TITL s92 in P2(1)/n CELL 0.71073 5.1010 18.7081 13.7459 90.000 90.676 90.000 ZERR 4.00 0.0002 0.0008 0.0007 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N BR O UNIT 48 76 8 4 4 MERG 2 ACTA SHEL 7 0.84 TEMP -153 SIZE 0.2 0.2 0.2 FMAP 2 PLAN 20 BOND L.S. 8 BOND $H WGHT 0.052900 0.326500 FVAR 0.64465 BR1 4 0.219473 0.835350 0.470693 11.00000 0.02544 0.03273 = 0.03089 -0.00094 -0.00148 0.00149 C7 1 -0.747615 0.663304 0.144280 11.00000 0.02344 0.02463 = 0.02240 0.00147 0.00123 -0.00132 N1 3 -0.641398 0.599562 0.163065 11.00000 0.02168 0.01750 = 0.03048 -0.00185 -0.00082 -0.00136 N2 3 -0.630838 0.713340 0.196755 11.00000 0.02203 0.01778 = 0.02590 -0.00193 0.00145 -0.00197 C4 1 -0.077629 0.662508 0.359685 11.00000 0.02587 0.02541 = 0.02600 -0.00205 -0.00125 -0.00555 C5 1 -0.254936 0.709881 0.318753 11.00000 0.02474 0.01824 = 0.02649 -0.00079 0.00133 -0.00322 C3 1 -0.084088 0.589349 0.336402 11.00000 0.02593 0.02300 = 0.02936 0.00507 -0.00027 0.00465 C2 1 -0.263137 0.561164 0.271795 11.00000 0.02587 0.01801 = 0.03108 -0.00058 0.00355 -0.00133 C9 1 -0.690869 0.790328 0.198361 11.00000 0.03170 0.01542 = 0.02836 -0.00164 -0.00293 0.00257 C12 1 -1.134183 0.912896 0.042432 11.00000 0.03306 0.02355 = 0.04118 0.00259 -0.00283 0.00502 C1 1 -0.440619 0.608808 0.230012 11.00000 0.02477 0.01843 = 0.02393 -0.00033 0.00098 -0.00455 C8 1 -0.714453 0.532269 0.115113 11.00000 0.03445 0.01991 = 0.03692 -0.00617 -0.00209 -0.00533 C6 1 -0.433607 0.681637 0.252756 11.00000 0.02343 0.01919 = 0.02305 0.00156 0.00545 0.00110 C10 1 -0.879274 0.811323 0.118040 11.00000 0.02965 0.02006 = 0.02930 -0.00231 0.00059 0.00064 C11 1 -0.936059 0.891631 0.119757 11.00000 0.03116 0.02062 = 0.03252 -0.00138 -0.00060 0.00196 O1W 5 0.716541 0.904066 0.345854 11.00000 0.02950 0.03339 = 0.05715 0.01608 -0.00267 -0.00297 H9A 2 -0.751179 0.802543 0.263170 11.00000 0.02201 H7 2 -0.883561 0.668748 0.097753 11.00000 0.01355 H12A 2 -1.066586 0.902020 -0.022959 11.00000 0.02193 H11B 2 -1.002650 0.899810 0.181165 11.00000 0.02162 H3 2 0.044686 0.559906 0.366925 11.00000 0.02760 H10A 2 -0.814418 0.799065 0.050814 11.00000 0.02774 H12C 2 -1.299134 0.887257 0.050436 11.00000 0.01862 H5 2 -0.250447 0.758174 0.338688 11.00000 0.03028 H4 2 0.047323 0.679089 0.401105 11.00000 0.02803 H10B 2 -1.044040 0.784784 0.121942 11.00000 0.02523 H9B 2 -0.526438 0.816623 0.194044 11.00000 0.04069 H11A 2 -0.772671 0.916347 0.111286 11.00000 0.04006 H8A 2 -0.843872 0.540520 0.069745 11.00000 0.05973 H2 2 -0.266326 0.516384 0.253493 11.00000 0.02330 H8B 2 -0.770085 0.496971 0.163356 11.00000 0.04130 H12B 2 -1.169433 0.962977 0.045151 11.00000 0.03727 H8C 2 -0.573812 0.512795 0.085351 11.00000 0.04359 H1WA 2 0.599964 0.888518 0.368452 11.00000 0.03835 H1WB 2 0.845802 0.892216 0.381804 11.00000 0.06176 HKLF 4 REM s92 in P2(1)/n REM R1 = 0.0387 for 1857 Fo > 4sig(Fo) and 0.0527 for all 2291 data REM 221 parameters refined using 0 restraints END WGHT 0.0543 0.2894 REM Highest difference peak 0.632, deepest hole -0.796, 1-sigma level 0.095 Q1 1 -1.2919 1.0075 -0.0267 11.00000 0.05 0.51 Q2 1 -1.1664 0.6644 0.0895 11.00000 0.05 0.50 Q3 1 0.2272 0.8401 0.3882 11.00000 0.05 0.41 Q4 1 0.1790 0.8365 0.5532 11.00000 0.05 0.40 Q5 1 0.3239 0.8399 0.3881 11.00000 0.05 0.36 Q6 1 -0.4094 0.6364 0.2248 11.00000 0.05 0.28 Q7 1 -0.5092 0.7082 0.1362 11.00000 0.05 0.26 Q8 1 -0.2944 0.6933 0.1568 11.00000 0.05 0.26 Q9 1 -0.2857 0.6431 0.1546 11.00000 0.05 0.25 Q10 1 0.5958 0.9052 0.4616 11.00000 0.05 0.25 Q11 1 -0.7857 0.8178 0.3466 11.00000 0.05 0.25 Q12 1 0.4928 0.8006 0.4787 11.00000 0.05 0.25 Q13 1 0.5088 0.8725 0.4784 11.00000 0.05 0.24 Q14 1 -1.4524 0.9804 0.0367 11.00000 0.05 0.24 Q15 1 -0.8282 0.9350 0.1728 11.00000 0.05 0.23 Q16 1 -0.4880 0.5017 0.1318 11.00000 0.05 0.23 Q17 1 -0.4643 0.6162 0.0579 11.00000 0.05 0.22 Q18 1 0.4313 0.8596 0.3374 11.00000 0.05 0.22 Q19 1 0.8520 0.9078 0.4945 11.00000 0.05 0.22 Q20 1 -0.7101 0.5236 0.0185 11.00000 0.05 0.22