TITL 2007may0001 in P2(1)2(1)2(1) CELL 0.71073 6.5384 7.6439 18.4179 90.000 90.000 90.000 ZERR 4.00 0.0009 0.0010 0.0028 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 UNIT 44 48 8 4 MERG 4 OMIT -3.00 55.00 EQIV $1 x + 1/2, -y + 1/2, -z HTAB O1 N1_$1 FMAP 2 PLAN 5 SIZE 0.10 0.10 0.20 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.073900 0.125200 FVAR 0.93273 C1 1 0.460272 0.063040 0.067120 11.00000 0.02947 0.02461 = 0.02846 0.00225 -0.00237 -0.00082 C2 1 0.568883 -0.030761 0.016244 11.00000 0.03266 0.02692 = 0.03200 0.00158 0.00082 0.00342 AFIX 43 H2 2 0.708712 -0.063831 0.019083 11.00000 -1.20000 AFIX 0 C3 1 0.433369 -0.067826 -0.040369 11.00000 0.02675 0.02444 = 0.02924 0.00552 0.00153 0.00021 C4 1 0.472104 -0.158606 -0.109716 11.00000 0.02939 0.02227 = 0.02757 0.00555 0.00000 -0.00206 C5 1 0.673387 -0.180871 -0.133332 11.00000 0.02985 0.02813 = 0.02936 0.00284 -0.00437 -0.00237 AFIX 43 H5 2 0.783204 -0.139762 -0.104185 11.00000 -1.20000 AFIX 0 C6 1 0.714486 -0.262972 -0.199363 11.00000 0.03239 0.03066 = 0.02872 0.00193 0.00507 0.00395 AFIX 43 H6 2 0.851860 -0.277343 -0.215068 11.00000 -1.20000 AFIX 0 C7 1 0.554552 -0.323790 -0.242213 11.00000 0.04435 0.02609 = 0.02608 -0.00020 0.00305 0.00219 AFIX 43 H7 2 0.582692 -0.379822 -0.287157 11.00000 -1.20000 AFIX 0 C8 1 0.354255 -0.302738 -0.219419 11.00000 0.04034 0.03239 = 0.02420 0.00012 -0.00474 -0.00255 AFIX 43 H8 2 0.245134 -0.345208 -0.248560 11.00000 -1.20000 AFIX 0 C9 1 0.312627 -0.219549 -0.153958 11.00000 0.03075 0.02734 = 0.02949 0.00652 -0.00038 -0.00046 AFIX 43 H9 2 0.174780 -0.203799 -0.139023 11.00000 -1.20000 AFIX 0 C10 1 0.521906 0.144797 0.137335 11.00000 0.03461 0.03144 = 0.02785 -0.00137 -0.00294 0.00189 AFIX 23 H10A 2 0.437687 0.094405 0.176806 11.00000 -1.20000 H10B 2 0.666495 0.114925 0.147379 11.00000 -1.20000 AFIX 0 C11 1 0.087154 0.145162 0.078221 11.00000 0.03573 0.03497 = 0.03238 0.00183 0.00426 0.00356 AFIX 137 H11A 2 0.038373 0.057287 0.112880 11.00000 -1.50000 H11B 2 -0.020870 0.170404 0.042854 11.00000 -1.50000 H11C 2 0.123067 0.252621 0.104292 11.00000 -1.50000 AFIX 0 N1 3 0.244953 -0.000670 -0.025581 11.00000 0.03289 0.02642 = 0.02542 -0.00166 -0.00001 -0.00152 N2 3 0.267785 0.078185 0.040327 11.00000 0.02896 0.02805 = 0.02694 -0.00147 0.00107 0.00196 O1 4 0.500054 0.330007 0.138167 11.00000 0.03966 0.02753 = 0.03156 -0.00328 0.00625 -0.00302 H1O 2 0.577820 0.369880 0.104390 11.00000 0.05539 HKLF 4 REM 2007may0001 in P2(1)2(1)2(1) REM R1 = 0.0608 for 828 Fo > 4sig(Fo) and 0.1113 for all 1244 data REM 132 parameters refined using 0 restraints END WGHT 0.0739 0.1256 REM Highest difference peak 0.220, deepest hole -0.244, 1-sigma level 0.057 Q1 1 0.9052 0.0167 -0.0326 11.00000 0.05 0.22 Q2 1 0.7526 0.1356 -0.0214 11.00000 0.05 0.22 Q3 1 0.1306 -0.1574 -0.1893 11.00000 0.05 0.20 Q4 1 0.7360 -0.5037 -0.2776 11.00000 0.05 0.19 Q5 1 0.1753 -0.5415 -0.2455 11.00000 0.05 0.19