TITL 04src0038 in P2(1)2(1)2(1) CELL 0.71073 11.6146 13.3420 16.3699 90.000 90.000 90.000 ZERR 4.00 0.0002 0.0004 0.0004 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O S NI UNIT 96 116 20 12 8 4 MERG 2 OMIT -3.00 55.00 OMIT 3 9 0 FMAP 2 PLAN 10 SIZE 0.06 0.08 0.60 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.028300 1.915500 FVAR 0.45478 C22 1 0.299622 0.606984 0.967943 11.00000 0.03391 0.02966 = 0.04549 0.01428 -0.00210 0.00485 AFIX 43 H22 2 0.266900 0.545469 0.985698 11.00000 -1.20000 AFIX 0 C23 1 0.274516 0.782245 0.938192 11.00000 0.02866 0.02939 = 0.03898 0.00010 0.00105 0.00187 AFIX 137 H23A 2 0.358547 0.783405 0.943519 11.00000 -1.50000 H23B 2 0.240998 0.834915 0.972479 11.00000 -1.50000 H23C 2 0.253261 0.793862 0.881036 11.00000 -1.50000 AFIX 0 C24 1 0.108744 0.680628 0.984803 11.00000 0.02621 0.07713 = 0.12065 0.06538 0.02385 0.01266 AFIX 137 H24A 2 0.092251 0.616295 1.011217 11.00000 -1.50000 H24B 2 0.062681 0.686680 0.934888 11.00000 -1.50000 H24C 2 0.089316 0.735458 1.022178 11.00000 -1.50000 AFIX 0 N5 3 0.231397 0.685792 0.964046 11.00000 0.02181 0.03666 = 0.04323 0.01847 0.00746 0.00465 O3 4 0.402706 0.607267 0.950246 11.00000 0.02999 0.04132 = 0.03647 0.00678 0.00502 0.01421 MOLE 1 C1 1 0.340279 0.306693 0.995017 11.00000 0.01208 0.01669 = 0.02071 -0.00055 -0.00095 0.00047 AFIX 43 H1 2 0.415361 0.286109 1.010784 11.00000 -1.20000 AFIX 0 C2 1 0.323869 0.327923 0.908998 11.00000 0.01588 0.01533 = 0.01877 0.00047 -0.00006 -0.00090 C3 1 0.421988 0.324154 0.858509 11.00000 0.01579 0.01690 = 0.02149 -0.00105 -0.00150 0.00120 AFIX 43 H3 2 0.495919 0.320216 0.883129 11.00000 -1.20000 AFIX 0 C4 1 0.414055 0.326013 0.774031 11.00000 0.01623 0.01536 = 0.01975 0.00139 0.00132 0.00033 C5 1 0.518590 0.320121 0.719612 11.00000 0.01989 0.02446 = 0.01902 0.00202 0.00352 0.00316 AFIX 137 H5A 2 0.587723 0.335438 0.751584 11.00000 -1.50000 H5B 2 0.511025 0.368691 0.675025 11.00000 -1.50000 H5C 2 0.524960 0.252406 0.696863 11.00000 -1.50000 AFIX 0 C6 1 0.303514 0.326580 0.739685 11.00000 0.02143 0.01751 = 0.01603 0.00129 -0.00082 0.00139 AFIX 43 H6 2 0.295905 0.324240 0.681934 11.00000 -1.20000 AFIX 0 C7 1 0.205024 0.330445 0.787284 11.00000 0.01455 0.01674 = 0.01631 0.00212 -0.00135 -0.00066 C8 1 0.213560 0.334784 0.873579 11.00000 0.01718 0.01513 = 0.01695 0.00081 -0.00184 -0.00249 C9 1 0.090664 0.328211 0.749030 11.00000 0.01778 0.02071 = 0.01541 0.00010 -0.00048 -0.00267 AFIX 43 H9 2 0.030374 0.291521 0.774404 11.00000 -1.20000 AFIX 0 C10 1 0.295854 0.261637 1.129762 11.00000 0.01814 0.02160 = 0.01776 0.00435 -0.00025 0.00217 AFIX 23 H10A 2 0.361504 0.215929 1.119765 11.00000 -1.20000 H10B 2 0.229867 0.220714 1.148552 11.00000 -1.20000 AFIX 0 C11 1 0.328192 0.335851 1.196006 11.00000 0.01503 0.03191 = 0.02076 -0.00022 -0.00396 0.00326 AFIX 23 H11A 2 0.410611 0.353413 1.190266 11.00000 -1.20000 H11B 2 0.317721 0.303776 1.250032 11.00000 -1.20000 AFIX 0 C12 1 0.256737 0.431255 1.192733 11.00000 0.01750 0.02331 = 0.02319 -0.00422 -0.00543 -0.00198 AFIX 23 H12A 2 0.258342 0.464077 1.246959 11.00000 -1.20000 H12B 2 0.291418 0.477984 1.152715 11.00000 -1.20000 AFIX 0 C13 1 0.060098 0.428320 1.225155 11.00000 0.01964 0.01483 = 0.01698 0.00007 -0.00515 0.00013 AFIX 43 H13 2 0.089889 0.443941 1.277681 11.00000 -1.20000 AFIX 0 C14 1 -0.064061 0.426782 1.218419 11.00000 0.01784 0.01624 = 0.01736 -0.00017 0.00049 0.00282 C15 1 -0.126985 0.432422 1.291869 11.00000 0.02481 0.02071 = 0.01446 -0.00115 -0.00184 0.00208 AFIX 43 H15 2 -0.086491 0.432126 1.342291 11.00000 -1.20000 AFIX 0 C16 1 -0.245663 0.438366 1.292845 11.00000 0.02543 0.02454 = 0.01776 -0.00295 0.00315 0.00265 C17 1 -0.312409 0.442320 1.371412 11.00000 0.03162 0.05732 = 0.01868 -0.00170 0.00546 0.00190 AFIX 137 H17A 2 -0.342994 0.375593 1.383877 11.00000 -1.50000 H17B 2 -0.376232 0.489875 1.365842 11.00000 -1.50000 H17C 2 -0.261530 0.464069 1.415758 11.00000 -1.50000 AFIX 0 C18 1 -0.303238 0.438239 1.218017 11.00000 0.01919 0.02057 = 0.02075 -0.00131 0.00221 -0.00019 AFIX 43 H18 2 -0.384930 0.441727 1.217453 11.00000 -1.20000 AFIX 0 C19 1 -0.244179 0.433144 1.144324 11.00000 0.01831 0.01579 = 0.01903 -0.00044 -0.00107 0.00133 C20 1 -0.122345 0.429094 1.143367 11.00000 0.01461 0.01462 = 0.01711 -0.00086 0.00017 0.00041 C21 1 -0.308164 0.428577 1.066450 11.00000 0.01584 0.02000 = 0.01663 -0.00137 0.00116 0.00073 AFIX 43 H21 2 -0.283003 0.384977 1.024184 11.00000 -1.20000 AFIX 0 N1 3 0.264840 0.312467 1.052755 11.00000 0.01619 0.01544 = 0.01559 0.00131 -0.00432 -0.00010 N2 3 0.135290 0.411300 1.169320 11.00000 0.01584 0.01480 = 0.02046 -0.00037 -0.00417 -0.00081 N3 3 0.070907 0.374320 0.682797 11.00000 0.01655 0.02377 = 0.02159 -0.00011 -0.00426 -0.00264 N4 3 -0.397206 0.483106 1.055836 11.00000 0.01575 0.02347 = 0.01550 -0.00074 -0.00014 0.00040 O1 4 -0.042424 0.356196 0.656475 11.00000 0.01783 0.02730 = 0.02443 0.00432 -0.01039 -0.00272 AFIX 147 H1A 2 -0.063805 0.402938 0.625627 11.00000 -1.50000 AFIX 0 O2 4 -0.449213 0.461927 0.980454 11.00000 0.01873 0.03250 = 0.01896 -0.00368 -0.00658 0.00415 AFIX 147 H2 2 -0.504154 0.501739 0.972663 11.00000 -1.50000 AFIX 0 S1 5 0.086084 0.348167 0.928424 11.00000 0.01197 0.03107 = 0.01486 0.00006 -0.00048 -0.00012 S2 5 -0.054050 0.438466 1.048937 11.00000 0.01378 0.02455 = 0.01408 0.00288 0.00004 0.00322 NI1 6 0.117336 0.375321 1.056096 11.00000 0.01176 0.01778 = 0.01373 0.00059 -0.00083 0.00076 HKLF 4 REM 04src0038 in P2(1)2(1)2(1) REM R1 = 0.0334 for 5450 Fo > 4sig(Fo) and 0.0367 for all 5787 data REM 322 parameters refined using 0 restraints END WGHT 0.0280 1.4807 REM Highest difference peak 0.327, deepest hole -0.298, 1-sigma level 0.062 Q1 1 0.3749 0.3046 0.8897 11.00000 0.05 0.33 Q2 1 0.1130 0.6562 0.9329 11.00000 0.05 0.28 Q3 1 0.1759 0.3613 1.0139 11.00000 0.05 0.28 Q4 1 0.1789 0.4000 1.1013 11.00000 0.05 0.26 Q5 1 0.1478 0.3634 0.8948 11.00000 0.05 0.26 Q6 1 0.1929 0.3081 1.0547 11.00000 0.05 0.25 Q7 1 0.0258 0.4177 1.0935 11.00000 0.05 0.25 Q8 1 0.2041 0.2168 1.1021 11.00000 0.05 0.24 Q9 1 0.5024 0.6207 0.9127 11.00000 0.05 0.24 Q10 1 0.0235 0.3058 0.8955 11.00000 0.05 0.24