TITL 2007src0354 in P2(1)/c CELL 0.71073 18.5797 10.6257 8.3867 90.000 98.718 90.000 ZERR 4.00 0.0005 0.0003 0.0001 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N F P UNIT 56 60 4 36 4 MERG 2 OMIT -3.00 55.00 OMIT 0 2 0 OMIT -3 2 2 OMIT -1 0 2 FMAP 2 PLAN 20 SIZE 0.10 0.20 0.50 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.050900 0.689900 FVAR 0.69493 MOLE 1 C1 1 0.072713 -0.133599 0.871135 11.00000 0.01833 0.02328 = 0.05232 0.00279 0.00367 -0.00019 C2 1 0.116279 -0.051391 0.773367 11.00000 0.01763 0.02331 = 0.02408 -0.00236 0.00083 0.00091 AFIX 13 H2 2 0.122546 -0.094796 0.670568 11.00000 -1.20000 AFIX 0 C3 1 0.082559 0.078947 0.736923 11.00000 0.02198 0.02552 = 0.03489 0.00478 -0.00090 0.00231 AFIX 23 H3A 2 0.094864 0.112346 0.634201 11.00000 -1.20000 H3B 2 0.028921 0.075527 0.729850 11.00000 -1.20000 AFIX 0 C4 1 0.116242 0.160288 0.879464 11.00000 0.02496 0.01983 = 0.04571 -0.00281 0.00298 0.00420 AFIX 23 H4A 2 0.116559 0.250134 0.848329 11.00000 -1.20000 H4B 2 0.088984 0.151149 0.971493 11.00000 -1.20000 AFIX 0 C5 1 0.193451 0.110187 0.922367 11.00000 0.02370 0.01675 = 0.02708 -0.00378 0.00194 0.00014 AFIX 23 H5A 2 0.227600 0.157909 0.865374 11.00000 -1.20000 H5B 2 0.210136 0.115615 1.040007 11.00000 -1.20000 AFIX 0 C6 1 0.241842 -0.102980 0.887191 11.00000 0.02006 0.01563 = 0.01951 0.00228 0.00747 -0.00092 AFIX 43 H6 2 0.233501 -0.184154 0.840568 11.00000 -1.20000 AFIX 0 C7 1 0.312046 -0.076773 0.973233 11.00000 0.02035 0.01919 = 0.01850 0.00105 0.00413 -0.00076 AFIX 43 H7 2 0.322304 0.002319 1.024480 11.00000 -1.20000 AFIX 0 C8 1 0.363990 -0.166412 0.980871 11.00000 0.02077 0.01935 = 0.01899 0.00126 0.00499 -0.00187 AFIX 43 H8 2 0.350419 -0.243379 0.926930 11.00000 -1.20000 AFIX 0 C9 1 0.438575 -0.157281 1.063164 11.00000 0.01920 0.01989 = 0.01891 0.00357 0.00480 -0.00067 C10 1 0.464203 -0.054698 1.161729 11.00000 0.02489 0.02146 = 0.02153 0.00260 0.00443 0.00074 AFIX 43 H10 2 0.432060 0.011730 1.179107 11.00000 -1.20000 AFIX 0 C11 1 0.536437 -0.050774 1.233404 11.00000 0.02639 0.02921 = 0.02199 0.00221 0.00062 -0.00629 AFIX 43 H11 2 0.553654 0.018511 1.300045 11.00000 -1.20000 AFIX 0 C12 1 0.583866 -0.147368 1.208562 11.00000 0.01906 0.03947 = 0.02395 0.00740 0.00148 -0.00292 AFIX 43 H12 2 0.633246 -0.143961 1.258610 11.00000 -1.20000 AFIX 0 C13 1 0.559514 -0.248532 1.111250 11.00000 0.02187 0.03241 = 0.02926 0.00401 0.00601 0.00675 AFIX 43 H13 2 0.592127 -0.314089 1.093353 11.00000 -1.20000 AFIX 0 C14 1 0.487007 -0.253572 1.039866 11.00000 0.02384 0.02506 = 0.02389 -0.00068 0.00451 0.00125 AFIX 43 H14 2 0.470159 -0.323604 0.974232 11.00000 -1.20000 AFIX 0 N1 3 0.188229 -0.023173 0.868030 11.00000 0.01801 0.01750 = 0.01772 0.00077 0.00368 -0.00082 F1 4 0.245635 0.097594 0.569338 11.00000 0.04526 0.02926 = 0.02854 -0.01249 0.00670 -0.00221 F2 4 0.330135 -0.016757 0.463735 11.00000 0.02510 0.03374 = 0.06128 -0.00221 0.00707 -0.00044 F3 4 0.257334 0.118042 0.306950 11.00000 0.08142 0.02226 = 0.02916 0.00634 0.00816 -0.00589 F4 4 0.241777 -0.093525 0.272747 11.00000 0.06378 0.02503 = 0.02210 -0.00631 0.01286 -0.00478 F5 4 0.158081 0.020901 0.379096 11.00000 0.02840 0.03757 = 0.06731 -0.01370 -0.01235 0.00786 F6 4 0.231977 -0.113697 0.535812 11.00000 0.04566 0.02652 = 0.02517 0.00368 0.01170 -0.00414 F7 4 0.102973 -0.246849 0.900694 11.00000 0.03268 0.02271 = 0.09740 0.01708 0.01524 0.00224 F8 4 0.064488 -0.083836 1.013287 11.00000 0.03811 0.04986 = 0.04634 0.00790 0.02297 -0.00232 F9 4 0.005682 -0.152784 0.790236 11.00000 0.02107 0.03988 = 0.08444 0.00230 -0.00281 -0.00980 P1 5 0.244014 0.002357 0.420662 11.00000 0.02667 0.01736 = 0.01759 -0.00108 0.00307 0.00077 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2007src0354 in P2(1)/c REM R1 = 0.0395 for 3029 Fo > 4sig(Fo) and 0.0530 for all 3737 data REM 226 parameters refined using 0 restraints END WGHT 0.0502 0.7023 REM Highest difference peak 0.328, deepest hole -0.442, 1-sigma level 0.064 Q1 1 0.0186 -0.1586 0.6902 11.00000 0.05 0.33 Q2 1 0.0977 0.0131 0.7486 11.00000 0.05 0.26 Q3 1 0.1535 0.1411 0.9112 11.00000 0.05 0.26 Q4 1 0.1442 -0.0435 0.8081 11.00000 0.05 0.25 Q5 1 0.0965 -0.0892 0.8405 11.00000 0.05 0.25 Q6 1 0.1187 -0.0624 0.7301 11.00000 0.05 0.23 Q7 1 0.1074 0.1256 0.7979 11.00000 0.05 0.23 Q8 1 0.2803 -0.0897 0.9389 11.00000 0.05 0.22 Q9 1 0.3099 -0.0052 0.3790 11.00000 0.05 0.22 Q10 1 0.2985 0.0572 1.0879 11.00000 0.05 0.22 Q11 1 0.4134 0.0330 1.2116 11.00000 0.05 0.21 Q12 1 0.0221 0.0659 0.6639 11.00000 0.05 0.21 Q13 1 0.4975 -0.0610 1.2165 11.00000 0.05 0.19 Q14 1 0.3398 -0.1070 0.9395 11.00000 0.05 0.19 Q15 1 0.1829 0.0066 0.8827 11.00000 0.05 0.18 Q16 1 0.5168 -0.2573 1.1053 11.00000 0.05 0.18 Q17 1 0.1921 -0.0679 0.9117 11.00000 0.05 0.18 Q18 1 0.4053 0.0015 1.3033 11.00000 0.05 0.18 Q19 1 0.0425 -0.0961 0.9197 11.00000 0.05 0.18 Q20 1 0.3201 -0.0361 0.9824 11.00000 0.05 0.18