TITL 2009src1065 in P-1 CELL 0.71073 7.9832 8.8773 12.1929 95.866 107.215 114.500 ZERR 2.00 0.0006 0.0007 0.0010 0.003 0.004 0.004 LATT 1 SFAC C H N O F UNIT 24 36 6 6 6 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 sadi c12 f11 c12 f12 c12 f13 c212 f211 c212 f212 c212 f213 sadi c11 c12 c11 c212 SIMU 0.01 C12 > F213 eadp c12 c212 eqiv $1 -x, -y, -z+1 HTAB n2 o11 htab n3 o12 htab n3 o12_$1 FMAP 2 PLAN 5 SIZE 0.05 0.08 0.12 ACTA BOND $H L.S. 45 TEMP -153.00 WGHT 0.000100 0.896500 FVAR 0.89855 0.44076 MOLE 1 C1 1 0.424411 0.248185 0.532235 11.00000 0.03397 0.02672 = 0.03247 0.00869 0.01414 0.01427 C2 1 0.669093 0.379266 0.459907 11.00000 0.03780 0.04230 = 0.04533 0.01601 0.02300 0.01770 AFIX 23 H2A 2 0.711670 0.498180 0.452230 11.00000 -1.20000 H2B 2 0.703194 0.317835 0.404764 11.00000 -1.20000 AFIX 0 C3 1 0.765480 0.376890 0.589134 11.00000 0.03028 0.03249 = 0.04609 0.01267 0.02004 0.01433 AFIX 13 H3 2 0.854901 0.496893 0.639824 11.00000 -1.20000 AFIX 0 C4 1 0.877812 0.273501 0.603896 11.00000 0.04856 0.05299 = 0.06104 0.01794 0.02924 0.02984 AFIX 23 H4A 2 1.002810 0.335317 0.590830 11.00000 -1.20000 H4B 2 0.796841 0.161570 0.543808 11.00000 -1.20000 AFIX 0 C5 1 0.925011 0.244428 0.728349 11.00000 0.04880 0.06452 = 0.06268 0.02490 0.02215 0.03971 AFIX 23 H5A 2 0.996143 0.175101 0.736255 11.00000 -1.20000 H5B 2 1.012331 0.356031 0.788370 11.00000 -1.20000 AFIX 0 C6 1 0.734114 0.151960 0.750400 11.00000 0.05220 0.04258 = 0.05096 0.02075 0.01741 0.02680 AFIX 23 H6A 2 0.767358 0.135423 0.831662 11.00000 -1.20000 H6B 2 0.651794 0.037291 0.693527 11.00000 -1.20000 AFIX 0 C7 1 0.613884 0.250147 0.737034 11.00000 0.02947 0.03732 = 0.03383 0.01633 0.01114 0.01101 AFIX 13 H7 2 0.478755 0.171787 0.734263 11.00000 -1.20000 AFIX 0 C8 1 0.707450 0.408542 0.840513 11.00000 0.03161 0.04451 = 0.03220 0.01475 0.01149 0.01666 AFIX 23 H8A 2 0.740779 0.375179 0.915921 11.00000 -1.20000 H8B 2 0.833146 0.493468 0.837162 11.00000 -1.20000 AFIX 0 C9 1 0.578726 0.493006 0.842384 11.00000 0.04444 0.05147 = 0.03457 0.01659 0.02089 0.02414 C10 1 0.667675 0.652667 0.940236 11.00000 0.05801 0.05837 = 0.04653 0.01039 0.02604 0.02861 AFIX 137 H10A 2 0.568386 0.691780 0.936325 11.00000 -1.50000 H10B 2 0.782399 0.742334 0.930951 11.00000 -1.50000 H10C 2 0.710291 0.628088 1.017294 11.00000 -1.50000 AFIX 0 N1 3 0.591999 0.296393 0.623729 11.00000 0.02733 0.03612 = 0.03415 0.01366 0.01280 0.01333 N2 3 0.457473 0.291117 0.436635 11.00000 0.03311 0.04312 = 0.03224 0.01237 0.01059 0.00788 AFIX 43 H2 2 0.363550 0.269125 0.368002 11.00000 -1.20000 AFIX 0 N3 3 0.243106 0.164592 0.532163 11.00000 0.02592 0.03913 = 0.03140 0.01259 0.00844 0.00860 AFIX 93 H3A 2 0.226504 0.136413 0.596729 11.00000 -1.20000 H3B 2 0.139234 0.137225 0.467550 11.00000 -1.20000 AFIX 0 O1 4 0.410899 0.433460 0.769727 11.00000 0.04384 0.07951 = 0.04541 0.00861 0.01170 0.03603 MOLE 2 C11 1 -0.052461 0.136893 0.248931 11.00000 0.03541 0.02848 = 0.03130 0.00912 0.00969 0.01233 O11 4 0.113406 0.227387 0.247737 11.00000 0.03248 0.04971 = 0.04143 0.01929 0.01197 0.00964 O12 4 -0.097359 0.063839 0.324517 11.00000 0.03331 0.05809 = 0.04171 0.02764 0.01134 0.00952 PART 1 C12 1 -0.235825 0.117492 0.147863 21.00000 0.04237 0.05043 = 0.04023 0.01697 0.01174 0.01794 F11 5 -0.344056 0.171975 0.185193 21.00000 0.08037 0.13210 = 0.06088 0.00631 0.00651 0.08030 F12 5 -0.190681 0.194262 0.067223 21.00000 0.05089 0.09450 = 0.05607 0.05775 -0.00162 -0.00224 F13 5 -0.363805 -0.043486 0.093778 21.00000 0.07976 0.04943 = 0.06036 -0.01821 -0.02207 0.02174 PART 2 C212 1 -0.221711 0.118451 0.138670 -21.00000 0.04237 0.05043 = 0.04023 0.01697 0.01174 0.01794 F211 5 -0.235947 0.260035 0.144289 -21.00000 0.08069 0.07280 = 0.12038 0.00975 -0.02410 0.05354 F212 5 -0.194860 0.087677 0.038606 -21.00000 0.07069 0.12764 = 0.03640 0.01069 0.00596 0.02346 F213 5 -0.392007 -0.010317 0.119970 -21.00000 0.03134 0.11521 = 0.06792 0.06524 -0.00324 -0.01542 HKLF 4 REM 2009src1065 in P-1 REM R1 = 0.0792 for 2183 Fo > 4sig(Fo) and 0.1279 for all 3301 data REM 222 parameters refined using 124 restraints END WGHT 0.0000 1.0041 REM Highest difference peak 0.319, deepest hole -0.254, 1-sigma level 0.052 Q1 1 -0.2619 -0.0004 0.0541 11.00000 0.05 0.32 Q2 1 -0.2496 0.2395 0.2049 11.00000 0.05 0.27 Q3 1 -0.4008 0.0769 0.1710 11.00000 0.05 0.25 Q4 1 0.8124 0.3232 0.6141 11.00000 0.05 0.20 Q5 1 0.6778 0.1119 0.8283 11.00000 0.05 0.20