Due to the jump of ⇡ radians in the cumulated sum at the ruthenium, there are two different ways of summarizing how much the HOMO deviates from a cylindrical helix. It is possible to make a straight line-fit to all the data points or, alternatively, to split the points into two sets, comprising points before or after the ruthenium where there is an inherent deviation from perfect helicality. The resulting MAD for these approaches is shown in Table .