TITL 2009src0462 in P2(1)/n CELL 0.71073 4.9556 15.8959 15.8659 90.000 92.257 90.000 ZERR 4.00 0.0001 0.0004 0.0004 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 60 44 12 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.04 0.07 0.67 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.021100 1.576100 FVAR 0.44096 MOLE 1 C1 1 -0.231465 0.093729 0.361135 11.00000 0.01908 0.01953 = 0.02653 -0.00261 0.00146 -0.00273 C2 1 -0.274017 0.168647 0.316040 11.00000 0.02106 0.02579 = 0.02458 0.00147 0.00022 -0.00472 AFIX 43 H2 2 -0.174174 0.179927 0.267403 11.00000 -1.20000 AFIX 0 C3 1 -0.461521 0.225919 0.342603 11.00000 0.02259 0.02045 = 0.02956 0.00230 -0.00104 -0.00215 AFIX 43 H3 2 -0.491645 0.276435 0.311649 11.00000 -1.20000 AFIX 0 C4 1 -0.607089 0.210599 0.414194 11.00000 0.01833 0.02105 = 0.02774 -0.00332 -0.00199 -0.00058 C5 1 -0.568797 0.135761 0.459370 11.00000 0.02186 0.02325 = 0.02649 -0.00065 0.00218 -0.00270 AFIX 43 H5 2 -0.670736 0.124224 0.507506 11.00000 -1.20000 AFIX 0 C6 1 -0.378640 0.078669 0.432387 11.00000 0.02299 0.01901 = 0.02699 0.00115 0.00048 -0.00067 AFIX 43 H6 2 -0.348388 0.028149 0.463322 11.00000 -1.20000 AFIX 0 C7 1 -0.038949 0.030773 0.335244 11.00000 0.02033 0.02464 = 0.01934 -0.00049 0.00151 -0.00363 C9 1 0.275917 -0.017848 0.257651 11.00000 0.02102 0.02235 = 0.02426 -0.00378 -0.00068 -0.00018 C10 1 0.209457 -0.076656 0.315803 11.00000 0.02531 0.02428 = 0.02110 -0.00520 -0.00010 0.00145 C13 1 0.501656 0.055929 0.143547 11.00000 0.03244 0.02624 = 0.02611 0.00444 0.00267 0.00258 AFIX 43 H13 2 0.411749 0.108631 0.145589 11.00000 -1.20000 AFIX 0 C14 1 0.699782 0.034600 0.091161 11.00000 0.03375 0.03893 = 0.02454 0.00333 0.00683 0.00058 AFIX 43 H14 2 0.773667 0.070075 0.049758 11.00000 -1.20000 AFIX 0 C15 1 0.778320 -0.049557 0.108511 11.00000 0.02778 0.03404 = 0.02780 -0.00555 0.00580 0.00319 AFIX 43 H15 2 0.914072 -0.080186 0.081052 11.00000 -1.20000 AFIX 0 C16 1 0.625457 -0.078578 0.171203 11.00000 0.02924 0.02603 = 0.03119 -0.00503 0.00398 0.00228 AFIX 43 H16 2 0.633814 -0.133280 0.195282 11.00000 -1.20000 AFIX 0 C17 1 0.312619 -0.159680 0.328617 11.00000 0.02744 0.03060 = 0.02072 -0.00125 0.00182 0.00307 C20 1 -0.943735 0.258323 0.507104 11.00000 0.02429 0.03087 = 0.03111 -0.00694 0.00341 0.00258 AFIX 137 H20A 2 -1.040609 0.204935 0.499579 11.00000 -1.50000 H20B 2 -1.074136 0.304270 0.511810 11.00000 -1.50000 H20C 2 -0.828032 0.255767 0.558574 11.00000 -1.50000 AFIX 0 N11 3 0.004723 -0.044010 0.365008 11.00000 0.02435 0.02362 = 0.02329 -0.00118 0.00237 0.00119 N12 3 0.454455 -0.013990 0.193909 11.00000 0.02343 0.02577 = 0.02187 -0.00270 0.00384 0.00224 N18 3 0.392497 -0.226882 0.338700 11.00000 0.04270 0.03055 = 0.02863 -0.00072 0.00057 0.00994 O8 4 0.121992 0.050981 0.268859 11.00000 0.02081 0.02188 = 0.02300 -0.00001 0.00360 0.00023 O19 4 -0.780729 0.272930 0.436024 11.00000 0.02507 0.02370 = 0.03678 0.00006 0.00440 0.00465 HKLF 4 REM 2009src0462 in P2(1)/n REM R1 = 0.0617 for 2147 Fo > 4sig(Fo) and 0.0895 for all 2865 data REM 182 parameters refined using 0 restraints END WGHT 0.0201 1.5771 REM Highest difference peak 0.243, deepest hole -0.242, 1-sigma level 0.059 Q1 1 0.1636 -0.0707 0.2607 11.00000 0.05 0.24 Q2 1 -0.5389 0.2987 0.2923 11.00000 0.05 0.22 Q3 1 0.3406 0.1004 0.1609 11.00000 0.05 0.22 Q4 1 -0.3382 0.0740 0.3815 11.00000 0.05 0.21 Q5 1 -0.1579 0.0642 0.3373 11.00000 0.05 0.21 Q6 1 -0.2787 0.1182 0.3367 11.00000 0.05 0.21 Q7 1 0.1940 0.0016 0.1195 11.00000 0.05 0.20 Q8 1 0.4791 0.2038 0.1749 11.00000 0.05 0.20 Q9 1 -0.9614 0.1805 0.5805 11.00000 0.05 0.20 Q10 1 0.0593 -0.0408 0.4126 11.00000 0.05 0.19