Table 1.

Overview of the obtained tensors from PCS data

Sample	Q	R2	x	y	z	Δχax	Δχrh	α	β	γ
T12C Tb	0.18	0.97	35.7	−77.0	5.0	−14.83	−2.51	141.8	92.7	−23.0
T12C Tm	0.15	0.98	38.2	−71.9	6.3	−13.42	−3.84	7.2	72.8	100.8
T12C Tb*	0.25	0.94	36.4	−71.9	5.8	14.09	7.35	−8.6	62.2	92.0
T12C Tm*	0.19	0.96	36.4	−71.9	5.8	−15.93	−7.42	13.4	79.6	94.2
S57C Tb	0.07	0.99	59.7	−91.7	12.0	−12.71	−8.28	19.4	98.1	158.3
S57C Tm	0.11	0.98	59.7	−86.7	11.1	8.47	1.22	−139.4	47.8	−12.7
S57C Tb*	0.12	0.98	61.0	−89.4	13.2	−11.49	−6.68	29.3	94.3	144.7
S57C Tm*	0.17	0.97	61.0	−89.4	13.2	17.73	5.17	−150.5	51.2	14.2

The metal coordinates x, y, z [Å] refer to the molecular frame. Δχ_ax and Δχ_rh are the axial and rhombic components of the χ-tensor, respectively, α, β, γ are the Euler angles in z, y′, z′′ notation, R is the correlation factor. Sets marked with an asterisk were fitted using a common metal position for Tb³⁺ and Tm³⁺. In all calculations, all conformations of the pdb file 1D3Z were fitted into a single tensor