Combing the information of the correlation with Granger Causality, we analysed the causality for C-N coupling not only for the individual features but also for the combined branches (Figure ). While the red arrows in Figure show the direction of causality the percentages indicate in how many trajectories C-N bond formation was caused by the respective feature or group of features. Figure can be read as a map of movements leading to the coupling reaction, by choosing a starting point and following the arrows towards the highlighted C-N feature. For example, in 11 % of all trajectories C-N coupling is caused by a change in Phe-O4, O4-C, and c4-C distances (most left part of orange cluster, Figure ). Combining all features in the orange cluster, in 37 % of all trajectories, the coupling is triggered by a move of features summarized in this cluster, consisting of the calixarene 2,3,4 and 7 to C distances as well Cu-Phe distance. When we include information about the Phena-Cu-Br angle, alongside Cu and Br distances to NPh, from the purple cluster (right hand side of Figure ), as well as information from the red cluster, we can infer causality in 65 % of all trajectories. The green cluster consists mostly of information related to the position of the calixarenes around the reaction centre. We see that changes in the Phena-Cu-calixarene angles (e.g., Phena-Cu-O7, Phena-Cu-O2, …) on the upper and lower rim are correlated. Combined with the information from the clustermap (Figure ), we see that the angle with the upper rim decreases (positive Pearson correlation with C-N coupling, coloured in red), whereas those on the lower rim increases (negative Pearson correlation, coloured in blue), indicative of a tilt of the calixarene cage. When we combine all information together, we can infer that the C-N coupling is caused by movements in the calixarene cage, alongside the Cu coordination change in 87 % of the trajectories. Please note that because of the correlation of the individual features, percentages of the combined features do not necessarily equal the sum of the individual contribution.