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Columns 1Ð3 4Ð6 16Ð18 201 Amax, the number of atoms in the asymmetric unit. The integer 10lmax. If this is left blank, then lmax = 4.0 •. The format of this line is (2I3,9X,I3). Function 2 Bond angle defined by three atoms. Columns 1Ð3 4Ð9 10Ð15 16Ð21 2 Atom designation 1. Atom designation 2 (vertex). Atom designation 3. The format of this line is (7I3). Each atom designation consists of A and 100C+S (3 columns for each). Function 1 One interatomic distance. Columns 1Ð3 4Ð9 10Ð15 1 Atom designation 1. Atom designation 2. The format of this line is (5I3). Each atom designation consists of A and 100C+S (3 columns for each). Function 101 All distance (less than lmax) between atoms in two asymmetric units. Columns 1Ð3 4Ð6 7Ð9 10Ð12 13Ð15 101 Amax, the number of atoms in the asymmetric unit. 100C1 + S1, designation of the first asymmetric unit. Ñ 100C2 + S2, designation of the second asymmetric unit (this may be the same as the first.) 22
