TITL 02SRC310 in P2(1)/c CELL 0.71073 13.9569 14.6122 20.0025 90.000 98.683 90.000 ZERR 4.00 0.0002 0.0002 0.0004 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H P CL FE RU UNIT 172 152 8 24 4 4 MERG 2 OMIT -3.00 55.00 OMIT 4 4 5 FMAP 2 PLAN 10 SIZE 0.06 0.14 0.18 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.043200 2.974700 FVAR 0.11393 C1 1 0.906463 0.479574 0.095202 11.00000 0.02009 0.01936 = 0.01945 -0.00060 0.00856 0.00320 C2 1 0.858814 0.507650 0.029355 11.00000 0.03123 0.02415 = 0.01898 -0.00023 0.00681 0.00532 AFIX 43 H2 2 0.808623 0.475284 0.001750 11.00000 -1.20000 AFIX 0 C3 1 0.900047 0.592214 0.012951 11.00000 0.04297 0.02711 = 0.02555 0.00812 0.02038 0.01085 AFIX 43 H3 2 0.882062 0.625968 -0.027593 11.00000 -1.20000 AFIX 0 C4 1 0.971681 0.617379 0.066659 11.00000 0.02690 0.02470 = 0.03716 0.00342 0.01907 0.00193 AFIX 43 H4 2 1.010437 0.671037 0.068602 11.00000 -1.20000 AFIX 0 C5 1 0.976617 0.549325 0.117620 11.00000 0.01667 0.02148 = 0.03059 0.00027 0.00918 0.00199 AFIX 43 H5 2 1.019089 0.549766 0.159475 11.00000 -1.20000 AFIX 0 C6 1 0.743679 0.591673 0.164176 11.00000 0.01738 0.01772 = 0.01985 0.00101 0.00493 0.00402 C7 1 0.698258 0.629896 0.101099 11.00000 0.01738 0.02184 = 0.02218 0.00371 0.00180 0.00531 AFIX 43 H7 2 0.644653 0.604417 0.072169 11.00000 -1.20000 AFIX 0 C9 1 0.820525 0.727600 0.144835 11.00000 0.02681 0.01522 = 0.02841 0.00028 0.00891 0.00161 AFIX 43 H9 2 0.863521 0.778374 0.149973 11.00000 -1.20000 AFIX 0 C10 1 0.819376 0.654647 0.191580 11.00000 0.02147 0.01871 = 0.01724 -0.00112 0.00426 0.00372 AFIX 43 H10 2 0.861038 0.648335 0.233500 11.00000 -1.20000 AFIX 0 C11 1 0.815248 0.299167 0.084121 11.00000 0.01574 0.01967 = 0.01951 -0.00237 -0.00027 0.00497 C12 1 0.747063 0.244228 0.108790 11.00000 0.02194 0.02189 = 0.02164 -0.00212 0.00062 0.00093 AFIX 43 H12 2 0.740441 0.246619 0.155334 11.00000 -1.20000 AFIX 0 C13 1 0.688678 0.185907 0.065476 11.00000 0.02053 0.02475 = 0.04426 -0.00530 0.00002 0.00238 AFIX 43 H13 2 0.641920 0.148834 0.082506 11.00000 -1.20000 AFIX 0 C14 1 0.698021 0.181448 -0.001631 11.00000 0.03185 0.03073 = 0.04105 -0.01317 -0.01387 0.00795 AFIX 43 H14 2 0.657553 0.141558 -0.030942 11.00000 -1.20000 AFIX 0 C15 1 0.766467 0.235053 -0.026976 11.00000 0.04018 0.03370 = 0.02192 -0.00921 -0.00597 0.01124 AFIX 43 H15 2 0.772861 0.231824 -0.073532 11.00000 -1.20000 AFIX 0 C16 1 0.825442 0.293298 0.015861 11.00000 0.02767 0.02524 = 0.01943 -0.00274 -0.00048 0.00576 AFIX 43 H16 2 0.872929 0.329321 -0.001280 11.00000 -1.20000 AFIX 0 C17 1 1.012414 0.324992 0.148432 11.00000 0.01623 0.01978 = 0.01601 0.00079 0.00457 0.00092 C18 1 1.090479 0.368276 0.187781 11.00000 0.01931 0.02018 = 0.02580 -0.00281 0.00197 0.00159 AFIX 43 H18 2 1.079847 0.422292 0.212055 11.00000 -1.20000 AFIX 0 C19 1 1.183255 0.333156 0.191732 11.00000 0.01889 0.02212 = 0.03068 0.00170 -0.00020 -0.00283 AFIX 43 H19 2 1.236096 0.363981 0.217797 11.00000 -1.20000 AFIX 0 C20 1 1.199406 0.253378 0.157905 11.00000 0.01795 0.02656 = 0.02552 0.00446 0.00408 0.00574 AFIX 43 H20 2 1.263206 0.229667 0.160262 11.00000 -1.20000 AFIX 0 C21 1 1.122238 0.208554 0.120757 11.00000 0.02703 0.02181 = 0.02532 -0.00286 0.00527 0.00543 AFIX 43 H21 2 1.132907 0.153045 0.098276 11.00000 -1.20000 AFIX 0 C22 1 1.028964 0.243807 0.115884 11.00000 0.02138 0.01987 = 0.02075 -0.00017 0.00186 0.00154 AFIX 43 H22 2 0.976313 0.212264 0.090193 11.00000 -1.20000 AFIX 0 C23 1 0.611986 0.439493 0.148261 11.00000 0.01819 0.01502 = 0.02303 0.00156 -0.00232 0.00214 C24 1 0.616939 0.428654 0.079547 11.00000 0.02387 0.02189 = 0.02332 0.00055 -0.00168 0.00437 AFIX 43 H24 2 0.671813 0.450960 0.061716 11.00000 -1.20000 AFIX 0 C25 1 0.543149 0.385949 0.037149 11.00000 0.04095 0.02546 = 0.02533 0.00244 -0.01083 0.00080 AFIX 43 H25 2 0.546870 0.379888 -0.009676 11.00000 -1.20000 AFIX 0 C26 1 0.464380 0.352255 0.062797 11.00000 0.03843 0.02601 = 0.03739 0.00616 -0.01648 -0.01013 AFIX 43 H26 2 0.413707 0.322690 0.033636 11.00000 -1.20000 AFIX 0 C27 1 0.458454 0.361115 0.130664 11.00000 0.02562 0.03339 = 0.03896 0.00997 -0.00499 -0.01206 AFIX 43 H27 2 0.403831 0.337374 0.148048 11.00000 -1.20000 AFIX 0 C28 1 0.531775 0.404492 0.173742 11.00000 0.02661 0.02309 = 0.02631 0.00416 -0.00013 -0.00236 AFIX 43 H28 2 0.527374 0.410349 0.220482 11.00000 -1.20000 AFIX 0 C29 1 0.657270 0.539003 0.274175 11.00000 0.01479 0.01479 = 0.02790 0.00060 0.00936 -0.00316 C30 1 0.575838 0.594323 0.257998 11.00000 0.01868 0.02134 = 0.02567 0.00222 0.00610 -0.00045 AFIX 43 H30 2 0.548901 0.603477 0.211966 11.00000 -1.20000 AFIX 0 C31 1 0.533588 0.636353 0.308886 11.00000 0.01928 0.02140 = 0.04112 -0.00036 0.01145 0.00239 AFIX 43 H31 2 0.478313 0.674382 0.297558 11.00000 -1.20000 AFIX 0 C32 1 0.572513 0.622482 0.376177 11.00000 0.02519 0.02260 = 0.03217 -0.00652 0.01392 -0.00462 AFIX 43 H32 2 0.543218 0.650273 0.410975 11.00000 -1.20000 AFIX 0 C33 1 0.653911 0.568245 0.392636 11.00000 0.02573 0.02447 = 0.02245 -0.00584 0.00814 -0.00765 AFIX 43 H33 2 0.680470 0.559133 0.438744 11.00000 -1.20000 AFIX 0 C34 1 0.697051 0.527000 0.342051 11.00000 0.01748 0.01770 = 0.02187 -0.00060 0.00419 -0.00263 AFIX 43 H34 2 0.753564 0.490660 0.353613 11.00000 -1.20000 AFIX 0 C35 1 0.916067 0.462513 0.273551 11.00000 0.01882 0.01627 = 0.01675 0.00092 0.00463 0.00396 C36 1 0.977837 0.457422 0.339226 11.00000 0.01744 0.01826 = 0.01718 -0.00227 0.00250 0.00005 C37 1 1.056157 0.518077 0.352149 11.00000 0.02953 0.02627 = 0.02364 0.00148 0.00266 -0.00852 AFIX 43 H37 2 1.065846 0.562884 0.319412 11.00000 -1.20000 AFIX 0 C38 1 1.119502 0.513096 0.412340 11.00000 0.03416 0.05034 = 0.03030 0.00158 -0.00874 -0.02303 AFIX 43 H38 2 1.173683 0.553096 0.420319 11.00000 -1.20000 AFIX 0 C39 1 1.103839 0.450341 0.460349 11.00000 0.03932 0.04897 = 0.02570 0.00429 -0.01306 -0.01515 AFIX 43 H39 2 1.147249 0.447563 0.501732 11.00000 -1.20000 AFIX 0 C40 1 1.025952 0.390959 0.449640 11.00000 0.04072 0.03225 = 0.01815 0.00550 -0.00099 -0.00715 AFIX 43 H40 2 1.015640 0.348211 0.483624 11.00000 -1.20000 AFIX 0 C41 1 0.963278 0.394069 0.389375 11.00000 0.02650 0.02645 = 0.01759 0.00015 0.00155 -0.00704 AFIX 43 H41 2 0.909932 0.353050 0.381796 11.00000 -1.20000 AFIX 0 C42 1 0.248092 0.582012 0.176871 11.00000 0.02931 0.02855 = 0.06485 0.00331 0.00636 0.00631 AFIX 23 H42A 2 0.191427 0.545556 0.156316 11.00000 -1.20000 H42B 2 0.228678 0.647237 0.174847 11.00000 -1.20000 AFIX 0 C43 1 0.526615 0.900668 0.144838 11.00000 0.03720 0.03833 = 0.03897 0.00498 0.00917 0.00728 AFIX 23 H43A 2 0.541850 0.955253 0.173815 11.00000 -1.20000 H43B 2 0.455569 0.891354 0.138731 11.00000 -1.20000 AFIX 0 C8 1 0.746909 0.711874 0.089412 11.00000 0.02691 0.01990 = 0.02404 0.00610 0.00776 0.00609 AFIX 43 H8 2 0.732483 0.750006 0.050734 11.00000 -1.20000 AFIX 0 P1 3 0.890952 0.375355 0.142123 11.00000 0.01481 0.01647 = 0.01406 -0.00066 0.00220 0.00116 P2 3 0.713431 0.487917 0.205854 11.00000 0.01476 0.01663 = 0.01477 0.00031 0.00227 0.00000 CL1 4 0.913550 0.235306 0.268198 11.00000 0.02270 0.01836 = 0.02431 0.00388 0.00377 0.00412 CL2 4 0.702379 0.314929 0.297978 11.00000 0.02179 0.02327 = 0.02275 0.00645 0.00784 0.00088 CL3 4 0.279598 0.549469 0.262852 11.00000 0.05494 0.03648 = 0.05839 -0.00584 -0.00277 -0.00012 CL4 4 0.341313 0.566900 0.129725 11.00000 0.04557 0.13929 = 0.06157 -0.02256 0.00303 0.04338 CL5 4 0.583660 0.805399 0.185738 11.00000 0.04887 0.03792 = 0.04768 0.00681 0.01437 0.01758 CL6 4 0.562219 0.921269 0.065340 11.00000 0.07463 0.06323 = 0.04704 0.01528 0.02919 0.01794 FE1 5 0.841994 0.603988 0.100552 11.00000 0.01917 0.01801 = 0.01729 0.00290 0.00616 0.00242 RU1 6 0.825958 0.374963 0.239270 11.00000 0.01462 0.01546 = 0.01307 0.00099 0.00196 0.00065 H35 2 0.925034 0.512985 0.252233 11.00000 0.01827 HKLF 4 REM 02SRC310 in P2(1)/c REM R1 = 0.0385 for 7133 Fo > 4sig(Fo) and 0.0595 for all 9187 data REM 482 parameters refined using 0 restraints END WGHT 0.0427 3.0480 REM Highest difference peak 1.126, deepest hole -1.262, 1-sigma level 0.101 Q1 1 0.2389 0.5393 0.1344 11.00000 0.05 1.13 Q2 1 0.5221 0.7925 0.1439 11.00000 0.05 0.94 Q3 1 0.6237 0.9378 0.0818 11.00000 0.05 0.71 Q4 1 0.7579 0.3766 0.3342 11.00000 0.05 0.56 Q5 1 1.1796 0.3774 0.2613 11.00000 0.05 0.55 Q6 1 0.3469 0.5866 0.1240 11.00000 0.05 0.53 Q7 1 1.1523 0.6490 0.3990 11.00000 0.05 0.47 Q8 1 0.1773 0.4967 0.2609 11.00000 0.05 0.46 Q9 1 0.5430 0.9431 0.0621 11.00000 0.05 0.45 Q10 1 0.5518 0.8755 0.0561 11.00000 0.05 0.43