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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S010827010703569X/sf3048sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010827010703569X/sf3048Isup2.hkl
Contains datablock I

CCDC reference: 665528

Comment top

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.

Experimental top

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.

Refinement top

H atoms were positioned geometrically, with C—H = 0.95–0.99 Å and N—H = 0.93 Å, and refined as riding, with Uiso(H) = 1.2Ueq(C,N) [1.5Ueq(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 top

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 top
[Figure 1] 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.
[Figure 2] 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 top
Crystal data top
C36H26B4F24N2O6·0.667C4H10OZ = 3
Mr = 1131.24F(000) = 1704
Triclinic, P1Dx = 1.574 Mg m3
a = 14.8006 (10) ÅMo Kα radiation, λ = 0.71073 Å
b = 15.1969 (10) ÅCell parameters from 9897 reflections
c = 18.1644 (12) Åθ = 2.3–28.8°
α = 79.708 (2)°µ = 0.17 mm1
β = 67.589 (2)°T = 160 K
γ = 71.879 (2)°Block, colourless
V = 3581.3 (4) Å30.54 × 0.46 × 0.35 mm
Data collection top
Bruker SMART 1K CCD area-detector
diffractometer
6698 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.038
Graphite monochromatorθmax = 25.0°, θmin = 1.6°
Detector resolution: 8.192 pixels mm-1h = 1717
thin–slice ω scansk = 1813
21840 measured reflectionsl = 2121
12279 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.069Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.204H-atom parameters constrained
S = 0.93 w = 1/[σ2(Fo2) + (0.1272P)2]
where P = (Fo2 + 2Fc2)/3
12279 reflections(Δ/σ)max = 0.003
1295 parametersΔρmax = 0.73 e Å3
2645 restraintsΔρmin = 0.54 e Å3
Crystal data top
C36H26B4F24N2O6·0.667C4H10Oγ = 71.879 (2)°
Mr = 1131.24V = 3581.3 (4) Å3
Triclinic, P1Z = 3
a = 14.8006 (10) ÅMo Kα radiation
b = 15.1969 (10) ŵ = 0.17 mm1
c = 18.1644 (12) ÅT = 160 K
α = 79.708 (2)°0.54 × 0.46 × 0.35 mm
β = 67.589 (2)°
Data collection top
Bruker SMART 1K CCD area-detector
diffractometer
6698 reflections with I > 2σ(I)
21840 measured reflectionsRint = 0.038
12279 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0692645 restraints
wR(F2) = 0.204H-atom parameters constrained
S = 0.93Δρmax = 0.73 e Å3
12279 reflectionsΔρmin = 0.54 e Å3
1295 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
B10.1144 (3)0.0010 (3)0.4591 (3)0.0297 (11)
O10.16362 (19)0.07780 (19)0.42856 (15)0.0309 (7)
C10.1006 (3)0.1659 (3)0.4362 (2)0.0302 (10)
C20.0848 (3)0.2148 (3)0.4995 (2)0.0319 (10)
H2A0.11570.18640.53820.038*
C30.0239 (3)0.3050 (3)0.5064 (3)0.0366 (11)
C40.0240 (3)0.3467 (3)0.4522 (3)0.0427 (12)
H40.06660.40830.45760.051*
C50.0085 (3)0.2965 (3)0.3893 (3)0.0402 (12)
C60.0536 (3)0.2071 (3)0.3811 (3)0.0370 (11)
H60.06410.17390.33760.044*
C70.0120 (3)0.3565 (3)0.5737 (3)0.0542 (13)
F10.0221 (16)0.3145 (11)0.6454 (7)0.108 (4)0.74 (5)
F20.0997 (6)0.3681 (13)0.5661 (12)0.103 (4)0.74 (5)
F30.0502 (10)0.4413 (5)0.5749 (9)0.069 (3)0.74 (5)
F1A0.051 (3)0.322 (3)0.6384 (17)0.089 (8)0.26 (5)
F2A0.093 (2)0.346 (3)0.591 (3)0.091 (8)0.26 (5)
F3A0.032 (3)0.4471 (9)0.572 (2)0.061 (7)0.26 (5)
C80.0616 (4)0.3406 (3)0.3317 (3)0.0625 (13)
F40.1627 (5)0.3557 (15)0.3687 (8)0.096 (4)0.53 (3)
F50.0503 (14)0.4231 (8)0.3035 (15)0.106 (5)0.53 (3)
F60.0408 (18)0.2922 (11)0.2714 (10)0.111 (5)0.53 (3)
F4A0.1384 (16)0.3074 (17)0.3411 (13)0.104 (6)0.47 (3)
F5A0.0929 (19)0.4307 (5)0.3283 (13)0.103 (5)0.47 (3)
F6A0.0014 (11)0.3207 (15)0.2574 (6)0.099 (5)0.47 (3)
O20.05626 (18)0.00255 (19)0.41030 (15)0.0294 (7)
B20.0435 (3)0.0001 (3)0.4396 (3)0.0264 (11)
O30.08804 (19)0.0019 (2)0.38415 (15)0.0339 (7)
C90.0295 (3)0.0051 (3)0.3038 (2)0.0329 (10)
C100.0500 (3)0.0675 (4)0.2503 (3)0.0444 (12)
H100.10300.12190.26830.053*
C110.0078 (4)0.0604 (4)0.1694 (3)0.0508 (13)
C120.0845 (4)0.0177 (4)0.1433 (3)0.0490 (13)
H120.12410.02160.08810.059*
C130.1044 (4)0.0908 (3)0.1974 (3)0.0444 (12)
C140.0454 (3)0.0848 (3)0.2777 (3)0.0399 (11)
H140.05670.13600.31470.048*
C150.0115 (5)0.1384 (5)0.1112 (3)0.0906 (19)
F70.0444 (16)0.1965 (12)0.0981 (14)0.164 (6)0.61 (3)
F80.1055 (8)0.1909 (11)0.1376 (6)0.130 (5)0.61 (3)
F90.0002 (12)0.1125 (13)0.0419 (6)0.131 (4)0.61 (3)
F7A0.0757 (9)0.1557 (15)0.0603 (11)0.111 (6)0.39 (3)
F8A0.069 (2)0.2185 (11)0.1361 (13)0.170 (9)0.39 (3)
F9A0.047 (2)0.113 (2)0.0630 (14)0.147 (7)0.39 (3)
C160.1931 (4)0.1738 (4)0.1713 (3)0.0673 (15)
F100.2288 (4)0.1830 (3)0.0962 (2)0.1271 (18)
F110.1782 (3)0.2509 (2)0.2115 (2)0.1094 (14)
F120.2754 (3)0.1681 (3)0.1850 (3)0.1156 (14)
N10.2114 (2)0.0880 (2)0.43769 (19)0.0315 (8)
H10.25850.07640.45430.038*
C170.2612 (3)0.0996 (3)0.3499 (3)0.0437 (12)
H17A0.32710.14570.33950.066*
H17B0.27090.04010.32170.066*
H17C0.21810.12070.33100.066*
C180.1909 (3)0.1764 (3)0.4809 (3)0.0414 (11)
H18A0.14110.19140.46540.062*
H18B0.16410.16970.53850.062*
H18C0.25400.22640.46720.062*
B30.5820 (3)0.4558 (4)0.0413 (3)0.0321 (12)
O40.5713 (2)0.4426 (2)0.12681 (16)0.0364 (7)
C190.4800 (3)0.4566 (3)0.1864 (2)0.0330 (10)
C200.4130 (3)0.4048 (3)0.1968 (2)0.0360 (11)
H200.42950.35930.16070.043*
C210.3214 (3)0.4200 (3)0.2606 (3)0.0410 (12)
C220.2965 (3)0.4841 (3)0.3143 (3)0.0480 (13)
H220.23360.49390.35750.058*
C230.3646 (4)0.5347 (3)0.3046 (3)0.0460 (12)
C240.4567 (3)0.5210 (3)0.2399 (3)0.0397 (11)
H240.50280.55610.23300.048*
C250.2454 (3)0.3689 (3)0.2703 (3)0.0498 (12)
F130.2847 (3)0.2943 (3)0.2291 (2)0.0939 (12)
F140.2051 (2)0.3395 (3)0.34560 (18)0.0787 (10)
F150.1684 (2)0.4212 (2)0.2498 (2)0.0821 (11)
C260.3394 (4)0.6040 (4)0.3608 (3)0.0693 (15)
F160.2614 (6)0.6015 (7)0.4272 (4)0.103 (4)0.613 (13)
F170.4131 (5)0.5903 (7)0.3897 (6)0.112 (4)0.613 (13)
F180.3270 (12)0.6877 (5)0.3278 (5)0.140 (5)0.613 (13)
F16A0.2436 (6)0.6601 (9)0.3716 (10)0.101 (5)0.387 (13)
F17A0.3383 (18)0.5706 (9)0.4309 (6)0.138 (7)0.387 (13)
F18A0.3922 (9)0.6657 (10)0.3408 (10)0.103 (6)0.387 (13)
O50.5553 (2)0.55635 (19)0.02003 (16)0.0331 (7)
B40.4821 (3)0.6006 (3)0.0105 (3)0.0305 (11)
O60.4600 (2)0.6979 (2)0.01977 (17)0.0368 (7)
C270.5100 (3)0.7484 (3)0.0008 (3)0.0330 (10)
C280.5147 (3)0.7419 (3)0.0747 (3)0.0373 (11)
H280.48460.70030.11540.045*
C290.5635 (3)0.7963 (3)0.0906 (3)0.0378 (11)
C300.6080 (3)0.8576 (3)0.0323 (3)0.0455 (12)
H300.64140.89480.04380.055*
C310.6027 (4)0.8636 (3)0.0425 (3)0.0434 (12)
C320.5533 (3)0.8103 (3)0.0588 (3)0.0387 (11)
H320.54880.81620.11030.046*
C330.5671 (3)0.7905 (3)0.1726 (3)0.0513 (12)
F190.5791 (14)0.7039 (5)0.2048 (7)0.092 (4)0.58 (2)
F200.4881 (7)0.8410 (11)0.2219 (6)0.109 (4)0.58 (2)
F210.6464 (9)0.8129 (12)0.1719 (7)0.096 (4)0.58 (2)
F19A0.5135 (16)0.7387 (15)0.2275 (6)0.095 (5)0.42 (2)
F20A0.5328 (19)0.8722 (6)0.2019 (10)0.104 (5)0.42 (2)
F21A0.6585 (7)0.7595 (15)0.1761 (11)0.096 (5)0.42 (2)
C340.6522 (4)0.9278 (4)0.1077 (3)0.0627 (13)
F220.6484 (16)1.0022 (9)0.0769 (10)0.080 (4)0.54 (4)
F230.6084 (16)0.9591 (14)0.1611 (11)0.099 (5)0.54 (4)
F240.7487 (8)0.8896 (15)0.1458 (15)0.129 (6)0.54 (4)
F22A0.692 (2)0.9799 (18)0.0850 (14)0.126 (6)0.46 (4)
F23A0.5900 (14)0.9811 (14)0.1428 (12)0.085 (5)0.46 (4)
F24A0.7272 (15)0.8795 (15)0.1655 (12)0.099 (5)0.46 (4)
N20.7042 (2)0.4217 (2)0.00171 (19)0.0313 (8)
H20.72960.46140.01710.038*
C350.7483 (3)0.3266 (3)0.0307 (3)0.0428 (12)
H35A0.72130.28250.01760.064*
H35B0.73060.32390.08860.064*
H35C0.82230.31030.00490.064*
C360.7390 (3)0.4312 (4)0.0873 (3)0.0465 (12)
H36A0.81330.41390.10910.070*
H36B0.71280.49570.10510.070*
H36C0.71380.39030.10610.070*
B50.4271 (3)0.0061 (4)0.4552 (3)0.0307 (11)
O70.39439 (19)0.07338 (19)0.44423 (16)0.0320 (7)
C370.4309 (3)0.1587 (3)0.4763 (3)0.0340 (10)
C380.3819 (3)0.1848 (3)0.5553 (3)0.0357 (11)
H380.32440.14210.58770.043*
C390.4166 (3)0.2726 (3)0.5867 (3)0.0418 (12)
C400.4989 (4)0.3360 (3)0.5407 (3)0.0502 (13)
H400.52160.39680.56260.060*
C410.5483 (4)0.3098 (4)0.4618 (3)0.0498 (13)
C420.5146 (3)0.2219 (3)0.4292 (3)0.0419 (12)
H420.54850.20470.37500.050*
C430.3675 (4)0.2979 (3)0.6738 (3)0.0572 (13)
F250.3720 (3)0.3872 (2)0.6894 (2)0.0902 (11)
F260.4129 (3)0.2795 (3)0.71746 (19)0.0871 (11)
F270.2713 (2)0.2513 (2)0.70343 (19)0.0850 (11)
C440.6388 (4)0.3788 (4)0.4119 (3)0.0749 (16)
F280.6583 (12)0.3585 (9)0.3359 (4)0.148 (7)0.625 (17)
F290.7166 (7)0.3879 (10)0.4303 (9)0.134 (5)0.625 (17)
F300.6246 (7)0.4637 (4)0.4261 (7)0.112 (4)0.625 (17)
F28A0.7065 (10)0.3353 (9)0.3589 (12)0.113 (7)0.375 (17)
F29A0.6920 (14)0.4385 (14)0.4491 (10)0.125 (8)0.375 (17)
F30A0.6199 (11)0.4239 (15)0.3665 (14)0.133 (8)0.375 (17)
O80.53614 (19)0.0090 (2)0.40965 (15)0.0321 (7)
B60.6039 (3)0.0244 (3)0.4461 (3)0.0305 (11)
O90.70727 (19)0.0545 (2)0.39913 (16)0.0386 (8)
C450.7416 (3)0.0675 (3)0.3185 (3)0.0379 (11)
C460.8079 (3)0.1503 (4)0.2909 (3)0.0482 (13)
H460.82810.19850.32720.058*
C470.8453 (4)0.1638 (4)0.2103 (3)0.0555 (15)
C480.8165 (4)0.0943 (4)0.1571 (3)0.0550 (14)
H480.84240.10370.10180.066*
C490.7503 (4)0.0114 (4)0.1846 (3)0.0496 (13)
C500.7127 (3)0.0031 (4)0.2652 (3)0.0431 (12)
H500.66750.06100.28390.052*
C510.9178 (4)0.2521 (5)0.1800 (3)0.0863 (18)
F310.9353 (15)0.3186 (9)0.2330 (6)0.160 (7)0.543 (16)
F320.8993 (9)0.2817 (10)0.1269 (8)0.111 (4)0.543 (16)
F331.0101 (5)0.2370 (8)0.1360 (9)0.138 (6)0.543 (16)
F31A0.8722 (11)0.3218 (7)0.2135 (11)0.145 (7)0.457 (16)
F32A0.9502 (14)0.2650 (13)0.1054 (5)0.131 (6)0.457 (16)
F33A0.9959 (12)0.2801 (13)0.2037 (13)0.158 (7)0.457 (16)
C520.7136 (5)0.0624 (5)0.1284 (3)0.0720 (16)
F340.7889 (9)0.0836 (9)0.0650 (7)0.143 (5)0.613 (16)
F350.6597 (14)0.0385 (7)0.0964 (11)0.143 (5)0.613 (16)
F360.6572 (9)0.1435 (6)0.1565 (4)0.091 (3)0.613 (16)
F34A0.730 (2)0.1369 (11)0.1395 (13)0.149 (7)0.387 (16)
F35A0.7562 (15)0.0409 (16)0.0561 (7)0.121 (7)0.387 (16)
F36A0.6173 (8)0.0701 (17)0.1425 (10)0.122 (7)0.387 (16)
N30.3694 (2)0.0901 (2)0.40858 (19)0.0328 (9)
H30.30220.08780.42760.039*
C530.3679 (4)0.1817 (3)0.4258 (3)0.0459 (12)
H53A0.43760.18510.41170.069*
H53B0.33120.19060.48280.069*
H53C0.33400.23020.39440.069*
C540.4080 (3)0.0807 (4)0.3203 (3)0.0465 (12)
H54A0.36020.12480.29700.070*
H54B0.41460.01740.31030.070*
H54C0.47430.09400.29600.070*
C550.8231 (7)0.6350 (6)0.0685 (5)0.124 (3)
H55A0.83120.69750.08790.149*
H55B0.75440.63380.06150.149*
H55C0.87280.59060.10740.149*
C560.8385 (7)0.6108 (6)0.0046 (5)0.123 (3)
H56A0.78940.65650.04350.147*
H56B0.90770.61220.00240.147*
O100.8262 (4)0.5221 (4)0.0338 (3)0.1031 (16)
C570.807 (2)0.5354 (13)0.1162 (10)0.127 (6)0.505 (19)
H57A0.85420.56850.11830.153*0.505 (19)
H57B0.73690.57290.14110.153*0.505 (19)
C580.823 (2)0.4490 (17)0.1567 (14)0.153 (10)0.505 (19)
H58A0.81570.45610.21130.230*0.505 (19)
H58B0.89080.41070.12930.230*0.505 (19)
H58C0.77210.41890.15830.230*0.505 (19)
C57A0.8614 (13)0.490 (2)0.1007 (9)0.120 (6)0.495 (19)
H57C0.90580.42540.09390.145*0.495 (19)
H57D0.90050.52990.10430.145*0.495 (19)
C58A0.7766 (14)0.4920 (17)0.1693 (11)0.117 (7)0.495 (19)
H58D0.79800.47020.21570.175*0.495 (19)
H58E0.73860.45170.16510.175*0.495 (19)
H58F0.73330.55580.17550.175*0.495 (19)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
B10.014 (2)0.037 (3)0.038 (3)0.013 (2)0.003 (2)0.007 (2)
O10.0153 (13)0.0413 (18)0.0365 (16)0.0161 (13)0.0025 (12)0.0031 (13)
C10.0124 (19)0.037 (3)0.037 (2)0.0161 (19)0.0013 (18)0.0020 (19)
C20.020 (2)0.042 (3)0.034 (2)0.017 (2)0.0036 (18)0.001 (2)
C30.018 (2)0.043 (3)0.044 (3)0.016 (2)0.000 (2)0.003 (2)
C40.019 (2)0.045 (3)0.057 (3)0.015 (2)0.003 (2)0.003 (2)
C50.026 (2)0.048 (3)0.048 (3)0.021 (2)0.013 (2)0.013 (2)
C60.024 (2)0.053 (3)0.039 (2)0.023 (2)0.008 (2)0.001 (2)
C70.047 (3)0.048 (3)0.063 (3)0.016 (2)0.009 (3)0.014 (2)
F10.197 (9)0.079 (5)0.052 (4)0.057 (6)0.030 (5)0.008 (3)
F20.050 (3)0.138 (9)0.142 (10)0.016 (4)0.028 (4)0.090 (6)
F30.048 (4)0.051 (3)0.093 (6)0.008 (3)0.001 (3)0.033 (4)
F1A0.155 (15)0.063 (11)0.029 (9)0.048 (13)0.007 (10)0.008 (8)
F2A0.093 (11)0.097 (16)0.099 (17)0.020 (9)0.064 (12)0.060 (12)
F3A0.076 (15)0.050 (6)0.059 (12)0.018 (7)0.027 (12)0.007 (9)
C80.050 (3)0.066 (3)0.079 (3)0.023 (3)0.035 (3)0.018 (3)
F40.047 (4)0.140 (11)0.114 (7)0.026 (5)0.051 (4)0.014 (6)
F50.102 (9)0.089 (5)0.159 (13)0.050 (6)0.093 (9)0.067 (6)
F60.123 (11)0.122 (8)0.108 (8)0.010 (7)0.093 (7)0.018 (7)
F4A0.094 (8)0.144 (12)0.124 (11)0.079 (9)0.083 (7)0.056 (9)
F5A0.118 (13)0.065 (4)0.147 (12)0.002 (5)0.099 (9)0.018 (5)
F6A0.074 (7)0.155 (11)0.069 (4)0.018 (6)0.046 (4)0.014 (5)
O20.0145 (13)0.0479 (18)0.0290 (14)0.0178 (13)0.0016 (11)0.0069 (13)
B20.016 (2)0.033 (3)0.033 (3)0.013 (2)0.006 (2)0.003 (2)
O30.0151 (13)0.059 (2)0.0305 (15)0.0159 (13)0.0032 (12)0.0099 (13)
C90.022 (2)0.052 (3)0.031 (2)0.018 (2)0.0067 (19)0.009 (2)
C100.025 (2)0.065 (3)0.041 (3)0.008 (2)0.010 (2)0.008 (2)
C110.043 (3)0.067 (4)0.038 (3)0.012 (3)0.012 (2)0.000 (2)
C120.047 (3)0.071 (4)0.031 (3)0.029 (3)0.002 (2)0.011 (2)
C130.037 (3)0.056 (3)0.041 (3)0.019 (2)0.004 (2)0.015 (2)
C140.036 (3)0.052 (3)0.037 (3)0.024 (2)0.007 (2)0.009 (2)
C150.084 (4)0.106 (5)0.053 (4)0.004 (3)0.015 (3)0.007 (3)
F70.195 (11)0.129 (11)0.179 (14)0.076 (10)0.096 (10)0.091 (9)
F80.110 (5)0.136 (8)0.057 (5)0.049 (5)0.016 (4)0.030 (5)
F90.120 (9)0.183 (9)0.034 (4)0.015 (7)0.014 (5)0.000 (4)
F7A0.124 (8)0.100 (12)0.070 (9)0.032 (7)0.014 (6)0.048 (7)
F8A0.215 (16)0.097 (8)0.077 (9)0.015 (10)0.022 (12)0.017 (6)
F9A0.151 (17)0.202 (14)0.100 (14)0.032 (15)0.086 (12)0.025 (12)
C160.072 (4)0.059 (3)0.058 (3)0.011 (3)0.004 (3)0.026 (3)
F100.138 (4)0.121 (3)0.058 (2)0.038 (3)0.007 (2)0.040 (2)
F110.096 (3)0.059 (2)0.117 (3)0.004 (2)0.013 (2)0.013 (2)
F120.053 (2)0.130 (3)0.145 (4)0.001 (2)0.015 (2)0.054 (3)
N10.0173 (17)0.043 (2)0.0366 (19)0.0137 (16)0.0045 (15)0.0095 (16)
C170.021 (2)0.062 (3)0.044 (3)0.013 (2)0.004 (2)0.025 (2)
C180.026 (2)0.039 (3)0.056 (3)0.013 (2)0.005 (2)0.007 (2)
B30.017 (2)0.043 (3)0.033 (3)0.009 (2)0.003 (2)0.004 (2)
O40.0193 (15)0.0514 (19)0.0353 (16)0.0117 (13)0.0038 (13)0.0040 (14)
C190.019 (2)0.042 (3)0.032 (2)0.0109 (19)0.0027 (18)0.001 (2)
C200.024 (2)0.045 (3)0.037 (2)0.010 (2)0.0070 (19)0.002 (2)
C210.026 (2)0.044 (3)0.044 (3)0.010 (2)0.006 (2)0.006 (2)
C220.028 (2)0.047 (3)0.050 (3)0.009 (2)0.008 (2)0.008 (2)
C230.037 (3)0.045 (3)0.045 (3)0.010 (2)0.000 (2)0.010 (2)
C240.031 (2)0.042 (3)0.044 (3)0.014 (2)0.006 (2)0.005 (2)
C250.034 (3)0.063 (3)0.050 (3)0.022 (2)0.008 (2)0.007 (2)
F130.058 (2)0.094 (3)0.124 (3)0.0515 (19)0.013 (2)0.038 (2)
F140.0521 (19)0.122 (3)0.0647 (19)0.0601 (19)0.0113 (15)0.0331 (18)
F150.057 (2)0.101 (3)0.103 (3)0.0419 (18)0.047 (2)0.037 (2)
C260.060 (3)0.065 (3)0.065 (3)0.024 (3)0.011 (3)0.021 (3)
F160.082 (5)0.141 (9)0.063 (5)0.053 (6)0.037 (4)0.055 (5)
F170.086 (5)0.137 (8)0.122 (8)0.026 (5)0.014 (4)0.091 (6)
F180.236 (15)0.051 (4)0.089 (5)0.025 (7)0.012 (8)0.025 (3)
F16A0.065 (5)0.101 (10)0.123 (12)0.005 (5)0.001 (7)0.076 (8)
F17A0.22 (2)0.101 (9)0.065 (7)0.024 (12)0.035 (11)0.022 (5)
F18A0.075 (7)0.090 (10)0.119 (11)0.044 (7)0.035 (7)0.067 (8)
O50.0223 (15)0.0366 (17)0.0414 (17)0.0109 (13)0.0080 (13)0.0068 (13)
B40.019 (2)0.033 (3)0.030 (3)0.005 (2)0.001 (2)0.004 (2)
O60.0295 (16)0.0361 (18)0.0514 (18)0.0120 (14)0.0176 (14)0.0054 (14)
C270.020 (2)0.036 (3)0.044 (3)0.0046 (19)0.012 (2)0.008 (2)
C280.027 (2)0.039 (3)0.046 (3)0.014 (2)0.008 (2)0.002 (2)
C290.028 (2)0.044 (3)0.041 (3)0.010 (2)0.010 (2)0.008 (2)
C300.034 (3)0.052 (3)0.056 (3)0.025 (2)0.010 (2)0.008 (2)
C310.042 (3)0.047 (3)0.046 (3)0.023 (2)0.013 (2)0.000 (2)
C320.036 (3)0.043 (3)0.041 (3)0.016 (2)0.012 (2)0.005 (2)
C330.048 (3)0.062 (3)0.053 (3)0.029 (2)0.015 (2)0.008 (2)
F190.155 (10)0.075 (4)0.076 (7)0.047 (5)0.068 (7)0.015 (4)
F200.077 (5)0.161 (8)0.036 (4)0.023 (5)0.003 (4)0.024 (6)
F210.095 (5)0.180 (10)0.059 (4)0.102 (7)0.034 (5)0.013 (7)
F19A0.122 (11)0.144 (11)0.041 (5)0.094 (10)0.012 (7)0.008 (7)
F20A0.169 (14)0.074 (5)0.069 (10)0.004 (6)0.053 (9)0.032 (5)
F21A0.058 (5)0.153 (13)0.073 (7)0.008 (6)0.037 (5)0.004 (10)
C340.068 (3)0.070 (4)0.061 (3)0.045 (3)0.018 (2)0.004 (3)
F220.124 (10)0.071 (5)0.071 (6)0.072 (6)0.032 (7)0.014 (4)
F230.148 (11)0.143 (13)0.056 (6)0.111 (9)0.049 (8)0.030 (6)
F240.067 (5)0.109 (8)0.157 (14)0.056 (5)0.034 (6)0.015 (8)
F22A0.172 (15)0.178 (16)0.083 (8)0.157 (12)0.027 (11)0.017 (9)
F23A0.102 (7)0.057 (7)0.079 (10)0.024 (6)0.025 (6)0.030 (6)
F24A0.082 (8)0.090 (8)0.088 (7)0.047 (6)0.023 (6)0.006 (5)
N20.0193 (17)0.039 (2)0.0337 (19)0.0097 (16)0.0048 (15)0.0047 (15)
C350.027 (2)0.046 (3)0.051 (3)0.008 (2)0.009 (2)0.005 (2)
C360.025 (2)0.063 (3)0.038 (3)0.007 (2)0.000 (2)0.004 (2)
B50.011 (2)0.046 (3)0.036 (3)0.015 (2)0.004 (2)0.003 (2)
O70.0196 (14)0.0418 (18)0.0399 (16)0.0127 (13)0.0131 (13)0.0016 (13)
C370.024 (2)0.044 (3)0.045 (3)0.015 (2)0.017 (2)0.005 (2)
C380.021 (2)0.049 (3)0.044 (3)0.012 (2)0.014 (2)0.007 (2)
C390.033 (3)0.047 (3)0.056 (3)0.018 (2)0.022 (2)0.000 (2)
C400.044 (3)0.040 (3)0.075 (4)0.011 (2)0.031 (3)0.000 (3)
C410.033 (3)0.052 (3)0.063 (3)0.005 (2)0.014 (3)0.016 (3)
C420.026 (2)0.055 (3)0.046 (3)0.012 (2)0.010 (2)0.011 (2)
C430.043 (3)0.062 (3)0.065 (3)0.018 (3)0.022 (3)0.013 (3)
F250.096 (3)0.065 (2)0.092 (3)0.0345 (19)0.017 (2)0.0227 (18)
F260.093 (3)0.124 (3)0.063 (2)0.052 (2)0.040 (2)0.017 (2)
F270.0473 (18)0.102 (3)0.069 (2)0.0078 (17)0.0035 (16)0.0245 (18)
C440.059 (4)0.069 (4)0.081 (4)0.009 (3)0.021 (3)0.021 (3)
F280.154 (12)0.127 (9)0.067 (4)0.071 (8)0.009 (5)0.034 (5)
F290.045 (4)0.154 (11)0.195 (12)0.030 (6)0.045 (6)0.085 (9)
F300.099 (6)0.066 (4)0.145 (9)0.012 (4)0.020 (6)0.053 (4)
F28A0.058 (8)0.094 (9)0.121 (13)0.011 (6)0.022 (7)0.022 (7)
F29A0.089 (13)0.100 (14)0.121 (10)0.050 (9)0.027 (8)0.006 (8)
F30A0.113 (10)0.124 (15)0.154 (17)0.009 (9)0.034 (11)0.094 (13)
O80.0132 (13)0.0547 (19)0.0291 (15)0.0148 (13)0.0029 (12)0.0042 (13)
B60.017 (2)0.042 (3)0.033 (3)0.014 (2)0.004 (2)0.002 (2)
O90.0163 (14)0.069 (2)0.0304 (16)0.0138 (14)0.0023 (12)0.0108 (14)
C450.013 (2)0.066 (3)0.037 (3)0.016 (2)0.0027 (19)0.013 (2)
C460.025 (2)0.074 (4)0.046 (3)0.009 (2)0.011 (2)0.015 (3)
C470.025 (2)0.087 (4)0.054 (3)0.008 (3)0.006 (2)0.035 (3)
C480.038 (3)0.091 (4)0.037 (3)0.029 (3)0.000 (2)0.016 (3)
C490.039 (3)0.075 (4)0.037 (3)0.033 (3)0.002 (2)0.010 (3)
C500.030 (2)0.059 (3)0.040 (3)0.025 (2)0.001 (2)0.007 (2)
C510.065 (4)0.110 (5)0.072 (4)0.007 (4)0.020 (3)0.039 (3)
F310.192 (17)0.123 (9)0.084 (6)0.078 (10)0.038 (8)0.046 (4)
F320.104 (9)0.106 (7)0.133 (9)0.011 (6)0.052 (7)0.081 (7)
F330.040 (4)0.165 (9)0.184 (12)0.008 (5)0.003 (5)0.109 (8)
F31A0.131 (11)0.067 (6)0.155 (12)0.020 (6)0.013 (8)0.030 (7)
F32A0.126 (14)0.156 (12)0.064 (5)0.023 (10)0.012 (6)0.050 (6)
F33A0.115 (11)0.179 (15)0.169 (15)0.073 (8)0.093 (12)0.090 (12)
C520.085 (4)0.086 (4)0.041 (3)0.035 (3)0.012 (3)0.002 (3)
F340.153 (8)0.136 (9)0.072 (6)0.052 (6)0.028 (5)0.031 (5)
F350.227 (12)0.098 (6)0.180 (13)0.056 (9)0.157 (11)0.026 (7)
F360.121 (7)0.085 (4)0.048 (4)0.007 (5)0.027 (4)0.001 (3)
F34A0.245 (19)0.078 (9)0.144 (12)0.068 (12)0.084 (15)0.031 (8)
F35A0.116 (11)0.169 (14)0.023 (5)0.015 (11)0.010 (6)0.003 (7)
F36A0.061 (5)0.171 (16)0.089 (10)0.005 (7)0.026 (6)0.055 (9)
N30.0170 (17)0.049 (2)0.037 (2)0.0175 (16)0.0083 (15)0.0014 (16)
C530.037 (3)0.050 (3)0.063 (3)0.019 (2)0.028 (2)0.002 (2)
C540.032 (3)0.074 (4)0.035 (3)0.022 (2)0.012 (2)0.006 (2)
C550.150 (8)0.140 (7)0.102 (6)0.093 (6)0.039 (6)0.031 (5)
C560.126 (7)0.129 (6)0.138 (6)0.071 (6)0.050 (6)0.005 (5)
O100.118 (4)0.122 (4)0.105 (3)0.076 (3)0.064 (3)0.039 (3)
C570.133 (14)0.132 (12)0.126 (7)0.004 (10)0.077 (10)0.015 (7)
C580.15 (2)0.196 (17)0.106 (12)0.027 (16)0.068 (15)0.046 (13)
C57A0.077 (10)0.192 (13)0.113 (9)0.047 (10)0.054 (7)0.005 (9)
C58A0.098 (13)0.151 (18)0.113 (7)0.074 (12)0.049 (9)0.064 (13)
Geometric parameters (Å, º) top
B1—O11.507 (5)C33—F201.284 (7)
B1—O21.459 (5)C33—F211.315 (7)
B1—B2i1.737 (6)C33—F19A1.323 (7)
B1—N11.592 (6)C33—F20A1.312 (8)
O1—C11.368 (5)C33—F21A1.310 (8)
C1—C21.387 (6)C34—F221.325 (7)
C1—C61.384 (6)C34—F231.309 (8)
C2—H2A0.950C34—F241.315 (8)
C2—C31.383 (6)C34—F22A1.311 (8)
C3—C41.379 (6)C34—F23A1.308 (8)
C3—C71.495 (7)C34—F24A1.324 (8)
C4—H40.950N2—H20.930
C4—C51.394 (7)N2—C351.483 (5)
C5—C61.380 (6)N2—C361.493 (5)
C5—C81.487 (7)C35—H35A0.980
C6—H60.950C35—H35B0.980
C7—F11.328 (7)C35—H35C0.980
C7—F21.316 (6)C36—H36A0.980
C7—F31.329 (6)C36—H36B0.980
C7—F1A1.335 (9)C36—H36C0.980
C7—F2A1.305 (9)B5—O71.503 (6)
C7—F3A1.328 (9)B5—O81.470 (5)
C8—F41.349 (7)B5—B6iii1.724 (7)
C8—F51.303 (8)B5—N31.601 (6)
C8—F61.313 (7)O7—C371.360 (5)
C8—F4A1.324 (7)C37—C381.387 (6)
C8—F5A1.300 (8)C37—C421.390 (6)
C8—F6A1.339 (8)C38—H380.950
B2—O21.356 (5)C38—C391.377 (6)
B2—B1i1.737 (6)C39—C401.376 (7)
B2—O31.390 (5)C39—C431.503 (7)
O3—C91.388 (5)C40—H400.950
C9—C101.373 (6)C40—C411.387 (7)
C9—C141.375 (6)C41—C421.383 (7)
C10—H100.950C41—C441.501 (7)
C10—C111.395 (6)C42—H420.950
C11—C121.370 (7)C43—F251.321 (5)
C11—C151.475 (8)C43—F261.326 (5)
C12—H120.950C43—F271.321 (5)
C12—C131.384 (7)C44—F281.297 (7)
C13—C141.388 (6)C44—F291.279 (7)
C13—C161.499 (7)C44—F301.336 (7)
C14—H140.950C44—F28A1.348 (8)
C15—F71.323 (8)C44—F29A1.282 (8)
C15—F81.319 (7)C44—F30A1.313 (8)
C15—F91.319 (8)B6—O81.343 (5)
C15—F7A1.343 (8)B6—B5iii1.724 (7)
C15—F8A1.294 (9)B6—O91.409 (5)
C15—F9A1.328 (8)O9—C451.384 (5)
C16—F101.279 (5)C45—C461.371 (7)
C16—F111.298 (5)C45—C501.390 (6)
C16—F121.363 (6)C46—H460.950
N1—H10.930C46—C471.383 (7)
N1—C171.497 (5)C47—C481.378 (7)
N1—C181.486 (5)C47—C511.473 (8)
C17—H17A0.980C48—H480.950
C17—H17B0.980C48—C491.371 (7)
C17—H17C0.980C49—C501.386 (6)
C18—H18A0.980C49—C521.493 (8)
C18—H18B0.980C50—H500.950
C18—H18C0.980C51—F311.302 (7)
B3—O41.483 (6)C51—F321.279 (7)
B3—O51.474 (6)C51—F331.362 (7)
B3—B4ii1.741 (7)C51—F31A1.360 (8)
B3—N21.616 (5)C51—F32A1.282 (8)
O4—C191.353 (5)C51—F33A1.310 (8)
C19—C201.390 (6)C52—F341.336 (9)
C19—C241.376 (6)C52—F351.310 (10)
C20—H200.950C52—F361.318 (9)
C20—C211.391 (6)C52—F34A1.291 (12)
C21—C221.372 (7)C52—F35A1.274 (11)
C21—C251.497 (7)C52—F36A1.319 (12)
C22—H220.950N3—H30.930
C22—C231.392 (7)N3—C531.472 (6)
C23—C241.404 (6)N3—C541.500 (5)
C23—C261.463 (7)C53—H53A0.980
C24—H240.950C53—H53B0.980
C25—F131.320 (5)C53—H53C0.980
C25—F141.324 (5)C54—H54A0.980
C25—F151.313 (5)C54—H54B0.980
C26—F161.319 (6)C54—H54C0.980
C26—F171.329 (7)C55—H55A0.980
C26—F181.294 (7)C55—H55B0.980
C26—F16A1.368 (7)C55—H55C0.980
C26—F17A1.281 (8)C55—C561.398 (10)
C26—F18A1.319 (8)C56—H56A0.990
B4—O51.343 (5)C56—H56B0.990
B4—B3ii1.741 (7)C56—O101.398 (9)
B4—O61.404 (6)O10—C571.452 (15)
O6—C271.379 (5)O10—C57A1.448 (14)
C27—C281.384 (6)C57—H57A0.990
C27—C321.383 (6)C57—H57B0.990
C28—H280.950C57—C581.384 (18)
C28—C291.379 (6)C58—H58A0.980
C29—C301.386 (6)C58—H58B0.980
C29—C331.495 (6)C58—H58C0.980
C30—H300.950C57A—H57C0.990
C30—C311.377 (6)C57A—H57D0.990
C31—C321.376 (6)C57A—C58A1.387 (18)
C31—C341.505 (7)C58A—H58D0.980
C32—H320.950C58A—H58E0.980
C33—F191.328 (6)C58A—H58F0.980
O1—B1—O2109.7 (3)F19—C33—F21103.5 (7)
O1—B1—B2i113.1 (3)F20—C33—F21107.4 (8)
O1—B1—N1100.8 (3)F19A—C33—F20A104.5 (8)
O2—B1—B2i112.9 (3)F19A—C33—F21A105.1 (9)
O2—B1—N1106.6 (3)F20A—C33—F21A103.7 (9)
B2i—B1—N1113.0 (3)C31—C34—F22109.9 (9)
B1—O1—C1117.0 (3)C31—C34—F23114.0 (10)
O1—C1—C2119.4 (4)C31—C34—F24112.7 (11)
O1—C1—C6120.9 (4)C31—C34—F22A114.7 (12)
C2—C1—C6119.6 (4)C31—C34—F23A111.8 (11)
C1—C2—H2A120.0C31—C34—F24A110.2 (12)
C1—C2—C3119.9 (4)F22—C34—F23105.8 (8)
H2A—C2—C3120.0F22—C34—F24106.4 (9)
C2—C3—C4121.0 (4)F23—C34—F24107.5 (10)
C2—C3—C7118.2 (4)F22A—C34—F23A108.9 (11)
C4—C3—C7120.7 (4)F22A—C34—F24A106.4 (10)
C3—C4—H4120.7F23A—C34—F24A104.3 (10)
C3—C4—C5118.6 (4)B3—N2—H2106.7
H4—C4—C5120.7B3—N2—C35113.5 (3)
C4—C5—C6120.8 (4)B3—N2—C36111.7 (3)
C4—C5—C8118.7 (4)H2—N2—C35106.7
C6—C5—C8120.4 (5)H2—N2—C36106.7
C1—C6—C5120.0 (4)C35—N2—C36111.0 (3)
C1—C6—H6120.0N2—C35—H35A109.5
C5—C6—H6120.0N2—C35—H35B109.5
C3—C7—F1114.2 (10)N2—C35—H35C109.5
C3—C7—F2110.3 (8)H35A—C35—H35B109.5
C3—C7—F3112.4 (7)H35A—C35—H35C109.5
C3—C7—F1A105 (2)H35B—C35—H35C109.5
C3—C7—F2A117.4 (19)N2—C36—H36A109.5
C3—C7—F3A117.5 (16)N2—C36—H36B109.5
F1—C7—F2106.8 (7)N2—C36—H36C109.5
F1—C7—F3106.9 (7)H36A—C36—H36B109.5
F2—C7—F3105.7 (7)H36A—C36—H36C109.5
F1A—C7—F2A105.0 (13)H36B—C36—H36C109.5
F1A—C7—F3A104.4 (13)O7—B5—O8108.3 (3)
F2A—C7—F3A106.0 (13)O7—B5—B6iii113.5 (3)
C5—C8—F4110.2 (7)O7—B5—N3101.3 (3)
C5—C8—F5113.2 (10)O8—B5—B6iii112.8 (3)
C5—C8—F6116.3 (7)O8—B5—N3106.7 (3)
C5—C8—F4A113.3 (7)B6iii—B5—N3113.4 (4)
C5—C8—F5A116.2 (11)B5—O7—C37117.8 (3)
C5—C8—F6A109.7 (7)O7—C37—C38120.1 (4)
F4—C8—F5103.6 (8)O7—C37—C42120.2 (4)
F4—C8—F6104.1 (8)C38—C37—C42119.7 (4)
F5—C8—F6108.3 (10)C37—C38—H38120.0
F4A—C8—F5A108.4 (9)C37—C38—C39119.9 (4)
F4A—C8—F6A103.7 (8)H38—C38—C39120.0
F5A—C8—F6A104.4 (9)C38—C39—C40121.1 (4)
B1—O2—B2124.3 (3)C38—C39—C43119.5 (4)
B1i—B2—O2122.8 (4)C40—C39—C43119.3 (4)
B1i—B2—O3120.5 (3)C39—C40—H40120.5
O2—B2—O3116.7 (3)C39—C40—C41119.0 (5)
B2—O3—C9120.2 (3)H40—C40—C41120.5
O3—C9—C10119.0 (4)C40—C41—C42120.7 (4)
O3—C9—C14120.5 (4)C40—C41—C44118.9 (5)
C10—C9—C14120.4 (4)C42—C41—C44120.3 (5)
C9—C10—H10120.4C37—C42—C41119.6 (4)
C9—C10—C11119.2 (4)C37—C42—H42120.2
H10—C10—C11120.4C41—C42—H42120.2
C10—C11—C12120.6 (5)C39—C43—F25113.0 (4)
C10—C11—C15120.2 (5)C39—C43—F26111.4 (4)
C12—C11—C15119.2 (4)C39—C43—F27113.1 (4)
C11—C12—H12120.0F25—C43—F26105.7 (4)
C11—C12—C13119.9 (4)F25—C43—F27107.4 (4)
H12—C12—C13120.0F26—C43—F27105.7 (4)
C12—C13—C14119.6 (4)C41—C44—F28112.7 (6)
C12—C13—C16120.9 (4)C41—C44—F29110.8 (7)
C14—C13—C16119.4 (5)C41—C44—F30111.5 (6)
C9—C14—C13120.2 (4)C41—C44—F28A110.4 (8)
C9—C14—H14119.9C41—C44—F29A116.3 (10)
C13—C14—H14119.9C41—C44—F30A115.2 (8)
C11—C15—F7113.0 (7)F28—C44—F29110.9 (8)
C11—C15—F8111.4 (7)F28—C44—F30106.1 (7)
C11—C15—F9114.0 (10)F29—C44—F30104.5 (7)
C11—C15—F7A110.9 (9)F28A—C44—F29A102.6 (9)
C11—C15—F8A119.7 (11)F28A—C44—F30A103.1 (9)
C11—C15—F9A109.6 (13)F29A—C44—F30A107.7 (10)
F7—C15—F8103.9 (9)B5—O8—B6121.6 (3)
F7—C15—F9108.7 (9)B5iii—B6—O8124.4 (4)
F8—C15—F9105.1 (8)B5iii—B6—O9118.4 (4)
F7A—C15—F8A104.7 (10)O8—B6—O9117.2 (4)
F7A—C15—F9A102.4 (10)B6—O9—C45123.6 (3)
F8A—C15—F9A108.0 (12)O9—C45—C46119.2 (4)
C13—C16—F10114.4 (5)O9—C45—C50120.9 (4)
C13—C16—F11113.9 (4)C46—C45—C50119.9 (4)
C13—C16—F12112.2 (4)C45—C46—H46120.0
F10—C16—F11111.3 (5)C45—C46—C47120.1 (5)
F10—C16—F12101.9 (5)H46—C46—C47120.0
F11—C16—F12101.8 (5)C46—C47—C48120.3 (5)
B1—N1—H1106.5C46—C47—C51120.4 (5)
B1—N1—C17113.2 (3)C48—C47—C51119.2 (5)
B1—N1—C18113.5 (3)C47—C48—H48120.2
H1—N1—C17106.5C47—C48—C49119.6 (5)
H1—N1—C18106.5H48—C48—C49120.2
C17—N1—C18110.1 (3)C48—C49—C50120.5 (5)
N1—C17—H17A109.5C48—C49—C52120.2 (5)
N1—C17—H17B109.5C50—C49—C52119.2 (5)
N1—C17—H17C109.5C45—C50—C49119.5 (5)
H17A—C17—H17B109.5C45—C50—H50120.3
H17A—C17—H17C109.5C49—C50—H50120.3
H17B—C17—H17C109.5C47—C51—F31116.8 (7)
N1—C18—H18A109.5C47—C51—F32113.2 (7)
N1—C18—H18B109.5C47—C51—F33109.2 (6)
N1—C18—H18C109.5C47—C51—F31A108.6 (7)
H18A—C18—H18B109.5C47—C51—F32A120.1 (9)
H18A—C18—H18C109.5C47—C51—F33A115.2 (8)
H18B—C18—H18C109.5F31—C51—F32110.9 (9)
O4—B3—O5107.8 (4)F31—C51—F33104.7 (8)
O4—B3—B4ii117.5 (3)F32—C51—F33100.3 (7)
O4—B3—N299.4 (3)F31A—C51—F32A102.0 (10)
O5—B3—B4ii111.4 (3)F31A—C51—F33A100.7 (9)
O5—B3—N2105.2 (3)F32A—C51—F33A107.7 (9)
B4ii—B3—N2114.4 (3)C49—C52—F34113.1 (8)
B3—O4—C19122.7 (3)C49—C52—F35113.6 (7)
O4—C19—C20121.8 (4)C49—C52—F36117.7 (6)
O4—C19—C24118.1 (4)C49—C52—F34A105.8 (10)
C20—C19—C24120.1 (4)C49—C52—F35A112.6 (9)
C19—C20—H20120.3C49—C52—F36A109.6 (8)
C19—C20—C21119.5 (4)F34—C52—F35103.2 (9)
H20—C20—C21120.3F34—C52—F36103.7 (8)
C20—C21—C22121.4 (4)F35—C52—F36104.1 (8)
C20—C21—C25120.4 (4)F34A—C52—F35A112.7 (12)
C22—C21—C25118.2 (4)F34A—C52—F36A113.5 (14)
C21—C22—H22120.5F35A—C52—F36A102.8 (11)
C21—C22—C23119.0 (4)B5—N3—H3106.4
H22—C22—C23120.5B5—N3—C53112.9 (3)
C22—C23—C24120.2 (4)B5—N3—C54113.2 (3)
C22—C23—C26120.0 (4)H3—N3—C53106.4
C24—C23—C26119.7 (5)H3—N3—C54106.4
C19—C24—C23119.8 (4)C53—N3—C54110.9 (3)
C19—C24—H24120.1N3—C53—H53A109.5
C23—C24—H24120.1N3—C53—H53B109.5
C21—C25—F13113.2 (4)N3—C53—H53C109.5
C21—C25—F14111.6 (4)H53A—C53—H53B109.5
C21—C25—F15112.6 (4)H53A—C53—H53C109.5
F13—C25—F14105.9 (4)H53B—C53—H53C109.5
F13—C25—F15107.7 (4)N3—C54—H54A109.5
F14—C25—F15105.3 (4)N3—C54—H54B109.5
C23—C26—F16116.0 (6)N3—C54—H54C109.5
C23—C26—F17111.2 (5)H54A—C54—H54B109.5
C23—C26—F18112.4 (6)H54A—C54—H54C109.5
C23—C26—F16A109.8 (6)H54B—C54—H54C109.5
C23—C26—F17A114.8 (8)H55A—C55—H55B109.5
C23—C26—F18A118.8 (7)H55A—C55—H55C109.5
F16—C26—F17101.0 (6)H55A—C55—C56109.5
F16—C26—F18109.0 (7)H55B—C55—H55C109.5
F17—C26—F18106.3 (8)H55B—C55—C56109.5
F16A—C26—F17A105.0 (9)H55C—C55—C56109.5
F16A—C26—F18A101.3 (8)C55—C56—H56A109.5
F17A—C26—F18A105.5 (10)C55—C56—H56B109.5
B3—O5—B4124.4 (4)C55—C56—O10110.5 (7)
B3ii—B4—O5123.8 (4)H56A—C56—H56B108.1
B3ii—B4—O6119.4 (4)H56A—C56—O10109.5
O5—B4—O6116.7 (4)H56B—C56—O10109.5
B4—O6—C27123.7 (3)C56—O10—C5795.0 (10)
O6—C27—C28122.4 (4)C56—O10—C57A110.6 (12)
O6—C27—C32118.3 (4)O10—C57—H57A110.1
C28—C27—C32119.3 (4)O10—C57—H57B110.1
C27—C28—H28120.2O10—C57—C58108.2 (17)
C27—C28—C29119.6 (4)H57A—C57—H57B108.4
H28—C28—C29120.2H57A—C57—C58110.1
C28—C29—C30121.2 (4)H57B—C57—C58110.1
C28—C29—C33119.6 (4)C57—C58—H58A109.5
C30—C29—C33119.2 (4)C57—C58—H58B109.5
C29—C30—H30120.7C57—C58—H58C109.5
C29—C30—C31118.7 (4)H58A—C58—H58B109.5
H30—C30—C31120.7H58A—C58—H58C109.5
C30—C31—C32120.6 (4)H58B—C58—H58C109.5
C30—C31—C34120.0 (4)O10—C57A—H57C110.2
C32—C31—C34119.4 (4)O10—C57A—H57D110.2
C27—C32—C31120.6 (4)O10—C57A—C58A107.6 (15)
C27—C32—H32119.7H57C—C57A—H57D108.5
C31—C32—H32119.7H57C—C57A—C58A110.2
C29—C33—F19111.4 (5)H57D—C57A—C58A110.2
C29—C33—F20114.4 (6)C57A—C58A—H58D109.5
C29—C33—F21112.2 (6)C57A—C58A—H58E109.5
C29—C33—F19A116.0 (7)C57A—C58A—H58F109.5
C29—C33—F20A112.0 (8)H58D—C58A—H58E109.5
C29—C33—F21A114.4 (9)H58D—C58A—H58F109.5
F19—C33—F20107.2 (6)H58E—C58A—H58F109.5
O2—B1—O1—C166.8 (4)C27—C28—C29—C300.1 (7)
B2i—B1—O1—C160.2 (4)C27—C28—C29—C33179.0 (4)
N1—B1—O1—C1178.9 (3)C28—C29—C30—C310.0 (7)
B1—O1—C1—C298.4 (4)C33—C29—C30—C31178.9 (4)
B1—O1—C1—C682.4 (4)C29—C30—C31—C320.7 (7)
O1—C1—C2—C3177.9 (3)C29—C30—C31—C34178.6 (4)
C6—C1—C2—C31.3 (6)C30—C31—C32—C271.5 (7)
C1—C2—C3—C41.8 (6)C34—C31—C32—C27177.8 (4)
C1—C2—C3—C7177.6 (4)O6—C27—C32—C31178.9 (4)
C2—C3—C4—C51.0 (6)C28—C27—C32—C311.6 (6)
C7—C3—C4—C5178.4 (4)C28—C29—C33—F1937.8 (10)
C3—C4—C5—C60.2 (6)C28—C29—C33—F2083.9 (11)
C3—C4—C5—C8178.8 (4)C28—C29—C33—F21153.4 (10)
C4—C5—C6—C10.6 (6)C28—C29—C33—F19A6.4 (14)
C8—C5—C6—C1178.3 (4)C28—C29—C33—F20A126.2 (13)
O1—C1—C6—C5179.1 (4)C28—C29—C33—F21A116.2 (12)
C2—C1—C6—C50.1 (6)C30—C29—C33—F19143.2 (9)
C2—C3—C7—F156.3 (12)C30—C29—C33—F2095.1 (11)
C2—C3—C7—F264.0 (11)C30—C29—C33—F2127.6 (11)
C2—C3—C7—F3178.4 (8)C30—C29—C33—F19A172.6 (13)
C2—C3—C7—F1A76 (2)C30—C29—C33—F20A52.8 (14)
C2—C3—C7—F2A41 (3)C30—C29—C33—F21A64.9 (13)
C2—C3—C7—F3A169 (2)C30—C31—C34—F2232.8 (11)
C4—C3—C7—F1124.2 (11)C30—C31—C34—F23151.4 (12)
C4—C3—C7—F2115.5 (11)C30—C31—C34—F2485.7 (15)
C4—C3—C7—F32.2 (10)C30—C31—C34—F22A5.0 (17)
C4—C3—C7—F1A105 (2)C30—C31—C34—F23A129.5 (12)
C4—C3—C7—F2A139 (3)C30—C31—C34—F24A115.0 (14)
C4—C3—C7—F3A11 (2)C32—C31—C34—F22147.9 (10)
C4—C5—C8—F465.0 (13)C32—C31—C34—F2329.3 (13)
C4—C5—C8—F550.6 (13)C32—C31—C34—F2493.6 (15)
C4—C5—C8—F6176.9 (15)C32—C31—C34—F22A175.8 (16)
C4—C5—C8—F4A105.6 (16)C32—C31—C34—F23A51.2 (13)
C4—C5—C8—F5A20.9 (14)C32—C31—C34—F24A64.2 (14)
C4—C5—C8—F6A139.0 (12)O4—B3—N2—C3556.1 (4)
C6—C5—C8—F4114.0 (12)O4—B3—N2—C36177.6 (3)
C6—C5—C8—F5130.5 (13)O5—B3—N2—C35167.5 (3)
C6—C5—C8—F64.1 (15)O5—B3—N2—C3666.2 (4)
C6—C5—C8—F4A73.4 (16)B4ii—B3—N2—C3570.0 (4)
C6—C5—C8—F5A160.1 (13)B4ii—B3—N2—C3656.4 (5)
C6—C5—C8—F6A42.0 (13)O8—B5—O7—C3767.3 (4)
O1—B1—O2—B2125.0 (4)B6iii—B5—O7—C3758.8 (4)
B2i—B1—O2—B22.1 (6)N3—B5—O7—C37179.3 (3)
N1—B1—O2—B2126.7 (4)B5—O7—C37—C3885.8 (5)
B1—O2—B2—B1i2.3 (7)B5—O7—C37—C4297.2 (5)
B1—O2—B2—O3177.4 (4)O7—C37—C38—C39177.3 (4)
B1i—B2—O3—C9175.9 (4)C42—C37—C38—C390.3 (6)
O2—B2—O3—C94.4 (6)C37—C38—C39—C400.7 (7)
B2—O3—C9—C10117.9 (4)C37—C38—C39—C43175.7 (4)
B2—O3—C9—C1464.6 (5)C38—C39—C40—C411.1 (7)
O3—C9—C10—C11179.2 (4)C43—C39—C40—C41175.3 (4)
C14—C9—C10—C111.7 (7)C39—C40—C41—C421.1 (7)
C9—C10—C11—C120.3 (8)C39—C40—C41—C44179.4 (5)
C9—C10—C11—C15178.6 (5)C40—C41—C42—C370.7 (7)
C10—C11—C12—C130.8 (8)C44—C41—C42—C37179.8 (4)
C15—C11—C12—C13179.1 (5)O7—C37—C42—C41177.2 (4)
C11—C12—C13—C140.8 (7)C38—C37—C42—C410.3 (6)
C11—C12—C13—C16175.1 (5)C38—C39—C43—F25151.1 (4)
O3—C9—C14—C13179.2 (4)C38—C39—C43—F2690.1 (5)
C10—C9—C14—C133.3 (7)C38—C39—C43—F2728.8 (6)
C12—C13—C14—C92.9 (7)C40—C39—C43—F2532.4 (6)
C16—C13—C14—C9173.1 (4)C40—C39—C43—F2686.4 (6)
C10—C11—C15—F791.5 (14)C40—C39—C43—F27154.8 (5)
C10—C11—C15—F825.0 (12)C40—C41—C44—F28159.5 (11)
C10—C11—C15—F9143.7 (9)C40—C41—C44—F2975.5 (10)
C10—C11—C15—F7A133.8 (13)C40—C41—C44—F3040.4 (9)
C10—C11—C15—F8A12 (2)C40—C41—C44—F28A146.6 (12)
C10—C11—C15—F9A113.8 (16)C40—C41—C44—F29A30.3 (15)
C12—C11—C15—F786.8 (14)C40—C41—C44—F30A97.1 (15)
C12—C11—C15—F8156.6 (11)C42—C41—C44—F2820.0 (12)
C12—C11—C15—F937.9 (11)C42—C41—C44—F29105.0 (10)
C12—C11—C15—F7A44.5 (14)C42—C41—C44—F30139.1 (8)
C12—C11—C15—F8A166.6 (19)C42—C41—C44—F28A33.8 (13)
C12—C11—C15—F9A67.8 (16)C42—C41—C44—F29A150.2 (14)
C12—C13—C16—F1018.6 (8)C42—C41—C44—F30A82.4 (15)
C12—C13—C16—F11148.2 (5)O7—B5—O8—B6114.5 (4)
C12—C13—C16—F1296.8 (6)B6iii—B5—O8—B612.0 (6)
C14—C13—C16—F10165.5 (5)N3—B5—O8—B6137.2 (4)
C14—C13—C16—F1135.9 (7)B5—O8—B6—B5iii13.4 (7)
C14—C13—C16—F1279.1 (6)B5—O8—B6—O9168.8 (4)
O1—B1—N1—C1770.3 (4)B5iii—B6—O9—C45177.0 (4)
O1—B1—N1—C18163.3 (3)O8—B6—O9—C450.9 (6)
O2—B1—N1—C1744.2 (4)B6—O9—C45—C46128.1 (5)
O2—B1—N1—C1882.2 (4)B6—O9—C45—C5054.3 (6)
B2i—B1—N1—C17168.8 (3)O9—C45—C46—C47178.2 (4)
B2i—B1—N1—C1842.4 (5)C50—C45—C46—C470.6 (7)
O5—B3—O4—C1974.8 (5)C45—C46—C47—C480.2 (8)
B4ii—B3—O4—C1951.9 (5)C45—C46—C47—C51179.1 (5)
N2—B3—O4—C19175.8 (3)C46—C47—C48—C490.1 (8)
B3—O4—C19—C2061.6 (5)C51—C47—C48—C49179.0 (5)
B3—O4—C19—C24121.6 (4)C47—C48—C49—C500.5 (7)
O4—C19—C20—C21178.0 (4)C47—C48—C49—C52176.2 (5)
C24—C19—C20—C211.4 (6)C48—C49—C50—C450.9 (7)
C19—C20—C21—C221.1 (7)C52—C49—C50—C45175.9 (5)
C19—C20—C21—C25176.5 (4)O9—C45—C50—C49178.5 (4)
C20—C21—C22—C230.1 (7)C46—C45—C50—C490.9 (7)
C25—C21—C22—C23177.7 (4)C46—C47—C51—F317.3 (13)
C21—C22—C23—C241.0 (7)C46—C47—C51—F32138.0 (10)
C21—C22—C23—C26179.5 (5)C46—C47—C51—F33111.2 (9)
O4—C19—C24—C23177.2 (4)C46—C47—C51—F31A61.6 (12)
C20—C19—C24—C230.5 (7)C46—C47—C51—F32A178.3 (12)
C22—C23—C24—C190.7 (7)C46—C47—C51—F33A50.4 (14)
C26—C23—C24—C19179.2 (4)C48—C47—C51—F31173.8 (12)
C20—C21—C25—F1318.1 (6)C48—C47—C51—F3243.1 (11)
C20—C21—C25—F14137.3 (4)C48—C47—C51—F3367.7 (10)
C20—C21—C25—F15104.4 (5)C48—C47—C51—F31A119.5 (12)
C22—C21—C25—F13164.3 (4)C48—C47—C51—F32A2.8 (14)
C22—C21—C25—F1445.0 (6)C48—C47—C51—F33A128.5 (13)
C22—C21—C25—F1573.2 (6)C48—C49—C52—F3453.3 (12)
C22—C23—C26—F1613.2 (9)C48—C49—C52—F3563.9 (12)
C22—C23—C26—F17127.8 (7)C48—C49—C52—F36174.2 (8)
C22—C23—C26—F18113.2 (9)C48—C49—C52—F34A128.4 (16)
C22—C23—C26—F16A48.2 (10)C48—C49—C52—F35A4.9 (16)
C22—C23—C26—F17A69.7 (13)C48—C49—C52—F36A108.8 (14)
C22—C23—C26—F18A164.1 (11)C50—C49—C52—F34129.9 (10)
C24—C23—C26—F16168.3 (7)C50—C49—C52—F35112.9 (11)
C24—C23—C26—F1753.7 (8)C50—C49—C52—F369.1 (10)
C24—C23—C26—F1865.3 (10)C50—C49—C52—F34A54.8 (16)
C24—C23—C26—F16A130.3 (9)C50—C49—C52—F35A178.3 (15)
C24—C23—C26—F17A111.8 (13)C50—C49—C52—F36A68.0 (14)
C24—C23—C26—F18A14.4 (12)O7—B5—N3—C53166.1 (3)
O4—B3—O5—B4122.8 (4)O7—B5—N3—C5466.9 (4)
B4ii—B3—O5—B47.4 (6)O8—B5—N3—C5380.7 (4)
N2—B3—O5—B4131.9 (4)O8—B5—N3—C5446.4 (5)
B3—O5—B4—B3ii8.4 (6)B6iii—B5—N3—C5344.2 (4)
B3—O5—B4—O6173.8 (3)B6iii—B5—N3—C54171.2 (3)
B3ii—B4—O6—C27176.8 (3)C55—C56—O10—C57159.1 (13)
O5—B4—O6—C271.1 (6)C55—C56—O10—C57A168.7 (11)
B4—O6—C27—C2856.9 (5)C56—O10—C57—C58162 (2)
B4—O6—C27—C32125.8 (4)C57A—O10—C57—C5843 (2)
O6—C27—C28—C29178.1 (4)C56—O10—C57A—C58A108 (2)
C32—C27—C28—C290.8 (6)C57—O10—C57A—C58A39.5 (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) top
D—H···AD—HH···AD···AD—H···A
N1—H1···O70.931.962.833 (4)155
N2—H2···O100.932.062.961 (6)163
N3—H3···O10.932.102.988 (4)160

Experimental details

Crystal data
Chemical formulaC36H26B4F24N2O6·0.667C4H10O
Mr1131.24
Crystal system, space groupTriclinic, P1
Temperature (K)160
a, b, c (Å)14.8006 (10), 15.1969 (10), 18.1644 (12)
α, β, γ (°)79.708 (2), 67.589 (2), 71.879 (2)
V3)3581.3 (4)
Z3
Radiation typeMo Kα
µ (mm1)0.17
Crystal size (mm)0.54 × 0.46 × 0.35
Data collection
DiffractometerBruker SMART 1K CCD area-detector
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
21840, 12279, 6698
Rint0.038
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.069, 0.204, 0.93
No. of reflections12279
No. of parameters1295
No. of restraints2645
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.73, 0.54

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SHELXTL (Sheldrick, 2005), SHELXTL and local programs.

Selected geometric parameters (Å, º) top
B1—O11.507 (5)B3—N21.616 (5)
B1—O21.459 (5)B4—O51.343 (5)
B1—B2i1.737 (6)B4—O61.404 (6)
B1—N11.592 (6)B5—O71.503 (6)
B2—O21.356 (5)B5—O81.470 (5)
B2—O31.390 (5)B5—B6iii1.724 (7)
B3—O41.483 (6)B5—N31.601 (6)
B3—O51.474 (6)B6—O81.343 (5)
B3—B4ii1.741 (7)B6—O91.409 (5)
O1—B1—O2109.7 (3)B3—O4—C19122.7 (3)
O1—B1—B2i113.1 (3)B3—O5—B4124.4 (4)
O1—B1—N1100.8 (3)B3ii—B4—O5123.8 (4)
O2—B1—B2i112.9 (3)B3ii—B4—O6119.4 (4)
O2—B1—N1106.6 (3)O5—B4—O6116.7 (4)
B2i—B1—N1113.0 (3)O7—B5—O8108.3 (3)
B1—O2—B2124.3 (3)O7—B5—B6iii113.5 (3)
B1i—B2—O2122.8 (4)O7—B5—N3101.3 (3)
B1i—B2—O3120.5 (3)O8—B5—B6iii112.8 (3)
O2—B2—O3116.7 (3)O8—B5—N3106.7 (3)
O4—B3—O5107.8 (4)B6iii—B5—N3113.4 (4)
O4—B3—B4ii117.5 (3)B5—O8—B6121.6 (3)
O4—B3—N299.4 (3)B5iii—B6—O8124.4 (4)
O5—B3—B4ii111.4 (3)B5iii—B6—O9118.4 (4)
O5—B3—N2105.2 (3)O8—B6—O9117.2 (4)
B4ii—B3—N2114.4 (3)
Symmetry codes: (i) x, y, z+1; (ii) x+1, y+1, z; (iii) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···O70.931.962.833 (4)155
N2—H2···O100.932.062.961 (6)163
N3—H3···O10.932.102.988 (4)160
 

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