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All ab initio calculations were performed using the TURBOMOLE program package. (For an overview of TURBOMOLE's capabilities see: R. Ahlrichs, M. v. Arnim, in Methods and Techniques in Computational Chemistry: METECC-95, Eds : E. Clementi, G. Corongiu) Geometries have been calculated at the RI-DFT (K. Eichkorn, O. Treutler, H. Ihm, M. Häser, R. Ahlrichs, Chem. Phys. Letters 1995, 242, 652) level with the Becke-Perdew functional using TURBOMOLE's SV(P) basis sets (K. Eichkorn, F. Weinend, O. Treutler, R. Ahlrichs, Theor. Chem. Acc. 1997, 97, 119). Energies were calculated at the MP2 level with TZVP basis sets by optimization for different rotation angles.
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note
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-3. Crystallographic data (excluding structure factors) for the structure reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no. CCDC-101134. Copies of the data can be obtained free of charge on application to: The Director, CCDC, 12 Union Road, Cambridge CB2 1EZ, UK, [Fax: (internat.) +44 (0)1223 336033, e-mail: deposit@chemcrys.cam.ac.uk].
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