TITL 2008lsh002 in P2(1)/c CELL 0.71073 16.4165 9.6159 7.1985 90.000 97.315 90.000 ZERR 4.00 0.0006 0.0003 0.0003 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 48 68 4 4 MERG 2 OMIT -3.00 55.00 DFIX 0.88 0.02 N1 H1N EQIV $1 -x+1, y+1/2, -z+1/2 HTAB N1 O1_$1 FMAP 2 PLAN 5 SIZE 0.02 0.12 0.16 ACTA HTAB 2.00000 BOND $H L.S. 6 TEMP -153.00 WGHT 0.032400 1.358200 FVAR 0.63530 C1 1 0.373898 0.079695 0.098596 11.00000 0.02212 0.02127 = 0.02135 -0.00175 0.00192 0.00024 C2 1 0.340300 0.178258 -0.030399 11.00000 0.02417 0.01831 = 0.02434 -0.00105 0.00370 -0.00191 AFIX 43 H2 2 0.369815 0.261256 -0.047651 11.00000 -1.20000 AFIX 0 C3 1 0.264517 0.156856 -0.133704 11.00000 0.02481 0.02170 = 0.02593 0.00127 0.00177 0.00179 AFIX 43 H3 2 0.242654 0.225868 -0.220503 11.00000 -1.20000 AFIX 0 C4 1 0.219143 0.035516 -0.113284 11.00000 0.02257 0.02525 = 0.02599 -0.00182 0.00136 -0.00161 C5 1 0.252602 -0.059521 0.020349 11.00000 0.02519 0.02193 = 0.03269 0.00277 0.00303 -0.00605 AFIX 43 H5 2 0.222424 -0.141254 0.040506 11.00000 -1.20000 AFIX 0 C6 1 0.329043 -0.039203 0.126161 11.00000 0.02624 0.02279 = 0.02636 0.00412 0.00240 -0.00075 AFIX 43 H6 2 0.350211 -0.106345 0.216448 11.00000 -1.20000 AFIX 0 C7 1 0.509473 0.015436 0.271570 11.00000 0.02326 0.02124 = 0.02200 -0.00174 0.00472 0.00271 C8 1 0.591655 0.077032 0.342988 11.00000 0.02359 0.02556 = 0.02706 -0.00134 0.00162 0.00033 AFIX 137 H8A 2 0.620269 0.015871 0.438874 11.00000 -1.50000 H8B 2 0.583803 0.168691 0.397514 11.00000 -1.50000 H8C 2 0.624481 0.086699 0.239146 11.00000 -1.50000 AFIX 0 C9 1 0.138497 0.011303 -0.240979 11.00000 0.02370 0.02998 = 0.04082 -0.00021 -0.00523 -0.00438 C10 1 0.157537 0.002818 -0.445501 11.00000 0.04273 0.04807 = 0.04087 -0.00224 -0.00931 -0.00872 AFIX 137 H10A 2 0.106370 -0.011494 -0.529445 11.00000 -1.50000 H10B 2 0.194920 -0.075102 -0.458080 11.00000 -1.50000 H10C 2 0.183391 0.089671 -0.478651 11.00000 -1.50000 AFIX 0 C11 1 0.080086 0.132667 -0.225372 11.00000 0.02900 0.04917 = 0.07495 -0.01042 -0.01232 0.00638 AFIX 137 H11A 2 0.067363 0.139498 -0.096317 11.00000 -1.50000 H11B 2 0.029272 0.117430 -0.310185 11.00000 -1.50000 H11C 2 0.106054 0.219134 -0.259576 11.00000 -1.50000 AFIX 0 C12 1 0.096504 -0.124346 -0.197917 11.00000 0.03348 0.05170 = 0.06023 0.00814 -0.00998 -0.01336 AFIX 137 H12A 2 0.082511 -0.121442 -0.069628 11.00000 -1.50000 H12B 2 0.133726 -0.202478 -0.210594 11.00000 -1.50000 H12C 2 0.046297 -0.136259 -0.285867 11.00000 -1.50000 AFIX 0 N1 3 0.453076 0.108042 0.194535 11.00000 0.02138 0.01596 = 0.02492 0.00028 -0.00038 -0.00042 O1 4 0.495315 -0.109895 0.280437 11.00000 0.02802 0.01855 = 0.04109 0.00313 0.00318 0.00247 H1N 2 0.468799 0.194416 0.188846 11.00000 0.02401 HKLF 4 REM 2008lsh002 in P2(1)/c REM R1 = 0.0663 for 1962 Fo > 4sig(Fo) and 0.0956 for all 2593 data REM 135 parameters refined using 1 restraints END WGHT 0.0320 1.3759 REM Highest difference peak 0.367, deepest hole -0.321, 1-sigma level 0.055 Q1 1 0.0702 -0.0152 -0.0655 11.00000 0.05 0.37 Q2 1 0.1411 -0.1159 -0.3175 11.00000 0.05 0.35 Q3 1 0.1014 0.1581 -0.3694 11.00000 0.05 0.22 Q4 1 0.2510 0.0764 -0.1438 11.00000 0.05 0.21 Q5 1 0.2271 0.0203 -0.0001 11.00000 0.05 0.20