TITL 2005slh1128 in P1 P-1 CELL 0.71073 8.1800 9.8839 10.4172 90.737 101.898 100.785 ZERR 1.00 0.0002 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H CD N O P S UNIT 28 32 1 2 4 2 4 MERG 2 OMIT -3.00 55.00 OMIT -1 2 1 OMIT -1 1 0 OMIT 0 1 1 FMAP 2 PLAN 5 SIZE 0.20 0.20 0.30 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.032600 1.171500 EXTI 0.010447 FVAR 0.95427 C1 1 1.019870 0.772784 0.544901 11.00000 0.01816 0.02842 = 0.01734 0.00643 -0.00177 0.00146 AFIX 23 H1A 2 1.024378 0.674639 0.559420 11.00000 -1.20000 H1B 2 0.955065 0.804714 0.605859 11.00000 -1.20000 AFIX 0 C2 1 1.196816 0.857544 0.569963 11.00000 0.01771 0.02238 = 0.02814 -0.00411 0.00193 0.00087 AFIX 137 H2A 2 1.260010 0.825263 0.509247 11.00000 -1.50000 H2B 2 1.254925 0.848122 0.660630 11.00000 -1.50000 H2C 2 1.191124 0.954626 0.556386 11.00000 -1.50000 C3 1 0.698138 0.776326 0.197247 11.00000 0.01964 0.03788 = 0.01316 0.00594 0.00527 0.01561 C4 1 0.799142 0.892823 0.161232 11.00000 0.05504 0.01700 = 0.01404 0.00021 -0.00194 0.01318 AFIX 43 H4 2 0.897549 0.939312 0.221863 11.00000 -1.20000 AFIX 7 C5 1 0.756161 0.941299 0.036503 11.00000 0.07085 0.01933 = 0.01590 0.00372 0.00293 0.01827 AFIX 43 H5 2 0.825191 1.020920 0.011889 11.00000 -1.20000 AFIX 7 C6 1 0.612178 0.873277 -0.052211 11.00000 0.03539 0.05933 = 0.01310 0.01067 0.00756 0.03384 C7 1 0.511173 0.756782 -0.016198 11.00000 0.01462 0.13994 = 0.01915 0.03020 -0.00066 0.00253 AFIX 43 H7 2 0.412766 0.710294 -0.076830 11.00000 -1.20000 AFIX 7 C8 1 0.554151 0.708305 0.108529 11.00000 0.01653 0.11673 = 0.02008 0.02633 0.00168 -0.00425 AFIX 43 H8 2 0.485118 0.628684 0.133142 11.00000 -1.20000 AFIX 7 C9 1 0.661648 1.022817 -0.224346 11.00000 0.11429 0.03536 = 0.01819 0.01264 0.00132 0.03106 H9A 2 0.666047 1.106511 -0.171250 11.00000 -1.50000 H9B 2 0.611129 1.034784 -0.316305 11.00000 -1.50000 H9C 2 0.777264 1.005805 -0.217736 11.00000 -1.50000 AFIX 0 C10 1 0.183849 0.581281 0.285315 11.00000 0.02705 0.05069 = 0.01152 -0.00907 -0.00311 0.02239 AFIX 43 H10 2 0.191190 0.646868 0.354750 11.00000 -1.20000 AFIX 0 C11 1 0.072462 0.589506 0.167358 11.00000 0.02748 0.04942 = 0.01586 -0.00908 -0.00516 0.02662 AFIX 43 H11 2 0.005757 0.659221 0.157649 11.00000 -1.20000 AFIX 0 C12 1 0.058289 0.496848 0.064224 11.00000 0.01562 0.01369 = 0.01260 0.00106 -0.00249 0.00070 C13 1 0.156644 0.397564 0.087959 11.00000 0.08970 0.03306 = 0.03244 -0.02369 -0.04001 0.04174 AFIX 43 H13 2 0.151285 0.329884 0.020849 11.00000 -1.20000 AFIX 0 C14 1 0.263396 0.396131 0.209469 11.00000 0.07763 0.02836 = 0.03184 -0.01593 -0.03521 0.03456 AFIX 43 H14 2 0.328162 0.325253 0.223600 11.00000 -1.20000 AFIX 0 CD1 3 0.500000 0.500000 0.500000 10.50000 0.01736 0.01331 = 0.01244 0.00245 -0.00550 0.00015 N1 4 0.280121 0.487728 0.306660 11.00000 0.01506 0.01640 = 0.01328 0.00236 -0.00299 -0.00129 O1 5 0.936799 0.787884 0.409598 11.00000 0.01468 0.02245 = 0.01586 0.00527 0.00235 0.00348 O2 5 0.561041 0.909171 -0.177783 11.00000 0.04339 0.07753 = 0.01605 0.01856 0.00686 0.03521 P1 6 0.743441 0.709849 0.359332 11.00000 0.01396 0.01876 = 0.01160 0.00163 0.00135 0.00625 S1 7 0.595195 0.768146 0.471833 11.00000 0.01496 0.01219 = 0.01463 0.00084 0.00407 0.00292 S2 7 0.725682 0.505681 0.345362 11.00000 0.02069 0.01998 = 0.02219 -0.00522 -0.00068 0.00991 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM 2005slh1128 in P1 P-1 REM R1 = 0.0298 for 3527 Fo > 4sig(Fo) and 0.0313 for all 3694 data REM 172 parameters refined using 0 restraints END WGHT 0.0326 1.1711 REM Highest difference peak 0.655, deepest hole -0.692, 1-sigma level 0.087 Q1 1 0.5325 0.8146 -0.0166 11.00000 0.05 0.66 Q2 1 0.5760 0.7644 0.1334 11.00000 0.05 0.54 Q3 1 0.5972 0.6769 0.0926 11.00000 0.05 0.49 Q4 1 0.7568 0.8650 0.1631 11.00000 0.05 0.48 Q5 1 0.1976 0.4386 0.0577 11.00000 0.05 0.46