1TITL some title 2CELL 1.54184 7.97103 18.77220 10.26222 90.0000 90.0000 90.0000 3ZERR 4.00000 0.01000 0.01000 0.01000 0.0100 0.0100 0.0100 4LATT -1 5SYMM 1/2+X , 1/2-Y , -Z 6SYMM -X , 1/2+Y , 1/2-Z 7SYMM 1/2-X , -Y , 1/2+Z 8SFAC C H O 9UNIT 18 22 2 10O1 3 0.39809 0.44603 1.04486 11.00000 0.05000 11C2 1 0.47552 0.49566 0.97334 11.00000 0.05000 12C3 1 0.38979 0.52782 0.87079 11.00000 0.05000 13C4 1 0.46814 0.58106 0.79639 11.00000 0.05000 14C5 1 0.63357 0.60392 0.82587 11.00000 0.05000 15C6 1 0.71646 0.66257 0.74816 11.00000 0.05000 16C7 1 0.87424 0.69445 0.82010 11.00000 0.05000 17C8 1 0.96048 0.75120 0.73151 11.00000 0.05000 18C9 1 0.84364 0.81623 0.70517 11.00000 0.05000 19C10 1 0.96467 0.86131 0.63573 11.00000 0.05000 20O11 3 0.92890 0.90276 0.54748 11.00000 0.05000 21C12 1 1.13492 0.85277 0.68093 11.00000 0.05000 22C13 1 1.12792 0.78646 0.77089 11.00000 0.05000 23H14 2 1.23353 0.75075 0.75363 11.00000 0.05000 24H15 2 1.12685 0.80179 0.87354 11.00000 0.05000 25H16 2 1.21844 0.84386 0.59827 11.00000 0.05000 26H17 2 1.17554 0.90018 0.73383 11.00000 0.05000 27C18 1 0.68860 0.78702 0.62854 11.00000 0.05000 28C19 1 0.59861 0.72476 0.70164 11.00000 0.05000 29H20 2 0.53147 0.74604 0.78559 11.00000 0.05000 30H21 2 0.50441 0.70433 0.63428 11.00000 0.05000 31H22 2 0.72922 0.76806 0.53294 11.00000 0.05000 32H23 2 0.59816 0.82978 0.61162 11.00000 0.05000 33C24 1 0.78055 0.85790 0.82876 11.00000 0.05000 34H25 2 0.71228 0.90570 0.79953 11.00000 0.05000 35H26 2 0.88372 0.87448 0.89147 11.00000 0.05000 36H27 2 0.69617 0.82626 0.88791 11.00000 0.05000 37H28 2 0.98741 0.72341 0.63929 11.00000 0.05000 38C29 1 0.99065 0.63218 0.86045 11.00000 0.05000 39C30 1 0.89990 0.58436 0.96113 11.00000 0.05000 40C31 1 0.72212 0.56805 0.92768 11.00000 0.05000 41C32 1 0.64002 0.51507 1.00161 11.00000 0.05000 42H33 2 0.69914 0.48970 1.07647 11.00000 0.05000 43H34 2 0.97108 0.53492 0.96964 11.00000 0.05000 44H35 2 0.90196 0.61054 1.05629 11.00000 0.05000 45H36 2 1.10666 0.65246 0.90252 11.00000 0.05000 46H37 2 1.02435 0.60053 0.77525 11.00000 0.05000 47H38 2 0.83482 0.72063 0.91024 11.00000 0.05000 48H39 2 0.76020 0.63657 0.65889 11.00000 0.05000 49H40 2 0.40187 0.60259 0.72075 11.00000 0.05000 50H41 2 0.26985 0.51269 0.85021 11.00000 0.05000 51H42 2 0.28317 0.43440 1.01964 11.00000 0.05000 52END