TITL 03src0662 in P-1 CELL 0.71073 9.5060 9.9913 13.4646 71.383 87.972 62.935 ZERR 2.00 0.0003 0.0005 0.0008 0.002 0.003 0.003 LATT 1 SFAC C H B N F UNIT 38 62 2 4 8 MERG 2 OMIT -3.00 55.00 OMIT 1 1 2 OMIT -3 -3 3 ISOR $F FMAP 2 PLAN 10 SIZE 0.06 0.28 0.60 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.125500 0.134800 EXTI 0.047264 FVAR 1.21011 0.81690 MOLE 1 C1 1 0.874499 0.442971 0.375792 11.00000 0.08288 0.06829 = 0.06919 -0.02344 0.01056 -0.03930 AFIX 43 H1 2 0.826374 0.375977 0.382530 11.00000 -1.20000 AFIX 0 C2 1 0.905269 0.653158 0.358434 11.00000 0.06886 0.06290 = 0.05552 -0.02229 0.01090 -0.03112 C3 1 0.886384 0.801769 0.351302 11.00000 0.10128 0.06924 = 0.07056 -0.02557 0.01100 -0.03558 AFIX 43 H3 2 0.784904 0.889284 0.346994 11.00000 -1.20000 AFIX 0 C4 1 1.024434 0.813884 0.350888 11.00000 0.15112 0.10521 = 0.09083 -0.03496 0.02171 -0.08772 AFIX 43 H4 2 1.018049 0.913046 0.347295 11.00000 -1.20000 AFIX 0 C5 1 1.171776 0.688707 0.355449 11.00000 0.12095 0.14213 = 0.09650 -0.04387 0.02361 -0.09341 AFIX 43 H5 2 1.262885 0.705046 0.353962 11.00000 -1.20000 AFIX 0 C6 1 1.191468 0.542626 0.362004 11.00000 0.07290 0.11752 = 0.07368 -0.03049 0.00721 -0.04232 AFIX 43 H6 2 1.293467 0.456426 0.365315 11.00000 -1.20000 AFIX 0 C7 1 1.052378 0.526616 0.363591 11.00000 0.06505 0.07065 = 0.05361 -0.02106 0.00615 -0.02692 C8 1 0.623491 0.687482 0.361685 11.00000 0.06245 0.09925 = 0.09833 -0.03982 0.01896 -0.02698 AFIX 23 H8A 2 0.600076 0.760809 0.402105 11.00000 -1.20000 H8B 2 0.579534 0.613461 0.395221 11.00000 -1.20000 AFIX 0 C9 1 0.543666 0.782973 0.249725 11.00000 0.06759 0.08893 = 0.10786 -0.03307 0.00420 -0.02078 AFIX 23 H9A 2 0.429429 0.851654 0.251293 11.00000 -1.20000 H9B 2 0.590759 0.854235 0.216478 11.00000 -1.20000 AFIX 0 C10 1 0.556073 0.687795 0.182915 11.00000 0.09345 0.09538 = 0.09698 -0.01953 -0.00634 -0.03592 AFIX 23 H10A 2 0.509035 0.616501 0.216214 11.00000 -1.20000 H10B 2 0.670323 0.619124 0.181376 11.00000 -1.20000 AFIX 0 C11 1 0.475147 0.784380 0.069281 11.00000 0.11612 0.09927 = 0.11635 -0.02514 -0.00748 -0.04608 AFIX 23 H11A 2 0.361470 0.854484 0.071252 11.00000 -1.20000 H11B 2 0.523445 0.854525 0.036071 11.00000 -1.20000 AFIX 0 C12 1 0.483206 0.694294 0.002268 11.00000 0.17420 0.12894 = 0.11305 -0.03593 -0.00947 -0.07084 AFIX 23 H12A 2 0.429985 0.628234 0.033514 11.00000 -1.20000 H12B 2 0.596664 0.620280 0.003076 11.00000 -1.20000 AFIX 0 C13 1 0.409863 0.790245 -0.111317 11.00000 0.21448 0.17718 = 0.10853 -0.02009 -0.01309 -0.11169 AFIX 137 H13A 2 0.295359 0.857901 -0.114064 11.00000 -1.50000 H13B 2 0.426522 0.717507 -0.150236 11.00000 -1.50000 H13C 2 0.460056 0.857667 -0.143446 11.00000 -1.50000 AFIX 0 C14 1 1.151011 0.236147 0.380534 11.00000 0.10590 0.06549 = 0.07947 -0.02787 -0.00146 -0.00744 AFIX 23 H14A 2 1.111408 0.157932 0.412704 11.00000 -1.20000 H14B 2 1.247085 0.205778 0.426698 11.00000 -1.20000 AFIX 0 C15 1 1.195175 0.229126 0.273617 11.00000 0.10956 0.08285 = 0.09722 -0.04522 0.00701 -0.00795 AFIX 23 H15A 2 1.227128 0.313020 0.239864 11.00000 -1.20000 H15B 2 1.288740 0.124368 0.282757 11.00000 -1.20000 AFIX 0 C16 1 1.066540 0.250823 0.202163 11.00000 0.13820 0.11383 = 0.09501 -0.04888 0.02312 -0.05838 AFIX 23 H16A 2 0.975657 0.358474 0.189514 11.00000 -1.20000 H16B 2 1.029703 0.171543 0.238133 11.00000 -1.20000 AFIX 0 C17 1 1.112062 0.233694 0.096959 11.00000 0.14797 0.11825 = 0.09846 -0.05150 0.00905 -0.04131 AFIX 23 H17A 2 1.146800 0.314611 0.060774 11.00000 -1.20000 H17B 2 1.205002 0.127135 0.110126 11.00000 -1.20000 AFIX 0 C18 1 0.990672 0.250448 0.026239 11.00000 0.20201 0.20479 = 0.10384 -0.06331 0.00597 -0.10423 AFIX 23 H18A 2 0.897710 0.356841 0.013582 11.00000 -1.20000 H18B 2 0.956179 0.169427 0.062679 11.00000 -1.20000 AFIX 0 C19 1 1.032268 0.234619 -0.076626 11.00000 0.24117 0.21849 = 0.11135 -0.07627 -0.00483 -0.07568 AFIX 137 H19A 2 1.066291 0.314227 -0.114447 11.00000 -1.50000 H19B 2 0.939102 0.251896 -0.118105 11.00000 -1.50000 H19C 2 1.119251 0.127140 -0.066173 11.00000 -1.50000 AFIX 0 B1 3 0.653676 1.197954 0.429100 11.00000 0.06581 0.06237 = 0.11457 -0.02681 0.01065 -0.02567 N1 4 0.796566 0.595362 0.366286 11.00000 0.06273 0.06574 = 0.07044 -0.02565 0.01268 -0.02412 N2 4 1.027957 0.396410 0.374670 11.00000 0.07206 0.05648 = 0.06468 -0.02041 0.00358 -0.01842 PART 1 F1 5 0.680047 1.131330 0.539534 21.00000 0.13893 0.10469 = 0.11598 -0.03593 0.01371 -0.04275 F2 5 0.791322 1.160253 0.389501 21.00000 0.11547 0.15750 = 0.23588 -0.12413 0.10790 -0.08154 F3 5 0.571855 1.141631 0.393080 21.00000 0.14130 0.21076 = 0.16756 -0.07703 0.00644 -0.11956 PART 2 F1' 5 0.572558 1.126138 0.451046 -21.00000 0.15437 0.09406 = 0.32442 -0.01671 0.04809 -0.10154 F2' 5 0.802010 1.133341 0.438050 -21.00000 0.05064 0.06444 = 0.40150 -0.07037 -0.07981 0.02120 F3' 5 0.575354 1.314033 0.328726 -21.00000 0.39466 0.14079 = 0.11690 -0.00891 -0.02684 -0.06751 PART 0 F4 5 0.577720 1.357771 0.414088 11.00000 0.10222 0.07834 = 0.21587 -0.02990 0.02886 -0.02790 HKLF 4 REM 03src0662 in P-1 REM R1 = 0.0730 for 2398 Fo > 4sig(Fo) and 0.1401 for all 4658 data REM 266 parameters refined using 42 restraints END WGHT 0.1238 0.1318 REM Highest difference peak 0.265, deepest hole -0.234, 1-sigma level 0.039 Q1 1 0.6311 1.2535 0.5029 11.00000 0.05 0.27 Q2 1 0.7244 1.1064 0.3776 11.00000 0.05 0.19 Q3 1 0.6751 1.1588 0.3426 11.00000 0.05 0.18 Q4 1 0.7698 1.1029 0.5160 11.00000 0.05 0.17 Q5 1 0.4875 1.3251 0.4049 11.00000 0.05 0.14 Q6 1 1.0572 0.4427 0.3672 11.00000 0.05 0.14 Q7 1 0.3929 0.7117 0.0969 11.00000 0.05 0.14 Q8 1 0.8141 0.6396 0.3512 11.00000 0.05 0.13 Q9 1 1.1155 0.0994 0.1137 11.00000 0.05 0.13 Q10 1 1.1348 0.3319 0.1708 11.00000 0.05 0.13