TITL s92 in P2(1)/c CELL 0.71073 8.8690 8.9150 9.9620 90.000 110.400 90.000 ZERR 2.00 0.0020 0.0020 0.0020 0.000 0.030 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 24 24 6 6 4 MERG 2 FMAP 2 ACTA PLAN 10 L.S. 4 WGHT 0.048000 0.344000 FVAR 1.06747 S11 5 0.080016 0.143219 0.788503 11.00000 0.01580 0.01361 = 0.01726 -0.00152 0.00555 -0.00068 O11 4 0.005388 0.137979 0.634345 11.00000 0.02045 0.02504 = 0.01732 -0.00431 0.00434 -0.00383 O12 4 0.114808 0.003643 0.865991 11.00000 0.02218 0.01509 = 0.02955 0.00269 0.00801 -0.00102 C14 1 0.261266 0.241147 0.827675 11.00000 0.01539 0.01487 = 0.01670 -0.00190 0.00521 -0.00059 C13 1 0.266770 0.371026 0.750833 11.00000 0.01656 0.01748 = 0.01735 0.00119 0.00468 0.00135 C15 1 0.400086 0.189298 0.934624 11.00000 0.02015 0.01550 = 0.01862 0.00128 0.00578 0.00126 C16 1 0.544366 0.264631 0.963022 11.00000 0.01674 0.02028 = 0.01938 -0.00008 0.00303 0.00153 C12 1 0.410128 0.447661 0.780791 11.00000 0.01959 0.01792 = 0.01816 0.00101 0.00674 -0.00105 N11 3 0.694773 0.468107 0.910526 11.00000 0.01675 0.02587 = 0.02728 -0.00001 0.00690 -0.00342 C11 1 0.551943 0.395260 0.886159 11.00000 0.01554 0.01962 = 0.01806 -0.00312 0.00694 -0.00020 N12 3 -0.044953 0.233722 0.843591 11.00000 0.02117 0.02102 = 0.02320 -0.00172 0.01009 0.00245 H16 2 0.642466 0.230225 1.038514 11.00000 0.02094 H13 2 0.173345 0.408856 0.681459 11.00000 0.02301 H15 2 0.395620 0.097840 0.988833 11.00000 0.02935 H12 2 0.410632 0.542871 0.727742 11.00000 0.02758 H10 2 0.779317 0.445252 0.989585 11.00000 0.03387 H17 2 -0.014255 0.246693 0.933800 11.00000 0.03911 H18 2 -0.076874 0.318053 0.799792 11.00000 0.03217 H11 2 0.691483 0.558317 0.878859 11.00000 0.03706 HKLF 4 REM s92 in P2(1)/c REM R1 = 0.0322 for 1966 Fo > 4sig(Fo) and 0.0349 for all 2135 data REM 132 parameters refined using 0 restraints END WGHT 0.0452 0.3658 REM Highest difference peak 0.323, deepest hole -0.504, 1-sigma level 0.060 Q1 1 0.5585 0.3177 0.9071 11.00000 0.05 0.32 Q2 1 0.3342 0.2172 0.8811 11.00000 0.05 0.31 Q3 1 0.4839 0.4251 0.8309 11.00000 0.05 0.29 Q4 1 0.1995 0.2036 0.8217 11.00000 0.05 0.28 Q5 1 0.2533 0.3066 0.8063 11.00000 0.05 0.27 Q6 1 0.4774 0.2307 0.9437 11.00000 0.05 0.25 Q7 1 0.3419 0.4145 0.7747 11.00000 0.05 0.25 Q8 1 0.7716 0.3502 1.1432 11.00000 0.05 0.23 Q9 1 -0.0781 0.0653 0.7141 11.00000 0.05 0.19 Q10 1 0.0184 0.2009 0.8276 11.00000 0.05 0.19