TITL 2007src0325 in P2(1)/n CELL 0.71073 11.0751 4.9441 22.8470 90.000 97.556 90.000 ZERR 4.00 0.0002 0.0001 0.0005 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 52 48 8 16 MERG 2 OMIT -3.00 55.00 OMIT -1 1 4 OMIT 2 0 0 FMAP 2 PLAN 20 SIZE 0.01 0.03 0.45 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.054200 0.573900 FVAR 0.93400 C1 1 1.008260 1.046170 0.282920 11.00000 0.01994 0.02057 = 0.01822 0.00134 0.00222 -0.00124 C2 1 0.977534 1.257757 0.324359 11.00000 0.02222 0.01925 = 0.01808 0.00017 0.00329 -0.00067 C3 1 1.062094 1.324462 0.373762 11.00000 0.02466 0.02328 = 0.01971 0.00082 0.00142 0.00156 C4 1 1.033620 1.520756 0.413539 11.00000 0.03583 0.02892 = 0.02203 -0.00522 0.00180 -0.00024 AFIX 43 H4 2 1.090311 1.564386 0.447114 11.00000 -1.20000 AFIX 0 C5 1 0.922643 1.651466 0.403910 11.00000 0.04040 0.02948 = 0.02977 -0.00722 0.01301 0.00306 AFIX 43 H5 2 0.903550 1.785715 0.430992 11.00000 -1.20000 AFIX 0 C6 1 0.838120 1.589138 0.354952 11.00000 0.02725 0.03058 = 0.03576 -0.00299 0.01016 0.00605 AFIX 43 H6 2 0.762135 1.680803 0.348624 11.00000 -1.20000 AFIX 0 C7 1 0.865867 1.392887 0.315730 11.00000 0.02239 0.02571 = 0.02669 -0.00008 0.00342 0.00120 AFIX 43 H7 2 0.808258 1.349406 0.282493 11.00000 -1.20000 AFIX 0 O1 4 0.924648 0.993612 0.238702 11.00000 0.02072 0.02649 = 0.02142 -0.00657 -0.00044 0.00019 AFIX 147 H1 2 0.949617 0.871917 0.217616 11.00000 -1.50000 AFIX 0 O2 4 1.108687 0.930378 0.289908 11.00000 0.02207 0.03000 = 0.02442 -0.00523 -0.00172 0.00676 O3 4 1.172856 1.202276 0.383944 11.00000 0.02872 0.03458 = 0.02461 -0.00822 -0.00596 0.00890 AFIX 147 H3 2 1.178834 1.086890 0.357491 11.00000 -1.50000 AFIX 0 H2N 2 0.756638 0.396664 -0.035127 11.00000 0.03121 H1N 2 0.817737 0.622725 0.009341 11.00000 0.03038 MOLE 2 C8 1 0.862498 0.251032 0.032408 11.00000 0.02646 0.01940 = 0.01859 -0.00192 0.00585 -0.00563 C9 1 0.945530 0.330507 0.086988 11.00000 0.02511 0.01731 = 0.01808 0.00137 0.00426 -0.00490 C10 1 0.918855 0.544632 0.122472 11.00000 0.02453 0.01845 = 0.01876 0.00067 0.00271 -0.00390 AFIX 43 H10 2 0.847201 0.647558 0.111032 11.00000 -1.20000 AFIX 0 C11 1 1.093163 0.470286 0.187705 11.00000 0.02250 0.02410 = 0.02090 -0.00071 0.00145 -0.00505 AFIX 43 H11 2 1.145200 0.520539 0.222414 11.00000 -1.20000 AFIX 0 C12 1 1.126305 0.253025 0.154770 11.00000 0.02203 0.02444 = 0.02751 0.00075 0.00421 -0.00292 AFIX 43 H12 2 1.199331 0.155750 0.166802 11.00000 -1.20000 AFIX 0 C13 1 1.050554 0.180996 0.103934 11.00000 0.02705 0.01903 = 0.02153 -0.00119 0.00735 -0.00381 AFIX 43 H13 2 1.070248 0.031111 0.080954 11.00000 -1.20000 AFIX 0 N1 3 0.990873 0.611658 0.172507 11.00000 0.02488 0.02134 = 0.01874 -0.00113 0.00237 -0.00388 N2 3 0.802594 0.448663 0.001285 11.00000 0.03752 0.01882 = 0.02236 -0.00024 -0.00506 -0.00472 O4 4 0.851713 0.009837 0.018441 11.00000 0.03824 0.01776 = 0.02544 -0.00391 0.00087 -0.00475 HKLF 4 REM 2007src0325 in P2(1)/n REM R1 = 0.0461 for 2214 Fo > 4sig(Fo) and 0.0652 for all 2853 data REM 182 parameters refined using 0 restraints END WGHT 0.0488 0.6440 REM Highest difference peak 0.277, deepest hole -0.338, 1-sigma level 0.054 Q1 1 0.9661 0.7724 0.2003 11.00000 0.05 0.28 Q2 1 0.8988 0.3111 0.0635 11.00000 0.05 0.26 Q3 1 1.0228 1.3369 0.3406 11.00000 0.05 0.21 Q4 1 1.0037 1.2072 0.3008 11.00000 0.05 0.20 Q5 1 0.9457 0.4720 0.0966 11.00000 0.05 0.18 Q6 1 1.1533 0.9980 0.3402 11.00000 0.05 0.17 Q7 1 1.1628 -0.1222 0.0710 11.00000 0.05 0.17 Q8 1 1.1235 0.4135 0.1611 11.00000 0.05 0.16 Q9 1 1.1203 0.6040 0.2294 11.00000 0.05 0.16 Q10 1 0.7500 0.0866 -0.0579 11.00000 0.05 0.15 Q11 1 0.9970 0.8570 0.1769 11.00000 0.05 0.15 Q12 1 1.2479 0.5649 0.2577 11.00000 0.05 0.15 Q13 1 1.2746 1.3781 0.3915 11.00000 0.05 0.15 Q14 1 1.0592 0.4534 0.0588 11.00000 0.05 0.15 Q15 1 0.6773 0.6449 0.0556 11.00000 0.05 0.14 Q16 1 1.1537 1.7056 0.5165 11.00000 0.05 0.14 Q17 1 1.0587 0.0088 0.0588 11.00000 0.05 0.14 Q18 1 0.7264 0.6817 0.0258 11.00000 0.05 0.14 Q19 1 0.7968 1.9636 0.4382 11.00000 0.05 0.14 Q20 1 1.1718 0.7115 0.2619 11.00000 0.05 0.14