A Symmetry-Coordinate Structural Decomposition (SCSD) of a set of molecular coordinates decomposes this model into a set of modes aligned to the irreducible representations of the point group. The sum of SCSD modes is identical to the input atom positions, whether from a single crystal X-ray diffraction (SC-XRD) experiment or simulation of molecular shape. These data can be presented as the simple magnitudes of these separated modes, the symmetry implications of combined distortions as a Mondrian diagram (see Figure ), and an interactive visualization of vector sets in 3D space, each instructive in understanding accessed shape. From our previous studies on porphyrins, and for the examples in Table , we have found representational magnitude (e.g., B2u > 6 Å) sufficient to indicate a shape, such as saddle, providing a numerical basis for indicating transient symmetry and accessed vibrations from this principal shape. Data for exemplar case studies listed in Table is available for individual query online, with data available from the authors. The SCSD algorithm reports numeric values as a real space magnitude, in Å, and can be reported and compared between series of similar molecules (for a flowchart of the procedure see Figure ). Extracted coordinates can be used for further computational analysis through Principal Coordinate Analysis, (PCA); this additional complexity is best suited for large datasets. Individual structure analysis is designed to be as seamless to the investigator as possible, does not require any knowledge of the molecule except ideal point group symmetry and, optionally, a minimally distorted comparison example for determining totally-symmetric (Ag, A1, A1g) distortion and faster computation. . Descriptions of similar algorithms have been reported which assess the ideal point-group assignment of calculated and experimentally-determined molecules a minimization of which is used here to orient the molecule towards the relevant symmetry operations. SCSD analysis is conceptually the inverse of this calculation; splitting the positional data into constituent modes can allow each symmetry mode to be classed by its contribution torather than deviation fromany individual point group assignment.