TITL 2008lsh009 in P-1 CELL 0.71073 5.0214 6.8411 12.2219 89.465 80.477 79.234 ZERR 2.00 0.0003 0.0005 0.0010 0.004 0.004 0.004 LATT 1 SFAC C H N O UNIT 18 18 2 6 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 5 ACTA DFIX 0.84 0.02 O2 H2O DFIX 0.88 0.02 N1 H1N EQIV $1 x-1, y, z EQIV $2 -x+1, -y+1, -z+2 HTAB N1 O1_$1 HTAB O2 O3_$2 HTAB SIZE 0.12 0.08 0.02 BOND $H L.S. 16 TEMP -153.00 WGHT 0.028300 0.615700 FVAR 1.09482 C1 1 0.652950 -0.284250 0.732026 11.00000 0.02312 0.01939 = 0.02466 -0.00321 -0.00116 -0.00697 C2 1 0.826681 -0.265714 0.806886 11.00000 0.02501 0.02126 = 0.02841 -0.00048 -0.00584 -0.00297 AFIX 43 H2 2 0.967591 -0.374174 0.817845 11.00000 -1.20000 AFIX 0 C3 1 0.793853 -0.088691 0.865480 11.00000 0.02752 0.02409 = 0.02614 -0.00123 -0.00855 -0.00522 AFIX 43 H3 2 0.915167 -0.075310 0.915740 11.00000 -1.20000 AFIX 0 C4 1 0.584610 0.070729 0.851724 11.00000 0.02304 0.02025 = 0.02180 -0.00094 -0.00214 -0.00529 C5 1 0.407339 0.049873 0.777912 11.00000 0.02515 0.02226 = 0.03001 0.00065 -0.00654 -0.00281 AFIX 43 H5 2 0.262374 0.156640 0.768789 11.00000 -1.20000 AFIX 0 C6 1 0.442310 -0.126357 0.717846 11.00000 0.02538 0.02481 = 0.03022 -0.00249 -0.00905 -0.00453 AFIX 43 H6 2 0.322647 -0.139735 0.666902 11.00000 -1.20000 AFIX 0 C7 1 0.914156 -0.583347 0.626459 11.00000 0.02791 0.02015 = 0.02381 0.00109 -0.00431 -0.00384 C8 1 0.884077 -0.770109 0.568841 11.00000 0.03438 0.02195 = 0.03140 -0.00411 -0.00411 -0.00444 AFIX 137 H8A 2 1.022164 -0.795981 0.501336 11.00000 -1.50000 H8B 2 0.699784 -0.752979 0.549180 11.00000 -1.50000 H8C 2 0.910740 -0.882709 0.618574 11.00000 -1.50000 AFIX 0 C9 1 0.548426 0.260397 0.914082 11.00000 0.02572 0.01952 = 0.02421 -0.00046 -0.00443 -0.00429 N1 3 0.675143 -0.463969 0.671206 11.00000 0.02281 0.02106 = 0.03008 -0.00370 -0.00683 -0.00438 O1 4 1.142310 -0.545727 0.631651 11.00000 0.02494 0.02815 = 0.03508 -0.00350 -0.00649 -0.00608 O2 4 0.736445 0.272028 0.974119 11.00000 0.03158 0.02492 = 0.03760 -0.00731 -0.01257 -0.00371 O3 4 0.350737 0.396836 0.907978 11.00000 0.03341 0.02049 = 0.03320 -0.00370 -0.00841 -0.00080 H1N 2 0.519714 -0.488957 0.656305 11.00000 0.04507 H2O 2 0.701653 0.384617 1.010479 11.00000 0.09813 HKLF 4 REM 2008lsh009 in P-1 REM R1 = 0.0640 for 1328 Fo > 4sig(Fo) and 0.0995 for all 1841 data REM 127 parameters refined using 2 restraints END WGHT 0.0230 0.6179 REM Highest difference peak 0.313, deepest hole -0.273, 1-sigma level 0.066 Q1 1 0.8003 -0.2583 0.7417 11.00000 0.05 0.31 Q2 1 0.8293 -0.2378 0.9857 11.00000 0.05 0.24 Q3 1 0.5779 0.1724 0.8627 11.00000 0.05 0.22 Q4 1 0.2200 0.1483 0.8617 11.00000 0.05 0.22 Q5 1 1.0323 0.2726 0.8802 11.00000 0.05 0.22