TITL 01SOT097 in C2/c CELL 0.71073 14.6339 7.7463 35.8752 90 91.066 90 ZERR 8 0.0003 0.0001 0.0007 0 0.003 0 LATT 7 SYMM -X, Y, 1/2-Z SFAC N H O SI C UNIT 8 248 24 8 160 SHEL 7 0.84 ACTA SIZE 0.15 0.06 0.07 TEMP -153 FMAP 2 PLAN 20 L.S. 4 WGHT 0.130000 EXTI 0.000000 FVAR 0.09153 MOLE 1 N1 1 0.572746 -0.742685 0.794055 11.00000 0.01588 0.03877 = 0.04209 -0.00190 0.00140 0.00226 O1 3 0.577554 -0.888588 0.781423 11.00000 0.04387 0.03378 = 0.05045 0.00116 0.00059 -0.00605 O2 3 0.544694 -0.710835 0.825240 11.00000 0.03362 0.04821 = 0.04775 0.00348 0.01144 -0.00072 O3 3 0.748316 -0.227246 0.677297 11.00000 0.02265 0.03293 = 0.04271 0.00829 0.00590 0.00412 SI1 4 0.689956 0.214111 0.583876 11.00000 0.03810 0.04499 = 0.02947 0.00313 0.00513 0.00585 C1 5 0.618590 -0.295507 0.761921 11.00000 0.03199 0.02496 = 0.03619 -0.00167 -0.00405 0.00800 AFIX 43 H1 2 0.613772 -0.180636 0.770948 11.00000 -1.20000 AFIX 0 C2 5 0.592602 -0.431896 0.784033 11.00000 0.02512 0.03072 = 0.03476 -0.00350 0.00284 0.00253 AFIX 43 H2 2 0.568938 -0.412137 0.808141 11.00000 -1.20000 AFIX 0 C3 5 0.601533 -0.596118 0.770608 11.00000 0.02666 0.01833 = 0.03364 0.00310 0.00079 -0.00146 C4 5 0.635223 -0.630755 0.735957 11.00000 0.02127 0.02825 = 0.03986 0.00238 -0.00535 0.00474 AFIX 43 H4 2 0.641262 -0.746362 0.727515 11.00000 -1.20000 AFIX 0 C5 5 0.660012 -0.494981 0.713750 11.00000 0.02921 0.03340 = 0.03073 -0.00213 -0.00089 0.00371 AFIX 43 H5 2 0.682878 -0.516651 0.689585 11.00000 -1.20000 AFIX 0 C6 5 0.651933 -0.325708 0.726336 11.00000 0.01287 0.03412 = 0.03716 0.00033 -0.00356 -0.00119 C7 5 0.676460 -0.174987 0.701373 11.00000 0.02019 0.03194 = 0.03886 -0.00209 0.00405 0.00029 AFIX 13 H7 2 0.698004 -0.076087 0.717149 11.00000 -1.20000 AFIX 0 C8 5 0.600879 -0.113388 0.674925 11.00000 0.01852 0.04247 = 0.04020 -0.00384 0.00542 0.00743 AFIX 23 H8A 2 0.564978 -0.211405 0.664693 11.00000 -1.20000 H8B 2 0.559258 -0.031765 0.687367 11.00000 -1.20000 AFIX 0 C9 5 0.655142 -0.024529 0.644850 11.00000 0.01933 0.03087 = 0.03267 -0.00440 0.00468 -0.00020 C10 5 0.748691 -0.104839 0.646988 11.00000 0.02707 0.03206 = 0.04617 0.01207 0.00398 0.00263 AFIX 23 H10A 2 0.762441 -0.163990 0.623282 11.00000 -1.20000 H10B 2 0.795694 -0.015083 0.651639 11.00000 -1.20000 AFIX 0 C11 5 0.627161 0.097318 0.621506 11.00000 0.02748 0.04563 = 0.03726 -0.00190 -0.00020 0.00733 AFIX 43 H11 2 0.565265 0.131373 0.624185 11.00000 -1.20000 AFIX 0 C12 5 0.617693 0.407064 0.571109 11.00000 0.07503 0.06128 = 0.03374 0.00996 -0.00630 0.02495 AFIX 13 H12 2 0.661060 0.479519 0.556626 11.00000 -1.20000 AFIX 0 C13 5 0.596558 0.523439 0.604278 11.00000 0.06312 0.04774 = 0.04675 0.00715 0.00518 0.01289 AFIX 33 H13A 2 0.652255 0.540708 0.619408 11.00000 -1.50000 H13B 2 0.549716 0.468923 0.619501 11.00000 -1.50000 H13C 2 0.574157 0.635273 0.595184 11.00000 -1.50000 AFIX 0 C14 5 0.546327 0.390631 0.547114 11.00000 0.33245 0.18703 = 0.12175 -0.08972 -0.14105 0.18353 AFIX 33 H14A 2 0.563788 0.316756 0.526245 11.00000 -1.50000 H14B 2 0.528580 0.504726 0.537657 11.00000 -1.50000 H14C 2 0.494693 0.338455 0.559982 11.00000 -1.50000 AFIX 0 C15 5 0.809605 0.276013 0.599246 11.00000 0.04471 0.04418 = 0.03753 0.00334 0.00610 0.00135 AFIX 13 H15 2 0.845710 0.166475 0.600381 11.00000 -1.20000 AFIX 0 C16 5 0.819604 0.360610 0.637987 11.00000 0.04503 0.04445 = 0.04153 0.00486 0.00277 -0.00233 AFIX 33 H16A 2 0.791324 0.286483 0.656667 11.00000 -1.50000 H16B 2 0.789272 0.473405 0.637672 11.00000 -1.50000 H16C 2 0.884576 0.375739 0.644258 11.00000 -1.50000 AFIX 0 C17 5 0.856660 0.392927 0.570452 11.00000 0.03584 0.11009 = 0.05260 0.01961 0.00821 -0.01729 AFIX 33 H17A 2 0.851560 0.339988 0.545691 11.00000 -1.50000 H17B 2 0.921326 0.406644 0.577416 11.00000 -1.50000 H17C 2 0.826937 0.506294 0.569990 11.00000 -1.50000 AFIX 0 C18 5 0.698924 0.071047 0.540936 11.00000 0.05561 0.04833 = 0.03050 0.00012 0.00493 -0.00278 AFIX 13 H18 2 0.706018 0.150041 0.519134 11.00000 -1.20000 AFIX 0 C19 5 0.781344 -0.048880 0.541299 11.00000 0.16976 0.16185 = 0.08450 -0.07269 -0.03305 0.11488 AFIX 33 H19A 2 0.837127 0.018600 0.545761 11.00000 -1.50000 H19B 2 0.785024 -0.107827 0.517203 11.00000 -1.50000 H19C 2 0.774939 -0.134620 0.561166 11.00000 -1.50000 AFIX 0 C20 5 0.612839 -0.033241 0.533495 11.00000 0.10386 0.07589 = 0.05647 -0.01864 0.03197 -0.03386 AFIX 33 H20A 2 0.559826 0.044073 0.532853 11.00000 -1.50000 H20B 2 0.605557 -0.118738 0.553354 11.00000 -1.50000 H20C 2 0.617486 -0.092474 0.509467 11.00000 -1.50000 AFIX 0 HKLF 4 REM 01SOT097 in C2/c REM R1 = 0.0824 for 1445 Fo > 4sig(Fo) and 0.2006 for all 3107 data REM 227 parameters refined using 0 restraints END WGHT 0.1098 0.0000 REM Highest difference peak 0.735, deepest hole -0.580, 1-sigma level 0.092 Q1 1 0.6285 0.4924 0.5362 11.00000 0.05 0.74 Q2 1 0.7951 -0.0435 0.5288 11.00000 0.05 0.41 Q3 1 0.6656 -0.1478 0.5600 11.00000 0.05 0.30 Q4 1 0.7500 -0.2500 0.5000 10.50000 0.05 0.29 Q5 1 0.6270 0.6678 0.6163 11.00000 0.05 0.29 Q6 1 0.5218 0.6048 0.5978 11.00000 0.05 0.28 Q7 1 0.7116 -0.2813 0.5692 11.00000 0.05 0.27 Q8 1 0.7462 -0.1467 0.5513 11.00000 0.05 0.27 Q9 1 0.5905 -0.2420 0.6623 11.00000 0.05 0.27 Q10 1 0.6779 0.6597 0.6376 11.00000 0.05 0.27 Q11 1 0.6065 -0.0908 0.7823 11.00000 0.05 0.26 Q12 1 0.6836 0.6341 0.6061 11.00000 0.05 0.26 Q13 1 0.6548 -0.2364 0.5122 11.00000 0.05 0.26 Q14 1 0.6364 -0.1963 0.4804 11.00000 0.05 0.25 Q15 1 0.7959 0.6305 0.5724 11.00000 0.05 0.25 Q16 1 0.5014 -0.0727 0.6901 11.00000 0.05 0.24 Q17 1 0.5044 -0.1741 0.7001 11.00000 0.05 0.24 Q18 1 0.7956 -0.1171 0.5024 11.00000 0.05 0.23 Q19 1 0.8298 0.4002 0.6925 11.00000 0.05 0.23 Q20 1 0.7969 -0.1033 0.5697 11.00000 0.05 0.23