TITL S164 IN P2(1)/N CELL 0.71073 6.9196 14.5749 9.7248 90 90.637 90 ZERR 4 0.0001 0.0002 0.0001 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H F N UNIT 40.000 40.000 8.000 16.000 L.S. 4 PLAN 20 BOND FMAP 2 EADP C2A C2B C3A C3B OMIT -4 52 WGHT 0.0475 0.2761 FVAR 0.36856 0.7873 F1 3 0.13118 0.81495 0.48749 11.00000 0.04138 0.01906 0.03484 = -0.00274 -0.00484 -0.00279 F2 3 0.16745 0.92634 0.26234 11.00000 0.03647 0.03168 0.02134 = -0.00770 -0.00321 0.00014 N1 4 0.36220 1.16932 0.57638 11.00000 0.02811 0.01995 0.02020 = -0.00068 0.00203 -0.00110 N4 4 0.30283 1.04240 0.78521 11.00000 0.03656 0.02445 0.01814 = 0.00056 -0.00080 -0.00340 N6 4 0.22187 0.93031 0.62970 11.00000 0.02298 0.02151 0.02370 = 0.00071 -0.00097 0.00088 N12 4 0.25128 1.13884 0.18045 11.00000 0.05549 0.03669 0.02429 = 0.00324 -0.00160 -0.00425 PART 1 C2A 1 0.30356 1.20216 0.71198 10.85000 0.02971 0.02562 0.02200 = -0.00498 0.00141 -0.00109 AFIX 23 H2AA 2 0.16413 1.20865 0.71442 10.85000 -1.50000 H2AB 2 0.36095 1.26173 0.73014 10.85000 -1.50000 PART 2 AFIX 0 C2B 1 0.39167 1.19602 0.71998 10.15000 0.02971 0.02562 0.02200 = -0.00498 0.00141 -0.00109 AFIX 23 H2BA 2 0.52954 1.19775 0.73895 10.15000 -1.50000 H2BB 2 0.34239 1.25779 0.73183 10.15000 -1.50000 PART 1 AFIX 0 C3A 1 0.36972 1.13405 0.82045 10.85000 0.02971 0.02562 0.02200 = -0.00498 0.00141 -0.00109 AFIX 23 H3AA 2 0.50970 1.13443 0.82702 10.85000 -1.50000 H3AB 2 0.31892 1.15170 0.90918 10.85000 -1.50000 PART 2 AFIX 0 C3B 1 0.30198 1.13727 0.82068 10.15000 0.02971 0.02562 0.02200 = -0.00498 0.00141 -0.00109 AFIX 23 H3BA 2 0.36880 1.14496 0.90813 10.15000 -1.50000 H3BB 2 0.16927 1.15686 0.83269 10.15000 -1.50000 PART 0 AFIX 0 C5 1 0.27483 1.01665 0.65260 11.00000 0.01933 0.02198 0.02088 = 0.00023 0.00018 0.00258 C7 1 0.18847 0.90288 0.50224 11.00000 0.02238 0.01807 0.02761 = -0.00251 -0.00159 0.00140 C8 1 0.20619 0.95726 0.39080 11.00000 0.02182 0.02566 0.01996 = -0.00480 -0.00148 0.00339 C9 1 0.26213 1.04975 0.40949 11.00000 0.01878 0.02356 0.01997 = 0.00092 0.00191 0.00365 C10 1 0.30101 1.08257 0.54216 11.00000 0.01700 0.02070 0.02093 = -0.00086 0.00119 0.00294 C11 1 0.39571 1.23932 0.47317 11.00000 0.03818 0.02212 0.02764 = 0.00323 0.00122 -0.00436 AFIX 137 H11A 2 0.47102 1.21395 0.40009 11.00000 -1.50000 H11B 2 0.46424 1.28981 0.51421 11.00000 -1.50000 H11C 2 0.27402 1.26049 0.43696 11.00000 -1.50000 AFIX 0 C12 1 0.26079 1.10332 0.28540 11.00000 0.03019 0.02672 0.02163 = -0.00258 0.00087 -0.00000 C41 1 0.26799 0.97607 0.89415 11.00000 0.04068 0.03110 0.02090 = 0.00301 -0.00036 -0.00362 AFIX 137 H41A 2 0.35684 0.92584 0.88580 11.00000 -1.50000 H41B 2 0.13794 0.95354 0.88651 11.00000 -1.50000 H41C 2 0.28623 1.00509 0.98195 11.00000 -1.50000 HKLF 4 1 1 0 0 0 1 0 0 0 1 END REM S164 IN P2(1)/N REM R1 = 0.0353 for 1701 Fo > 4sig(Fo) and 0.0395 for all 1929 data REM 148 parameters refined using 0 restraints REM Highest difference peak 0.266, deepest hole -0.378, 1-sigma level 0.120