TITL 2009src1152 in P-1 CELL 0.71073 8.3907 8.7207 15.3024 87.410 75.837 62.831 ZERR 2.00 0.0005 0.0004 0.0009 0.004 0.003 0.003 LATT 1 SFAC C H N O UNIT 44 36 8 8 MERG 2 OMIT -3.00 50.00 SHEL 7 0.84 DFIX 1.00 N1 H1N FMAP 2 PLAN 20 SIZE 0.01 0.10 0.14 ACTA 50.00 BOND $H CONF L.S. 20 TEMP -153.00 WGHT 0.038200 4.292400 EXTI 0.010070 FVAR 0.74652 MOLE 1 C1 1 -0.031604 0.678673 0.095643 11.00000 0.03246 0.02104 = 0.01462 0.00607 -0.00903 -0.01551 C2 1 0.302044 0.531291 0.078751 11.00000 0.02830 0.02532 = 0.02324 0.00364 -0.00302 -0.01503 C3 1 0.220510 0.833264 0.116026 11.00000 0.02842 0.01870 = 0.01666 0.00038 -0.00868 -0.01076 C4 1 0.029476 0.914724 0.133203 11.00000 0.03030 0.02040 = 0.02197 0.00299 -0.00808 -0.01504 C5 1 -0.062958 1.094585 0.133924 11.00000 0.02693 0.02309 = 0.02980 -0.00019 -0.00643 -0.00959 AFIX 43 H5 2 -0.194258 1.152545 0.146660 11.00000 -1.20000 AFIX 0 C6 1 0.033054 1.188032 0.116556 11.00000 0.03511 0.02231 = 0.03565 0.01080 -0.01473 -0.01490 AFIX 43 H6 2 -0.032373 1.310663 0.120107 11.00000 -1.20000 AFIX 0 C7 1 0.225181 1.106251 0.093754 11.00000 0.03547 0.02963 = 0.02865 0.00935 -0.01337 -0.02150 AFIX 43 H7 2 0.291843 1.171342 0.079064 11.00000 -1.20000 AFIX 0 C8 1 0.317901 0.927425 0.092857 11.00000 0.02922 0.02457 = 0.02652 0.00229 -0.00896 -0.01504 AFIX 43 H8 2 0.449389 0.869207 0.076186 11.00000 -1.20000 AFIX 0 C9 1 -0.241952 0.880904 0.222537 11.00000 0.02617 0.02099 = 0.02318 -0.00315 -0.00424 -0.01428 C10 1 -0.410729 0.995585 0.207032 11.00000 0.02873 0.02889 = 0.02453 0.00413 -0.01117 -0.01181 AFIX 43 H10 2 -0.417593 1.039986 0.149480 11.00000 -1.20000 AFIX 0 C11 1 -0.569943 1.044944 0.276669 11.00000 0.02574 0.03007 = 0.03254 0.00035 -0.00792 -0.01017 AFIX 43 H11 2 -0.686519 1.124699 0.267013 11.00000 -1.20000 AFIX 0 C12 1 -0.559626 0.978004 0.360782 11.00000 0.02736 0.03630 = 0.02947 -0.00516 0.00410 -0.01860 AFIX 43 H12 2 -0.669045 1.010909 0.408106 11.00000 -1.20000 AFIX 0 C13 1 -0.389501 0.863538 0.375041 11.00000 0.03044 0.03521 = 0.02903 0.00258 -0.00338 -0.01304 AFIX 43 H13 2 -0.382144 0.818100 0.432345 11.00000 -1.20000 AFIX 0 C14 1 -0.231470 0.815429 0.306776 11.00000 0.02142 0.02626 = 0.03331 0.00846 -0.00646 -0.00853 AFIX 43 H14 2 -0.114779 0.737400 0.316949 11.00000 -1.20000 AFIX 0 C15 1 0.467953 0.588014 0.168738 11.00000 0.02693 0.02668 = 0.02723 0.00254 -0.00805 -0.01428 AFIX 23 H15A 2 0.487020 0.685618 0.185504 11.00000 -1.20000 H15B 2 0.583509 0.504796 0.126320 11.00000 -1.20000 AFIX 0 C16 1 0.426268 0.499273 0.253660 11.00000 0.02636 0.02303 = 0.02879 -0.00151 -0.00765 -0.00874 C17 1 0.559831 0.344151 0.370133 11.00000 0.04189 0.03467 = 0.02422 0.01061 -0.01305 -0.02430 AFIX 23 H17A 2 0.566990 0.230007 0.358852 11.00000 -1.20000 H17B 2 0.439696 0.416672 0.413149 11.00000 -1.20000 AFIX 0 C18 1 0.715100 0.323077 0.408210 11.00000 0.02643 0.02217 = 0.03089 0.00536 -0.00901 -0.00939 C19 1 0.841503 0.381991 0.372818 11.00000 0.03828 0.02583 = 0.03566 0.00418 -0.01316 -0.01611 AFIX 43 H19 2 0.836033 0.438557 0.318292 11.00000 -1.20000 AFIX 0 C20 1 0.976114 0.360251 0.415238 11.00000 0.02995 0.03426 = 0.03243 0.00217 -0.00491 -0.01628 AFIX 43 H20 2 1.064983 0.399719 0.390458 11.00000 -1.20000 AFIX 0 C21 1 0.978683 0.277953 0.496358 11.00000 0.03505 0.03442 = 0.02834 -0.00706 -0.01029 -0.01217 AFIX 43 H21 2 1.067552 0.261975 0.528828 11.00000 -1.20000 AFIX 0 C22 1 0.848336 0.221646 0.526861 11.00000 0.03868 0.03335 = 0.03387 0.00426 -0.01731 -0.00938 AFIX 43 H22 2 0.852953 0.162332 0.580534 11.00000 -1.20000 AFIX 0 N1 3 0.146142 0.590194 0.044031 11.00000 0.02294 0.02128 = 0.02579 0.00166 -0.00702 -0.01019 N2 3 0.318088 0.651582 0.124611 11.00000 0.02263 0.01940 = 0.02846 0.00258 -0.00700 -0.01126 N3 3 -0.071888 0.817271 0.151479 11.00000 0.02320 0.01861 = 0.02712 -0.00171 -0.00556 -0.00878 N4 3 0.715785 0.243569 0.487163 11.00000 0.04383 0.03316 = 0.02997 0.00970 -0.01456 -0.02273 O1 4 -0.152262 0.637853 0.092586 11.00000 0.02900 0.02531 = 0.02693 -0.00110 -0.00534 -0.01648 O2 4 0.418493 0.378738 0.067000 11.00000 0.02595 0.01891 = 0.03829 -0.00261 -0.00442 -0.00867 O3 4 0.280982 0.498714 0.286894 11.00000 0.03179 0.04699 = 0.03007 0.01058 -0.00916 -0.02274 O4 4 0.575540 0.426366 0.285957 11.00000 0.03118 0.03537 = 0.02426 0.00947 -0.01161 -0.01609 H1N 2 0.151745 0.494769 0.007838 11.00000 0.03315 HKLF 4 REM 2009src1152 in P-1 REM R1 = 0.1043 for 2186 Fo > 4sig(Fo) and 0.1629 for all 3379 data REM 276 parameters refined using 1 restraints END WGHT 0.0380 4.3002 REM Highest difference peak 0.356, deepest hole -0.386, 1-sigma level 0.089 Q1 1 -0.7616 1.1106 0.3017 11.00000 0.05 0.36 Q2 1 -0.1493 0.9770 0.2929 11.00000 0.05 0.35 Q3 1 0.6518 0.4978 0.2854 11.00000 0.05 0.34 Q4 1 -0.0289 0.8156 0.2984 11.00000 0.05 0.34 Q5 1 -0.0997 0.8093 0.3080 11.00000 0.05 0.34 Q6 1 0.1247 0.5187 0.2967 11.00000 0.05 0.34 Q7 1 -0.2634 1.0920 0.1362 11.00000 0.05 0.33 Q8 1 0.5972 0.3719 0.0664 11.00000 0.05 0.33 Q9 1 0.1323 0.9160 0.1507 11.00000 0.05 0.33 Q10 1 -0.1373 0.8754 0.3513 11.00000 0.05 0.32 Q11 1 0.1086 0.8584 0.0921 11.00000 0.05 0.32 Q12 1 0.4470 1.1025 0.0964 11.00000 0.05 0.31 Q13 1 -0.3174 1.0995 0.1269 11.00000 0.05 0.31 Q14 1 0.5217 0.6397 0.1903 11.00000 0.05 0.31 Q15 1 0.6108 0.4127 0.3609 11.00000 0.05 0.30 Q16 1 0.6092 0.2285 0.4864 11.00000 0.05 0.30 Q17 1 -0.2606 0.7141 0.4965 11.00000 0.05 0.30 Q18 1 0.9134 0.4182 0.2883 11.00000 0.05 0.29 Q19 1 -0.2997 0.9992 0.2144 11.00000 0.05 0.29 Q20 1 0.5522 0.6480 0.1244 11.00000 0.05 0.29