TITL 2009src0647 in P2(1)/n CELL 0.71073 11.3163 11.8126 33.2617 90.000 99.350 90.000 ZERR 4.00 0.0003 0.0002 0.0007 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H S BR UNIT 184 232 12 8 MERG 2 OMIT -3.00 55.00 OMIT -2 0 8 OMIT -7 0 23 OMIT 2 2 2 OMIT -8 2 26 OMIT -5 1 21 FMAP 2 PLAN 20 SIZE 0.04 0.10 0.40 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.041600 8.402499 FVAR 0.09208 C1 1 0.762050 0.332078 -0.169487 11.00000 0.01955 0.02017 = 0.02367 -0.00066 -0.00013 0.00430 C2 1 0.825786 0.421349 -0.148897 11.00000 0.01854 0.02337 = 0.01924 0.00111 0.00034 0.00389 C3 1 0.809619 0.427323 -0.107587 11.00000 0.02008 0.02156 = 0.02001 -0.00058 -0.00084 0.00692 C4 1 0.737442 0.343187 -0.097593 11.00000 0.02465 0.02250 = 0.02057 0.00036 0.00072 0.00703 C5 1 0.714221 0.350364 -0.053939 11.00000 0.02728 0.02226 = 0.02433 0.00277 0.00487 0.00305 C6 1 0.787373 0.457704 -0.040614 11.00000 0.02434 0.02228 = 0.02346 0.00148 0.00225 0.00644 C7 1 0.804710 0.509922 -0.002822 11.00000 0.02236 0.03057 = 0.01898 0.00038 0.00154 0.00718 AFIX 43 H7 2 0.770114 0.479876 0.019077 11.00000 -1.20000 AFIX 0 C8 1 0.873793 0.607008 0.002123 11.00000 0.02406 0.02804 = 0.02223 -0.00393 -0.00367 0.00934 C9 1 0.926077 0.652859 -0.029105 11.00000 0.01977 0.02917 = 0.02468 -0.00158 -0.00283 0.00211 AFIX 43 H9 2 0.971364 0.720747 -0.024776 11.00000 -1.20000 AFIX 0 C10 1 0.911994 0.599070 -0.066845 11.00000 0.02318 0.02849 = 0.02090 -0.00160 -0.00017 0.00463 AFIX 43 H10 2 0.949107 0.628074 -0.088340 11.00000 -1.20000 AFIX 0 C11 1 0.842350 0.502086 -0.072166 11.00000 0.01938 0.02405 = 0.01791 -0.00223 0.00009 0.00757 C12 1 0.770886 0.250561 -0.027145 11.00000 0.03671 0.03395 = 0.02356 0.00451 -0.00096 0.00401 AFIX 23 H12A 2 0.857170 0.247284 -0.029123 11.00000 -1.20000 H12B 2 0.764656 0.267666 0.001573 11.00000 -1.20000 AFIX 0 C13 1 0.717572 0.134463 -0.037279 11.00000 0.03693 0.02935 = 0.03499 0.00392 -0.00064 0.00115 AFIX 23 H13A 2 0.724099 0.114949 -0.065781 11.00000 -1.20000 H13B 2 0.631617 0.135147 -0.034735 11.00000 -1.20000 AFIX 0 C14 1 0.783579 0.044772 -0.008286 11.00000 0.04788 0.03928 = 0.05521 0.01374 -0.00798 0.00646 AFIX 23 H14A 2 0.767159 0.058387 0.019653 11.00000 -1.20000 H14B 2 0.870942 0.052361 -0.007760 11.00000 -1.20000 AFIX 0 C15 1 0.743886 -0.077672 -0.021676 11.00000 0.04454 0.03578 = 0.05797 0.01864 0.02003 0.01555 AFIX 23 H15A 2 0.758038 -0.089483 -0.049975 11.00000 -1.20000 H15B 2 0.795050 -0.132006 -0.004065 11.00000 -1.20000 AFIX 0 C16 1 0.616115 -0.103807 -0.019784 11.00000 0.05019 0.04733 = 0.03697 0.00832 0.00682 0.00362 AFIX 23 H16A 2 0.564097 -0.054186 -0.039104 11.00000 -1.20000 H16B 2 0.599734 -0.087334 0.007971 11.00000 -1.20000 AFIX 0 C17 1 0.585681 -0.225672 -0.030052 11.00000 0.06611 0.04082 = 0.05446 0.01102 0.00771 0.00300 AFIX 137 H17A 2 0.614416 -0.246004 -0.055351 11.00000 -1.50000 H17B 2 0.498663 -0.235896 -0.033605 11.00000 -1.50000 H17C 2 0.624164 -0.274395 -0.007881 11.00000 -1.50000 AFIX 0 C18 1 0.580384 0.366671 -0.052209 11.00000 0.02806 0.03143 = 0.02523 0.00084 0.00682 -0.00212 AFIX 23 H18A 2 0.535926 0.300113 -0.064885 11.00000 -1.20000 H18B 2 0.569397 0.369216 -0.023296 11.00000 -1.20000 AFIX 0 C19 1 0.526081 0.473234 -0.073428 11.00000 0.02404 0.03490 = 0.07249 0.00846 0.01255 0.00260 AFIX 23 H19A 2 0.552261 0.538905 -0.055711 11.00000 -1.20000 H19B 2 0.559539 0.483109 -0.098918 11.00000 -1.20000 AFIX 0 C20 1 0.394089 0.476154 -0.083678 11.00000 0.02730 0.07087 = 0.04664 0.01548 0.00529 0.00738 AFIX 23 H20A 2 0.360554 0.457385 -0.058797 11.00000 -1.20000 H20B 2 0.368573 0.415885 -0.103914 11.00000 -1.20000 AFIX 0 C21 1 0.340007 0.585156 -0.100262 11.00000 0.02957 0.04750 = 0.08220 -0.00040 0.00851 0.00185 AFIX 23 H21A 2 0.355916 0.641788 -0.078102 11.00000 -1.20000 H21B 2 0.385039 0.609825 -0.121869 11.00000 -1.20000 AFIX 0 C22 1 0.212956 0.592746 -0.117148 11.00000 0.03309 0.09659 = 0.08954 0.03893 0.00299 0.00529 AFIX 23 H22A 2 0.167327 0.565036 -0.096124 11.00000 -1.20000 H22B 2 0.197243 0.539469 -0.140379 11.00000 -1.20000 AFIX 0 C23 1 0.163076 0.702609 -0.131285 11.00000 0.03741 0.05257 = 0.12460 0.01821 0.00756 0.01104 AFIX 137 H23A 2 0.156694 0.750794 -0.107750 11.00000 -1.50000 H23B 2 0.083421 0.691793 -0.147448 11.00000 -1.50000 H23C 2 0.215681 0.738879 -0.148134 11.00000 -1.50000 AFIX 0 C24 1 0.777428 0.327111 -0.210971 11.00000 0.01928 0.02376 = 0.02314 -0.00296 0.00154 0.00394 C25 1 0.853873 0.410855 -0.220827 11.00000 0.02036 0.02072 = 0.02428 -0.00268 0.00111 0.00160 C26 1 0.872139 0.403355 -0.262168 11.00000 0.02056 0.02261 = 0.02144 -0.00340 0.00038 -0.00023 C27 1 0.808135 0.317100 -0.282192 11.00000 0.01982 0.02347 = 0.02394 -0.00370 0.00227 -0.00120 C28 1 0.827263 0.303384 -0.325840 11.00000 0.02309 0.02560 = 0.01828 -0.00313 0.00168 -0.00514 C29 1 0.920688 0.396495 -0.326990 11.00000 0.01863 0.02629 = 0.02227 -0.00361 -0.00092 -0.00046 C30 1 0.977425 0.425819 -0.359196 11.00000 0.02595 0.03347 = 0.01977 -0.00667 0.00217 -0.00742 AFIX 43 H30 2 0.961504 0.386213 -0.384352 11.00000 -1.20000 AFIX 0 C31 1 1.058828 0.515297 -0.353741 11.00000 0.02456 0.03430 = 0.02374 -0.00088 0.00197 -0.00572 C32 1 1.083209 0.575056 -0.317520 11.00000 0.02185 0.02868 = 0.03040 0.00036 0.00500 -0.00556 AFIX 43 H32 2 1.138890 0.635854 -0.314818 11.00000 -1.20000 AFIX 0 C33 1 1.025492 0.545429 -0.285013 11.00000 0.02538 0.02385 = 0.02228 -0.00588 -0.00019 -0.00126 AFIX 43 H33 2 1.041362 0.585657 -0.259985 11.00000 -1.20000 AFIX 0 C34 1 0.944377 0.456092 -0.289833 11.00000 0.02095 0.02283 = 0.02059 -0.00290 0.00489 0.00012 C35 1 0.711706 0.327333 -0.356272 11.00000 0.02460 0.03158 = 0.02125 -0.00304 0.00086 -0.00578 AFIX 23 H35A 2 0.729470 0.319698 -0.384324 11.00000 -1.20000 H35B 2 0.651247 0.269287 -0.352613 11.00000 -1.20000 AFIX 0 C36 1 0.658275 0.443974 -0.351715 11.00000 0.02731 0.03455 = 0.03823 0.00210 -0.00294 -0.00261 AFIX 23 H36A 2 0.642419 0.452388 -0.323461 11.00000 -1.20000 H36B 2 0.717927 0.502084 -0.356098 11.00000 -1.20000 AFIX 0 C37 1 0.543101 0.466118 -0.380935 11.00000 0.02687 0.04303 = 0.02817 0.00331 -0.00120 -0.00670 AFIX 23 H37A 2 0.482368 0.409977 -0.375765 11.00000 -1.20000 H37B 2 0.558120 0.454572 -0.409151 11.00000 -1.20000 AFIX 0 C38 1 0.492489 0.584302 -0.377540 11.00000 0.02508 0.03980 = 0.04271 0.01329 -0.00033 -0.00342 AFIX 23 H38A 2 0.553388 0.640237 -0.382737 11.00000 -1.20000 H38B 2 0.421852 0.593691 -0.399122 11.00000 -1.20000 AFIX 0 C39 1 0.455536 0.610961 -0.336652 11.00000 0.04209 0.04315 = 0.03973 0.00248 0.00122 0.00200 AFIX 23 H39A 2 0.526771 0.605636 -0.315095 11.00000 -1.20000 H39B 2 0.397031 0.553463 -0.330765 11.00000 -1.20000 AFIX 0 C40 1 0.400279 0.727876 -0.335167 11.00000 0.03889 0.04202 = 0.06568 -0.00831 -0.00325 -0.00293 AFIX 137 H40A 2 0.457762 0.785332 -0.340897 11.00000 -1.50000 H40B 2 0.379831 0.740975 -0.308025 11.00000 -1.50000 H40C 2 0.327621 0.732692 -0.355621 11.00000 -1.50000 AFIX 0 C41 1 0.875948 0.184415 -0.333120 11.00000 0.02459 0.02735 = 0.02707 -0.00719 0.00270 -0.00477 AFIX 23 H41A 2 0.812697 0.128137 -0.330652 11.00000 -1.20000 H41B 2 0.892582 0.180717 -0.361407 11.00000 -1.20000 AFIX 0 C42 1 0.989663 0.150526 -0.304117 11.00000 0.02586 0.02892 = 0.03439 -0.00867 0.00155 -0.00390 AFIX 23 H42A 2 1.060259 0.181775 -0.314395 11.00000 -1.20000 H42B 2 0.987524 0.184031 -0.276962 11.00000 -1.20000 AFIX 0 C43 1 1.003149 0.023352 -0.299831 11.00000 0.03662 0.02592 = 0.06834 -0.00780 -0.01128 -0.00266 AFIX 23 H43A 2 1.003259 -0.009695 -0.327178 11.00000 -1.20000 H43B 2 0.932611 -0.007173 -0.289321 11.00000 -1.20000 AFIX 0 C44 1 1.115723 -0.014778 -0.271857 11.00000 0.03674 0.02827 = 0.04532 -0.00762 0.00014 0.00049 AFIX 23 H44A 2 1.186566 0.010868 -0.283348 11.00000 -1.20000 H44B 2 1.118572 0.022041 -0.244979 11.00000 -1.20000 AFIX 0 C45 1 1.122889 -0.140920 -0.265938 11.00000 0.06139 0.03030 = 0.15307 0.00136 -0.04708 0.00001 AFIX 23 H45A 2 1.119958 -0.177312 -0.292894 11.00000 -1.20000 H45B 2 1.051483 -0.166216 -0.254700 11.00000 -1.20000 AFIX 0 C46 1 1.233214 -0.181650 -0.238202 11.00000 0.06053 0.03722 = 0.08782 0.00170 -0.01453 0.00799 AFIX 137 H46A 2 1.304497 -0.161499 -0.249890 11.00000 -1.50000 H46B 2 1.229418 -0.264054 -0.235248 11.00000 -1.50000 H46C 2 1.237535 -0.145905 -0.211414 11.00000 -1.50000 AFIX 0 S1 3 0.682844 0.255462 -0.138123 11.00000 0.02602 0.02173 = 0.02069 -0.00063 0.00298 -0.00043 S2 3 0.906867 0.498426 -0.179701 11.00000 0.02087 0.02316 = 0.01939 -0.00388 0.00129 -0.00061 S3 3 0.725526 0.239945 -0.252109 11.00000 0.02451 0.02542 = 0.02006 -0.00276 0.00268 -0.00532 BR1 4 0.895429 0.682042 0.053555 11.00000 0.03128 0.03741 = 0.02231 -0.00826 0.00060 0.00419 BR2 4 1.135925 0.558424 -0.398060 11.00000 0.03923 0.06585 = 0.02856 -0.00388 0.01086 -0.02484 HKLF 4 REM 2009src0647 in P2(1)/n REM R1 = 0.0520 for 7578 Fo > 4sig(Fo) and 0.0762 for all 10019 data REM 464 parameters refined using 0 restraints END WGHT 0.0411 8.4545 REM Highest difference peak 1.560, deepest hole -0.651, 1-sigma level 0.092 Q1 1 0.9953 0.6251 -0.0844 11.00000 0.05 1.56 Q2 1 1.0821 0.6027 -0.2309 11.00000 0.05 0.75 Q3 1 0.8183 0.1646 -0.0317 11.00000 0.05 0.69 Q4 1 0.7468 -0.0071 0.0083 11.00000 0.05 0.63 Q5 1 1.1777 0.5065 -0.3903 11.00000 0.05 0.55 Q6 1 0.6920 -0.0407 0.0004 11.00000 0.05 0.53 Q7 1 0.6963 0.2264 -0.0321 11.00000 0.05 0.49 Q8 1 1.1265 0.5628 -0.3750 11.00000 0.05 0.45 Q9 1 0.3469 0.4180 -0.0780 11.00000 0.05 0.44 Q10 1 0.6984 -0.1352 -0.0386 11.00000 0.05 0.43 Q11 1 0.8546 0.0887 0.0067 11.00000 0.05 0.42 Q12 1 0.3991 0.6459 -0.1057 11.00000 0.05 0.41 Q13 1 0.3865 0.5274 -0.0691 11.00000 0.05 0.40 Q14 1 0.8936 0.4618 -0.1599 11.00000 0.05 0.40 Q15 1 0.7205 0.3437 -0.0769 11.00000 0.05 0.37 Q16 1 0.8799 0.6011 0.0652 11.00000 0.05 0.37 Q17 1 0.2250 0.6478 -0.0981 11.00000 0.05 0.36 Q18 1 0.6455 -0.1780 -0.0259 11.00000 0.05 0.36 Q19 1 0.3458 0.6684 -0.1064 11.00000 0.05 0.36 Q20 1 0.9173 0.6903 0.0259 11.00000 0.05 0.36