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Crystal structure of a binuclear mixed-valence ytterbium complex containing a 2-anthracene-substituted phenoxide ligand

aDepartment of Chemistry, University of Victoria, PO Box 1700 Stn CSC, Victoria, BC, V8W 2Y2, Canada, and bSchool of Chemistry, Trinity College Dublin, University of Dublin, Dublin 2, Ireland
*Correspondence e-mail: djberg@uvic.ca

Edited by H. Stoeckli-Evans, University of Neuchâtel, Switzerland (Received 14 August 2019; accepted 17 August 2019; online 23 August 2019)

Reaction of 2-(anthracen-9-yl)phenol (HOPhAn, 1) with divalent Yb[N(SiMe3)2]2·2THF in THF–toluene mixtures affords the mixed-valence YbII–YbIII dimer {[2-(anthracen-9-yl)phenolato-κO]bis­(tetra­hydro­furan)­ytterbium(III)}-tris­[μ-2-(anthracen-9-yl)phenolato]-κ4O:O;κO:1,2-η,κO-{[2-(anthracen-9-yl)phenolato-κO]ytterbium(II)} toluene tris­olvate, [Yb2(C20H13O)5(C4H8O)2]·3C7H7 or [YbIII(THF)2(OPhAn)](μ-OPhAn)3[YbII(OPhAn)]·3C7H7 (2), as the major product. It crystallized as a toluene tris­olvate. The Yb—O bond lengths in the crystal structure of this dimer clearly identify the YbII and YbIII centres. Inter­estingly, the formally four-coordinate YbII centre shows a close contact with one anthracene C—C bond of a bridging OPhAn ligand, bringing the formal coordination number to five.

1. Chemical context

One of the classical methods for introducing ligands into the metal coordination sphere in lanthanide chemistry is by a protonolysis or acid–base reaction that eliminates a suitable protonated ligand from the coordination sphere. The advantage of this method is that it avoids the formation of additional complexes (`ate' salt complexes) often favoured during metathesis reactions (Fig. 1[link]) (Evans, 2000[Evans, W. J. (2000). Coord. Chem. Rev. 206-207, 263-283.]; Volker et al., 2019[Volker, L., Liebing, P., Engelhardt, F., Stein, F., Kuehling, M., Schroeder, L. & Edelmann, F. T. (2019). J. Coord. Chem. 72, 1-34.]). However, in the case of divalent ytterbium, the metal is a relatively good reducing agent that can lead to competing redox chemistry with the formation of unexpected trivalent ytterbium products (Kagan & Namy, 1984[Kagan, H. B. & Namy, J. L. (1984). Handb. Chem. Phys. Rare Earths, 6, 52.]). We have observed that these redox reactions become more problematic the more acidic the incoming `acid' is. In the case of alcohols and phenols, reduction of the O—H bond is sometimes observed but there are also instances where the product remains divalent (Delbridge et al., 2007[Delbridge, E. E., Dugah, D. T., Nelson, C. R., Skelton, B. W. & White, A. H. (2007). Dalton Trans. pp. 143-153.]; Binda et al., 2008[Binda, P. L., Delbridge, E. E., Dugah, D. T., Skelton, B. W. & White, A. H. (2008). Z. Anorg. Allg. Chem. 634, 325-334.]). In the case of 2-(anthracen-9-yl)phenol (HOPhAn) discussed here, partial O—H reduction is observed, resulting in a mixed-valence YbII–YbIII dimer featuring bridging aryl­oxides.

[Scheme 1]
[Figure 1]
Figure 1
A comparison of the typical outcomes of metathesis with MY (e.g. M = Na+ and Y = anionic ligand) versus protonolysis with HY (where HY is a stronger acid than HX) in lanthanide reactions.

2. Structural commentary

The structure of complex 2 (without the three toluenes of solvation) is shown in Fig. 2[link]. The inner coordination environment is depicted in Figs. 3[link] and 4[link]. In Fig. 3[link], the anthracene groups have been removed for clarity, except for the 9-anthracene C atoms. In Fig. 4[link], the structure has been further simplified by removing all of the PhAn C atoms except that directly attached to the phenoxide O atom. In both Figs. 3[link] and 4[link], all the C atoms of the PhAn ligand that show close contacts with Yb2 through atoms C18d and C19d are depicted.

[Figure 2]
Figure 2
The mol­ecular structure of complex 2, with partial atom labelling and displacement ellipsoids drawn at the 30% probability level (as also for Figs. 3[link] and 4[link]). For clarity, the toluene mol­ecules of solvation and H atoms have been omitted in this and other figures. Only the major-disorder partner is shown for THF mol­ecule O6a/C21a–C24a and the OPhAn ligand C1e–C20e.
[Figure 3]
Figure 3
A simplified view of complex 2, removing all anthracene C atoms except those attached to the phenyl rings or part of the weakly inter­acting anthracene unit.
[Figure 4]
Figure 4
A view of the inner coordination sphere of complex 2. Only the phenoxide C atom attached to an O atom is shown for all ligands, except for that of the coordinated anthracene group.

The two Yb centres in 2 are connected [Yb1⋯Yb2 = 3.2587 (7) Å; Table 1[link]] by three bridging OPhAn aryl­oxides and each Yb atom is also bound to two terminal aryl­oxides. Atom Yb1 is further coordinated by two THF ligands, bringing the coordination number to 6, while Yb2 shows the aforementioned close contacts with C18d and C19d for a coordination number of 5 (taking the C18d—C19d bond as occupying the fifth coordination site). Based on the stoichiometry, 2 is expected to be a YbII/YbIII mixed-valence complex. Selected bond lengths and angles and close contacts between Yb2 and the C atoms of one anthracene group are listed in Table 1[link]. The substanti­ally shorter terminal and bridging Yb1—OPhAn distances [terminal: 2.077 (3) Å; bridging: 2.191 (3)–2.236 (3) Å] compared to Yb2—OPhAn [terminal: 2.165 (3) Å; bridging: 2.352 (3)–2.416 (3) Å] indicate that Yb1 is trivalent, while Yb2 is divalent.

Table 1
Selected geometric parameters (Å, °)

Yb1—Yb2 3.2587 (7) Yb2—O1 2.413 (3)
Yb1—O1 2.191 (3) Yb2—O2 2.352 (3)
Yb1—O2 2.236 (3) Yb2—O4 2.165 (3)
Yb1—O3 2.077 (3) Yb2—O7 2.416 (3)
Yb1—O5 2.306 (3) Yb2—C18D 3.190 (3)
Yb1—O6A 2.309 (6) Yb2—C19D 2.970 (3)
Yb1—O7 2.229 (3)    
       
O1—Yb1—O2 82.10 (11) O7—Yb1—O5 103.45 (11)
O1—Yb1—O5 86.34 (12) O7—Yb1—O6A 82.0 (3)
O1—Yb1—O7 77.59 (12) O1—Yb2—O7 69.99 (10)
O1—Yb1—O6A 158.2 (3) O2—Yb2—O1 75.17 (10)
O2—Yb1—O5 168.04 (11) O2—Yb2—O7 71.36 (11)
O2—Yb1—O6A 100.6 (5) O4—Yb2—O1 137.75 (12)
O3—Yb1—O1 106.85 (12) O4—Yb2—O2 147.05 (12)
O3—Yb1—O2 94.92 (12) O4—Yb2—O7 115.61 (11)
O3—Yb1—O5 85.50 (12) Yb1—O1—Yb2 89.98 (11)
O3—Yb1—O7 170.39 (12) Yb1—O2—Yb2 90.47 (11)
O3—Yb1—O6A 94.5 (3) Yb1—O7—Yb2 88.99 (11)
O5—Yb1—O6A 91.2 (5) C1A—O3—Yb1 162.0 (3)
O7—Yb1—O2 77.07 (11) C1C—O4—Yb2 166.3 (3)

For ytterbium, the Cambridge Structural Database (CSD, Version 5.38, last update November 2018; Groom et al., 2016[Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171-179.]) lists 10 bridging and 88 terminal structures containing nonchelating aryl­oxides. These structures represent both YbII and YbIII oxidation states but there is only one structure containing a bridging aryl­oxide that contains both YbII and YbIII in a mixed-valence complex (Deacon et al., 2009[Deacon, G. B., Junk, P. C. & Moxey, G. J. (2009). Chem. Asian J. 4, 1717-1728.]). The supporting information (CSD search S1) lists the CSD refcodes and references of structures containing Yb terminal and bridging nonchelating aryl­oxides used in the structural discussion below.

The terminal and bridging distances for Yb1 compare well with other six-coordinate trivalent Yb aryl­oxides (terminal: 2.023–2.258, median 2.077 Å; bridging: 2.215–2.246, median 2.240 Å).

The terminal and bridging distances for Yb2 also agree fairly well with other five-coordinate divalent Yb aryl­oxides (terminal: 2.168–2.233, median 2.215 Å; bridging: 2.245–2.356, median 2.309 Å).

The terminal Yb2—OPhAn distance is at the short end of the observed range, while the bridging distance is somewhat longer than expected based on literature comparisons (see S1 in the supporting information).

The Yb1—O(THF) distances [2.306 (3) and 2.309 (6) Å] are typical of six-coordinate YbIII—O(THF) bond lengths (2.251–2.509 Å; median 2.342 Å) and indicate that the Yb centre is not overly crowded (see CSD search S1 in the supporting information). The most noteworthy feature in the structure of 2 is the presence of a close contact between two anthracene C atoms of one bridging OPhAn ligand and Yb2 [Yb2—C18d = 3.190 (3) Å and Yb2—C19d = 2.970 (3) Å]. This is well within the wide range recognized for weak YbII–arene inter­actions (2.795–3.651 Å, median 2.98 Å) after correction to five-coordination.

It appears that the YbII centre prefers to satisfy its electron deficiency by coordination of an anthracene π-bond (or the anthracene C—H bonds) rather than coordinating a further mol­ecule of THF.

3. Supra­molecular features

The only noteworthy inter­actions observable in the crystal structure of complex 2 are C—H⋯π inter­actions, both intra- and inter­molecular (see Table S2 in the supporting information). Inter­stitial space is filled with three toluene mol­ecules of solvation (all disordered over two positions; see §5, Refinement).

4. Synthesis and crystallization

4.1. Materials and instrumentation

All solvents were purchased from Sigma–Aldrich Chemicals and dried by distillation from sodium under nitro­gen. The 2-(anthracen-9-yl)phenol was purified by recrystallization from hot toluene, while Yb[N(SiMe)3]2(THF)2 was prepared by analogy to the procedure of Hitchcock et al. (2002[Hitchcock, P. B., Khvostok, A. V., Lappert, M. F. & Protchenko, A. V. (2002). J. Organomet. Chem. 647, 198-204.]) using NaN(SiMe3)2 and YbI2(THF)x, and recrystallized from hot hexane. NMR spectra were recorded on a Bruker AV III 300 MHz Spectrometer in sealable Teflon-valved tubes and were referenced to residual solvent resonances. The line widths at half maximum (ν1/2 in Hz) were measured for all paramagnetic resonances and are reported below. Elemental analyses were performed by Canadian Microanalytical Ltd.

4.2. Synthesis of complex 2

The reaction scheme for the synthesis of complex 2 is illustrated in Fig. 5[link]. A solution of 2-(anthracen-9-yl)phenol (0.100 g, 0.370 mmol) in THF (10 ml) was prepared in a glove-box and added by Pasteur pipette to a vigorously stirred solution of Yb[N(SiMe)3]2(THF)2 (0.078 g, 0.12 mmol) in toluene (10 ml). The deep-orange solution darkened to red on stirring overnight. The solution was filtered through Celite on a sintered glass frit and the filtrate was evaporated to dryness under reduced pressure. The red solid was recrystallized from a mixture of toluene and hexane at 143 K, yielding deep-orange crystals (yield 0.079 g, 62%). 1H NMR (C6D6, 300 MHz, 296 K): δ 88.4 (6H, ν1/2 = 700 Hz), 49.4 (3H, overlaps next resonance), 47.9 (6H, ν1/2 = 350 Hz, overlaps previous resonance), 12.86 (2H, ν1/2 = 9 Hz), 11.70 (4H, ν1/2 = 12 Hz), 10.93 (4H, ν1/2 = 12 Hz), 10.00 (4H, ν1/2 = 25 Hz), 9.30 (4H, ν1/2 = 70 Hz), 1.26 (2H, t), 0.96 (2H, t), −2.77 (3H, ν1/2 = 100 Hz), −3.89 (2H, ν1/2 = 14 Hz), −5.38 (2H, ν1/2 = 20 Hz), −11.2 (6H, ν1/2 ∼ 150 Hz, overlaps next resonance), −11.4 (6H, ν1/2 ∼ 300 Hz, overlaps previous resonance), −16.0 (3H, ν1/2 = 140 Hz), −24.4 (3H, ν1/2 = 800 Hz), −77.2 (3H, ν1/2 = 600 Hz). Analysis calculated for C129H105O7Yb2 (%): C 73.30, H 5.01; found: C 72.55, H 4.87.

[Figure 5]
Figure 5
The reaction scheme for the synthesis of complex 2.

5. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2[link]. The C-bound H atoms were included in calculated positions and treated as riding atoms: C—H = 0.95–0.99 Å, with Uiso(H) = 1.5Ueq(C) for methyl H atoms and 1.2Ueq(C) for other H atoms.

Table 2
Experimental details

Crystal data
Chemical formula [Yb2(C20H13O)5(C4H8O)2]·3C7H7
Mr 2113.20
Crystal system, space group Monoclinic, P21/c
Temperature (K) 83
a, b, c (Å) 14.4612 (7), 20.8473 (10), 32.0864 (15)
β (°) 95.508 (1)
V3) 9628.6 (8)
Z 4
Radiation type Mo Kα
μ (mm−1) 1.99
Crystal size (mm) 0.4 × 0.37 × 0.1
 
Data collection
Diffractometer Bruker SMART CCD area detector
Absorption correction Multi-scan (SADABS; Bruker, 2002[Bruker (2002). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.])
Tmin, Tmax 0.729, 0.826
No. of measured, independent and observed [I > 2σ(I)] reflections 109364, 22107, 15925
Rint 0.067
(sin θ/λ)max−1) 0.650
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.048, 0.115, 1.03
No. of reflections 22107
No. of parameters 1480
No. of restraints 1509
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 2.20, −0.93
Computer programs: SMART (Bruker, 2002[Bruker (2002). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]), SAINT (Bruker, 2002[Bruker (2002). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]), SHELXS (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]), SHELXL (Sheldrick, 2015[Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.]) and OLEX2 (Dolomanov et al., 2009[Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.]).

One bridging ligand, O7/C1e–C20e:O7/C1f–C20f, was disordered and modelled in two positions, with an occupancy ratio of 0.533 (3):0.467 (3), using rigid groups and restraints. A metal-coordinated THF mol­ecule, O6a/C21a–C24a:O6b/C21b–C24b, is also disordered and was modelled in two positions, with an occupancy ratio of 0.542 (9):0.458 (9), using restraints. Three toluene solvent mol­ecules are also present and are all disordered over two positions; they were modelled with rigid groups and restraints; the C29 and C43 toluene mol­ecules were modelled at 50% occupancy each and the C36 toluene mol­ecule was modelled with an occupancy ratio of 0.682 (9):0.318 (9).

The largest peak in the final difference electron density synthesis is near atom Yb1 and the largest hole is near atom C19d; the r.m.s. deviation is 0.11 e Å−3.

Supporting information


Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXS (Sheldrick, 2008); program(s) used to refine structure: SHELXL (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

{[2-(Anthracen-9-yl)phenolato-κO]bis(tetrahydrofuran)ytterbium(III)}-tris[µ-2-(anthracen-9-yl)phenolato]-κ2O:O;κ2O:O;κO:1,2-η,κO]-{[2-(anthracen-9-yl)phenolato-κO]ytterbium(II)} toluene trisolvate top
Crystal data top
[Yb2(C20H13O)5(C4H8O)2]·3C7H7F(000) = 4300
Mr = 2113.20Dx = 1.458 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 14.4612 (7) ÅCell parameters from 9535 reflections
b = 20.8473 (10) Åθ = 2.3–29.7°
c = 32.0864 (15) ŵ = 1.99 mm1
β = 95.508 (1)°T = 83 K
V = 9628.6 (8) Å3Fragment, orange
Z = 40.4 × 0.37 × 0.1 mm
Data collection top
Bruker SMART CCD area detector
diffractometer
22107 independent reflections
Parallel, graphite monochromator15925 reflections with I > 2σ(I)
Detector resolution: 8.3 pixels mm-1Rint = 0.067
phi and ω scansθmax = 27.5°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1818
Tmin = 0.729, Tmax = 0.826k = 2727
109364 measured reflectionsl = 4141
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.048H-atom parameters constrained
wR(F2) = 0.115 w = 1/[σ2(Fo2) + (0.046P)2 + 19.2482P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.002
22107 reflectionsΔρmax = 2.20 e Å3
1480 parametersΔρmin = 0.93 e Å3
1509 restraints
Special details top

Experimental. The data collection nominally covered a full sphere of reciprocal space by a combination of 5 sets of ω scans each set at different φ and/or 2θ angles and each scan (5 s exposure) covering -0.3° degrees in ω. The crystal to detector distance was 5.035 cm.

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

Refinement. One bridging ligand O7-C1E-C20E/O7-C1F-C20F was disordered and modelled in two positions with occupancies 53:47% using rigid groups and restraints (SADI, SIMU). A metal coordinated THF is also disordered and modelled in two positions with occupancy 54:46% using restraints (SADI, SIMU). Three toluene solvent molecules are also present and they are all disordered over two positions and modelled with rigid groups and restraints (SIMU). C29 and C43 toluene molecules were modelled at 50% occupancy each and the C36 toluene was modelled at 68:32%.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Yb10.18124 (2)0.71235 (2)0.43346 (2)0.02267 (6)
Yb20.29037 (2)0.79160 (2)0.36561 (2)0.03018 (6)
O10.1748 (2)0.70802 (14)0.36503 (9)0.0283 (7)
O20.3311 (2)0.73221 (14)0.42697 (9)0.0258 (7)
O30.2033 (2)0.61927 (14)0.45529 (10)0.0299 (7)
O40.3243 (2)0.87059 (15)0.32598 (10)0.0342 (8)
O50.0260 (2)0.68505 (14)0.42582 (11)0.0310 (7)
O70.1808 (2)0.81575 (14)0.41572 (11)0.0316 (7)
C1A0.2202 (3)0.5562 (2)0.45664 (14)0.0230 (9)
C1B0.4010 (3)0.6888 (2)0.43332 (13)0.0243 (9)
C1C0.3547 (3)0.9243 (2)0.31022 (15)0.0312 (11)
C1D0.1103 (3)0.7079 (2)0.33159 (14)0.0293 (10)
C2A0.2194 (3)0.5200 (2)0.42007 (14)0.0281 (10)
H2A0.2055980.5403540.3937080.034*
C2B0.3910 (3)0.6280 (2)0.41576 (13)0.0262 (10)
H2B0.3363060.6179160.3982070.031*
C2C0.3508 (4)0.9822 (2)0.33235 (16)0.0382 (12)
H2C0.3257190.9824940.3586450.046*
C2D0.0412 (3)0.7548 (2)0.32733 (16)0.0337 (11)
H2D0.0378270.7859290.3487790.040*
C3A0.2383 (3)0.4554 (2)0.42154 (15)0.0292 (10)
H3A0.2402080.4322510.3961340.035*
C3B0.4589 (4)0.5823 (2)0.42333 (15)0.0344 (11)
H3B0.4506230.5408270.4113140.041*
C3C0.3830 (4)1.0389 (3)0.31651 (19)0.0454 (14)
H3C0.3793861.0774550.3320310.055*
C3D0.0224 (3)0.7567 (3)0.29232 (17)0.0404 (13)
H3D0.0686750.7891890.2898120.048*
C4A0.2543 (3)0.4237 (2)0.45887 (16)0.0297 (10)
H4A0.2652210.3787990.4596150.036*
C4B0.5393 (4)0.5966 (2)0.44839 (17)0.0398 (13)
H4B0.5857610.5648450.4544170.048*
C4C0.4201 (4)1.0401 (3)0.27849 (18)0.0483 (15)
H4C0.4418891.0791020.2676230.058*
C4D0.0191 (4)0.7118 (3)0.26110 (17)0.0447 (14)
H4D0.0633240.7129570.2372120.054*
C5A0.2542 (3)0.4586 (2)0.49543 (15)0.0265 (10)
H5A0.2645270.4367750.5214600.032*
C5B0.5512 (4)0.6578 (2)0.46455 (16)0.0365 (12)
H5B0.6066860.6676610.4816400.044*
C5C0.4250 (4)0.9832 (3)0.25653 (17)0.0381 (12)
H5C0.4510280.9836820.2304390.046*
C5D0.0488 (4)0.6650 (3)0.26468 (15)0.0390 (13)
H5D0.0511380.6340670.2430420.047*
C6A0.2396 (3)0.5247 (2)0.49552 (13)0.0224 (9)
C6B0.4846 (3)0.7051 (2)0.45660 (14)0.0287 (10)
C6C0.3934 (3)0.9256 (2)0.27131 (15)0.0296 (10)
C6D0.1142 (3)0.6624 (2)0.29973 (15)0.0321 (11)
C7A0.2433 (3)0.5583 (2)0.53633 (14)0.0262 (10)
C7B0.5042 (3)0.7732 (2)0.46942 (15)0.0278 (10)
C7C0.4006 (3)0.8661 (2)0.24624 (14)0.0296 (10)
C7D0.1882 (4)0.6123 (2)0.30329 (14)0.0356 (12)
C8A0.1610 (3)0.5697 (2)0.55534 (14)0.0254 (10)
C8B0.5094 (3)0.7924 (2)0.51160 (15)0.0305 (10)
C8C0.4885 (3)0.8407 (3)0.23907 (15)0.0357 (12)
C8D0.1647 (4)0.5464 (2)0.30659 (15)0.0424 (14)
C9A0.0715 (3)0.5564 (2)0.53416 (15)0.0282 (10)
H9A0.0672870.5397310.5064800.034*
C9B0.4927 (4)0.7499 (2)0.54503 (16)0.0360 (12)
H9B0.4790510.7061230.5388450.043*
C9C0.5740 (4)0.8687 (3)0.25642 (18)0.0495 (15)
H9C0.5731420.9068880.2725770.059*
C9D0.0715 (5)0.5249 (3)0.30686 (17)0.0554 (17)
H9D0.0227880.5556320.3051540.067*
C10A0.0073 (3)0.5668 (2)0.55266 (17)0.0370 (12)
H10A0.0658920.5566580.5382180.044*
C10B0.4959 (4)0.7701 (3)0.58521 (17)0.0411 (13)
H10B0.4837520.7407000.6066500.049*
C10C0.6576 (4)0.8405 (4)0.2497 (2)0.070 (2)
H10C0.7138980.8592790.2616760.084*
C10D0.0501 (6)0.4618 (3)0.3095 (2)0.074 (2)
H10D0.0127090.4487020.3099590.089*
C11A0.0025 (4)0.5928 (3)0.59322 (18)0.0494 (15)
H11A0.0581330.6013870.6057550.059*
C11B0.5171 (4)0.8350 (3)0.59548 (18)0.0467 (14)
H11B0.5194440.8488870.6237590.056*
C11C0.6610 (5)0.7844 (4)0.2256 (3)0.073 (2)
H11C0.7195160.7660080.2214140.088*
C11D0.1212 (7)0.4163 (3)0.3115 (2)0.079 (3)
H11D0.1053180.3721350.3120910.095*
C12A0.0811 (4)0.6056 (3)0.61464 (17)0.0460 (14)
H12A0.0827920.6224120.6422210.055*
C12B0.5342 (4)0.8771 (2)0.56509 (17)0.0408 (13)
H12B0.5484620.9203130.5725440.049*
C12C0.5837 (5)0.7568 (3)0.2085 (2)0.0595 (18)
H12C0.5876690.7191330.1920800.071*
C12D0.2109 (7)0.4327 (3)0.31252 (18)0.068 (2)
H12D0.2576410.4005830.3150140.082*
C13A0.1657 (3)0.5946 (2)0.59707 (15)0.0307 (11)
C13B0.5313 (3)0.8585 (2)0.52198 (16)0.0324 (11)
C13C0.4941 (4)0.7833 (3)0.21442 (17)0.0423 (13)
C13D0.2362 (5)0.4995 (3)0.30984 (15)0.0501 (16)
C14A0.2524 (3)0.6079 (2)0.61869 (15)0.0325 (11)
H14A0.2551600.6243430.6463890.039*
C14B0.5465 (3)0.9017 (2)0.49078 (17)0.0359 (12)
H14B0.5607630.9449550.4980530.043*
C14C0.4140 (4)0.7535 (3)0.19803 (16)0.0416 (13)
H14C0.4184570.7159300.1815640.050*
C14D0.3287 (5)0.5190 (3)0.31169 (16)0.0512 (17)
H14D0.3760950.4873540.3146960.061*
C15A0.3344 (3)0.5974 (2)0.60049 (14)0.0257 (10)
C15B0.5416 (3)0.8834 (2)0.44901 (16)0.0322 (11)
C15C0.3274 (4)0.7765 (2)0.20477 (15)0.0365 (12)
C15D0.3543 (4)0.5837 (2)0.30929 (15)0.0392 (13)
C16A0.4228 (3)0.6083 (2)0.62278 (16)0.0334 (11)
H16A0.4264710.6222170.6510740.040*
C16B0.5574 (3)0.9278 (2)0.41616 (18)0.0393 (13)
H16B0.5713590.9712210.4230740.047*
C16C0.2436 (4)0.7443 (3)0.18899 (16)0.0401 (13)
H16C0.2472750.7071690.1720460.048*
C16D0.4480 (4)0.6040 (3)0.31152 (16)0.0469 (15)
H16D0.4959790.5729020.3158080.056*
C17A0.5018 (3)0.5989 (2)0.60417 (16)0.0348 (12)
H17A0.5602830.6057570.6196810.042*
C17B0.5527 (4)0.9092 (3)0.37576 (18)0.0459 (14)
H17B0.5619080.9397130.3545550.055*
C17C0.1596 (4)0.7658 (3)0.19780 (16)0.0405 (13)
H17C0.1050250.7433730.1873910.049*
C17D0.4714 (4)0.6670 (3)0.30769 (16)0.0410 (13)
H17D0.5347430.6796670.3101280.049*
C18A0.4984 (3)0.5790 (2)0.56188 (17)0.0338 (11)
H18A0.5543860.5742060.5489310.041*
C18B0.5342 (4)0.8442 (3)0.36484 (17)0.0393 (12)
H18B0.5324220.8310410.3364190.047*
C18C0.1522 (4)0.8218 (2)0.22252 (15)0.0351 (11)
H18C0.0927130.8361940.2287790.042*
C18D0.3992 (3)0.7138 (2)0.29995 (16)0.0363 (12)
H18D0.4147630.7574510.2959680.044*
C19A0.4149 (3)0.5667 (2)0.53958 (15)0.0285 (10)
H19A0.4135420.5531010.5112700.034*
C19B0.5190 (3)0.8005 (2)0.39515 (16)0.0343 (11)
H19B0.5069150.7571030.3873440.041*
C19C0.2288 (3)0.8547 (2)0.23718 (14)0.0299 (10)
H19C0.2223550.8928800.2527930.036*
C19D0.3086 (3)0.6960 (2)0.29828 (14)0.0310 (11)
H19D0.2615450.7276530.2933170.037*
C20A0.3301 (3)0.5740 (2)0.55821 (14)0.0245 (9)
C20B0.5207 (3)0.8180 (2)0.43816 (16)0.0295 (10)
C20C0.3199 (3)0.8331 (2)0.22963 (14)0.0278 (10)
C20D0.2824 (4)0.6306 (2)0.30381 (13)0.0314 (11)
C250.0049 (4)0.6217 (3)0.41039 (18)0.0445 (14)
H25A0.0405460.5884110.4206010.053*
H25B0.0114920.6210620.3793910.053*
C260.0948 (4)0.6101 (3)0.4266 (2)0.0602 (19)
H26A0.0895710.5747510.4472530.072*
H26B0.1419680.5981510.4034390.072*
C270.1224 (4)0.6716 (3)0.44698 (19)0.0463 (14)
H27A0.1881320.6823690.4383750.056*
H27B0.1134730.6681210.4778790.056*
C280.0584 (3)0.7209 (2)0.43141 (17)0.0355 (11)
H28A0.0851450.7396660.4045790.043*
H28B0.0458560.7557560.4521390.043*
C43A0.2303 (7)0.2770 (4)0.3876 (4)0.078 (3)0.5
H43A0.2853620.2804960.3721090.117*0.5
H43B0.2497170.2742690.4176370.117*0.5
H43C0.1910370.3149700.3820030.117*0.5
C44A0.1795 (5)0.2212 (3)0.3745 (3)0.0789 (16)0.5
C45A0.0830 (5)0.2218 (4)0.3733 (4)0.0774 (18)0.5
H45A0.0520840.2582200.3830740.093*0.5
C46A0.0321 (4)0.1689 (5)0.3579 (4)0.0772 (18)0.5
H46A0.0337880.1693380.3570460.093*0.5
C47A0.0773 (6)0.1155 (4)0.3437 (3)0.0790 (19)0.5
H47A0.0424430.0794260.3331980.095*0.5
C48A0.1736 (6)0.1150 (4)0.3450 (4)0.0818 (19)0.5
H48A0.2045980.0784730.3352650.098*0.5
C49A0.2247 (4)0.1678 (4)0.3604 (3)0.0811 (19)0.5
H49A0.2905710.1673090.3613160.097*0.5
O6A0.1671 (12)0.7551 (5)0.4989 (2)0.0326 (14)0.542 (9)
C1E0.1884 (4)0.8757 (2)0.4304 (2)0.0298 (13)0.533 (3)
C2E0.2801 (3)0.8939 (2)0.4410 (2)0.0311 (13)0.533 (3)
H2E0.3291550.8649800.4367730.037*0.533 (3)
C3E0.3001 (3)0.9543 (2)0.4578 (2)0.0342 (13)0.533 (3)
H3E0.3627610.9667420.4650540.041*0.533 (3)
C4E0.2283 (4)0.9966 (2)0.4640 (2)0.0366 (13)0.533 (3)
H4E0.2419671.0378990.4754640.044*0.533 (3)
C5E0.1366 (3)0.9784 (3)0.4534 (2)0.0352 (13)0.533 (3)
H5E0.0875661.0072940.4575940.042*0.533 (3)
C6E0.1166 (3)0.9180 (3)0.4366 (2)0.0305 (11)0.533 (3)
C7E0.0168 (2)0.8982 (2)0.42281 (11)0.0331 (11)0.533 (3)
C16E0.1504 (3)0.9075 (3)0.32721 (11)0.0493 (14)0.533 (3)
H16E0.2141910.8998310.3187110.059*0.533 (3)
C8E0.0443 (2)0.88209 (19)0.45364 (10)0.0342 (11)0.533 (3)
C9E0.0098 (3)0.8764 (3)0.49673 (10)0.0377 (13)0.533 (3)
H9E0.0532940.8863470.5053370.045*0.533 (3)
C10E0.0681 (3)0.8563 (3)0.52590 (10)0.0424 (14)0.533 (3)
H10E0.0447460.8520800.5544680.051*0.533 (3)
C11E0.1621 (3)0.8421 (3)0.51339 (12)0.0440 (15)0.533 (3)
H11E0.2009390.8271000.5335570.053*0.533 (3)
C12E0.1984 (3)0.8497 (3)0.47227 (13)0.0414 (13)0.533 (3)
H12E0.2623150.8411220.4645240.050*0.533 (3)
C13E0.1401 (2)0.87029 (18)0.44143 (11)0.0384 (11)0.533 (3)
C14E0.1751 (2)0.8800 (2)0.39995 (11)0.0414 (13)0.533 (3)
H14E0.2395500.8743250.3920970.050*0.533 (3)
C15E0.1172 (2)0.89793 (19)0.36992 (10)0.0422 (12)0.533 (3)
C17E0.0947 (4)0.9269 (3)0.29839 (10)0.0534 (14)0.533 (3)
H17E0.1204760.9355750.2706030.064*0.533 (3)
C18E0.0017 (4)0.9347 (3)0.30903 (11)0.0522 (14)0.533 (3)
H18E0.0408790.9459040.2880560.063*0.533 (3)
C19E0.0380 (3)0.9261 (3)0.34878 (12)0.0460 (12)0.533 (3)
H19E0.1027450.9322430.3558570.055*0.533 (3)
C20E0.0206 (2)0.90768 (18)0.38094 (10)0.0386 (12)0.533 (3)
C21A0.1062 (17)0.7393 (8)0.5294 (8)0.0336 (16)0.542 (9)
H21A0.0996300.6921880.5317420.040*0.542 (9)
H21B0.0439470.7582090.5220540.040*0.542 (9)
C22A0.1519 (10)0.7681 (8)0.5713 (6)0.0350 (16)0.542 (9)
H22A0.1185180.8072370.5788080.042*0.542 (9)
H22B0.1508090.7365860.5942970.042*0.542 (9)
C23A0.2433 (11)0.7827 (5)0.5640 (5)0.0378 (15)0.542 (9)
H23A0.2631640.8234780.5779520.045*0.542 (9)
H23B0.2859930.7482020.5749520.045*0.542 (9)
C24A0.2441 (7)0.7882 (5)0.5211 (3)0.0358 (14)0.542 (9)
H24A0.3029180.7703390.5127210.043*0.542 (9)
H24B0.2414580.8341470.5132990.043*0.542 (9)
C29A0.8741 (6)0.0546 (5)0.4107 (2)0.054 (2)0.5
H29A0.9199390.0223670.4042420.081*0.5
H29B0.8448840.0413920.4356520.081*0.5
H29C0.9050950.0960320.4159490.081*0.5
C30A0.8051 (4)0.0605 (3)0.37630 (16)0.0535 (13)0.5
C31A0.8314 (4)0.0589 (4)0.33575 (19)0.0544 (15)0.5
H31A0.8953660.0569820.3312660.065*0.5
C32A0.7641 (5)0.0601 (4)0.30176 (15)0.0512 (16)0.5
H32A0.7819860.0589940.2740450.061*0.5
C33A0.6705 (5)0.0630 (4)0.30839 (19)0.0501 (17)0.5
H33A0.6245260.0637370.2851850.060*0.5
C34A0.6443 (4)0.0647 (4)0.3489 (2)0.0507 (15)0.5
H34A0.5804050.0666720.3534140.061*0.5
C35A0.7117 (5)0.0635 (4)0.38287 (17)0.0517 (15)0.5
H35A0.6938170.0646640.4105850.062*0.5
O6B0.1726 (15)0.7423 (7)0.5023 (2)0.0334 (15)0.458 (9)
C5F0.1475 (4)0.9662 (3)0.4715 (2)0.0332 (14)0.467 (3)
H5F0.0985160.9959340.4737590.040*0.467 (3)
C6F0.1324 (4)0.9115 (3)0.4470 (2)0.0316 (12)0.467 (3)
C1F0.2041 (5)0.8679 (3)0.4437 (2)0.0313 (13)0.467 (3)
C2F0.2909 (4)0.8790 (3)0.4650 (2)0.0311 (13)0.467 (3)
H2F0.3399300.8492290.4627730.037*0.467 (3)
C3F0.3061 (3)0.9336 (3)0.4895 (2)0.0348 (13)0.467 (3)
H3F0.3654400.9412090.5040770.042*0.467 (3)
C4F0.2344 (4)0.9772 (3)0.4928 (2)0.0358 (13)0.467 (3)
H4F0.2447341.0145620.5095700.043*0.467 (3)
C7F0.0397 (2)0.9035 (3)0.42304 (12)0.0324 (11)0.467 (3)
C8F0.0316 (3)0.9164 (2)0.37963 (12)0.0395 (13)0.467 (3)
C9F0.1117 (3)0.9351 (3)0.35855 (15)0.0434 (16)0.467 (3)
H9F0.1706980.9390640.3741120.052*0.467 (3)
C10F0.1032 (4)0.9469 (3)0.31718 (15)0.0489 (16)0.467 (3)
H10F0.1563080.9582970.3035320.059*0.467 (3)
C11F0.0154 (4)0.9425 (3)0.29398 (12)0.0526 (15)0.467 (3)
H11F0.0091590.9534310.2651060.063*0.467 (3)
C12F0.0596 (4)0.9229 (3)0.31230 (11)0.0511 (14)0.467 (3)
H12F0.1167760.9174940.2954960.061*0.467 (3)
C13F0.0561 (3)0.9100 (2)0.35594 (11)0.0462 (12)0.467 (3)
C14F0.1340 (2)0.8919 (3)0.37520 (12)0.0431 (13)0.467 (3)
H14F0.1923090.8884570.3589770.052*0.467 (3)
C15F0.1281 (2)0.8788 (2)0.41792 (13)0.0392 (12)0.467 (3)
C16F0.2071 (3)0.8580 (3)0.43773 (16)0.0411 (13)0.467 (3)
H16F0.2649520.8516990.4215860.049*0.467 (3)
C17F0.1994 (3)0.8471 (3)0.48043 (16)0.0423 (13)0.467 (3)
H17F0.2518090.8319620.4932550.051*0.467 (3)
C18F0.1149 (4)0.8580 (3)0.50526 (13)0.0412 (13)0.467 (3)
H18F0.1114260.8515550.5346770.049*0.467 (3)
C19F0.0371 (3)0.8781 (3)0.48692 (11)0.0376 (12)0.467 (3)
H19F0.0194430.8858280.5037750.045*0.467 (3)
C20F0.0418 (3)0.8872 (2)0.44263 (11)0.0352 (11)0.467 (3)
C21B0.101 (2)0.7283 (10)0.5294 (9)0.0332 (16)0.458 (9)
H21C0.0931240.6813870.5322190.040*0.458 (9)
H21D0.0413450.7474830.5183070.040*0.458 (9)
C22B0.1356 (12)0.7576 (10)0.5704 (7)0.0347 (16)0.458 (9)
H22C0.1220000.7297940.5940900.042*0.458 (9)
H22D0.1075060.8003800.5738920.042*0.458 (9)
C23B0.2472 (13)0.7632 (7)0.5672 (5)0.0372 (15)0.458 (9)
H23C0.2677790.8083270.5709830.045*0.458 (9)
H23D0.2816240.7366830.5890460.045*0.458 (9)
C24B0.2628 (8)0.7424 (6)0.5292 (3)0.0356 (14)0.458 (9)
H24C0.2890720.6984810.5311000.043*0.458 (9)
H24D0.3078950.7708310.5169520.043*0.458 (9)
C29B0.7034 (7)0.0753 (5)0.30219 (18)0.055 (2)0.5
H29D0.7212170.1176450.2923220.083*0.5
H29E0.6355750.0728100.3013800.083*0.5
H29F0.7258050.0420550.2840740.083*0.5
C30B0.7433 (5)0.0659 (3)0.34387 (16)0.0528 (13)0.5
C31B0.8396 (4)0.0661 (4)0.3523 (2)0.0555 (15)0.5
H31B0.8779850.0695400.3299450.067*0.5
C32B0.8794 (4)0.0614 (5)0.3933 (2)0.0601 (17)0.5
H32B0.9451000.0615710.3990460.072*0.5
C33B0.8233 (6)0.0564 (4)0.42596 (18)0.0609 (18)0.5
H33B0.8505820.0531330.4540150.073*0.5
C34B0.7271 (6)0.0561 (4)0.41757 (18)0.0587 (16)0.5
H34B0.6887660.0527280.4398960.070*0.5
C35B0.6872 (4)0.0607 (4)0.3765 (2)0.0538 (15)0.5
H35B0.6215410.0603940.3707970.065*0.5
C43B0.1304 (7)0.0836 (4)0.3527 (4)0.081 (3)0.5
H43D0.0710150.0680670.3610830.121*0.5
H43E0.1810730.0572030.3658980.121*0.5
H43F0.1299040.0807960.3221430.121*0.5
C44B0.1438 (5)0.1484 (3)0.3654 (3)0.0777 (16)0.5
C45B0.0688 (4)0.1905 (4)0.3615 (3)0.0757 (18)0.5
H45B0.0103780.1766390.3484770.091*0.5
C46B0.0794 (6)0.2528 (4)0.3765 (4)0.0775 (18)0.5
H46B0.0281840.2816060.3737890.093*0.5
C47B0.1648 (7)0.2731 (3)0.3955 (3)0.0792 (19)0.5
H47B0.1720370.3157590.4057420.095*0.5
C48B0.2397 (5)0.2311 (4)0.3994 (3)0.0825 (19)0.5
H48B0.2981180.2449250.4124630.099*0.5
C49B0.2292 (4)0.1687 (4)0.3843 (3)0.0801 (19)0.5
H49B0.2804130.1400090.3869740.096*0.5
C36B0.7321 (12)0.7340 (7)0.3380 (6)0.061 (4)0.318 (9)
H36A0.6902950.7509050.3146850.091*0.318 (9)
H36B0.7934970.7537290.3376080.091*0.318 (9)
H36C0.7069380.7439380.3645110.091*0.318 (9)
C37B0.7400 (9)0.6665 (7)0.3337 (5)0.0595 (19)0.318 (9)
C38B0.6967 (11)0.6265 (7)0.3606 (5)0.0584 (19)0.318 (9)
H38B0.6659330.6442850.3827900.070*0.318 (9)
C39B0.6986 (13)0.5604 (7)0.3550 (6)0.058 (2)0.318 (9)
H39B0.6690080.5330620.3733780.070*0.318 (9)
C40B0.7437 (13)0.5343 (7)0.3226 (6)0.060 (2)0.318 (9)
H40B0.7449010.4891500.3187890.072*0.318 (9)
C41B0.7870 (13)0.5743 (8)0.2958 (6)0.061 (2)0.318 (9)
H41B0.8178000.5565260.2736350.073*0.318 (9)
C42B0.7852 (11)0.6404 (8)0.3014 (5)0.061 (2)0.318 (9)
H42B0.8150300.6677620.2831700.073*0.318 (9)
C36A0.8116 (6)0.5568 (4)0.2732 (2)0.071 (3)0.682 (9)
H36D0.7642530.5499130.2496350.106*0.682 (9)
H36E0.8392550.5155040.2821320.106*0.682 (9)
H36F0.8600640.5852520.2644080.106*0.682 (9)
C37A0.7700 (4)0.5852 (3)0.3070 (2)0.0593 (18)0.682 (9)
C38A0.7716 (5)0.6516 (3)0.3114 (2)0.0612 (18)0.682 (9)
H38A0.8040670.6772620.2931390.073*0.682 (9)
C39A0.7257 (6)0.6804 (3)0.3426 (3)0.0604 (18)0.682 (9)
H39A0.7266640.7257160.3456580.072*0.682 (9)
C40A0.6782 (5)0.6428 (4)0.3694 (2)0.0575 (18)0.682 (9)
H40A0.6467220.6625410.3906860.069*0.682 (9)
C41A0.6767 (6)0.5765 (4)0.3649 (2)0.0573 (19)0.682 (9)
H41A0.6443260.5508610.3832260.069*0.682 (9)
C42A0.7228 (5)0.5477 (3)0.3337 (2)0.0580 (18)0.682 (9)
H42A0.7219250.5024090.3307590.070*0.682 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Yb10.02982 (11)0.01947 (9)0.01901 (10)0.00670 (8)0.00379 (7)0.00032 (8)
Yb20.03577 (12)0.02727 (11)0.02896 (12)0.00081 (9)0.01064 (9)0.00974 (9)
O10.0348 (18)0.0316 (17)0.0184 (16)0.0016 (14)0.0016 (13)0.0015 (13)
O20.0285 (17)0.0243 (15)0.0246 (17)0.0046 (13)0.0026 (13)0.0006 (13)
O30.0414 (19)0.0247 (16)0.0229 (17)0.0058 (14)0.0004 (14)0.0069 (13)
O40.047 (2)0.0305 (17)0.0273 (18)0.0004 (15)0.0120 (15)0.0082 (14)
O50.0337 (18)0.0226 (15)0.037 (2)0.0062 (14)0.0064 (15)0.0049 (14)
O70.0348 (18)0.0205 (15)0.041 (2)0.0051 (13)0.0140 (15)0.0025 (14)
C1A0.021 (2)0.022 (2)0.026 (2)0.0062 (17)0.0017 (18)0.0034 (18)
C1B0.032 (2)0.025 (2)0.016 (2)0.0029 (18)0.0038 (18)0.0027 (17)
C1C0.036 (3)0.028 (2)0.029 (3)0.003 (2)0.002 (2)0.007 (2)
C1D0.031 (2)0.036 (3)0.022 (2)0.010 (2)0.0046 (19)0.006 (2)
C2A0.030 (2)0.032 (2)0.021 (2)0.009 (2)0.0021 (19)0.0002 (19)
C2B0.031 (2)0.029 (2)0.017 (2)0.0043 (19)0.0030 (18)0.0011 (18)
C2C0.045 (3)0.042 (3)0.027 (3)0.000 (2)0.001 (2)0.002 (2)
C2D0.030 (3)0.040 (3)0.032 (3)0.005 (2)0.004 (2)0.006 (2)
C3A0.020 (2)0.034 (2)0.034 (3)0.0101 (19)0.0027 (19)0.008 (2)
C3B0.042 (3)0.029 (2)0.031 (3)0.000 (2)0.003 (2)0.007 (2)
C3C0.053 (4)0.034 (3)0.048 (4)0.009 (3)0.005 (3)0.001 (3)
C3D0.027 (3)0.054 (3)0.041 (3)0.002 (2)0.004 (2)0.010 (3)
C4A0.019 (2)0.025 (2)0.045 (3)0.0007 (18)0.003 (2)0.001 (2)
C4B0.036 (3)0.032 (3)0.049 (3)0.005 (2)0.011 (2)0.005 (2)
C4C0.059 (4)0.039 (3)0.046 (4)0.024 (3)0.003 (3)0.011 (3)
C4D0.029 (3)0.073 (4)0.031 (3)0.010 (3)0.002 (2)0.010 (3)
C5A0.019 (2)0.030 (2)0.030 (3)0.0036 (18)0.0012 (18)0.013 (2)
C5B0.034 (3)0.031 (3)0.041 (3)0.003 (2)0.011 (2)0.001 (2)
C5C0.038 (3)0.045 (3)0.032 (3)0.013 (2)0.004 (2)0.009 (2)
C5D0.042 (3)0.054 (3)0.021 (3)0.022 (3)0.006 (2)0.006 (2)
C6A0.017 (2)0.033 (2)0.016 (2)0.0041 (17)0.0027 (16)0.0038 (18)
C6B0.035 (3)0.027 (2)0.023 (2)0.006 (2)0.0019 (19)0.0021 (19)
C6C0.030 (3)0.033 (2)0.026 (2)0.008 (2)0.001 (2)0.009 (2)
C6D0.039 (3)0.035 (3)0.023 (2)0.010 (2)0.006 (2)0.002 (2)
C7A0.026 (2)0.028 (2)0.024 (2)0.0073 (18)0.0021 (19)0.0026 (19)
C7B0.026 (2)0.026 (2)0.030 (3)0.0026 (18)0.0028 (19)0.0011 (19)
C7C0.033 (3)0.037 (3)0.019 (2)0.004 (2)0.0006 (19)0.010 (2)
C7D0.059 (3)0.031 (3)0.017 (2)0.004 (2)0.006 (2)0.0015 (19)
C8A0.030 (2)0.025 (2)0.021 (2)0.0072 (18)0.0007 (18)0.0013 (18)
C8B0.028 (2)0.030 (2)0.032 (3)0.005 (2)0.004 (2)0.002 (2)
C8C0.031 (3)0.052 (3)0.025 (3)0.004 (2)0.004 (2)0.018 (2)
C8D0.076 (4)0.033 (3)0.018 (2)0.004 (3)0.003 (2)0.001 (2)
C9A0.033 (3)0.025 (2)0.027 (2)0.0094 (19)0.000 (2)0.0039 (19)
C9B0.041 (3)0.030 (3)0.035 (3)0.011 (2)0.005 (2)0.001 (2)
C9C0.035 (3)0.068 (4)0.046 (3)0.004 (3)0.005 (3)0.024 (3)
C9D0.093 (5)0.049 (3)0.024 (3)0.025 (3)0.000 (3)0.002 (2)
C10A0.024 (2)0.044 (3)0.043 (3)0.009 (2)0.003 (2)0.016 (2)
C10B0.053 (3)0.038 (3)0.031 (3)0.017 (2)0.003 (2)0.002 (2)
C10C0.033 (3)0.102 (6)0.076 (5)0.005 (4)0.010 (3)0.028 (5)
C10D0.130 (7)0.053 (4)0.039 (4)0.040 (5)0.001 (4)0.001 (3)
C11A0.032 (3)0.071 (4)0.047 (4)0.012 (3)0.016 (3)0.025 (3)
C11B0.060 (4)0.044 (3)0.034 (3)0.015 (3)0.001 (3)0.011 (3)
C11C0.047 (4)0.085 (5)0.093 (6)0.019 (4)0.028 (4)0.026 (5)
C11D0.159 (9)0.042 (4)0.032 (4)0.034 (5)0.010 (4)0.008 (3)
C12A0.038 (3)0.067 (4)0.034 (3)0.017 (3)0.010 (2)0.022 (3)
C12B0.048 (3)0.030 (3)0.043 (3)0.012 (2)0.000 (3)0.011 (2)
C12C0.055 (4)0.062 (4)0.066 (5)0.015 (3)0.029 (3)0.015 (3)
C12D0.144 (8)0.033 (3)0.025 (3)0.001 (4)0.002 (4)0.002 (2)
C13A0.030 (3)0.034 (3)0.027 (3)0.011 (2)0.002 (2)0.008 (2)
C13B0.031 (3)0.026 (2)0.038 (3)0.008 (2)0.004 (2)0.005 (2)
C13C0.044 (3)0.054 (3)0.031 (3)0.008 (3)0.015 (2)0.019 (3)
C13D0.100 (5)0.035 (3)0.014 (2)0.001 (3)0.001 (3)0.006 (2)
C14A0.034 (3)0.037 (3)0.026 (3)0.008 (2)0.003 (2)0.006 (2)
C14B0.030 (3)0.028 (2)0.049 (3)0.008 (2)0.004 (2)0.003 (2)
C14C0.056 (4)0.045 (3)0.026 (3)0.006 (3)0.016 (2)0.006 (2)
C14D0.100 (5)0.036 (3)0.018 (3)0.027 (3)0.002 (3)0.005 (2)
C15A0.029 (2)0.022 (2)0.025 (2)0.0066 (18)0.0052 (19)0.0023 (18)
C15B0.027 (2)0.030 (2)0.039 (3)0.0036 (19)0.001 (2)0.003 (2)
C15C0.053 (3)0.036 (3)0.021 (2)0.000 (2)0.006 (2)0.010 (2)
C15D0.061 (4)0.039 (3)0.016 (2)0.018 (3)0.000 (2)0.003 (2)
C16A0.036 (3)0.029 (2)0.032 (3)0.008 (2)0.011 (2)0.002 (2)
C16B0.036 (3)0.030 (3)0.051 (3)0.009 (2)0.001 (2)0.007 (2)
C16C0.062 (4)0.036 (3)0.022 (3)0.012 (3)0.003 (2)0.002 (2)
C16D0.060 (4)0.060 (4)0.021 (3)0.033 (3)0.002 (2)0.001 (2)
C17A0.028 (3)0.030 (2)0.042 (3)0.007 (2)0.016 (2)0.002 (2)
C17B0.048 (3)0.047 (3)0.041 (3)0.014 (3)0.004 (3)0.017 (3)
C17C0.046 (3)0.044 (3)0.029 (3)0.019 (3)0.009 (2)0.010 (2)
C17D0.036 (3)0.061 (4)0.027 (3)0.020 (3)0.005 (2)0.002 (2)
C18A0.027 (2)0.028 (2)0.045 (3)0.0039 (19)0.004 (2)0.002 (2)
C18B0.041 (3)0.044 (3)0.032 (3)0.010 (2)0.002 (2)0.006 (2)
C18C0.034 (3)0.042 (3)0.028 (3)0.007 (2)0.002 (2)0.012 (2)
C18D0.037 (3)0.040 (3)0.034 (3)0.007 (2)0.013 (2)0.010 (2)
C19A0.026 (2)0.028 (2)0.030 (3)0.0038 (19)0.0020 (19)0.000 (2)
C19B0.031 (3)0.034 (3)0.036 (3)0.006 (2)0.003 (2)0.002 (2)
C19C0.035 (3)0.032 (2)0.022 (2)0.002 (2)0.000 (2)0.0094 (19)
C19D0.037 (3)0.037 (3)0.020 (2)0.009 (2)0.005 (2)0.0039 (19)
C20A0.025 (2)0.021 (2)0.027 (2)0.0032 (17)0.0031 (18)0.0075 (18)
C20B0.025 (2)0.028 (2)0.035 (3)0.0022 (19)0.001 (2)0.000 (2)
C20C0.034 (3)0.032 (2)0.017 (2)0.001 (2)0.0015 (19)0.0083 (18)
C20D0.051 (3)0.030 (2)0.013 (2)0.008 (2)0.002 (2)0.0004 (18)
C250.052 (3)0.038 (3)0.044 (3)0.020 (3)0.009 (3)0.017 (2)
C260.032 (3)0.029 (3)0.119 (6)0.002 (2)0.005 (3)0.001 (3)
C270.039 (3)0.049 (3)0.053 (4)0.003 (3)0.011 (3)0.007 (3)
C280.033 (3)0.030 (3)0.042 (3)0.000 (2)0.002 (2)0.000 (2)
C43A0.067 (5)0.070 (6)0.099 (6)0.003 (5)0.010 (5)0.003 (5)
C44A0.062 (3)0.075 (4)0.101 (4)0.005 (3)0.010 (3)0.012 (3)
C45A0.060 (3)0.075 (4)0.098 (4)0.006 (3)0.008 (3)0.008 (4)
C46A0.062 (3)0.074 (4)0.096 (4)0.007 (3)0.012 (3)0.007 (4)
C47A0.061 (4)0.076 (4)0.101 (4)0.005 (3)0.011 (3)0.009 (4)
C48A0.062 (4)0.079 (4)0.106 (4)0.005 (3)0.012 (4)0.011 (4)
C49A0.062 (3)0.077 (4)0.104 (4)0.006 (3)0.011 (3)0.013 (4)
O6A0.041 (2)0.030 (4)0.028 (2)0.013 (3)0.007 (2)0.003 (2)
C1E0.033 (2)0.021 (2)0.034 (3)0.002 (2)0.001 (2)0.004 (2)
C2E0.034 (2)0.021 (2)0.037 (3)0.003 (2)0.000 (2)0.001 (2)
C3E0.038 (3)0.023 (2)0.040 (3)0.005 (2)0.004 (2)0.003 (2)
C4E0.041 (3)0.024 (2)0.042 (3)0.000 (2)0.005 (3)0.003 (2)
C5E0.040 (2)0.024 (2)0.040 (3)0.005 (2)0.002 (2)0.001 (2)
C6E0.034 (2)0.021 (2)0.036 (2)0.0045 (19)0.001 (2)0.001 (2)
C7E0.037 (2)0.0260 (19)0.036 (2)0.0073 (19)0.002 (2)0.0042 (19)
C16E0.053 (3)0.050 (3)0.042 (3)0.005 (2)0.012 (2)0.008 (2)
C8E0.035 (2)0.027 (2)0.040 (2)0.0075 (19)0.000 (2)0.007 (2)
C9E0.037 (3)0.032 (2)0.044 (3)0.011 (2)0.006 (2)0.003 (2)
C10E0.040 (3)0.038 (3)0.049 (3)0.010 (3)0.009 (3)0.001 (3)
C11E0.040 (3)0.041 (3)0.054 (3)0.009 (3)0.015 (3)0.001 (3)
C12E0.036 (2)0.035 (2)0.055 (3)0.006 (2)0.011 (2)0.002 (2)
C13E0.035 (2)0.032 (2)0.049 (2)0.0080 (19)0.004 (2)0.006 (2)
C14E0.040 (3)0.037 (2)0.047 (3)0.007 (2)0.003 (2)0.007 (2)
C15E0.042 (2)0.040 (2)0.042 (2)0.007 (2)0.007 (2)0.009 (2)
C17E0.060 (3)0.056 (3)0.041 (3)0.007 (3)0.011 (3)0.004 (3)
C18E0.061 (3)0.054 (2)0.040 (3)0.007 (3)0.006 (3)0.002 (2)
C19E0.054 (2)0.046 (2)0.036 (2)0.007 (2)0.007 (2)0.003 (2)
C20E0.043 (2)0.036 (2)0.035 (2)0.006 (2)0.006 (2)0.007 (2)
C21A0.042 (3)0.032 (4)0.028 (2)0.011 (3)0.008 (2)0.002 (3)
C22A0.046 (3)0.032 (4)0.028 (2)0.011 (3)0.007 (3)0.002 (3)
C23A0.050 (3)0.033 (4)0.031 (2)0.012 (3)0.005 (2)0.001 (3)
C24A0.045 (3)0.033 (3)0.030 (2)0.013 (3)0.004 (2)0.002 (2)
C29A0.089 (5)0.042 (4)0.032 (5)0.003 (4)0.016 (4)0.004 (4)
C30A0.083 (3)0.041 (2)0.036 (3)0.007 (2)0.006 (2)0.000 (2)
C31A0.081 (3)0.044 (3)0.038 (3)0.001 (3)0.007 (3)0.000 (3)
C32A0.079 (4)0.041 (3)0.034 (3)0.001 (3)0.009 (3)0.002 (3)
C33A0.077 (4)0.037 (3)0.036 (3)0.009 (3)0.002 (3)0.004 (3)
C34A0.077 (4)0.039 (3)0.036 (3)0.010 (3)0.008 (3)0.002 (3)
C35A0.082 (3)0.040 (3)0.034 (3)0.016 (3)0.009 (3)0.000 (3)
O6B0.041 (2)0.032 (4)0.028 (2)0.014 (3)0.007 (2)0.002 (2)
C5F0.037 (3)0.022 (2)0.039 (3)0.006 (2)0.001 (3)0.001 (2)
C6F0.035 (2)0.022 (2)0.037 (2)0.003 (2)0.001 (2)0.001 (2)
C1F0.035 (3)0.021 (2)0.037 (3)0.001 (2)0.001 (2)0.003 (2)
C2F0.034 (3)0.022 (2)0.036 (3)0.002 (2)0.002 (3)0.001 (2)
C3F0.038 (3)0.025 (2)0.041 (3)0.003 (2)0.003 (3)0.002 (2)
C4F0.040 (3)0.024 (2)0.042 (3)0.001 (2)0.003 (3)0.002 (2)
C7F0.037 (2)0.024 (2)0.035 (2)0.005 (2)0.002 (2)0.0050 (19)
C8F0.046 (2)0.036 (2)0.035 (2)0.009 (2)0.005 (2)0.006 (2)
C9F0.052 (3)0.042 (3)0.035 (3)0.010 (3)0.004 (3)0.004 (3)
C10F0.058 (3)0.050 (3)0.037 (3)0.008 (3)0.005 (3)0.002 (3)
C11F0.062 (3)0.054 (3)0.040 (3)0.009 (3)0.010 (3)0.001 (3)
C12F0.057 (3)0.053 (3)0.040 (3)0.009 (3)0.013 (3)0.004 (2)
C13F0.052 (2)0.045 (2)0.039 (2)0.008 (2)0.009 (2)0.006 (2)
C14F0.044 (2)0.040 (2)0.043 (2)0.006 (2)0.009 (2)0.008 (2)
C15F0.038 (2)0.033 (2)0.046 (2)0.009 (2)0.001 (2)0.007 (2)
C16F0.035 (2)0.035 (2)0.053 (3)0.006 (2)0.003 (3)0.006 (2)
C17F0.036 (3)0.037 (2)0.055 (3)0.007 (2)0.011 (2)0.004 (2)
C18F0.038 (3)0.035 (2)0.052 (3)0.006 (2)0.009 (2)0.004 (2)
C19F0.035 (2)0.032 (2)0.046 (3)0.006 (2)0.006 (2)0.007 (2)
C20F0.035 (2)0.027 (2)0.043 (2)0.0072 (19)0.001 (2)0.006 (2)
C21B0.042 (3)0.030 (4)0.028 (2)0.012 (3)0.008 (2)0.002 (3)
C22B0.045 (3)0.031 (4)0.029 (2)0.012 (3)0.007 (3)0.001 (3)
C23B0.049 (3)0.032 (4)0.031 (3)0.011 (3)0.004 (2)0.000 (3)
C24B0.045 (3)0.032 (3)0.030 (2)0.013 (3)0.006 (2)0.002 (3)
C29B0.085 (5)0.045 (4)0.033 (4)0.003 (4)0.001 (4)0.006 (4)
C30B0.081 (3)0.041 (2)0.036 (2)0.007 (2)0.007 (2)0.001 (2)
C31B0.082 (3)0.045 (3)0.040 (3)0.000 (3)0.006 (3)0.002 (3)
C32B0.089 (4)0.047 (3)0.044 (3)0.001 (3)0.008 (3)0.001 (3)
C33B0.094 (4)0.047 (3)0.042 (3)0.005 (3)0.003 (3)0.000 (3)
C34B0.090 (4)0.046 (3)0.040 (3)0.015 (3)0.008 (3)0.001 (3)
C35B0.084 (3)0.042 (3)0.035 (3)0.014 (3)0.009 (3)0.000 (3)
C43B0.054 (5)0.081 (6)0.107 (6)0.003 (5)0.009 (5)0.005 (6)
C44B0.059 (3)0.075 (4)0.099 (4)0.005 (3)0.011 (3)0.012 (3)
C45B0.059 (3)0.073 (4)0.095 (4)0.004 (3)0.010 (3)0.009 (3)
C46B0.060 (3)0.074 (4)0.098 (4)0.005 (3)0.008 (3)0.009 (4)
C47B0.061 (3)0.074 (4)0.102 (4)0.005 (3)0.007 (3)0.013 (4)
C48B0.062 (3)0.079 (4)0.106 (4)0.006 (3)0.007 (3)0.014 (4)
C49B0.060 (3)0.077 (4)0.103 (4)0.007 (3)0.009 (3)0.016 (4)
C36B0.046 (6)0.069 (7)0.067 (7)0.018 (6)0.004 (6)0.012 (7)
C37B0.042 (3)0.076 (4)0.061 (4)0.012 (3)0.005 (3)0.009 (3)
C38B0.040 (3)0.077 (4)0.057 (4)0.010 (3)0.001 (3)0.010 (3)
C39B0.039 (4)0.077 (4)0.056 (4)0.010 (3)0.000 (3)0.010 (3)
C40B0.042 (4)0.078 (4)0.058 (4)0.012 (3)0.002 (3)0.008 (3)
C41B0.044 (3)0.079 (4)0.060 (4)0.014 (3)0.006 (3)0.006 (3)
C42B0.044 (3)0.077 (4)0.061 (4)0.013 (3)0.007 (3)0.009 (3)
C36A0.050 (4)0.089 (5)0.073 (5)0.015 (4)0.002 (4)0.005 (5)
C37A0.042 (3)0.077 (4)0.059 (4)0.014 (3)0.007 (3)0.005 (3)
C38A0.045 (3)0.077 (4)0.062 (4)0.015 (3)0.008 (3)0.009 (3)
C39A0.043 (3)0.075 (4)0.063 (4)0.011 (3)0.002 (3)0.011 (3)
C40A0.038 (3)0.078 (4)0.056 (4)0.008 (3)0.002 (3)0.010 (3)
C41A0.039 (3)0.078 (4)0.054 (4)0.009 (3)0.000 (3)0.009 (3)
C42A0.041 (3)0.076 (4)0.056 (4)0.011 (3)0.001 (3)0.008 (3)
Geometric parameters (Å, º) top
Yb1—Yb23.2587 (7)C45A—H45A0.9500
Yb1—O12.191 (3)C45A—C46A1.3894
Yb1—O22.236 (3)C46A—H46A0.9500
Yb1—O32.077 (3)C46A—C47A1.3904
Yb1—O52.306 (3)C47A—H47A0.9500
Yb1—O6A2.309 (6)C47A—C48A1.3896
Yb1—O72.229 (3)C48A—H48A0.9500
Yb1—O6B2.310 (7)C48A—C49A1.3901
Yb2—O12.413 (3)C49A—H49A0.9500
Yb2—O22.352 (3)O6A—C21A1.42 (2)
Yb2—O42.165 (3)O6A—C24A1.439 (18)
Yb2—O72.416 (3)C1E—C2E1.3900
Yb2—C18D3.190 (3)C1E—C6E1.3900
Yb2—C19D2.970 (3)C2E—H2E0.9500
O1—C1D1.353 (5)C2E—C3E1.3900
O2—C1B1.357 (5)C3E—H3E0.9500
O3—C1A1.338 (5)C3E—C4E1.3900
O4—C1C1.320 (5)C4E—H4E0.9500
O5—C251.464 (5)C4E—C5E1.3900
O5—C281.457 (6)C5E—H5E0.9500
O7—C1E1.336 (5)C5E—C6E1.3900
O7—C1F1.431 (5)C6E—C7E1.526 (5)
C1A—C2A1.394 (6)C7E—C8E1.4280
C1A—C6A1.414 (6)C7E—C20E1.4132
C1B—C2B1.388 (6)C16E—H16E0.9500
C1B—C6B1.401 (6)C16E—C15E1.4220
C1C—C2C1.405 (7)C16E—C17E1.3461
C1C—C6C1.417 (7)C8E—C9E1.4294
C1D—C2D1.396 (7)C8E—C13E1.4241
C1D—C6D1.399 (7)C9E—H9E0.9500
C2A—H2A0.9500C9E—C10E1.3833
C2A—C3A1.375 (6)C10E—H10E0.9500
C2B—H2B0.9500C10E—C11E1.4114
C2B—C3B1.373 (6)C11E—H11E0.9500
C2C—H2C0.9500C11E—C12E1.3817
C2C—C3C1.384 (7)C12E—H12E0.9500
C2D—H2D0.9500C12E—C13E1.4270
C2D—C3D1.382 (7)C13E—C14E1.3925
C3A—H3A0.9500C14E—H14E0.9500
C3A—C4A1.368 (7)C14E—C15E1.3868
C3B—H3B0.9500C15E—C20E1.4215
C3B—C4B1.381 (7)C17E—H17E0.9500
C3C—H3C0.9500C17E—C18E1.4117
C3C—C4C1.380 (8)C18E—H18E0.9500
C3D—H3D0.9500C18E—C19E1.3440
C3D—C4D1.375 (8)C19E—H19E0.9500
C4A—H4A0.9500C19E—C20E1.4494
C4A—C5A1.380 (7)C21A—H21A0.9900
C4B—H4B0.9500C21A—H21B0.9900
C4B—C5B1.381 (7)C21A—C22A1.56 (2)
C4C—H4C0.9500C22A—H22A0.9900
C4C—C5C1.385 (8)C22A—H22B0.9900
C4D—H4D0.9500C22A—C23A1.40 (2)
C4D—C5D1.382 (8)C23A—H23A0.9900
C5A—H5A0.9500C23A—H23B0.9900
C5A—C6A1.394 (6)C23A—C24A1.381 (17)
C5B—H5B0.9500C24A—H24A0.9900
C5B—C6B1.385 (7)C24A—H24B0.9900
C5C—H5C0.9500C29A—H29A0.9800
C5C—C6C1.384 (6)C29A—H29B0.9800
C5D—H5D0.9500C29A—H29C0.9800
C5D—C6D1.399 (7)C29A—C30A1.4201
C6A—C7A1.481 (6)C30A—C31A1.3905
C6B—C7B1.496 (6)C30A—C35A1.3887
C6C—C7C1.489 (7)C31A—H31A0.9500
C6D—C7D1.493 (7)C31A—C32A1.3909
C7A—C8A1.409 (6)C32A—H32A0.9500
C7A—C20A1.416 (6)C32A—C33A1.3908
C7B—C8B1.407 (7)C33A—H33A0.9500
C7B—C20B1.408 (7)C33A—C34A1.3893
C7C—C8C1.416 (7)C34A—H34A0.9500
C7C—C20C1.415 (6)C34A—C35A1.3906
C7D—C8D1.420 (7)C35A—H35A0.9500
C7D—C20D1.414 (7)O6B—C21B1.44 (3)
C8A—C9A1.430 (6)O6B—C24B1.49 (2)
C8A—C13A1.432 (6)C5F—H5F0.9500
C8B—C9B1.430 (7)C5F—C6F1.3900
C8B—C13B1.446 (6)C5F—C4F1.3900
C8C—C9C1.431 (7)C6F—C1F1.3900
C8C—C13C1.441 (8)C6F—C7F1.490 (5)
C8D—C9D1.421 (9)C1F—C2F1.3900
C8D—C13D1.420 (8)C2F—H2F0.9500
C9A—H9A0.9500C2F—C3F1.3900
C9A—C10A1.352 (7)C3F—H3F0.9500
C9B—H9B0.9500C3F—C4F1.3900
C9B—C10B1.353 (7)C4F—H4F0.9500
C9C—H9C0.9500C7F—C8F1.4125
C9C—C10C1.380 (9)C7F—C20F1.4284
C9D—H9D0.9500C8F—C9F1.4501
C9D—C10D1.356 (8)C8F—C13F1.4210
C10A—H10A0.9500C9F—H9F0.9500
C10A—C11A1.405 (7)C9F—C10F1.3440
C10B—H10B0.9500C10F—H10F0.9500
C10B—C11B1.420 (7)C10F—C11F1.4120
C10C—H10C0.9500C11F—H11F0.9500
C10C—C11C1.406 (11)C11F—C12F1.3448
C10D—H10D0.9500C12F—H12F0.9500
C10D—C11D1.395 (11)C12F—C13F1.4220
C11A—H11A0.9500C13F—C14F1.3877
C11A—C12A1.359 (7)C14F—H14F0.9500
C11B—H11B0.9500C14F—C15F1.3922
C11B—C12B1.352 (8)C15F—C16F1.4273
C11C—H11C0.9500C15F—C20F1.4232
C11C—C12C1.329 (10)C16F—H16F0.9500
C11D—H11D0.9500C16F—C17F1.3829
C11D—C12D1.339 (11)C17F—H17F0.9500
C12A—H12A0.9500C17F—C18F1.4120
C12A—C13A1.413 (7)C18F—H18F0.9500
C12B—H12B0.9500C18F—C19F1.3834
C12B—C13B1.433 (7)C19F—H19F0.9500
C12C—H12C0.9500C19F—C20F1.4290
C12C—C13C1.437 (8)C21B—H21C0.9900
C12D—H12D0.9500C21B—H21D0.9900
C12D—C13D1.443 (8)C21B—C22B1.49 (3)
C13A—C14A1.401 (6)C22B—H22C0.9900
C13B—C14B1.379 (7)C22B—H22D0.9900
C13C—C14C1.374 (8)C22B—C23B1.63 (2)
C13D—C14D1.394 (9)C23B—H23C0.9900
C14A—H14A0.9500C23B—H23D0.9900
C14A—C15A1.388 (7)C23B—C24B1.33 (2)
C14B—H14B0.9500C24B—H24C0.9900
C14B—C15B1.388 (7)C24B—H24D0.9900
C14C—H14C0.9500C29B—H29D0.9800
C14C—C15C1.378 (7)C29B—H29E0.9800
C14D—H14D0.9500C29B—H29F0.9800
C14D—C15D1.403 (8)C29B—C30B1.4186
C15A—C16A1.422 (6)C30B—C31B1.3922
C15A—C20A1.438 (6)C30B—C35B1.3897
C15B—C16B1.436 (7)C31B—H31B0.9500
C15B—C20B1.432 (6)C31B—C32B1.3893
C15C—C16C1.434 (7)C32B—H32B0.9500
C15C—C20C1.434 (7)C32B—C33B1.3898
C15D—C16D1.414 (8)C33B—H33B0.9500
C15D—C20D1.426 (7)C33B—C34B1.3904
C16A—H16A0.9500C34B—H34B0.9500
C16A—C17A1.353 (7)C34B—C35B1.3896
C16B—H16B0.9500C35B—H35B0.9500
C16B—C17B1.349 (8)C43B—H43D0.9800
C16C—H16C0.9500C43B—H43E0.9800
C16C—C17C1.350 (8)C43B—H43F0.9800
C16D—H16D0.9500C43B—C44B1.4189
C16D—C17D1.364 (8)C44B—C45B1.3923
C17A—H17A0.9500C44B—C49B1.3889
C17A—C18A1.415 (7)C45B—H45B0.9500
C17B—H17B0.9500C45B—C46B1.3896
C17B—C18B1.419 (7)C46B—H46B0.9500
C17C—H17C0.9500C46B—C47B1.3906
C17C—C18C1.421 (8)C47B—H47B0.9500
C17D—H17D0.9500C47B—C48B1.3899
C17D—C18D1.433 (7)C48B—H48B0.9500
C18A—H18A0.9500C48B—C49B1.3907
C18A—C19A1.367 (6)C49B—H49B0.9500
C18B—H18B0.9500C36B—H36A0.9800
C18B—C19B1.366 (7)C36B—H36B0.9800
C18C—H18C0.9500C36B—H36C0.9800
C18C—C19C1.349 (7)C36B—C37B1.4191
C18D—H18D0.9500C37B—C38B1.3924
C18D—C19D1.358 (7)C37B—C42B1.3880
C19A—H19A0.9500C38B—H38B0.9500
C19A—C20A1.424 (6)C38B—C39B1.3890
C19B—H19B0.9500C39B—H39B0.9500
C19B—C20B1.425 (7)C39B—C40B1.3911
C19C—H19C0.9500C40B—H40B0.9500
C19C—C20C1.435 (7)C40B—C41B1.3898
C19D—H19D0.9500C41B—H41B0.9500
C19D—C20D1.430 (7)C41B—C42B1.3902
C25—H25A0.9900C42B—H42B0.9500
C25—H25B0.9900C36A—H36D0.9800
C25—C261.466 (8)C36A—H36E0.9800
C26—H26A0.9900C36A—H36F0.9800
C26—H26B0.9900C36A—C37A1.4192
C26—C271.511 (8)C37A—C38A1.3922
C27—H27A0.9900C37A—C42A1.3883
C27—H27B0.9900C38A—H38A0.9500
C27—C281.501 (7)C38A—C39A1.3896
C28—H28A0.9900C39A—H39A0.9500
C28—H28B0.9900C39A—C40A1.3910
C43A—H43A0.9800C40A—H40A0.9500
C43A—H43B0.9800C40A—C41A1.3900
C43A—H43C0.9800C41A—H41A0.9500
C43A—C44A1.4193C41A—C42A1.3904
C44A—C45A1.3920C42A—H42A0.9500
C44A—C49A1.3888
O1—Yb1—O282.10 (11)C45A—C44A—C43A119.3
O1—Yb1—O586.34 (12)C49A—C44A—C43A120.5
O1—Yb1—O777.59 (12)C49A—C44A—C45A120.0
O1—Yb1—O6A158.2 (3)C44A—C45A—H45A120.0
O1—Yb1—O6B165.6 (4)C46A—C45A—C44A119.9
O2—Yb1—O5168.04 (11)C46A—C45A—H45A120.0
O2—Yb1—O6A100.6 (5)C45A—C46A—H46A120.0
O2—Yb1—O6B100.4 (6)C45A—C46A—C47A120.1
O3—Yb1—O1106.85 (12)C47A—C46A—H46A120.0
O3—Yb1—O294.92 (12)C46A—C47A—H47A120.0
O3—Yb1—O585.50 (12)C48A—C47A—C46A120.0
O3—Yb1—O7170.39 (12)C48A—C47A—H47A120.0
O3—Yb1—O6A94.5 (3)C47A—C48A—H48A120.0
O3—Yb1—O6B87.2 (4)C47A—C48A—C49A120.0
O5—Yb1—O6A91.2 (5)C49A—C48A—H48A120.0
O5—Yb1—O6B91.6 (6)C44A—C49A—C48A120.0
O7—Yb1—O277.07 (11)C44A—C49A—H49A120.0
O7—Yb1—O5103.45 (11)C48A—C49A—H49A120.0
O7—Yb1—O6A82.0 (3)C21A—O6A—Yb1130.8 (10)
O7—Yb1—O6B89.1 (4)C21A—O6A—C24A105.8 (10)
O1—Yb2—O769.99 (10)C24A—O6A—Yb1120.3 (9)
O2—Yb2—O175.17 (10)O7—C1E—C2E112.7 (4)
O2—Yb2—O771.36 (11)O7—C1E—C6E127.3 (4)
O4—Yb2—O1137.75 (12)C2E—C1E—C6E120.0
O4—Yb2—O2147.05 (12)C1E—C2E—H2E120.0
O4—Yb2—O7115.61 (11)C3E—C2E—C1E120.0
Yb1—O1—Yb289.98 (11)C3E—C2E—H2E120.0
Yb1—O2—Yb290.47 (11)C2E—C3E—H3E120.0
Yb1—O7—Yb288.99 (11)C2E—C3E—C4E120.0
C1D—O1—Yb1139.0 (3)C4E—C3E—H3E120.0
C1D—O1—Yb2115.6 (3)C3E—C4E—H4E120.0
C1B—O2—Yb1125.2 (3)C5E—C4E—C3E120.0
C1B—O2—Yb2126.8 (3)C5E—C4E—H4E120.0
C1A—O3—Yb1162.0 (3)C4E—C5E—H5E120.0
C1C—O4—Yb2166.3 (3)C4E—C5E—C6E120.0
C25—O5—Yb1121.4 (3)C6E—C5E—H5E120.0
C28—O5—Yb1132.8 (3)C1E—C6E—C7E119.1 (4)
C28—O5—C25105.8 (4)C5E—C6E—C1E120.0
C1E—O7—Yb1144.7 (4)C5E—C6E—C7E120.9 (4)
C1E—O7—Yb2113.1 (3)C8E—C7E—C6E119.6 (3)
C1F—O7—Yb1125.5 (4)C20E—C7E—C6E120.1 (3)
C1F—O7—Yb2116.5 (4)C20E—C7E—C8E119.1
O3—C1A—C2A121.2 (4)C15E—C16E—H16E118.8
O3—C1A—C6A120.3 (4)C17E—C16E—H16E118.8
C2A—C1A—C6A118.5 (4)C17E—C16E—C15E122.3
O2—C1B—C2B120.0 (4)C7E—C8E—C9E120.5
O2—C1B—C6B120.7 (4)C13E—C8E—C7E120.0
C2B—C1B—C6B119.2 (4)C13E—C8E—C9E119.5
O4—C1C—C2C120.3 (5)C8E—C9E—H9E120.0
O4—C1C—C6C121.9 (4)C10E—C9E—C8E120.0
C2C—C1C—C6C117.8 (4)C10E—C9E—H9E120.0
O1—C1D—C2D120.6 (4)C9E—C10E—H10E119.9
O1—C1D—C6D120.5 (4)C9E—C10E—C11E120.3
C2D—C1D—C6D118.8 (4)C11E—C10E—H10E119.9
C1A—C2A—H2A119.5C10E—C11E—H11E119.5
C3A—C2A—C1A121.0 (4)C12E—C11E—C10E121.0
C3A—C2A—H2A119.5C12E—C11E—H11E119.5
C1B—C2B—H2B119.4C11E—C12E—H12E120.0
C3B—C2B—C1B121.1 (4)C11E—C12E—C13E120.0
C3B—C2B—H2B119.4C13E—C12E—H12E120.0
C1C—C2C—H2C119.4C8E—C13E—C12E119.0
C3C—C2C—C1C121.1 (5)C14E—C13E—C8E119.5
C3C—C2C—H2C119.4C14E—C13E—C12E121.5
C1D—C2D—H2D119.6C13E—C14E—H14E119.5
C3D—C2D—C1D120.9 (5)C15E—C14E—C13E121.0
C3D—C2D—H2D119.6C15E—C14E—H14E119.5
C2A—C3A—H3A119.4C14E—C15E—C16E122.5
C4A—C3A—C2A121.3 (5)C14E—C15E—C20E120.6
C4A—C3A—H3A119.4C20E—C15E—C16E116.9
C2B—C3B—H3B120.0C16E—C17E—H17E119.7
C2B—C3B—C4B120.0 (4)C16E—C17E—C18E120.7
C4B—C3B—H3B120.0C18E—C17E—H17E119.7
C2C—C3C—H3C119.5C17E—C18E—H18E119.9
C4C—C3C—C2C120.9 (5)C19E—C18E—C17E120.1
C4C—C3C—H3C119.5C19E—C18E—H18E119.9
C2D—C3D—H3D119.8C18E—C19E—H19E119.7
C4D—C3D—C2D120.4 (5)C18E—C19E—C20E120.5
C4D—C3D—H3D119.8C20E—C19E—H19E119.7
C3A—C4A—H4A120.8C7E—C20E—C15E119.6
C3A—C4A—C5A118.5 (4)C7E—C20E—C19E121.2
C5A—C4A—H4A120.8C15E—C20E—C19E119.3
C3B—C4B—H4B120.5O6A—C21A—H21A110.7
C3B—C4B—C5B119.0 (5)O6A—C21A—H21B110.7
C5B—C4B—H4B120.5O6A—C21A—C22A105.4 (13)
C3C—C4C—H4C120.7H21A—C21A—H21B108.8
C3C—C4C—C5C118.5 (5)C22A—C21A—H21A110.7
C5C—C4C—H4C120.7C22A—C21A—H21B110.7
C3D—C4D—H4D120.2C21A—C22A—H22A110.6
C3D—C4D—C5D119.6 (5)C21A—C22A—H22B110.6
C5D—C4D—H4D120.2H22A—C22A—H22B108.7
C4A—C5A—H5A118.8C23A—C22A—C21A105.7 (14)
C4A—C5A—C6A122.3 (4)C23A—C22A—H22A110.6
C6A—C5A—H5A118.8C23A—C22A—H22B110.6
C4B—C5B—H5B119.0C22A—C23A—H23A110.5
C4B—C5B—C6B122.0 (5)C22A—C23A—H23B110.5
C6B—C5B—H5B119.0H23A—C23A—H23B108.6
C4C—C5C—H5C118.9C24A—C23A—C22A106.4 (13)
C6C—C5C—C4C122.2 (5)C24A—C23A—H23A110.5
C6C—C5C—H5C118.9C24A—C23A—H23B110.5
C4D—C5D—H5D119.6O6A—C24A—H24A109.2
C4D—C5D—C6D120.9 (5)O6A—C24A—H24B109.2
C6D—C5D—H5D119.6C23A—C24A—O6A112.0 (10)
C1A—C6A—C7A123.2 (4)C23A—C24A—H24A109.2
C5A—C6A—C1A118.3 (4)C23A—C24A—H24B109.2
C5A—C6A—C7A118.4 (4)H24A—C24A—H24B107.9
C1B—C6B—C7B120.5 (4)H29A—C29A—H29B109.5
C5B—C6B—C1B118.3 (4)H29A—C29A—H29C109.5
C5B—C6B—C7B121.0 (4)H29B—C29A—H29C109.5
C1C—C6C—C7C120.9 (4)C30A—C29A—H29A109.5
C5C—C6C—C1C119.4 (5)C30A—C29A—H29B109.5
C5C—C6C—C7C119.7 (4)C30A—C29A—H29C109.5
C1D—C6D—C7D119.8 (4)C31A—C30A—C29A119.4
C5D—C6D—C1D119.4 (5)C35A—C30A—C29A120.5
C5D—C6D—C7D120.8 (5)C35A—C30A—C31A120.0
C8A—C7A—C6A120.2 (4)C30A—C31A—H31A120.0
C8A—C7A—C20A119.4 (4)C30A—C31A—C32A120.0
C20A—C7A—C6A120.2 (4)C32A—C31A—H31A120.0
C8B—C7B—C6B121.7 (4)C31A—C32A—H32A120.0
C8B—C7B—C20B119.9 (4)C33A—C32A—C31A119.9
C20B—C7B—C6B118.3 (4)C33A—C32A—H32A120.0
C8C—C7C—C6C120.7 (4)C32A—C33A—H33A120.0
C20C—C7C—C6C120.7 (4)C34A—C33A—C32A120.1
C20C—C7C—C8C118.6 (5)C34A—C33A—H33A120.0
C8D—C7D—C6D120.5 (5)C33A—C34A—H34A120.0
C20D—C7D—C6D119.6 (4)C33A—C34A—C35A119.9
C20D—C7D—C8D119.8 (5)C35A—C34A—H34A120.0
C7A—C8A—C9A121.7 (4)C30A—C35A—C34A120.0
C7A—C8A—C13A120.0 (4)C30A—C35A—H35A120.0
C9A—C8A—C13A118.3 (4)C34A—C35A—H35A120.0
C7B—C8B—C9B123.2 (4)C21B—O6B—Yb1129.0 (14)
C7B—C8B—C13B118.9 (4)C21B—O6B—C24B106.7 (13)
C9B—C8B—C13B117.9 (4)C24B—O6B—Yb1115.4 (10)
C7C—C8C—C9C122.6 (5)C6F—C5F—H5F120.0
C7C—C8C—C13C119.9 (5)C6F—C5F—C4F120.0
C9C—C8C—C13C117.5 (5)C4F—C5F—H5F120.0
C7D—C8D—C9D122.6 (6)C5F—C6F—C7F118.0 (5)
C13D—C8D—C7D119.6 (6)C1F—C6F—C5F120.0
C13D—C8D—C9D117.8 (5)C1F—C6F—C7F121.9 (5)
C8A—C9A—H9A119.3C6F—C1F—O7114.3 (5)
C10A—C9A—C8A121.5 (4)C2F—C1F—O7125.6 (5)
C10A—C9A—H9A119.3C2F—C1F—C6F120.0
C8B—C9B—H9B119.0C1F—C2F—H2F120.0
C10B—C9B—C8B121.9 (5)C1F—C2F—C3F120.0
C10B—C9B—H9B119.0C3F—C2F—H2F120.0
C8C—C9C—H9C119.9C2F—C3F—H3F120.0
C10C—C9C—C8C120.1 (7)C2F—C3F—C4F120.0
C10C—C9C—H9C119.9C4F—C3F—H3F120.0
C8D—C9D—H9D119.0C5F—C4F—H4F120.0
C10D—C9D—C8D122.0 (7)C3F—C4F—C5F120.0
C10D—C9D—H9D119.0C3F—C4F—H4F120.0
C9A—C10A—H10A120.0C8F—C7F—C6F118.2 (4)
C9A—C10A—C11A120.0 (5)C8F—C7F—C20F119.0
C11A—C10A—H10A120.0C20F—C7F—C6F122.6 (4)
C9B—C10B—H10B119.8C7F—C8F—C9F121.1
C9B—C10B—C11B120.3 (5)C7F—C8F—C13F119.6
C11B—C10B—H10B119.8C13F—C8F—C9F119.2
C9C—C10C—H10C119.4C8F—C9F—H9F119.7
C9C—C10C—C11C121.2 (7)C10F—C9F—C8F120.6
C11C—C10C—H10C119.4C10F—C9F—H9F119.7
C9D—C10D—H10D120.3C9F—C10F—H10F120.0
C9D—C10D—C11D119.4 (8)C9F—C10F—C11F120.1
C11D—C10D—H10D120.3C11F—C10F—H10F120.0
C10A—C11A—H11A119.8C10F—C11F—H11F119.6
C12A—C11A—C10A120.4 (5)C12F—C11F—C10F120.7
C12A—C11A—H11A119.8C12F—C11F—H11F119.6
C10B—C11B—H11B119.9C11F—C12F—H12F118.8
C12B—C11B—C10B120.1 (5)C11F—C12F—C13F122.3
C12B—C11B—H11B119.9C13F—C12F—H12F118.8
C10C—C11C—H11C119.5C8F—C13F—C12F117.0
C12C—C11C—C10C121.0 (7)C14F—C13F—C8F120.5
C12C—C11C—H11C119.5C14F—C13F—C12F122.5
C10D—C11D—H11D118.8C13F—C14F—H14F119.5
C12D—C11D—C10D122.4 (7)C13F—C14F—C15F121.0
C12D—C11D—H11D118.8C15F—C14F—H14F119.5
C11A—C12A—H12A119.0C14F—C15F—C16F121.5
C11A—C12A—C13A121.9 (5)C14F—C15F—C20F119.5
C13A—C12A—H12A119.0C20F—C15F—C16F119.1
C11B—C12B—H12B119.0C15F—C16F—H16F120.0
C11B—C12B—C13B122.1 (5)C17F—C16F—C15F120.0
C13B—C12B—H12B119.0C17F—C16F—H16F120.0
C11C—C12C—H12C119.6C16F—C17F—H17F119.5
C11C—C12C—C13C120.8 (7)C16F—C17F—C18F121.0
C13C—C12C—H12C119.6C18F—C17F—H17F119.5
C11D—C12D—H12D120.2C17F—C18F—H18F119.9
C11D—C12D—C13D119.7 (7)C19F—C18F—C17F120.3
C13D—C12D—H12D120.2C19F—C18F—H18F119.9
C12A—C13A—C8A117.8 (4)C18F—C19F—H19F120.0
C14A—C13A—C8A119.6 (4)C18F—C19F—C20F120.0
C14A—C13A—C12A122.6 (5)C20F—C19F—H19F120.0
C12B—C13B—C8B117.7 (4)C7F—C20F—C19F120.4
C14B—C13B—C8B120.1 (5)C15F—C20F—C7F120.0
C14B—C13B—C12B122.2 (4)C15F—C20F—C19F119.5
C12C—C13C—C8C119.4 (6)O6B—C21B—H21C110.8
C14C—C13C—C8C119.7 (5)O6B—C21B—H21D110.8
C14C—C13C—C12C120.9 (6)O6B—C21B—C22B104.7 (15)
C8D—C13D—C12D118.8 (7)H21C—C21B—H21D108.9
C14D—C13D—C8D119.4 (5)C22B—C21B—H21C110.8
C14D—C13D—C12D121.8 (6)C22B—C21B—H21D110.8
C13A—C14A—H14A119.3C21B—C22B—H22C111.2
C15A—C14A—C13A121.4 (4)C21B—C22B—H22D111.2
C15A—C14A—H14A119.3C21B—C22B—C23B102.6 (16)
C13B—C14B—H14B119.2H22C—C22B—H22D109.2
C13B—C14B—C15B121.7 (4)C23B—C22B—H22C111.2
C15B—C14B—H14B119.2C23B—C22B—H22D111.2
C13C—C14C—H14C119.0C22B—C23B—H23C110.3
C13C—C14C—C15C121.9 (5)C22B—C23B—H23D110.3
C15C—C14C—H14C119.0H23C—C23B—H23D108.6
C13D—C14D—H14D118.8C24B—C23B—C22B106.9 (13)
C13D—C14D—C15D122.4 (5)C24B—C23B—H23C110.3
C15D—C14D—H14D118.8C24B—C23B—H23D110.3
C14A—C15A—C16A121.8 (4)O6B—C24B—H24C110.0
C14A—C15A—C20A119.3 (4)O6B—C24B—H24D110.0
C16A—C15A—C20A118.9 (4)C23B—C24B—O6B108.2 (12)
C14B—C15B—C16B122.3 (5)C23B—C24B—H24C110.0
C14B—C15B—C20B119.0 (4)C23B—C24B—H24D110.0
C20B—C15B—C16B118.6 (5)H24C—C24B—H24D108.4
C14C—C15C—C16C122.1 (5)H29D—C29B—H29E109.5
C14C—C15C—C20C119.5 (5)H29D—C29B—H29F109.5
C20C—C15C—C16C118.4 (5)H29E—C29B—H29F109.5
C14D—C15D—C16D122.8 (5)C30B—C29B—H29D109.5
C14D—C15D—C20D118.2 (6)C30B—C29B—H29E109.5
C16D—C15D—C20D119.0 (5)C30B—C29B—H29F109.5
C15A—C16A—H16A119.6C31B—C30B—C29B119.4
C17A—C16A—C15A120.8 (5)C35B—C30B—C29B120.5
C17A—C16A—H16A119.6C35B—C30B—C31B120.0
C15B—C16B—H16B119.2C30B—C31B—H31B120.0
C17B—C16B—C15B121.6 (5)C32B—C31B—C30B119.9
C17B—C16B—H16B119.2C32B—C31B—H31B120.0
C15C—C16C—H16C119.4C31B—C32B—H32B120.0
C17C—C16C—C15C121.1 (5)C31B—C32B—C33B120.1
C17C—C16C—H16C119.4C33B—C32B—H32B120.0
C15D—C16D—H16D119.1C32B—C33B—H33B120.0
C17D—C16D—C15D121.9 (5)C32B—C33B—C34B120.0
C17D—C16D—H16D119.1C34B—C33B—H33B120.0
C16A—C17A—H17A119.6C33B—C34B—H34B120.0
C16A—C17A—C18A120.8 (4)C35B—C34B—C33B120.0
C18A—C17A—H17A119.6C35B—C34B—H34B120.0
C16B—C17B—H17B119.9C30B—C35B—H35B120.0
C16B—C17B—C18B120.2 (5)C34B—C35B—C30B120.0
C18B—C17B—H17B119.9C34B—C35B—H35B120.0
C16C—C17C—H17C119.7H43D—C43B—H43E109.5
C16C—C17C—C18C120.5 (5)H43D—C43B—H43F109.5
C18C—C17C—H17C119.7H43E—C43B—H43F109.5
C16D—C17D—H17D120.4C44B—C43B—H43D109.5
C16D—C17D—C18D119.2 (5)C44B—C43B—H43E109.5
C18D—C17D—H17D120.4C44B—C43B—H43F109.5
C17A—C18A—H18A119.9C45B—C44B—C43B119.4
C19A—C18A—C17A120.3 (5)C49B—C44B—C43B120.5
C19A—C18A—H18A119.9C49B—C44B—C45B120.0
C17B—C18B—H18B120.0C44B—C45B—H45B120.0
C19B—C18B—C17B120.0 (5)C46B—C45B—C44B120.0
C19B—C18B—H18B120.0C46B—C45B—H45B120.0
C17C—C18C—H18C119.7C45B—C46B—H46B120.0
C19C—C18C—C17C120.6 (5)C45B—C46B—C47B120.0
C19C—C18C—H18C119.7C47B—C46B—H46B120.0
C17D—C18D—H18D119.8C46B—C47B—H47B120.0
C19D—C18D—C17D120.4 (5)C48B—C47B—C46B120.0
C19D—C18D—H18D119.8C48B—C47B—H47B120.0
C18A—C19A—H19A119.6C47B—C48B—H48B120.0
C18A—C19A—C20A120.9 (5)C47B—C48B—C49B119.9
C20A—C19A—H19A119.6C49B—C48B—H48B120.0
C18B—C19B—H19B119.0C44B—C49B—C48B120.1
C18B—C19B—C20B122.0 (5)C44B—C49B—H49B120.0
C20B—C19B—H19B119.0C48B—C49B—H49B120.0
C18C—C19C—H19C119.4H36A—C36B—H36B109.5
C18C—C19C—C20C121.2 (5)H36A—C36B—H36C109.5
C20C—C19C—H19C119.4H36B—C36B—H36C109.5
C18D—C19D—H19D119.3C37B—C36B—H36A109.5
C18D—C19D—C20D121.4 (5)C37B—C36B—H36B109.5
C20D—C19D—H19D119.3C37B—C36B—H36C109.5
C7A—C20A—C15A120.1 (4)C38B—C37B—C36B119.3
C7A—C20A—C19A121.7 (4)C42B—C37B—C36B120.6
C19A—C20A—C15A118.2 (4)C42B—C37B—C38B120.0
C7B—C20B—C15B120.3 (4)C37B—C38B—H38B120.0
C7B—C20B—C19B122.1 (4)C39B—C38B—C37B119.9
C19B—C20B—C15B117.6 (4)C39B—C38B—H38B120.0
C7C—C20C—C15C120.4 (5)C38B—C39B—H39B120.0
C7C—C20C—C19C121.4 (4)C38B—C39B—C40B120.0
C15C—C20C—C19C118.2 (4)C40B—C39B—H39B120.0
C7D—C20D—C15D120.4 (5)C39B—C40B—H40B120.0
C7D—C20D—C19D121.5 (4)C41B—C40B—C39B120.0
C15D—C20D—C19D118.1 (5)C41B—C40B—H40B120.0
O5—C25—H25A110.5C40B—C41B—H41B120.0
O5—C25—H25B110.5C40B—C41B—C42B119.9
O5—C25—C26106.4 (4)C42B—C41B—H41B120.0
H25A—C25—H25B108.6C37B—C42B—C41B120.1
C26—C25—H25A110.5C37B—C42B—H42B120.0
C26—C25—H25B110.5C41B—C42B—H42B120.0
C25—C26—H26A110.3H36D—C36A—H36E109.5
C25—C26—H26B110.3H36D—C36A—H36F109.5
C25—C26—C27107.1 (4)H36E—C36A—H36F109.5
H26A—C26—H26B108.6C37A—C36A—H36D109.5
C27—C26—H26A110.3C37A—C36A—H36E109.5
C27—C26—H26B110.3C37A—C36A—H36F109.5
C26—C27—H27A111.0C38A—C37A—C36A119.3
C26—C27—H27B111.0C42A—C37A—C36A120.5
H27A—C27—H27B109.0C42A—C37A—C38A120.0
C28—C27—C26103.9 (5)C37A—C38A—H38A120.0
C28—C27—H27A111.0C39A—C38A—C37A119.9
C28—C27—H27B111.0C39A—C38A—H38A120.0
O5—C28—C27103.9 (4)C38A—C39A—H39A120.0
O5—C28—H28A111.0C38A—C39A—C40A120.0
O5—C28—H28B111.0C40A—C39A—H39A120.0
C27—C28—H28A111.0C39A—C40A—H40A120.0
C27—C28—H28B111.0C41A—C40A—C39A120.0
H28A—C28—H28B109.0C41A—C40A—H40A120.0
H43A—C43A—H43B109.5C40A—C41A—H41A120.0
H43A—C43A—H43C109.5C40A—C41A—C42A120.0
H43B—C43A—H43C109.5C42A—C41A—H41A120.0
C44A—C43A—H43A109.5C37A—C42A—C41A120.1
C44A—C43A—H43B109.5C37A—C42A—H42A120.0
C44A—C43A—H43C109.5C41A—C42A—H42A120.0
Yb1—O1—C1D—C2D51.1 (6)C16A—C15A—C20A—C19A4.1 (6)
Yb1—O1—C1D—C6D131.7 (4)C16A—C17A—C18A—C19A2.4 (7)
Yb1—O2—C1B—C2B46.8 (5)C16B—C15B—C20B—C7B179.6 (4)
Yb1—O2—C1B—C6B134.9 (4)C16B—C15B—C20B—C19B1.5 (7)
Yb1—O3—C1A—C2A10.8 (12)C16B—C17B—C18B—C19B1.4 (8)
Yb1—O3—C1A—C6A169.0 (7)C16C—C15C—C20C—C7C179.3 (4)
Yb1—O5—C25—C26155.3 (4)C16C—C15C—C20C—C19C0.4 (6)
Yb1—O5—C28—C27146.7 (4)C16C—C17C—C18C—C19C0.7 (7)
Yb1—O7—C1E—C2E80.0 (7)C16D—C15D—C20D—C7D177.2 (4)
Yb1—O7—C1E—C6E98.2 (6)C16D—C15D—C20D—C19D3.7 (6)
Yb1—O7—C1F—C6F118.8 (4)C16D—C17D—C18D—C19D2.9 (8)
Yb1—O7—C1F—C2F64.8 (7)C17A—C18A—C19A—C20A0.4 (7)
Yb1—O6A—C21A—C22A161.4 (11)C17B—C18B—C19B—C20B0.2 (8)
Yb1—O6A—C24A—C23A150.2 (8)C17C—C18C—C19C—C20C2.3 (7)
Yb1—O6B—C21B—C22B177.6 (12)C17D—C18D—C19D—C20D0.5 (7)
Yb1—O6B—C24B—C23B177.3 (8)C18A—C19A—C20A—C7A176.6 (4)
Yb2—O1—C1D—C2D72.2 (5)C18A—C19A—C20A—C15A2.8 (6)
Yb2—O1—C1D—C6D104.9 (4)C18B—C19B—C20B—C7B179.4 (5)
Yb2—O2—C1B—C2B76.0 (5)C18B—C19B—C20B—C15B1.7 (7)
Yb2—O2—C1B—C6B102.3 (4)C18C—C19C—C20C—C7C177.6 (4)
Yb2—O4—C1C—C2C40.5 (16)C18C—C19C—C20C—C15C2.1 (6)
Yb2—O4—C1C—C6C138.5 (12)C18D—C19D—C20D—C7D178.2 (5)
Yb2—O7—C1E—C2E44.8 (5)C18D—C19D—C20D—C15D2.8 (7)
Yb2—O7—C1E—C6E137.0 (4)C20A—C7A—C8A—C9A178.3 (4)
Yb2—O7—C1F—C6F131.8 (3)C20A—C7A—C8A—C13A2.5 (6)
Yb2—O7—C1F—C2F44.6 (6)C20A—C15A—C16A—C17A2.3 (7)
O1—C1D—C2D—C3D177.1 (4)C20B—C7B—C8B—C9B179.4 (5)
O1—C1D—C6D—C5D177.4 (4)C20B—C7B—C8B—C13B0.3 (7)
O1—C1D—C6D—C7D2.1 (7)C20B—C15B—C16B—C17B0.1 (8)
O2—C1B—C2B—C3B176.9 (4)C20C—C7C—C8C—C9C176.7 (4)
O2—C1B—C6B—C5B175.7 (4)C20C—C7C—C8C—C13C1.5 (7)
O2—C1B—C6B—C7B9.3 (7)C20C—C15C—C16C—C17C1.1 (7)
O3—C1A—C2A—C3A178.9 (4)C20D—C7D—C8D—C9D179.1 (5)
O3—C1A—C6A—C5A178.2 (4)C20D—C7D—C8D—C13D0.8 (7)
O3—C1A—C6A—C7A0.5 (6)C20D—C15D—C16D—C17D1.4 (7)
O4—C1C—C2C—C3C179.5 (5)C25—O5—C28—C2736.8 (5)
O4—C1C—C6C—C5C179.3 (5)C25—C26—C27—C2814.6 (7)
O4—C1C—C6C—C7C0.5 (7)C26—C27—C28—O531.3 (6)
O5—C25—C26—C277.5 (7)C28—O5—C25—C2627.7 (6)
O7—C1E—C2E—C3E178.3 (6)C43A—C44A—C45A—C46A175.6
O7—C1E—C6E—C5E178.1 (7)C43A—C44A—C49A—C48A175.5
O7—C1E—C6E—C7E4.7 (6)C44A—C45A—C46A—C47A0.1
O7—C1F—C2F—C3F176.3 (7)C45A—C44A—C49A—C48A0.2
C1A—C2A—C3A—C4A3.0 (7)C45A—C46A—C47A—C48A0.0
C1A—C6A—C7A—C8A83.9 (6)C46A—C47A—C48A—C49A0.0
C1A—C6A—C7A—C20A101.7 (5)C47A—C48A—C49A—C44A0.2
C1B—C2B—C3B—C4B0.7 (8)C49A—C44A—C45A—C46A0.2
C1B—C6B—C7B—C8B112.4 (5)O6A—C21A—C22A—C23A14.7 (16)
C1B—C6B—C7B—C20B69.7 (6)C1E—C2E—C3E—C4E0.0
C1C—C2C—C3C—C4C0.2 (8)C1E—C6E—C7E—C8E107.6 (4)
C1C—C6C—C7C—C8C114.8 (5)C1E—C6E—C7E—C20E84.8 (4)
C1C—C6C—C7C—C20C64.2 (6)C2E—C1E—C6E—C5E0.0
C1D—C2D—C3D—C4D0.5 (8)C2E—C1E—C6E—C7E177.2 (6)
C1D—C6D—C7D—C8D115.4 (5)C2E—C3E—C4E—C5E0.0
C1D—C6D—C7D—C20D63.9 (6)C3E—C4E—C5E—C6E0.0
C2A—C1A—C6A—C5A2.0 (6)C4E—C5E—C6E—C1E0.0
C2A—C1A—C6A—C7A179.3 (4)C4E—C5E—C6E—C7E177.1 (6)
C2A—C3A—C4A—C5A2.1 (7)C5E—C6E—C7E—C8E75.2 (5)
C2B—C1B—C6B—C5B6.0 (7)C5E—C6E—C7E—C20E92.3 (5)
C2B—C1B—C6B—C7B169.0 (4)C6E—C1E—C2E—C3E0.0
C2B—C3B—C4B—C5B1.9 (8)C6E—C7E—C8E—C9E8.1 (4)
C2C—C1C—C6C—C5C0.4 (7)C6E—C7E—C8E—C13E173.3 (4)
C2C—C1C—C6C—C7C179.4 (4)C6E—C7E—C20E—C15E170.8 (4)
C2C—C3C—C4C—C5C0.3 (9)C6E—C7E—C20E—C19E10.3 (4)
C2D—C1D—C6D—C5D0.3 (7)C7E—C8E—C9E—C10E175.4
C2D—C1D—C6D—C7D179.2 (4)C7E—C8E—C13E—C12E175.4
C2D—C3D—C4D—C5D0.6 (8)C7E—C8E—C13E—C14E5.6
C3A—C4A—C5A—C6A0.8 (7)C16E—C15E—C20E—C7E179.2
C3B—C4B—C5B—C6B0.4 (9)C16E—C15E—C20E—C19E0.3
C3C—C4C—C5C—C6C0.5 (9)C16E—C17E—C18E—C19E3.8
C3D—C4D—C5D—C6D0.2 (8)C8E—C7E—C20E—C15E3.2
C4A—C5A—C6A—C1A2.9 (6)C8E—C7E—C20E—C19E177.9
C4A—C5A—C6A—C7A178.4 (4)C8E—C9E—C10E—C11E0.7
C4B—C5B—C6B—C1B3.6 (8)C8E—C13E—C14E—C15E3.3
C4B—C5B—C6B—C7B171.5 (5)C9E—C8E—C13E—C12E3.3
C4C—C5C—C6C—C1C0.2 (8)C9E—C8E—C13E—C14E175.7
C4C—C5C—C6C—C7C180.0 (5)C9E—C10E—C11E—C12E1.9
C4D—C5D—C6D—C1D0.2 (7)C10E—C11E—C12E—C13E1.9
C4D—C5D—C6D—C7D179.3 (5)C11E—C12E—C13E—C8E0.7
C5A—C6A—C7A—C8A94.8 (5)C11E—C12E—C13E—C14E178.3
C5A—C6A—C7A—C20A79.6 (5)C12E—C13E—C14E—C15E177.7
C5B—C6B—C7B—C8B72.7 (7)C13E—C8E—C9E—C10E3.3
C5B—C6B—C7B—C20B105.2 (5)C13E—C14E—C15E—C16E179.2
C5C—C6C—C7C—C8C65.0 (6)C13E—C14E—C15E—C20E0.9
C5C—C6C—C7C—C20C116.0 (5)C14E—C15E—C20E—C7E0.9
C5D—C6D—C7D—C8D65.1 (6)C14E—C15E—C20E—C19E179.8
C5D—C6D—C7D—C20D115.6 (5)C15E—C16E—C17E—C18E4.3
C6A—C1A—C2A—C3A0.9 (6)C17E—C16E—C15E—C14E177.7
C6A—C7A—C8A—C9A7.3 (7)C17E—C16E—C15E—C20E2.2
C6A—C7A—C8A—C13A172.0 (4)C17E—C18E—C19E—C20E1.3
C6A—C7A—C20A—C15A170.4 (4)C18E—C19E—C20E—C7E179.6
C6A—C7A—C20A—C19A9.0 (6)C18E—C19E—C20E—C15E0.7
C6B—C1B—C2B—C3B4.8 (7)C20E—C7E—C8E—C9E175.8
C6B—C7B—C8B—C9B2.8 (7)C20E—C7E—C8E—C13E5.5
C6B—C7B—C8B—C13B178.2 (4)C21A—O6A—C24A—C23A11.8 (14)
C6B—C7B—C20B—C15B178.7 (4)C21A—C22A—C23A—C24A21.6 (14)
C6B—C7B—C20B—C19B0.1 (7)C22A—C23A—C24A—O6A21.8 (14)
C6C—C1C—C2C—C3C0.6 (7)C24A—O6A—C21A—C22A2.1 (14)
C6C—C7C—C8C—C9C2.4 (7)C29A—C30A—C31A—C32A175.6
C6C—C7C—C8C—C13C179.5 (4)C29A—C30A—C35A—C34A175.5
C6C—C7C—C20C—C15C178.7 (4)C30A—C31A—C32A—C33A0.1
C6C—C7C—C20C—C19C1.7 (6)C31A—C30A—C35A—C34A0.2
C6D—C1D—C2D—C3D0.1 (7)C31A—C32A—C33A—C34A0.1
C6D—C7D—C8D—C9D0.2 (7)C32A—C33A—C34A—C35A0.1
C6D—C7D—C8D—C13D179.8 (4)C33A—C34A—C35A—C30A0.1
C6D—C7D—C20D—C15D176.9 (4)C35A—C30A—C31A—C32A0.2
C6D—C7D—C20D—C19D4.1 (7)O6B—C21B—C22B—C23B21.5 (17)
C7A—C8A—C9A—C10A179.4 (5)C5F—C6F—C1F—O7176.7 (7)
C7A—C8A—C13A—C12A179.7 (5)C5F—C6F—C1F—C2F0.0
C7A—C8A—C13A—C14A0.4 (7)C5F—C6F—C7F—C8F102.9 (5)
C7B—C8B—C9B—C10B178.3 (5)C5F—C6F—C7F—C20F73.1 (6)
C7B—C8B—C13B—C12B178.7 (5)C6F—C5F—C4F—C3F0.0
C7B—C8B—C13B—C14B0.1 (7)C6F—C1F—C2F—C3F0.0
C7C—C8C—C9C—C10C177.5 (5)C6F—C7F—C8F—C9F1.9 (5)
C7C—C8C—C13C—C12C178.1 (5)C6F—C7F—C8F—C13F179.2 (5)
C7C—C8C—C13C—C14C0.0 (7)C6F—C7F—C20F—C15F178.6 (5)
C7D—C8D—C9D—C10D179.1 (5)C6F—C7F—C20F—C19F0.2 (5)
C7D—C8D—C13D—C12D179.0 (5)C1F—C6F—C7F—C8F73.9 (6)
C7D—C8D—C13D—C14D3.0 (7)C1F—C6F—C7F—C20F110.1 (5)
C8A—C7A—C20A—C15A4.1 (6)C1F—C2F—C3F—C4F0.0
C8A—C7A—C20A—C19A176.5 (4)C2F—C3F—C4F—C5F0.0
C8A—C9A—C10A—C11A1.5 (8)C4F—C5F—C6F—C1F0.0
C8A—C13A—C14A—C15A0.1 (7)C4F—C5F—C6F—C7F176.9 (7)
C8B—C7B—C20B—C15B0.8 (7)C7F—C6F—C1F—O70.1 (6)
C8B—C7B—C20B—C19B178.1 (4)C7F—C6F—C1F—C2F176.7 (7)
C8B—C9B—C10B—C11B0.7 (8)C7F—C8F—C9F—C10F179.6
C8B—C13B—C14B—C15B0.1 (7)C7F—C8F—C13F—C12F179.2
C8C—C7C—C20C—C15C2.3 (6)C7F—C8F—C13F—C14F0.8
C8C—C7C—C20C—C19C177.4 (4)C8F—C7F—C20F—C15F5.4
C8C—C9C—C10C—C11C0.7 (10)C8F—C7F—C20F—C19F175.8
C8C—C13C—C14C—C15C0.7 (8)C8F—C9F—C10F—C11F1.3
C8D—C7D—C20D—C15D2.5 (7)C8F—C13F—C14F—C15F0.9
C8D—C7D—C20D—C19D176.5 (4)C9F—C8F—C13F—C12F0.3
C8D—C9D—C10D—C11D0.8 (9)C9F—C8F—C13F—C14F179.8
C8D—C13D—C14D—C15D1.8 (8)C9F—C10F—C11F—C12F3.8
C9A—C8A—C13A—C12A1.0 (7)C10F—C11F—C12F—C13F4.3
C9A—C8A—C13A—C14A179.7 (4)C11F—C12F—C13F—C8F2.2
C9A—C10A—C11A—C12A2.1 (9)C11F—C12F—C13F—C14F177.7
C9B—C8B—C13B—C12B0.4 (7)C12F—C13F—C14F—C15F179.2
C9B—C8B—C13B—C14B179.0 (5)C13F—C8F—C9F—C10F0.7
C9B—C10B—C11B—C12B0.2 (9)C13F—C14F—C15F—C16F177.7
C9C—C8C—C13C—C12C0.2 (7)C13F—C14F—C15F—C20F3.2
C9C—C8C—C13C—C14C178.2 (5)C14F—C15F—C16F—C17F178.3
C9C—C10C—C11C—C12C0.1 (11)C14F—C15F—C20F—C7F5.5
C9D—C8D—C13D—C12D1.0 (7)C14F—C15F—C20F—C19F175.7
C9D—C8D—C13D—C14D177.0 (5)C15F—C16F—C17F—C18F1.9
C9D—C10D—C11D—C12D2.6 (10)C16F—C15F—C20F—C7F175.4
C10A—C11A—C12A—C13A1.1 (10)C16F—C15F—C20F—C19F3.4
C10B—C11B—C12B—C13B0.2 (9)C16F—C17F—C18F—C19F2.0
C10C—C11C—C12C—C13C0.5 (11)C17F—C18F—C19F—C20F0.6
C10D—C11D—C12D—C13D2.6 (10)C18F—C19F—C20F—C7F175.5
C11A—C12A—C13A—C8A0.5 (9)C18F—C19F—C20F—C15F3.3
C11A—C12A—C13A—C14A179.7 (6)C20F—C7F—C8F—C9F178.0
C11B—C12B—C13B—C8B0.1 (8)C20F—C7F—C8F—C13F3.1
C11B—C12B—C13B—C14B178.5 (5)C20F—C15F—C16F—C17F0.8
C11C—C12C—C13C—C8C0.4 (9)C21B—O6B—C24B—C23B32.3 (14)
C11C—C12C—C13C—C14C177.6 (6)C21B—C22B—C23B—C24B2.5 (16)
C11D—C12D—C13D—C8D0.7 (8)C22B—C23B—C24B—O6B17.1 (14)
C11D—C12D—C13D—C14D178.6 (6)C24B—O6B—C21B—C22B32.6 (16)
C12A—C13A—C14A—C15A179.2 (5)C29B—C30B—C31B—C32B175.6
C12B—C13B—C14B—C15B178.6 (5)C29B—C30B—C35B—C34B175.4
C12C—C13C—C14C—C15C177.3 (5)C30B—C31B—C32B—C33B0.0
C12D—C13D—C14D—C15D179.8 (5)C31B—C30B—C35B—C34B0.3
C13A—C8A—C9A—C10A0.1 (7)C31B—C32B—C33B—C34B0.0
C13A—C14A—C15A—C16A177.4 (4)C32B—C33B—C34B—C35B0.1
C13A—C14A—C15A—C20A1.5 (7)C33B—C34B—C35B—C30B0.2
C13B—C8B—C9B—C10B0.8 (8)C35B—C30B—C31B—C32B0.2
C13B—C14B—C15B—C16B180.0 (5)C43B—C44B—C45B—C46B175.6
C13B—C14B—C15B—C20B0.4 (7)C43B—C44B—C49B—C48B175.4
C13C—C8C—C9C—C10C0.8 (8)C44B—C45B—C46B—C47B0.0
C13C—C14C—C15C—C16C177.7 (5)C45B—C44B—C49B—C48B0.2
C13C—C14C—C15C—C20C0.1 (7)C45B—C46B—C47B—C48B0.0
C13D—C8D—C9D—C10D1.0 (8)C46B—C47B—C48B—C49B0.1
C13D—C14D—C15D—C16D179.4 (5)C47B—C48B—C49B—C44B0.2
C13D—C14D—C15D—C20D1.4 (7)C49B—C44B—C45B—C46B0.1
C14A—C15A—C16A—C17A178.8 (5)C36B—C37B—C38B—C39B175.6
C14A—C15A—C20A—C7A3.6 (6)C36B—C37B—C42B—C41B175.5
C14A—C15A—C20A—C19A177.0 (4)C37B—C38B—C39B—C40B0.0
C14B—C15B—C16B—C17B179.7 (5)C38B—C37B—C42B—C41B0.3
C14B—C15B—C20B—C7B0.8 (7)C38B—C39B—C40B—C41B0.0
C14B—C15B—C20B—C19B178.1 (4)C39B—C40B—C41B—C42B0.0
C14C—C15C—C16C—C17C176.5 (5)C40B—C41B—C42B—C37B0.2
C14C—C15C—C20C—C7C1.6 (7)C42B—C37B—C38B—C39B0.2
C14C—C15C—C20C—C19C178.1 (4)C36A—C37A—C38A—C39A175.6
C14D—C15D—C16D—C17D177.7 (5)C36A—C37A—C42A—C41A175.5
C14D—C15D—C20D—C7D3.6 (7)C37A—C38A—C39A—C40A0.0
C14D—C15D—C20D—C19D175.5 (4)C38A—C37A—C42A—C41A0.2
C15A—C16A—C17A—C18A0.9 (7)C38A—C39A—C40A—C41A0.1
C15B—C16B—C17B—C18B1.6 (8)C39A—C40A—C41A—C42A0.0
C15C—C16C—C17C—C18C1.0 (8)C40A—C41A—C42A—C37A0.1
C15D—C16D—C17D—C18D1.9 (8)C42A—C37A—C38A—C39A0.2
C16A—C15A—C20A—C7A175.3 (4)
 

Acknowledgements

DJB wishes to acknowledge the preliminary investigations of Karen Button that led to this work. Funding for this research was provided by the Natural Sciences and Engineering Research Council of Canada.

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