Table 5. Total electrostatic interaction energy between interacting dimers in the crystal and the standard deviation in the sample.

The energy summation was performed with a unitary coefficient for all dimers except for the involutional symmetry operators (−x, −y + 2, −z and −x + 1, −y + 2, −z) which were counted as half. Non-involutional symmetry operators f form two equivalent dimers around the reference molecule, with operators f and f ⁻¹. The SSDs were computed on 20 deviating models generated using the full least-squares normal matrix (‘SSD all parameters’) and using the reduced normal matrix obtained excluding the contributions of U _ij parameters (‘SSD no U_ij’).

Symmetry	E elec (kJ mol−1)	SSD all parameters	SSD no Uij
−x, −y + 2, −z	−62.2	4.2	5.1
−x + ½, y − ½, z	−37.2	3.2	2.7
−x + 1, −y + 2, −z	−16.5	1.7	1.7
−x + , y − ½, z	−9.1	3.0	2.0
x − 1, y, z	−1.1	2.0	1.7
−x + , y − ½, z	0.5	2.4	2.3
−x + 2, y − ½, −z + ½	2.4	1.8	1.2
x − ½, y, −z + ½	6.2	3.1	2.3
Sum	−77.7	14.8	8.9