TITL s92 in P2(1)/c CELL 0.71073 5.9237 10.5721 22.1342 90.000 95.063 90.000 ZERR 4.00 0.0001 0.0002 0.0004 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O FE UNIT 72 60 4 4 4 MERG 2 FMAP 2 PLAN 10 ACTA SIZE 0.12 0.36 0.42 BOND $H L.S. 10 WGHT 0.042500 0.506000 FVAR 0.43468 FE1 5 0.842685 0.084875 0.829944 11.00000 0.01334 0.01129 = 0.01381 0.00004 0.00110 -0.00072 O1 4 0.209749 0.052617 0.622172 11.00000 0.01634 0.02630 = 0.02108 -0.00500 0.00176 0.00248 N1 3 0.625056 -0.140486 0.562251 11.00000 0.01708 0.01740 = 0.01979 -0.00031 0.00071 0.00041 C1 1 0.769068 0.161762 0.745396 11.00000 0.01660 0.01307 = 0.01318 0.00136 0.00188 -0.00195 C2 1 0.996814 0.114274 0.752124 11.00000 0.01551 0.01975 = 0.01547 0.00084 0.00481 -0.00099 C3 1 1.115678 0.179893 0.801204 11.00000 0.01415 0.02276 = 0.01915 0.00303 0.00078 -0.00423 C4 1 0.964878 0.266855 0.825825 11.00000 0.02115 0.01298 = 0.01707 0.00143 0.00027 -0.00542 C5 1 0.750279 0.256251 0.791859 11.00000 0.01834 0.01086 = 0.01767 0.00123 0.00135 -0.00001 C6 1 0.607950 -0.053082 0.841719 11.00000 0.02360 0.01907 = 0.02087 0.00208 0.00172 -0.00860 C7 1 0.826760 -0.107658 0.840461 11.00000 0.03543 0.01180 = 0.03136 0.00135 0.01044 0.00029 C8 1 0.969672 -0.052670 0.888472 11.00000 0.02160 0.02304 = 0.03524 0.01423 -0.00059 0.00152 C9 1 0.839743 0.034890 0.919609 11.00000 0.02963 0.02360 = 0.01550 0.00487 -0.00098 -0.00646 C10 1 0.616012 0.034829 0.890764 11.00000 0.02136 0.01902 = 0.01950 0.00464 0.00665 -0.00106 C11 1 0.584160 0.120826 0.702640 11.00000 0.01497 0.01396 = 0.01478 0.00263 0.00113 -0.00020 C12 1 0.600186 0.040085 0.656319 11.00000 0.01478 0.01726 = 0.01703 0.00023 0.00115 0.00122 C13 1 0.397115 0.007147 0.616308 11.00000 0.01652 0.01461 = 0.01404 0.00206 0.00155 -0.00197 C14 1 0.421694 -0.086498 0.565844 11.00000 0.01664 0.01161 = 0.01472 0.00205 0.00082 -0.00132 C15 1 0.234160 -0.110768 0.524900 11.00000 0.01658 0.01718 = 0.01922 0.00192 -0.00120 0.00081 C16 1 0.260022 -0.190010 0.476043 11.00000 0.02396 0.02078 = 0.01750 -0.00131 -0.00322 -0.00468 C17 1 0.469044 -0.245889 0.471281 11.00000 0.03088 0.01692 = 0.01994 -0.00499 0.00676 -0.00375 C18 1 0.643535 -0.219757 0.515690 11.00000 0.02009 0.01846 = 0.02460 -0.00145 0.00480 0.00030 H2 2 1.058651 0.051624 0.727780 11.00000 0.01735 H3 2 1.263258 0.167507 0.816715 11.00000 0.02453 H4 2 0.999830 0.318233 0.859373 11.00000 0.01578 H5 2 0.620952 0.300123 0.799484 11.00000 0.01974 H6 2 0.478558 -0.068142 0.816037 11.00000 0.03471 H7 2 0.868230 -0.167433 0.812585 11.00000 0.03468 H8 2 1.131817 -0.069644 0.898966 11.00000 0.03319 H9 2 0.898848 0.086855 0.953167 11.00000 0.02990 H10 2 0.497387 0.087238 0.900842 11.00000 0.02835 H11 2 0.439059 0.155865 0.708259 11.00000 0.01992 H12 2 0.741257 0.004169 0.648137 11.00000 0.02175 H15 2 0.104555 -0.070202 0.529926 11.00000 0.01944 H16 2 0.140204 -0.203234 0.447874 11.00000 0.02535 H17 2 0.492792 -0.300908 0.438732 11.00000 0.02745 H18 2 0.789162 -0.258175 0.514041 11.00000 0.03087 HKLF 4 REM s92 in P2(1)/c REM R1 = 0.0306 for 2722 Fo > 4sig(Fo) and 0.0382 for all 3151 data REM 250 parameters refined using 0 restraints END WGHT 0.0391 0.5547 REM Highest difference peak 0.355, deepest hole -0.660, 1-sigma level 0.070 Q1 1 0.5353 -0.0872 0.4887 11.00000 0.05 0.35 Q2 1 0.4156 -0.0350 0.5900 11.00000 0.05 0.31 Q3 1 1.0757 0.1510 0.7707 11.00000 0.05 0.27 Q4 1 0.7082 0.0250 0.9101 11.00000 0.05 0.27 Q5 1 0.8542 -0.2594 0.8317 11.00000 0.05 0.26 Q6 1 0.3378 -0.0925 0.5392 11.00000 0.05 0.26 Q7 1 0.3811 -0.1975 0.4727 11.00000 0.05 0.26 Q8 1 0.3061 -0.1213 0.5578 11.00000 0.05 0.25 Q9 1 0.6027 -0.0254 0.8682 11.00000 0.05 0.24 Q10 1 0.5059 0.0315 0.6252 11.00000 0.05 0.24