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i = 2{[sin θ cos φ]x(i) + [sin θ sin φ]y(i) + [cos θ]z(i)}{[-cos ψ sinφ - cos θ cos φ sin ψ]x(i) + [cos ψ cos φ - cos θ sin φ sin ψ]y(i) + [sin ψ sin θ]z(i)} and x(i), y(i), z(i) are unit vectors describing the orientation of each I-S spin pair internuclear vector. See ref 35 for a detailed derivation.
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