TITL 02SRC221 in P2(1)/n CELL 0.71073 10.5363 15.0361 17.3668 90.000 99.776 90.000 ZERR 4.00 0.0002 0.0003 0.0003 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N P PD I UNIT 108 180 4 4 4 4 MERG 2 OMIT -3.00 55.00 OMIT 2 0 2 OMIT 2 0 8 OMIT 2 2 8 FMAP 2 PLAN 10 SIZE 0.05 0.08 0.10 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.056400 4.124500 EXTI 0.001037 FVAR 0.09808 C1 1 0.053007 0.977660 0.210959 11.00000 0.03434 0.03041 = 0.03342 -0.00350 0.00242 0.00929 AFIX 137 H1A 2 0.006461 1.033500 0.214678 11.00000 -1.50000 H1B 2 0.102043 0.962364 0.262371 11.00000 -1.50000 H1C 2 -0.008666 0.930093 0.193264 11.00000 -1.50000 AFIX 0 C2 1 0.247217 1.058427 0.165466 11.00000 0.03496 0.01598 = 0.03286 -0.00651 -0.01651 -0.00009 AFIX 137 H2A 2 0.301077 1.065165 0.125043 11.00000 -1.50000 H2B 2 0.301709 1.043828 0.215386 11.00000 -1.50000 H2C 2 0.201323 1.114197 0.170734 11.00000 -1.50000 AFIX 0 C3 1 0.102006 1.019492 0.075608 11.00000 0.02557 0.02124 = 0.02561 0.00028 -0.01533 0.00627 AFIX 23 H3A 2 0.075108 1.081987 0.080792 11.00000 -1.20000 H3B 2 0.023589 0.983825 0.057635 11.00000 -1.20000 AFIX 0 C4 1 0.203453 1.013738 0.005113 11.00000 0.02081 0.01785 = 0.02128 -0.00159 -0.01343 -0.00071 C5 1 0.221192 1.079585 -0.051811 11.00000 0.03017 0.02036 = 0.03081 0.00139 -0.01914 0.00144 AFIX 43 H5 2 0.168336 1.131052 -0.054418 11.00000 -1.20000 AFIX 0 C6 1 0.323794 1.074695 -0.112821 11.00000 0.04183 0.01973 = 0.02312 0.00638 -0.01726 -0.00368 AFIX 43 H6 2 0.325039 1.122727 -0.148223 11.00000 -1.20000 AFIX 0 C7 1 0.408789 1.005113 -0.116132 11.00000 0.03411 0.02577 = 0.01434 0.00258 -0.00529 -0.00841 AFIX 43 H7 2 0.469828 1.001999 -0.150503 11.00000 -1.20000 AFIX 0 C8 1 0.390803 0.938218 -0.059700 11.00000 0.02384 0.01480 = 0.01893 -0.00219 -0.01003 -0.00056 AFIX 43 H8 2 0.444625 0.887261 -0.057375 11.00000 -1.20000 AFIX 0 C9 1 0.286989 0.940458 0.001287 11.00000 0.02153 0.01154 = 0.01693 -0.00048 -0.01406 -0.00166 C10 1 0.259549 0.736021 -0.063379 11.00000 0.01855 0.01438 = 0.01521 -0.00102 -0.00980 0.00120 AFIX 13 H10 2 0.310065 0.787600 -0.078404 11.00000 -1.20000 AFIX 0 C11 1 0.123325 0.768187 -0.070125 11.00000 0.02794 0.02152 = 0.01677 -0.00755 -0.01350 0.00932 AFIX 23 H11A 2 0.113994 0.819776 -0.036108 11.00000 -1.20000 H11B 2 0.061728 0.720579 -0.062528 11.00000 -1.20000 AFIX 0 C12 1 0.118902 0.793127 -0.154811 11.00000 0.03534 0.02350 = 0.02037 -0.00649 -0.01885 0.01208 AFIX 23 H12A 2 0.177257 0.844306 -0.157099 11.00000 -1.20000 H12B 2 0.030481 0.813113 -0.176387 11.00000 -1.20000 AFIX 0 C13 1 0.158184 0.715553 -0.210057 11.00000 0.03017 0.02496 = 0.01931 -0.00436 -0.01802 0.00672 AFIX 23 H13A 2 0.097221 0.665980 -0.207452 11.00000 -1.20000 H13B 2 0.139901 0.738631 -0.264198 11.00000 -1.20000 AFIX 0 C14 1 0.287390 0.675912 -0.199815 11.00000 0.02528 0.02158 = 0.01671 -0.00536 -0.00824 0.00244 AFIX 23 H14A 2 0.354311 0.719072 -0.208806 11.00000 -1.20000 H14B 2 0.290970 0.622404 -0.232596 11.00000 -1.20000 AFIX 0 C15 1 0.293864 0.653739 -0.114573 11.00000 0.02375 0.01642 = 0.01789 -0.00346 -0.01201 0.00304 AFIX 23 H15A 2 0.381785 0.632667 -0.093126 11.00000 -1.20000 H15B 2 0.233325 0.604457 -0.109901 11.00000 -1.20000 AFIX 0 C16 1 0.174608 0.654383 0.096944 11.00000 0.01832 0.01598 = 0.01620 -0.00012 -0.00837 0.00035 AFIX 13 H16 2 0.230243 0.645994 0.149112 11.00000 -1.20000 AFIX 0 C17 1 0.168491 0.560363 0.062650 11.00000 0.02271 0.01407 = 0.02339 -0.00211 -0.01126 -0.00169 AFIX 23 H17A 2 0.256128 0.537365 0.061300 11.00000 -1.20000 H17B 2 0.118670 0.559887 0.008915 11.00000 -1.20000 AFIX 0 C18 1 0.094162 0.498342 0.123147 11.00000 0.02696 0.01634 = 0.02517 0.00149 -0.01264 -0.00050 AFIX 23 H18A 2 0.074714 0.439923 0.097560 11.00000 -1.20000 H18B 2 0.158012 0.487371 0.170980 11.00000 -1.20000 AFIX 0 C19 1 -0.041527 0.533564 0.152160 11.00000 0.02685 0.01770 = 0.02254 0.00526 -0.01114 -0.00392 AFIX 23 H19A 2 -0.113457 0.527746 0.107672 11.00000 -1.20000 H19B 2 -0.060203 0.493654 0.194178 11.00000 -1.20000 AFIX 0 C20 1 -0.038764 0.629480 0.182049 11.00000 0.02384 0.01990 = 0.02309 -0.00054 -0.00569 -0.00097 AFIX 23 H20A 2 0.008713 0.632950 0.236284 11.00000 -1.20000 H20B 2 -0.127427 0.651736 0.181176 11.00000 -1.20000 AFIX 0 C21 1 0.037115 0.690647 0.120951 11.00000 0.01972 0.01388 = 0.02666 -0.00045 -0.00655 0.00049 AFIX 23 H21A 2 -0.024609 0.699103 0.071766 11.00000 -1.20000 H21B 2 0.054091 0.750180 0.144832 11.00000 -1.20000 AFIX 0 C22 1 0.447178 0.678075 0.031100 11.00000 0.02030 0.01227 = 0.01949 -0.00035 -0.01292 0.00466 AFIX 13 H22 2 0.424991 0.621268 0.001970 11.00000 -1.20000 AFIX 0 C23 1 0.483863 0.654331 0.109853 11.00000 0.02286 0.02775 = 0.01770 0.00510 -0.01005 0.00066 AFIX 23 H23A 2 0.420952 0.614324 0.128573 11.00000 -1.20000 H23B 2 0.501065 0.706607 0.144721 11.00000 -1.20000 AFIX 0 C24 1 0.612630 0.603926 0.097688 11.00000 0.02456 0.02555 = 0.02948 0.00511 -0.01690 0.00606 AFIX 23 H24A 2 0.587207 0.548031 0.069058 11.00000 -1.20000 H24B 2 0.659841 0.587142 0.149898 11.00000 -1.20000 AFIX 0 C25 1 0.717796 0.658771 0.049381 11.00000 0.01766 0.03287 = 0.02779 0.00385 -0.01340 0.00702 AFIX 23 H25A 2 0.744896 0.713391 0.079572 11.00000 -1.20000 H25B 2 0.795294 0.620837 0.052460 11.00000 -1.20000 AFIX 0 C26 1 0.682139 0.684271 -0.028944 11.00000 0.01843 0.02827 = 0.02631 0.00628 -0.00814 0.00345 AFIX 23 H26A 2 0.666345 0.632680 -0.064708 11.00000 -1.20000 H26B 2 0.745371 0.725027 -0.046414 11.00000 -1.20000 AFIX 0 C27 1 0.552527 0.733603 -0.018020 11.00000 0.01676 0.02177 = 0.02166 0.00047 -0.01209 0.00124 AFIX 23 H27A 2 0.505404 0.749121 -0.070574 11.00000 -1.20000 H27B 2 0.576477 0.790168 0.009866 11.00000 -1.20000 AFIX 0 N1 3 0.158194 0.990141 0.144421 11.00000 0.02453 0.01436 = 0.02217 -0.00223 -0.01057 -0.00039 P1 4 0.288179 0.733459 0.038928 11.00000 0.01674 0.01137 = 0.01529 -0.00082 -0.00899 0.00088 PD1 5 0.256343 0.867122 0.099643 11.00000 0.01924 0.01061 = 0.01383 -0.00081 -0.00795 -0.00007 I1 6 0.262678 0.805371 0.245093 11.00000 0.04492 0.01873 = 0.01665 -0.00003 -0.01330 0.00192 HKLF 4 REM 02SRC221 in P2(1)/n REM R1 = 0.0385 for 4549 Fo > 4sig(Fo) and 0.0513 for all 5499 data REM 283 parameters refined using 0 restraints END WGHT 0.0512 3.7701 REM Highest difference peak 1.100, deepest hole -1.264, 1-sigma level 0.138 Q1 1 0.2467 0.4419 0.2498 11.00000 0.05 0.91 Q2 1 0.2560 0.7438 0.1010 11.00000 0.05 0.86 Q3 1 0.7308 0.6237 -0.0972 11.00000 0.05 0.82 Q4 1 0.7258 0.6987 0.0549 11.00000 0.05 0.81 Q5 1 0.2482 0.8067 -0.0457 11.00000 0.05 0.77 Q6 1 0.2626 0.5226 0.1019 11.00000 0.05 0.65 Q7 1 0.3149 0.8776 0.0554 11.00000 0.05 0.62 Q8 1 -0.1072 0.4921 0.2062 11.00000 0.05 0.56 Q9 1 0.2655 0.5320 0.0305 11.00000 0.05 0.56 Q10 1 0.1759 0.8969 0.1449 11.00000 0.05 0.53