TITL 2008lsh115 in C2/c CELL 0.71073 20.7183 12.6104 9.1726 90.000 109.300 90.000 ZERR 8.00 0.0007 0.0005 0.0003 0.000 0.002 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O F UNIT 104 80 16 8 16 MERG 2 OMIT -3.00 55.00 OMIT -4 2 3 DFIX 0.88 0.02 N1 H1N N2 H2N EADP C1A C1B EADP C2A C2B EADP C3A C3B EADP C4A C4B EADP C5A C5B EADP C6A C6B FMAP 2 PLAN 5 SIZE 0.02 0.08 0.26 ACTA EQIV $1 x, -y+2, z+1/2 HTAB N2 O1_$1 HTAB N1 O1_$1 HTAB 2.00000 BOND $H LIST 6 L.S. 6 TEMP -153.00 WGHT 0.023700 5.065800 FVAR 0.40194 0.80017 C7 1 0.125749 0.986485 0.225277 11.00000 0.02252 0.02634 = 0.01793 0.00074 0.00615 -0.00410 C8 1 0.072393 1.163645 0.184530 11.00000 0.02533 0.02565 = 0.02285 0.00425 0.00938 0.00069 C9 1 0.088518 1.263241 0.250760 11.00000 0.03140 0.03034 = 0.02412 -0.00051 0.00496 0.00032 AFIX 43 H9 2 0.119429 1.271060 0.353012 11.00000 -1.20000 AFIX 0 C10 1 0.058612 1.350442 0.164623 11.00000 0.04284 0.02318 = 0.04032 -0.00163 0.01056 -0.00077 C11 1 0.013797 1.343904 0.015868 11.00000 0.03884 0.03018 = 0.03611 0.01040 0.00411 0.00438 AFIX 43 H11 2 -0.006032 1.405693 -0.040453 11.00000 -1.20000 AFIX 0 C12 1 -0.001216 1.244447 -0.048253 11.00000 0.02998 0.03794 = 0.02664 0.00628 0.00367 -0.00187 AFIX 43 H12 2 -0.031724 1.237510 -0.151066 11.00000 -1.20000 AFIX 0 C13 1 0.027338 1.154149 0.034348 11.00000 0.02845 0.02874 = 0.02574 0.00214 0.00571 -0.00421 AFIX 43 H13 2 0.016156 1.086102 -0.011506 11.00000 -1.20000 AFIX 0 N1 3 0.148306 0.909548 0.334699 11.00000 0.03455 0.02700 = 0.01608 0.00119 0.00993 0.00516 N2 3 0.100277 1.073413 0.275874 11.00000 0.03643 0.02801 = 0.01587 0.00256 0.01029 0.00479 O1 4 0.127575 0.978570 0.092584 11.00000 0.03706 0.02851 = 0.01614 -0.00045 0.01012 -0.00219 PART 1 C1A 1 0.172324 0.806204 0.316356 21.00000 0.01393 0.02626 = 0.01732 -0.00114 -0.00049 0.00125 C2A 1 0.199120 0.778660 0.200797 21.00000 0.02456 0.03416 = 0.02375 0.00178 0.00864 0.00799 AFIX 43 H2A 2 0.206133 0.830160 0.131937 21.00000 -1.20000 AFIX 0 C3A 1 0.215226 0.671849 0.190707 21.00000 0.02846 0.03195 = 0.02689 -0.00638 0.01287 0.00375 C4A 1 0.208854 0.594797 0.289887 21.00000 0.02626 0.02490 = 0.03591 -0.00099 0.00894 0.00210 AFIX 43 H4A 2 0.221744 0.523477 0.280602 21.00000 -1.20000 AFIX 0 C5A 1 0.182562 0.625443 0.405545 21.00000 0.02412 0.03257 = 0.02712 0.00573 0.00698 0.00152 AFIX 43 H5A 2 0.176506 0.573900 0.475445 21.00000 -1.20000 AFIX 0 C6A 1 0.165399 0.729214 0.419210 21.00000 0.02473 0.02799 = 0.01713 -0.00005 0.00230 0.00099 AFIX 43 H6A 2 0.148554 0.748848 0.499954 21.00000 -1.20000 AFIX 0 F1A 5 0.241169 0.647242 0.075942 21.00000 0.05497 0.04579 = 0.04095 -0.00404 0.02992 0.01361 PART 2 SAME C1A > F1A C1B 1 0.160704 0.805294 0.301704 -21.00000 0.01393 0.02626 = 0.01732 -0.00114 -0.00049 0.00125 C2B 1 0.159347 0.724182 0.402954 -21.00000 0.02456 0.03416 = 0.02375 0.00178 0.00864 0.00799 AFIX 43 H2B 2 0.137372 0.733843 0.477958 -21.00000 -1.20000 AFIX 0 C3B 1 0.191485 0.626504 0.392057 -21.00000 0.02846 0.03195 = 0.02689 -0.00638 0.01287 0.00375 C4B 1 0.219368 0.607998 0.280506 -21.00000 0.02626 0.02490 = 0.03591 -0.00099 0.00894 0.00210 AFIX 43 H4B 2 0.235928 0.539829 0.266464 -21.00000 -1.20000 AFIX 0 C5B 1 0.222712 0.693314 0.187194 -21.00000 0.02412 0.03257 = 0.02712 0.00573 0.00698 0.00152 AFIX 43 H5B 2 0.247753 0.685160 0.117847 -21.00000 -1.20000 AFIX 0 C6B 1 0.191840 0.787575 0.190776 -21.00000 0.02473 0.02799 = 0.01713 -0.00005 0.00230 0.00099 AFIX 43 H6B 2 0.191466 0.841289 0.117882 -21.00000 -1.20000 AFIX 0 F1B 5 0.181889 0.555815 0.495387 -21.00000 0.06251 0.03043 = 0.05125 0.01574 0.01586 0.01070 PART 0 F2 5 0.073876 1.447407 0.231174 11.00000 0.07142 0.02620 = 0.05458 -0.00207 -0.00044 0.00028 H2N 2 0.107243 1.079031 0.374065 11.00000 0.03269 H1N 2 0.143581 0.924212 0.423869 11.00000 0.04394 HKLF 4 REM 2008lsh115 in C2/c REM R1 = 0.0595 for 1993 Fo > 4sig(Fo) and 0.0835 for all 2586 data REM 199 parameters refined using 17 restraints END WGHT 0.0179 4.9908 REM Highest difference peak 0.245, deepest hole -0.226, 1-sigma level 0.054 Q1 1 0.1627 0.8625 0.3166 11.00000 0.05 0.25 Q2 1 -0.0319 1.2566 -0.1756 11.00000 0.05 0.23 Q3 1 0.1866 0.7192 0.1659 11.00000 0.05 0.22 Q4 1 0.1736 0.5994 0.3157 11.00000 0.05 0.21 Q5 1 0.0981 0.8361 0.5057 11.00000 0.05 0.19