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note
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Molecular modeling experiments employed Macromodel 9.1 equipped with the Maestro 7.5 graphical interface (Schrödinger, LLC, New York, NY, 2005) installed on a Linux Red Hat 9.0 system, and were performed using the MMFF force field.
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74049147438
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note
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int = 0.041). The structure was solved by direct methods. R1 = 0.0585 (I >2.00σ(I)). All calculations were performed using the CrystalStructure crystallographic software package except for refinement, which was performed using shelxl-97. The refined fractional atomic coordinates, bond lengths, bond angles, and thermal parameters have been deposited at the Cambridge Crystallographic Data Centre (CCDC). CCDC 753644 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via http://www.ccdc.cam.ac.uk/deposit, or from the CCDC, 12 Union Road, Cambridge CB2 1EZ, UK (fax: +44 1223 336 033; e-mail: deposit@ccdc.cam.ac.uk).
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