I doubt they already had the King Wen order in the Shang dynasty. Manuscripts dated to as late as the Han dynasty have a totally different hexagram order. In any case traditionally the divination book for Shang is considered to be the Guicang, not the I Ching (=Zhouyi = Changes of Zhou), which according to tradition put kun before qian.

The Shang dynasty people knew the pairing structure of hexagrams (inverted/complementary pairs), but cycle decomposition is a modern group theory tool that did not exist until the 19th century. These are two different levels of analysis.