TITL 2008lsh006 in Pna2(1) CELL 0.71073 9.6978 12.3874 6.5757 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0004 0.0002 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SFAC C H N O CL UNIT 32 32 4 4 4 MERG 2 OMIT -3.00 55.00 OMIT 0 3 1 EADP C8A C8B EADP N1A N1B EADP C7A C7B EADP O1A O1B FMAP 2 PLAN 5 ACTA SIZE 0.4 0.2 0.1 EQIV $1 x-1/2, -y+3/2, z EQIV $2 x+1/2, -y+3/2, z HTAB N1A O1A_$1 HTAB N1B O1B_$2 HTAB BOND $H L.S. 16 TEMP -153.00 WGHT 0.031400 0.156200 FVAR 0.33343 0.78802 C1 1 0.739644 0.650230 0.272418 11.00000 0.03402 0.01675 = 0.01424 -0.00433 -0.00150 -0.00074 C2 1 0.866158 0.618898 0.353629 11.00000 0.02574 0.02034 = 0.02276 0.00154 0.00772 0.00181 AFIX 43 H2 2 0.949221 0.637217 0.285258 11.00000 -1.20000 AFIX 0 C3 1 0.871175 0.560572 0.535466 11.00000 0.02044 0.02153 = 0.02336 0.00089 0.00067 0.00276 AFIX 43 H3 2 0.957370 0.539529 0.591511 11.00000 -1.20000 AFIX 0 C4 1 0.749901 0.533832 0.632830 11.00000 0.02159 0.01349 = 0.01555 -0.00211 -0.00060 0.00007 C5 1 0.623041 0.564329 0.554582 11.00000 0.01941 0.02285 = 0.02547 0.00026 -0.00048 -0.00074 AFIX 43 H5 2 0.540260 0.545740 0.623438 11.00000 -1.20000 AFIX 0 C6 1 0.618651 0.622555 0.373754 11.00000 0.02409 0.02103 = 0.02674 0.00308 -0.00833 -0.00096 AFIX 43 H6 2 0.532147 0.643657 0.318835 11.00000 -1.20000 AFIX 0 PART 1 C7A 1 0.811757 0.751922 -0.033469 21.00000 0.01808 0.02047 = 0.01767 -0.00212 0.00209 -0.00442 C8A 1 0.758926 0.810562 -0.214783 21.00000 0.02040 0.01961 = 0.01765 0.00088 -0.00104 0.00053 AFIX 137 H8A1 2 0.786698 0.886521 -0.207169 21.00000 -1.50000 H8A2 2 0.658084 0.805792 -0.218313 21.00000 -1.50000 H8A3 2 0.797181 0.778014 -0.338349 21.00000 -1.50000 AFIX 0 N1A 3 0.715480 0.708496 0.090929 21.00000 0.01100 0.02191 = 0.01744 0.00181 0.00017 -0.00094 AFIX 43 H1A 2 0.628781 0.717435 0.055191 21.00000 -1.20000 AFIX 0 O1A 4 0.936803 0.743062 -0.001069 21.00000 0.01469 0.04843 = 0.02536 0.00721 -0.00219 -0.00558 PART 2 SAME C7A > O1A C7B 1 0.686480 0.751904 -0.037418 -21.00000 0.01808 0.02047 = 0.01767 -0.00212 0.00209 -0.00442 C8B 1 0.735247 0.814437 -0.215594 -21.00000 0.02040 0.01961 = 0.01765 0.00088 -0.00104 0.00053 AFIX 137 H8B1 2 0.705167 0.778661 -0.340898 -21.00000 -1.50000 H8B2 2 0.836156 0.818495 -0.213307 -21.00000 -1.50000 H8B3 2 0.696666 0.887505 -0.210397 -21.00000 -1.50000 AFIX 0 N1B 3 0.782794 0.710407 0.087548 -21.00000 0.01100 0.02191 = 0.01744 0.00181 0.00017 -0.00094 AFIX 43 H1B 2 0.870917 0.718874 0.059900 -21.00000 -1.20000 AFIX 0 O1B 4 0.562277 0.741309 -0.002352 -21.00000 0.01469 0.04843 = 0.02536 0.00721 -0.00219 -0.00558 PART 0 CL1 5 0.755604 0.459286 0.857546 11.00000 0.03000 0.02311 = 0.01699 0.00429 -0.00058 0.00028 HKLF 4 REM 2008lsh006 in Pna2(1) REM R1 = 0.0315 for 1536 Fo > 4sig(Fo) and 0.0407 for all 1821 data REM 115 parameters refined using 7 restraints END WGHT 0.0286 0.1977 REM Highest difference peak 0.158, deepest hole -0.257, 1-sigma level 0.047 Q1 1 0.6913 0.6378 0.3580 11.00000 0.05 0.16 Q2 1 0.8592 0.5767 0.3009 11.00000 0.05 0.15 Q3 1 0.8712 0.5488 0.1882 11.00000 0.05 0.15 Q4 1 0.7492 0.6192 0.8638 11.00000 0.05 0.14 Q5 1 0.5996 0.7557 0.0060 11.00000 0.05 0.14