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The quantity used for the comparison of the experimental and the energy-minimized crystal structures with the unit-cell parameters included in the energy minimization is the root mean square Cartesian displacement excluding H atoms. ��Cartesian displacement�� is not uniquely defined when the unit cells of the two crystal structures to be compared are different, as is the case when we compare the experimental crystal structure to the DFT-D optimized structure with the unit cell allowed to vary. In this work the Cartesian displacement for an atom in two crystal structures (1) and (2) is where r i are the fractional coordinates of the atoms in crystal structure i, and G i is the transformation matrix from fractional to Cartesian coordinates for crystal structure i. This definition of Cartesian displacement has the advantages that it is symmetric with respect to the two Bleomycin nmr structures to be compared, that it varies smoothly upon smooth distortions of either or both of the two structures to be compared, and that there is no need for a user-defined parameter such as the number of molecules used for the comparison. To ensure that the results obtained for the XRPD structures could be compared against those for the SX selleck chemical structures, crystal structures with disorder [BOVDUM (Rohlicek et al., 2009 ?), CNITBZ02 (Meriles et al., 2000 ?), FURHUV08 (David, Ibberson et al., 2006 ?), HEGJAF (Brunelli & Fitch, 2003 ?), HUSQAN, HUSQIV (Wunschel et al., PRDX4 2003 ?), LIWRAK01 (Neumann et al., 2002 ?), LUKKAD02 (Bhuvanesh et al., 2005 ?), NIWFEE02 (Derollez et al., 2005 ?), PAHFIO (Johnston et al., 2004 ?), SILVAL01 (Helmholdt et al., 2007 ?), ZZZUXA04 (Damay et al., 2008 ?), ZZZVCO01, ZZZVCO02 (Damay et al., 2006 ?) and ZZZURY01 (Jaro�� & Grochala, 2011 ?)] were not attempted, even though experience shows that the main occupancy is always reproduced very well. Although the dispersion correction used in the present paper provides a correction for all elements up to Pu, the elements were restricted to C, H, B, Br, Cl, F, I, N, O and S as in the previous paper. This eliminated ten CSD entries: GUFMOJ, GUFMOJ01 (Si) (Dinnebier et al., 1999 ?), MEYGII, MEYGII01 (P) (Chernyshev et al., 2013 ?), PUXLUP01 (P) (Hernandez et al., 2002 ?), SILVEP (Se) (Helmholdt et al., 2007 ?), XOZJOM (P) (Chernyshev et al., 2009 ?), XUDTEV (Tremayne et al., 2002 ?), ZZZWNG01, ZZZWNG02 and ZZZWNG03 (Si) (Dinnebier et al., 1999 ?). For most of these structures, the energy-minimized structures can be found in the supporting information, but they are ignored in the analysis part of this paper. 13 reference codes [COTYOA, COTYOA01, COTYOA02, COTYOA03, COTZAN, COTZAN01, COTZAN02, COTZAN03, COTZAN04, COTZAN05, HXACAN26, IBPRAC03 and WEXWUT (Stone et al.