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. Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) - 3.3898 (0.0014) x + 13.7552 (0.0080) y + 2.0177 (0.0070) z = 8.9676 (0.0037) * 0.0227 (0.0011) S1 * 0.0005 (0.0015) C2 * -0.0077 (0.0015) N3 * -0.0083 (0.0019) C3A * 0.0016 (0.0017) C4 * 0.0176 (0.0017) C5 * 0.0019 (0.0017) C6 * -0.0169 (0.0016) C7 * -0.0115 (0.0018) C7A Rms deviation of fitted atoms = 0.0124 - 3.2516 (0.0012) x + 14.6654 (0.0053) y + 0.7477 (0.0068) z = 9.1325 (0.0065) Angle to previous plane (with approximate esd) = 6.467 ( 0.060 ) * -0.0054 (0.0017) C8 * -0.0016 (0.0018) C9 * 0.0001 (0.0019) C10 * -0.0072 (0.0017) C11 * 0.0011 (0.0017) C12 * -0.0035 (0.0017) C13 * -0.0017 (0.0017) C14 * 0.0079 (0.0019) C15 * 0.0022 (0.0016) C16 * 0.0136 (0.0014) O1 * -0.0054 (0.0014) O2 Rms deviation of fitted atoms = 0.0059#======================================================================Short contact: 3.6259 (0.0010) S1 - S1_$4 Operator $4: -x, 1-y, 1-z

Refinement. The hydrogen atoms were included using a riding model starting from calculated positions (C—Haromatic 0.95 Å). The U(H) values were fixed at 1.2 times the equivalent Uiso value of the parent carbon atoms.