TITL 2008lsh023 in P2(1)/c CELL 0.71073 13.8770 9.5769 7.4415 90.000 103.022 90.000 ZERR 4.00 0.0004 0.0004 0.0003 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 40 44 4 12 MERG 2 OMIT -3.00 55.00 OMIT 11 8 3 DFIX 0.88 0.02 N1 H1N EQIV $1 -x, y-1/2, -z+1/2 HTAB N1 O1_$1 FMAP 2 PLAN 5 ACTA SIZE 0.02 0.24 0.40 BOND $H L.S. 16 TEMP -153.00 WGHT 0.024000 0.966300 FVAR 0.90553 C1 1 0.150175 0.402598 0.202334 11.00000 0.02687 0.02501 = 0.02474 0.00365 0.00570 -0.00002 C2 1 0.206629 0.516614 0.279776 11.00000 0.03079 0.02561 = 0.03278 -0.00318 0.00853 -0.00125 AFIX 43 H2 2 0.178511 0.587069 0.341894 11.00000 -1.20000 AFIX 0 C3 1 0.304706 0.526569 0.265448 11.00000 0.02935 0.03014 = 0.03309 -0.00010 0.00616 -0.00484 AFIX 43 H3 2 0.343657 0.604458 0.317051 11.00000 -1.20000 AFIX 0 C4 1 0.345188 0.423771 0.176692 11.00000 0.02668 0.03634 = 0.02491 0.00667 0.00745 0.00144 C5 1 0.290140 0.310437 0.098309 11.00000 0.03238 0.02983 = 0.02791 0.00048 0.00920 0.00405 AFIX 43 H5 2 0.318809 0.240370 0.036508 11.00000 -1.20000 AFIX 0 C6 1 0.192268 0.300428 0.111178 11.00000 0.03228 0.02498 = 0.02913 -0.00142 0.00717 -0.00096 AFIX 43 H6 2 0.153521 0.223029 0.057218 11.00000 -1.20000 AFIX 0 C7 1 -0.013585 0.476394 0.256083 11.00000 0.02737 0.02616 = 0.02962 0.00494 0.00402 0.00180 C8 1 -0.116108 0.421012 0.246990 11.00000 0.02634 0.03094 = 0.03817 0.00152 0.00727 0.00099 AFIX 137 H8A 2 -0.147809 0.476247 0.328395 11.00000 -1.50000 H8B 2 -0.112026 0.323193 0.286656 11.00000 -1.50000 H8C 2 -0.155224 0.427546 0.120002 11.00000 -1.50000 AFIX 0 C9 1 0.515692 0.383804 0.288419 11.00000 0.03007 0.03159 = 0.03640 0.00196 0.00493 -0.00324 C10 1 0.613946 0.412456 0.246344 11.00000 0.02909 0.04489 = 0.04149 -0.00202 0.00674 -0.00316 AFIX 137 H10A 2 0.626550 0.513225 0.252493 11.00000 -1.50000 H10B 2 0.614138 0.378404 0.122237 11.00000 -1.50000 H10C 2 0.665705 0.364565 0.336658 11.00000 -1.50000 AFIX 0 N1 3 0.050499 0.382204 0.212327 11.00000 0.02582 0.02153 = 0.03241 -0.00002 0.00718 -0.00255 O1 4 0.009599 0.597599 0.299768 11.00000 0.03221 0.02308 = 0.05130 -0.00154 0.00974 0.00263 O2 4 0.442712 0.440064 0.156498 11.00000 0.02488 0.04452 = 0.03418 0.00683 0.00868 0.00086 O3 4 0.500107 0.322930 0.419067 11.00000 0.03415 0.07016 = 0.04965 0.02566 0.00464 -0.00417 H1N 2 0.029528 0.296111 0.198682 11.00000 0.03274 HKLF 4 REM 2008lsh023 in P2(1)/c REM R1 = 0.0594 for 1664 Fo > 4sig(Fo) and 0.0869 for all 2187 data REM 133 parameters refined using 1 restraints END WGHT 0.0240 0.9659 REM Highest difference peak 0.303, deepest hole -0.284, 1-sigma level 0.052 Q1 1 -0.1380 0.3437 0.1630 11.00000 0.05 0.30 Q2 1 -0.1193 0.3965 0.3520 11.00000 0.05 0.27 Q3 1 0.1676 0.4752 0.1855 11.00000 0.05 0.21 Q4 1 -0.1753 0.5275 0.1589 11.00000 0.05 0.21 Q5 1 -0.1570 0.4884 0.2207 11.00000 0.05 0.19