TITL 2008src0844m in P2(1)/c CELL 0.71073 26.8727 11.8039 12.7914 90.000 100.374 90.000 ZERR 8.00 0.0005 0.0002 0.0003 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 192 184 8 40 MERG 2 OMIT -3.00 55.00 OMIT -6 1 2 OMIT 0 2 0 OMIT 4 0 2 OMIT 2 2 2 OMIT -6 0 6 SHEL 7 0.77 FMAP 2 PLAN 5 SIZE 0.15 0.35 0.44 ACTA BOND $H L.S. 12 TEMP -153.00 WGHT 0.039700 1.275200 FVAR 0.50719 MOLE 1 C1 1 0.110081 0.207874 0.851360 11.00000 0.01595 0.01846 = 0.01877 -0.00201 0.00073 -0.00141 C2 1 0.069723 0.370350 0.773525 11.00000 0.01679 0.01800 = 0.01652 -0.00139 0.00181 -0.00132 C3 1 0.110779 0.344077 0.709759 11.00000 0.01777 0.01976 = 0.01334 -0.00124 0.00191 0.00069 AFIX 13 H3 2 0.097088 0.337953 0.631920 11.00000 -1.20000 AFIX 0 C4 1 0.134901 0.232145 0.756494 11.00000 0.01633 0.01834 = 0.01474 -0.00301 0.00148 0.00127 AFIX 13 H4 2 0.130614 0.168919 0.703597 11.00000 -1.20000 AFIX 0 C5 1 0.190931 0.267500 0.792142 11.00000 0.01735 0.01575 = 0.01574 -0.00226 0.00289 0.00172 C6 1 0.214399 0.286194 0.691986 11.00000 0.01957 0.02670 = 0.01804 -0.00106 0.00621 0.00236 AFIX 23 H6A 2 0.203953 0.226312 0.638330 11.00000 -1.20000 H6B 2 0.251794 0.289017 0.709555 11.00000 -1.20000 AFIX 0 C7 1 0.191877 0.402278 0.653398 11.00000 0.01897 0.02566 = 0.01672 -0.00016 0.00505 -0.00054 AFIX 23 H7A 2 0.218608 0.460512 0.656382 11.00000 -1.20000 H7B 2 0.172459 0.397691 0.580006 11.00000 -1.20000 AFIX 0 C8 1 0.157005 0.427521 0.733934 11.00000 0.01714 0.01990 = 0.01186 0.00058 0.00121 0.00002 C9 1 0.222476 0.194593 0.875848 11.00000 0.01582 0.02097 = 0.01774 -0.00207 0.00627 0.00117 C10 1 0.251840 0.004801 0.909665 11.00000 0.02564 0.02255 = 0.01982 0.00297 0.00305 0.00801 AFIX 23 H10A 2 0.236447 -0.070850 0.893608 11.00000 -1.20000 H10B 2 0.249545 0.023976 0.983993 11.00000 -1.20000 AFIX 0 C11 1 0.306654 0.001119 0.897995 11.00000 0.02490 0.03519 = 0.02316 -0.00430 0.00193 0.01016 AFIX 137 H11A 2 0.309003 -0.020428 0.825054 11.00000 -1.50000 H11B 2 0.324693 -0.054639 0.947629 11.00000 -1.50000 H11C 2 0.321895 0.076029 0.913716 11.00000 -1.50000 AFIX 0 C12 1 0.043438 0.290548 0.938076 11.00000 0.01508 0.02925 = 0.01765 0.00458 0.00387 0.00469 C13 1 0.013778 0.197217 0.951361 11.00000 0.02161 0.03634 = 0.02579 0.00313 0.00404 -0.00279 AFIX 43 H13 2 0.011301 0.135033 0.903554 11.00000 -1.20000 AFIX 0 C14 1 -0.012302 0.196495 1.036196 11.00000 0.02036 0.05509 = 0.03087 0.01246 0.00544 -0.00580 AFIX 43 H14 2 -0.032303 0.132725 1.047191 11.00000 -1.20000 AFIX 0 C15 1 -0.009220 0.288025 1.104387 11.00000 0.01835 0.06305 = 0.02254 0.01167 0.00836 0.00977 AFIX 43 H15 2 -0.027104 0.286812 1.162031 11.00000 -1.20000 AFIX 0 C16 1 0.019700 0.381248 1.089249 11.00000 0.02912 0.04324 = 0.02287 0.00078 0.00694 0.01574 AFIX 43 H16 2 0.021141 0.444561 1.135549 11.00000 -1.20000 AFIX 0 C17 1 0.046820 0.382410 1.005864 11.00000 0.02427 0.02768 = 0.02293 0.00266 0.00612 0.00589 AFIX 43 H17 2 0.067348 0.445606 0.995872 11.00000 -1.20000 AFIX 0 C18 1 0.144423 0.550063 0.746655 11.00000 0.01519 0.01978 = 0.02060 0.00007 0.00307 -0.00265 C19 1 0.149108 0.600328 0.845826 11.00000 0.02183 0.02412 = 0.01899 0.00025 0.00319 0.00392 AFIX 43 H19 2 0.160088 0.556491 0.907984 11.00000 -1.20000 AFIX 0 C20 1 0.137851 0.714539 0.855042 11.00000 0.02260 0.02522 = 0.02748 -0.00580 0.00551 0.00180 AFIX 43 H20 2 0.142120 0.748148 0.923561 11.00000 -1.20000 AFIX 0 C21 1 0.120476 0.780354 0.765856 11.00000 0.01732 0.01921 = 0.03726 0.00062 0.00796 -0.00221 C22 1 0.115900 0.728807 0.666958 11.00000 0.03258 0.02137 = 0.03002 0.00837 0.00407 -0.00103 AFIX 43 H22 2 0.104175 0.772129 0.604812 11.00000 -1.20000 AFIX 0 C23 1 0.128033 0.615651 0.656752 11.00000 0.03483 0.02323 = 0.01997 0.00013 0.00386 -0.00164 AFIX 43 H23 2 0.125138 0.582829 0.588109 11.00000 -1.20000 AFIX 0 C24 1 0.105859 0.902623 0.776065 11.00000 0.03420 0.02234 = 0.05211 0.00059 0.01477 0.00237 AFIX 137 H24A 2 0.070096 0.907103 0.782304 11.00000 -1.50000 H24B 2 0.111290 0.944631 0.712996 11.00000 -1.50000 H24C 2 0.126689 0.935617 0.839531 11.00000 -1.50000 AFIX 0 N1 3 0.072916 0.289203 0.854775 11.00000 0.01727 0.02030 = 0.01804 0.00046 0.00547 0.00167 O1 4 0.120274 0.132534 0.915667 11.00000 0.02457 0.02225 = 0.02455 0.00540 0.00468 0.00381 O2 4 0.039158 0.445931 0.759754 11.00000 0.02093 0.02203 = 0.02469 0.00200 0.00444 0.00469 O3 4 0.185458 0.380196 0.831485 11.00000 0.01696 0.01689 = 0.01390 -0.00133 0.00053 0.00202 O4 4 0.243920 0.227050 0.961211 11.00000 0.02796 0.02786 = 0.01764 -0.00370 -0.00186 0.00433 O5 4 0.223868 0.088675 0.838118 11.00000 0.02345 0.01920 = 0.01806 -0.00114 0.00134 0.00567 MOLE 2 C31 1 0.374016 0.751193 0.152391 11.00000 0.01588 0.01672 = 0.02414 0.00300 0.00455 0.00221 C32 1 0.426055 0.899846 0.225892 11.00000 0.01610 0.01875 = 0.01816 0.00290 0.00064 0.00233 C33 1 0.385446 0.890563 0.293546 11.00000 0.01741 0.01946 = 0.01623 0.00225 0.00273 0.00021 AFIX 13 H33 2 0.400340 0.884201 0.370804 11.00000 -1.20000 AFIX 0 C34 1 0.354677 0.784097 0.252597 11.00000 0.01676 0.01926 = 0.01800 0.00354 0.00298 0.00068 AFIX 13 H34 2 0.358313 0.721723 0.306339 11.00000 -1.20000 AFIX 0 C35 1 0.300347 0.831858 0.227001 11.00000 0.01696 0.01763 = 0.01642 0.00432 0.00392 0.00010 C36 1 0.283361 0.862463 0.332610 11.00000 0.01863 0.02692 = 0.01749 0.00006 0.00544 -0.00041 AFIX 23 H36A 2 0.246304 0.873842 0.322527 11.00000 -1.20000 H36B 2 0.293546 0.803524 0.387345 11.00000 -1.20000 AFIX 0 C37 1 0.312293 0.974287 0.361860 11.00000 0.01963 0.02616 = 0.01729 -0.00096 0.00498 0.00113 AFIX 23 H37A 2 0.288760 1.038891 0.361388 11.00000 -1.20000 H37B 2 0.334415 0.969305 0.432511 11.00000 -1.20000 AFIX 0 C38 1 0.343568 0.985223 0.272495 11.00000 0.01650 0.02130 = 0.01307 -0.00070 0.00075 0.00052 C39 1 0.262995 0.763735 0.149679 11.00000 0.01585 0.01899 = 0.02003 0.00268 0.00509 0.00139 C40 1 0.219129 0.586862 0.132620 11.00000 0.02156 0.02383 = 0.02184 0.00185 0.00068 -0.00652 AFIX 23 H40A 2 0.195741 0.627669 0.076485 11.00000 -1.20000 H40B 2 0.198639 0.546016 0.177562 11.00000 -1.20000 AFIX 0 C41 1 0.249820 0.503753 0.082633 11.00000 0.03330 0.02811 = 0.02519 -0.00293 0.00934 -0.00541 AFIX 137 H41A 2 0.270558 0.544481 0.039286 11.00000 -1.50000 H41B 2 0.227150 0.451321 0.037536 11.00000 -1.50000 H41C 2 0.271844 0.461056 0.138357 11.00000 -1.50000 AFIX 0 C42 1 0.445872 0.802137 0.063697 11.00000 0.01519 0.02647 = 0.01951 -0.00254 0.00435 -0.00260 C43 1 0.449926 0.889118 -0.006493 11.00000 0.02216 0.02961 = 0.02720 0.00250 0.00587 -0.00040 AFIX 43 H43 2 0.433297 0.959304 -0.000942 11.00000 -1.20000 AFIX 0 C44 1 0.478705 0.872600 -0.085510 11.00000 0.02767 0.04603 = 0.02436 0.00399 0.00790 -0.00803 AFIX 43 H44 2 0.482333 0.932369 -0.133307 11.00000 -1.20000 AFIX 0 C45 1 0.501998 0.769680 -0.094683 11.00000 0.01841 0.05444 = 0.02525 -0.01214 0.00772 -0.00695 AFIX 43 H45 2 0.521119 0.758447 -0.149475 11.00000 -1.20000 AFIX 0 C46 1 0.497529 0.682725 -0.024075 11.00000 0.01967 0.03860 = 0.03356 -0.01250 0.00424 0.00189 AFIX 43 H46 2 0.513409 0.611854 -0.030790 11.00000 -1.20000 AFIX 0 C47 1 0.469791 0.699255 0.056605 11.00000 0.02088 0.02501 = 0.02793 -0.00368 0.00456 -0.00127 AFIX 43 H47 2 0.467291 0.640617 0.106267 11.00000 -1.20000 AFIX 0 C48 1 0.359987 1.103053 0.250183 11.00000 0.01665 0.01839 = 0.02006 -0.00117 0.00474 0.00244 C49 1 0.343985 1.154232 0.152813 11.00000 0.02445 0.02471 = 0.01947 -0.00119 0.00262 -0.00382 AFIX 43 H49 2 0.323195 1.113425 0.097493 11.00000 -1.20000 AFIX 0 C50 1 0.358057 1.265052 0.135057 11.00000 0.02754 0.02478 = 0.02172 0.00457 0.00333 -0.00193 AFIX 43 H50 2 0.346576 1.298919 0.067656 11.00000 -1.20000 AFIX 0 C51 1 0.388407 1.326796 0.213567 11.00000 0.01769 0.01929 = 0.03165 -0.00010 0.00499 0.00217 C52 1 0.404265 1.275007 0.311528 11.00000 0.03054 0.02362 = 0.02893 -0.00498 -0.00637 -0.00357 AFIX 43 H52 2 0.425072 1.315956 0.366719 11.00000 -1.20000 AFIX 0 C53 1 0.390326 1.164822 0.330294 11.00000 0.03325 0.02559 = 0.02170 0.00166 -0.00311 -0.00061 AFIX 43 H53 2 0.401478 1.131265 0.397962 11.00000 -1.20000 AFIX 0 C54 1 0.404250 1.446300 0.193753 11.00000 0.02970 0.02074 = 0.04369 0.00027 0.00489 -0.00175 AFIX 137 H54A 2 0.389346 1.468801 0.121107 11.00000 -1.50000 H54B 2 0.441212 1.450090 0.202912 11.00000 -1.50000 H54C 2 0.392487 1.497670 0.244364 11.00000 -1.50000 AFIX 0 N31 3 0.416184 0.817784 0.145584 11.00000 0.01645 0.01930 = 0.01975 -0.00029 0.00599 -0.00146 O31 4 0.356556 0.680718 0.087571 11.00000 0.02311 0.02235 = 0.03260 -0.00671 0.00823 -0.00389 O32 4 0.461330 0.964711 0.236995 11.00000 0.01949 0.02500 = 0.02664 -0.00149 0.00618 -0.00455 O33 4 0.309311 0.939819 0.181648 11.00000 0.01799 0.01655 = 0.01509 0.00122 0.00095 -0.00092 O34 4 0.245038 0.791555 0.060637 11.00000 0.03272 0.02739 = 0.02062 0.00606 -0.00421 -0.00604 O35 4 0.252298 0.668026 0.197508 11.00000 0.02149 0.01956 = 0.01882 0.00227 0.00195 -0.00472 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2008src0844m in P2(1)/c REM R1 = 0.0430 for 6968 Fo > 4sig(Fo) and 0.0636 for all 9135 data REM 545 parameters refined using 0 restraints END WGHT 0.0396 1.2784 REM Highest difference peak 0.310, deepest hole -0.224, 1-sigma level 0.044 Q1 1 0.1224 0.2218 0.8026 11.00000 0.05 0.31 Q2 1 0.3271 0.7992 0.2363 11.00000 0.05 0.27 Q3 1 0.1200 0.2852 0.7315 11.00000 0.05 0.26 Q4 1 0.2935 0.8466 0.2773 11.00000 0.05 0.25 Q5 1 0.3674 0.9445 0.2923 11.00000 0.05 0.24