CYCLOHEXANE, structure declared relative to inversion centre 23 1 0 0 0 .0 .0 .0 .0000000001 2 1 0 0 1.0 .0 .0 .0000000001 3 2 1 0 2.0 90.0 .0 .0000000001 4 3 2 1 1.481064 80.876684 .0 12.0 5 3 2 1 1.481064 80.876684 120.0 12.0 6 3 2 1 1.481064 80.876684 -120.0 12.0 7 2 1 4 4.0 90.0 .0 .0000000001 8 7 2 1 1.0 90.0 180.0 .0000000001 9 3 7 8 1.481064 80.876684 -120.0 12.0 10 3 7 8 1.481064 80.876684 120.0 12.0 11 3 7 8 1.481064 80.876684 .0 12.0 12 4 3 2 1.097946 101.327712 .0 2.0141022 13 4 3 2 1.088696 151.679606 180.0 2.0141022 14 5 3 2 1.097946 101.327712 .0 1.007825 15 5 3 2 1.088696 151.679606 180.0 1.007825 16 6 3 2 1.097946 101.327712 .0 1.007825 17 6 3 2 1.088696 151.679606 180.0 1.007825 18 9 3 7 1.097946 101.327712 .0 1.007825 19 9 3 7 1.088696 151.679606 180.0 1.007825 20 10 3 7 1.097946 101.327712 .0 1.007825 21 10 3 7 1.088696 151.679606 180.0 1.007825 22 11 3 7 1.097946 101.327712 .0 1.007825 23 11 3 7 1.088696 151.679606 180.0 1.007825 NO OF PARAMETERS TO BE FITTED: 6 atom no., parameter no. 4 1 5 also at atom: 5 6 91011 atom no., parameter no. 12 1 5 also at atom: 1416182022 atom no., parameter no. 13 1 5 also at atom: 1517192123 atom no., parameter no. 4 2 5 also at atom: 5 6 91011 atom no., parameter no. 12 2 5 also at atom: 1416182022 atom no., parameter no. 13 2 5 also at atom: 1517192123 NO OF CONSTANTS TO BE FITTED: 15 constant,species,value 1 1 4242.6090 constant,species,value 2 1 3963.8913 constant,species,value 3 1 2366.8203 constant,species,value 1 2 4241.5056 constant,species,value 2 2 3901.9628 constant,species,value 3 2 2345.0474 constant,species,value 1 3 4305.3039 constant,species,value 2 3 4090.1954 constant,species,value 3 3 2391.3781 constant,species,value 1 4 4243.8744 constant,species,value 2 4 4163.2279 constant,species,value 3 4 2436.0265 constant,species,value 1 5 3748.5614 constant,species,value 2 5 3728.7780 constant,species,value 3 5 2197.3567 NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 4 4 13.0033544 NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 12 4 1.0078252 NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 13 4 1.0078252 NO OF CHANGES FROM PARENT SP.: 4 atom no.,parameter no.,value 20 4 2.0141022 atom no.,parameter no.,value 21 4 2.0141022 atom no.,parameter no.,value 14 4 2.0141022 atom no.,parameter no.,value 15 4 2.0141022