TITL 2006src1540 in P2(1)/c CELL 0.71073 14.2194 10.2937 20.6731 90.000 95.272 90.000 ZERR 8.00 0.0003 0.0002 0.0005 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H B N O UNIT 152 144 8 8 8 MERG 2 OMIT -3.00 55.00 OMIT 1 1 2 OMIT -1 1 2 SHEL 7 0.77 FMAP 2 PLAN 5 SIZE 0.08 0.15 0.38 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.010000 2.492100 EXTI 0.002333 FVAR 0.55600 MOLE 1 C1 1 0.492521 0.630030 0.142465 11.00000 0.03159 0.01625 = 0.02681 0.00090 0.00324 0.00125 AFIX 23 H1A 2 0.475998 0.642582 0.187532 11.00000 -1.20000 H1B 2 0.470500 0.706970 0.116618 11.00000 -1.20000 AFIX 0 C2 1 0.598624 0.616226 0.142170 11.00000 0.03123 0.02206 = 0.03690 0.00260 0.00457 -0.00512 AFIX 23 H2A 2 0.615028 0.613938 0.096669 11.00000 -1.20000 H2B 2 0.629736 0.693127 0.163450 11.00000 -1.20000 AFIX 0 C3 1 0.635549 0.495953 0.176494 11.00000 0.02461 0.02181 = 0.02261 -0.00360 0.00497 -0.00212 C4 1 0.728947 0.486574 0.203088 11.00000 0.02475 0.03317 = 0.03358 -0.00500 0.00241 -0.00642 AFIX 43 H4 2 0.770522 0.558036 0.199819 11.00000 -1.20000 AFIX 0 C5 1 0.761605 0.374660 0.234084 11.00000 0.02140 0.04239 = 0.02953 -0.00601 -0.00306 0.00252 AFIX 43 H5 2 0.825213 0.368561 0.252405 11.00000 -1.20000 AFIX 0 C6 1 0.700242 0.271414 0.238068 11.00000 0.02860 0.02711 = 0.02320 -0.00111 -0.00015 0.00626 AFIX 43 H6 2 0.720897 0.192768 0.258817 11.00000 -1.20000 AFIX 0 C7 1 0.608562 0.285155 0.211294 11.00000 0.02494 0.02096 = 0.01954 -0.00119 0.00331 0.00143 AFIX 43 H7 2 0.566281 0.214324 0.214028 11.00000 -1.20000 AFIX 0 C8 1 0.406912 0.412366 0.222633 11.00000 0.02251 0.01471 = 0.02261 0.00035 0.00383 0.00178 C9 1 0.308580 0.393363 0.217817 11.00000 0.02156 0.02754 = 0.02393 -0.00144 0.00241 0.00285 AFIX 43 H9 2 0.276897 0.371664 0.176776 11.00000 -1.20000 AFIX 0 C10 1 0.256163 0.405232 0.271021 11.00000 0.02120 0.02851 = 0.03262 0.00084 0.00699 0.00312 AFIX 43 H10 2 0.190169 0.388644 0.266188 11.00000 -1.20000 AFIX 0 C11 1 0.299682 0.441157 0.331120 11.00000 0.03185 0.02225 = 0.02408 0.00263 0.01167 0.00697 AFIX 43 H11 2 0.263825 0.450593 0.367409 11.00000 -1.20000 AFIX 0 C12 1 0.396198 0.463093 0.337492 11.00000 0.03196 0.01881 = 0.01970 0.00085 0.00404 0.00182 AFIX 43 H12 2 0.426794 0.489542 0.378144 11.00000 -1.20000 AFIX 0 C13 1 0.448562 0.446315 0.284112 11.00000 0.02316 0.01672 = 0.02202 0.00059 0.00290 -0.00053 AFIX 43 H13 2 0.515033 0.458469 0.289871 11.00000 -1.20000 AFIX 0 C14 1 0.435139 0.275533 0.112766 11.00000 0.01498 0.02141 = 0.02150 -0.00123 0.00109 0.00269 C15 1 0.392872 0.163472 0.135126 11.00000 0.01937 0.02327 = 0.02133 0.00029 0.00192 0.00166 AFIX 43 H15 2 0.377050 0.160782 0.178764 11.00000 -1.20000 AFIX 0 C16 1 0.373264 0.055769 0.095445 11.00000 0.01939 0.01964 = 0.03068 0.00053 -0.00171 0.00087 AFIX 43 H16 2 0.344910 -0.019105 0.112218 11.00000 -1.20000 AFIX 0 C17 1 0.395041 0.057720 0.031622 11.00000 0.02406 0.02300 = 0.02996 -0.00778 -0.00235 0.00388 AFIX 43 H17 2 0.381561 -0.015402 0.004297 11.00000 -1.20000 AFIX 0 C18 1 0.436728 0.167438 0.007942 11.00000 0.02857 0.02971 = 0.02267 -0.00488 0.00299 0.00309 AFIX 43 H18 2 0.451821 0.169582 -0.035867 11.00000 -1.20000 AFIX 0 C19 1 0.456564 0.274265 0.047883 11.00000 0.02261 0.02269 = 0.02317 -0.00115 0.00399 0.00052 AFIX 43 H19 2 0.485406 0.348454 0.030815 11.00000 -1.20000 AFIX 0 B1 3 0.461176 0.402987 0.156675 11.00000 0.01804 0.01883 = 0.01958 -0.00054 0.00135 0.00009 N1 4 0.576181 0.394758 0.181366 11.00000 0.02046 0.01923 = 0.01707 -0.00180 0.00368 0.00079 O1 5 0.447794 0.517076 0.115721 11.00000 0.02612 0.01914 = 0.02126 0.00079 0.00099 0.00126 MOLE 2 C21 1 -0.090360 0.039065 0.369012 11.00000 0.02610 0.02651 = 0.02566 -0.00451 0.00283 -0.00603 AFIX 23 H21A 2 -0.122280 -0.016492 0.334590 11.00000 -1.20000 H21B 2 -0.122712 0.027230 0.409010 11.00000 -1.20000 AFIX 0 C22 1 0.011994 -0.001036 0.381598 11.00000 0.03060 0.02391 = 0.03096 -0.00509 0.00087 0.00003 AFIX 23 H22A 2 0.015038 -0.088136 0.401991 11.00000 -1.20000 H22B 2 0.039825 -0.007810 0.339556 11.00000 -1.20000 AFIX 0 C23 1 0.070047 0.092076 0.424788 11.00000 0.02075 0.02616 = 0.02166 -0.00068 0.00407 -0.00064 C24 1 0.157481 0.053631 0.454124 11.00000 0.02366 0.02943 = 0.03021 0.00130 0.00441 0.00415 AFIX 43 H24 2 0.178899 -0.032717 0.448552 11.00000 -1.20000 AFIX 0 C25 1 0.213118 0.139878 0.491150 11.00000 0.01998 0.04414 = 0.02844 0.00024 0.00048 0.00161 AFIX 43 H25 2 0.272454 0.113503 0.511859 11.00000 -1.20000 AFIX 0 C26 1 0.181278 0.265722 0.497758 11.00000 0.02243 0.03851 = 0.03017 -0.00792 0.00142 -0.00546 AFIX 43 H26 2 0.219039 0.327875 0.522169 11.00000 -1.20000 AFIX 0 C27 1 0.093932 0.299259 0.468340 11.00000 0.02369 0.02850 = 0.02564 -0.00532 0.00385 -0.00225 AFIX 43 H27 2 0.071944 0.385545 0.473195 11.00000 -1.20000 AFIX 0 C28 1 -0.139255 0.259013 0.459581 11.00000 0.02201 0.02246 = 0.02197 0.00091 0.00341 0.00267 C29 1 -0.116808 0.302615 0.523340 11.00000 0.02330 0.02442 = 0.02505 -0.00042 0.00192 0.00017 AFIX 43 H29 2 -0.054314 0.331439 0.535872 11.00000 -1.20000 AFIX 0 C30 1 -0.183064 0.305129 0.568994 11.00000 0.03274 0.02698 = 0.02126 -0.00086 0.00451 0.00417 AFIX 43 H30 2 -0.165548 0.336178 0.611679 11.00000 -1.20000 AFIX 0 C31 1 -0.274428 0.262403 0.552197 11.00000 0.02838 0.03016 = 0.02585 0.00402 0.01078 0.00942 AFIX 43 H31 2 -0.319674 0.263371 0.583266 11.00000 -1.20000 AFIX 0 C32 1 -0.299171 0.218227 0.489609 11.00000 0.01949 0.03495 = 0.02823 0.00486 0.00423 0.00361 AFIX 43 H32 2 -0.361549 0.188252 0.477685 11.00000 -1.20000 AFIX 0 C33 1 -0.232780 0.217751 0.444275 11.00000 0.02272 0.03210 = 0.02190 0.00066 0.00157 0.00237 AFIX 43 H33 2 -0.251337 0.188471 0.401418 11.00000 -1.20000 AFIX 0 C34 1 -0.057225 0.404580 0.370656 11.00000 0.01939 0.02772 = 0.01956 -0.00288 0.00209 -0.00019 C35 1 -0.119029 0.506084 0.380528 11.00000 0.02427 0.03173 = 0.02532 0.00007 0.00577 0.00392 AFIX 43 H35 2 -0.166481 0.493241 0.409381 11.00000 -1.20000 AFIX 0 C36 1 -0.113812 0.625621 0.349673 11.00000 0.03520 0.02905 = 0.03303 0.00170 0.00477 0.00990 AFIX 43 H36 2 -0.157828 0.692215 0.357056 11.00000 -1.20000 AFIX 0 C37 1 -0.044449 0.647335 0.308240 11.00000 0.03782 0.02791 = 0.02707 0.00414 0.00104 0.00140 AFIX 43 H37 2 -0.040389 0.728869 0.287148 11.00000 -1.20000 AFIX 0 C38 1 0.019046 0.549279 0.297740 11.00000 0.03052 0.03511 = 0.02533 0.00080 0.00876 -0.00041 AFIX 43 H38 2 0.067286 0.563614 0.269658 11.00000 -1.20000 AFIX 0 C39 1 0.012164 0.430148 0.328244 11.00000 0.02756 0.02828 = 0.02814 -0.00178 0.00869 0.00346 AFIX 43 H39 2 0.055872 0.363596 0.320172 11.00000 -1.20000 AFIX 0 B21 3 -0.068593 0.261659 0.401692 11.00000 0.01721 0.02527 = 0.02218 -0.00207 0.00128 0.00165 N21 4 0.038233 0.214338 0.432836 11.00000 0.01816 0.02380 = 0.02072 -0.00174 0.00329 -0.00088 O21 5 -0.096331 0.170841 0.349431 11.00000 0.02142 0.02620 = 0.02150 -0.00214 0.00189 -0.00094 HKLF 4 REM 2006src1540 in P2(1)/c REM R1 = 0.0518 for 5640 Fo > 4sig(Fo) and 0.0678 for all 6886 data REM 398 parameters refined using 0 restraints END WGHT 0.0000 2.4911 REM Highest difference peak 0.359, deepest hole -0.208, 1-sigma level 0.048 Q1 1 0.4431 0.3367 0.1359 11.00000 0.05 0.36 Q2 1 0.4349 0.4009 0.1939 11.00000 0.05 0.31 Q3 1 0.0376 0.0526 0.3998 11.00000 0.05 0.25 Q4 1 -0.1039 0.2598 0.4322 11.00000 0.05 0.25 Q5 1 -0.2625 0.1882 0.4672 11.00000 0.05 0.24