TITL 01SOT119 in Cmc2(1) CELL 0.71073 15.0935 9.0070 10.3253 90.000 90.000 90.000 ZERR 8.00 0.0024 0.0012 0.0016 0.000 0.000 0.000 LATT -7 SYMM - X, - Y, 1/2 + Z SYMM X, - Y, 1/2 + Z SYMM - X, Y, Z SFAC C H N CL UNIT 48 88 12 4 MERG 2 OMIT -3.00 55.00 EQIV $1 -X+2, Y, Z EQIV $2 -X, Y, Z FREE C7 C7_$1 FREE C7 C7_$2 FMAP 2 PLAN 10 SIZE 0.04 0.20 0.24 ACTA HTAB N1 CL1 BOND $H L.S. 4 TEMP -153.00 WGHT 0.075700 0.377100 EXTI 0.004084 FVAR 0.41383 H1N 2 0.598617 1.034802 0.551117 11.00000 0.05083 MOLE 1 CL1 4 0.500000 0.788501 0.971867 10.50000 0.04531 0.02485 = 0.03918 -0.00065 0.00000 0.00000 MOLE 2 C1 1 0.757662 0.825057 0.546050 11.00000 0.04424 0.03654 = 0.05093 -0.00466 0.00092 0.00913 AFIX 43 H1 2 0.809988 0.782697 0.510709 11.00000 -1.20000 AFIX 0 C2 1 0.709527 0.938833 0.494582 11.00000 0.04400 0.02809 = 0.04849 -0.00074 0.00369 -0.00023 AFIX 43 H2 2 0.722465 0.990173 0.416467 11.00000 -1.20000 AFIX 0 N1 3 0.640508 0.965711 0.573721 11.00000 0.04743 0.02658 = 0.04789 -0.00209 -0.00069 0.00587 C4 1 0.642708 0.869075 0.677196 11.00000 0.06024 0.04165 = 0.03761 0.00222 0.00534 0.00171 AFIX 43 H4 2 0.601235 0.864451 0.746287 11.00000 -1.20000 AFIX 0 C3 1 0.714924 0.782160 0.661911 11.00000 0.06254 0.04196 = 0.04429 0.01314 -0.00336 0.00978 AFIX 43 H3 2 0.733666 0.705661 0.719021 11.00000 -1.20000 AFIX 0 MOLE 3 C5 1 0.000000 0.695139 0.825679 10.50000 0.14151 0.01690 = 0.05067 -0.00155 0.00000 0.00000 AFIX 137 H5A 2 -0.011330 0.682155 0.732911 10.50000 -1.50000 H5B 2 -0.046433 0.644936 0.875513 10.50000 -1.50000 H5C 2 0.057763 0.652237 0.847542 10.50000 -1.50000 AFIX 0 C6 1 -0.077555 0.927659 0.801258 11.00000 0.04802 0.05286 = 0.18625 -0.02789 -0.00276 0.00544 AFIX 137 H6A 2 -0.075156 1.034953 0.816624 11.00000 -1.50000 H6B 2 -0.131200 0.886754 0.841079 11.00000 -1.50000 H6C 2 -0.078618 0.908529 0.707837 11.00000 -1.50000 AFIX 0 C7 1 -0.036629 0.878221 0.995707 10.50000 0.09228 0.03172 = 0.02780 -0.00264 0.00615 0.00506 AFIX 137 H7A 2 0.000579 0.823697 1.057253 10.50000 -1.50000 H7B 2 -0.097385 0.840122 0.999722 10.50000 -1.50000 H7C 2 -0.036430 0.983991 1.017963 10.50000 -1.50000 AFIX 0 N2 3 0.000000 0.857595 0.857944 10.50000 0.09053 0.02099 = 0.03007 0.00147 0.00000 0.00000 HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 REM 01SOT119 in Cmc2(1) REM R1 = 0.0617 for 1092 Fo > 4sig(Fo) and 0.0900 for all 1465 data REM 90 parameters refined using 1 restraints END WGHT 0.0754 0.3949 REM Highest difference peak 0.521, deepest hole -0.416, 1-sigma level 0.064 Q1 1 0.5625 0.7857 0.9718 11.00000 0.05 0.52 Q2 1 0.0000 0.7239 0.6458 10.50000 0.05 0.32 Q3 1 0.0000 0.6538 0.6418 10.50000 0.05 0.26 Q4 1 0.5000 0.7728 0.7998 10.50000 0.05 0.26 Q5 1 0.5000 0.8427 0.8024 10.50000 0.05 0.22 Q6 1 -0.0826 0.9603 0.7706 11.00000 0.05 0.22 Q7 1 -0.0783 0.8974 0.8690 11.00000 0.05 0.22 Q8 1 0.5000 0.8139 1.0360 10.50000 0.05 0.21 Q9 1 0.0000 0.8233 0.6781 10.50000 0.05 0.20 Q10 1 0.6518 0.9155 0.4842 11.00000 0.05 0.20