TITL 2009src0584p21c in P2(1)/c CELL 0.71073 19.9190 4.7488 12.3797 90.000 95.736 90.000 ZERR 4.00 0.0015 0.0004 0.0011 0.000 0.005 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 48 64 8 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 0.89 0.02 N10 H10 FMAP 2 PLAN 10 SIZE 0.02 0.20 0.35 ACTA EQIV_$1 -x, -y+2, -z+1 HTAB O2 O1_$1 BOND $H L.S. 4 TEMP -153.00 WGHT 0.013200 2.574000 FVAR 0.67172 MOLE 1 C3 1 -0.058600 0.706716 0.436793 11.00000 0.02539 0.02028 = 0.02302 0.00582 0.00460 0.00416 C4 1 -0.101876 0.494229 0.379168 11.00000 0.02217 0.02062 = 0.02428 0.00145 0.00198 0.00168 C5 1 -0.077469 0.345577 0.294015 11.00000 0.02460 0.02433 = 0.02605 0.00188 0.00731 0.00166 AFIX 43 H5 2 -0.033093 0.381902 0.275708 11.00000 -1.20000 AFIX 0 C6 1 -0.116602 0.146961 0.235985 11.00000 0.02687 0.02419 = 0.02699 -0.00031 0.00709 -0.00070 AFIX 43 H6 2 -0.099329 0.048173 0.178033 11.00000 -1.20000 AFIX 0 C7 1 -0.181728 0.091833 0.262842 11.00000 0.02877 0.02153 = 0.02223 0.00276 0.00053 -0.00199 C8 1 -0.207318 0.237936 0.347349 11.00000 0.02596 0.02983 = 0.02855 0.00198 0.00454 -0.00321 AFIX 43 H8 2 -0.251805 0.202126 0.365244 11.00000 -1.20000 AFIX 0 C9 1 -0.167166 0.435907 0.404943 11.00000 0.02508 0.02610 = 0.02526 0.00107 0.00589 0.00210 AFIX 43 H9 2 -0.184351 0.534019 0.463134 11.00000 -1.20000 AFIX 0 C12 1 -0.314506 -0.371288 0.172085 11.00000 0.03209 0.03655 = 0.03543 0.00031 -0.00110 -0.00496 C13 1 -0.289428 -0.507178 0.073822 11.00000 0.04324 0.03604 = 0.03645 -0.00609 -0.00008 -0.00687 AFIX 137 H13A 2 -0.286369 -0.365135 0.017097 11.00000 -1.50000 H13B 2 -0.320851 -0.655762 0.046693 11.00000 -1.50000 H13C 2 -0.244742 -0.589080 0.093720 11.00000 -1.50000 AFIX 0 C14 1 -0.382171 -0.461808 0.204523 11.00000 0.03839 0.05372 = 0.05082 -0.00965 0.00844 -0.01809 AFIX 13 H14 2 -0.382765 -0.672371 0.204772 11.00000 -1.50000 AFIX 0 C15 1 -0.395416 -0.364678 0.317524 11.00000 0.04874 0.07478 = 0.06414 -0.01757 0.02221 -0.02434 AFIX 137 H15A 2 -0.438883 -0.439277 0.335135 11.00000 -1.50000 H15B 2 -0.396492 -0.158441 0.319589 11.00000 -1.50000 H15C 2 -0.359408 -0.433729 0.370662 11.00000 -1.50000 AFIX 0 C16 1 -0.438404 -0.364049 0.119414 11.00000 0.03555 0.10690 = 0.07888 -0.01491 -0.00154 -0.01771 AFIX 137 H16A 2 -0.439739 -0.157788 0.117831 11.00000 -1.50000 H16B 2 -0.481830 -0.436616 0.138085 11.00000 -1.50000 H16C 2 -0.429633 -0.435174 0.047851 11.00000 -1.50000 AFIX 0 N10 3 -0.220204 -0.105030 0.199856 11.00000 0.02814 0.03126 = 0.02884 -0.00463 0.00508 -0.00385 N11 3 -0.282183 -0.181338 0.230305 11.00000 0.02846 0.03226 = 0.03644 -0.00128 0.00346 -0.00509 O1 4 -0.001147 0.756814 0.412612 11.00000 0.02296 0.02462 = 0.02807 -0.00135 0.00590 -0.00089 O2 4 -0.085020 0.840237 0.516702 11.00000 0.02767 0.02474 = 0.03020 -0.00488 0.00725 -0.00350 AFIX 147 H2 2 -0.058196 0.965628 0.542141 11.00000 0.05096 AFIX 0 H10 2 -0.197287 -0.207155 0.154349 11.00000 0.04086 HKLF 4 REM 2009src0584p21c in P2(1)/c REM R1 = 0.0875 for 1784 Fo > 4sig(Fo) and 0.1331 for all 2648 data REM 154 parameters refined using 1 restraints END WGHT 0.0133 2.5733 REM Highest difference peak 0.279, deepest hole -0.255, 1-sigma level 0.063 Q1 1 -0.2751 0.2212 0.3199 11.00000 0.05 0.28 Q2 1 -0.3970 -0.7840 0.0987 11.00000 0.05 0.24 Q3 1 -0.4897 -0.3911 0.1749 11.00000 0.05 0.24 Q4 1 -0.1849 0.2923 0.3873 11.00000 0.05 0.24 Q5 1 -0.4214 -0.2035 0.2797 11.00000 0.05 0.23 Q6 1 0.0339 0.7403 0.4036 11.00000 0.05 0.23 Q7 1 -0.4201 -0.6617 0.2187 11.00000 0.05 0.22 Q8 1 -0.3007 0.0017 0.2628 11.00000 0.05 0.22 Q9 1 -0.0907 0.6133 0.3886 11.00000 0.05 0.22 Q10 1 -0.0392 0.4318 0.2378 11.00000 0.05 0.22