TITL 2009src0114 in P-1 CELL 0.71073 8.8363 10.2749 11.6567 86.643 86.468 86.435 ZERR 2.00 0.0004 0.0003 0.0005 0.003 0.002 0.002 LATT 1 SFAC C H N O P CL PD UNIT 44 50 10 2 2 2 2 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.01 0.04 0.08 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 5.472600 FVAR 0.48483 C2 1 0.265402 0.932044 0.480068 11.00000 0.02713 0.01780 = 0.01669 -0.00251 0.00161 0.00912 AFIX 23 H2A 2 0.273710 0.996496 0.413783 11.00000 -1.20000 H2B 2 0.271715 0.978321 0.551608 11.00000 -1.20000 AFIX 0 C3 1 0.116020 0.867972 0.481700 11.00000 0.02325 0.02173 = 0.03137 0.01078 0.00647 0.00887 C5 1 0.174967 0.833485 0.275481 11.00000 0.01937 0.01630 = 0.03087 -0.00553 -0.00114 -0.00387 C6 1 0.100186 0.864181 0.174229 11.00000 0.02941 0.02358 = 0.04388 -0.00860 -0.01845 0.00192 AFIX 43 H6 2 -0.007688 0.870909 0.177416 11.00000 -1.20000 AFIX 0 C7 1 0.179417 0.884830 0.070185 11.00000 0.04429 0.02699 = 0.03317 -0.00810 -0.02399 0.01013 AFIX 43 H7 2 0.126537 0.903578 0.002069 11.00000 -1.20000 AFIX 0 C8 1 0.337195 0.878151 0.065120 11.00000 0.05582 0.01971 = 0.01809 -0.00447 -0.00317 0.00943 AFIX 43 H8 2 0.392404 0.896152 -0.005978 11.00000 -1.20000 AFIX 0 C9 1 0.414518 0.845011 0.164442 11.00000 0.02893 0.02303 = 0.01721 -0.00478 -0.00642 0.00821 AFIX 43 H9 2 0.522417 0.839570 0.160354 11.00000 -1.20000 AFIX 0 C10 1 0.334688 0.819677 0.270138 11.00000 0.02182 0.01478 = 0.01238 -0.00112 -0.00557 0.00219 C11 1 0.420270 0.780026 0.372954 11.00000 0.01501 0.01408 = 0.01650 -0.00324 -0.00033 -0.00267 C12 1 0.541387 0.674328 0.373562 11.00000 0.01773 0.01450 = 0.01792 0.00045 0.00215 -0.00443 C13 1 0.585465 0.600754 0.278797 11.00000 0.02465 0.02087 = 0.01642 0.00029 -0.00249 -0.00160 AFIX 43 H13 2 0.542759 0.623059 0.206927 11.00000 -1.20000 AFIX 0 C14 1 0.689670 0.496719 0.288383 11.00000 0.01942 0.02059 = 0.01864 -0.00649 0.00282 0.00035 AFIX 43 H14 2 0.720771 0.448945 0.222783 11.00000 -1.20000 AFIX 0 C15 1 0.749749 0.461044 0.393400 11.00000 0.01845 0.01699 = 0.02565 -0.00009 -0.00033 0.00028 AFIX 43 H15 2 0.820168 0.387699 0.400393 11.00000 -1.20000 AFIX 0 C16 1 0.706476 0.533129 0.488570 11.00000 0.02206 0.01867 = 0.01851 -0.00132 -0.00117 0.00219 AFIX 43 H16 2 0.747482 0.507098 0.560375 11.00000 -1.20000 AFIX 0 C17 1 0.604687 0.642560 0.482044 11.00000 0.01569 0.02065 = 0.01356 -0.00356 0.00144 -0.00693 C18 1 -0.060136 0.756344 0.376503 11.00000 0.02644 0.05099 = 0.10847 -0.01403 0.00839 -0.01990 AFIX 137 H18A 2 -0.086775 0.713613 0.451778 11.00000 -1.50000 H18B 2 -0.054694 0.691893 0.317430 11.00000 -1.50000 H18C 2 -0.137731 0.825575 0.358367 11.00000 -1.50000 AFIX 0 C20 1 0.828254 0.562868 0.753674 11.00000 0.02540 0.02175 = 0.02520 -0.00552 -0.00541 0.00586 AFIX 23 H20A 2 0.786900 0.476808 0.745190 11.00000 -1.20000 H20B 2 0.903699 0.578824 0.688802 11.00000 -1.20000 AFIX 0 C22 1 0.796097 0.533752 0.961733 11.00000 0.03788 0.02697 = 0.02348 0.00251 -0.01086 -0.00202 AFIX 23 H22A 2 0.746840 0.452193 0.949292 11.00000 -1.20000 H22B 2 0.853837 0.518243 1.031868 11.00000 -1.20000 AFIX 0 C24 1 0.572071 0.647286 0.888243 11.00000 0.02275 0.02329 = 0.01547 0.00009 -0.00224 -0.00022 AFIX 23 H24A 2 0.489640 0.714188 0.905650 11.00000 -1.20000 H24B 2 0.525530 0.562757 0.883263 11.00000 -1.20000 AFIX 0 C25 1 0.777609 0.828471 0.791875 11.00000 0.02413 0.02255 = 0.01684 -0.00363 0.00017 0.00141 AFIX 23 H25A 2 0.851512 0.853744 0.728418 11.00000 -1.20000 H25B 2 0.705990 0.904793 0.805217 11.00000 -1.20000 AFIX 0 C27 1 0.971279 0.685901 0.878004 11.00000 0.02299 0.02657 = 0.03274 -0.00800 -0.00814 -0.00118 AFIX 23 H27A 2 1.036394 0.675363 0.944453 11.00000 -1.20000 H27B 2 1.037169 0.707639 0.808615 11.00000 -1.20000 AFIX 0 C28 1 0.753064 0.759153 0.993278 11.00000 0.02973 0.03537 = 0.01192 -0.00586 -0.00625 0.00024 AFIX 23 H28A 2 0.673744 0.830887 1.001790 11.00000 -1.20000 H28B 2 0.808956 0.751205 1.064635 11.00000 -1.20000 AFIX 0 N1 3 0.388660 0.830501 0.470720 11.00000 0.02119 0.01512 = 0.01300 0.00085 0.00216 0.00191 N4 3 0.088212 0.813336 0.379407 11.00000 0.01487 0.02438 = 0.04457 -0.00021 0.00296 -0.00432 N21 3 0.903769 0.560669 0.863401 11.00000 0.02398 0.02623 = 0.02470 -0.00149 -0.00702 0.00313 N23 3 0.678027 0.636400 0.982364 11.00000 0.02755 0.02490 = 0.01502 -0.00123 -0.00488 -0.00140 N26 3 0.859155 0.795196 0.896559 11.00000 0.02170 0.02634 = 0.02218 -0.00546 -0.00489 -0.00064 O3 4 0.029796 0.860573 0.565665 11.00000 0.03166 0.04584 = 0.03896 0.01594 0.01677 0.01167 P19 5 0.671131 0.692618 0.747950 11.00000 0.01912 0.01906 = 0.01264 -0.00163 -0.00156 0.00254 CL1 6 0.391214 0.900023 0.742304 11.00000 0.03541 0.03288 = 0.01632 -0.00698 -0.00388 0.01381 PD1 7 0.517517 0.756461 0.606099 11.00000 0.02036 0.01824 = 0.01223 -0.00136 -0.00095 0.00304 HKLF 4 REM 2009src0114 in P-1 REM R1 = 0.0532 for 4043 Fo > 4sig(Fo) and 0.0686 for all 4783 data REM 281 parameters refined using 0 restraints END WGHT 0.0000 5.4742 REM Highest difference peak 0.642, deepest hole -0.633, 1-sigma level 0.144 Q1 1 0.2718 0.8765 0.7388 11.00000 0.05 0.64 Q2 1 0.8171 0.6302 0.8934 11.00000 0.05 0.60 Q3 1 0.1535 0.8975 0.0225 11.00000 0.05 0.55 Q4 1 0.6014 0.6000 1.0240 11.00000 0.05 0.54 Q5 1 0.2865 0.8502 0.1253 11.00000 0.05 0.54 Q6 1 0.4279 0.9345 0.2877 11.00000 0.05 0.54 Q7 1 0.4256 0.7188 0.6014 11.00000 0.05 0.54 Q8 1 0.6079 0.7164 0.8314 11.00000 0.05 0.53 Q9 1 0.2554 0.9030 0.0687 11.00000 0.05 0.52 Q10 1 0.3318 0.8812 0.4650 11.00000 0.05 0.52