TITL 2007may0013 in P2(1)/c CELL 0.71073 11.2506 7.8725 10.5817 90.000 115.098 90.000 ZERR 4.00 0.0004 0.0004 0.0004 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 32 28 4 20 MERG 2 OMIT -3.00 55.00 DFIX 0.84 0.02 O1 H1O O1S H1S O1S H2S FMAP 2 PLAN 5 SIZE 0.02 0.04 0.04 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.000100 2.204000 FVAR 0.59503 MOLE 1 C1 1 0.377533 0.542781 0.268384 11.00000 0.02332 0.02160 = 0.02197 0.00542 0.01114 0.00430 C2 1 0.269550 0.442709 0.160215 11.00000 0.02119 0.02058 = 0.02160 0.00385 0.00970 0.00337 C3 1 0.088922 0.305118 0.036331 11.00000 0.02074 0.02453 = 0.01898 0.00411 0.01103 0.00376 C4 1 0.152789 0.382255 0.162142 11.00000 0.02246 0.02526 = 0.01860 0.00364 0.01183 0.00270 AFIX 43 H4 2 0.124880 0.392902 0.234851 11.00000 -1.20000 AFIX 0 C5 1 -0.033883 0.216642 -0.029292 11.00000 0.02135 0.02234 = 0.01770 0.00090 0.00692 0.00315 C6 1 -0.191093 0.088095 -0.204106 11.00000 0.02122 0.02480 = 0.02406 -0.00103 0.00461 -0.00169 AFIX 43 H6 2 -0.241830 0.041723 -0.293946 11.00000 -1.20000 AFIX 0 C7 1 -0.225392 0.082818 -0.097033 11.00000 0.02186 0.02531 = 0.02723 0.00006 0.01187 -0.00086 AFIX 43 H7 2 -0.302354 0.032792 -0.097333 11.00000 -1.20000 AFIX 0 C8 1 -0.124187 0.166588 0.016678 11.00000 0.02487 0.02452 = 0.02058 0.00065 0.01134 0.00138 AFIX 43 H8 2 -0.120416 0.184148 0.107126 11.00000 -1.20000 AFIX 0 N1 3 0.278086 0.407289 0.042929 11.00000 0.02463 0.02868 = 0.02070 -0.00086 0.01085 -0.00274 O1 4 0.350364 0.584275 0.373201 11.00000 0.02624 0.03370 = 0.02359 -0.00535 0.01484 -0.00526 O2 4 0.476789 0.582592 0.256614 11.00000 0.02047 0.03271 = 0.02498 0.00179 0.01216 0.00009 O3 4 0.161450 0.319436 -0.038193 11.00000 0.02341 0.03086 = 0.02055 -0.00368 0.01217 -0.00371 O4 4 -0.072958 0.169421 -0.166434 11.00000 0.02419 0.03132 = 0.01982 -0.00073 0.01004 -0.00014 H1O 2 0.409325 0.651833 0.429688 11.00000 0.07999 MOLE 2 H1S 2 0.427845 0.158143 0.483173 11.00000 0.08370 H2S 2 0.492473 0.152606 0.401628 11.00000 0.06700 O1S 4 0.478694 0.214176 0.458973 11.00000 0.04444 0.04769 = 0.04799 -0.02451 0.03433 -0.02369 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2007may0013 in P2(1)/c REM R1 = 0.0724 for 1266 Fo > 4sig(Fo) and 0.1231 for all 1940 data REM 139 parameters refined using 3 restraints END WGHT 0.0000 2.2097 REM Highest difference peak 0.375, deepest hole -0.446, 1-sigma level 0.076 Q1 1 0.5200 0.1431 0.5147 11.00000 0.05 0.38 Q2 1 0.3608 0.6605 0.5184 11.00000 0.05 0.29 Q3 1 -0.1640 -0.0316 -0.1525 11.00000 0.05 0.29 Q4 1 0.3154 0.3668 0.1404 11.00000 0.05 0.28 Q5 1 0.1985 0.1220 -0.0118 11.00000 0.05 0.27