2,3,5,6-Tetra­kis[3,5-bis­(trifluorometh­yl)phen­oxy]-2,5-bis(dimethyl­amino)2,3,5,6-tetra­bora-1,4-dioxane diethyl ether 0.667-solvate

The title compound, C₃₆H₂₆B₄F₂₄N₂O₆·0.667C₄H₁₀O, has centrosymmetric tetra­bora­dioxane mol­ecules, half each of three of these comprising the asymmetric unit together with a mol­ecule of diethyl ether. Disorder affects most of the CF₃ groups and one ethyl group of the solvent mol­ecule. The B₄O₂ rings are approximately planar and contain two B atoms with trigonal geometry and two with distorted tetra­hedral geometry, the B-O bonds for the four-coordinate B atoms being longer than those for the three-coordinate B atoms. N-H...O hydrogen bonds link two of the crystallographically independent mol­ecules together in chains, while the third mol­ecule forms discrete trimolecular clusters with two solvent mol­ecules via N-H...O hydrogen bonds. This is the first crystallographically characterized example of a tetra­bora-dioxane mol­ecule containing both four- and three-coordinate B atoms.

S1. Comment

The title compound, (I), was an unexpected hydrolysis product obtained in a study of diboron compounds with amine and alkoxide/aryloxide substituents. It crystallizes with three independent half-molecules in the asymmetric unit, together with one molecule of diethyl ether, which is retained in the structure during subsequent recrystallization from toluene and pentane (Fig. 1). The identity of the solvent molecule as diethyl ether rather than pentane is shown by more satisfactory displacement parameters for the central atom when assigned as O rather than C, and by its participation as acceptor in an N—H···O intermolecular hydrogen bond (see below). The three crystallographically independent borinane molecules are centrosymmetric and have approximately planar B₄O₂ rings [r.m.s. deviations 0.008, 0.029 and 0.047 Å; endocyclic torsion angles in the range 2.1 (6)–13.4 (7)°]. Their centroids lie at (0, 0, 1/2) (molecule containing atoms B1 and B2), at (1/2, 1/2, 0) (atoms B3 and B4), and at (1/2, 0 1/2) (atoms B5 and B6).

Only three structures have been reported previously with B₄O₂ rings that are not part of a polycyclic system; two are cocrystals of B₄O₂(OH)₄ in which each B atom has a hydroxy substituent (Carmalt et al., 1997; Baber et al., 2006), and the third is B₄O₂(NⁱPr)₄, in which each B atom has a diisopropylamide substituent (Maringgele et al., 1997). The title structure is unprecedented in this series in having one substituent on each of two B atoms and two on each of the other two, giving two B atoms with trigonal geometry and two with distorted tetrahedral geometry. It resembles the previously reported hydroxy-substituted compounds in having an almost planar ring, while the amido-substituted ring is markedly folded into a boat conformation because of steric interaction of the bulky substituents.

The four-coordinate B atoms of (I) have longer B—O bonds than the three-coordinate B atoms, as expected (Table 1); the shorter endocyclic B—O bonds are similar in length to those of the previously reported B₄O₂ rings. The B—B bond lengths are in the range normally associated with Lewis base adducts of diboron(4) compounds (Nguyen et al., 1995; Clegg et al., 1997) and are, as expected from the increased coordination numbers at boron, longer than those in the corresponding parent diboron compounds themselves (Clegg et al., 1998).

Two of the three B₄O₆ rings in the unit cell of (I) are approximately parallel, with a dihedral angle of 11.26 (16)°, while the third is approximately perpendicular to these, with dihedral angles of 85.05 (18) and 85.35 (18)°. The molecules with almost parallel rings have centroids at (0, 0, 1/2) and (1/2, 0, 1/2) and are linked by pairs of N—H···O hydrogen bonds in which aryloxy O atoms serve as acceptors (Table 2); these molecules thus form chains along the a axis. The third molecule, with its centroid at (1/2, 1/2, 0), is linked to two solvent molecules by N—H···O hydrogen bonds, forming discrete trimolecular clusters (Fig. 2). These clusters are arranged along the a axis but have no significant interactions with each other, the shortest distance between them being an H···H distance of 2.56 Å. It is possible that essentially the same structure could be formed for other solvates with solvent molecules having a size similar to that of diethyl ether and capable of accepting hydrogen bonds in the same way. Presumably, the hydrogen bonding between the borinane and ether molecules is maintained during recrystallization from non-polar hydrocarbon solvents, so that the diethyl ether molecules are incorporated into the resulting crystal structure.

S2. Experimental

In a nitrogen-filled glove box, a solution of 3,5-bis(trifluoromethyl)phenol (2.32 g, 10.1 mmol) in diethyl ether (30 ml) was added to a stirred solution of B₂(NMe₂)₄ (0.50 g, 2.5 mmol) in diethyl ether (20 ml). The resulting mixture was stirred at room temperature for 1 h. The white solid precipitate was collected by filtration, washed with pentane (3 × 20 ml), dissolved in a mixture of toluene and pentane (3:1 v/v), and cooled to 243 K. The product, (I), was obtained as colourless crystals in 80% yield (4.4 g). Spectroscopic analysis: ¹H NMR (200 MHz, CDCl₃, δ, p.p.m.): 2.40 (s, br, 2H, HNMe₂), 2.66 (s, 12H, HNMe₂), 7.45 [s, 4H, 3,5-(CF₃)2C₆H₃], 7.26 [s, 8H, 3,5-(CF₃)2C₆H₃]; ¹¹B{1H} NMR (64 MHz, CDCl₃, δ, p.p.m.): 33.4 (s, br, 2B), 2.4 (s, 2B). The compound apparently results from hydrolysis due to adventitious water being present, most likely in the starting phenol.

S3. Refinement

H atoms were positioned geometrically, with C—H = 0.95–0.99 Å and N—H = 0.93 Å, and refined as riding, with U_iso(H) = 1.2U_eq(C,N) [1.5U_eq(C) for methyl groups]. Most of the CF₃ groups are disordered over two orientations, with occupancy factors in the range 0.53 (3)–0.74 (5) for the major components, and one ethyl group of the solvent molecule is also disordered, with occupancy factors 0.505 (19):0.495 (19). Restraints were applied to the geometry and displacement parameters of disordered atoms.

Computing details

Data collection: SMART (Bruker, 1997); cell refinement: local programs; data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXTL (Sheldrick, 2005); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and local programs.

Figures

	Fig. 1. The structure of one independent molecule of (I), with the atom-labelling scheme for the asymmetric unit and 25% probability displacement ellipsoids. H atoms and the minor disorder components of the CF3 groups have been omitted.
	Fig. 2. Hydrogen bonds (dashed lines) linking two of the molecules into chains, and forming trimolecular clusters from the third molecule and two solvent molecules. Atoms of the asymmetric unit involved in hydrogen bonds are labelled. CF3 groups, H atoms not involved in hydrogen bonding and the second disorder component of the diethyl ether molecules have been omitted.

2,5-Bis(dimethylamino)-2,3,5,6-tetrakis[3,5-bis(trifluoromethyl)phenoxy]-2,3,5,6-tetrabora-1,4-dioxane diethyl ether 0.667-solvate

Crystal data

C36H26B4F24N2O6·0.667C4H10O	Z = 3
Mr = 1131.24	F(000) = 1704
Triclinic, P1	Dx = 1.574 Mg m^−3
a = 14.8006 (10) Å	Mo Kα radiation, λ = 0.71073 Å
b = 15.1969 (10) Å	Cell parameters from 9897 reflections
c = 18.1644 (12) Å	θ = 2.3–28.8°
α = 79.708 (2)°	µ = 0.17 mm^−1
β = 67.589 (2)°	T = 160 K
γ = 71.879 (2)°	Block, colourless
V = 3581.3 (4) Å^3	0.54 × 0.46 × 0.35 mm

Data collection

Bruker SMART 1K CCD area-detector diffractometer	6698 reflections with I > 2σ(I)
Radiation source: sealed tube	Rint = 0.038
Graphite monochromator	θmax = 25.0°, θmin = 1.6°
Detector resolution: 8.192 pixels mm^-1	h = −17→17
thin–slice ω scans	k = −18→13
21840 measured reflections	l = −21→21
12279 independent 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)] = 0.069	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.204	H-atom parameters constrained
S = 0.93	w = 1/[σ^2(Fo^2) + (0.1272P)^2] where P = (Fo^2 + 2Fc^2)/3
12279 reflections	(Δ/σ)max = 0.003
1295 parameters	Δρmax = 0.73 e Å^−3
2645 restraints	Δρmin = −0.54 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
B1	0.1144 (3)	−0.0010 (3)	0.4591 (3)	0.0297 (11)
O1	0.16362 (19)	0.07780 (19)	0.42856 (15)	0.0309 (7)
C1	0.1006 (3)	0.1659 (3)	0.4362 (2)	0.0302 (10)
C2	0.0848 (3)	0.2148 (3)	0.4995 (2)	0.0319 (10)
H2A	0.1157	0.1864	0.5382	0.038*
C3	0.0239 (3)	0.3050 (3)	0.5064 (3)	0.0366 (11)
C4	−0.0240 (3)	0.3467 (3)	0.4522 (3)	0.0427 (12)
H4	−0.0666	0.4083	0.4576	0.051*
C5	−0.0085 (3)	0.2965 (3)	0.3893 (3)	0.0402 (12)
C6	0.0536 (3)	0.2071 (3)	0.3811 (3)	0.0370 (11)
H6	0.0641	0.1739	0.3376	0.044*
C7	0.0120 (3)	0.3565 (3)	0.5737 (3)	0.0542 (13)
F1	−0.0221 (16)	0.3145 (11)	0.6454 (7)	0.108 (4)	0.74 (5)
F2	0.0997 (6)	0.3681 (13)	0.5661 (12)	0.103 (4)	0.74 (5)
F3	−0.0502 (10)	0.4413 (5)	0.5749 (9)	0.069 (3)	0.74 (5)
F1A	−0.051 (3)	0.322 (3)	0.6384 (17)	0.089 (8)	0.26 (5)
F2A	0.093 (2)	0.346 (3)	0.591 (3)	0.091 (8)	0.26 (5)
F3A	−0.032 (3)	0.4471 (9)	0.572 (2)	0.061 (7)	0.26 (5)
C8	−0.0616 (4)	0.3406 (3)	0.3317 (3)	0.0625 (13)
F4	−0.1627 (5)	0.3557 (15)	0.3687 (8)	0.096 (4)	0.53 (3)
F5	−0.0503 (14)	0.4231 (8)	0.3035 (15)	0.106 (5)	0.53 (3)
F6	−0.0408 (18)	0.2922 (11)	0.2714 (10)	0.111 (5)	0.53 (3)
F4A	−0.1384 (16)	0.3074 (17)	0.3411 (13)	0.104 (6)	0.47 (3)
F5A	−0.0929 (19)	0.4307 (5)	0.3283 (13)	0.103 (5)	0.47 (3)
F6A	0.0014 (11)	0.3207 (15)	0.2574 (6)	0.099 (5)	0.47 (3)
O2	0.05626 (18)	−0.00255 (19)	0.41030 (15)	0.0294 (7)
B2	−0.0435 (3)	−0.0001 (3)	0.4396 (3)	0.0264 (11)
O3	−0.08804 (19)	0.0019 (2)	0.38415 (15)	0.0339 (7)
C9	−0.0295 (3)	−0.0051 (3)	0.3038 (2)	0.0329 (10)
C10	−0.0500 (3)	0.0675 (4)	0.2503 (3)	0.0444 (12)
H10	−0.1030	0.1219	0.2683	0.053*
C11	0.0078 (4)	0.0604 (4)	0.1694 (3)	0.0508 (13)
C12	0.0845 (4)	−0.0177 (4)	0.1433 (3)	0.0490 (13)
H12	0.1241	−0.0216	0.0881	0.059*
C13	0.1044 (4)	−0.0908 (3)	0.1974 (3)	0.0444 (12)
C14	0.0454 (3)	−0.0848 (3)	0.2777 (3)	0.0399 (11)
H14	0.0567	−0.1360	0.3147	0.048*
C15	−0.0115 (5)	0.1384 (5)	0.1112 (3)	0.0906 (19)
F7	0.0444 (16)	0.1965 (12)	0.0981 (14)	0.164 (6)	0.61 (3)
F8	−0.1055 (8)	0.1909 (11)	0.1376 (6)	0.130 (5)	0.61 (3)
F9	−0.0002 (12)	0.1125 (13)	0.0419 (6)	0.131 (4)	0.61 (3)
F7A	0.0757 (9)	0.1557 (15)	0.0603 (11)	0.111 (6)	0.39 (3)
F8A	−0.069 (2)	0.2185 (11)	0.1361 (13)	0.170 (9)	0.39 (3)
F9A	−0.047 (2)	0.113 (2)	0.0630 (14)	0.147 (7)	0.39 (3)
C16	0.1931 (4)	−0.1738 (4)	0.1713 (3)	0.0673 (15)
F10	0.2288 (4)	−0.1830 (3)	0.0962 (2)	0.1271 (18)
F11	0.1782 (3)	−0.2509 (2)	0.2115 (2)	0.1094 (14)
F12	0.2754 (3)	−0.1681 (3)	0.1850 (3)	0.1156 (14)
N1	0.2114 (2)	−0.0880 (2)	0.43769 (19)	0.0315 (8)
H1	0.2585	−0.0764	0.4543	0.038*
C17	0.2612 (3)	−0.0996 (3)	0.3499 (3)	0.0437 (12)
H17A	0.3271	−0.1457	0.3395	0.066*
H17B	0.2709	−0.0401	0.3217	0.066*
H17C	0.2181	−0.1207	0.3310	0.066*
C18	0.1909 (3)	−0.1764 (3)	0.4809 (3)	0.0414 (11)
H18A	0.1411	−0.1914	0.4654	0.062*
H18B	0.1641	−0.1697	0.5385	0.062*
H18C	0.2540	−0.2264	0.4672	0.062*
B3	0.5820 (3)	0.4558 (4)	0.0413 (3)	0.0321 (12)
O4	0.5713 (2)	0.4426 (2)	0.12681 (16)	0.0364 (7)
C19	0.4800 (3)	0.4566 (3)	0.1864 (2)	0.0330 (10)
C20	0.4130 (3)	0.4048 (3)	0.1968 (2)	0.0360 (11)
H20	0.4295	0.3593	0.1607	0.043*
C21	0.3214 (3)	0.4200 (3)	0.2606 (3)	0.0410 (12)
C22	0.2965 (3)	0.4841 (3)	0.3143 (3)	0.0480 (13)
H22	0.2336	0.4939	0.3575	0.058*
C23	0.3646 (4)	0.5347 (3)	0.3046 (3)	0.0460 (12)
C24	0.4567 (3)	0.5210 (3)	0.2399 (3)	0.0397 (11)
H24	0.5028	0.5561	0.2330	0.048*
C25	0.2454 (3)	0.3689 (3)	0.2703 (3)	0.0498 (12)
F13	0.2847 (3)	0.2943 (3)	0.2291 (2)	0.0939 (12)
F14	0.2051 (2)	0.3395 (3)	0.34560 (18)	0.0787 (10)
F15	0.1684 (2)	0.4212 (2)	0.2498 (2)	0.0821 (11)
C26	0.3394 (4)	0.6040 (4)	0.3608 (3)	0.0693 (15)
F16	0.2614 (6)	0.6015 (7)	0.4272 (4)	0.103 (4)	0.613 (13)
F17	0.4131 (5)	0.5903 (7)	0.3897 (6)	0.112 (4)	0.613 (13)
F18	0.3270 (12)	0.6877 (5)	0.3278 (5)	0.140 (5)	0.613 (13)
F16A	0.2436 (6)	0.6601 (9)	0.3716 (10)	0.101 (5)	0.387 (13)
F17A	0.3383 (18)	0.5706 (9)	0.4309 (6)	0.138 (7)	0.387 (13)
F18A	0.3922 (9)	0.6657 (10)	0.3408 (10)	0.103 (6)	0.387 (13)
O5	0.5553 (2)	0.55635 (19)	0.02003 (16)	0.0331 (7)
B4	0.4821 (3)	0.6006 (3)	−0.0105 (3)	0.0305 (11)
O6	0.4600 (2)	0.6979 (2)	−0.01977 (17)	0.0368 (7)
C27	0.5100 (3)	0.7484 (3)	−0.0008 (3)	0.0330 (10)
C28	0.5147 (3)	0.7419 (3)	0.0747 (3)	0.0373 (11)
H28	0.4846	0.7003	0.1154	0.045*
C29	0.5635 (3)	0.7963 (3)	0.0906 (3)	0.0378 (11)
C30	0.6080 (3)	0.8576 (3)	0.0323 (3)	0.0455 (12)
H30	0.6414	0.8948	0.0438	0.055*
C31	0.6027 (4)	0.8636 (3)	−0.0425 (3)	0.0434 (12)
C32	0.5533 (3)	0.8103 (3)	−0.0588 (3)	0.0387 (11)
H32	0.5488	0.8162	−0.1103	0.046*
C33	0.5671 (3)	0.7905 (3)	0.1726 (3)	0.0513 (12)
F19	0.5791 (14)	0.7039 (5)	0.2048 (7)	0.092 (4)	0.58 (2)
F20	0.4881 (7)	0.8410 (11)	0.2219 (6)	0.109 (4)	0.58 (2)
F21	0.6464 (9)	0.8129 (12)	0.1719 (7)	0.096 (4)	0.58 (2)
F19A	0.5135 (16)	0.7387 (15)	0.2275 (6)	0.095 (5)	0.42 (2)
F20A	0.5328 (19)	0.8722 (6)	0.2019 (10)	0.104 (5)	0.42 (2)
F21A	0.6585 (7)	0.7595 (15)	0.1761 (11)	0.096 (5)	0.42 (2)
C34	0.6522 (4)	0.9278 (4)	−0.1077 (3)	0.0627 (13)
F22	0.6484 (16)	1.0022 (9)	−0.0769 (10)	0.080 (4)	0.54 (4)
F23	0.6084 (16)	0.9591 (14)	−0.1611 (11)	0.099 (5)	0.54 (4)
F24	0.7487 (8)	0.8896 (15)	−0.1458 (15)	0.129 (6)	0.54 (4)
F22A	0.692 (2)	0.9799 (18)	−0.0850 (14)	0.126 (6)	0.46 (4)
F23A	0.5900 (14)	0.9811 (14)	−0.1428 (12)	0.085 (5)	0.46 (4)
F24A	0.7272 (15)	0.8795 (15)	−0.1655 (12)	0.099 (5)	0.46 (4)
N2	0.7042 (2)	0.4217 (2)	0.00171 (19)	0.0313 (8)
H2	0.7296	0.4614	0.0171	0.038*
C35	0.7483 (3)	0.3266 (3)	0.0307 (3)	0.0428 (12)
H35A	0.7213	0.2825	0.0176	0.064*
H35B	0.7306	0.3239	0.0886	0.064*
H35C	0.8223	0.3103	0.0049	0.064*
C36	0.7390 (3)	0.4312 (4)	−0.0873 (3)	0.0465 (12)
H36A	0.8133	0.4139	−0.1091	0.070*
H36B	0.7128	0.4957	−0.1051	0.070*
H36C	0.7138	0.3903	−0.1061	0.070*
B5	0.4271 (3)	0.0061 (4)	0.4552 (3)	0.0307 (11)
O7	0.39439 (19)	−0.07338 (19)	0.44423 (16)	0.0320 (7)
C37	0.4309 (3)	−0.1587 (3)	0.4763 (3)	0.0340 (10)
C38	0.3819 (3)	−0.1848 (3)	0.5553 (3)	0.0357 (11)
H38	0.3244	−0.1421	0.5877	0.043*
C39	0.4166 (3)	−0.2726 (3)	0.5867 (3)	0.0418 (12)
C40	0.4989 (4)	−0.3360 (3)	0.5407 (3)	0.0502 (13)
H40	0.5216	−0.3968	0.5626	0.060*
C41	0.5483 (4)	−0.3098 (4)	0.4618 (3)	0.0498 (13)
C42	0.5146 (3)	−0.2219 (3)	0.4292 (3)	0.0419 (12)
H42	0.5485	−0.2047	0.3750	0.050*
C43	0.3675 (4)	−0.2979 (3)	0.6738 (3)	0.0572 (13)
F25	0.3720 (3)	−0.3872 (2)	0.6894 (2)	0.0902 (11)
F26	0.4129 (3)	−0.2795 (3)	0.71746 (19)	0.0871 (11)
F27	0.2713 (2)	−0.2513 (2)	0.70343 (19)	0.0850 (11)
C44	0.6388 (4)	−0.3788 (4)	0.4119 (3)	0.0749 (16)
F28	0.6583 (12)	−0.3585 (9)	0.3359 (4)	0.148 (7)	0.625 (17)
F29	0.7166 (7)	−0.3879 (10)	0.4303 (9)	0.134 (5)	0.625 (17)
F30	0.6246 (7)	−0.4637 (4)	0.4261 (7)	0.112 (4)	0.625 (17)
F28A	0.7065 (10)	−0.3353 (9)	0.3589 (12)	0.113 (7)	0.375 (17)
F29A	0.6920 (14)	−0.4385 (14)	0.4491 (10)	0.125 (8)	0.375 (17)
F30A	0.6199 (11)	−0.4239 (15)	0.3665 (14)	0.133 (8)	0.375 (17)
O8	0.53614 (19)	−0.0090 (2)	0.40965 (15)	0.0321 (7)
B6	0.6039 (3)	−0.0244 (3)	0.4461 (3)	0.0305 (11)
O9	0.70727 (19)	−0.0545 (2)	0.39913 (16)	0.0386 (8)
C45	0.7416 (3)	−0.0675 (3)	0.3185 (3)	0.0379 (11)
C46	0.8079 (3)	−0.1503 (4)	0.2909 (3)	0.0482 (13)
H46	0.8281	−0.1985	0.3272	0.058*
C47	0.8453 (4)	−0.1638 (4)	0.2103 (3)	0.0555 (15)
C48	0.8165 (4)	−0.0943 (4)	0.1571 (3)	0.0550 (14)
H48	0.8424	−0.1037	0.1018	0.066*
C49	0.7503 (4)	−0.0114 (4)	0.1846 (3)	0.0496 (13)
C50	0.7127 (3)	0.0031 (4)	0.2652 (3)	0.0431 (12)
H50	0.6675	0.0610	0.2839	0.052*
C51	0.9178 (4)	−0.2521 (5)	0.1800 (3)	0.0863 (18)
F31	0.9353 (15)	−0.3186 (9)	0.2330 (6)	0.160 (7)	0.543 (16)
F32	0.8993 (9)	−0.2817 (10)	0.1269 (8)	0.111 (4)	0.543 (16)
F33	1.0101 (5)	−0.2370 (8)	0.1360 (9)	0.138 (6)	0.543 (16)
F31A	0.8722 (11)	−0.3218 (7)	0.2135 (11)	0.145 (7)	0.457 (16)
F32A	0.9502 (14)	−0.2650 (13)	0.1054 (5)	0.131 (6)	0.457 (16)
F33A	0.9959 (12)	−0.2801 (13)	0.2037 (13)	0.158 (7)	0.457 (16)
C52	0.7136 (5)	0.0624 (5)	0.1284 (3)	0.0720 (16)
F34	0.7889 (9)	0.0836 (9)	0.0650 (7)	0.143 (5)	0.613 (16)
F35	0.6597 (14)	0.0385 (7)	0.0964 (11)	0.143 (5)	0.613 (16)
F36	0.6572 (9)	0.1435 (6)	0.1565 (4)	0.091 (3)	0.613 (16)
F34A	0.730 (2)	0.1369 (11)	0.1395 (13)	0.149 (7)	0.387 (16)
F35A	0.7562 (15)	0.0409 (16)	0.0561 (7)	0.121 (7)	0.387 (16)
F36A	0.6173 (8)	0.0701 (17)	0.1425 (10)	0.122 (7)	0.387 (16)
N3	0.3694 (2)	0.0901 (2)	0.40858 (19)	0.0328 (9)
H3	0.3022	0.0878	0.4276	0.039*
C53	0.3679 (4)	0.1817 (3)	0.4258 (3)	0.0459 (12)
H53A	0.4376	0.1851	0.4117	0.069*
H53B	0.3312	0.1906	0.4828	0.069*
H53C	0.3340	0.2302	0.3944	0.069*
C54	0.4080 (3)	0.0807 (4)	0.3203 (3)	0.0465 (12)
H54A	0.3602	0.1248	0.2970	0.070*
H54B	0.4146	0.0174	0.3103	0.070*
H54C	0.4743	0.0940	0.2960	0.070*
C55	0.8231 (7)	0.6350 (6)	−0.0685 (5)	0.124 (3)
H55A	0.8312	0.6975	−0.0879	0.149*
H55B	0.7544	0.6338	−0.0615	0.149*
H55C	0.8728	0.5906	−0.1074	0.149*
C56	0.8385 (7)	0.6108 (6)	0.0046 (5)	0.123 (3)
H56A	0.7894	0.6565	0.0435	0.147*
H56B	0.9077	0.6122	−0.0024	0.147*
O10	0.8262 (4)	0.5221 (4)	0.0338 (3)	0.1031 (16)
C57	0.807 (2)	0.5354 (13)	0.1162 (10)	0.127 (6)	0.505 (19)
H57A	0.8542	0.5685	0.1183	0.153*	0.505 (19)
H57B	0.7369	0.5729	0.1411	0.153*	0.505 (19)
C58	0.823 (2)	0.4490 (17)	0.1567 (14)	0.153 (10)	0.505 (19)
H58A	0.8157	0.4561	0.2113	0.230*	0.505 (19)
H58B	0.8908	0.4107	0.1293	0.230*	0.505 (19)
H58C	0.7721	0.4189	0.1583	0.230*	0.505 (19)
C57A	0.8614 (13)	0.490 (2)	0.1007 (9)	0.120 (6)	0.495 (19)
H57C	0.9058	0.4254	0.0939	0.145*	0.495 (19)
H57D	0.9005	0.5299	0.1043	0.145*	0.495 (19)
C58A	0.7766 (14)	0.4920 (17)	0.1693 (11)	0.117 (7)	0.495 (19)
H58D	0.7980	0.4702	0.2157	0.175*	0.495 (19)
H58E	0.7386	0.4517	0.1651	0.175*	0.495 (19)
H58F	0.7333	0.5558	0.1755	0.175*	0.495 (19)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
B1	0.014 (2)	0.037 (3)	0.038 (3)	−0.013 (2)	−0.003 (2)	−0.007 (2)
O1	0.0153 (13)	0.0413 (18)	0.0365 (16)	−0.0161 (13)	−0.0025 (12)	−0.0031 (13)
C1	0.0124 (19)	0.037 (3)	0.037 (2)	−0.0161 (19)	0.0013 (18)	0.0020 (19)
C2	0.020 (2)	0.042 (3)	0.034 (2)	−0.017 (2)	−0.0036 (18)	−0.001 (2)
C3	0.018 (2)	0.043 (3)	0.044 (3)	−0.016 (2)	0.000 (2)	−0.003 (2)
C4	0.019 (2)	0.045 (3)	0.057 (3)	−0.015 (2)	−0.003 (2)	0.003 (2)
C5	0.026 (2)	0.048 (3)	0.048 (3)	−0.021 (2)	−0.013 (2)	0.013 (2)
C6	0.024 (2)	0.053 (3)	0.039 (2)	−0.023 (2)	−0.008 (2)	0.001 (2)
C7	0.047 (3)	0.048 (3)	0.063 (3)	−0.016 (2)	−0.009 (3)	−0.014 (2)
F1	0.197 (9)	0.079 (5)	0.052 (4)	−0.057 (6)	−0.030 (5)	−0.008 (3)
F2	0.050 (3)	0.138 (9)	0.142 (10)	−0.016 (4)	−0.028 (4)	−0.090 (6)
F3	0.048 (4)	0.051 (3)	0.093 (6)	−0.008 (3)	−0.001 (3)	−0.033 (4)
F1A	0.155 (15)	0.063 (11)	0.029 (9)	−0.048 (13)	0.007 (10)	−0.008 (8)
F2A	0.093 (11)	0.097 (16)	0.099 (17)	0.020 (9)	−0.064 (12)	−0.060 (12)
F3A	0.076 (15)	0.050 (6)	0.059 (12)	−0.018 (7)	−0.027 (12)	0.007 (9)
C8	0.050 (3)	0.066 (3)	0.079 (3)	−0.023 (3)	−0.035 (3)	0.018 (3)
F4	0.047 (4)	0.140 (11)	0.114 (7)	−0.026 (5)	−0.051 (4)	0.014 (6)
F5	0.102 (9)	0.089 (5)	0.159 (13)	−0.050 (6)	−0.093 (9)	0.067 (6)
F6	0.123 (11)	0.122 (8)	0.108 (8)	0.010 (7)	−0.093 (7)	−0.018 (7)
F4A	0.094 (8)	0.144 (12)	0.124 (11)	−0.079 (9)	−0.083 (7)	0.056 (9)
F5A	0.118 (13)	0.065 (4)	0.147 (12)	−0.002 (5)	−0.099 (9)	0.018 (5)
F6A	0.074 (7)	0.155 (11)	0.069 (4)	−0.018 (6)	−0.046 (4)	0.014 (5)
O2	0.0145 (13)	0.0479 (18)	0.0290 (14)	−0.0178 (13)	−0.0016 (11)	−0.0069 (13)
B2	0.016 (2)	0.033 (3)	0.033 (3)	−0.013 (2)	−0.006 (2)	−0.003 (2)
O3	0.0151 (13)	0.059 (2)	0.0305 (15)	−0.0159 (13)	−0.0032 (12)	−0.0099 (13)
C9	0.022 (2)	0.052 (3)	0.031 (2)	−0.018 (2)	−0.0067 (19)	−0.009 (2)
C10	0.025 (2)	0.065 (3)	0.041 (3)	−0.008 (2)	−0.010 (2)	−0.008 (2)
C11	0.043 (3)	0.067 (4)	0.038 (3)	−0.012 (3)	−0.012 (2)	0.000 (2)
C12	0.047 (3)	0.071 (4)	0.031 (3)	−0.029 (3)	−0.002 (2)	−0.011 (2)
C13	0.037 (3)	0.056 (3)	0.041 (3)	−0.019 (2)	−0.004 (2)	−0.015 (2)
C14	0.036 (3)	0.052 (3)	0.037 (3)	−0.024 (2)	−0.007 (2)	−0.009 (2)
C15	0.084 (4)	0.106 (5)	0.053 (4)	−0.004 (3)	−0.015 (3)	0.007 (3)
F7	0.195 (11)	0.129 (11)	0.179 (14)	−0.076 (10)	−0.096 (10)	0.091 (9)
F8	0.110 (5)	0.136 (8)	0.057 (5)	0.049 (5)	−0.016 (4)	0.030 (5)
F9	0.120 (9)	0.183 (9)	0.034 (4)	0.015 (7)	−0.014 (5)	0.000 (4)
F7A	0.124 (8)	0.100 (12)	0.070 (9)	−0.032 (7)	−0.014 (6)	0.048 (7)
F8A	0.215 (16)	0.097 (8)	0.077 (9)	0.015 (10)	0.022 (12)	0.017 (6)
F9A	0.151 (17)	0.202 (14)	0.100 (14)	−0.032 (15)	−0.086 (12)	0.025 (12)
C16	0.072 (4)	0.059 (3)	0.058 (3)	−0.011 (3)	−0.004 (3)	−0.026 (3)
F10	0.138 (4)	0.121 (3)	0.058 (2)	0.038 (3)	−0.007 (2)	−0.040 (2)
F11	0.096 (3)	0.059 (2)	0.117 (3)	−0.004 (2)	0.013 (2)	−0.013 (2)
F12	0.053 (2)	0.130 (3)	0.145 (4)	0.001 (2)	−0.015 (2)	−0.054 (3)
N1	0.0173 (17)	0.043 (2)	0.0366 (19)	−0.0137 (16)	−0.0045 (15)	−0.0095 (16)
C17	0.021 (2)	0.062 (3)	0.044 (3)	−0.013 (2)	0.004 (2)	−0.025 (2)
C18	0.026 (2)	0.039 (3)	0.056 (3)	−0.013 (2)	−0.005 (2)	−0.007 (2)
B3	0.017 (2)	0.043 (3)	0.033 (3)	−0.009 (2)	−0.003 (2)	−0.004 (2)
O4	0.0193 (15)	0.0514 (19)	0.0353 (16)	−0.0117 (13)	−0.0038 (13)	−0.0040 (14)
C19	0.019 (2)	0.042 (3)	0.032 (2)	−0.0109 (19)	−0.0027 (18)	0.001 (2)
C20	0.024 (2)	0.045 (3)	0.037 (2)	−0.010 (2)	−0.0070 (19)	−0.002 (2)
C21	0.026 (2)	0.044 (3)	0.044 (3)	−0.010 (2)	−0.006 (2)	0.006 (2)
C22	0.028 (2)	0.047 (3)	0.050 (3)	−0.009 (2)	0.008 (2)	−0.008 (2)
C23	0.037 (3)	0.045 (3)	0.045 (3)	−0.010 (2)	0.000 (2)	−0.010 (2)
C24	0.031 (2)	0.042 (3)	0.044 (3)	−0.014 (2)	−0.006 (2)	−0.005 (2)
C25	0.034 (3)	0.063 (3)	0.050 (3)	−0.022 (2)	−0.008 (2)	0.007 (2)
F13	0.058 (2)	0.094 (3)	0.124 (3)	−0.0515 (19)	0.013 (2)	−0.038 (2)
F14	0.0521 (19)	0.122 (3)	0.0647 (19)	−0.0601 (19)	−0.0113 (15)	0.0331 (18)
F15	0.057 (2)	0.101 (3)	0.103 (3)	−0.0419 (18)	−0.047 (2)	0.037 (2)
C26	0.060 (3)	0.065 (3)	0.065 (3)	−0.024 (3)	0.011 (3)	−0.021 (3)
F16	0.082 (5)	0.141 (9)	0.063 (5)	−0.053 (6)	0.037 (4)	−0.055 (5)
F17	0.086 (5)	0.137 (8)	0.122 (8)	−0.026 (5)	−0.014 (4)	−0.091 (6)
F18	0.236 (15)	0.051 (4)	0.089 (5)	−0.025 (7)	−0.012 (8)	−0.025 (3)
F16A	0.065 (5)	0.101 (10)	0.123 (12)	−0.005 (5)	−0.001 (7)	−0.076 (8)
F17A	0.22 (2)	0.101 (9)	0.065 (7)	−0.024 (12)	−0.035 (11)	−0.022 (5)
F18A	0.075 (7)	0.090 (10)	0.119 (11)	−0.044 (7)	0.035 (7)	−0.067 (8)
O5	0.0223 (15)	0.0366 (17)	0.0414 (17)	−0.0109 (13)	−0.0080 (13)	−0.0068 (13)
B4	0.019 (2)	0.033 (3)	0.030 (3)	−0.005 (2)	0.001 (2)	−0.004 (2)
O6	0.0295 (16)	0.0361 (18)	0.0514 (18)	−0.0120 (14)	−0.0176 (14)	−0.0054 (14)
C27	0.020 (2)	0.036 (3)	0.044 (3)	−0.0046 (19)	−0.012 (2)	−0.008 (2)
C28	0.027 (2)	0.039 (3)	0.046 (3)	−0.014 (2)	−0.008 (2)	−0.002 (2)
C29	0.028 (2)	0.044 (3)	0.041 (3)	−0.010 (2)	−0.010 (2)	−0.008 (2)
C30	0.034 (3)	0.052 (3)	0.056 (3)	−0.025 (2)	−0.010 (2)	−0.008 (2)
C31	0.042 (3)	0.047 (3)	0.046 (3)	−0.023 (2)	−0.013 (2)	0.000 (2)
C32	0.036 (3)	0.043 (3)	0.041 (3)	−0.016 (2)	−0.012 (2)	−0.005 (2)
C33	0.048 (3)	0.062 (3)	0.053 (3)	−0.029 (2)	−0.015 (2)	−0.008 (2)
F19	0.155 (10)	0.075 (4)	0.076 (7)	−0.047 (5)	−0.068 (7)	0.015 (4)
F20	0.077 (5)	0.161 (8)	0.036 (4)	0.023 (5)	0.003 (4)	−0.024 (6)
F21	0.095 (5)	0.180 (10)	0.059 (4)	−0.102 (7)	−0.034 (5)	0.013 (7)
F19A	0.122 (11)	0.144 (11)	0.041 (5)	−0.094 (10)	−0.012 (7)	0.008 (7)
F20A	0.169 (14)	0.074 (5)	0.069 (10)	−0.004 (6)	−0.053 (9)	−0.032 (5)
F21A	0.058 (5)	0.153 (13)	0.073 (7)	−0.008 (6)	−0.037 (5)	−0.004 (10)
C34	0.068 (3)	0.070 (4)	0.061 (3)	−0.045 (3)	−0.018 (2)	0.004 (3)
F22	0.124 (10)	0.071 (5)	0.071 (6)	−0.072 (6)	−0.032 (7)	0.014 (4)
F23	0.148 (11)	0.143 (13)	0.056 (6)	−0.111 (9)	−0.049 (8)	0.030 (6)
F24	0.067 (5)	0.109 (8)	0.157 (14)	−0.056 (5)	0.034 (6)	0.015 (8)
F22A	0.172 (15)	0.178 (16)	0.083 (8)	−0.157 (12)	−0.027 (11)	0.017 (9)
F23A	0.102 (7)	0.057 (7)	0.079 (10)	−0.024 (6)	−0.025 (6)	0.030 (6)
F24A	0.082 (8)	0.090 (8)	0.088 (7)	−0.047 (6)	0.023 (6)	0.006 (5)
N2	0.0193 (17)	0.039 (2)	0.0337 (19)	−0.0097 (16)	−0.0048 (15)	−0.0047 (15)
C35	0.027 (2)	0.046 (3)	0.051 (3)	−0.008 (2)	−0.009 (2)	−0.005 (2)
C36	0.025 (2)	0.063 (3)	0.038 (3)	−0.007 (2)	0.000 (2)	−0.004 (2)
B5	0.011 (2)	0.046 (3)	0.036 (3)	−0.015 (2)	−0.004 (2)	−0.003 (2)
O7	0.0196 (14)	0.0418 (18)	0.0399 (16)	−0.0127 (13)	−0.0131 (13)	−0.0016 (13)
C37	0.024 (2)	0.044 (3)	0.045 (3)	−0.015 (2)	−0.017 (2)	−0.005 (2)
C38	0.021 (2)	0.049 (3)	0.044 (3)	−0.012 (2)	−0.014 (2)	−0.007 (2)
C39	0.033 (3)	0.047 (3)	0.056 (3)	−0.018 (2)	−0.022 (2)	0.000 (2)
C40	0.044 (3)	0.040 (3)	0.075 (4)	−0.011 (2)	−0.031 (3)	0.000 (3)
C41	0.033 (3)	0.052 (3)	0.063 (3)	−0.005 (2)	−0.014 (3)	−0.016 (3)
C42	0.026 (2)	0.055 (3)	0.046 (3)	−0.012 (2)	−0.010 (2)	−0.011 (2)
C43	0.043 (3)	0.062 (3)	0.065 (3)	−0.018 (3)	−0.022 (3)	0.013 (3)
F25	0.096 (3)	0.065 (2)	0.092 (3)	−0.0345 (19)	−0.017 (2)	0.0227 (18)
F26	0.093 (3)	0.124 (3)	0.063 (2)	−0.052 (2)	−0.040 (2)	0.017 (2)
F27	0.0473 (18)	0.102 (3)	0.069 (2)	−0.0078 (17)	−0.0035 (16)	0.0245 (18)
C44	0.059 (4)	0.069 (4)	0.081 (4)	0.009 (3)	−0.021 (3)	−0.021 (3)
F28	0.154 (12)	0.127 (9)	0.067 (4)	0.071 (8)	−0.009 (5)	−0.034 (5)
F29	0.045 (4)	0.154 (11)	0.195 (12)	0.030 (6)	−0.045 (6)	−0.085 (9)
F30	0.099 (6)	0.066 (4)	0.145 (9)	0.012 (4)	−0.020 (6)	−0.053 (4)
F28A	0.058 (8)	0.094 (9)	0.121 (13)	0.011 (6)	0.022 (7)	−0.022 (7)
F29A	0.089 (13)	0.100 (14)	0.121 (10)	0.050 (9)	−0.027 (8)	−0.006 (8)
F30A	0.113 (10)	0.124 (15)	0.154 (17)	0.009 (9)	−0.034 (11)	−0.094 (13)
O8	0.0132 (13)	0.0547 (19)	0.0291 (15)	−0.0148 (13)	−0.0029 (12)	−0.0042 (13)
B6	0.017 (2)	0.042 (3)	0.033 (3)	−0.014 (2)	−0.004 (2)	−0.002 (2)
O9	0.0163 (14)	0.069 (2)	0.0304 (16)	−0.0138 (14)	−0.0023 (12)	−0.0108 (14)
C45	0.013 (2)	0.066 (3)	0.037 (3)	−0.016 (2)	−0.0027 (19)	−0.013 (2)
C46	0.025 (2)	0.074 (4)	0.046 (3)	−0.009 (2)	−0.011 (2)	−0.015 (3)
C47	0.025 (2)	0.087 (4)	0.054 (3)	−0.008 (3)	−0.006 (2)	−0.035 (3)
C48	0.038 (3)	0.091 (4)	0.037 (3)	−0.029 (3)	0.000 (2)	−0.016 (3)
C49	0.039 (3)	0.075 (4)	0.037 (3)	−0.033 (3)	0.002 (2)	−0.010 (3)
C50	0.030 (2)	0.059 (3)	0.040 (3)	−0.025 (2)	−0.001 (2)	−0.007 (2)
C51	0.065 (4)	0.110 (5)	0.072 (4)	0.007 (4)	−0.020 (3)	−0.039 (3)
F31	0.192 (17)	0.123 (9)	0.084 (6)	0.078 (10)	−0.038 (8)	−0.046 (4)
F32	0.104 (9)	0.106 (7)	0.133 (9)	0.011 (6)	−0.052 (7)	−0.081 (7)
F33	0.040 (4)	0.165 (9)	0.184 (12)	0.008 (5)	0.003 (5)	−0.109 (8)
F31A	0.131 (11)	0.067 (6)	0.155 (12)	0.020 (6)	0.013 (8)	−0.030 (7)
F32A	0.126 (14)	0.156 (12)	0.064 (5)	0.023 (10)	−0.012 (6)	−0.050 (6)
F33A	0.115 (11)	0.179 (15)	0.169 (15)	0.073 (8)	−0.093 (12)	−0.090 (12)
C52	0.085 (4)	0.086 (4)	0.041 (3)	−0.035 (3)	−0.012 (3)	0.002 (3)
F34	0.153 (8)	0.136 (9)	0.072 (6)	−0.052 (6)	0.028 (5)	0.031 (5)
F35	0.227 (12)	0.098 (6)	0.180 (13)	−0.056 (9)	−0.157 (11)	0.026 (7)
F36	0.121 (7)	0.085 (4)	0.048 (4)	−0.007 (5)	−0.027 (4)	0.001 (3)
F34A	0.245 (19)	0.078 (9)	0.144 (12)	−0.068 (12)	−0.084 (15)	0.031 (8)
F35A	0.116 (11)	0.169 (14)	0.023 (5)	0.015 (11)	−0.010 (6)	−0.003 (7)
F36A	0.061 (5)	0.171 (16)	0.089 (10)	−0.005 (7)	−0.026 (6)	0.055 (9)
N3	0.0170 (17)	0.049 (2)	0.037 (2)	−0.0175 (16)	−0.0083 (15)	−0.0014 (16)
C53	0.037 (3)	0.050 (3)	0.063 (3)	−0.019 (2)	−0.028 (2)	0.002 (2)
C54	0.032 (3)	0.074 (4)	0.035 (3)	−0.022 (2)	−0.012 (2)	0.006 (2)
C55	0.150 (8)	0.140 (7)	0.102 (6)	−0.093 (6)	−0.039 (6)	0.031 (5)
C56	0.126 (7)	0.129 (6)	0.138 (6)	−0.071 (6)	−0.050 (6)	0.005 (5)
O10	0.118 (4)	0.122 (4)	0.105 (3)	−0.076 (3)	−0.064 (3)	0.039 (3)
C57	0.133 (14)	0.132 (12)	0.126 (7)	−0.004 (10)	−0.077 (10)	−0.015 (7)
C58	0.15 (2)	0.196 (17)	0.106 (12)	−0.027 (16)	−0.068 (15)	0.046 (13)
C57A	0.077 (10)	0.192 (13)	0.113 (9)	−0.047 (10)	−0.054 (7)	0.005 (9)
C58A	0.098 (13)	0.151 (18)	0.113 (7)	−0.074 (12)	−0.049 (9)	0.064 (13)

Geometric parameters (Å, º)

B1—O1	1.507 (5)	C33—F20	1.284 (7)
B1—O2	1.459 (5)	C33—F21	1.315 (7)
B1—B2^i	1.737 (6)	C33—F19A	1.323 (7)
B1—N1	1.592 (6)	C33—F20A	1.312 (8)
O1—C1	1.368 (5)	C33—F21A	1.310 (8)
C1—C2	1.387 (6)	C34—F22	1.325 (7)
C1—C6	1.384 (6)	C34—F23	1.309 (8)
C2—H2A	0.950	C34—F24	1.315 (8)
C2—C3	1.383 (6)	C34—F22A	1.311 (8)
C3—C4	1.379 (6)	C34—F23A	1.308 (8)
C3—C7	1.495 (7)	C34—F24A	1.324 (8)
C4—H4	0.950	N2—H2	0.930
C4—C5	1.394 (7)	N2—C35	1.483 (5)
C5—C6	1.380 (6)	N2—C36	1.493 (5)
C5—C8	1.487 (7)	C35—H35A	0.980
C6—H6	0.950	C35—H35B	0.980
C7—F1	1.328 (7)	C35—H35C	0.980
C7—F2	1.316 (6)	C36—H36A	0.980
C7—F3	1.329 (6)	C36—H36B	0.980
C7—F1A	1.335 (9)	C36—H36C	0.980
C7—F2A	1.305 (9)	B5—O7	1.503 (6)
C7—F3A	1.328 (9)	B5—O8	1.470 (5)
C8—F4	1.349 (7)	B5—B6^iii	1.724 (7)
C8—F5	1.303 (8)	B5—N3	1.601 (6)
C8—F6	1.313 (7)	O7—C37	1.360 (5)
C8—F4A	1.324 (7)	C37—C38	1.387 (6)
C8—F5A	1.300 (8)	C37—C42	1.390 (6)
C8—F6A	1.339 (8)	C38—H38	0.950
B2—O2	1.356 (5)	C38—C39	1.377 (6)
B2—B1^i	1.737 (6)	C39—C40	1.376 (7)
B2—O3	1.390 (5)	C39—C43	1.503 (7)
O3—C9	1.388 (5)	C40—H40	0.950
C9—C10	1.373 (6)	C40—C41	1.387 (7)
C9—C14	1.375 (6)	C41—C42	1.383 (7)
C10—H10	0.950	C41—C44	1.501 (7)
C10—C11	1.395 (6)	C42—H42	0.950
C11—C12	1.370 (7)	C43—F25	1.321 (5)
C11—C15	1.475 (8)	C43—F26	1.326 (5)
C12—H12	0.950	C43—F27	1.321 (5)
C12—C13	1.384 (7)	C44—F28	1.297 (7)
C13—C14	1.388 (6)	C44—F29	1.279 (7)
C13—C16	1.499 (7)	C44—F30	1.336 (7)
C14—H14	0.950	C44—F28A	1.348 (8)
C15—F7	1.323 (8)	C44—F29A	1.282 (8)
C15—F8	1.319 (7)	C44—F30A	1.313 (8)
C15—F9	1.319 (8)	B6—O8	1.343 (5)
C15—F7A	1.343 (8)	B6—B5^iii	1.724 (7)
C15—F8A	1.294 (9)	B6—O9	1.409 (5)
C15—F9A	1.328 (8)	O9—C45	1.384 (5)
C16—F10	1.279 (5)	C45—C46	1.371 (7)
C16—F11	1.298 (5)	C45—C50	1.390 (6)
C16—F12	1.363 (6)	C46—H46	0.950
N1—H1	0.930	C46—C47	1.383 (7)
N1—C17	1.497 (5)	C47—C48	1.378 (7)
N1—C18	1.486 (5)	C47—C51	1.473 (8)
C17—H17A	0.980	C48—H48	0.950
C17—H17B	0.980	C48—C49	1.371 (7)
C17—H17C	0.980	C49—C50	1.386 (6)
C18—H18A	0.980	C49—C52	1.493 (8)
C18—H18B	0.980	C50—H50	0.950
C18—H18C	0.980	C51—F31	1.302 (7)
B3—O4	1.483 (6)	C51—F32	1.279 (7)
B3—O5	1.474 (6)	C51—F33	1.362 (7)
B3—B4^ii	1.741 (7)	C51—F31A	1.360 (8)
B3—N2	1.616 (5)	C51—F32A	1.282 (8)
O4—C19	1.353 (5)	C51—F33A	1.310 (8)
C19—C20	1.390 (6)	C52—F34	1.336 (9)
C19—C24	1.376 (6)	C52—F35	1.310 (10)
C20—H20	0.950	C52—F36	1.318 (9)
C20—C21	1.391 (6)	C52—F34A	1.291 (12)
C21—C22	1.372 (7)	C52—F35A	1.274 (11)
C21—C25	1.497 (7)	C52—F36A	1.319 (12)
C22—H22	0.950	N3—H3	0.930
C22—C23	1.392 (7)	N3—C53	1.472 (6)
C23—C24	1.404 (6)	N3—C54	1.500 (5)
C23—C26	1.463 (7)	C53—H53A	0.980
C24—H24	0.950	C53—H53B	0.980
C25—F13	1.320 (5)	C53—H53C	0.980
C25—F14	1.324 (5)	C54—H54A	0.980
C25—F15	1.313 (5)	C54—H54B	0.980
C26—F16	1.319 (6)	C54—H54C	0.980
C26—F17	1.329 (7)	C55—H55A	0.980
C26—F18	1.294 (7)	C55—H55B	0.980
C26—F16A	1.368 (7)	C55—H55C	0.980
C26—F17A	1.281 (8)	C55—C56	1.398 (10)
C26—F18A	1.319 (8)	C56—H56A	0.990
B4—O5	1.343 (5)	C56—H56B	0.990
B4—B3^ii	1.741 (7)	C56—O10	1.398 (9)
B4—O6	1.404 (6)	O10—C57	1.452 (15)
O6—C27	1.379 (5)	O10—C57A	1.448 (14)
C27—C28	1.384 (6)	C57—H57A	0.990
C27—C32	1.383 (6)	C57—H57B	0.990
C28—H28	0.950	C57—C58	1.384 (18)
C28—C29	1.379 (6)	C58—H58A	0.980
C29—C30	1.386 (6)	C58—H58B	0.980
C29—C33	1.495 (6)	C58—H58C	0.980
C30—H30	0.950	C57A—H57C	0.990
C30—C31	1.377 (6)	C57A—H57D	0.990
C31—C32	1.376 (6)	C57A—C58A	1.387 (18)
C31—C34	1.505 (7)	C58A—H58D	0.980
C32—H32	0.950	C58A—H58E	0.980
C33—F19	1.328 (6)	C58A—H58F	0.980
O1—B1—O2	109.7 (3)	F19—C33—F21	103.5 (7)
O1—B1—B2^i	113.1 (3)	F20—C33—F21	107.4 (8)
O1—B1—N1	100.8 (3)	F19A—C33—F20A	104.5 (8)
O2—B1—B2^i	112.9 (3)	F19A—C33—F21A	105.1 (9)
O2—B1—N1	106.6 (3)	F20A—C33—F21A	103.7 (9)
B2^i—B1—N1	113.0 (3)	C31—C34—F22	109.9 (9)
B1—O1—C1	117.0 (3)	C31—C34—F23	114.0 (10)
O1—C1—C2	119.4 (4)	C31—C34—F24	112.7 (11)
O1—C1—C6	120.9 (4)	C31—C34—F22A	114.7 (12)
C2—C1—C6	119.6 (4)	C31—C34—F23A	111.8 (11)
C1—C2—H2A	120.0	C31—C34—F24A	110.2 (12)
C1—C2—C3	119.9 (4)	F22—C34—F23	105.8 (8)
H2A—C2—C3	120.0	F22—C34—F24	106.4 (9)
C2—C3—C4	121.0 (4)	F23—C34—F24	107.5 (10)
C2—C3—C7	118.2 (4)	F22A—C34—F23A	108.9 (11)
C4—C3—C7	120.7 (4)	F22A—C34—F24A	106.4 (10)
C3—C4—H4	120.7	F23A—C34—F24A	104.3 (10)
C3—C4—C5	118.6 (4)	B3—N2—H2	106.7
H4—C4—C5	120.7	B3—N2—C35	113.5 (3)
C4—C5—C6	120.8 (4)	B3—N2—C36	111.7 (3)
C4—C5—C8	118.7 (4)	H2—N2—C35	106.7
C6—C5—C8	120.4 (5)	H2—N2—C36	106.7
C1—C6—C5	120.0 (4)	C35—N2—C36	111.0 (3)
C1—C6—H6	120.0	N2—C35—H35A	109.5
C5—C6—H6	120.0	N2—C35—H35B	109.5
C3—C7—F1	114.2 (10)	N2—C35—H35C	109.5
C3—C7—F2	110.3 (8)	H35A—C35—H35B	109.5
C3—C7—F3	112.4 (7)	H35A—C35—H35C	109.5
C3—C7—F1A	105 (2)	H35B—C35—H35C	109.5
C3—C7—F2A	117.4 (19)	N2—C36—H36A	109.5
C3—C7—F3A	117.5 (16)	N2—C36—H36B	109.5
F1—C7—F2	106.8 (7)	N2—C36—H36C	109.5
F1—C7—F3	106.9 (7)	H36A—C36—H36B	109.5
F2—C7—F3	105.7 (7)	H36A—C36—H36C	109.5
F1A—C7—F2A	105.0 (13)	H36B—C36—H36C	109.5
F1A—C7—F3A	104.4 (13)	O7—B5—O8	108.3 (3)
F2A—C7—F3A	106.0 (13)	O7—B5—B6^iii	113.5 (3)
C5—C8—F4	110.2 (7)	O7—B5—N3	101.3 (3)
C5—C8—F5	113.2 (10)	O8—B5—B6^iii	112.8 (3)
C5—C8—F6	116.3 (7)	O8—B5—N3	106.7 (3)
C5—C8—F4A	113.3 (7)	B6^iii—B5—N3	113.4 (4)
C5—C8—F5A	116.2 (11)	B5—O7—C37	117.8 (3)
C5—C8—F6A	109.7 (7)	O7—C37—C38	120.1 (4)
F4—C8—F5	103.6 (8)	O7—C37—C42	120.2 (4)
F4—C8—F6	104.1 (8)	C38—C37—C42	119.7 (4)
F5—C8—F6	108.3 (10)	C37—C38—H38	120.0
F4A—C8—F5A	108.4 (9)	C37—C38—C39	119.9 (4)
F4A—C8—F6A	103.7 (8)	H38—C38—C39	120.0
F5A—C8—F6A	104.4 (9)	C38—C39—C40	121.1 (4)
B1—O2—B2	124.3 (3)	C38—C39—C43	119.5 (4)
B1^i—B2—O2	122.8 (4)	C40—C39—C43	119.3 (4)
B1^i—B2—O3	120.5 (3)	C39—C40—H40	120.5
O2—B2—O3	116.7 (3)	C39—C40—C41	119.0 (5)
B2—O3—C9	120.2 (3)	H40—C40—C41	120.5
O3—C9—C10	119.0 (4)	C40—C41—C42	120.7 (4)
O3—C9—C14	120.5 (4)	C40—C41—C44	118.9 (5)
C10—C9—C14	120.4 (4)	C42—C41—C44	120.3 (5)
C9—C10—H10	120.4	C37—C42—C41	119.6 (4)
C9—C10—C11	119.2 (4)	C37—C42—H42	120.2
H10—C10—C11	120.4	C41—C42—H42	120.2
C10—C11—C12	120.6 (5)	C39—C43—F25	113.0 (4)
C10—C11—C15	120.2 (5)	C39—C43—F26	111.4 (4)
C12—C11—C15	119.2 (4)	C39—C43—F27	113.1 (4)
C11—C12—H12	120.0	F25—C43—F26	105.7 (4)
C11—C12—C13	119.9 (4)	F25—C43—F27	107.4 (4)
H12—C12—C13	120.0	F26—C43—F27	105.7 (4)
C12—C13—C14	119.6 (4)	C41—C44—F28	112.7 (6)
C12—C13—C16	120.9 (4)	C41—C44—F29	110.8 (7)
C14—C13—C16	119.4 (5)	C41—C44—F30	111.5 (6)
C9—C14—C13	120.2 (4)	C41—C44—F28A	110.4 (8)
C9—C14—H14	119.9	C41—C44—F29A	116.3 (10)
C13—C14—H14	119.9	C41—C44—F30A	115.2 (8)
C11—C15—F7	113.0 (7)	F28—C44—F29	110.9 (8)
C11—C15—F8	111.4 (7)	F28—C44—F30	106.1 (7)
C11—C15—F9	114.0 (10)	F29—C44—F30	104.5 (7)
C11—C15—F7A	110.9 (9)	F28A—C44—F29A	102.6 (9)
C11—C15—F8A	119.7 (11)	F28A—C44—F30A	103.1 (9)
C11—C15—F9A	109.6 (13)	F29A—C44—F30A	107.7 (10)
F7—C15—F8	103.9 (9)	B5—O8—B6	121.6 (3)
F7—C15—F9	108.7 (9)	B5^iii—B6—O8	124.4 (4)
F8—C15—F9	105.1 (8)	B5^iii—B6—O9	118.4 (4)
F7A—C15—F8A	104.7 (10)	O8—B6—O9	117.2 (4)
F7A—C15—F9A	102.4 (10)	B6—O9—C45	123.6 (3)
F8A—C15—F9A	108.0 (12)	O9—C45—C46	119.2 (4)
C13—C16—F10	114.4 (5)	O9—C45—C50	120.9 (4)
C13—C16—F11	113.9 (4)	C46—C45—C50	119.9 (4)
C13—C16—F12	112.2 (4)	C45—C46—H46	120.0
F10—C16—F11	111.3 (5)	C45—C46—C47	120.1 (5)
F10—C16—F12	101.9 (5)	H46—C46—C47	120.0
F11—C16—F12	101.8 (5)	C46—C47—C48	120.3 (5)
B1—N1—H1	106.5	C46—C47—C51	120.4 (5)
B1—N1—C17	113.2 (3)	C48—C47—C51	119.2 (5)
B1—N1—C18	113.5 (3)	C47—C48—H48	120.2
H1—N1—C17	106.5	C47—C48—C49	119.6 (5)
H1—N1—C18	106.5	H48—C48—C49	120.2
C17—N1—C18	110.1 (3)	C48—C49—C50	120.5 (5)
N1—C17—H17A	109.5	C48—C49—C52	120.2 (5)
N1—C17—H17B	109.5	C50—C49—C52	119.2 (5)
N1—C17—H17C	109.5	C45—C50—C49	119.5 (5)
H17A—C17—H17B	109.5	C45—C50—H50	120.3
H17A—C17—H17C	109.5	C49—C50—H50	120.3
H17B—C17—H17C	109.5	C47—C51—F31	116.8 (7)
N1—C18—H18A	109.5	C47—C51—F32	113.2 (7)
N1—C18—H18B	109.5	C47—C51—F33	109.2 (6)
N1—C18—H18C	109.5	C47—C51—F31A	108.6 (7)
H18A—C18—H18B	109.5	C47—C51—F32A	120.1 (9)
H18A—C18—H18C	109.5	C47—C51—F33A	115.2 (8)
H18B—C18—H18C	109.5	F31—C51—F32	110.9 (9)
O4—B3—O5	107.8 (4)	F31—C51—F33	104.7 (8)
O4—B3—B4^ii	117.5 (3)	F32—C51—F33	100.3 (7)
O4—B3—N2	99.4 (3)	F31A—C51—F32A	102.0 (10)
O5—B3—B4^ii	111.4 (3)	F31A—C51—F33A	100.7 (9)
O5—B3—N2	105.2 (3)	F32A—C51—F33A	107.7 (9)
B4^ii—B3—N2	114.4 (3)	C49—C52—F34	113.1 (8)
B3—O4—C19	122.7 (3)	C49—C52—F35	113.6 (7)
O4—C19—C20	121.8 (4)	C49—C52—F36	117.7 (6)
O4—C19—C24	118.1 (4)	C49—C52—F34A	105.8 (10)
C20—C19—C24	120.1 (4)	C49—C52—F35A	112.6 (9)
C19—C20—H20	120.3	C49—C52—F36A	109.6 (8)
C19—C20—C21	119.5 (4)	F34—C52—F35	103.2 (9)
H20—C20—C21	120.3	F34—C52—F36	103.7 (8)
C20—C21—C22	121.4 (4)	F35—C52—F36	104.1 (8)
C20—C21—C25	120.4 (4)	F34A—C52—F35A	112.7 (12)
C22—C21—C25	118.2 (4)	F34A—C52—F36A	113.5 (14)
C21—C22—H22	120.5	F35A—C52—F36A	102.8 (11)
C21—C22—C23	119.0 (4)	B5—N3—H3	106.4
H22—C22—C23	120.5	B5—N3—C53	112.9 (3)
C22—C23—C24	120.2 (4)	B5—N3—C54	113.2 (3)
C22—C23—C26	120.0 (4)	H3—N3—C53	106.4
C24—C23—C26	119.7 (5)	H3—N3—C54	106.4
C19—C24—C23	119.8 (4)	C53—N3—C54	110.9 (3)
C19—C24—H24	120.1	N3—C53—H53A	109.5
C23—C24—H24	120.1	N3—C53—H53B	109.5
C21—C25—F13	113.2 (4)	N3—C53—H53C	109.5
C21—C25—F14	111.6 (4)	H53A—C53—H53B	109.5
C21—C25—F15	112.6 (4)	H53A—C53—H53C	109.5
F13—C25—F14	105.9 (4)	H53B—C53—H53C	109.5
F13—C25—F15	107.7 (4)	N3—C54—H54A	109.5
F14—C25—F15	105.3 (4)	N3—C54—H54B	109.5
C23—C26—F16	116.0 (6)	N3—C54—H54C	109.5
C23—C26—F17	111.2 (5)	H54A—C54—H54B	109.5
C23—C26—F18	112.4 (6)	H54A—C54—H54C	109.5
C23—C26—F16A	109.8 (6)	H54B—C54—H54C	109.5
C23—C26—F17A	114.8 (8)	H55A—C55—H55B	109.5
C23—C26—F18A	118.8 (7)	H55A—C55—H55C	109.5
F16—C26—F17	101.0 (6)	H55A—C55—C56	109.5
F16—C26—F18	109.0 (7)	H55B—C55—H55C	109.5
F17—C26—F18	106.3 (8)	H55B—C55—C56	109.5
F16A—C26—F17A	105.0 (9)	H55C—C55—C56	109.5
F16A—C26—F18A	101.3 (8)	C55—C56—H56A	109.5
F17A—C26—F18A	105.5 (10)	C55—C56—H56B	109.5
B3—O5—B4	124.4 (4)	C55—C56—O10	110.5 (7)
B3^ii—B4—O5	123.8 (4)	H56A—C56—H56B	108.1
B3^ii—B4—O6	119.4 (4)	H56A—C56—O10	109.5
O5—B4—O6	116.7 (4)	H56B—C56—O10	109.5
B4—O6—C27	123.7 (3)	C56—O10—C57	95.0 (10)
O6—C27—C28	122.4 (4)	C56—O10—C57A	110.6 (12)
O6—C27—C32	118.3 (4)	O10—C57—H57A	110.1
C28—C27—C32	119.3 (4)	O10—C57—H57B	110.1
C27—C28—H28	120.2	O10—C57—C58	108.2 (17)
C27—C28—C29	119.6 (4)	H57A—C57—H57B	108.4
H28—C28—C29	120.2	H57A—C57—C58	110.1
C28—C29—C30	121.2 (4)	H57B—C57—C58	110.1
C28—C29—C33	119.6 (4)	C57—C58—H58A	109.5
C30—C29—C33	119.2 (4)	C57—C58—H58B	109.5
C29—C30—H30	120.7	C57—C58—H58C	109.5
C29—C30—C31	118.7 (4)	H58A—C58—H58B	109.5
H30—C30—C31	120.7	H58A—C58—H58C	109.5
C30—C31—C32	120.6 (4)	H58B—C58—H58C	109.5
C30—C31—C34	120.0 (4)	O10—C57A—H57C	110.2
C32—C31—C34	119.4 (4)	O10—C57A—H57D	110.2
C27—C32—C31	120.6 (4)	O10—C57A—C58A	107.6 (15)
C27—C32—H32	119.7	H57C—C57A—H57D	108.5
C31—C32—H32	119.7	H57C—C57A—C58A	110.2
C29—C33—F19	111.4 (5)	H57D—C57A—C58A	110.2
C29—C33—F20	114.4 (6)	C57A—C58A—H58D	109.5
C29—C33—F21	112.2 (6)	C57A—C58A—H58E	109.5
C29—C33—F19A	116.0 (7)	C57A—C58A—H58F	109.5
C29—C33—F20A	112.0 (8)	H58D—C58A—H58E	109.5
C29—C33—F21A	114.4 (9)	H58D—C58A—H58F	109.5
F19—C33—F20	107.2 (6)	H58E—C58A—H58F	109.5
O2—B1—O1—C1	66.8 (4)	C27—C28—C29—C30	0.1 (7)
B2^i—B1—O1—C1	−60.2 (4)	C27—C28—C29—C33	179.0 (4)
N1—B1—O1—C1	178.9 (3)	C28—C29—C30—C31	0.0 (7)
B1—O1—C1—C2	98.4 (4)	C33—C29—C30—C31	−178.9 (4)
B1—O1—C1—C6	−82.4 (4)	C29—C30—C31—C32	0.7 (7)
O1—C1—C2—C3	177.9 (3)	C29—C30—C31—C34	−178.6 (4)
C6—C1—C2—C3	−1.3 (6)	C30—C31—C32—C27	−1.5 (7)
C1—C2—C3—C4	1.8 (6)	C34—C31—C32—C27	177.8 (4)
C1—C2—C3—C7	−177.6 (4)	O6—C27—C32—C31	178.9 (4)
C2—C3—C4—C5	−1.0 (6)	C28—C27—C32—C31	1.6 (6)
C7—C3—C4—C5	178.4 (4)	C28—C29—C33—F19	37.8 (10)
C3—C4—C5—C6	−0.2 (6)	C28—C29—C33—F20	−83.9 (11)
C3—C4—C5—C8	178.8 (4)	C28—C29—C33—F21	153.4 (10)
C4—C5—C6—C1	0.6 (6)	C28—C29—C33—F19A	−6.4 (14)
C8—C5—C6—C1	−178.3 (4)	C28—C29—C33—F20A	−126.2 (13)
O1—C1—C6—C5	−179.1 (4)	C28—C29—C33—F21A	116.2 (12)
C2—C1—C6—C5	0.1 (6)	C30—C29—C33—F19	−143.2 (9)
C2—C3—C7—F1	−56.3 (12)	C30—C29—C33—F20	95.1 (11)
C2—C3—C7—F2	64.0 (11)	C30—C29—C33—F21	−27.6 (11)
C2—C3—C7—F3	−178.4 (8)	C30—C29—C33—F19A	172.6 (13)
C2—C3—C7—F1A	−76 (2)	C30—C29—C33—F20A	52.8 (14)
C2—C3—C7—F2A	41 (3)	C30—C29—C33—F21A	−64.9 (13)
C2—C3—C7—F3A	169 (2)	C30—C31—C34—F22	−32.8 (11)
C4—C3—C7—F1	124.2 (11)	C30—C31—C34—F23	−151.4 (12)
C4—C3—C7—F2	−115.5 (11)	C30—C31—C34—F24	85.7 (15)
C4—C3—C7—F3	2.2 (10)	C30—C31—C34—F22A	−5.0 (17)
C4—C3—C7—F1A	105 (2)	C30—C31—C34—F23A	−129.5 (12)
C4—C3—C7—F2A	−139 (3)	C30—C31—C34—F24A	115.0 (14)
C4—C3—C7—F3A	−11 (2)	C32—C31—C34—F22	147.9 (10)
C4—C5—C8—F4	−65.0 (13)	C32—C31—C34—F23	29.3 (13)
C4—C5—C8—F5	50.6 (13)	C32—C31—C34—F24	−93.6 (15)
C4—C5—C8—F6	176.9 (15)	C32—C31—C34—F22A	175.8 (16)
C4—C5—C8—F4A	−105.6 (16)	C32—C31—C34—F23A	51.2 (13)
C4—C5—C8—F5A	20.9 (14)	C32—C31—C34—F24A	−64.2 (14)
C4—C5—C8—F6A	139.0 (12)	O4—B3—N2—C35	56.1 (4)
C6—C5—C8—F4	114.0 (12)	O4—B3—N2—C36	−177.6 (3)
C6—C5—C8—F5	−130.5 (13)	O5—B3—N2—C35	167.5 (3)
C6—C5—C8—F6	−4.1 (15)	O5—B3—N2—C36	−66.2 (4)
C6—C5—C8—F4A	73.4 (16)	B4^ii—B3—N2—C35	−70.0 (4)
C6—C5—C8—F5A	−160.1 (13)	B4^ii—B3—N2—C36	56.4 (5)
C6—C5—C8—F6A	−42.0 (13)	O8—B5—O7—C37	67.3 (4)
O1—B1—O2—B2	−125.0 (4)	B6^iii—B5—O7—C37	−58.8 (4)
B2^i—B1—O2—B2	2.1 (6)	N3—B5—O7—C37	179.3 (3)
N1—B1—O2—B2	126.7 (4)	B5—O7—C37—C38	85.8 (5)
B1—O2—B2—B1^i	−2.3 (7)	B5—O7—C37—C42	−97.2 (5)
B1—O2—B2—O3	177.4 (4)	O7—C37—C38—C39	177.3 (4)
B1^i—B2—O3—C9	−175.9 (4)	C42—C37—C38—C39	0.3 (6)
O2—B2—O3—C9	4.4 (6)	C37—C38—C39—C40	−0.7 (7)
B2—O3—C9—C10	−117.9 (4)	C37—C38—C39—C43	175.7 (4)
B2—O3—C9—C14	64.6 (5)	C38—C39—C40—C41	1.1 (7)
O3—C9—C10—C11	−179.2 (4)	C43—C39—C40—C41	−175.3 (4)
C14—C9—C10—C11	−1.7 (7)	C39—C40—C41—C42	−1.1 (7)
C9—C10—C11—C12	−0.3 (8)	C39—C40—C41—C44	179.4 (5)
C9—C10—C11—C15	−178.6 (5)	C40—C41—C42—C37	0.7 (7)
C10—C11—C12—C13	0.8 (8)	C44—C41—C42—C37	−179.8 (4)
C15—C11—C12—C13	179.1 (5)	O7—C37—C42—C41	−177.2 (4)
C11—C12—C13—C14	0.8 (7)	C38—C37—C42—C41	−0.3 (6)
C11—C12—C13—C16	−175.1 (5)	C38—C39—C43—F25	151.1 (4)
O3—C9—C14—C13	−179.2 (4)	C38—C39—C43—F26	−90.1 (5)
C10—C9—C14—C13	3.3 (7)	C38—C39—C43—F27	28.8 (6)
C12—C13—C14—C9	−2.9 (7)	C40—C39—C43—F25	−32.4 (6)
C16—C13—C14—C9	173.1 (4)	C40—C39—C43—F26	86.4 (6)
C10—C11—C15—F7	91.5 (14)	C40—C39—C43—F27	−154.8 (5)
C10—C11—C15—F8	−25.0 (12)	C40—C41—C44—F28	159.5 (11)
C10—C11—C15—F9	−143.7 (9)	C40—C41—C44—F29	−75.5 (10)
C10—C11—C15—F7A	133.8 (13)	C40—C41—C44—F30	40.4 (9)
C10—C11—C15—F8A	12 (2)	C40—C41—C44—F28A	−146.6 (12)
C10—C11—C15—F9A	−113.8 (16)	C40—C41—C44—F29A	−30.3 (15)
C12—C11—C15—F7	−86.8 (14)	C40—C41—C44—F30A	97.1 (15)
C12—C11—C15—F8	156.6 (11)	C42—C41—C44—F28	−20.0 (12)
C12—C11—C15—F9	37.9 (11)	C42—C41—C44—F29	105.0 (10)
C12—C11—C15—F7A	−44.5 (14)	C42—C41—C44—F30	−139.1 (8)
C12—C11—C15—F8A	−166.6 (19)	C42—C41—C44—F28A	33.8 (13)
C12—C11—C15—F9A	67.8 (16)	C42—C41—C44—F29A	150.2 (14)
C12—C13—C16—F10	−18.6 (8)	C42—C41—C44—F30A	−82.4 (15)
C12—C13—C16—F11	−148.2 (5)	O7—B5—O8—B6	−114.5 (4)
C12—C13—C16—F12	96.8 (6)	B6^iii—B5—O8—B6	12.0 (6)
C14—C13—C16—F10	165.5 (5)	N3—B5—O8—B6	137.2 (4)
C14—C13—C16—F11	35.9 (7)	B5—O8—B6—B5^iii	−13.4 (7)
C14—C13—C16—F12	−79.1 (6)	B5—O8—B6—O9	168.8 (4)
O1—B1—N1—C17	−70.3 (4)	B5^iii—B6—O9—C45	−177.0 (4)
O1—B1—N1—C18	163.3 (3)	O8—B6—O9—C45	0.9 (6)
O2—B1—N1—C17	44.2 (4)	B6—O9—C45—C46	−128.1 (5)
O2—B1—N1—C18	−82.2 (4)	B6—O9—C45—C50	54.3 (6)
B2^i—B1—N1—C17	168.8 (3)	O9—C45—C46—C47	−178.2 (4)
B2^i—B1—N1—C18	42.4 (5)	C50—C45—C46—C47	−0.6 (7)
O5—B3—O4—C19	74.8 (5)	C45—C46—C47—C48	0.2 (8)
B4^ii—B3—O4—C19	−51.9 (5)	C45—C46—C47—C51	179.1 (5)
N2—B3—O4—C19	−175.8 (3)	C46—C47—C48—C49	−0.1 (8)
B3—O4—C19—C20	61.6 (5)	C51—C47—C48—C49	−179.0 (5)
B3—O4—C19—C24	−121.6 (4)	C47—C48—C49—C50	0.5 (7)
O4—C19—C20—C21	178.0 (4)	C47—C48—C49—C52	−176.2 (5)
C24—C19—C20—C21	1.4 (6)	C48—C49—C50—C45	−0.9 (7)
C19—C20—C21—C22	−1.1 (7)	C52—C49—C50—C45	175.9 (5)
C19—C20—C21—C25	176.5 (4)	O9—C45—C50—C49	178.5 (4)
C20—C21—C22—C23	−0.1 (7)	C46—C45—C50—C49	0.9 (7)
C25—C21—C22—C23	−177.7 (4)	C46—C47—C51—F31	7.3 (13)
C21—C22—C23—C24	1.0 (7)	C46—C47—C51—F32	138.0 (10)
C21—C22—C23—C26	179.5 (5)	C46—C47—C51—F33	−111.2 (9)
O4—C19—C24—C23	−177.2 (4)	C46—C47—C51—F31A	61.6 (12)
C20—C19—C24—C23	−0.5 (7)	C46—C47—C51—F32A	178.3 (12)
C22—C23—C24—C19	−0.7 (7)	C46—C47—C51—F33A	−50.4 (14)
C26—C23—C24—C19	−179.2 (4)	C48—C47—C51—F31	−173.8 (12)
C20—C21—C25—F13	18.1 (6)	C48—C47—C51—F32	−43.1 (11)
C20—C21—C25—F14	137.3 (4)	C48—C47—C51—F33	67.7 (10)
C20—C21—C25—F15	−104.4 (5)	C48—C47—C51—F31A	−119.5 (12)
C22—C21—C25—F13	−164.3 (4)	C48—C47—C51—F32A	−2.8 (14)
C22—C21—C25—F14	−45.0 (6)	C48—C47—C51—F33A	128.5 (13)
C22—C21—C25—F15	73.2 (6)	C48—C49—C52—F34	−53.3 (12)
C22—C23—C26—F16	13.2 (9)	C48—C49—C52—F35	63.9 (12)
C22—C23—C26—F17	127.8 (7)	C48—C49—C52—F36	−174.2 (8)
C22—C23—C26—F18	−113.2 (9)	C48—C49—C52—F34A	−128.4 (16)
C22—C23—C26—F16A	−48.2 (10)	C48—C49—C52—F35A	−4.9 (16)
C22—C23—C26—F17A	69.7 (13)	C48—C49—C52—F36A	108.8 (14)
C22—C23—C26—F18A	−164.1 (11)	C50—C49—C52—F34	129.9 (10)
C24—C23—C26—F16	−168.3 (7)	C50—C49—C52—F35	−112.9 (11)
C24—C23—C26—F17	−53.7 (8)	C50—C49—C52—F36	9.1 (10)
C24—C23—C26—F18	65.3 (10)	C50—C49—C52—F34A	54.8 (16)
C24—C23—C26—F16A	130.3 (9)	C50—C49—C52—F35A	178.3 (15)
C24—C23—C26—F17A	−111.8 (13)	C50—C49—C52—F36A	−68.0 (14)
C24—C23—C26—F18A	14.4 (12)	O7—B5—N3—C53	166.1 (3)
O4—B3—O5—B4	−122.8 (4)	O7—B5—N3—C54	−66.9 (4)
B4^ii—B3—O5—B4	7.4 (6)	O8—B5—N3—C53	−80.7 (4)
N2—B3—O5—B4	131.9 (4)	O8—B5—N3—C54	46.4 (5)
B3—O5—B4—B3^ii	−8.4 (6)	B6^iii—B5—N3—C53	44.2 (4)
B3—O5—B4—O6	173.8 (3)	B6^iii—B5—N3—C54	171.2 (3)
B3^ii—B4—O6—C27	−176.8 (3)	C55—C56—O10—C57	−159.1 (13)
O5—B4—O6—C27	1.1 (6)	C55—C56—O10—C57A	168.7 (11)
B4—O6—C27—C28	−56.9 (5)	C56—O10—C57—C58	−162 (2)
B4—O6—C27—C32	125.8 (4)	C57A—O10—C57—C58	−43 (2)
O6—C27—C28—C29	−178.1 (4)	C56—O10—C57A—C58A	108 (2)
C32—C27—C28—C29	−0.8 (6)	C57—O10—C57A—C58A	39.5 (19)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O7	0.93	1.96	2.833 (4)	155
N2—H2···O10	0.93	2.06	2.961 (6)	163
N3—H3···O1	0.93	2.10	2.988 (4)	160