2'-(4-Fluoro­phenyl)-[1,2,3]­triazolo[4',5':16,17]­androst-5-en-3[beta]-ol methanol hemisolvate

The asymmetric unit of the title compound, C₂₅H₃₀FN₃O·0.5CH₃OH, contains four symmetry-independent steroid and two methanol mol­ecules. The conformations of the independent steroid mol­ecules are very similar. Intermolecular O-H...O hydrogen bonds create two independent chains, each of which links two of the independent steroid mol­ecules plus one methanol mol­ecule via a co-operative O-H...O-H...O-H pattern. Intermolecular C-H...O and C-H...F interactions are also observed.

S1. Comment

The present crystallographic analysis of the title compound, (I), extends our ongoing investigation of a series of androstene derivatives in order to determine the influence of different functionalities on the structure of the steroid skeleton, in particular the effect of substituents at the C3, C16 and C17 positions (Thamotharan et al., 2002, and references therein; Thamotharan et al., 2004). \sch

The crystals of (I) are enantiomerically pure. However, due to the absence of any significant anomalous scatterers in (I), the absolute configuration of the molecule has not been determined by the present X-ray diffraction experiment. The enantiomer used in the refinement was assumed to correspond with the configuration of the known chiral centres in a precursor molecule, which remained unchanged during the synthesis of (I).

The unit cell of (I), which is the asymmetric unit in this case, contains four symmetry-independent molecules of the steroid plus two molecules of methanol. The structure was tested carefully for a relationship from a higher-symmetry space group using the program PLATON (Spek, 2003), but none could be found. The corresponding bond lengths and angles for the independent molecules agree well with each other. A view of the one of the four independent steroid molecules, with atom-labelling scheme, is shown in Fig. 1.

The steroid molecules in (I) all have the same absolute configuration and longitudinally are aligned roughly parallel to one another, with adjacent molecules reversed end to end (Fig. 2). Curiously, three of the four independent steroid molecules lie with their methyl groups all pointing in roughly the same direction, while the fourth steroid molecule, B, is turned over, with its methyl groups pointing in the opposite direction. The core skeletons of the four independent steroid molecules have almost identical conformations, with only very minor differences in the puckering of the hydroxy-substituted cyclohexane ring (see below) or in the orientation of the plane of the p-fluorophenyl ring. Excluding the atoms of the p-fluorophenyl and hydroxy groups, the best unweighted r.m.s. fit of the corresponding remaining non-H atoms from any two molecules is 0.06 Å for molecules B and C, while the worst fit is 0.13 Å for molecules B and D. The angles between the mean planes through the p-fluorophenyl ring (excluding the F atom) and the adjacent five-membered ring are 18.42 (18), 19.23 (18), 2.84 (19) and 20.01 (18)° for molecules A to D, respectively, which demonstrates that the orientation of the p-fluorophenyl ring in molecule C is twisted slightly compared with its orientation in the other three molecules.

Cyclohexane ring A of the steroid nucleus adopts a slightly distorted chair conformation in each of the four independent molecules, with the degree of distortion being molecule A ≈ B > C > D. The key puckering parameter (Cremer & Pople, 1975) for a chair conformation is θ, which should be 0° for an ideal chair. The values of θ are 10.0 (4), 9.8 (4), 6.6 (4)and 5.0 (4)° for molecules A to D, respectively, for the generic atom sequence C1/C2/C3/C4/C5/C10. Thus, the presence of a hydroxy group at C3 has slightly disturbed the usual chair conformation of ring A of the steroid nucleus in the molecules, although least of all in molecule D. The C3—O3 bond is oriented equatorially in all four molecules and is (+)-synclinal to the C3—C4 bond in molecules B, C and D, while it is (-)-synclinal to the C3—C4 bond in molecule A.

In cyclohexene ring B, the C5═C6 (Csp²—Csp²) distances of 1.327 (4), 1.322 (4), 1.324 (5) and 1.326 (5) Å in molecules A to D, respectively, confirm the localization of the double bond at this position. This double bond imposes an almost perfect 8β,9α-half-chair conformation on ring B in all four independent molecules. The ideal half-chair puckering parameters are θ = 50.8° and ϕ₂ = (60n + 30)° (Cremer & Pople, 1975), and for the generic atom sequence C5/C6/C7/C8/C9/C10 of ring B, the experimental puckering parameters are, for molecule A, θ = 51.5 (4)° and ϕ₂ = 211.5 (5)°, for molecule B, θ = 49.9 (4)° and ϕ₂ = 212.1 (6)°, for molecule C, θ = 52.3 (4)° and ϕ₂ = 211.3 (5)°, and for molecule D, θ = 51.7 (4)° and ϕ₂ = 212.9 (5)°.

Ring C assumes a distorted chair conformation in all four independent molecules, with the degree of distortion being molecule D ≈ A > C > B. The values of the puckering parameter θ are 17.1 (4), 11.4 (4), 13.1 (4) and 17.1 (4)° for molecules A to D, respectively, for the generic atom sequence C8/C9/C11/C12/C13/C14.

The five-membered ring D of the steroid nucleus adopts a conformation approximately halfway between that of a 13β,14α-half-chair and a 14α-envelope conformation in all four independent molecules. The critical puckering parameter is ϕ₂ (Cremer & Pople, 1975), which has values of 206.9 (6), 207.8 (6), 209.3 (6) and 208.3 (6)° for molecules A to D, respectively, for the generic atom sequence C13/C14/C15/C16/C17. The nearest ϕ₂ values for ideal half-chair and envelope conformations are 198 and 216°, respectively, so the experimental values are very close to the halfway point between the ideal extremes. The pseudo-rotation angle and maximum torsion angle (Rao et al., 1981) are 8.1 (4) and 35.2 (2)° for molecule A, 9.1 (4) and 36.3 (2)° for molecule B, 10.7 (4) and 37.5 (2)° for molecule C, and 9.4 (4) and 36.7 (2)° for molecule D.

The pseudo-torsion angles C19A—C10A···C13A—C18A = 8.4 (3)° in molecule A, C19B—C10B···C13B—C18B = 10.7 (3)° in molecule B, C19C—C10C···C13C—C18C = 6.8 (3)° in molecule C and C19D—C10D···C13D—C18D = 8.2 (3)° in molecule D provide a quantitative measure of the twist about the length of the molecule, and show that the molecules in (I) are not twisted to any significant degree and that the entire molecule is quite flat, rather than being folded.

In (I), the hydroxy substituent O3B—H of molecule B acts as a donor for an intermolecular hydrogen bond with the hydroxy atom O3A of a neighbouring molecule A (Table 1), and simultaneously acts as an acceptor for an intermolecular hydrogen bond from the hydroxy group O1E—H of one of the methanol molecules. In turn, atom O1E of this methanol molecule acts as an acceptor for an intermolecular hydrogen bond from the hydroxy group O3A—H of a second molecule A. This sequence links steroid molecules B and A, plus one of the independent methanol molecules, in that order, into a cooperative O—H···O—H···O—H pattern, thus producing a chain which runs parallel to the [100] direction and has a graph-set motif of C₃³(6) (Bernstein et al., 1995). The two steroid molecules extend outwards perpendicular to the direction of this chain and almost diametrically opposed to each other. An identical pattern of intermolecular hydrogen bonds links steroid molecules C and D, plus the second independent methanol molecule, in that order, into chains which run parallel to the [100] direction. Thus, the structure contains two symmetry-independent hydrogen-bonded chain motifs, which lie parallel to each other but run in opposite directions (Fig. 3).

Atoms C18A and C18D participate in weak intermolecular C—H···F interactions with atoms F26D and F26A, respectively, of different neighbouring steroid molecules. These interactions serve to link steroid molecule A to molecule D, then to another molecule A, thus creating a chain with a graph-set motif of C₂²(22) running parallel to the [111] direction. Atom C14C has a similar interaction with atom F26B, thus linking steroid molecule C to D, but there is no reciprocal interaction to complete a chain or ring motif. However, all C—H···F interactions act to cross-link the two symmetry-independent O—H···O hydrogen-bonded chains. A weak intermolecular C—H···O interaction also exists between atoms C15A and O15A of two adjacent steroid molecules of type A, thus building a chain parallel to the y axis with a graph-set motif of C(10). Atom C15D of molecule D interacts with atom O3C of molecule C, but there is no further interaction emanating from molecule C.

S2. Experimental

A solution of 3β-acetoxy-2'-p-fluorophenyl-5-androsteno[16,17 − d]triazole (0.2 g, 0.45 mmol) in methanol (30 ml) and potassium hydroxide (0.2 g) was refluxed for 30 min. The reaction mixture was poured into ice cold water and neutralized with glacial acetic acid. The product obtained was filtered, washed, dried and crystallized from methanol to afford (I) (institution code DPJ-258; yield 0.18 g, 99.28%; m.p. 487–489 K).

S3. Refinement

The positions of the hydroxy H atoms were determined from a difference Fourier map and refined freely along with their isotropic displacement parameters. The methyl H atoms were constrained to an ideal geometry (C—H = 0.98 Å), with U_iso(H) = 1.5U_eq(C), but were allowed to rotate freely about the C—C bonds. All remaining H atoms were placed in geometrically idealized positions (C—H = 0.95–1.00 Å) and were constrained to ride on their parent atoms. Due to the absence of any significant anomalous scatterers in (I), attempts to confirm the absolute structure by refinement of the Flack (1983) parameter in the presence of 6782 sets of Friedel equivalents led to an inconclusive value (Flack & Bernardinelli, 2000) of 0.1 (4). Therefore, the Friedel pairs were merged before the final refinement and the absolute configuration was assigned to correspond with that of the known chiral centres in a precursor molecule, which remained unchanged during the synthesis of (I). Reflections 012, 011, 012, 004, 010, 011, 113, 012, 011 and 113 were partially obscured by the beam stop and were omitted.

Computing details

Data collection: COLLECT (Nonius, 2000); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SnB (Miller et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2003).

Figures

	Fig. 1. A view of the one of the four independent steroid molecules of (I), showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 30% probability level and H atoms are represented by circles of arbitrary radii. The other three molecules are similarly labelled (e.g. C1A = C1B = C1C = C1D).
	Fig. 2. A view of the unique molecules of (I) in the unit cell projected down the a axis. All H atoms have been omitted for clarity.
	Fig. 3. Two symmetry-independent hydrogen-bonded chain motifs in (I), showing the O—H···O—H···O—H pattern.

2'-(4-Fluorophenyl)-[1,2,3]triazolo[4',5':16,17]androst-5-en-3β-ol methanol hemisolvate

Crystal data

C25H30FN3O·0.5CH4O	Z = 4
Mr = 423.54	F(000) = 908
Triclinic, P1	Dx = 1.266 Mg m^−3
Hall symbol: P 1	Melting point: 487 K
a = 6.8086 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.5682 (3) Å	Cell parameters from 7675 reflections
c = 32.5223 (7) Å	θ = 2.0–25.0°
α = 80.7761 (9)°	µ = 0.09 mm^−1
β = 87.7492 (13)°	T = 160 K
γ = 74.1122 (11)°	Prism, pale yellow
V = 2221.61 (9) Å^3	0.35 × 0.10 × 0.08 mm

Data collection

Nonius KappaCCD area-detector diffractometer	6305 reflections with I > 2σ(I)
Radiation source: Nonius FR591 sealed-tube generator	Rint = 0.055
Horizontally mounted graphite crystal monochromator	θmax = 25.1°, θmin = 2.6°
Detector resolution: 9 pixels mm^-1	h = −8→8
ϕ and ω scans with κ offsets	k = −11→12
30909 measured reflections	l = −38→38
7832 independent reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.042	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.093	w = 1/[σ^2(Fo^2) + (0.0402P)^2 + 0.1129P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
7832 reflections	Δρmax = 0.17 e Å^−3
1152 parameters	Δρmin = −0.18 e Å^−3
3 restraints	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0138 (16)

Special details

Experimental. Solvent used: ethyl acetate Cooling Device: Oxford Cryosystems Cryostream 700 Crystal mount: glued on a glass fibre Mosaicity (°.): 0.577 (1) Frames collected: 654 Seconds exposure per frame: 56 Degrees rotation per frame: 1.4 Crystal-Detector distance (mm): 33.00

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
F26A	0.2136 (3)	1.2713 (2)	1.09171 (7)	0.0525 (6)
O3A	0.6170 (4)	−0.1382 (2)	0.84771 (8)	0.0395 (6)
H3A	0.513 (7)	−0.129 (5)	0.8325 (15)	0.083 (17)*
N20A	0.4961 (4)	0.7450 (3)	1.00991 (9)	0.0323 (7)
N21A	0.3666 (4)	0.8663 (3)	0.99710 (8)	0.0311 (6)
N22A	0.2730 (4)	0.8829 (3)	0.95977 (8)	0.0332 (7)
C1A	0.6883 (5)	0.0591 (3)	0.92933 (10)	0.0348 (8)
H11	0.7975	0.0400	0.9505	0.042*
H12	0.5584	0.0618	0.9444	0.042*
C2A	0.7334 (5)	−0.0552 (3)	0.90414 (11)	0.0360 (8)
H21	0.8709	−0.0666	0.8916	0.043*
H22	0.7322	−0.1389	0.9227	0.043*
C3A	0.5758 (5)	−0.0273 (3)	0.87016 (10)	0.0325 (8)
H31	0.4378	−0.0160	0.8832	0.039*
C4A	0.5789 (5)	0.0998 (3)	0.84192 (11)	0.0347 (8)
H41	0.7143	0.0888	0.8285	0.042*
H42	0.4749	0.1184	0.8197	0.042*
C5A	0.5366 (5)	0.2159 (3)	0.86546 (10)	0.0301 (8)
C6A	0.3861 (5)	0.3246 (3)	0.85368 (10)	0.0335 (8)
H61	0.3063	0.3255	0.8303	0.040*
C7A	0.3330 (5)	0.4459 (3)	0.87461 (11)	0.0352 (8)
H71	0.2038	0.4506	0.8901	0.042*
H72	0.3111	0.5264	0.8532	0.042*
C8A	0.4999 (5)	0.4446 (3)	0.90448 (10)	0.0278 (7)
H81	0.6182	0.4642	0.8880	0.033*
C9A	0.5709 (5)	0.3063 (3)	0.93096 (10)	0.0292 (8)
H91	0.4432	0.2842	0.9421	0.035*
C10A	0.6718 (5)	0.1980 (3)	0.90378 (10)	0.0294 (8)
C11A	0.6999 (5)	0.3002 (3)	0.96981 (10)	0.0361 (8)
H111	0.7012	0.2172	0.9891	0.043*
H112	0.8423	0.2943	0.9608	0.043*
C12A	0.6264 (5)	0.4187 (3)	0.99411 (10)	0.0357 (8)
H121	0.4990	0.4134	1.0092	0.043*
H122	0.7312	0.4150	1.0149	0.043*
C13A	0.5879 (5)	0.5494 (3)	0.96404 (10)	0.0302 (8)
C14A	0.4234 (5)	0.5488 (3)	0.93240 (10)	0.0287 (7)
H141	0.3127	0.5210	0.9495	0.034*
C15A	0.3274 (5)	0.6954 (3)	0.91241 (10)	0.0324 (8)
H151	0.4057	0.7230	0.8879	0.039*
H152	0.1830	0.7111	0.9043	0.039*
C16A	0.3469 (5)	0.7634 (3)	0.94844 (11)	0.0307 (8)
C17A	0.4818 (5)	0.6801 (3)	0.97877 (10)	0.0297 (8)
C18A	0.7873 (5)	0.5662 (4)	0.94260 (11)	0.0403 (9)
H181	0.7551	0.6405	0.9194	0.060*
H182	0.8587	0.4842	0.9319	0.060*
H183	0.8749	0.5847	0.9628	0.060*
C19A	0.8869 (5)	0.2062 (3)	0.88879 (11)	0.0368 (8)
H191	0.9305	0.1523	0.8665	0.055*
H192	0.9836	0.1724	0.9121	0.055*
H193	0.8829	0.2991	0.8782	0.055*
C23A	0.3260 (5)	0.9711 (3)	1.02199 (10)	0.0293 (8)
C24A	0.3727 (5)	0.9406 (3)	1.06381 (11)	0.0362 (9)
H241	0.4312	0.8510	1.0762	0.043*
C25A	0.3330 (5)	1.0429 (4)	1.08760 (11)	0.0372 (9)
H251	0.3638	1.0248	1.1165	0.045*
C26A	0.2485 (5)	1.1702 (3)	1.06826 (11)	0.0355 (9)
C27A	0.2003 (5)	1.2023 (3)	1.02709 (11)	0.0379 (9)
H271	0.1421	1.2922	1.0149	0.046*
C28A	0.2383 (5)	1.1001 (3)	1.00323 (11)	0.0340 (8)
H281	0.2044	1.1189	0.9744	0.041*
F26B	0.5592 (3)	−0.2582 (2)	0.47092 (6)	0.0465 (5)
O3B	0.9840 (4)	0.7557 (3)	0.81571 (8)	0.0452 (7)
H3B	0.864 (7)	0.795 (4)	0.8270 (14)	0.077 (15)*
N22B	0.6800 (4)	0.2214 (3)	0.55146 (8)	0.0322 (7)
N21B	0.6520 (4)	0.1016 (3)	0.56823 (8)	0.0291 (6)
N20B	0.6260 (4)	0.0821 (3)	0.61002 (8)	0.0311 (6)
C1B	0.8546 (5)	0.4596 (3)	0.78353 (10)	0.0356 (8)
H13	0.7952	0.3907	0.7992	0.043*
H14	0.9954	0.4147	0.7757	0.043*
C2B	0.8647 (5)	0.5592 (3)	0.81229 (10)	0.0354 (8)
H23	0.7259	0.6002	0.8221	0.042*
H24	0.9506	0.5123	0.8369	0.042*
C3B	0.9537 (5)	0.6664 (4)	0.78910 (11)	0.0388 (9)
H32	1.0906	0.6213	0.7785	0.047*
C4B	0.8207 (5)	0.7393 (3)	0.75164 (11)	0.0373 (9)
H43	0.8833	0.8065	0.7359	0.045*
H44	0.6849	0.7867	0.7613	0.045*
C5B	0.7950 (5)	0.6445 (3)	0.72309 (10)	0.0309 (8)
C6B	0.8300 (5)	0.6688 (3)	0.68271 (11)	0.0368 (9)
H62	0.8718	0.7468	0.6726	0.044*
C7B	0.8086 (6)	0.5825 (4)	0.65175 (11)	0.0385 (9)
H73	0.9464	0.5346	0.6431	0.046*
H74	0.7367	0.6398	0.6267	0.046*
C8B	0.6927 (5)	0.4816 (3)	0.66868 (10)	0.0293 (8)
H82	0.5438	0.5286	0.6692	0.035*
C9B	0.7645 (5)	0.4176 (3)	0.71340 (10)	0.0287 (7)
H92	0.9160	0.3811	0.7118	0.034*
C10B	0.7278 (5)	0.5224 (3)	0.74340 (10)	0.0279 (7)
C11B	0.6814 (5)	0.2974 (3)	0.73008 (10)	0.0359 (8)
H113	0.5357	0.3310	0.7372	0.043*
H114	0.7556	0.2503	0.7561	0.043*
C12B	0.6995 (5)	0.1965 (3)	0.69987 (10)	0.0355 (8)
H123	0.8451	0.1498	0.6964	0.043*
H124	0.6274	0.1292	0.7115	0.043*
C13B	0.6070 (5)	0.2678 (3)	0.65770 (10)	0.0300 (8)
C14B	0.7229 (5)	0.3745 (3)	0.64174 (10)	0.0297 (8)
H142	0.8710	0.3254	0.6448	0.036*
C15B	0.6853 (5)	0.4127 (3)	0.59410 (10)	0.0336 (8)
H153	0.5564	0.4833	0.5873	0.040*
H154	0.8003	0.4407	0.5795	0.040*
C16B	0.6728 (5)	0.2810 (3)	0.58474 (10)	0.0304 (8)
C17B	0.6413 (5)	0.1961 (3)	0.62064 (10)	0.0300 (8)
C18B	0.3742 (5)	0.3294 (4)	0.66066 (12)	0.0417 (9)
H184	0.3220	0.3814	0.6337	0.063*
H185	0.3463	0.3876	0.6820	0.063*
H186	0.3066	0.2581	0.6681	0.063*
C19B	0.5000 (5)	0.5683 (3)	0.75510 (11)	0.0342 (8)
H194	0.4772	0.6454	0.7696	0.051*
H195	0.4621	0.4955	0.7733	0.051*
H196	0.4162	0.5931	0.7297	0.051*
C23B	0.6376 (4)	0.0072 (3)	0.54332 (10)	0.0270 (7)
C24B	0.6573 (5)	−0.1234 (3)	0.56087 (11)	0.0334 (8)
H242	0.6884	−0.1514	0.5897	0.040*
C25B	0.6315 (5)	−0.2143 (3)	0.53639 (11)	0.0349 (8)
H252	0.6444	−0.3046	0.5480	0.042*
C26B	0.5872 (5)	−0.1695 (3)	0.49513 (11)	0.0337 (9)
C27B	0.5715 (5)	−0.0412 (4)	0.47663 (11)	0.0376 (9)
H272	0.5436	−0.0145	0.4477	0.045*
C28B	0.5971 (5)	0.0478 (3)	0.50097 (10)	0.0330 (8)
H28B	0.5871	0.1374	0.4889	0.040*
F26C	0.2337 (3)	1.0323 (2)	0.66649 (6)	0.0536 (6)
O3C	−0.2900 (4)	0.0907 (3)	0.30922 (8)	0.0444 (6)
H3C	−0.152 (10)	0.059 (6)	0.298 (2)	0.15 (2)*
N20C	0.1977 (4)	0.6277 (3)	0.54400 (9)	0.0350 (7)
N21C	0.1559 (4)	0.7627 (3)	0.53910 (8)	0.0306 (7)
N22C	0.0938 (4)	0.8287 (3)	0.50053 (9)	0.0334 (7)
C1C	−0.1017 (6)	0.1546 (4)	0.40973 (11)	0.0407 (9)
H15	−0.0143	0.0933	0.4322	0.049*
H16	−0.2371	0.1911	0.4219	0.049*
C2C	−0.1278 (6)	0.0755 (4)	0.37632 (11)	0.0442 (10)
H25	0.0080	0.0315	0.3658	0.053*
H26	−0.1934	0.0054	0.3885	0.053*
C3C	−0.2567 (5)	0.1644 (4)	0.34061 (10)	0.0354 (8)
H33	−0.3931	0.2064	0.3521	0.043*
C4C	−0.1623 (5)	0.2755 (4)	0.32254 (11)	0.0409 (9)
H45	−0.0315	0.2371	0.3090	0.049*
H46	−0.2547	0.3374	0.3009	0.049*
C5C	−0.1239 (5)	0.3522 (3)	0.35545 (10)	0.0322 (8)
C6C	−0.1881 (5)	0.4839 (4)	0.35021 (11)	0.0394 (9)
H63	−0.2674	0.5273	0.3260	0.047*
C7C	−0.1456 (5)	0.5702 (3)	0.37940 (10)	0.0363 (8)
H75	−0.2729	0.6081	0.3942	0.044*
H76	−0.1019	0.6452	0.3631	0.044*
C8C	0.0192 (5)	0.4930 (3)	0.41123 (10)	0.0309 (8)
H83	0.1553	0.4760	0.3972	0.037*
C9C	−0.0231 (5)	0.3589 (3)	0.42884 (10)	0.0309 (8)
H93	−0.1695	0.3809	0.4376	0.037*
C10C	−0.0068 (5)	0.2704 (3)	0.39435 (10)	0.0313 (8)
C11C	0.1007 (5)	0.2846 (3)	0.46834 (10)	0.0385 (9)
H115	0.2421	0.2427	0.4600	0.046*
H116	0.0407	0.2123	0.4812	0.046*
C12C	0.1091 (5)	0.3726 (3)	0.50143 (10)	0.0360 (9)
H125	−0.0276	0.4013	0.5140	0.043*
H126	0.2060	0.3204	0.5238	0.043*
C13C	0.1769 (5)	0.4947 (3)	0.48175 (10)	0.0319 (8)
C14C	0.0212 (5)	0.5711 (3)	0.44645 (10)	0.0317 (8)
H143	−0.1160	0.5809	0.4597	0.038*
C15C	0.0451 (5)	0.7141 (3)	0.43686 (10)	0.0364 (9)
H155	0.1579	0.7204	0.4171	0.044*
H156	−0.0829	0.7797	0.4260	0.044*
C16C	0.0945 (5)	0.7295 (3)	0.47990 (11)	0.0322 (8)
C17C	0.1587 (5)	0.6070 (3)	0.50596 (11)	0.0322 (8)
C18C	0.3993 (5)	0.4554 (4)	0.46600 (11)	0.0411 (9)
H187	0.4332	0.5346	0.4509	0.062*
H188	0.4133	0.3893	0.4473	0.062*
H189	0.4922	0.4174	0.4898	0.062*
C19C	0.2163 (5)	0.2148 (4)	0.38201 (12)	0.0488 (10)
H197	0.2210	0.1733	0.3570	0.073*
H198	0.2884	0.1481	0.4048	0.073*
H199	0.2821	0.2874	0.3763	0.073*
C23C	0.1719 (5)	0.8314 (3)	0.57207 (11)	0.0314 (8)
C24C	0.2283 (5)	0.7618 (4)	0.61156 (11)	0.0378 (9)
H243	0.2515	0.6678	0.6168	0.045*
C25C	0.2506 (5)	0.8294 (4)	0.64340 (11)	0.0404 (9)
H253	0.2901	0.7827	0.6706	0.048*
C26C	0.2148 (5)	0.9647 (4)	0.63491 (12)	0.0388 (9)
C27C	0.1579 (5)	1.0355 (4)	0.59644 (12)	0.0396 (9)
H273	0.1335	1.1296	0.5918	0.048*
C28C	0.1359 (5)	0.9690 (3)	0.56418 (11)	0.0362 (9)
H283	0.0968	1.0167	0.5371	0.043*
F26D	1.0790 (3)	−0.4398 (2)	0.02639 (6)	0.0522 (6)
O3D	0.0621 (4)	0.9569 (3)	0.27576 (9)	0.0503 (7)
H3D	0.196 (8)	0.963 (5)	0.2838 (16)	0.104 (18)*
N20D	0.8061 (4)	0.0862 (3)	0.10868 (9)	0.0354 (7)
N21D	0.8018 (4)	−0.0411 (3)	0.12223 (8)	0.0322 (7)
N22D	0.7206 (4)	−0.0646 (3)	0.16071 (8)	0.0357 (7)
C1D	0.2972 (6)	0.7613 (3)	0.18921 (11)	0.0414 (9)
H17	0.3865	0.7825	0.1659	0.050*
H18	0.1705	0.7537	0.1771	0.050*
C2D	0.2424 (6)	0.8763 (3)	0.21462 (11)	0.0426 (9)
H27	0.3694	0.8902	0.2246	0.051*
H28	0.1689	0.9591	0.1965	0.051*
C3D	0.1107 (5)	0.8487 (4)	0.25151 (12)	0.0430 (9)
H34	−0.0203	0.8407	0.2407	0.052*
C4D	0.2135 (6)	0.7184 (4)	0.27809 (12)	0.0442 (10)
H47	0.1178	0.6974	0.3001	0.053*
H48	0.3340	0.7287	0.2919	0.053*
C5D	0.2822 (5)	0.6021 (3)	0.25387 (11)	0.0355 (8)
C6D	0.2389 (5)	0.4874 (4)	0.26693 (12)	0.0408 (9)
H64	0.1550	0.4825	0.2909	0.049*
C7D	0.3122 (5)	0.3647 (3)	0.24689 (11)	0.0380 (9)
H77	0.1960	0.3500	0.2327	0.046*
H78	0.3645	0.2866	0.2687	0.046*
C8D	0.4805 (5)	0.3762 (3)	0.21531 (10)	0.0308 (8)
H84	0.6087	0.3674	0.2308	0.037*
C9D	0.4202 (5)	0.5142 (3)	0.18812 (10)	0.0313 (8)
H94	0.2780	0.5267	0.1782	0.038*
C10D	0.4064 (5)	0.6256 (3)	0.21475 (10)	0.0310 (8)
C11D	0.5489 (6)	0.5285 (4)	0.14847 (11)	0.0412 (9)
H117	0.6777	0.5451	0.1563	0.049*
H118	0.4736	0.6081	0.1293	0.049*
C12D	0.6027 (6)	0.4084 (3)	0.12474 (10)	0.0396 (9)
H127	0.4788	0.4031	0.1109	0.048*
H128	0.7048	0.4200	0.1030	0.048*
C13D	0.6882 (5)	0.2808 (3)	0.15468 (10)	0.0329 (8)
C14D	0.5213 (5)	0.2677 (3)	0.18804 (10)	0.0310 (8)
H144	0.3920	0.2830	0.1721	0.037*
C15D	0.5771 (5)	0.1186 (3)	0.20879 (11)	0.0377 (9)
H157	0.6768	0.1001	0.2318	0.045*
H158	0.4547	0.0902	0.2191	0.045*
C16D	0.6690 (5)	0.0558 (3)	0.17196 (10)	0.0327 (8)
C17D	0.7208 (5)	0.1475 (3)	0.14046 (11)	0.0328 (8)
C18D	0.8922 (5)	0.2794 (4)	0.17453 (11)	0.0427 (9)
H18A	0.9320	0.2027	0.1968	0.064*
H18B	0.8749	0.3618	0.1862	0.064*
H18C	0.9988	0.2729	0.1532	0.064*
C19D	0.6195 (5)	0.6312 (4)	0.22778 (11)	0.0387 (9)
H19A	0.6050	0.6825	0.2508	0.058*
H19B	0.6834	0.6741	0.2040	0.058*
H19C	0.7051	0.5406	0.2367	0.058*
C23D	0.8717 (5)	−0.1436 (3)	0.09723 (10)	0.0291 (8)
C24D	0.8897 (5)	−0.1100 (4)	0.05465 (11)	0.0357 (9)
H244	0.8549	−0.0193	0.0420	0.043*
C25D	0.9592 (5)	−0.2106 (4)	0.03079 (11)	0.0369 (9)
H254	0.9730	−0.1900	0.0015	0.044*
C26D	1.0076 (5)	−0.3401 (4)	0.05010 (11)	0.0370 (9)
C27D	0.9898 (5)	−0.3758 (4)	0.09188 (11)	0.0368 (9)
H274	1.0242	−0.4669	0.1042	0.044*
C28D	0.9196 (5)	−0.2748 (3)	0.11611 (11)	0.0345 (8)
H284	0.9051	−0.2963	0.1454	0.041*
O1E	0.2747 (4)	0.8872 (3)	0.80312 (9)	0.0555 (8)
H1	0.180 (8)	0.838 (5)	0.8079 (15)	0.093 (17)*
O2E	0.4006 (4)	0.9724 (3)	0.31538 (9)	0.0513 (7)
H2	0.498 (8)	1.006 (5)	0.3109 (15)	0.090 (18)*
C1E	0.2083 (9)	0.9835 (6)	0.76895 (17)	0.0971 (19)
H1E	0.0948	1.0546	0.7771	0.146*
H2E	0.1623	0.9437	0.7472	0.146*
H3E	0.3207	1.0207	0.7583	0.146*
C2E	0.4607 (7)	0.8764 (4)	0.35118 (15)	0.0694 (13)
H4E	0.4474	0.9209	0.3758	0.104*
H5E	0.6032	0.8258	0.3483	0.104*
H6E	0.3733	0.8156	0.3544	0.104*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
F26A	0.0588 (14)	0.0474 (14)	0.0555 (14)	−0.0109 (11)	0.0043 (11)	−0.0278 (11)
O3A	0.0406 (15)	0.0344 (15)	0.0475 (16)	−0.0101 (12)	0.0002 (13)	−0.0185 (12)
N20A	0.0303 (16)	0.0302 (16)	0.0368 (17)	−0.0062 (13)	−0.0042 (13)	−0.0088 (14)
N21A	0.0313 (15)	0.0272 (16)	0.0339 (17)	−0.0051 (13)	−0.0047 (13)	−0.0060 (14)
N22A	0.0325 (16)	0.0323 (17)	0.0351 (17)	−0.0078 (13)	−0.0024 (13)	−0.0069 (14)
C1A	0.040 (2)	0.027 (2)	0.034 (2)	−0.0039 (16)	−0.0017 (16)	−0.0043 (16)
C2A	0.044 (2)	0.0260 (19)	0.038 (2)	−0.0082 (16)	−0.0005 (17)	−0.0062 (16)
C3A	0.0369 (19)	0.0256 (19)	0.037 (2)	−0.0067 (15)	0.0056 (16)	−0.0142 (16)
C4A	0.040 (2)	0.032 (2)	0.035 (2)	−0.0133 (16)	−0.0012 (16)	−0.0091 (17)
C5A	0.0317 (19)	0.030 (2)	0.0314 (19)	−0.0120 (16)	0.0020 (15)	−0.0072 (16)
C6A	0.036 (2)	0.034 (2)	0.034 (2)	−0.0125 (17)	−0.0058 (16)	−0.0083 (17)
C7A	0.039 (2)	0.032 (2)	0.033 (2)	−0.0061 (16)	−0.0053 (16)	−0.0061 (16)
C8A	0.0264 (17)	0.0256 (19)	0.0317 (19)	−0.0060 (14)	0.0016 (14)	−0.0070 (15)
C9A	0.0328 (18)	0.0244 (18)	0.0301 (19)	−0.0075 (15)	−0.0029 (15)	−0.0025 (15)
C10A	0.0303 (18)	0.0252 (19)	0.0300 (19)	−0.0028 (15)	−0.0030 (15)	−0.0037 (15)
C11A	0.045 (2)	0.0239 (19)	0.036 (2)	−0.0038 (16)	−0.0080 (17)	−0.0029 (16)
C12A	0.042 (2)	0.031 (2)	0.0323 (19)	−0.0037 (16)	−0.0070 (16)	−0.0092 (16)
C13A	0.0302 (18)	0.0240 (19)	0.035 (2)	−0.0038 (14)	−0.0044 (15)	−0.0064 (16)
C14A	0.0301 (18)	0.0259 (18)	0.0299 (18)	−0.0074 (14)	−0.0001 (15)	−0.0042 (15)
C15A	0.038 (2)	0.0278 (19)	0.0299 (19)	−0.0053 (15)	−0.0035 (16)	−0.0063 (16)
C16A	0.0312 (18)	0.0252 (19)	0.035 (2)	−0.0070 (15)	0.0008 (16)	−0.0040 (16)
C17A	0.0274 (18)	0.0292 (19)	0.035 (2)	−0.0097 (15)	−0.0025 (15)	−0.0082 (17)
C18A	0.035 (2)	0.039 (2)	0.049 (2)	−0.0071 (17)	0.0004 (17)	−0.0174 (18)
C19A	0.0310 (19)	0.040 (2)	0.039 (2)	−0.0056 (16)	−0.0014 (16)	−0.0090 (17)
C23A	0.0270 (17)	0.031 (2)	0.033 (2)	−0.0090 (15)	0.0049 (15)	−0.0136 (17)
C24A	0.037 (2)	0.034 (2)	0.039 (2)	−0.0094 (16)	−0.0059 (16)	−0.0091 (18)
C25A	0.0344 (19)	0.043 (2)	0.035 (2)	−0.0088 (17)	0.0009 (16)	−0.0128 (18)
C26A	0.037 (2)	0.034 (2)	0.043 (2)	−0.0117 (17)	0.0011 (17)	−0.0214 (19)
C27A	0.040 (2)	0.028 (2)	0.044 (2)	−0.0061 (16)	0.0028 (17)	−0.0057 (18)
C28A	0.0329 (19)	0.033 (2)	0.034 (2)	−0.0050 (16)	0.0005 (16)	−0.0069 (17)
F26B	0.0392 (11)	0.0484 (13)	0.0592 (14)	−0.0127 (10)	0.0043 (10)	−0.0291 (11)
O3B	0.0368 (15)	0.0588 (18)	0.0495 (16)	−0.0189 (13)	0.0022 (13)	−0.0260 (14)
N22B	0.0358 (16)	0.0271 (16)	0.0325 (17)	−0.0082 (13)	−0.0027 (13)	−0.0013 (14)
N21B	0.0323 (15)	0.0275 (16)	0.0271 (16)	−0.0083 (12)	0.0011 (12)	−0.0031 (13)
N20B	0.0307 (15)	0.0317 (17)	0.0321 (17)	−0.0097 (13)	0.0006 (12)	−0.0064 (13)
C1B	0.036 (2)	0.039 (2)	0.0312 (19)	−0.0086 (17)	−0.0033 (16)	−0.0070 (16)
C2B	0.0327 (19)	0.041 (2)	0.033 (2)	−0.0081 (16)	−0.0042 (16)	−0.0090 (17)
C3B	0.0330 (19)	0.047 (2)	0.042 (2)	−0.0152 (17)	0.0025 (17)	−0.0167 (19)
C4B	0.041 (2)	0.037 (2)	0.039 (2)	−0.0166 (17)	0.0067 (17)	−0.0108 (18)
C5B	0.0306 (18)	0.0290 (19)	0.034 (2)	−0.0080 (15)	0.0002 (15)	−0.0085 (16)
C6B	0.044 (2)	0.037 (2)	0.036 (2)	−0.0215 (17)	0.0051 (17)	−0.0067 (17)
C7B	0.046 (2)	0.039 (2)	0.034 (2)	−0.0177 (18)	0.0035 (17)	−0.0038 (17)
C8B	0.0272 (17)	0.0294 (19)	0.0292 (18)	−0.0061 (15)	−0.0010 (14)	−0.0007 (16)
C9B	0.0273 (17)	0.0320 (19)	0.0273 (18)	−0.0083 (15)	−0.0008 (14)	−0.0051 (15)
C10B	0.0262 (17)	0.0293 (19)	0.0271 (18)	−0.0055 (15)	−0.0005 (14)	−0.0046 (15)
C11B	0.048 (2)	0.037 (2)	0.0255 (19)	−0.0154 (17)	0.0006 (16)	−0.0054 (16)
C12B	0.046 (2)	0.029 (2)	0.033 (2)	−0.0137 (16)	0.0020 (16)	−0.0028 (16)
C13B	0.0320 (18)	0.0308 (19)	0.0304 (19)	−0.0131 (15)	0.0038 (15)	−0.0072 (16)
C14B	0.0305 (18)	0.0281 (19)	0.0315 (19)	−0.0089 (15)	−0.0019 (14)	−0.0054 (16)
C15B	0.040 (2)	0.027 (2)	0.033 (2)	−0.0090 (16)	0.0001 (16)	−0.0028 (16)
C16B	0.0304 (18)	0.031 (2)	0.0288 (19)	−0.0078 (15)	−0.0036 (15)	−0.0031 (17)
C17B	0.0286 (18)	0.028 (2)	0.033 (2)	−0.0079 (15)	−0.0017 (15)	−0.0020 (16)
C18B	0.0309 (19)	0.046 (2)	0.050 (2)	−0.0119 (17)	0.0086 (17)	−0.0128 (19)
C19B	0.0301 (18)	0.035 (2)	0.038 (2)	−0.0084 (15)	0.0029 (15)	−0.0075 (17)
C23B	0.0225 (17)	0.0270 (19)	0.033 (2)	−0.0070 (14)	0.0009 (14)	−0.0083 (16)
C24B	0.0306 (19)	0.035 (2)	0.033 (2)	−0.0097 (16)	0.0037 (15)	−0.0022 (17)
C25B	0.035 (2)	0.029 (2)	0.044 (2)	−0.0125 (16)	0.0053 (17)	−0.0100 (18)
C26B	0.0258 (18)	0.036 (2)	0.046 (2)	−0.0100 (16)	0.0024 (16)	−0.0237 (19)
C27B	0.037 (2)	0.040 (2)	0.034 (2)	−0.0044 (17)	−0.0079 (16)	−0.0097 (18)
C28B	0.0334 (19)	0.0278 (19)	0.035 (2)	−0.0037 (15)	−0.0047 (16)	−0.0047 (17)
F26C	0.0640 (14)	0.0547 (14)	0.0491 (13)	−0.0220 (11)	0.0043 (11)	−0.0194 (12)
O3C	0.0353 (14)	0.0577 (17)	0.0455 (15)	−0.0142 (13)	−0.0014 (12)	−0.0203 (13)
N20C	0.0317 (16)	0.0289 (17)	0.0422 (18)	−0.0050 (13)	−0.0047 (13)	−0.0035 (14)
N21C	0.0243 (15)	0.0300 (17)	0.0350 (17)	−0.0049 (12)	−0.0014 (12)	−0.0014 (14)
N22C	0.0270 (15)	0.0364 (18)	0.0365 (17)	−0.0084 (13)	−0.0008 (13)	−0.0050 (15)
C1C	0.052 (2)	0.038 (2)	0.033 (2)	−0.0144 (18)	−0.0033 (17)	−0.0031 (17)
C2C	0.052 (2)	0.048 (2)	0.038 (2)	−0.0215 (19)	0.0025 (18)	−0.0081 (19)
C3C	0.0292 (18)	0.048 (2)	0.033 (2)	−0.0126 (17)	0.0040 (15)	−0.0135 (18)
C4C	0.043 (2)	0.047 (2)	0.031 (2)	−0.0085 (18)	−0.0024 (16)	−0.0065 (18)
C5C	0.0299 (18)	0.036 (2)	0.0288 (19)	−0.0071 (16)	0.0025 (15)	−0.0022 (16)
C6C	0.040 (2)	0.044 (2)	0.029 (2)	−0.0042 (18)	−0.0065 (16)	−0.0007 (17)
C7C	0.039 (2)	0.034 (2)	0.0309 (19)	−0.0042 (16)	−0.0011 (16)	−0.0006 (16)
C8C	0.0287 (18)	0.032 (2)	0.0288 (19)	−0.0042 (15)	0.0035 (15)	−0.0023 (15)
C9C	0.0287 (18)	0.035 (2)	0.0257 (18)	−0.0055 (15)	0.0009 (14)	−0.0006 (16)
C10C	0.0248 (17)	0.037 (2)	0.0291 (19)	−0.0042 (15)	0.0013 (14)	−0.0054 (16)
C11C	0.045 (2)	0.032 (2)	0.037 (2)	−0.0081 (17)	−0.0048 (17)	−0.0020 (17)
C12C	0.038 (2)	0.035 (2)	0.0289 (19)	−0.0049 (17)	−0.0051 (16)	0.0032 (17)
C13C	0.0303 (19)	0.029 (2)	0.034 (2)	−0.0029 (15)	−0.0022 (15)	−0.0058 (16)
C14C	0.0283 (18)	0.034 (2)	0.0288 (19)	−0.0029 (15)	0.0015 (15)	−0.0020 (16)
C15C	0.038 (2)	0.035 (2)	0.032 (2)	−0.0039 (16)	0.0024 (16)	−0.0028 (16)
C16C	0.0227 (18)	0.034 (2)	0.039 (2)	−0.0082 (15)	0.0025 (15)	−0.0040 (18)
C17C	0.0245 (18)	0.034 (2)	0.034 (2)	−0.0028 (15)	−0.0026 (15)	−0.0024 (17)
C18C	0.033 (2)	0.040 (2)	0.047 (2)	−0.0032 (17)	−0.0035 (17)	−0.0056 (18)
C19C	0.037 (2)	0.053 (3)	0.055 (3)	−0.0009 (19)	−0.0037 (19)	−0.024 (2)
C23C	0.0221 (17)	0.035 (2)	0.037 (2)	−0.0062 (15)	0.0028 (15)	−0.0103 (18)
C24C	0.039 (2)	0.035 (2)	0.042 (2)	−0.0140 (17)	0.0030 (17)	−0.0049 (18)
C25C	0.048 (2)	0.043 (2)	0.032 (2)	−0.0154 (18)	0.0016 (17)	−0.0073 (18)
C26C	0.036 (2)	0.044 (2)	0.044 (2)	−0.0177 (18)	0.0074 (17)	−0.022 (2)
C27C	0.036 (2)	0.032 (2)	0.050 (3)	−0.0086 (17)	0.0054 (18)	−0.008 (2)
C28C	0.0280 (19)	0.035 (2)	0.043 (2)	−0.0054 (16)	−0.0020 (16)	−0.0044 (18)
F26D	0.0586 (14)	0.0487 (13)	0.0529 (13)	−0.0108 (11)	0.0079 (11)	−0.0270 (11)
O3D	0.0386 (15)	0.0445 (16)	0.0720 (19)	−0.0057 (13)	0.0019 (14)	−0.0315 (14)
N20D	0.0415 (17)	0.0331 (18)	0.0370 (17)	−0.0159 (14)	0.0055 (13)	−0.0119 (14)
N21D	0.0390 (16)	0.0275 (17)	0.0319 (17)	−0.0114 (13)	0.0038 (13)	−0.0063 (13)
N22D	0.0428 (17)	0.0350 (18)	0.0307 (17)	−0.0123 (14)	0.0017 (13)	−0.0064 (14)
C1D	0.050 (2)	0.029 (2)	0.045 (2)	−0.0067 (17)	−0.0080 (18)	−0.0099 (18)
C2D	0.050 (2)	0.027 (2)	0.048 (2)	−0.0038 (17)	−0.0044 (19)	−0.0089 (18)
C3D	0.035 (2)	0.038 (2)	0.061 (3)	−0.0081 (18)	−0.0027 (19)	−0.023 (2)
C4D	0.049 (2)	0.042 (2)	0.048 (2)	−0.0180 (19)	0.0102 (19)	−0.0177 (19)
C5D	0.0348 (19)	0.033 (2)	0.040 (2)	−0.0094 (16)	0.0037 (16)	−0.0123 (18)
C6D	0.043 (2)	0.040 (2)	0.043 (2)	−0.0170 (18)	0.0150 (18)	−0.0133 (18)
C7D	0.045 (2)	0.034 (2)	0.039 (2)	−0.0165 (17)	0.0075 (17)	−0.0080 (17)
C8D	0.0334 (19)	0.032 (2)	0.0290 (19)	−0.0110 (15)	0.0013 (15)	−0.0060 (16)
C9D	0.0328 (19)	0.0292 (19)	0.0331 (19)	−0.0098 (15)	−0.0018 (15)	−0.0055 (16)
C10D	0.0355 (19)	0.0287 (19)	0.0307 (19)	−0.0094 (15)	−0.0018 (15)	−0.0086 (15)
C11D	0.056 (2)	0.034 (2)	0.038 (2)	−0.0179 (18)	0.0072 (18)	−0.0096 (18)
C12D	0.054 (2)	0.037 (2)	0.030 (2)	−0.0149 (18)	0.0070 (17)	−0.0077 (17)
C13D	0.036 (2)	0.031 (2)	0.035 (2)	−0.0112 (16)	0.0040 (15)	−0.0093 (16)
C14D	0.0327 (19)	0.031 (2)	0.0326 (19)	−0.0112 (15)	−0.0003 (15)	−0.0081 (16)
C15D	0.050 (2)	0.032 (2)	0.034 (2)	−0.0155 (17)	0.0026 (17)	−0.0054 (17)
C16D	0.039 (2)	0.027 (2)	0.033 (2)	−0.0099 (16)	0.0002 (16)	−0.0046 (16)
C17D	0.0339 (19)	0.037 (2)	0.032 (2)	−0.0146 (16)	0.0001 (16)	−0.0092 (17)
C18D	0.038 (2)	0.042 (2)	0.051 (2)	−0.0121 (17)	0.0059 (18)	−0.0146 (19)
C19D	0.039 (2)	0.038 (2)	0.043 (2)	−0.0158 (17)	0.0036 (17)	−0.0082 (17)
C23D	0.0268 (18)	0.028 (2)	0.035 (2)	−0.0090 (15)	0.0032 (15)	−0.0101 (16)
C24D	0.035 (2)	0.037 (2)	0.037 (2)	−0.0116 (16)	0.0051 (16)	−0.0092 (18)
C25D	0.038 (2)	0.042 (2)	0.035 (2)	−0.0163 (17)	0.0074 (16)	−0.0097 (18)
C26D	0.0329 (19)	0.041 (2)	0.043 (2)	−0.0119 (17)	0.0044 (16)	−0.0208 (19)
C27D	0.039 (2)	0.033 (2)	0.039 (2)	−0.0096 (16)	−0.0002 (16)	−0.0068 (17)
C28D	0.038 (2)	0.033 (2)	0.033 (2)	−0.0107 (16)	0.0023 (16)	−0.0061 (17)
O1E	0.0510 (17)	0.063 (2)	0.0577 (19)	−0.0286 (15)	−0.0118 (14)	−0.0001 (16)
O2E	0.0450 (17)	0.0498 (18)	0.0617 (19)	−0.0159 (14)	−0.0083 (14)	−0.0088 (15)
C1E	0.099 (4)	0.109 (4)	0.086 (4)	−0.058 (4)	−0.037 (3)	0.037 (4)
C2E	0.067 (3)	0.046 (3)	0.092 (4)	−0.011 (2)	−0.026 (3)	−0.002 (3)

Geometric parameters (Å, º)

F26A—C26A	1.374 (4)	N21C—N22C	1.356 (4)
O3A—C3A	1.437 (4)	N21C—C23C	1.411 (4)
O3A—H3A	0.85 (5)	N22C—C16C	1.331 (4)
N20A—C17A	1.331 (4)	C1C—C2C	1.516 (5)
N20A—N21A	1.354 (4)	C1C—C10C	1.541 (5)
N21A—N22A	1.357 (4)	C1C—H15	0.9900
N21A—C23A	1.435 (4)	C1C—H16	0.9900
N22A—C16A	1.330 (4)	C2C—C3C	1.510 (5)
C1A—C2A	1.522 (4)	C2C—H25	0.9900
C1A—C10A	1.545 (4)	C2C—H26	0.9900
C1A—H11	0.9900	C3C—C4C	1.516 (5)
C1A—H12	0.9900	C3C—H33	1.0000
C2A—C3A	1.508 (5)	C4C—C5C	1.512 (5)
C2A—H21	0.9900	C4C—H45	0.9900
C2A—H22	0.9900	C4C—H46	0.9900
C3A—C4A	1.505 (5)	C5C—C6C	1.324 (5)
C3A—H31	1.0000	C5C—C10C	1.528 (5)
C4A—C5A	1.505 (4)	C6C—C7C	1.504 (5)
C4A—H41	0.9900	C6C—H63	0.9500
C4A—H42	0.9900	C7C—C8C	1.522 (5)
C5A—C6A	1.327 (4)	C7C—H75	0.9900
C5A—C10A	1.535 (4)	C7C—H76	0.9900
C6A—C7A	1.499 (4)	C8C—C14C	1.518 (4)
C6A—H61	0.9500	C8C—C9C	1.539 (5)
C7A—C8A	1.520 (4)	C8C—H83	1.0000
C7A—H71	0.9900	C9C—C11C	1.542 (5)
C7A—H72	0.9900	C9C—C10C	1.554 (4)
C8A—C14A	1.509 (4)	C9C—H93	1.0000
C8A—C9A	1.534 (4)	C10C—C19C	1.534 (4)
C8A—H81	1.0000	C11C—C12C	1.543 (4)
C9A—C11A	1.550 (4)	C11C—H115	0.9900
C9A—C10A	1.552 (4)	C11C—H116	0.9900
C9A—H91	1.0000	C12C—C13C	1.525 (5)
C10A—C19A	1.546 (5)	C12C—H125	0.9900
C11A—C12A	1.545 (4)	C12C—H126	0.9900
C11A—H111	0.9900	C13C—C17C	1.502 (5)
C11A—H112	0.9900	C13C—C18C	1.546 (4)
C12A—C13A	1.523 (5)	C13C—C14C	1.557 (4)
C12A—H121	0.9900	C14C—C15C	1.546 (5)
C12A—H122	0.9900	C14C—H143	1.0000
C13A—C17A	1.516 (4)	C15C—C16C	1.496 (5)
C13A—C18A	1.543 (5)	C15C—H155	0.9900
C13A—C14A	1.552 (4)	C15C—H156	0.9900
C14A—C15A	1.551 (4)	C16C—C17C	1.397 (5)
C14A—H141	1.0000	C18C—H187	0.9800
C15A—C16A	1.497 (4)	C18C—H188	0.9800
C15A—H151	0.9900	C18C—H189	0.9800
C15A—H152	0.9900	C19C—H197	0.9800
C16A—C17A	1.393 (5)	C19C—H198	0.9800
C18A—H181	0.9800	C19C—H199	0.9800
C18A—H182	0.9800	C23C—C24C	1.385 (5)
C18A—H183	0.9800	C23C—C28C	1.390 (5)
C19A—H191	0.9800	C24C—C25C	1.384 (5)
C19A—H192	0.9800	C24C—H243	0.9500
C19A—H193	0.9800	C25C—C26C	1.366 (5)
C23A—C24A	1.375 (5)	C25C—H253	0.9500
C23A—C28A	1.380 (5)	C26C—C27C	1.362 (5)
C24A—C25A	1.389 (4)	C27C—C28C	1.387 (5)
C24A—H241	0.9500	C27C—H273	0.9500
C25A—C26A	1.368 (5)	C28C—H283	0.9500
C25A—H251	0.9500	F26D—C26D	1.375 (4)
C26A—C27A	1.358 (5)	O3D—C3D	1.449 (4)
C27A—C28A	1.391 (4)	O3D—H3D	0.98 (6)
C27A—H271	0.9500	N20D—C17D	1.337 (4)
C28A—H281	0.9500	N20D—N21D	1.355 (4)
F26B—C26B	1.371 (3)	N21D—N22D	1.362 (4)
O3B—C3B	1.437 (4)	N21D—C23D	1.425 (4)
O3B—H3B	0.90 (4)	N22D—C16D	1.331 (4)
N22B—C16B	1.330 (4)	C1D—C2D	1.533 (5)
N22B—N21B	1.356 (4)	C1D—C10D	1.543 (5)
N21B—N20B	1.354 (4)	C1D—H17	0.9900
N21B—C23B	1.407 (4)	C1D—H18	0.9900
N20B—C17B	1.337 (4)	C2D—C3D	1.508 (5)
C1B—C2B	1.532 (4)	C2D—H27	0.9900
C1B—C10B	1.545 (4)	C2D—H28	0.9900
C1B—H13	0.9900	C3D—C4D	1.507 (5)
C1B—H14	0.9900	C3D—H34	1.0000
C2B—C3B	1.511 (5)	C4D—C5D	1.522 (4)
C2B—H23	0.9900	C4D—H47	0.9900
C2B—H24	0.9900	C4D—H48	0.9900
C3B—C4B	1.517 (5)	C5D—C6D	1.326 (5)
C3B—H32	1.0000	C5D—C10D	1.525 (5)
C4B—C5B	1.518 (4)	C6D—C7D	1.499 (5)
C4B—H43	0.9900	C6D—H64	0.9500
C4B—H44	0.9900	C7D—C8D	1.525 (4)
C5B—C6B	1.322 (4)	C7D—H77	0.9900
C5B—C10B	1.529 (4)	C7D—H78	0.9900
C6B—C7B	1.499 (4)	C8D—C14D	1.520 (4)
C6B—H62	0.9500	C8D—C9D	1.538 (4)
C7B—C8B	1.517 (5)	C8D—H84	1.0000
C7B—H73	0.9900	C9D—C11D	1.541 (5)
C7B—H74	0.9900	C9D—C10D	1.551 (4)
C8B—C14B	1.506 (4)	C9D—H94	1.0000
C8B—C9B	1.540 (4)	C10D—C19D	1.546 (5)
C8B—H82	1.0000	C11D—C12D	1.542 (4)
C9B—C11B	1.541 (4)	C11D—H117	0.9900
C9B—C10B	1.555 (4)	C11D—H118	0.9900
C9B—H92	1.0000	C12D—C13D	1.517 (5)
C10B—C19B	1.545 (4)	C12D—H127	0.9900
C11B—C12B	1.541 (4)	C12D—H128	0.9900
C11B—H113	0.9900	C13D—C17D	1.509 (5)
C11B—H114	0.9900	C13D—C18D	1.550 (5)
C12B—C13B	1.524 (5)	C13D—C14D	1.559 (4)
C12B—H123	0.9900	C14D—C15D	1.560 (5)
C12B—H124	0.9900	C14D—H144	1.0000
C13B—C17B	1.502 (4)	C15D—C16D	1.495 (5)
C13B—C18B	1.546 (5)	C15D—H157	0.9900
C13B—C14B	1.559 (4)	C15D—H158	0.9900
C14B—C15B	1.550 (4)	C16D—C17D	1.397 (5)
C14B—H142	1.0000	C18D—H18A	0.9800
C15B—C16B	1.497 (4)	C18D—H18B	0.9800
C15B—H153	0.9900	C18D—H18C	0.9800
C15B—H154	0.9900	C19D—H19A	0.9800
C16B—C17B	1.402 (4)	C19D—H19B	0.9800
C18B—H184	0.9800	C19D—H19C	0.9800
C18B—H185	0.9800	C23D—C28D	1.379 (4)
C18B—H186	0.9800	C23D—C24D	1.382 (5)
C19B—H194	0.9800	C24D—C25D	1.384 (4)
C19B—H195	0.9800	C24D—H244	0.9500
C19B—H196	0.9800	C25D—C26D	1.367 (5)
C23B—C24B	1.379 (4)	C25D—H254	0.9500
C23B—C28B	1.390 (4)	C26D—C27D	1.360 (5)
C24B—C25B	1.391 (4)	C27D—C28D	1.396 (4)
C24B—H242	0.9500	C27D—H274	0.9500
C25B—C26B	1.366 (5)	C28D—H284	0.9500
C25B—H252	0.9500	O1E—C1E	1.378 (5)
C26B—C27B	1.370 (5)	O1E—H1	0.92 (5)
C27B—C28B	1.371 (4)	O2E—C2E	1.409 (5)
C27B—H272	0.9500	O2E—H2	0.83 (5)
C28B—H28B	0.9500	C1E—H1E	0.9800
F26C—C26C	1.370 (4)	C1E—H2E	0.9800
O3C—C3C	1.439 (4)	C1E—H3E	0.9800
O3C—H3C	0.98 (7)	C2E—H4E	0.9800
N20C—C17C	1.339 (4)	C2E—H5E	0.9800
N20C—N21C	1.360 (4)	C2E—H6E	0.9800
C3A—O3A—H3A	108 (3)	C2C—C1C—H15	108.6
C17A—N20A—N21A	101.7 (3)	C10C—C1C—H15	108.6
N20A—N21A—N22A	116.4 (2)	C2C—C1C—H16	108.6
N20A—N21A—C23A	122.0 (3)	C10C—C1C—H16	108.6
N22A—N21A—C23A	121.6 (3)	H15—C1C—H16	107.6
C16A—N22A—N21A	101.9 (3)	C3C—C2C—C1C	111.1 (3)
C2A—C1A—C10A	115.3 (3)	C3C—C2C—H25	109.4
C2A—C1A—H11	108.4	C1C—C2C—H25	109.4
C10A—C1A—H11	108.4	C3C—C2C—H26	109.4
C2A—C1A—H12	108.4	C1C—C2C—H26	109.4
C10A—C1A—H12	108.4	H25—C2C—H26	108.0
H11—C1A—H12	107.5	O3C—C3C—C2C	112.1 (3)
C3A—C2A—C1A	110.3 (3)	O3C—C3C—C4C	111.8 (3)
C3A—C2A—H21	109.6	C2C—C3C—C4C	110.1 (3)
C1A—C2A—H21	109.6	O3C—C3C—H33	107.5
C3A—C2A—H22	109.6	C2C—C3C—H33	107.5
C1A—C2A—H22	109.6	C4C—C3C—H33	107.5
H21—C2A—H22	108.1	C5C—C4C—C3C	112.1 (3)
O3A—C3A—C4A	111.6 (3)	C5C—C4C—H45	109.2
O3A—C3A—C2A	109.4 (3)	C3C—C4C—H45	109.2
C4A—C3A—C2A	109.3 (3)	C5C—C4C—H46	109.2
O3A—C3A—H31	108.8	C3C—C4C—H46	109.2
C4A—C3A—H31	108.8	H45—C4C—H46	107.9
C2A—C3A—H31	108.8	C6C—C5C—C4C	121.0 (3)
C5A—C4A—C3A	111.6 (3)	C6C—C5C—C10C	122.3 (3)
C5A—C4A—H41	109.3	C4C—C5C—C10C	116.7 (3)
C3A—C4A—H41	109.3	C5C—C6C—C7C	125.3 (3)
C5A—C4A—H42	109.3	C5C—C6C—H63	117.3
C3A—C4A—H42	109.3	C7C—C6C—H63	117.3
H41—C4A—H42	108.0	C6C—C7C—C8C	112.0 (3)
C6A—C5A—C4A	120.6 (3)	C6C—C7C—H75	109.2
C6A—C5A—C10A	123.3 (3)	C8C—C7C—H75	109.2
C4A—C5A—C10A	116.1 (3)	C6C—C7C—H76	109.2
C5A—C6A—C7A	124.8 (3)	C8C—C7C—H76	109.2
C5A—C6A—H61	117.6	H75—C7C—H76	107.9
C7A—C6A—H61	117.6	C14C—C8C—C7C	110.7 (3)
C6A—C7A—C8A	111.9 (3)	C14C—C8C—C9C	109.6 (2)
C6A—C7A—H71	109.2	C7C—C8C—C9C	108.9 (3)
C8A—C7A—H71	109.2	C14C—C8C—H83	109.2
C6A—C7A—H72	109.2	C7C—C8C—H83	109.2
C8A—C7A—H72	109.2	C9C—C8C—H83	109.2
H71—C7A—H72	107.9	C8C—C9C—C11C	114.4 (3)
C14A—C8A—C7A	110.7 (2)	C8C—C9C—C10C	111.2 (2)
C14A—C8A—C9A	109.9 (3)	C11C—C9C—C10C	113.0 (3)
C7A—C8A—C9A	109.5 (3)	C8C—C9C—H93	105.8
C14A—C8A—H81	108.9	C11C—C9C—H93	105.8
C7A—C8A—H81	108.9	C10C—C9C—H93	105.8
C9A—C8A—H81	108.9	C5C—C10C—C19C	108.0 (3)
C8A—C9A—C11A	114.8 (3)	C5C—C10C—C1C	108.0 (3)
C8A—C9A—C10A	111.5 (2)	C19C—C10C—C1C	109.7 (3)
C11A—C9A—C10A	113.1 (3)	C5C—C10C—C9C	110.1 (3)
C8A—C9A—H91	105.5	C19C—C10C—C9C	111.1 (3)
C11A—C9A—H91	105.5	C1C—C10C—C9C	109.9 (2)
C10A—C9A—H91	105.5	C9C—C11C—C12C	114.8 (3)
C5A—C10A—C1A	108.6 (3)	C9C—C11C—H115	108.6
C5A—C10A—C19A	108.6 (3)	C12C—C11C—H115	108.6
C1A—C10A—C19A	109.1 (3)	C9C—C11C—H116	108.6
C5A—C10A—C9A	109.1 (2)	C12C—C11C—H116	108.6
C1A—C10A—C9A	109.1 (3)	H115—C11C—H116	107.5
C19A—C10A—C9A	112.3 (3)	C13C—C12C—C11C	110.4 (3)
C12A—C11A—C9A	115.6 (3)	C13C—C12C—H125	109.6
C12A—C11A—H111	108.4	C11C—C12C—H125	109.6
C9A—C11A—H111	108.4	C13C—C12C—H126	109.6
C12A—C11A—H112	108.4	C11C—C12C—H126	109.6
C9A—C11A—H112	108.4	H125—C12C—H126	108.1
H111—C11A—H112	107.4	C17C—C13C—C12C	119.7 (3)
C13A—C12A—C11A	109.8 (3)	C17C—C13C—C18C	107.0 (3)
C13A—C12A—H121	109.7	C12C—C13C—C18C	111.4 (3)
C11A—C12A—H121	109.7	C17C—C13C—C14C	98.1 (2)
C13A—C12A—H122	109.7	C12C—C13C—C14C	107.1 (3)
C11A—C12A—H122	109.7	C18C—C13C—C14C	112.8 (3)
H121—C12A—H122	108.2	C8C—C14C—C15C	120.2 (3)
C17A—C13A—C12A	120.4 (3)	C8C—C14C—C13C	113.8 (3)
C17A—C13A—C18A	107.1 (3)	C15C—C14C—C13C	106.7 (3)
C12A—C13A—C18A	111.1 (3)	C8C—C14C—H143	105.0
C17A—C13A—C14A	98.2 (2)	C15C—C14C—H143	105.0
C12A—C13A—C14A	107.1 (3)	C13C—C14C—H143	105.0
C18A—C13A—C14A	112.4 (3)	C16C—C15C—C14C	98.6 (3)
C8A—C14A—C15A	119.1 (3)	C16C—C15C—H155	112.0
C8A—C14A—C13A	112.5 (3)	C14C—C15C—H155	112.0
C15A—C14A—C13A	107.3 (3)	C16C—C15C—H156	112.0
C8A—C14A—H141	105.6	C14C—C15C—H156	112.0
C15A—C14A—H141	105.6	H155—C15C—H156	109.7
C13A—C14A—H141	105.6	N22C—C16C—C17C	110.4 (3)
C16A—C15A—C14A	99.3 (3)	N22C—C16C—C15C	137.4 (3)
C16A—C15A—H151	111.9	C17C—C16C—C15C	112.2 (3)
C14A—C15A—H151	111.9	N20C—C17C—C16C	109.3 (3)
C16A—C15A—H152	111.9	N20C—C17C—C13C	140.2 (3)
C14A—C15A—H152	111.9	C16C—C17C—C13C	110.4 (3)
H151—C15A—H152	109.6	C13C—C18C—H187	109.5
N22A—C16A—C17A	109.9 (3)	C13C—C18C—H188	109.5
N22A—C16A—C15A	137.9 (3)	H187—C18C—H188	109.5
C17A—C16A—C15A	112.2 (3)	C13C—C18C—H189	109.5
N20A—C17A—C16A	110.2 (3)	H187—C18C—H189	109.5
N20A—C17A—C13A	138.6 (3)	H188—C18C—H189	109.5
C16A—C17A—C13A	110.7 (3)	C10C—C19C—H197	109.5
C13A—C18A—H181	109.5	C10C—C19C—H198	109.5
C13A—C18A—H182	109.5	H197—C19C—H198	109.5
H181—C18A—H182	109.5	C10C—C19C—H199	109.5
C13A—C18A—H183	109.5	H197—C19C—H199	109.5
H181—C18A—H183	109.5	H198—C19C—H199	109.5
H182—C18A—H183	109.5	C24C—C23C—C28C	120.5 (3)
C10A—C19A—H191	109.5	C24C—C23C—N21C	120.2 (3)
C10A—C19A—H192	109.5	C28C—C23C—N21C	119.2 (3)
H191—C19A—H192	109.5	C25C—C24C—C23C	119.9 (3)
C10A—C19A—H193	109.5	C25C—C24C—H243	120.0
H191—C19A—H193	109.5	C23C—C24C—H243	120.0
H192—C19A—H193	109.5	C26C—C25C—C24C	118.6 (3)
C24A—C23A—C28A	121.7 (3)	C26C—C25C—H253	120.7
C24A—C23A—N21A	119.5 (3)	C24C—C25C—H253	120.7
C28A—C23A—N21A	118.8 (3)	C27C—C26C—C25C	122.7 (3)
C23A—C24A—C25A	119.0 (3)	C27C—C26C—F26C	118.5 (3)
C23A—C24A—H241	120.5	C25C—C26C—F26C	118.8 (3)
C25A—C24A—H241	120.5	C26C—C27C—C28C	119.4 (3)
C26A—C25A—C24A	118.3 (3)	C26C—C27C—H273	120.3
C26A—C25A—H251	120.9	C28C—C27C—H273	120.3
C24A—C25A—H251	120.9	C27C—C28C—C23C	119.0 (3)
C27A—C26A—C25A	123.6 (3)	C27C—C28C—H283	120.5
C27A—C26A—F26A	118.3 (3)	C23C—C28C—H283	120.5
C25A—C26A—F26A	118.1 (3)	C3D—O3D—H3D	104 (3)
C26A—C27A—C28A	118.3 (3)	C17D—N20D—N21D	102.1 (3)
C26A—C27A—H271	120.9	N20D—N21D—N22D	116.0 (2)
C28A—C27A—H271	120.9	N20D—N21D—C23D	122.1 (3)
C23A—C28A—C27A	119.1 (3)	N22D—N21D—C23D	121.9 (3)
C23A—C28A—H281	120.5	C16D—N22D—N21D	102.2 (3)
C27A—C28A—H281	120.5	C2D—C1D—C10D	113.8 (3)
C3B—O3B—H3B	110 (3)	C2D—C1D—H17	108.8
C16B—N22B—N21B	102.4 (3)	C10D—C1D—H17	108.8
N20B—N21B—N22B	115.9 (2)	C2D—C1D—H18	108.8
N20B—N21B—C23B	122.2 (3)	C10D—C1D—H18	108.8
N22B—N21B—C23B	121.9 (3)	H17—C1D—H18	107.7
C17B—N20B—N21B	102.5 (3)	C3D—C2D—C1D	111.6 (3)
C2B—C1B—C10B	114.3 (3)	C3D—C2D—H27	109.3
C2B—C1B—H13	108.7	C1D—C2D—H27	109.3
C10B—C1B—H13	108.7	C3D—C2D—H28	109.3
C2B—C1B—H14	108.7	C1D—C2D—H28	109.3
C10B—C1B—H14	108.7	H27—C2D—H28	108.0
H13—C1B—H14	107.6	O3D—C3D—C4D	111.1 (3)
C3B—C2B—C1B	109.9 (3)	O3D—C3D—C2D	111.3 (3)
C3B—C2B—H23	109.7	C4D—C3D—C2D	110.3 (3)
C1B—C2B—H23	109.7	O3D—C3D—H34	108.0
C3B—C2B—H24	109.7	C4D—C3D—H34	108.0
C1B—C2B—H24	109.7	C2D—C3D—H34	108.0
H23—C2B—H24	108.2	C3D—C4D—C5D	113.8 (3)
O3B—C3B—C2B	112.1 (3)	C3D—C4D—H47	108.8
O3B—C3B—C4B	112.2 (3)	C5D—C4D—H47	108.8
C2B—C3B—C4B	109.7 (3)	C3D—C4D—H48	108.8
O3B—C3B—H32	107.5	C5D—C4D—H48	108.8
C2B—C3B—H32	107.5	H47—C4D—H48	107.7
C4B—C3B—H32	107.5	C6D—C5D—C4D	121.3 (3)
C3B—C4B—C5B	111.7 (3)	C6D—C5D—C10D	122.9 (3)
C3B—C4B—H43	109.3	C4D—C5D—C10D	115.8 (3)
C5B—C4B—H43	109.3	C5D—C6D—C7D	125.1 (3)
C3B—C4B—H44	109.3	C5D—C6D—H64	117.5
C5B—C4B—H44	109.3	C7D—C6D—H64	117.5
H43—C4B—H44	107.9	C6D—C7D—C8D	111.7 (3)
C6B—C5B—C4B	120.4 (3)	C6D—C7D—H77	109.3
C6B—C5B—C10B	122.8 (3)	C8D—C7D—H77	109.3
C4B—C5B—C10B	116.8 (3)	C6D—C7D—H78	109.3
C5B—C6B—C7B	124.8 (3)	C8D—C7D—H78	109.3
C5B—C6B—H62	117.6	H77—C7D—H78	107.9
C7B—C6B—H62	117.6	C14D—C8D—C7D	111.8 (3)
C6B—C7B—C8B	113.1 (3)	C14D—C8D—C9D	110.1 (3)
C6B—C7B—H73	109.0	C7D—C8D—C9D	109.4 (3)
C8B—C7B—H73	109.0	C14D—C8D—H84	108.5
C6B—C7B—H74	109.0	C7D—C8D—H84	108.5
C8B—C7B—H74	109.0	C9D—C8D—H84	108.5
H73—C7B—H74	107.8	C8D—C9D—C11D	115.0 (3)
C14B—C8B—C7B	111.2 (3)	C8D—C9D—C10D	110.8 (3)
C14B—C8B—C9B	109.4 (3)	C11D—C9D—C10D	112.9 (3)
C7B—C8B—C9B	109.9 (3)	C8D—C9D—H94	105.8
C14B—C8B—H82	108.7	C11D—C9D—H94	105.8
C7B—C8B—H82	108.7	C10D—C9D—H94	105.8
C9B—C8B—H82	108.7	C5D—C10D—C1D	108.6 (3)
C8B—C9B—C11B	113.1 (3)	C5D—C10D—C19D	108.8 (3)
C8B—C9B—C10B	112.1 (3)	C1D—C10D—C19D	108.5 (3)
C11B—C9B—C10B	113.4 (2)	C5D—C10D—C9D	109.7 (3)
C8B—C9B—H92	105.9	C1D—C10D—C9D	109.1 (3)
C11B—C9B—H92	105.9	C19D—C10D—C9D	112.1 (3)
C10B—C9B—H92	105.9	C9D—C11D—C12D	115.8 (3)
C5B—C10B—C1B	108.8 (3)	C9D—C11D—H117	108.3
C5B—C10B—C19B	108.4 (3)	C12D—C11D—H117	108.3
C1B—C10B—C19B	108.9 (3)	C9D—C11D—H118	108.3
C5B—C10B—C9B	110.4 (2)	C12D—C11D—H118	108.3
C1B—C10B—C9B	108.9 (2)	H117—C11D—H118	107.4
C19B—C10B—C9B	111.3 (2)	C13D—C12D—C11D	110.0 (3)
C9B—C11B—C12B	115.1 (3)	C13D—C12D—H127	109.7
C9B—C11B—H113	108.5	C11D—C12D—H127	109.7
C12B—C11B—H113	108.5	C13D—C12D—H128	109.7
C9B—C11B—H114	108.5	C11D—C12D—H128	109.7
C12B—C11B—H114	108.5	H127—C12D—H128	108.2
H113—C11B—H114	107.5	C17D—C13D—C12D	120.2 (3)
C13B—C12B—C11B	110.1 (3)	C17D—C13D—C18D	106.7 (3)
C13B—C12B—H123	109.6	C12D—C13D—C18D	111.7 (3)
C11B—C12B—H123	109.6	C17D—C13D—C14D	98.1 (2)
C13B—C12B—H124	109.6	C12D—C13D—C14D	107.3 (3)
C11B—C12B—H124	109.6	C18D—C13D—C14D	112.1 (3)
H123—C12B—H124	108.1	C8D—C14D—C13D	112.4 (2)
C17B—C13B—C12B	120.2 (3)	C8D—C14D—C15D	119.5 (3)
C17B—C13B—C18B	106.8 (3)	C13D—C14D—C15D	106.5 (2)
C12B—C13B—C18B	111.7 (3)	C8D—C14D—H144	105.8
C17B—C13B—C14B	98.2 (2)	C13D—C14D—H144	105.8
C12B—C13B—C14B	107.0 (3)	C15D—C14D—H144	105.8
C18B—C13B—C14B	112.4 (3)	C16D—C15D—C14D	99.0 (3)
C8B—C14B—C15B	120.1 (3)	C16D—C15D—H157	112.0
C8B—C14B—C13B	113.5 (2)	C14D—C15D—H157	112.0
C15B—C14B—C13B	107.1 (3)	C16D—C15D—H158	112.0
C8B—C14B—H142	104.9	C14D—C15D—H158	112.0
C15B—C14B—H142	104.9	H157—C15D—H158	109.6
C13B—C14B—H142	104.9	N22D—C16D—C17D	109.8 (3)
C16B—C15B—C14B	98.8 (3)	N22D—C16D—C15D	138.0 (3)
C16B—C15B—H153	112.0	C17D—C16D—C15D	112.2 (3)
C14B—C15B—H153	112.0	N20D—C17D—C16D	109.9 (3)
C16B—C15B—H154	112.0	N20D—C17D—C13D	138.8 (3)
C14B—C15B—H154	112.0	C16D—C17D—C13D	110.7 (3)
H153—C15B—H154	109.7	C13D—C18D—H18A	109.5
N22B—C16B—C17B	109.9 (3)	C13D—C18D—H18B	109.5
N22B—C16B—C15B	137.7 (3)	H18A—C18D—H18B	109.5
C17B—C16B—C15B	112.3 (3)	C13D—C18D—H18C	109.5
N20B—C17B—C16B	109.3 (3)	H18A—C18D—H18C	109.5
N20B—C17B—C13B	139.5 (3)	H18B—C18D—H18C	109.5
C16B—C17B—C13B	110.5 (3)	C10D—C19D—H19A	109.5
C13B—C18B—H184	109.5	C10D—C19D—H19B	109.5
C13B—C18B—H185	109.5	H19A—C19D—H19B	109.5
H184—C18B—H185	109.5	C10D—C19D—H19C	109.5
C13B—C18B—H186	109.5	H19A—C19D—H19C	109.5
H184—C18B—H186	109.5	H19B—C19D—H19C	109.5
H185—C18B—H186	109.5	C28D—C23D—C24D	121.3 (3)
C10B—C19B—H194	109.5	C28D—C23D—N21D	119.1 (3)
C10B—C19B—H195	109.5	C24D—C23D—N21D	119.6 (3)
H194—C19B—H195	109.5	C23D—C24D—C25D	119.0 (3)
C10B—C19B—H196	109.5	C23D—C24D—H244	120.5
H194—C19B—H196	109.5	C25D—C24D—H244	120.5
H195—C19B—H196	109.5	C26D—C25D—C24D	118.9 (3)
C24B—C23B—C28B	120.2 (3)	C26D—C25D—H254	120.5
C24B—C23B—N21B	120.5 (3)	C24D—C25D—H254	120.5
C28B—C23B—N21B	119.3 (3)	C27D—C26D—C25D	123.2 (3)
C23B—C24B—C25B	120.0 (3)	C27D—C26D—F26D	118.0 (3)
C23B—C24B—H242	120.0	C25D—C26D—F26D	118.8 (3)
C25B—C24B—H242	120.0	C26D—C27D—C28D	118.1 (3)
C26B—C25B—C24B	117.9 (3)	C26D—C27D—H274	120.9
C26B—C25B—H252	121.1	C28D—C27D—H274	120.9
C24B—C25B—H252	121.1	C23D—C28D—C27D	119.5 (3)
C25B—C26B—C27B	123.4 (3)	C23D—C28D—H284	120.3
C25B—C26B—F26B	118.2 (3)	C27D—C28D—H284	120.3
C27B—C26B—F26B	118.4 (3)	C1E—O1E—H1	107 (3)
C26B—C27B—C28B	118.3 (3)	C2E—O2E—H2	104 (4)
C26B—C27B—H272	120.8	O1E—C1E—H1E	109.5
C28B—C27B—H272	120.8	O1E—C1E—H2E	109.5
C27B—C28B—C23B	120.1 (3)	H1E—C1E—H2E	109.5
C27B—C28B—H28B	119.9	O1E—C1E—H3E	109.5
C23B—C28B—H28B	119.9	H1E—C1E—H3E	109.5
C3C—O3C—H3C	103 (4)	H2E—C1E—H3E	109.5
C17C—N20C—N21C	102.3 (3)	O2E—C2E—H4E	109.5
N22C—N21C—N20C	115.9 (3)	O2E—C2E—H5E	109.5
N22C—N21C—C23C	121.5 (3)	H4E—C2E—H5E	109.5
N20C—N21C—C23C	122.6 (3)	O2E—C2E—H6E	109.5
C16C—N22C—N21C	102.1 (3)	H4E—C2E—H6E	109.5
C2C—C1C—C10C	114.6 (3)	H5E—C2E—H6E	109.5
C17A—N20A—N21A—N22A	−0.6 (3)	N20C—N21C—N22C—C16C	0.6 (3)
C17A—N20A—N21A—C23A	177.9 (3)	C23C—N21C—N22C—C16C	−178.3 (3)
N20A—N21A—N22A—C16A	0.6 (3)	C10C—C1C—C2C—C3C	−57.2 (4)
C23A—N21A—N22A—C16A	−177.9 (3)	C1C—C2C—C3C—O3C	−177.8 (3)
C10A—C1A—C2A—C3A	−55.6 (4)	C1C—C2C—C3C—C4C	57.0 (4)
C1A—C2A—C3A—O3A	−178.0 (3)	O3C—C3C—C4C—C5C	−179.2 (3)
C1A—C2A—C3A—C4A	59.5 (3)	C2C—C3C—C4C—C5C	−53.8 (4)
O3A—C3A—C4A—C5A	−179.8 (3)	C3C—C4C—C5C—C6C	−129.3 (3)
C2A—C3A—C4A—C5A	−58.6 (3)	C3C—C4C—C5C—C10C	51.2 (4)
C3A—C4A—C5A—C6A	−124.8 (3)	C4C—C5C—C6C—C7C	−175.5 (3)
C3A—C4A—C5A—C10A	53.3 (4)	C10C—C5C—C6C—C7C	3.9 (5)
C4A—C5A—C6A—C7A	−179.2 (3)	C5C—C6C—C7C—C8C	12.7 (5)
C10A—C5A—C6A—C7A	2.7 (5)	C6C—C7C—C8C—C14C	−165.6 (3)
C5A—C6A—C7A—C8A	13.4 (5)	C6C—C7C—C8C—C9C	−45.1 (4)
C6A—C7A—C8A—C14A	−166.5 (3)	C14C—C8C—C9C—C11C	−45.3 (3)
C6A—C7A—C8A—C9A	−45.3 (4)	C7C—C8C—C9C—C11C	−166.5 (3)
C14A—C8A—C9A—C11A	−43.7 (3)	C14C—C8C—C9C—C10C	−174.8 (2)
C7A—C8A—C9A—C11A	−165.4 (3)	C7C—C8C—C9C—C10C	64.0 (3)
C14A—C8A—C9A—C10A	−174.0 (3)	C6C—C5C—C10C—C19C	−108.0 (4)
C7A—C8A—C9A—C10A	64.3 (3)	C4C—C5C—C10C—C19C	71.4 (3)
C6A—C5A—C10A—C1A	132.9 (3)	C6C—C5C—C10C—C1C	133.4 (3)
C4A—C5A—C10A—C1A	−45.2 (3)	C4C—C5C—C10C—C1C	−47.1 (3)
C6A—C5A—C10A—C19A	−108.5 (4)	C6C—C5C—C10C—C9C	13.4 (4)
C4A—C5A—C10A—C19A	73.4 (3)	C4C—C5C—C10C—C9C	−167.1 (3)
C6A—C5A—C10A—C9A	14.1 (4)	C2C—C1C—C10C—C5C	49.8 (4)
C4A—C5A—C10A—C9A	−164.0 (3)	C2C—C1C—C10C—C19C	−67.6 (4)
C2A—C1A—C10A—C5A	46.4 (4)	C2C—C1C—C10C—C9C	169.9 (3)
C2A—C1A—C10A—C19A	−71.8 (4)	C8C—C9C—C10C—C5C	−46.8 (3)
C2A—C1A—C10A—C9A	165.2 (3)	C11C—C9C—C10C—C5C	−177.1 (3)
C8A—C9A—C10A—C5A	−46.8 (3)	C8C—C9C—C10C—C19C	72.7 (3)
C11A—C9A—C10A—C5A	−177.9 (3)	C11C—C9C—C10C—C19C	−57.6 (4)
C8A—C9A—C10A—C1A	−165.3 (3)	C8C—C9C—C10C—C1C	−165.7 (3)
C11A—C9A—C10A—C1A	63.6 (3)	C11C—C9C—C10C—C1C	64.0 (3)
C8A—C9A—C10A—C19A	73.6 (3)	C8C—C9C—C11C—C12C	44.7 (4)
C11A—C9A—C10A—C19A	−57.5 (3)	C10C—C9C—C11C—C12C	173.4 (3)
C8A—C9A—C11A—C12A	40.7 (4)	C9C—C11C—C12C—C13C	−51.6 (4)
C10A—C9A—C11A—C12A	170.2 (3)	C11C—C12C—C13C—C17C	168.6 (3)
C9A—C11A—C12A—C13A	−48.7 (4)	C11C—C12C—C13C—C18C	−65.5 (3)
C11A—C12A—C13A—C17A	169.8 (3)	C11C—C12C—C13C—C14C	58.3 (3)
C11A—C12A—C13A—C18A	−64.0 (3)	C7C—C8C—C14C—C15C	−55.5 (4)
C11A—C12A—C13A—C14A	59.2 (3)	C9C—C8C—C14C—C15C	−175.6 (3)
C7A—C8A—C14A—C15A	−54.2 (4)	C7C—C8C—C14C—C13C	176.4 (3)
C9A—C8A—C14A—C15A	−175.2 (3)	C9C—C8C—C14C—C13C	56.2 (3)
C7A—C8A—C14A—C13A	179.0 (3)	C17C—C13C—C14C—C8C	171.6 (3)
C9A—C8A—C14A—C13A	58.0 (3)	C12C—C13C—C14C—C8C	−63.8 (3)
C17A—C13A—C14A—C8A	167.5 (3)	C18C—C13C—C14C—C8C	59.3 (4)
C12A—C13A—C14A—C8A	−67.1 (3)	C17C—C13C—C14C—C15C	36.8 (3)
C18A—C13A—C14A—C8A	55.2 (3)	C12C—C13C—C14C—C15C	161.4 (3)
C17A—C13A—C14A—C15A	34.6 (3)	C18C—C13C—C14C—C15C	−75.5 (3)
C12A—C13A—C14A—C15A	160.0 (3)	C8C—C14C—C15C—C16C	−165.4 (3)
C18A—C13A—C14A—C15A	−77.7 (3)	C13C—C14C—C15C—C16C	−34.1 (3)
C8A—C14A—C15A—C16A	−160.6 (3)	N21C—N22C—C16C—C17C	−0.7 (3)
C13A—C14A—C15A—C16A	−31.4 (3)	N21C—N22C—C16C—C15C	179.0 (4)
N21A—N22A—C16A—C17A	−0.4 (3)	C14C—C15C—C16C—N22C	−161.6 (4)
N21A—N22A—C16A—C15A	−179.4 (4)	C14C—C15C—C16C—C17C	18.1 (3)
C14A—C15A—C16A—N22A	−165.5 (4)	N21C—N20C—C17C—C16C	−0.3 (3)
C14A—C15A—C16A—C17A	15.5 (3)	N21C—N20C—C17C—C13C	173.5 (4)
N21A—N20A—C17A—C16A	0.3 (3)	N22C—C16C—C17C—N20C	0.7 (4)
N21A—N20A—C17A—C13A	170.3 (4)	C15C—C16C—C17C—N20C	−179.2 (3)
N22A—C16A—C17A—N20A	0.0 (4)	N22C—C16C—C17C—C13C	−175.1 (2)
C15A—C16A—C17A—N20A	179.3 (3)	C15C—C16C—C17C—C13C	5.1 (4)
N22A—C16A—C17A—C13A	−172.9 (3)	C12C—C13C—C17C—N20C	45.7 (6)
C15A—C16A—C17A—C13A	6.4 (4)	C18C—C13C—C17C—N20C	−82.3 (5)
C12A—C13A—C17A—N20A	49.7 (5)	C14C—C13C—C17C—N20C	160.8 (4)
C18A—C13A—C17A—N20A	−78.3 (5)	C12C—C13C—C17C—C16C	−140.6 (3)
C14A—C13A—C17A—N20A	165.1 (4)	C18C—C13C—C17C—C16C	91.5 (3)
C12A—C13A—C17A—C16A	−140.4 (3)	C14C—C13C—C17C—C16C	−25.5 (3)
C18A—C13A—C17A—C16A	91.5 (3)	N22C—N21C—C23C—C24C	177.5 (3)
C14A—C13A—C17A—C16A	−25.0 (3)	N20C—N21C—C23C—C24C	−1.3 (4)
N20A—N21A—C23A—C24A	−17.8 (4)	N22C—N21C—C23C—C28C	−4.2 (4)
N22A—N21A—C23A—C24A	160.6 (3)	N20C—N21C—C23C—C28C	177.0 (3)
N20A—N21A—C23A—C28A	163.0 (3)	C28C—C23C—C24C—C25C	−0.5 (5)
N22A—N21A—C23A—C28A	−18.6 (4)	N21C—C23C—C24C—C25C	177.7 (3)
C28A—C23A—C24A—C25A	−0.9 (5)	C23C—C24C—C25C—C26C	0.4 (5)
N21A—C23A—C24A—C25A	179.9 (3)	C24C—C25C—C26C—C27C	0.0 (5)
C23A—C24A—C25A—C26A	0.1 (5)	C24C—C25C—C26C—F26C	179.0 (3)
C24A—C25A—C26A—C27A	0.3 (5)	C25C—C26C—C27C—C28C	−0.4 (5)
C24A—C25A—C26A—F26A	−178.6 (3)	F26C—C26C—C27C—C28C	−179.4 (3)
C25A—C26A—C27A—C28A	0.2 (5)	C26C—C27C—C28C—C23C	0.2 (5)
F26A—C26A—C27A—C28A	179.1 (3)	C24C—C23C—C28C—C27C	0.2 (4)
C24A—C23A—C28A—C27A	1.4 (5)	N21C—C23C—C28C—C27C	−178.1 (3)
N21A—C23A—C28A—C27A	−179.4 (3)	C17D—N20D—N21D—N22D	−0.5 (4)
C26A—C27A—C28A—C23A	−1.0 (5)	C17D—N20D—N21D—C23D	177.5 (3)
C16B—N22B—N21B—N20B	0.5 (3)	N20D—N21D—N22D—C16D	0.6 (4)
C16B—N22B—N21B—C23B	176.5 (3)	C23D—N21D—N22D—C16D	−177.5 (3)
N22B—N21B—N20B—C17B	−0.9 (3)	C10D—C1D—C2D—C3D	−57.0 (4)
C23B—N21B—N20B—C17B	−176.9 (3)	C1D—C2D—C3D—O3D	179.1 (3)
C10B—C1B—C2B—C3B	−58.1 (4)	C1D—C2D—C3D—C4D	55.3 (4)
C1B—C2B—C3B—O3B	−174.7 (3)	O3D—C3D—C4D—C5D	−175.9 (3)
C1B—C2B—C3B—C4B	60.0 (3)	C2D—C3D—C4D—C5D	−52.0 (4)
O3B—C3B—C4B—C5B	178.3 (3)	C3D—C4D—C5D—C6D	−131.3 (4)
C2B—C3B—C4B—C5B	−56.4 (3)	C3D—C4D—C5D—C10D	50.1 (4)
C3B—C4B—C5B—C6B	−129.2 (3)	C4D—C5D—C6D—C7D	−175.5 (3)
C3B—C4B—C5B—C10B	50.8 (4)	C10D—C5D—C6D—C7D	3.0 (6)
C4B—C5B—C6B—C7B	−179.8 (3)	C5D—C6D—C7D—C8D	12.5 (5)
C10B—C5B—C6B—C7B	0.2 (5)	C6D—C7D—C8D—C14D	−167.0 (3)
C5B—C6B—C7B—C8B	14.3 (5)	C6D—C7D—C8D—C9D	−44.9 (4)
C6B—C7B—C8B—C14B	−164.6 (3)	C14D—C8D—C9D—C11D	−42.9 (4)
C6B—C7B—C8B—C9B	−43.2 (4)	C7D—C8D—C9D—C11D	−166.1 (3)
C14B—C8B—C9B—C11B	−47.7 (3)	C14D—C8D—C9D—C10D	−172.4 (2)
C7B—C8B—C9B—C11B	−170.2 (3)	C7D—C8D—C9D—C10D	64.4 (3)
C14B—C8B—C9B—C10B	−177.3 (2)	C6D—C5D—C10D—C1D	134.0 (4)
C7B—C8B—C9B—C10B	60.2 (3)	C4D—C5D—C10D—C1D	−47.4 (4)
C6B—C5B—C10B—C1B	134.7 (3)	C6D—C5D—C10D—C19D	−108.1 (4)
C4B—C5B—C10B—C1B	−45.3 (4)	C4D—C5D—C10D—C19D	70.5 (4)
C6B—C5B—C10B—C19B	−106.9 (4)	C6D—C5D—C10D—C9D	14.9 (5)
C4B—C5B—C10B—C19B	73.1 (3)	C4D—C5D—C10D—C9D	−166.5 (3)
C6B—C5B—C10B—C9B	15.3 (4)	C2D—C1D—C10D—C5D	50.9 (4)
C4B—C5B—C10B—C9B	−164.7 (3)	C2D—C1D—C10D—C19D	−67.3 (4)
C2B—C1B—C10B—C5B	48.6 (3)	C2D—C1D—C10D—C9D	170.3 (3)
C2B—C1B—C10B—C19B	−69.4 (3)	C8D—C9D—C10D—C5D	−47.8 (3)
C2B—C1B—C10B—C9B	169.1 (3)	C11D—C9D—C10D—C5D	−178.4 (3)
C8B—C9B—C10B—C5B	−45.0 (3)	C8D—C9D—C10D—C1D	−166.5 (3)
C11B—C9B—C10B—C5B	−174.5 (3)	C11D—C9D—C10D—C1D	62.8 (4)
C8B—C9B—C10B—C1B	−164.4 (3)	C8D—C9D—C10D—C19D	73.2 (3)
C11B—C9B—C10B—C1B	66.1 (3)	C11D—C9D—C10D—C19D	−57.4 (4)
C8B—C9B—C10B—C19B	75.5 (3)	C8D—C9D—C11D—C12D	40.7 (4)
C11B—C9B—C10B—C19B	−54.0 (4)	C10D—C9D—C11D—C12D	169.1 (3)
C8B—C9B—C11B—C12B	46.5 (4)	C9D—C11D—C12D—C13D	−49.2 (4)
C10B—C9B—C11B—C12B	175.5 (3)	C11D—C12D—C13D—C17D	170.1 (3)
C9B—C11B—C12B—C13B	−52.2 (4)	C11D—C12D—C13D—C18D	−63.8 (3)
C11B—C12B—C13B—C17B	168.2 (3)	C11D—C12D—C13D—C14D	59.4 (3)
C11B—C12B—C13B—C18B	−65.6 (3)	C7D—C8D—C14D—C13D	178.2 (3)
C11B—C12B—C13B—C14B	57.7 (3)	C9D—C8D—C14D—C13D	56.4 (3)
C7B—C8B—C14B—C15B	−51.6 (4)	C7D—C8D—C14D—C15D	−55.9 (4)
C9B—C8B—C14B—C15B	−173.3 (3)	C9D—C8D—C14D—C15D	−177.6 (3)
C7B—C8B—C14B—C13B	180.0 (3)	C17D—C13D—C14D—C8D	168.7 (3)
C9B—C8B—C14B—C13B	58.3 (3)	C12D—C13D—C14D—C8D	−66.1 (3)
C17B—C13B—C14B—C8B	170.7 (3)	C18D—C13D—C14D—C8D	56.9 (4)
C12B—C13B—C14B—C8B	−64.2 (3)	C17D—C13D—C14D—C15D	36.0 (3)
C18B—C13B—C14B—C8B	58.7 (4)	C12D—C13D—C14D—C15D	161.2 (3)
C17B—C13B—C14B—C15B	35.9 (3)	C18D—C13D—C14D—C15D	−75.8 (3)
C12B—C13B—C14B—C15B	161.0 (3)	C8D—C14D—C15D—C16D	−161.7 (3)
C18B—C13B—C14B—C15B	−76.2 (3)	C13D—C14D—C15D—C16D	−33.1 (3)
C8B—C14B—C15B—C16B	−163.9 (3)	N21D—N22D—C16D—C17D	−0.3 (3)
C13B—C14B—C15B—C16B	−32.6 (3)	N21D—N22D—C16D—C15D	−178.4 (4)
N21B—N22B—C16B—C17B	0.2 (3)	C14D—C15D—C16D—N22D	−164.9 (4)
N21B—N22B—C16B—C15B	−178.5 (4)	C14D—C15D—C16D—C17D	17.0 (4)
C14B—C15B—C16B—N22B	−164.7 (4)	N21D—N20D—C17D—C16D	0.3 (4)
C14B—C15B—C16B—C17B	16.6 (3)	N21D—N20D—C17D—C13D	170.2 (4)
N21B—N20B—C17B—C16B	0.9 (3)	N22D—C16D—C17D—N20D	0.1 (4)
N21B—N20B—C17B—C13B	169.8 (4)	C15D—C16D—C17D—N20D	178.7 (3)
N22B—C16B—C17B—N20B	−0.7 (4)	N22D—C16D—C17D—C13D	−172.8 (3)
C15B—C16B—C17B—N20B	178.3 (3)	C15D—C16D—C17D—C13D	5.8 (4)
N22B—C16B—C17B—C13B	−173.0 (3)	C12D—C13D—C17D—N20D	49.0 (6)
C15B—C16B—C17B—C13B	6.0 (4)	C18D—C13D—C17D—N20D	−79.4 (5)
C12B—C13B—C17B—N20B	50.7 (5)	C14D—C13D—C17D—N20D	164.5 (4)
C18B—C13B—C17B—N20B	−77.7 (5)	C12D—C13D—C17D—C16D	−141.2 (3)
C14B—C13B—C17B—N20B	165.8 (4)	C18D—C13D—C17D—C16D	90.5 (3)
C12B—C13B—C17B—C16B	−140.6 (3)	C14D—C13D—C17D—C16D	−25.6 (3)
C18B—C13B—C17B—C16B	91.0 (3)	N20D—N21D—C23D—C28D	161.2 (3)
C14B—C13B—C17B—C16B	−25.4 (3)	N22D—N21D—C23D—C28D	−20.9 (4)
N20B—N21B—C23B—C24B	−19.5 (4)	N20D—N21D—C23D—C24D	−18.9 (4)
N22B—N21B—C23B—C24B	164.7 (3)	N22D—N21D—C23D—C24D	159.0 (3)
N20B—N21B—C23B—C28B	158.5 (3)	C28D—C23D—C24D—C25D	−0.6 (5)
N22B—N21B—C23B—C28B	−17.2 (4)	N21D—C23D—C24D—C25D	179.5 (3)
C28B—C23B—C24B—C25B	−1.6 (4)	C23D—C24D—C25D—C26D	0.1 (5)
N21B—C23B—C24B—C25B	176.4 (3)	C24D—C25D—C26D—C27D	0.4 (5)
C23B—C24B—C25B—C26B	0.1 (4)	C24D—C25D—C26D—F26D	−179.2 (3)
C24B—C25B—C26B—C27B	1.5 (5)	C25D—C26D—C27D—C28D	−0.4 (5)
C24B—C25B—C26B—F26B	−179.2 (3)	F26D—C26D—C27D—C28D	179.3 (3)
C25B—C26B—C27B—C28B	−1.5 (5)	C24D—C23D—C28D—C27D	0.7 (5)
F26B—C26B—C27B—C28B	179.2 (3)	N21D—C23D—C28D—C27D	−179.5 (3)
C26B—C27B—C28B—C23B	−0.1 (5)	C26D—C27D—C28D—C23D	−0.2 (5)
C24B—C23B—C28B—C27B	1.6 (5)	C19A—C10A—C13A—C18A	8.4 (3)
N21B—C23B—C28B—C27B	−176.5 (3)	C19B—C10B—C13B—C18B	10.7 (3)
C17C—N20C—N21C—N22C	−0.2 (3)	C19C—C10C—C13C—C18C	6.8 (3)
C17C—N20C—N21C—C23C	178.7 (3)	C19D—C10D—C13D—C18D	8.2 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1E—H1···O3B^i	0.92 (5)	1.78 (5)	2.697 (4)	176 (5)
O3A—H3A···O1E^ii	0.85 (5)	1.87 (5)	2.721 (4)	175 (5)
O3B—H3B···O3A^iii	0.90 (4)	1.79 (5)	2.687 (4)	175 (4)
O2E—H2···O3C^iv	0.83 (5)	1.89 (5)	2.715 (4)	171 (5)
O3C—H3C···O3D^ii	0.98 (7)	1.77 (6)	2.714 (4)	161 (6)
O3D—H3D···O2E	0.98 (6)	1.80 (6)	2.740 (4)	161 (4)
C18D—H18C···F26A^v	0.98	2.43	3.400 (4)	170
C14C—H143···F26B^vi	1.00	2.45	3.307 (4)	144
C15A—H151···O3A^iii	0.99	2.51	3.434 (4)	154
C15D—H157···O3C^vii	0.99	2.52	3.369 (4)	144
C18A—H183···F26D^viii	0.98	2.48	3.417 (4)	161

Symmetry codes: (i) x−1, y, z; (ii) x, y−1, z; (iii) x, y+1, z; (iv) x+1, y+1, z; (v) x+1, y−1, z−1; (vi) x−1, y+1, z; (vii) x+1, y, z; (viii) x, y+1, z+1.