TITL 2007src1544 in P2(1)/n CELL 0.71073 8.4959 19.0544 13.9272 90.000 104.775 90.000 ZERR 4.00 0.0001 0.0002 0.0002 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N BR AG UNIT 92 120 8 4 4 MERG 2 OMIT -3.00 55.00 OMIT -1 4 2 OMIT -2 4 1 OMIT 2 2 3 OMIT 1 2 4 OMIT 2 4 3 OMIT 0 4 5 OMIT -2 4 3 OMIT 2 4 1 OMIT 0 2 5 FMAP 2 PLAN 20 SIZE 0.10 0.20 0.40 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.145100 30.817900 EXTI 0.006457 FVAR 0.40194 C1 1 0.363042 0.104022 0.227176 11.00000 0.00882 0.01281 = 0.00987 -0.00033 0.00216 -0.00237 C2 1 0.475488 -0.001857 0.337854 11.00000 0.01510 0.01151 = 0.01707 0.00575 0.00578 0.00462 AFIX 23 H2A 2 0.404580 -0.043174 0.316418 11.00000 -1.20000 H2B 2 0.515346 -0.003503 0.411100 11.00000 -1.20000 AFIX 0 C3 1 0.620556 -0.005734 0.291955 11.00000 0.01320 0.01599 = 0.01886 0.00244 0.00617 0.00706 AFIX 23 H3A 2 0.703685 -0.037607 0.332219 11.00000 -1.20000 H3B 2 0.669936 0.041462 0.293710 11.00000 -1.20000 AFIX 0 C4 1 0.572219 -0.032007 0.184587 11.00000 0.02590 0.01175 = 0.02526 -0.00320 0.01140 0.00588 AFIX 23 H4A 2 0.656876 -0.018456 0.150686 11.00000 -1.20000 H4B 2 0.564693 -0.083859 0.184084 11.00000 -1.20000 AFIX 0 C5 1 0.409401 -0.001106 0.129114 11.00000 0.02443 0.01324 = 0.01500 -0.00368 0.00396 0.00023 AFIX 23 H5A 2 0.392931 -0.009683 0.057119 11.00000 -1.20000 H5B 2 0.321181 -0.025448 0.150546 11.00000 -1.20000 AFIX 0 C6 1 0.297761 0.087819 0.381995 11.00000 0.01213 0.00984 = 0.00947 0.00459 0.00573 0.00281 C7 1 0.137552 0.064943 0.372788 11.00000 0.01330 0.01472 = 0.02066 0.00495 0.00839 0.00436 C8 1 0.049689 0.021390 0.285645 11.00000 0.01537 0.02834 = 0.02335 -0.00205 0.00570 -0.00665 AFIX 137 H8A 2 -0.054961 0.005896 0.295663 11.00000 -1.50000 H8B 2 0.115886 -0.019682 0.279539 11.00000 -1.50000 H8C 2 0.030826 0.049545 0.224885 11.00000 -1.50000 AFIX 0 C9 1 0.060938 0.085779 0.445911 11.00000 0.01464 0.02531 = 0.02118 0.00971 0.01111 0.00649 AFIX 43 H9 2 -0.047088 0.070354 0.441243 11.00000 -1.20000 AFIX 0 C10 1 0.137575 0.128305 0.525197 11.00000 0.03149 0.01626 = 0.02092 0.00812 0.01602 0.01173 C11 1 0.050400 0.150520 0.601628 11.00000 0.03991 0.02846 = 0.02806 0.00756 0.02389 0.01175 AFIX 137 H11A 2 -0.048295 0.122222 0.594238 11.00000 -1.50000 H11B 2 0.020702 0.200208 0.592192 11.00000 -1.50000 H11C 2 0.122002 0.143602 0.668248 11.00000 -1.50000 AFIX 0 C12 1 0.298217 0.149521 0.532672 11.00000 0.02614 0.01310 = 0.01378 0.00219 0.00759 0.00179 AFIX 43 H12 2 0.351927 0.178491 0.586615 11.00000 -1.20000 AFIX 0 C13 1 0.381548 0.128941 0.462279 11.00000 0.01692 0.01149 = 0.01557 0.00182 0.00590 0.00042 C14 1 0.555694 0.150790 0.473144 11.00000 0.02047 0.02484 = 0.01956 -0.00460 0.00556 -0.01034 AFIX 137 H14A 2 0.580836 0.191566 0.517294 11.00000 -1.50000 H14B 2 0.571142 0.163094 0.407835 11.00000 -1.50000 H14C 2 0.628351 0.111918 0.501368 11.00000 -1.50000 AFIX 0 C15 1 0.384499 0.121795 0.060316 11.00000 0.01442 0.01247 = 0.00659 -0.00293 0.00354 0.00001 C16 1 0.527539 0.149276 0.041259 11.00000 0.02114 0.01307 = 0.01050 -0.00492 0.00822 -0.00363 C17 1 0.693576 0.132948 0.105115 11.00000 0.01667 0.02081 = 0.01843 -0.00387 0.00536 -0.00584 AFIX 137 H17A 2 0.732345 0.088853 0.083059 11.00000 -1.50000 H17B 2 0.688645 0.128312 0.174366 11.00000 -1.50000 H17C 2 0.768513 0.170983 0.099751 11.00000 -1.50000 AFIX 0 C18 1 0.508632 0.193565 -0.041027 11.00000 0.02619 0.01391 = 0.01212 -0.00301 0.00743 -0.00385 AFIX 43 H18 2 0.602739 0.213548 -0.055095 11.00000 -1.20000 AFIX 0 C19 1 0.357070 0.209226 -0.102674 11.00000 0.03563 0.01181 = 0.01157 -0.00113 0.00946 0.00381 C20 1 0.341750 0.258124 -0.190445 11.00000 0.04786 0.02185 = 0.01783 0.00599 0.00896 -0.00094 AFIX 137 H20A 2 0.226915 0.262414 -0.226443 11.00000 -1.50000 H20B 2 0.403819 0.239103 -0.234953 11.00000 -1.50000 H20C 2 0.384613 0.304466 -0.166678 11.00000 -1.50000 AFIX 0 C21 1 0.219329 0.178119 -0.084082 11.00000 0.02165 0.01812 = 0.01295 -0.00214 0.00263 0.00777 AFIX 43 H21 2 0.115725 0.186981 -0.127972 11.00000 -1.20000 AFIX 0 C22 1 0.230116 0.134714 -0.003295 11.00000 0.01984 0.01537 = 0.01512 -0.00109 0.00511 0.00210 C23 1 0.079177 0.103100 0.016209 11.00000 0.01380 0.03629 = 0.02670 0.00845 0.00125 -0.00094 AFIX 137 H23A 2 0.067400 0.119095 0.080892 11.00000 -1.50000 H23B 2 0.087795 0.051810 0.016354 11.00000 -1.50000 H23C 2 -0.016086 0.117780 -0.035901 11.00000 -1.50000 AFIX 0 N1 3 0.378020 0.063668 0.308367 11.00000 0.01313 0.00670 = 0.01074 0.00341 0.00538 0.00236 N2 3 0.397785 0.075853 0.146248 11.00000 0.01568 0.01045 = 0.00808 0.00104 0.00429 0.00009 BR1 4 0.241461 0.329687 0.259202 11.00000 0.05599 0.03545 = 0.04764 0.00138 0.01480 0.00708 AG1 5 0.298894 0.209761 0.234763 11.00000 0.01538 0.01059 = 0.01165 0.00138 0.00491 0.00313 HKLF 4 REM 2007src1544 in P2(1)/n REM R1 = 0.0749 for 4469 Fo > 4sig(Fo) and 0.0807 for all 4970 data REM 251 parameters refined using 0 restraints END WGHT 0.1470 30.3749 REM Highest difference peak 4.107, deepest hole -4.323, 1-sigma level 0.285 Q1 1 0.2811 0.3749 0.2220 11.00000 0.05 1.75 Q2 1 0.3489 0.3316 0.2132 11.00000 0.05 1.64 Q3 1 0.2492 0.2697 0.2580 11.00000 0.05 1.47 Q4 1 0.2777 0.2862 0.2258 11.00000 0.05 1.43 Q5 1 0.1658 0.3748 0.2454 11.00000 0.05 1.40 Q6 1 0.2129 0.3867 0.2622 11.00000 0.05 1.31 Q7 1 0.1380 0.3468 0.2764 11.00000 0.05 1.24 Q8 1 0.1460 0.3640 0.2284 11.00000 0.05 1.22 Q9 1 0.2035 0.3531 0.3238 11.00000 0.05 1.15 Q10 1 0.2536 0.0879 0.2586 11.00000 0.05 1.10 Q11 1 0.2540 0.3312 0.1780 11.00000 0.05 1.06 Q12 1 0.2848 0.1933 -0.0860 11.00000 0.05 0.87 Q13 1 0.2239 0.2964 0.3194 11.00000 0.05 0.87 Q14 1 0.1334 0.2939 0.2340 11.00000 0.05 0.83 Q15 1 0.5963 0.2887 -0.2013 11.00000 0.05 0.80 Q16 1 0.1825 0.2937 0.3028 11.00000 0.05 0.78 Q17 1 0.3764 0.0882 0.2780 11.00000 0.05 0.77 Q18 1 0.3810 0.3196 0.2769 11.00000 0.05 0.76 Q19 1 0.3551 0.0772 0.3531 11.00000 0.05 0.75 Q20 1 0.4339 0.2106 -0.0606 11.00000 0.05 0.69