TITL 2008lsh060 in P2(1)2(1)2(1) CELL 0.71073 4.7667 18.4984 18.6318 90.000 90.000 90.000 ZERR 8.00 0.0001 0.0004 0.0004 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O CL UNIT 64 64 8 8 8 MERG 2 OMIT -3.00 55.00 OMIT 0 1 3 OMIT 1 0 3 OMIT 0 2 2 FMAP 2 PLAN 5 ACTA EQIV $1 -x-1, y-1/2, -z+5/2 HTAB N1 O11_$1 HTAB N11 O1 HTAB BOND $H DFIX 0.88 0.02 N1 H1N N11 H11N L.S. 6 SIZE 0.24 0.24 0.1 TEMP -153.00 WGHT 0.049500 0.323600 FVAR 0.82767 MOLE 1 C1 1 -0.270646 -0.324155 1.320731 11.00000 0.02765 0.03193 = 0.02898 0.00423 0.00335 -0.00126 C2 1 -0.295474 -0.249503 1.332326 11.00000 0.03215 0.02991 = 0.02861 0.00258 0.00298 -0.00348 AFIX 43 H2 2 -0.425355 -0.221408 1.305538 11.00000 -1.20000 AFIX 0 C3 1 -0.126249 -0.217865 1.383693 11.00000 0.03524 0.04252 = 0.03142 -0.00322 0.00913 -0.01043 C4 1 0.066840 -0.256161 1.423627 11.00000 0.03121 0.07276 = 0.03052 -0.00391 -0.00045 -0.00624 AFIX 43 H4 2 0.181399 -0.232739 1.458269 11.00000 -1.20000 AFIX 0 C5 1 0.088500 -0.330080 1.411587 11.00000 0.03725 0.06527 = 0.04034 0.00422 -0.00321 0.01140 AFIX 43 H5 2 0.219594 -0.357762 1.438412 11.00000 -1.20000 AFIX 0 C6 1 -0.078880 -0.363855 1.360918 11.00000 0.03707 0.04236 = 0.03927 0.00763 0.00080 0.00619 AFIX 43 H6 2 -0.062627 -0.414499 1.353550 11.00000 -1.20000 AFIX 0 C7 1 -0.589793 -0.334850 1.216186 11.00000 0.03066 0.02471 = 0.03106 0.00295 0.00257 -0.00490 C8 1 -0.761339 -0.389141 1.174946 11.00000 0.04160 0.03045 = 0.03900 0.00065 -0.00274 -0.00632 AFIX 137 H8A 2 -0.959721 -0.375345 1.176695 11.00000 -1.50000 H8B 2 -0.737677 -0.437122 1.196407 11.00000 -1.50000 H8C 2 -0.698258 -0.390286 1.124898 11.00000 -1.50000 AFIX 0 N1 3 -0.439964 -0.361947 1.271398 11.00000 0.03420 0.02047 = 0.03434 0.00550 0.00066 -0.00083 O1 4 -0.587248 -0.270668 1.198594 11.00000 0.05238 0.02548 = 0.04255 0.01180 -0.01074 -0.00527 CL1 5 0.192977 -0.000949 0.968981 11.00000 0.05761 0.03642 = 0.04608 0.01433 0.01070 -0.00535 H1N 2 -0.455958 -0.407881 1.280426 11.00000 0.04420 MOLE 2 C11 1 -0.198420 -0.126625 1.111377 11.00000 0.02448 0.02296 = 0.02560 -0.00255 -0.00270 -0.00264 C12 1 -0.121800 -0.066579 1.070058 11.00000 0.03193 0.02159 = 0.03137 0.00045 -0.00285 -0.00065 AFIX 43 H12 2 -0.210703 -0.021077 1.076505 11.00000 -1.20000 AFIX 0 C13 1 0.088688 -0.075808 1.019306 11.00000 0.03343 0.02891 = 0.02770 0.00467 -0.00291 -0.00666 C14 1 0.220198 -0.141416 1.007422 11.00000 0.02862 0.03603 = 0.02750 -0.00225 0.00161 -0.00252 AFIX 43 H14 2 0.361388 -0.146163 0.971746 11.00000 -1.20000 AFIX 0 C15 1 0.140188 -0.200000 1.049016 11.00000 0.02909 0.02718 = 0.03410 -0.00530 -0.00089 0.00126 AFIX 43 H15 2 0.228185 -0.245537 1.042024 11.00000 -1.20000 AFIX 0 C16 1 -0.066212 -0.192819 1.100527 11.00000 0.02781 0.02183 = 0.03035 -0.00046 -0.00116 -0.00122 AFIX 43 H16 2 -0.118405 -0.233391 1.128793 11.00000 -1.20000 AFIX 0 C17 1 -0.519067 -0.065933 1.197562 11.00000 0.02710 0.02474 = 0.03265 -0.00341 -0.00337 0.00105 C18 1 -0.745304 -0.080607 1.251876 11.00000 0.03436 0.03274 = 0.03461 -0.00583 0.00150 0.00071 AFIX 137 H18A 2 -0.670524 -0.073127 1.300306 11.00000 -1.50000 H18B 2 -0.809909 -0.130659 1.246984 11.00000 -1.50000 H18C 2 -0.902938 -0.047599 1.243740 11.00000 -1.50000 AFIX 0 N11 3 -0.412128 -0.124623 1.163837 11.00000 0.02856 0.01712 = 0.02967 -0.00176 0.00076 -0.00139 O11 4 -0.432817 -0.004056 1.185854 11.00000 0.04703 0.02045 = 0.04887 -0.00625 0.00759 -0.00154 CL2 5 -0.170036 -0.125069 1.399591 11.00000 0.06390 0.04321 = 0.04079 -0.01249 0.00538 -0.01668 H11N 2 -0.477598 -0.165975 1.177020 11.00000 0.02445 HKLF 4 REM 2008lsh060 in P2(1)2(1)2(1) REM R1 = 0.0349 for 3449 Fo > 4sig(Fo) and 0.0401 for all 3760 data REM 209 parameters refined using 2 restraints END WGHT 0.0477 0.3385 REM Highest difference peak 0.216, deepest hole -0.419, 1-sigma level 0.050 Q1 1 -0.0359 -0.1453 1.4062 11.00000 0.05 0.22 Q2 1 -0.8111 -0.3724 1.0963 11.00000 0.05 0.17 Q3 1 0.3571 -0.0798 0.9266 11.00000 0.05 0.16 Q4 1 -0.0866 -0.3813 1.3646 11.00000 0.05 0.16 Q5 1 -0.8560 -0.1783 1.2501 11.00000 0.05 0.15