TITL 2008lsh167 in P2(1)2(1)2(1) CELL 0.71073 7.5138 9.3146 12.8999 90.000 90.000 90.000 ZERR 4.00 0.0005 0.0007 0.0011 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 40 44 4 8 MERG 2 OMIT -3.00 55.00 OMIT 2 0 0 OMIT 1 2 0 TWIN DFIX C1A N1A 1.4 0.02 DELU ISOR 0.01 C6B EQIV $1 -x, y-1/2, -z-1/2 EQIV $2 -x, y-1/2, -z+1/2 HTAB N1A O1A_$1 HTAB N1B O1B_$2 FMAP 2 PLAN 5 SIZE 0.08 0.12 0.18 ACTA BOND $H L.S. 22 TEMP -153.00 WGHT 0.013100 0.462700 EXTI 0.064214 BASF 2.81743 FVAR 1.96589 0.56988 PART 1 AFIX 66 C1A 1 0.058657 0.575126 -0.080891 21.00000 0.03572 0.02102 = 0.04578 0.00252 0.00202 0.00124 C2A 1 0.153218 0.690055 -0.039779 21.00000 0.03123 0.02091 = 0.04890 0.00085 0.00563 -0.00198 AFIX 43 H2A 2 0.209396 0.756998 -0.084681 21.00000 -1.20000 AFIX 65 C3A 1 0.165581 0.707037 0.067031 21.00000 0.02046 0.02520 = 0.04943 0.00373 -0.00532 -0.00238 AFIX 43 H3A 2 0.230209 0.785587 0.095128 21.00000 -1.20000 AFIX 65 C4A 1 0.083384 0.609090 0.132730 21.00000 0.03999 0.02765 = 0.03970 -0.00321 0.00425 0.00186 C5A 1 -0.011177 0.494160 0.091620 21.00000 0.02464 0.02936 = 0.06373 0.00808 0.00727 -0.00725 AFIX 43 H5A 2 -0.067354 0.427218 0.136523 21.00000 -1.20000 AFIX 65 C6A 1 -0.023541 0.477177 -0.015190 21.00000 0.01917 0.01166 = 0.04411 -0.00180 0.00253 -0.00319 AFIX 43 H6A 2 -0.088169 0.398627 -0.043287 21.00000 -1.20000 AFIX 0 C7A 1 0.065736 0.649078 -0.268617 21.00000 0.05475 0.02804 = 0.04261 0.01272 -0.00654 0.00862 C8A 1 0.017421 0.589336 -0.373036 21.00000 0.05376 0.03565 = 0.04864 0.00055 0.00269 0.00806 AFIX 137 H8A1 2 -0.085096 0.641775 -0.400821 21.00000 -1.50000 H8A2 2 -0.012880 0.487452 -0.366123 21.00000 -1.50000 H8A3 2 0.118712 0.599800 -0.420294 21.00000 -1.50000 AFIX 0 C9A 1 0.085818 0.636706 0.243587 21.00000 0.09189 0.04784 = 0.04172 -0.00805 0.01015 0.00593 C10A 1 -0.001505 0.540433 0.321355 21.00000 0.05599 0.07970 = 0.04031 0.00506 0.00279 -0.00504 AFIX 137 H10A 2 0.047799 0.443391 0.315290 21.00000 -1.50000 H10B 2 -0.129956 0.537547 0.308346 21.00000 -1.50000 H10C 2 0.020476 0.577335 0.391336 21.00000 -1.50000 AFIX 0 N1A 3 0.033367 0.550064 -0.187869 21.00000 0.03809 0.02656 = 0.05152 -0.00085 -0.00621 -0.00366 AFIX 43 H1A 2 -0.006281 0.464747 -0.205900 21.00000 -1.20000 AFIX 0 O1A 4 0.117433 0.771252 -0.257763 21.00000 0.05279 0.03012 = 0.06615 -0.00121 -0.01099 0.00507 O2A 4 0.195793 0.726322 0.277893 21.00000 0.06253 0.04554 = 0.05640 -0.00574 -0.00879 -0.00064 PART 2 AFIX 66 SAME C1A > O2A C1B 1 0.055216 0.572511 0.077490 -21.00000 0.02313 0.03613 = 0.17750 0.00075 0.01020 0.01281 C6B 1 -0.024105 0.474865 0.010373 -21.00000 0.06994 0.05923 = 0.14584 0.01427 -0.00632 -0.00702 AFIX 43 H6B 2 -0.088322 0.395337 0.037331 -21.00000 -1.20000 AFIX 65 C5B 1 -0.009469 0.493582 -0.096188 -21.00000 0.03212 0.03445 = 0.16080 0.03018 0.00178 0.01195 AFIX 43 H5B 2 -0.063682 0.426845 -0.142059 -21.00000 -1.20000 AFIX 65 C4B 1 0.084490 0.609944 -0.135632 -21.00000 0.01905 0.02983 = 0.18972 0.01721 0.00110 0.00329 C3B 1 0.163812 0.707590 -0.068516 -21.00000 0.03672 0.03092 = 0.19440 0.01022 0.01046 0.00252 AFIX 43 H3B 2 0.228028 0.787118 -0.095475 -21.00000 -1.20000 AFIX 65 C2B 1 0.149177 0.688875 0.038045 -21.00000 0.03702 0.02651 = 0.18628 -0.01984 0.01524 -0.00192 AFIX 43 H2B 2 0.203390 0.755612 0.083916 -21.00000 -1.20000 AFIX 0 C7B 1 0.083682 0.636345 0.270342 -21.00000 0.03482 0.03077 = 0.16768 0.02894 -0.04625 -0.01776 C8B 1 0.011751 0.583246 0.373029 -21.00000 0.04516 0.04455 = 0.19837 0.01451 0.02563 -0.00403 AFIX 137 H8B1 2 0.096174 0.606803 0.428382 -21.00000 -1.50000 H8B2 2 -0.004723 0.478965 0.369938 -21.00000 -1.50000 H8B3 2 -0.102767 0.629593 0.387247 -21.00000 -1.50000 AFIX 0 C9B 1 0.091784 0.628912 -0.245665 -21.00000 0.04019 0.02781 = 0.19215 0.02706 -0.00827 0.01067 C10B 1 0.005161 0.539241 -0.325902 -21.00000 0.03321 0.04252 = 0.20530 0.02834 -0.01851 -0.00832 AFIX 137 H10D 2 0.058068 0.560135 -0.393682 -21.00000 -1.50000 H10E 2 -0.122482 0.560690 -0.327875 -21.00000 -1.50000 H10F 2 0.022566 0.437553 -0.309253 -21.00000 -1.50000 AFIX 0 N1B 3 0.032860 0.551343 0.183743 -21.00000 0.04031 0.02487 = 0.18460 -0.00038 0.01307 0.00899 AFIX 43 H1B 2 -0.022489 0.471203 0.200045 -21.00000 -1.20000 AFIX 0 O1B 4 0.120080 0.766329 0.262901 -21.00000 0.06743 0.02479 = 0.23710 -0.00187 0.04272 -0.01144 O2B 4 0.196983 0.728552 -0.271083 -21.00000 0.05156 0.02740 = 0.19690 -0.00301 0.01664 -0.01224 HKLF 4 REM 2008lsh167 in P2(1)2(1)2(1) REM R1 = 0.0785 for 1414 Fo > 4sig(Fo) and 0.1192 for all 1993 data REM 218 parameters refined using 97 restraints END WGHT 0.0190 0.4179 REM Highest difference peak 0.135, deepest hole -0.151, 1-sigma level 0.036 Q1 1 -0.0327 0.7678 -0.0057 11.00000 0.05 0.13 Q2 1 0.0667 0.6348 -0.1576 11.00000 0.05 0.13 Q3 1 -0.0332 0.4774 0.0731 11.00000 0.05 0.13 Q4 1 0.0979 0.8155 -0.1776 11.00000 0.05 0.12 Q5 1 0.0770 0.6275 0.1589 11.00000 0.05 0.12