SCSD for refcode POCCIU retrieved from the porphyrin dataset using D_4h symmetry

Table 1; SCSD parameters derived from the atom positions

Symm	Sum (SCSD, Å)	PCA Err	PCA (1)	PCA (2)
A1g	5.99	0.58	4.60	-2.85
A2g	0.06	0.03	-0.04	0.03
B1g	0.51	0.08	0.47	-0.06
B2g	0.91	0.03	0.89	-0.11
A1u	0.03	0.00	-0.02	0.01
A2u	11.75	0.50	-11.86	-0.35
B1u	0.84	0.01	0.87	-0.06
B2u	0.49	0.03	-0.49	0.05
Egx	0.14	0.04	0.11	0.06
Egy	0.15	0.13	-0.02	-0.04
Egx+y	0.12	0.07	-0.10	-0.01
Egx-y	0.15	0.11	-0.07	0.07
Eux	0.13	0.09	-0.04	-0.06
Euy	0.10	0.07	0.06	-0.01
Eux+y	0.09	0.06	-0.02	-0.05
Eux-y	0.16	0.10	-0.09	0.03

Figure 1; Neoplastic representation of the SCSD parameters

Figure 2; Atom positions and symmetric decomposition modes

Table 2; Most similar in precalculated databases