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These data can be obtained free of charge from the Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk\/data_request\/cif. Crystals suitable for the X-ray structural determination were mounted on a Mac Science DIP2030 imaging plate diffractometer and irradiated with graphite-monochromated Mo K\u03b1 radition (\u03bb = 0.710\u200973 \u00c5) at \u2212100 \u00b0C for the data collection. The unit cell parameters were determined by separately autoindexing several images in each data set using the DENZO program (MAC Science).23For each data set, the rotation images were collected in 3\u00b0 increments with a total rotation of 180\u00b0 about the \u03c6 axis. The data were processed usingSCALEPACK. The structure was solved by a direct method with theSHELX-97program.24Refinement onF\u20092was carried out using the full-matrix least squares with theSHELX-97program.24All non-hydrogen atoms except for the disordered atoms were refined using anisotropic thermal parameters. Crystallographic data for1a:\u2009 monoclinic system, space groupP21\/c(No. 14),a= 8.3040(3) \u00c5,b= 16.0250(7) \u00c5,c= 17.9010(10) \u00c5, \u03b2 = 99.950(2)\u00b0,V= 2346.28(19) \u00c53,Z= 4,Dcalc= 1.745 g cm-3, data\/param = 4781\/337, R1 [I> 2\u03c3(I)] = 0.0508, wR2 (all data) = 0.1424, GOF = 1.144. Crystallographic data for1b:\u2009 monoclinic system, space groupP21\/c(No. 14),a= 12.714(2) \u00c5,b= 13.013(2) \u00c5,c= 18.608(2) \u00c5, \u03b2 = 109.1290(10)\u00b0,V= 2908.6(7) \u00c53,Z= 4,Dcalc= 1.864 g cm-3, data\/param = 6597\/437, R1 [I> 2\u03c3(I)] = 0.0605, wR2 (all data) = 0.1704, GOF = 1.075. Crystallographic data for2a:\u2009 orthorhombic system, space groupP212121(No. 19),a= 11.6890(2) \u00c5,b= 12.0290(2) \u00c5,c= 16.6230(3) \u00c5,V= 2337.31(7) \u00c53,Z= 4,Dcalc= 1.751 g cm-3, data\/param = 3129\/334, R1 [I> 2\u03c3(I)] = 0.0435, wR2 (all data) = 0.1427, GOF = 1.101. Crystallographic data for2b:\u2009 triclinic system, space groupP1\u0304 (No. 2),a= 10.5300(2) \u00c5,b= 11.9040(3) \u00c5,c= 12.7020(4) \u00c5, \u03b1 = 76.8420(10)\u00b0, \u03b2 = 74.5350(10)\u00b0, \u03b3 = 78.0960(10)\u00b0,V= 1476.16(7) \u00c53,Z= 2,Dcalc= 1.837 g cm-3, data\/param = 6527\/445, R1 [I> 2\u03c3(I)] = 0.0509, wR2 (all data) = 0.1817, GOF = 1.194."},{"key":"ic700678ab00022\/ic700678ab00022_1","unstructured":"Detailed kinetic measurements for the isomerization of4bto5bwere not performed. As reported in ref 9, however, it took 3 weeks for the isomerization of4bto5bat 468 K. Therefore, \u0394G\u29e7298was estimated using the rate constant (ca. 2 \u00d7 10-6s-1) obtained at 468 K assuming that \u0394S\u29e7= ca. \u221210 eu."},{"key":"ic700678ab00023\/ic700678ab00023_1","first-page":"326","volume-title":"Methods in Enzymology","volume":"276","author":"Otwinowski Z.","year":"1997"},{"key":"ic700678ab00024\/ic700678ab00024_1","unstructured":"Sheldrick, G. 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