TITL s92 in P2(1)/n CELL 0.71069 11.817 5.983 31.689 90.00 97.34 90.00 ZERR 6.00 0.002 0.0008 0.01 0 0.038 0 LATT 1 SYMM .5-X, .5+Y, .5-Z SFAC C H N S HG UNIT 84 48 12 24 6 L.S. 4 ACTA CONF FMAP 2 PLAN 10 WGHT 0.042700 FVAR 0.63990 HG1 5 0.128404 0.610332 0.183009 11.00000 0.02641 0.01936 = 0.01924 0.00006 -0.00063 0.00537 HG2 5 0.000000 0.000000 0.000000 10.50000 0.02307 0.01725 = 0.01878 0.00388 0.00242 -0.00067 S1 4 0.247238 0.337130 0.218667 11.00000 0.03968 0.02552 = 0.01912 0.00018 -0.00470 0.01303 S2 4 0.353853 -0.045175 0.176544 11.00000 0.02446 0.01744 = 0.01821 0.00373 -0.00075 0.00468 S3 4 0.013482 0.891663 0.148503 11.00000 0.02942 0.02074 = 0.01570 -0.00056 0.00092 0.00627 S4 4 -0.091273 1.268131 0.192758 11.00000 0.02615 0.01857 = 0.02255 0.00225 0.00118 0.00441 S5 4 0.081514 -0.278389 0.046707 11.00000 0.01911 0.01794 = 0.02116 0.00324 -0.00012 0.00004 S6 4 -0.031888 -0.669023 0.081327 11.00000 0.02361 0.01568 = 0.01684 0.00503 0.00021 0.00227 N1 3 0.252115 0.290082 0.133768 11.00000 0.00911 0.02161 = 0.01750 0.00477 -0.00151 -0.00008 N2 3 -0.024184 0.894631 0.231235 11.00000 0.01133 0.02915 = 0.02281 -0.00293 -0.00376 0.00263 N3 3 -0.149287 -0.342651 0.042376 11.00000 0.01040 0.02273 = 0.01490 0.00180 0.00019 0.00024 C1 1 0.280646 0.211288 0.172821 11.00000 0.01996 0.01480 = 0.02220 0.00495 0.00573 -0.00032 C2 1 0.345278 -0.050842 0.121009 11.00000 0.01421 0.01662 = 0.01687 0.00014 0.00025 -0.00634 C3 1 0.383729 -0.211068 0.095244 11.00000 0.01381 0.02925 = 0.02143 0.00200 0.00520 0.00062 AFIX 43 H3 2 0.420906 -0.338229 0.106804 11.00000 -1.20000 AFIX 0 C4 1 0.365809 -0.178665 0.051714 11.00000 0.01482 0.02928 = 0.02881 -0.00351 0.00354 -0.00251 AFIX 43 H4 2 0.390317 -0.286461 0.033779 11.00000 -1.20000 AFIX 0 C5 1 0.311941 0.011799 0.034430 11.00000 0.02393 0.04779 = 0.01378 0.00779 0.00305 -0.00820 AFIX 43 H5 2 0.301599 0.029302 0.005028 11.00000 -1.20000 AFIX 0 C6 1 0.272956 0.177126 0.059524 11.00000 0.01545 0.02378 = 0.01822 0.00274 -0.00184 -0.00936 AFIX 43 H6 2 0.238061 0.305438 0.047477 11.00000 -1.20000 AFIX 0 C7 1 0.288213 0.143855 0.104826 11.00000 0.01509 0.02734 = 0.01569 0.00506 -0.00011 -0.00563 C8 1 -0.028045 0.998231 0.194816 11.00000 0.02307 0.01670 = 0.02449 0.00412 0.00176 0.00690 C9 1 -0.106095 1.242813 0.246475 11.00000 0.01283 0.02098 = 0.01638 -0.00310 -0.00208 0.00302 C10 1 -0.154628 1.395195 0.272254 11.00000 0.01767 0.02132 = 0.03390 -0.01139 -0.00480 -0.00061 AFIX 43 H10 2 -0.179389 1.535379 0.262305 11.00000 -1.20000 AFIX 0 C11 1 -0.164101 1.326323 0.313768 11.00000 0.02100 0.03136 = 0.02561 -0.01566 0.00486 0.00288 AFIX 43 H11 2 -0.197269 1.422684 0.331677 11.00000 -1.20000 AFIX 0 C12 1 -0.126296 1.122094 0.328999 11.00000 0.01977 0.04355 = 0.01235 -0.00143 0.00029 -0.00323 AFIX 43 H12 2 -0.133999 1.083601 0.356923 11.00000 -1.20000 AFIX 0 C13 1 -0.077068 0.972321 0.303841 11.00000 0.02180 0.02993 = 0.02412 0.00374 -0.00718 -0.00036 AFIX 43 H13 2 -0.050897 0.834467 0.314584 11.00000 -1.20000 AFIX 0 C14 1 -0.067047 1.033124 0.260906 11.00000 0.01003 0.02546 = 0.01936 -0.00386 -0.00452 -0.00510 C15 1 -0.044109 -0.413518 0.054473 11.00000 0.04225 0.01359 = 0.01001 -0.00005 0.00776 0.00277 C16 1 -0.181122 -0.688379 0.075279 11.00000 0.02038 0.02217 = 0.00549 -0.00514 -0.00185 -0.00231 C17 1 -0.249565 -0.854233 0.087744 11.00000 0.03208 0.01968 = 0.00972 0.00567 0.00286 0.00324 AFIX 43 H17 2 -0.217746 -0.981208 0.101429 11.00000 -1.20000 AFIX 0 C18 1 -0.365914 -0.830094 0.079719 11.00000 0.03086 0.02935 = 0.01948 -0.00230 0.00948 -0.00759 AFIX 43 H18 2 -0.412587 -0.941646 0.088438 11.00000 -1.20000 AFIX 0 C19 1 -0.414855 -0.646379 0.059253 11.00000 0.02167 0.03720 = 0.02191 -0.01218 -0.00515 -0.00398 AFIX 43 H19 2 -0.493940 -0.636832 0.053907 11.00000 -1.20000 AFIX 0 C20 1 -0.346689 -0.468218 0.045875 11.00000 0.02677 0.02086 = 0.02354 -0.00111 0.00206 0.00880 AFIX 43 H20 2 -0.378897 -0.340446 0.032618 11.00000 -1.20000 AFIX 0 C21 1 -0.227557 -0.499064 0.054105 11.00000 0.02368 0.02386 = 0.01498 -0.00719 0.00592 -0.00145 HKLF 4 REM s92 in P2(1)/n REM R1 = 0.0459 for 2601 Fo > 4sig(Fo) and 0.0638 for all 3319 data REM 286 parameters refined using 0 restraints END WGHT 0.0422 0.0000 REM Highest difference peak 2.077, deepest hole -1.573, 1-sigma level 0.273 Q1 1 0.2477 0.5033 0.1365 11.00000 0.05 2.08 Q2 1 -0.0822 0.0129 0.0086 11.00000 0.05 1.75 Q3 1 0.4570 -0.3961 0.0417 11.00000 0.05 1.54 Q4 1 0.0535 0.5690 0.1914 11.00000 0.05 1.33 Q5 1 0.2142 0.6091 0.1752 11.00000 0.05 1.31 Q6 1 0.0838 -0.0676 0.0322 11.00000 0.05 1.17 Q7 1 0.0600 -0.0954 0.0254 11.00000 0.05 1.14 Q8 1 0.1109 -0.0077 0.0418 11.00000 0.05 1.14 Q9 1 0.0653 0.0961 0.0291 11.00000 0.05 1.13 Q10 1 0.2558 -0.2929 0.1399 11.00000 0.05 1.10