I agree, but with the build based on the 26m bodyshell to increase passenger accommodation. I'd also be suggesting 7 car sets and to avoid the faff of having gensets supplying power to adjacent vehicles' traction motors, I'd stick with using a genset to feed traction power to that vehicle's one traction-equipped bogie. 8xx for some reason need to have an odd number of vehicles, so if the pantograph vehicle was in the centre you'd end up with something that looks suspiciously like what a project Thor Voyager would have looked like.
Want part of the issue with project Thor that for a 6+ coach train you needed two pantographs and so a 5 coach train would have needed 2 coaches (what should have happened was scale them back to 4 coaches, build one new coach and then work out the number of extra coaches needed to create a 9 coach fleet with the released central cars as it would have been a smaller order).
If that's the case then a mix of 5 and 9 would be better, with them an option to order more central vehicles if growth demands it.
40* 5 coach 221's converted to 4 coaches with a new pantograph coach added would have given 40 middle coaches, that would have meant for each 9 coach unit you'd have needed 3 coaches plus an extra pantograph.
40/3 is 13 with one left over.
That is perhaps a little too many to be a stand alone fleet for Virgin (10 double length trains requires 20 units), but close enough to probably be fine.
Even if one or two of the 9 coach units were used at XC, they would likely have been used for the HST diagrams (OK you may have needed a few extra diagrams with pairs of units).
However, that's not an issue, as there's scope for XC to have 27 x 5 coach units rather than 24, and whilst there were 5 HST sets, i believe that only about 3 were every in use at any one time. As such it's likely to have been tight, but probably workable.