@uhoh A postscript about your question here

Because phthalocyanines are widely used as dyes, e.g. in organic electronics (e.g, ZnPc) to convert between light and electric energy (e.g., organic solar cells), but equally of biologic importance (chlorophyll, hemoglobin's core), CSD literally has hundreds of entries about phthalocynanines.

Equally, there are sub-phthalocynanine dyes, with one quarter of the system trimmed off, too (and their complexes with e.g. boron)

If you have access to a computer running Linux Debian, or Linux Ubuntu, you might consider the cod-tools as a useful collection of tools to handle cif from the COD, too (e.g., to convert a cif into a mol2 and sdf)

wiki.crystallography.net/cod-tools

You may download / mirror the COD (which actually is encouraged) as a local database, too:

wiki.crystallography.net

and eventually access it via MySQL (for which Python offers some programmatic bindings, too).

@Buttonwood oh this is wonderful, thanks! The folks I'm working with put various large and fairly flat molecules on metal crystal surfaces in UHV and I help look at electron diffraction and photoelectron spectroscopy. My background in Chemistry is quite limited but I'm learning "on the job".

@uhoh I can relate to the deposit of molecules to surfaces and photoelectron spectroscopy does ring a bell for me, too. I encountered the later being recorded to complement the theoretical (computer calculated) HOMO-LUMO levels by an experimental ionization potential.

And for the arrangement of the molecules, that the folks equally are interested in 2D crystallography to learn about the distance of the molecules sitting on the surfaces (keyword they use is d-spacing, because it relates to the Bragg equation) + VASE (i.e., variable angle surface ellipsometry)

which is useful to characterize refractive indices n in different orientations and -- with help from the quantum chemistry computer guys -- to characterize the orientation of these molecules on the surfaces.

Think about deposing the molecules flat (like an envelope), or tilted (like a book) in a shelf, as two extrema.

Plus the complementary optical determination of layer thicknesses, instead of the quartz balance in UHV running a Knudsen cell-like deposition.