TITL 00SRC130 in P2(1)/c CELL 0.71073 9.5400 13.2477 28.5916 90.000 98.729 90.000 ZERR 4.00 0.0019 0.0026 0.0057 0.000 0.030 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O SB UNIT 176 180 16 4 L.S. 4 BOND FMAP 2 PLAN 10 TWIN SIZE 0.15 0.15 0.1 OMIT -3 55 OMIT 0 0 2 OMIT 0 1 1 OMIT -4 4 5 OMIT 4 1 5 OMIT 8 2 4 OMIT -4 1 3 OMIT 4 5 1 OMIT 7 2 2 OMIT 2 1 10 OMIT 8 2 12 OMIT -5 2 8 OMIT 7 2 10 OMIT -6 2 2 OMIT -5 4 3 ACTA WGHT 0.100000 BASF 0.62837 FVAR 0.12421 SB1 4 0.154491 0.133824 0.122833 11.00000 0.03441 0.02521 = 0.02405 -0.00138 -0.01022 0.00173 O1 3 0.170376 0.256041 0.075116 11.00000 0.03935 0.02790 = 0.02827 0.00303 -0.01711 0.00392 O2 3 0.405509 0.237666 0.056062 11.00000 0.05435 0.04830 = 0.04454 -0.00589 -0.00834 -0.00582 O3 3 0.122077 0.011158 0.169316 11.00000 0.03775 0.02759 = 0.03231 0.00389 -0.01609 0.00029 O4 3 0.350909 0.006383 0.173993 11.00000 0.04607 0.04157 = 0.03569 -0.00520 -0.02350 0.00848 C1 1 0.237882 0.037188 0.066928 11.00000 0.03662 0.02404 = 0.02750 -0.00135 -0.01040 -0.00216 C2 1 0.352473 -0.027309 0.067807 11.00000 0.03755 0.03388 = 0.03063 0.00511 -0.00983 0.00356 AFIX 43 H2 2 0.410826 -0.032194 0.096887 11.00000 -1.20000 AFIX 0 C3 1 0.396347 -0.089604 0.029637 11.00000 0.04072 0.03303 = 0.03775 0.00042 -0.00303 0.01028 AFIX 43 H3 2 0.476599 -0.130149 0.035846 11.00000 -1.20000 AFIX 0 C4 1 0.328626 -0.088002 -0.009381 11.00000 0.05642 0.03125 = 0.03396 -0.00989 -0.00296 -0.00241 AFIX 43 H4 2 0.349551 -0.125188 -0.035033 11.00000 -1.20000 AFIX 0 C5 1 0.215293 -0.022919 -0.010547 11.00000 0.05581 0.04492 = 0.02826 -0.00688 -0.01553 0.00203 AFIX 43 H5 2 0.158338 -0.017733 -0.039877 11.00000 -1.20000 AFIX 0 C6 1 0.169068 0.040210 0.027187 11.00000 0.04454 0.03619 = 0.03589 -0.00010 -0.02030 -0.00174 AFIX 43 H6 2 0.089383 0.081253 0.020758 11.00000 -1.20000 AFIX 0 C7 1 -0.067459 0.147515 0.127950 11.00000 0.03642 0.03651 = 0.02513 -0.00739 -0.01100 0.00385 C8 1 -0.155927 0.065160 0.144225 11.00000 0.03291 0.03866 = 0.04420 -0.00972 -0.01547 0.00347 AFIX 43 H8 2 -0.111621 0.004229 0.153356 11.00000 -1.20000 AFIX 0 C9 1 -0.299300 0.073570 0.146603 11.00000 0.03445 0.04423 = 0.05458 -0.01205 -0.01307 -0.00074 AFIX 43 H9 2 -0.350806 0.020055 0.156430 11.00000 -1.20000 AFIX 0 C10 1 -0.359806 0.162066 0.134125 11.00000 0.02930 0.06590 = 0.04896 -0.00552 -0.00938 0.00938 AFIX 43 H10 2 -0.455786 0.171784 0.135243 11.00000 -1.20000 AFIX 0 C11 1 -0.276907 0.241908 0.119037 11.00000 0.04208 0.05859 = 0.04589 -0.00010 -0.00874 0.01490 AFIX 43 H11 2 -0.323172 0.302569 0.110761 11.00000 -1.20000 AFIX 0 C12 1 -0.126710 0.237141 0.115411 11.00000 0.03568 0.04180 = 0.03551 0.00177 -0.01285 0.00819 AFIX 43 H12 2 -0.076532 0.291115 0.105353 11.00000 -1.20000 AFIX 0 C13 1 0.230853 0.222452 0.175102 11.00000 0.03101 0.02654 = 0.02908 -0.00015 -0.01868 0.00764 C14 1 0.176880 0.201752 0.221948 11.00000 0.06111 0.03024 = 0.03079 0.00041 -0.01892 0.00173 AFIX 43 H14 2 0.113349 0.149659 0.224767 11.00000 -1.20000 AFIX 0 C15 1 0.223636 0.260279 0.257971 11.00000 0.06952 0.03959 = 0.03288 -0.00344 -0.02027 0.01630 AFIX 43 H15 2 0.200478 0.251070 0.288127 11.00000 -1.20000 AFIX 0 C16 1 0.312078 0.338158 0.246451 11.00000 0.06274 0.03949 = 0.04725 -0.01262 -0.03744 0.01011 AFIX 43 H16 2 0.342744 0.382801 0.270979 11.00000 -1.20000 AFIX 0 C17 1 0.365886 0.361056 0.199853 11.00000 0.06058 0.03355 = 0.05303 -0.01046 -0.03041 0.00578 AFIX 43 H17 2 0.427865 0.414310 0.197392 11.00000 -1.20000 AFIX 0 C18 1 0.321440 0.302812 0.163406 11.00000 0.03077 0.03435 = 0.03601 -0.00392 -0.01882 0.00275 AFIX 43 H18 2 0.345698 0.312351 0.133418 11.00000 -1.20000 AFIX 0 C19 1 0.292828 0.273484 0.047907 11.00000 0.05544 0.02668 = 0.02537 -0.00001 -0.01637 -0.00839 C20 1 0.288787 0.340748 0.005945 11.00000 0.07793 0.04718 = 0.04417 0.00275 -0.02083 -0.01778 AFIX 13 H20 2 0.386940 0.349086 0.000331 11.00000 -1.20000 AFIX 0 C21 1 0.217836 0.289348 -0.032489 11.00000 0.05415 0.03223 = 0.02684 0.00368 -0.01325 0.00227 C22 1 0.074390 0.266661 -0.025978 11.00000 0.05330 0.03924 = 0.04785 0.00590 -0.00639 0.00294 AFIX 43 H22 2 0.030949 0.285970 -0.000380 11.00000 -1.20000 AFIX 0 C23 1 0.019721 0.217197 -0.060335 11.00000 0.05342 0.03807 = 0.07258 0.00760 -0.02798 -0.00084 AFIX 43 H23 2 -0.073790 0.196227 -0.061534 11.00000 -1.20000 AFIX 0 C24 1 0.098370 0.188566 -0.101183 11.00000 0.11947 0.03416 = 0.06775 -0.00450 -0.06522 0.00557 AFIX 43 H24 2 0.045254 0.152095 -0.125449 11.00000 -1.20000 AFIX 0 C25 1 0.244717 0.209835 -0.107926 11.00000 0.13335 0.05960 = 0.03059 -0.00568 -0.01776 0.04815 AFIX 43 H25 2 0.287622 0.189957 -0.133556 11.00000 -1.20000 AFIX 0 C26 1 0.300751 0.259042 -0.073317 11.00000 0.04198 0.05956 = 0.04247 0.01292 -0.00759 0.00966 AFIX 43 H26 2 0.395050 0.278522 -0.071600 11.00000 -1.20000 AFIX 0 C27 1 0.238124 0.442840 0.018996 11.00000 0.07485 0.03719 = 0.05771 0.00069 -0.04125 0.00982 AFIX 13 H27 2 0.141482 0.436755 0.026392 11.00000 -1.20000 AFIX 0 C28 1 0.319678 0.499344 0.054252 11.00000 0.05578 0.03228 = 0.03688 -0.00201 -0.02415 -0.00248 AFIX 23 H28A 2 0.419358 0.492450 0.051551 11.00000 -1.20000 H28B 2 0.305681 0.474616 0.085141 11.00000 -1.20000 AFIX 0 C29 1 0.276550 0.609481 0.049232 11.00000 0.04057 0.03936 = 0.04606 -0.00247 -0.01302 0.01110 AFIX 23 H29A 2 0.343172 0.653192 0.068669 11.00000 -1.20000 H29B 2 0.181720 0.620683 0.056510 11.00000 -1.20000 AFIX 0 C30 1 0.283549 0.622733 -0.004494 11.00000 0.04565 0.03996 = 0.04940 0.00395 -0.01091 0.00556 AFIX 23 H30A 2 0.218687 0.674587 -0.018555 11.00000 -1.20000 H30B 2 0.378851 0.638697 -0.010079 11.00000 -1.20000 AFIX 0 C31 1 0.238759 0.520717 -0.022538 11.00000 0.06414 0.04189 = 0.04724 -0.00366 -0.03185 0.00241 AFIX 23 H31A 2 0.302928 0.497250 -0.043473 11.00000 -1.20000 H31B 2 0.144413 0.524735 -0.040707 11.00000 -1.20000 AFIX 0 C32 1 0.230331 -0.024682 0.185797 11.00000 0.04874 0.02526 = 0.02326 -0.00207 -0.00586 0.00500 C33 1 0.192571 -0.109523 0.222454 11.00000 0.07164 0.03492 = 0.03030 0.00295 -0.00484 0.00353 AFIX 13 H33 2 0.099246 -0.134648 0.208137 11.00000 -1.20000 AFIX 0 C34 1 0.164937 -0.059924 0.270466 11.00000 0.03495 0.02583 = 0.02822 0.00399 -0.01123 0.00200 C35 1 0.028834 -0.055774 0.293934 11.00000 0.05390 0.04539 = 0.06000 0.00036 -0.01640 -0.00661 AFIX 43 H35 2 -0.047412 -0.090832 0.277353 11.00000 -1.20000 AFIX 0 C36 1 -0.002818 -0.007431 0.337067 11.00000 0.06513 0.07421 = 0.07611 -0.01342 0.02197 -0.00044 AFIX 43 H36 2 -0.089939 -0.007276 0.347902 11.00000 -1.20000 AFIX 0 C37 1 0.113269 0.035368 0.357542 11.00000 0.10038 0.03956 = 0.03787 -0.00705 -0.00683 -0.00574 AFIX 43 H37 2 0.115072 0.068985 0.386183 11.00000 -1.20000 AFIX 0 C38 1 0.243051 0.029928 0.334632 11.00000 0.07776 0.05567 = 0.04765 -0.01030 -0.03418 0.00702 AFIX 43 H38 2 0.320940 0.062483 0.351639 11.00000 -1.20000 AFIX 0 C39 1 0.272060 -0.015279 0.291740 11.00000 0.04283 0.05853 = 0.04838 0.00318 -0.02290 0.00479 AFIX 43 H39 2 0.359163 -0.012035 0.280967 11.00000 -1.20000 AFIX 0 C40 1 0.290835 -0.193909 0.216138 11.00000 0.06838 0.04197 = 0.05407 -0.00113 -0.01248 0.01190 AFIX 13 H40 2 0.387071 -0.170294 0.227923 11.00000 -1.20000 AFIX 0 C41 1 0.255977 -0.280622 0.250482 11.00000 0.11504 0.04149 = 0.04016 0.01091 0.00596 0.02114 AFIX 23 H41A 2 0.293359 -0.267138 0.283358 11.00000 -1.20000 H41B 2 0.155472 -0.295764 0.247140 11.00000 -1.20000 AFIX 0 C42 1 0.342809 -0.364042 0.227872 11.00000 0.09740 0.06460 = 0.05569 -0.00625 -0.01272 0.00345 AFIX 23 H42A 2 0.433674 -0.372173 0.247924 11.00000 -1.20000 H42B 2 0.292414 -0.427588 0.228119 11.00000 -1.20000 AFIX 0 C43 1 0.370125 -0.343802 0.177050 11.00000 0.13721 0.07587 = 0.05361 -0.00785 -0.01230 0.01757 AFIX 23 H43A 2 0.470602 -0.337677 0.175441 11.00000 -1.20000 H43B 2 0.329315 -0.396039 0.155388 11.00000 -1.20000 AFIX 0 C44 1 0.296472 -0.247628 0.167650 11.00000 0.11432 0.05220 = 0.03268 0.00040 0.01000 0.01176 AFIX 23 H44A 2 0.201098 -0.259052 0.151262 11.00000 -1.20000 H44B 2 0.346467 -0.205618 0.147816 11.00000 -1.20000 AFIX 0 HKLF 4 REM 00SRC130 in P2(1)/c REM R1 = 0.0577 for 6026 Fo > 4sig(Fo) and 0.0778 for all 7391 data REM 443 parameters refined using 0 restraints END WGHT 0.0607 11.4040 REM Highest difference peak 1.434, deepest hole -1.477, 1-sigma level 0.173 Q1 1 0.1743 -0.2010 0.2097 11.00000 0.05 1.43 Q2 1 0.1974 0.3611 0.0151 11.00000 0.05 1.14 Q3 1 0.5320 -0.1008 0.1298 11.00000 0.05 0.95 Q4 1 0.3337 0.4520 0.0019 11.00000 0.05 0.83 Q5 1 0.3422 0.2020 -0.1332 11.00000 0.05 0.66 Q6 1 0.4330 0.2379 -0.0867 11.00000 0.05 0.66 Q7 1 0.2892 -0.1019 0.2239 11.00000 0.05 0.64 Q8 1 0.4050 -0.3470 0.1781 11.00000 0.05 0.63 Q9 1 0.5073 -0.3223 0.1510 11.00000 0.05 0.58 Q10 1 0.4427 -0.2558 0.1611 11.00000 0.05 0.56