TITL fun1 in C2/c CELL 1.54178 28.1894 5.9687 22.2797 90.000 124.897 90.000 ZERR 8.00 0.0051 0.0010 0.0034 0.000 0.010 0.000 SFAC C H N O P UNIT 128 160 8 24 8 HKLF 4