.0111 (13)	0.0002 (13)	−0.0010 (13)
C70B	0.045 (2)	0.0327 (19)	0.069 (3)	0.0148 (17)	−0.004 (2)	−0.0111 (18)
F71B	0.0499 (14)	0.0388 (13)	0.172 (3)	0.0260 (11)	−0.0121 (17)	−0.0353 (16)
F72B	0.0757 (17)	0.0280 (11)	0.106 (2)	0.0177 (11)	0.0102 (15)	0.0042 (13)
F73B	0.104 (2)	0.0565 (15)	0.0787 (19)	0.0437 (15)	−0.0227 (16)	−0.0335 (14)
N1C	0.0218 (12)	0.0244 (12)	0.0311 (14)	0.0130 (10)	0.0015 (10)	0.0006 (10)
N2C	0.0293 (13)	0.0223 (12)	0.0278 (13)	0.0134 (10)	0.0019 (10)	0.0010 (10)
C3C	0.0321 (15)	0.0304 (15)	0.0214 (14)	0.0198 (13)	−0.0015 (12)	−0.0035 (12)
C3aC	0.0292 (15)	0.0298 (15)	0.0227 (14)	0.0162 (12)	−0.0006 (12)	−0.0038 (12)
C4C	0.0327 (16)	0.0387 (17)	0.0211 (14)	0.0239 (14)	−0.0051 (12)	−0.0043 (13)
C4aC	0.0290 (15)	0.0431 (17)	0.0230 (15)	0.0206 (14)	−0.0039 (12)	−0.0043 (13)
C5C	0.0371 (18)	0.059 (2)	0.0260 (16)	0.0315 (17)	−0.0029 (13)	−0.0034 (15)
C6C	0.0326 (18)	0.071 (2)	0.0312 (18)	0.0318 (18)	−0.0048 (14)	−0.0045 (17)
C7C	0.0305 (17)	0.055 (2)	0.0275 (17)	0.0189 (16)	−0.0033 (13)	−0.0103 (16)
C8C	0.0312 (16)	0.0430 (18)	0.0254 (16)	0.0165 (14)	0.0002 (13)	−0.0090 (14)
C8aC	0.0252 (15)	0.0382 (17)	0.0237 (15)	0.0159 (13)	−0.0026 (12)	−0.0068 (13)
N9C	0.0279 (13)	0.0342 (13)	0.0258 (13)	0.0158 (11)	0.0014 (10)	−0.0036 (11)
C9aC	0.0279 (15)	0.0310 (15)	0.0216 (14)	0.0173 (13)	0.0019 (12)	−0.0016 (12)
C11C	0.0269 (14)	0.0225 (14)	0.0233 (14)	0.0127 (12)	−0.0005 (12)	−0.0008 (11)
C12C	0.0311 (16)	0.0313 (15)	0.0293 (16)	0.0175 (13)	0.0094 (13)	0.0022 (13)
C13C	0.0304 (16)	0.0241 (14)	0.0353 (18)	0.0124 (12)	0.0079 (13)	0.0048 (13)
C14C	0.0283 (15)	0.0224 (14)	0.0406 (18)	0.0132 (12)	0.0015 (13)	0.0028 (13)
C15C	0.0261 (15)	0.0287 (15)	0.050 (2)	0.0161 (13)	0.0093 (14)	0.0071 (14)
C16C	0.0238 (14)	0.0201 (14)	0.0424 (18)	0.0093 (12)	0.0063 (13)	0.0079 (13)
C31C	0.0331 (15)	0.0265 (15)	0.0261 (15)	0.0199 (13)	0.0051 (12)	−0.0014 (12)
C32C	0.0359 (16)	0.0302 (15)	0.0314 (16)	0.0219 (14)	0.0016 (13)	0.0025 (13)
C33C	0.0369 (17)	0.0262 (15)	0.0427 (19)	0.0164 (14)	0.0001 (14)	−0.0041 (14)
C34C	0.047 (2)	0.0276 (16)	0.0379 (19)	0.0204 (15)	0.0095 (15)	0.0015 (14)
C35C	0.0478 (19)	0.0301 (16)	0.0320 (17)	0.0261 (15)	0.0038 (14)	0.0004 (13)
C36C	0.0355 (16)	0.0349 (16)	0.0262 (15)	0.0232 (14)	0.0028 (12)	0.0004 (12)
C41C	0.0312 (16)	0.0409 (17)	0.0300 (16)	0.0253 (14)	−0.0020 (13)	−0.0004 (14)
C42C	0.0371 (17)	0.0395 (17)	0.0323 (18)	0.0258 (15)	0.0030 (14)	−0.0021 (14)
C43C	0.051 (2)	0.0386 (19)	0.054 (2)	0.0301 (17)	0.0163 (18)	0.0000 (17)
C44C	0.054 (2)	0.055 (2)	0.075 (3)	0.043 (2)	0.016 (2)	0.019 (2)
C45C	0.051 (2)	0.067 (3)	0.065 (3)	0.041 (2)	−0.001 (2)	0.020 (2)
C46C	0.0407 (19)	0.057 (2)	0.041 (2)	0.0322 (17)	−0.0050 (16)	0.0046 (17)
C70C	0.0255 (17)	0.084 (3)	0.033 (2)	0.0239 (18)	−0.0016 (14)	−0.0033 (19)

Geometric parameters (Å, º)

N1A—N2A	1.376 (3)	C31B—C32B	1.394 (4)
N1A—C9aA	1.385 (3)	C32B—C33B	1.381 (4)
N1A—C11A	1.420 (3)	C32B—H32B	0.9500
N2A—C3A	1.317 (3)	C33B—C34B	1.388 (4)
C3A—C3aA	1.442 (4)	C33B—H33B	0.9500
C3A—C31A	1.482 (4)	C34B—C35B	1.388 (5)
C3aA—C4A	1.384 (4)	C34B—H34B	0.9500
C3aA—C9aA	1.425 (4)	C35B—C36B	1.384 (4)
C4A—C4aA	1.427 (4)	C35B—H35B	0.9500
C4A—C41A	1.486 (4)	C36B—H36B	0.9500
C4aA—C5A	1.424 (4)	C41B—C42B	1.385 (4)
C4aA—C8aA	1.440 (4)	C41B—C46B	1.394 (4)
C5A—C6A	1.355 (4)	C42B—C43B	1.390 (4)
C5A—H5A	0.9500	C42B—H42B	0.9500
C6A—C7A	1.415 (4)	C43B—C44B	1.379 (5)
C6A—H6A	0.9500	C43B—H43B	0.9500
C7A—C8A	1.366 (4)	C44B—C45B	1.384 (5)
C7A—C70A	1.499 (4)	C44B—H44B	0.9500
C8A—C8aA	1.419 (4)	C45B—C46B	1.390 (4)
C8A—H8A	0.9500	C45B—H45B	0.9500
C8aA—N9A	1.367 (3)	C46B—H46B	0.9500
N9A—C9aA	1.314 (3)	C70B—F71B	1.314 (4)
C11A—C16A	1.387 (4)	C70B—F73B	1.326 (5)
C11A—C12A	1.392 (4)	C70B—F72B	1.339 (5)
C12A—C13A	1.391 (4)	N1C—C9aC	1.373 (4)
C12A—H12A	0.9500	N1C—N2C	1.377 (3)
C13A—C14A	1.386 (5)	N1C—C11C	1.426 (4)
C13A—H13A	0.9500	N2C—C3C	1.321 (4)
C14A—C15A	1.391 (5)	C3C—C3aC	1.444 (4)
C14A—H14A	0.9500	C3C—C31C	1.479 (4)
C15A—C16A	1.397 (4)	C3aC—C4C	1.400 (4)
C15A—H15A	0.9500	C3aC—C9aC	1.421 (4)
C16A—H16A	0.9500	C4C—C4aC	1.424 (4)
C31A—C32A	1.392 (4)	C4C—C41C	1.480 (4)
C31A—C36A	1.392 (4)	C4aC—C8aC	1.432 (4)
C32A—C33A	1.390 (4)	C4aC—C5C	1.434 (4)
C32A—H32A	0.9500	C5C—C6C	1.354 (5)
C33A—C34A	1.378 (5)	C5C—H5C	0.9500
C33A—H33A	0.9500	C6C—C7C	1.412 (5)
C34A—C35A	1.388 (4)	C6C—H6C	0.9500
C34A—H34A	0.9500	C7C—C8C	1.366 (4)
C35A—C36A	1.391 (4)	C7C—C70C	1.505 (4)
C35A—H35A	0.9500	C8C—C8aC	1.416 (4)
C36A—H36A	0.9500	C8C—H8C	0.9500
C41A—C42A	1.384 (4)	C8aC—N9C	1.362 (4)
C41A—C46A	1.397 (4)	N9C—C9aC	1.323 (4)
C42A—C43A	1.390 (4)	C11C—C12C	1.379 (4)
C42A—H42A	0.9500	C11C—C16C	1.387 (4)
C43A—C44A	1.383 (5)	C12C—C13C	1.386 (4)
C43A—H43A	0.9500	C12C—H12C	0.9500
C44A—C45A	1.384 (5)	C13C—C14C	1.386 (4)
C44A—H44A	0.9500	C13C—H13C	0.9500
C45A—C46A	1.395 (4)	C14C—C15C	1.383 (4)
C45A—H45A	0.9500	C14C—H14C	0.9500
C46A—H46A	0.9500	C15C—C16C	1.393 (4)
C70A—F71A	1.330 (3)	C15C—H15C	0.9500
C70A—F72A	1.343 (3)	C16C—H16C	0.9500
C70A—F73A	1.347 (3)	C31C—C36C	1.396 (4)
N1B—C9aB	1.371 (4)	C31C—C32C	1.401 (4)
N1B—N2B	1.372 (3)	C32C—C33C	1.381 (4)
N1B—C11B	1.432 (3)	C32C—H32C	0.9500
N2B—C3B	1.311 (3)	C33C—C34C	1.385 (5)
C3B—C3aB	1.446 (4)	C33C—H33C	0.9500
C3B—C31B	1.485 (4)	C34C—C35C	1.388 (5)
C3aB—C4B	1.391 (4)	C34C—H34C	0.9500
C3aB—C9aB	1.435 (4)	C35C—C36C	1.395 (4)
C4B—C4aB	1.426 (4)	C35C—H35C	0.9500
C4B—C41B	1.497 (4)	C36C—H36C	0.9500
C4aB—C5B	1.432 (4)	C41C—C42C	1.395 (4)
C4aB—C8aB	1.433 (4)	C41C—C46C	1.397 (4)
C5B—C6B	1.355 (4)	C42C—C43C	1.382 (5)
C5B—H5B	0.9500	C42C—H42C	0.9500
C6B—C7B	1.426 (4)	C43C—C44C	1.393 (6)
C6B—H6B	0.9500	C43C—H43C	0.9500
C7B—C8B	1.356 (4)	C44C—C45C	1.379 (6)
C7B—C70B	1.498 (5)	C44C—H44C	0.9500
C8B—C8aB	1.419 (4)	C45C—C46C	1.369 (5)
C8B—H8B	0.9500	C45C—H45C	0.9500
C8aB—N9B	1.360 (3)	C46C—H46C	0.9500
N9B—C9aB	1.318 (4)	C70C—F73D	1.331 (2)
C11B—C12B	1.391 (4)	C70C—F71C	1.337 (2)
C11B—C16B	1.395 (4)	C70C—F71E	1.338 (2)
C12B—C13B	1.392 (4)	C70C—F73F	1.340 (2)
C12B—H12B	0.9500	C70C—F71D	1.340 (2)
C13B—C14B	1.359 (5)	C70C—F72E	1.340 (2)
C13B—H13B	0.9500	C70C—F73E	1.341 (2)
C14B—C15B	1.386 (5)	C70C—F72C	1.342 (2)
C14B—H14B	0.9500	C70C—F71F	1.345 (2)
C15B—C16B	1.385 (4)	C70C—F72D	1.348 (2)
C15B—H15B	0.9500	C70C—F72F	1.348 (2)
C16B—H16B	0.9500	C70C—F73C	1.355 (2)
C31B—C36B	1.393 (4)
N2A—N1A—C9aA	111.1 (2)	C14B—C15B—H15B	119.6
N2A—N1A—C11A	119.0 (2)	C15B—C16B—C11B	119.1 (3)
C9aA—N1A—C11A	129.9 (2)	C15B—C16B—H16B	120.5
C3A—N2A—N1A	107.5 (2)	C11B—C16B—H16B	120.5
N2A—C3A—C3aA	110.7 (2)	C36B—C31B—C32B	119.3 (3)
N2A—C3A—C31A	118.9 (2)	C36B—C31B—C3B	122.1 (3)
C3aA—C3A—C31A	130.4 (2)	C32B—C31B—C3B	118.5 (3)
C4A—C3aA—C9aA	118.3 (2)	C33B—C32B—C31B	120.5 (3)
C4A—C3aA—C3A	136.9 (2)	C33B—C32B—H32B	119.8
C9aA—C3aA—C3A	104.7 (2)	C31B—C32B—H32B	119.8
C3aA—C4A—C4aA	116.5 (2)	C32B—C33B—C34B	120.2 (3)
C3aA—C4A—C41A	122.6 (2)	C32B—C33B—H33B	119.9
C4aA—C4A—C41A	121.0 (2)	C34B—C33B—H33B	119.9
C5A—C4aA—C4A	122.3 (2)	C35B—C34B—C33B	119.3 (3)
C5A—C4aA—C8aA	118.3 (2)	C35B—C34B—H34B	120.3
C4A—C4aA—C8aA	119.4 (2)	C33B—C34B—H34B	120.3
C6A—C5A—C4aA	121.3 (3)	C36B—C35B—C34B	120.9 (3)
C6A—C5A—H5A	119.4	C36B—C35B—H35B	119.6
C4aA—C5A—H5A	119.4	C34B—C35B—H35B	119.6
C5A—C6A—C7A	120.1 (3)	C35B—C36B—C31B	119.8 (3)
C5A—C6A—H6A	120.0	C35B—C36B—H36B	120.1
C7A—C6A—H6A	120.0	C31B—C36B—H36B	120.1
C8A—C7A—C6A	121.1 (3)	C42B—C41B—C46B	119.5 (3)
C8A—C7A—C70A	121.5 (3)	C42B—C41B—C4B	120.6 (3)
C6A—C7A—C70A	117.5 (2)	C46B—C41B—C4B	119.9 (3)
C7A—C8A—C8aA	120.4 (2)	C41B—C42B—C43B	120.2 (3)
C7A—C8A—H8A	119.8	C41B—C42B—H42B	119.9
C8aA—C8A—H8A	119.8	C43B—C42B—H42B	119.9
N9A—C8aA—C8A	117.6 (2)	C44B—C43B—C42B	120.1 (3)
N9A—C8aA—C4aA	123.6 (2)	C44B—C43B—H43B	119.9
C8A—C8aA—C4aA	118.8 (2)	C42B—C43B—H43B	119.9
C9aA—N9A—C8aA	114.0 (2)	C43B—C44B—C45B	120.2 (3)
N9A—C9aA—N1A	126.0 (2)	C43B—C44B—H44B	119.9
N9A—C9aA—C3aA	128.1 (2)	C45B—C44B—H44B	119.9
N1A—C9aA—C3aA	105.9 (2)	C44B—C45B—C46B	119.8 (3)
C16A—C11A—C12A	121.1 (3)	C44B—C45B—H45B	120.1
C16A—C11A—N1A	118.5 (2)	C46B—C45B—H45B	120.1
C12A—C11A—N1A	120.4 (3)	C45B—C46B—C41B	120.2 (3)
C13A—C12A—C11A	118.8 (3)	C45B—C46B—H46B	119.9
C13A—C12A—H12A	120.6	C41B—C46B—H46B	119.9
C11A—C12A—H12A	120.6	F71B—C70B—F73B	108.4 (4)
C14A—C13A—C12A	121.2 (3)	F71B—C70B—F72B	106.6 (3)
C14A—C13A—H13A	119.4	F73B—C70B—F72B	103.6 (3)
C12A—C13A—H13A	119.4	F71B—C70B—C7B	113.6 (3)
C13A—C14A—C15A	119.2 (3)	F73B—C70B—C7B	112.2 (3)
C13A—C14A—H14A	120.4	F72B—C70B—C7B	111.8 (3)
C15A—C14A—H14A	120.4	C9aC—N1C—N2C	110.2 (2)
C14A—C15A—C16A	120.6 (3)	C9aC—N1C—C11C	129.1 (2)
C14A—C15A—H15A	119.7	N2C—N1C—C11C	120.4 (2)
C16A—C15A—H15A	119.7	C3C—N2C—N1C	108.3 (2)
C11A—C16A—C15A	119.2 (3)	C3C—N2C—C70A	88.18 (17)
C11A—C16A—H16A	120.4	N1C—N2C—C70A	115.17 (17)
C15A—C16A—H16A	120.4	N2C—C3C—C3aC	109.9 (2)
C32A—C31A—C36A	119.5 (3)	N2C—C3C—C31C	117.4 (3)
C32A—C31A—C3A	120.4 (3)	C3aC—C3C—C31C	132.6 (3)
C36A—C31A—C3A	119.9 (2)	C4C—C3aC—C9aC	117.9 (3)
C33A—C32A—C31A	120.1 (3)	C4C—C3aC—C3C	137.6 (3)
C33A—C32A—H32A	120.0	C9aC—C3aC—C3C	104.6 (2)
C31A—C32A—H32A	120.0	C3aC—C4C—C4aC	116.4 (3)
C34A—C33A—C32A	120.0 (3)	C3aC—C4C—C41C	122.2 (3)
C34A—C33A—H33A	120.0	C4aC—C4C—C41C	121.4 (3)
C32A—C33A—H33A	120.0	C4C—C4aC—C8aC	119.9 (3)
C33A—C34A—C35A	120.5 (3)	C4C—C4aC—C5C	123.0 (3)
C33A—C34A—H34A	119.7	C8aC—C4aC—C5C	117.0 (3)
C35A—C34A—H34A	119.7	C6C—C5C—C4aC	121.5 (3)
C34A—C35A—C36A	119.6 (3)	C6C—C5C—H5C	119.2
C34A—C35A—H35A	120.2	C4aC—C5C—H5C	119.2
C36A—C35A—H35A	120.2	C5C—C6C—C7C	120.8 (3)
C35A—C36A—C31A	120.2 (3)	C5C—C6C—H6C	119.6
C35A—C36A—H36A	119.9	C7C—C6C—H6C	119.6
C31A—C36A—H36A	119.9	C8C—C7C—C6C	120.1 (3)
C42A—C41A—C46A	119.9 (3)	C8C—C7C—C70C	120.0 (3)
C42A—C41A—C4A	120.5 (3)	C6C—C7C—C70C	119.8 (3)
C46A—C41A—C4A	119.6 (3)	C7C—C8C—C8aC	120.6 (3)
C41A—C42A—C43A	120.0 (3)	C7C—C8C—H8C	119.7
C41A—C42A—H42A	120.0	C8aC—C8C—H8C	119.7
C43A—C42A—H42A	120.0	N9C—C8aC—C8C	116.6 (3)
C44A—C43A—C42A	120.1 (3)	N9C—C8aC—C4aC	123.4 (3)
C44A—C43A—H43A	120.0	C8C—C8aC—C4aC	119.9 (3)
C42A—C43A—H43A	120.0	C9aC—N9C—C8aC	114.4 (2)
C43A—C44A—C45A	120.5 (3)	N9C—C9aC—N1C	125.2 (3)
C43A—C44A—H44A	119.8	N9C—C9aC—C3aC	127.9 (3)
C45A—C44A—H44A	119.8	N1C—C9aC—C3aC	107.0 (2)
C44A—C45A—C46A	119.7 (3)	C12C—C11C—C16C	119.9 (3)
C44A—C45A—H45A	120.2	C12C—C11C—N1C	120.6 (2)
C46A—C45A—H45A	120.2	C16C—C11C—N1C	119.5 (2)
C45A—C46A—C41A	119.9 (3)	C11C—C12C—C13C	120.2 (3)
C45A—C46A—H46A	120.1	C11C—C12C—H12C	119.9
C41A—C46A—H46A	120.1	C13C—C12C—H12C	119.9
F71A—C70A—F72A	106.9 (2)	C12C—C13C—C14C	120.6 (3)
F71A—C70A—F73A	107.4 (2)	C12C—C13C—H13C	119.7
F72A—C70A—F73A	105.2 (2)	C14C—C13C—H13C	119.7
F71A—C70A—C7A	113.2 (2)	C15C—C14C—C13C	119.1 (3)
F72A—C70A—C7A	112.0 (2)	C15C—C14C—H14C	120.5
F73A—C70A—C7A	111.6 (2)	C13C—C14C—H14C	120.5
F71A—C70A—N2C	98.37 (17)	C14C—C15C—C16C	120.6 (3)
F72A—C70A—N2C	51.35 (13)	C14C—C15C—H15C	119.7
F73A—C70A—N2C	150.05 (19)	C16C—C15C—H15C	119.7
C7A—C70A—N2C	69.99 (16)	C11C—C16C—C15C	119.7 (3)
C70A—F72A—N2C	108.65 (15)	C11C—C16C—H16C	120.2
C9aB—N1B—N2B	110.7 (2)	C15C—C16C—H16C	120.2
C9aB—N1B—C11B	131.0 (2)	C36C—C31C—C32C	118.1 (3)
N2B—N1B—C11B	118.3 (2)	C36C—C31C—C3C	121.3 (3)
C3B—N2B—N1B	108.3 (2)	C32C—C31C—C3C	120.3 (3)
N2B—C3B—C3aB	110.4 (2)	C33C—C32C—C31C	120.9 (3)
N2B—C3B—C31B	116.5 (2)	C33C—C32C—H32C	119.5
C3aB—C3B—C31B	133.0 (2)	C31C—C32C—H32C	119.5
C4B—C3aB—C9aB	118.5 (3)	C32C—C33C—C34C	120.4 (3)
C4B—C3aB—C3B	137.5 (3)	C32C—C33C—H33C	119.8
C9aB—C3aB—C3B	104.0 (2)	C34C—C33C—H33C	119.8
C3aB—C4B—C4aB	116.3 (3)	C33C—C34C—C35C	119.8 (3)
C3aB—C4B—C41B	122.5 (3)	C33C—C34C—H34C	120.1
C4aB—C4B—C41B	121.2 (2)	C35C—C34C—H34C	120.1
C4B—C4aB—C5B	122.7 (3)	C34C—C35C—C36C	119.7 (3)
C4B—C4aB—C8aB	119.6 (3)	C34C—C35C—H35C	120.1
C5B—C4aB—C8aB	117.7 (3)	C36C—C35C—H35C	120.1
C6B—C5B—C4aB	121.6 (3)	C35C—C36C—C31C	121.0 (3)
C6B—C5B—H5B	119.2	C35C—C36C—H36C	119.5
C4aB—C5B—H5B	119.2	C31C—C36C—H36C	119.5
C5B—C6B—C7B	119.9 (3)	C42C—C41C—C46C	118.9 (3)
C5B—C6B—H6B	120.1	C42C—C41C—C4C	121.0 (3)
C7B—C6B—H6B	120.1	C46C—C41C—C4C	120.1 (3)
C8B—C7B—C6B	120.8 (3)	C43C—C42C—C41C	120.4 (3)
C8B—C7B—C70B	121.0 (3)	C43C—C42C—H42C	119.8
C6B—C7B—C70B	118.2 (3)	C41C—C42C—H42C	119.8
C7B—C8B—C8aB	120.6 (3)	C42C—C43C—C44C	119.8 (4)
C7B—C8B—H8B	119.7	C42C—C43C—H43C	120.1
C8aB—C8B—H8B	119.7	C44C—C43C—H43C	120.1
N9B—C8aB—C8B	116.7 (3)	C45C—C44C—C43C	119.7 (4)
N9B—C8aB—C4aB	123.9 (3)	C45C—C44C—H44C	120.1
C8B—C8aB—C4aB	119.4 (3)	C43C—C44C—H44C	120.1
C9aB—N9B—C8aB	114.7 (2)	C46C—C45C—C44C	120.7 (4)
N9B—C9aB—N1B	126.5 (3)	C46C—C45C—H45C	119.6
N9B—C9aB—C3aB	127.0 (3)	C44C—C45C—H45C	119.6
N1B—C9aB—C3aB	106.5 (2)	C45C—C46C—C41C	120.4 (4)
C12B—C11B—C16B	120.6 (3)	C45C—C46C—H46C	119.8
C12B—C11B—N1B	120.9 (3)	C41C—C46C—H46C	119.8
C16B—C11B—N1B	118.5 (2)	F73D—C70C—F71D	111.3 (6)
C11B—C12B—C13B	118.2 (3)	F71E—C70C—F72E	109.1 (5)
C11B—C12B—H12B	120.9	F71E—C70C—F73E	108.5 (5)
C13B—C12B—H12B	120.9	F72E—C70C—F73E	112.1 (6)
C14B—C13B—C12B	122.2 (3)	F71C—C70C—F72C	106.9 (5)
C14B—C13B—H13B	118.9	F73F—C70C—F71F	104.8 (6)
C12B—C13B—H13B	118.9	F73D—C70C—F72D	107.5 (6)
C13B—C14B—C15B	119.2 (3)	F71D—C70C—F72D	106.0 (6)
C13B—C14B—H14B	120.4	F73F—C70C—F72F	103.5 (6)
C15B—C14B—H14B	120.4	F71F—C70C—F72F	103.6 (6)
C16B—C15B—C14B	120.8 (3)	F71C—C70C—F73C	105.9 (5)
C16B—C15B—H15B	119.6	F72C—C70C—F73C	100.1 (5)
C9aA—N1A—N2A—C3A	1.6 (3)	N1B—C11B—C12B—C13B	−179.6 (3)
C11A—N1A—N2A—C3A	−178.5 (3)	C11B—C12B—C13B—C14B	0.9 (5)
N1A—N2A—C3A—C3aA	−0.1 (3)	C12B—C13B—C14B—C15B	−1.0 (6)
N1A—N2A—C3A—C31A	−178.0 (2)	C13B—C14B—C15B—C16B	0.2 (5)
N2A—C3A—C3aA—C4A	178.5 (3)	C14B—C15B—C16B—C11B	0.6 (5)
C31A—C3A—C3aA—C4A	−3.9 (6)	C12B—C11B—C16B—C15B	−0.7 (5)
N2A—C3A—C3aA—C9aA	−1.4 (3)	N1B—C11B—C16B—C15B	178.9 (3)
C31A—C3A—C3aA—C9aA	176.2 (3)	N2B—C3B—C31B—C36B	−136.7 (3)
C9aA—C3aA—C4A—C4aA	−3.3 (4)	C3aB—C3B—C31B—C36B	41.5 (5)
C3A—C3aA—C4A—C4aA	176.8 (3)	N2B—C3B—C31B—C32B	39.3 (4)
C9aA—C3aA—C4A—C41A	176.2 (3)	C3aB—C3B—C31B—C32B	−142.4 (3)
C3A—C3aA—C4A—C41A	−3.7 (5)	C36B—C31B—C32B—C33B	0.5 (4)
C3aA—C4A—C4aA—C5A	−179.3 (3)	C3B—C31B—C32B—C33B	−175.7 (3)
C41A—C4A—C4aA—C5A	1.2 (4)	C31B—C32B—C33B—C34B	−0.4 (4)
C3aA—C4A—C4aA—C8aA	0.9 (4)	C32B—C33B—C34B—C35B	0.3 (4)
C41A—C4A—C4aA—C8aA	−178.6 (3)	C33B—C34B—C35B—C36B	−0.3 (4)
C4A—C4aA—C5A—C6A	177.7 (3)	C34B—C35B—C36B—C31B	0.3 (4)
C8aA—C4aA—C5A—C6A	−2.5 (4)	C32B—C31B—C36B—C35B	−0.4 (4)
C4aA—C5A—C6A—C7A	1.3 (5)	C3B—C31B—C36B—C35B	175.6 (3)
C5A—C6A—C7A—C8A	0.6 (5)	C3aB—C4B—C41B—C42B	62.3 (4)
C5A—C6A—C7A—C70A	−179.9 (3)	C4aB—C4B—C41B—C42B	−116.7 (3)
C6A—C7A—C8A—C8aA	−1.2 (4)	C3aB—C4B—C41B—C46B	−117.0 (3)
C70A—C7A—C8A—C8aA	179.3 (3)	C4aB—C4B—C41B—C46B	64.1 (4)
C7A—C8A—C8aA—N9A	179.8 (3)	C46B—C41B—C42B—C43B	−1.0 (4)
C7A—C8A—C8aA—C4aA	−0.1 (4)	C4B—C41B—C42B—C43B	179.8 (3)
C5A—C4aA—C8aA—N9A	−178.0 (3)	C41B—C42B—C43B—C44B	0.8 (4)
C4A—C4aA—C8aA—N9A	1.8 (4)	C42B—C43B—C44B—C45B	0.6 (4)
C5A—C4aA—C8aA—C8A	1.9 (4)	C43B—C44B—C45B—C46B	−1.8 (4)
C4A—C4aA—C8aA—C8A	−178.3 (3)	C44B—C45B—C46B—C41B	1.6 (4)
C8A—C8aA—N9A—C9aA	178.4 (2)	C42B—C41B—C46B—C45B	−0.2 (4)
C4aA—C8aA—N9A—C9aA	−1.7 (4)	C4B—C41B—C46B—C45B	179.1 (3)
C8aA—N9A—C9aA—N1A	−179.4 (3)	C8B—C7B—C70B—F71B	4.4 (6)
C8aA—N9A—C9aA—C3aA	−1.1 (4)	C6B—C7B—C70B—F71B	−176.4 (3)
N2A—N1A—C9aA—N9A	176.2 (3)	C8B—C7B—C70B—F73B	127.8 (4)
C11A—N1A—C9aA—N9A	−3.6 (5)	C6B—C7B—C70B—F73B	−53.0 (5)
N2A—N1A—C9aA—C3aA	−2.5 (3)	C8B—C7B—C70B—F72B	−116.3 (4)
C11A—N1A—C9aA—C3aA	177.7 (3)	C6B—C7B—C70B—F72B	62.9 (5)
C4A—C3aA—C9aA—N9A	3.7 (5)	C9aC—N1C—N2C—C3C	−0.1 (3)
C3A—C3aA—C9aA—N9A	−176.4 (3)	C11C—N1C—N2C—C3C	−174.5 (2)
C4A—C3aA—C9aA—N1A	−177.7 (2)	C9aC—N1C—N2C—F72A	117.5 (2)
C3A—C3aA—C9aA—N1A	2.3 (3)	C11C—N1C—N2C—F72A	−56.9 (3)
N2A—N1A—C11A—C16A	−31.1 (4)	C9aC—N1C—N2C—C70A	96.7 (2)
C9aA—N1A—C11A—C16A	148.7 (3)	C11C—N1C—N2C—C70A	−77.7 (3)
N2A—N1A—C11A—C12A	147.9 (3)	F71A—C70A—N2C—C3C	−25.6 (2)
C9aA—N1A—C11A—C12A	−32.2 (4)	F72A—C70A—N2C—C3C	−130.5 (2)
C16A—C11A—C12A—C13A	−0.4 (4)	F73A—C70A—N2C—C3C	−175.0 (4)
N1A—C11A—C12A—C13A	−179.5 (3)	C7A—C70A—N2C—C3C	86.2 (2)
C11A—C12A—C13A—C14A	0.3 (5)	F71A—C70A—N2C—N1C	−135.0 (2)
C12A—C13A—C14A—C15A	0.0 (5)	F72A—C70A—N2C—N1C	120.1 (2)
C13A—C14A—C15A—C16A	0.0 (5)	F73A—C70A—N2C—N1C	75.6 (4)
C12A—C11A—C16A—C15A	0.4 (4)	C7A—C70A—N2C—N1C	−23.2 (2)
N1A—C11A—C16A—C15A	179.4 (3)	C7A—C70A—N2C—F72A	−143.3 (3)
C14A—C15A—C16A—C11A	−0.2 (4)	N1C—N2C—C3C—C3aC	−1.4 (3)
N2A—C3A—C31A—C32A	−47.9 (4)	F72A—N2C—C3C—C3aC	−132.7 (2)
C3aA—C3A—C31A—C32A	134.7 (3)	C70A—N2C—C3C—C3aC	−117.4 (2)
N2A—C3A—C31A—C36A	127.2 (3)	N1C—N2C—C3C—C31C	175.2 (2)
C3aA—C3A—C31A—C36A	−50.2 (4)	F72A—N2C—C3C—C31C	43.9 (3)
C36A—C31A—C32A—C33A	−1.1 (4)	C70A—N2C—C3C—C31C	59.3 (2)
C3A—C31A—C32A—C33A	174.1 (3)	N2C—C3C—C3aC—C4C	−178.1 (3)
C31A—C32A—C33A—C34A	0.3 (5)	C31C—C3C—C3aC—C4C	6.0 (6)
C32A—C33A—C34A—C35A	0.6 (5)	N2C—C3C—C3aC—C9aC	2.3 (3)
C33A—C34A—C35A—C36A	−0.7 (5)	C31C—C3C—C3aC—C9aC	−173.6 (3)
C34A—C35A—C36A—C31A	−0.1 (4)	C9aC—C3aC—C4C—C4aC	2.3 (4)
C32A—C31A—C36A—C35A	0.9 (4)	C3C—C3aC—C4C—C4aC	−177.3 (3)
C3A—C31A—C36A—C35A	−174.2 (3)	C9aC—C3aC—C4C—C41C	−178.5 (3)
C3aA—C4A—C41A—C42A	−62.7 (4)	C3C—C3aC—C4C—C41C	2.0 (6)
C4aA—C4A—C41A—C42A	116.7 (3)	C3aC—C4C—C4aC—C8aC	−0.7 (4)
C3aA—C4A—C41A—C46A	116.9 (3)	C41C—C4C—C4aC—C8aC	−179.9 (3)
C4aA—C4A—C41A—C46A	−63.7 (4)	C3aC—C4C—C4aC—C5C	−178.6 (3)
C46A—C41A—C42A—C43A	1.4 (4)	C41C—C4C—C4aC—C5C	2.1 (5)
C4A—C41A—C42A—C43A	−179.0 (3)	C4C—C4aC—C5C—C6C	178.3 (3)
C41A—C42A—C43A—C44A	−1.7 (4)	C8aC—C4aC—C5C—C6C	0.3 (5)
C42A—C43A—C44A—C45A	1.0 (5)	C4aC—C5C—C6C—C7C	−0.6 (5)
C43A—C44A—C45A—C46A	0.0 (5)	C5C—C6C—C7C—C8C	1.0 (5)
C44A—C45A—C46A—C41A	−0.3 (4)	C5C—C6C—C7C—C70C	−177.4 (3)
C42A—C41A—C46A—C45A	−0.4 (4)	C6C—C7C—C8C—C8aC	−1.1 (5)
C4A—C41A—C46A—C45A	180.0 (3)	C70C—C7C—C8C—C8aC	177.4 (3)
C8A—C7A—C70A—F71A	4.0 (4)	C7C—C8C—C8aC—N9C	−177.0 (3)
C6A—C7A—C70A—F71A	−175.5 (3)	C7C—C8C—C8aC—C4aC	0.7 (4)
C8A—C7A—C70A—F72A	−116.9 (3)	C4C—C4aC—C8aC—N9C	−0.8 (4)
C6A—C7A—C70A—F72A	63.6 (3)	C5C—C4aC—C8aC—N9C	177.3 (3)
C8A—C7A—C70A—F73A	125.4 (3)	C4C—C4aC—C8aC—C8C	−178.4 (3)
C6A—C7A—C70A—F73A	−54.1 (4)	C5C—C4aC—C8aC—C8C	−0.3 (4)
C8A—C7A—C70A—N2C	−86.7 (3)	C8C—C8aC—N9C—C9aC	178.1 (3)
C6A—C7A—C70A—N2C	93.8 (3)	C4aC—C8aC—N9C—C9aC	0.4 (4)
C9aB—N1B—N2B—C3B	−0.1 (3)	C8aC—N9C—C9aC—N1C	−179.6 (3)
C11B—N1B—N2B—C3B	178.0 (3)	C8aC—N9C—C9aC—C3aC	1.5 (4)
N1B—N2B—C3B—C3aB	−0.3 (3)	N2C—N1C—C9aC—N9C	−177.4 (3)
N1B—N2B—C3B—C31B	178.4 (2)	C11C—N1C—C9aC—N9C	−3.7 (5)
N2B—C3B—C3aB—C4B	−177.3 (3)	N2C—N1C—C9aC—C3aC	1.6 (3)
C31B—C3B—C3aB—C4B	4.4 (6)	C11C—N1C—C9aC—C3aC	175.4 (3)
N2B—C3B—C3aB—C9aB	0.5 (3)	C4C—C3aC—C9aC—N9C	−3.0 (5)
C31B—C3B—C3aB—C9aB	−177.8 (3)	C3C—C3aC—C9aC—N9C	176.7 (3)
C9aB—C3aB—C4B—C4aB	2.2 (4)	C4C—C3aC—C9aC—N1C	178.0 (3)
C3B—C3aB—C4B—C4aB	179.8 (3)	C3C—C3aC—C9aC—N1C	−2.3 (3)
C9aB—C3aB—C4B—C41B	−176.8 (3)	C9aC—N1C—C11C—C12C	22.9 (4)
C3B—C3aB—C4B—C41B	0.8 (5)	N2C—N1C—C11C—C12C	−163.9 (3)
C3aB—C4B—C4aB—C5B	−178.8 (3)	C9aC—N1C—C11C—C16C	−156.7 (3)
C41B—C4B—C4aB—C5B	0.2 (4)	N2C—N1C—C11C—C16C	16.5 (4)
C3aB—C4B—C4aB—C8aB	−0.4 (4)	C16C—C11C—C12C—C13C	0.6 (5)
C41B—C4B—C4aB—C8aB	178.6 (3)	N1C—C11C—C12C—C13C	−179.0 (3)
C4B—C4aB—C5B—C6B	179.4 (3)	C11C—C12C—C13C—C14C	−0.7 (5)
C8aB—C4aB—C5B—C6B	1.0 (5)	C12C—C13C—C14C—C15C	−0.2 (5)
C4aB—C5B—C6B—C7B	−0.7 (5)	C13C—C14C—C15C—C16C	1.3 (5)
C5B—C6B—C7B—C8B	0.5 (5)	C12C—C11C—C16C—C15C	0.5 (5)
C5B—C6B—C7B—C70B	−178.7 (3)	N1C—C11C—C16C—C15C	−179.9 (3)
C6B—C7B—C8B—C8aB	−0.6 (5)	C14C—C15C—C16C—C11C	−1.5 (5)
C70B—C7B—C8B—C8aB	178.6 (3)	N2C—C3C—C31C—C36C	−139.9 (3)
C7B—C8B—C8aB—N9B	−178.1 (3)	C3aC—C3C—C31C—C36C	35.8 (5)
C7B—C8B—C8aB—C4aB	0.9 (5)	N2C—C3C—C31C—C32C	34.0 (4)
C4B—C4aB—C8aB—N9B	−0.6 (4)	C3aC—C3C—C31C—C32C	−150.3 (3)
C5B—C4aB—C8aB—N9B	177.9 (3)	C36C—C31C—C32C—C33C	2.1 (4)
C4B—C4aB—C8aB—C8B	−179.5 (3)	C3C—C31C—C32C—C33C	−172.0 (3)
C5B—C4aB—C8aB—C8B	−1.0 (4)	C31C—C32C—C33C—C34C	−2.2 (5)
C8B—C8aB—N9B—C9aB	178.6 (3)	C32C—C33C—C34C—C35C	0.2 (5)
C4aB—C8aB—N9B—C9aB	−0.4 (4)	C33C—C34C—C35C—C36C	1.7 (5)
C8aB—N9B—C9aB—N1B	−179.0 (3)	C34C—C35C—C36C—C31C	−1.7 (5)
C8aB—N9B—C9aB—C3aB	2.4 (4)	C32C—C31C—C36C—C35C	−0.2 (4)
N2B—N1B—C9aB—N9B	−178.3 (3)	C3C—C31C—C36C—C35C	173.8 (3)
C11B—N1B—C9aB—N9B	3.9 (5)	C3aC—C4C—C41C—C42C	56.6 (4)
N2B—N1B—C9aB—C3aB	0.5 (3)	C4aC—C4C—C41C—C42C	−124.1 (3)
C11B—N1B—C9aB—C3aB	−177.4 (3)	C3aC—C4C—C41C—C46C	−120.1 (3)
C4B—C3aB—C9aB—N9B	−3.5 (5)	C4aC—C4C—C41C—C46C	59.1 (4)
C3B—C3aB—C9aB—N9B	178.1 (3)	C46C—C41C—C42C—C43C	1.3 (5)
C4B—C3aB—C9aB—N1B	177.7 (3)	C4C—C41C—C42C—C43C	−175.5 (3)
C3B—C3aB—C9aB—N1B	−0.6 (3)	C41C—C42C—C43C—C44C	−1.0 (5)
C9aB—N1B—C11B—C12B	−5.5 (5)	C42C—C43C—C44C—C45C	0.3 (5)
N2B—N1B—C11B—C12B	176.8 (3)	C43C—C44C—C45C—C46C	0.2 (6)
C9aB—N1B—C11B—C16B	174.9 (3)	C44C—C45C—C46C—C41C	0.1 (6)
N2B—N1B—C11B—C16B	−2.8 (4)	C42C—C41C—C46C—C45C	−0.8 (5)
C16B—C11B—C12B—C13B	0.0 (5)	C4C—C41C—C46C—C45C	176.0 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C12A—H12A···N9A	0.95	2.59	3.084 (4)	113
C12B—H12B···N9B	0.95	2.33	2.983 (4)	125
C12C—H12C···N9C	0.95	2.34	2.943 (4)	121
C32B—H32B···Cg1^i	0.95	2.65	3.49	149
C42B—H42B···Cg2^i	0.95	2.92	3.83	161
C45B—H45B···Cg3^ii	0.95	2.96	3.90	176
C44B—H44B···Cg4	0.95	3.04	3.87	147
C46C—H46C···Cg5	0.95	3.08	3.90	145

Symmetry codes: (i) x−y+1, x+1, z−1/6; (ii) −x+y, −x+1, z+1/3.