TITL 02src656 in P2(1)/n CELL 0.71073 5.9865 11.5083 9.1055 90.000 98.287 90.000 ZERR 4.00 0.0002 0.0004 0.0003 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N BR PD UNIT 12 32 4 4 4 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 10 SIZE 0.01 0.08 0.12 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.046500 1.819700 EXTI 0.008024 FVAR 0.53615 N1 3 0.169630 0.358148 0.911286 11.00000 0.02641 0.02481 = 0.01968 0.00196 0.00247 0.00205 AFIX 137 H1C 2 0.076320 0.330433 0.973687 11.00000 -1.50000 H1D 2 0.294802 0.389564 0.965332 11.00000 -1.50000 H1E 2 0.211059 0.298961 0.854667 11.00000 -1.50000 AFIX 0 C1 1 -0.236943 0.588043 0.626438 11.00000 0.02494 0.03467 = 0.02851 0.00776 -0.00415 0.00450 AFIX 93 H1A 2 -0.248413 0.611156 0.725233 11.00000 -1.20000 H1B 2 -0.210652 0.644555 0.554827 11.00000 -1.20000 AFIX 0 C2 1 -0.258335 0.473114 0.587203 11.00000 0.03162 0.04564 = 0.02817 -0.00329 -0.00272 -0.00362 AFIX 43 H2 2 -0.246974 0.449641 0.488527 11.00000 -1.20000 AFIX 0 C3 1 -0.296608 0.391584 0.692491 11.00000 0.03245 0.04106 = 0.03116 0.00084 -0.00987 -0.01475 AFIX 93 H3A 2 -0.307860 0.415417 0.791046 11.00000 -1.20000 H3B 2 -0.311628 0.311786 0.666211 11.00000 -1.20000 AFIX 0 PD1 5 -0.001890 0.488001 0.771272 11.00000 0.01789 0.02021 = 0.01538 -0.00072 0.00334 0.00065 BR1 4 0.277809 0.642847 0.860714 11.00000 0.02515 0.02627 = 0.02737 0.00056 0.00257 -0.00406 HKLF 4 REM 02src656 in P2(1)/n REM R1 = 0.0334 for 1373 Fo > 4sig(Fo) and 0.0343 for all 1417 data REM 57 parameters refined using 0 restraints END WGHT 0.0462 1.8391 REM Highest difference peak 1.668, deepest hole -1.385, 1-sigma level 0.204 Q1 1 -0.3327 0.4853 0.6798 11.00000 0.05 1.33 Q2 1 -0.2895 0.6410 0.6818 11.00000 0.05 0.99 Q3 1 0.2720 0.3649 0.8614 11.00000 0.05 0.99 Q4 1 -0.1502 0.4830 0.7166 11.00000 0.05 0.88 Q5 1 -0.2781 0.6393 0.6033 11.00000 0.05 0.82 Q6 1 0.1566 0.4831 0.8189 11.00000 0.05 0.71 Q7 1 0.4418 0.6461 0.9223 11.00000 0.05 0.70 Q8 1 0.1062 0.6167 0.8256 11.00000 0.05 0.65 Q9 1 -0.4952 0.3063 0.7376 11.00000 0.05 0.63 Q10 1 0.0937 0.6525 0.8337 11.00000 0.05 0.59