TITL 2007src1052 in P2(1) CELL 0.71073 8.9411 11.0719 10.9373 90.000 99.810 90.000 ZERR 2.00 0.0003 0.0003 0.0004 0.000 0.002 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N O S CL UNIT 44 56 2 4 2 2 TEMP -153 SIZE 0.6x0.5x0.3 TWIN BOND $H OMIT -3 55 SHEL 7 0.77 ACTA OMIT 1 0 7 OMIT -1 -1 -2 OMIT 2 1 0 OMIT -1 1 2 OMIT 3 0 7 OMIT 0 -2 0 OMIT 1 1 7 OMIT 0 3 7 OMIT 0 -3 7 OMIT 2 -2 1 OMIT 1 -1 7 OMIT 1 -1 0 L.S. 8 FMAP 2 PLAN 20 WGHT 0.056600 0.176500 BASF 0.43846 FVAR 0.41563 S1 5 1.135931 -0.004209 0.665795 11.00000 0.02578 0.01444 = 0.04119 -0.00412 0.00355 0.00205 CL1 6 0.515580 0.132042 0.381662 11.00000 0.03303 0.04293 = 0.03644 0.00630 -0.01117 -0.00532 C1 1 0.707059 0.150197 0.466002 11.00000 0.02660 0.02784 = 0.02277 0.00355 -0.00389 -0.00633 AFIX 13 H1 2 0.730079 0.238638 0.469661 11.00000 -1.20000 AFIX 0 C2 1 0.819006 0.090407 0.395789 11.00000 0.03950 0.03689 = 0.01913 -0.00157 0.00491 -0.00968 AFIX 23 H2A 2 0.808825 0.125309 0.311441 11.00000 -1.20000 H2B 2 0.797376 0.002811 0.387627 11.00000 -1.20000 AFIX 0 C3 1 0.979978 0.110080 0.465336 11.00000 0.03199 0.03096 = 0.02522 -0.00121 0.01159 -0.00525 AFIX 23 H3A 2 1.053532 0.065636 0.424022 11.00000 -1.20000 H3B 2 1.005972 0.197039 0.466599 11.00000 -1.20000 AFIX 0 N1 3 0.985739 0.064780 0.593733 11.00000 0.02365 0.02042 = 0.02411 -0.00140 0.00654 0.00139 C4 1 0.883741 0.125613 0.667295 11.00000 0.02264 0.01818 = 0.01869 0.00059 0.00476 0.00116 AFIX 13 H4 2 0.894911 0.083845 0.749416 11.00000 -1.20000 AFIX 0 C5 1 0.718960 0.105277 0.599898 11.00000 0.02282 0.01911 = 0.02118 -0.00148 0.00386 -0.00256 AFIX 13 H5 2 0.651697 0.157822 0.641465 11.00000 -1.20000 AFIX 0 C6 1 0.667794 -0.025373 0.612611 11.00000 0.02912 0.02338 = 0.02628 0.00156 0.00702 -0.00801 AFIX 23 H6A 2 0.571180 -0.038833 0.554988 11.00000 -1.20000 H6B 2 0.744695 -0.080530 0.588133 11.00000 -1.20000 AFIX 0 C7 1 0.645330 -0.056219 0.744406 11.00000 0.03117 0.02343 = 0.03251 0.00842 0.00835 -0.00105 AFIX 137 H7A 2 0.744045 -0.057537 0.799429 11.00000 -1.50000 H7B 2 0.597301 -0.135747 0.744813 11.00000 -1.50000 H7C 2 0.580232 0.004837 0.773527 11.00000 -1.50000 AFIX 0 C8 1 0.924326 0.259506 0.692215 11.00000 0.02136 0.01736 = 0.02119 -0.00038 0.00411 -0.00071 AFIX 23 H8A 2 1.036054 0.268907 0.706192 11.00000 -1.20000 H8B 2 0.881622 0.307864 0.618345 11.00000 -1.20000 AFIX 0 C9 1 0.863200 0.307354 0.804834 11.00000 0.04566 0.03045 = 0.03173 -0.00824 0.01867 -0.01366 AFIX 23 H9A 2 0.750872 0.306498 0.786969 11.00000 -1.20000 H9B 2 0.896328 0.253267 0.876405 11.00000 -1.20000 AFIX 0 C10 1 0.916942 0.433619 0.838562 11.00000 0.03128 0.02120 = 0.01908 -0.00245 0.01223 0.00138 C11 1 1.054032 0.454369 0.917650 11.00000 0.03869 0.02175 = 0.02153 0.00134 0.00339 0.00648 AFIX 43 H11 2 1.110999 0.387729 0.955379 11.00000 -1.20000 AFIX 0 C12 1 1.108318 0.569740 0.942041 11.00000 0.04126 0.03044 = 0.02489 -0.00623 0.00446 -0.00454 AFIX 43 H12 2 1.202435 0.581828 0.995732 11.00000 -1.20000 AFIX 0 C13 1 1.026377 0.668703 0.888654 11.00000 0.07431 0.01549 = 0.02592 -0.00313 0.02166 -0.00395 AFIX 43 H13 2 1.064353 0.748288 0.904803 11.00000 -1.20000 AFIX 0 C14 1 0.888668 0.649681 0.811626 11.00000 0.05922 0.02781 = 0.02794 0.00830 0.01745 0.01882 AFIX 43 H14 2 0.830901 0.716517 0.775272 11.00000 -1.20000 AFIX 0 C15 1 0.835145 0.533295 0.787576 11.00000 0.02996 0.04194 = 0.02420 0.00291 0.00651 0.00604 AFIX 43 H15 2 0.740223 0.521393 0.734950 11.00000 -1.20000 AFIX 0 C16 1 1.254082 0.106877 0.748088 11.00000 0.01966 0.01948 = 0.03185 -0.00098 0.00323 0.00552 C17 1 1.327352 0.188986 0.682145 11.00000 0.02118 0.02693 = 0.03017 -0.00363 0.00518 0.00265 AFIX 43 H17 2 1.321052 0.180769 0.594957 11.00000 -1.20000 AFIX 0 C18 1 1.409916 0.283219 0.745189 11.00000 0.02364 0.02194 = 0.03995 -0.00463 0.01121 -0.00078 AFIX 43 H18 2 1.457674 0.340816 0.700219 11.00000 -1.20000 AFIX 0 C19 1 1.423424 0.294145 0.873993 11.00000 0.02286 0.03157 = 0.03896 -0.01122 0.01174 -0.00187 C20 1 1.351055 0.208789 0.937549 11.00000 0.02875 0.03978 = 0.02828 -0.00436 0.00709 -0.00041 AFIX 43 H20 2 1.361136 0.214264 1.025254 11.00000 -1.20000 AFIX 0 C22 1 1.511868 0.396355 0.943196 11.00000 0.04144 0.05535 = 0.05378 -0.03156 0.01981 -0.01956 AFIX 137 H22A 2 1.610447 0.366321 0.985180 11.00000 -1.50000 H22B 2 1.455037 0.429042 1.004835 11.00000 -1.50000 H22C 2 1.527585 0.460113 0.884538 11.00000 -1.50000 AFIX 0 C21 1 1.265226 0.116644 0.876196 11.00000 0.02269 0.02673 = 0.03223 0.00599 0.00599 0.00415 AFIX 43 H21 2 1.214484 0.060690 0.920756 11.00000 -1.20000 AFIX 0 O1 4 1.213016 -0.053968 0.571774 11.00000 0.03284 0.03206 = 0.06068 -0.02360 0.01116 0.00606 O2 4 1.087243 -0.081841 0.756122 11.00000 0.03771 0.02009 = 0.05630 0.01393 0.00144 -0.00361 HKLF 4 REM 2007src1052 in P2(1) REM R1 = 0.0404 for 4248 Fo > 4sig(Fo) and 0.0470 for all 4663 data REM 247 parameters refined using 1 restraints END WGHT 0.0562 0.1764 REM Highest difference peak 0.587, deepest hole -0.522, 1-sigma level 0.177 Q1 1 1.1350 0.0015 0.9408 11.00000 0.05 0.59 Q2 1 1.5256 0.1385 1.1105 11.00000 0.05 0.54 Q3 1 0.5153 0.1344 0.6587 11.00000 0.05 0.54 Q4 1 0.9743 0.0903 0.8623 11.00000 0.05 0.49 Q5 1 1.2433 0.1158 1.0294 11.00000 0.05 0.46 Q6 1 0.7010 0.1501 0.7415 11.00000 0.05 0.45 Q7 1 1.1335 -0.0037 0.3953 11.00000 0.05 0.44 Q8 1 1.2249 0.1049 0.4645 11.00000 0.05 0.44 Q9 1 1.2783 0.1153 0.5010 11.00000 0.05 0.43 Q10 1 1.1141 0.1053 0.4290 11.00000 0.05 0.43 Q11 1 0.9564 0.1421 0.8350 11.00000 0.05 0.43 Q12 1 1.3226 0.0636 0.5548 11.00000 0.05 0.43 Q13 1 1.1108 0.1626 0.4513 11.00000 0.05 0.42 Q14 1 0.7921 0.1073 0.7885 11.00000 0.05 0.41 Q15 1 1.3716 0.0828 0.5495 11.00000 0.05 0.41 Q16 1 1.3755 0.5847 0.8143 11.00000 0.05 0.41 Q17 1 0.8910 0.1219 0.3000 11.00000 0.05 0.41 Q18 1 1.1900 0.0466 0.4801 11.00000 0.05 0.41 Q19 1 0.6902 0.1482 0.2422 11.00000 0.05 0.40 Q20 1 1.1276 0.1416 0.9220 11.00000 0.05 0.40