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X-ray crystal data for 1: C84H58.50B 3Br3O13.25, Mr, 1551.97, colorless block, 0.29 x 0.21 x 0.17 mm3, trigonal, space group R3 (No. 148, a, b, 27.437(2, c, 34.726(4) Å, V, 22 639(3) Å3, Z, 12, ρcalcd, 1.366 g cm-3, F000, 9462, MoKα radiation, λ, 0.71073 Å, T, 173(2) K, 2θmax, 54.4°, 54 494 reflections collected, 11 142 unique (Rint, 0.0449, Final GooF, 1.023, R1, 0.0938, wR2, 0.2814, R indices based on 5143 reflections with I > 2σI, refinement on F2, 640 parameters, 0 restraints, Lp and absorption corrections applied μ, 1.667 mm-1. One of the benzyl aromatic rings showed some disorder. All non-hydrogen atoms were refi
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-1. One of the benzyl aromatic rings showed some disorder. All non-hydrogen atoms were refined anisotropically. Structure solved by SHELXS and refinement performed by X-Seed (G. M. Sheldrick, SHELX-97 Program, University of Göttingen, 1997 and "X-Seed program": L. J. Barbour, J. Supramol. Chem. 2001, 1, 189). CCDC-613238 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif.
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0021107965
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MSROLL program. A probe radius of 1.5 Å was used to calculate the molecular volume cavity; see M. L. Connolly, Science 1983, 221, 709.
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