Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.=============================================================================Short contacts:3.1027 (0.0010) Br - O2_$5 2.9569 (0.0014) N3 - O1_$6176.07 (0.05) C4 - Br - O2_$5 117.45 (0.08) Br - O2_$5 - N3_$5 88.60 (0.07) C12 - N3 - O1_$6 133.52 (0.08) N3 - O1_$6 - C8_$6Operators for generating equivalent atoms: $5 x - 2, y + 1, z + 1 $6 - x + 1, -y + 1, -z=============================================================================Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane)0.3935 (0.0035) x + 6.9720 (0.0023) y - 6.7731 (0.0052) z = 1.9340 (0.0046)* -0.0103 (0.0010) C1 * -0.0015 (0.0010) C2 * 0.0088 (0.0011) C3 * 0.0055 (0.0012) C4 * 0.0052 (0.0011) C5 * 0.0019 (0.0010) C6 * -0.0096 (0.0006) BrRms deviation of fitted atoms = 0.00694.0311 (0.0033) x + 7.2756 (0.0034) y - 0.4894 (0.0028) z = 5.0905 (0.0022)Angle to previous plane (with approximate e.s.d.) = 38.42 (0.04)* 0.0108 (0.0009) C8 * -0.1154 (0.0007) O1 * 0.1064 (0.0009) N2 * 0.0391 (0.0010) C7 * -0.1107 (0.0006) S * 0.0699 (0.0006) N1Rms deviation of fitted atoms = 0.0851- 1.1638 (0.0036) x + 5.3585 (0.0037) y - 9.2611 (0.0039) z = 0.3293 (0.0031)Angle to previous plane (with approximate e.s.d.) = 56.27 (0.04)* -0.0141 (0.0009) C9 * 0.0107 (0.0009) C10 * 0.0018 (0.0009) C11 * -0.0108 (0.0009) C12 * 0.0072 (0.0009) C13 * 0.0053 (0.0009) C14Rms deviation of fitted atoms = 0.00921.5803 (0.0099) x - 4.5675 (0.0126) y + 10.0071 (0.0113) z = 0.2418 (0.0080)Angle to previous plane (with approximate e.s.d.) = 6.52 (0.17)* 0.0000 (0.0000) N3 * 0.0000 (0.0000) O2 * 0.0000 (0.0000) O3Rms deviation of fitted atoms = 0.0000

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.