TITL 02SRC110 in P2(1) CELL 0.71073 9.2892 9.6862 16.7860 90.000 92.111 90.000 ZERR 2.00 0.0002 0.0002 0.0006 0.000 0.001 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O F P S PD UNIT 56 90 2 6 6 2 2 2 MERG 2 OMIT -3.00 55.00 OMIT 3 -7 5 OMIT 3 -8 7 OMIT 4 -8 6 FMAP 2 PLAN 10 SIZE 0.02 0.05 0.28 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.040900 EXTI 0.002850 FVAR 0.27182 C1 1 1.011449 0.711473 0.762071 11.00000 0.03810 0.02437 = 0.09061 -0.00111 -0.03284 -0.00229 C2 1 0.840594 0.505977 0.541250 11.00000 0.07213 0.04057 = 0.03879 0.02436 -0.00045 -0.01098 AFIX 137 H2A 2 0.919055 0.549604 0.572716 11.00000 -1.50000 H2B 2 0.748266 0.545006 0.556523 11.00000 -1.50000 H2C 2 0.853986 0.522985 0.484451 11.00000 -1.50000 AFIX 0 C3 1 0.984972 0.298905 0.539072 11.00000 0.01949 0.06884 = 0.02754 -0.00862 0.01003 0.00053 AFIX 137 H3A 2 1.006465 0.317396 0.483356 11.00000 -1.50000 H3B 2 0.984690 0.199008 0.548313 11.00000 -1.50000 H3C 2 1.058548 0.342209 0.574165 11.00000 -1.50000 AFIX 0 C4 1 0.728966 0.289442 0.503609 11.00000 0.02587 0.05355 = 0.01508 0.00204 0.00100 -0.00088 AFIX 23 H4A 2 0.762514 0.283489 0.448415 11.00000 -1.20000 H4B 2 0.639070 0.344394 0.502971 11.00000 -1.20000 AFIX 0 C5 1 0.701808 0.148413 0.535204 11.00000 0.01506 0.04226 = 0.01991 -0.00437 0.00441 0.00333 C6 1 0.672055 0.033941 0.486489 11.00000 0.02003 0.06560 = 0.01863 -0.01389 -0.00146 -0.00364 AFIX 43 H6 2 0.665332 0.044882 0.430234 11.00000 -1.20000 AFIX 0 C7 1 0.652440 -0.094584 0.519605 11.00000 0.02085 0.05132 = 0.03227 -0.02267 0.00177 -0.00366 AFIX 43 H7 2 0.631260 -0.171792 0.486296 11.00000 -1.20000 AFIX 0 C8 1 0.663637 -0.110816 0.601206 11.00000 0.02507 0.03303 = 0.03456 -0.01403 0.00133 0.00356 AFIX 43 H8 2 0.651733 -0.199576 0.624123 11.00000 -1.20000 AFIX 0 C9 1 0.692441 0.003053 0.650125 11.00000 0.02311 0.02231 = 0.02283 -0.00761 -0.00111 0.00564 AFIX 43 H9 2 0.700249 -0.009368 0.706257 11.00000 -1.20000 AFIX 0 C10 1 0.709852 0.133568 0.618614 11.00000 0.01387 0.02601 = 0.01742 -0.00082 0.00024 0.00183 C11 1 0.610168 0.457052 0.819994 11.00000 0.01840 0.01783 = 0.01725 -0.00021 0.00381 -0.00329 AFIX 13 H11 2 0.707492 0.501253 0.823293 11.00000 -1.20000 AFIX 0 C12 1 0.522154 0.543725 0.759666 11.00000 0.02999 0.02249 = 0.02462 -0.00037 0.00296 0.00581 AFIX 23 H12A 2 0.422147 0.508400 0.755585 11.00000 -1.20000 H12B 2 0.564186 0.535506 0.706527 11.00000 -1.20000 AFIX 0 C13 1 0.520719 0.695897 0.784873 11.00000 0.04180 0.02160 = 0.03308 0.00601 0.00275 0.00895 AFIX 23 H13A 2 0.619642 0.733661 0.783599 11.00000 -1.20000 H13B 2 0.459060 0.749089 0.746554 11.00000 -1.20000 AFIX 0 C14 1 0.464307 0.712710 0.868313 11.00000 0.03230 0.01766 = 0.04238 -0.00957 0.00684 0.00431 AFIX 23 H14A 2 0.470712 0.810908 0.884412 11.00000 -1.20000 H14B 2 0.361791 0.684771 0.868325 11.00000 -1.20000 AFIX 0 C15 1 0.550810 0.625212 0.927296 11.00000 0.03298 0.02146 = 0.02495 -0.00937 0.00384 -0.00197 AFIX 23 H15A 2 0.510360 0.635222 0.980736 11.00000 -1.20000 H15B 2 0.651419 0.659055 0.930529 11.00000 -1.20000 AFIX 0 C16 1 0.550306 0.472971 0.904117 11.00000 0.03024 0.01995 = 0.01808 -0.00565 0.01028 0.00002 AFIX 23 H16A 2 0.450842 0.436344 0.904560 11.00000 -1.20000 H16B 2 0.610523 0.419731 0.943101 11.00000 -1.20000 AFIX 0 C17 1 0.720946 0.191799 0.873442 11.00000 0.01751 0.01759 = 0.01223 -0.00162 0.00081 -0.00245 AFIX 13 H17 2 0.654455 0.209860 0.917785 11.00000 -1.20000 AFIX 0 C18 1 0.866781 0.255004 0.898997 11.00000 0.02434 0.02012 = 0.03121 0.00806 -0.00891 -0.00497 AFIX 23 H18A 2 0.937681 0.236446 0.857706 11.00000 -1.20000 H18B 2 0.856678 0.356297 0.904339 11.00000 -1.20000 AFIX 0 C19 1 0.920756 0.193686 0.978471 11.00000 0.04054 0.02487 = 0.03384 0.00421 -0.02150 -0.00428 AFIX 23 H19A 2 1.017527 0.231480 0.992224 11.00000 -1.20000 H19B 2 0.855334 0.222303 1.020688 11.00000 -1.20000 AFIX 0 C20 1 0.929294 0.036868 0.976892 11.00000 0.02795 0.02561 = 0.02446 0.00767 -0.00940 -0.00046 AFIX 23 H20A 2 0.954370 0.002261 1.031136 11.00000 -1.20000 H20B 2 1.006279 0.007910 0.941224 11.00000 -1.20000 AFIX 0 C21 1 0.786451 -0.025910 0.947754 11.00000 0.02800 0.01692 = 0.02396 0.00638 0.00090 -0.00132 AFIX 23 H21A 2 0.712451 -0.007911 0.987426 11.00000 -1.20000 H21B 2 0.797434 -0.127153 0.942645 11.00000 -1.20000 AFIX 0 C22 1 0.736730 0.034413 0.867468 11.00000 0.02250 0.02076 = 0.02474 -0.00068 -0.00583 0.00119 AFIX 23 H22A 2 0.643073 -0.006859 0.850437 11.00000 -1.20000 H22B 2 0.807639 0.011532 0.826885 11.00000 -1.20000 AFIX 0 C23 1 0.469420 0.188352 0.764904 11.00000 0.02050 0.01823 = 0.01901 -0.00422 -0.00532 -0.00116 AFIX 13 H23 2 0.496311 0.089560 0.756617 11.00000 -1.20000 AFIX 0 C24 1 0.390060 0.231392 0.687455 11.00000 0.02409 0.03484 = 0.01973 -0.00247 -0.00363 0.00111 AFIX 23 H24A 2 0.348620 0.324781 0.693617 11.00000 -1.20000 H24B 2 0.458470 0.234517 0.643640 11.00000 -1.20000 AFIX 0 C25 1 0.269635 0.127976 0.667047 11.00000 0.03097 0.03702 = 0.04885 -0.01946 -0.02236 0.01197 AFIX 23 H25A 2 0.312141 0.036000 0.657475 11.00000 -1.20000 H25B 2 0.217183 0.157385 0.617512 11.00000 -1.20000 AFIX 0 C26 1 0.164449 0.117818 0.734434 11.00000 0.01980 0.02456 = 0.07524 0.00081 -0.01565 -0.00690 AFIX 23 H26A 2 0.113111 0.206753 0.739608 11.00000 -1.20000 H26B 2 0.092019 0.045439 0.721573 11.00000 -1.20000 AFIX 0 C27 1 0.242448 0.083349 0.812610 11.00000 0.02204 0.04046 = 0.06625 0.01655 -0.00302 -0.01160 AFIX 23 H27A 2 0.282938 -0.010971 0.809593 11.00000 -1.20000 H27B 2 0.172959 0.084592 0.855927 11.00000 -1.20000 AFIX 0 C28 1 0.364081 0.185692 0.832268 11.00000 0.01827 0.03506 = 0.02392 0.00507 -0.00025 -0.00655 AFIX 23 H28A 2 0.323390 0.279078 0.839691 11.00000 -1.20000 H28B 2 0.415206 0.158179 0.882574 11.00000 -1.20000 AFIX 0 N1 3 0.841305 0.356657 0.556325 11.00000 0.02095 0.03802 = 0.02071 0.00575 0.00533 -0.00230 O1 4 0.884267 0.490407 0.724168 11.00000 0.02150 0.02456 = 0.03824 -0.00652 0.01147 -0.00740 O2 4 1.124904 0.523302 0.676238 11.00000 0.02489 0.08925 = 0.03432 -0.01081 0.01372 -0.01315 O3 4 1.095294 0.476449 0.815595 11.00000 0.04441 0.03478 = 0.04266 0.01592 -0.00453 -0.00311 F1 5 0.954181 0.775696 0.698213 11.00000 0.08728 0.03137 = 0.16244 0.03677 -0.07725 -0.00894 F2 5 0.926754 0.732474 0.822577 11.00000 0.06517 0.08935 = 0.12974 -0.08185 -0.01618 0.03322 F3 5 1.137423 0.770193 0.779911 11.00000 0.06155 0.02823 = 0.16360 0.00367 -0.06216 -0.01456 P1 6 0.642084 0.278514 0.784514 11.00000 0.01480 0.01706 = 0.01204 -0.00106 0.00094 0.00058 S1 7 1.034022 0.529780 0.742590 11.00000 0.02146 0.01886 = 0.02727 -0.00041 0.00656 -0.00204 PD1 8 0.775371 0.305599 0.673880 11.00000 0.01684 0.01858 = 0.01394 0.00088 0.00326 0.00250 HKLF 4 REM 02SRC110 in P2(1) REM R1 = 0.0341 for 5824 Fo > 4sig(Fo) and 0.0420 for all 6436 data REM 346 parameters refined using 1 restraints END WGHT 0.0205 0.0000 REM Highest difference peak 0.801, deepest hole -0.762, 1-sigma level 0.078 Q1 1 0.6738 0.3081 0.9782 11.00000 0.05 0.80 Q2 1 0.7767 -0.0964 0.6769 11.00000 0.05 0.69 Q3 1 0.4901 0.0315 0.3977 11.00000 0.05 0.48 Q4 1 0.7801 -0.2856 0.6788 11.00000 0.05 0.41 Q5 1 0.8766 0.3045 0.6167 11.00000 0.05 0.37 Q6 1 0.6861 0.2027 0.6479 11.00000 0.05 0.37 Q7 1 0.6654 0.3049 0.7276 11.00000 0.05 0.36 Q8 1 1.0513 0.6645 0.7468 11.00000 0.05 0.36 Q9 1 0.4021 0.5224 0.9129 11.00000 0.05 0.35 Q10 1 0.9068 0.2857 0.5612 11.00000 0.05 0.35