TITL 00tam081 in P2(1)2(1)2(1) CELL 0.71073 8.5829 15.5872 25.2769 90.000 90.000 90.000 ZERR 4.00 0.0017 0.0031 0.0051 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N P S CL UNIT 60 100 36 24 4 32 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 10 SIZE 0.18 0.20 0.68 ACTA BOND L.S. 5 TEMP -153.00 WGHT 0.054700 FVAR 0.21173 C1 1 0.780270 -0.262158 -0.325942 11.00000 0.04846 0.02306 = 0.02767 0.00440 0.00929 0.00699 C2 1 0.672671 -0.282245 -0.364893 11.00000 0.05579 0.03134 = 0.02981 0.00919 0.00091 0.00601 C3 1 0.727105 -0.292274 -0.416395 11.00000 0.08940 0.03101 = 0.02957 0.00735 -0.00127 0.01028 AFIX 43 H3 2 0.655468 -0.307553 -0.443452 11.00000 -1.20000 AFIX 0 C4 1 0.881936 -0.280719 -0.429401 11.00000 0.10268 0.02184 = 0.04288 0.00876 0.02848 -0.00200 C5 1 0.987878 -0.262766 -0.389638 11.00000 0.06795 0.03270 = 0.07492 0.00537 0.03917 -0.00268 AFIX 43 H5 2 1.095324 -0.256669 -0.397843 11.00000 -1.20000 AFIX 0 C6 1 0.936823 -0.253571 -0.337283 11.00000 0.05761 0.03053 = 0.05343 0.00226 0.00786 -0.00447 AFIX 43 H6 2 1.009271 -0.241542 -0.309854 11.00000 -1.20000 AFIX 0 C7 1 0.502098 -0.290817 -0.354383 11.00000 0.05281 0.07614 = 0.05055 0.00636 -0.01169 0.01277 AFIX 33 H7A 2 0.448019 -0.305181 -0.387360 11.00000 -1.50000 H7B 2 0.461651 -0.236475 -0.340542 11.00000 -1.50000 H7C 2 0.484731 -0.336419 -0.328352 11.00000 -1.50000 AFIX 0 C8 1 0.935820 -0.283540 -0.486715 11.00000 0.17995 0.03877 = 0.05978 0.00320 0.06360 -0.00332 AFIX 33 H8A 2 1.048770 -0.274660 -0.488210 11.00000 -1.50000 H8B 2 0.883290 -0.238237 -0.506829 11.00000 -1.50000 H8C 2 0.910108 -0.339540 -0.502026 11.00000 -1.50000 AFIX 0 C9 1 0.500094 -0.332324 -0.162112 11.00000 0.02609 0.05874 = 0.02621 -0.00929 0.00379 -0.00056 AFIX 23 H9A 2 0.448110 -0.385312 -0.149674 11.00000 -1.20000 H9B 2 0.453596 -0.316345 -0.196574 11.00000 -1.20000 AFIX 0 C10 1 0.471402 -0.261390 -0.122834 11.00000 0.03130 0.04172 = 0.02445 -0.00434 0.00166 0.00484 AFIX 23 H10A 2 0.361058 -0.243361 -0.125392 11.00000 -1.20000 H10B 2 0.536812 -0.211474 -0.132488 11.00000 -1.20000 AFIX 0 C11 1 0.506089 -0.286098 -0.065997 11.00000 0.02491 0.02792 = 0.02820 -0.00041 0.00352 -0.00163 AFIX 23 H11A 2 0.619795 -0.294034 -0.061599 11.00000 -1.20000 H11B 2 0.454480 -0.341315 -0.057782 11.00000 -1.20000 AFIX 0 C12 1 0.448996 -0.217374 -0.027372 11.00000 0.03248 0.03053 = 0.01897 -0.00119 0.00016 0.00244 AFIX 23 H12A 2 0.494620 -0.161367 -0.037432 11.00000 -1.20000 H12B 2 0.334302 -0.212434 -0.030202 11.00000 -1.20000 AFIX 0 C13 1 0.421273 -0.314990 0.049579 11.00000 0.03534 0.02393 = 0.03236 -0.00204 0.00676 -0.00115 AFIX 23 H13A 2 0.308272 -0.305528 0.054840 11.00000 -1.20000 H13B 2 0.433825 -0.361985 0.023580 11.00000 -1.20000 AFIX 0 C14 1 0.490613 -0.340841 0.099442 11.00000 0.30444 0.05624 = 0.04570 0.02595 -0.06765 -0.08353 AFIX 23 H14A 2 0.419267 -0.383637 0.115274 11.00000 -1.20000 H14B 2 0.587862 -0.371819 0.090572 11.00000 -1.20000 AFIX 0 C15 1 0.527435 -0.284283 0.138708 11.00000 0.06312 0.03393 = 0.03669 0.01217 -0.01383 -0.00694 AFIX 23 H15A 2 0.616933 -0.308034 0.158607 11.00000 -1.20000 H15B 2 0.438140 -0.281571 0.163444 11.00000 -1.20000 AFIX 0 N1 3 0.924799 -0.388952 -0.219563 11.00000 0.02876 0.02582 = 0.02959 -0.00531 -0.00173 0.00093 N2 3 0.900289 -0.528203 -0.283929 11.00000 0.05205 0.03765 = 0.04441 -0.01770 -0.00211 0.00552 N3 3 0.646277 -0.430655 -0.263129 11.00000 0.03133 0.03516 = 0.02791 -0.00722 -0.00141 -0.00599 N4 3 0.668698 -0.349407 -0.169391 11.00000 0.03361 0.04139 = 0.01631 -0.00265 -0.00149 0.00948 N5 3 0.491044 -0.236729 0.028142 11.00000 0.04241 0.02039 = 0.02026 0.00023 0.00114 0.00117 N6 3 0.566518 -0.196779 0.123228 11.00000 0.03905 0.02854 = 0.02419 -0.00172 -0.00593 -0.00238 AFIX 43 H6N 2 0.619936 -0.165257 0.145704 11.00000 -1.20000 AFIX 0 N7 3 0.655380 -0.095504 0.042969 11.00000 0.03129 0.02188 = 0.04112 0.00002 0.00515 0.00246 N8 3 0.482852 0.049997 0.035209 11.00000 0.03551 0.02098 = 0.06079 0.00715 0.00580 0.00445 N9 3 0.359460 -0.097056 0.075176 11.00000 0.03065 0.02091 = 0.03415 0.00259 0.00353 0.00374 P1 4 0.743921 -0.364170 -0.227397 11.00000 0.02897 0.02501 = 0.02041 -0.00396 0.00172 -0.00019 P2 4 1.002771 -0.467369 -0.247728 11.00000 0.03611 0.03083 = 0.03057 -0.00476 0.00355 0.00534 P3 4 0.720603 -0.511919 -0.288526 11.00000 0.04727 0.02803 = 0.02525 -0.00604 0.00089 -0.00692 P4 4 0.517485 -0.153769 0.066954 11.00000 0.02787 0.02073 = 0.02397 -0.00163 0.00199 0.00141 P5 4 0.643609 0.001531 0.029414 11.00000 0.02916 0.02389 = 0.03875 0.00061 0.00652 -0.00067 P6 4 0.336772 -0.003314 0.054973 11.00000 0.02728 0.02255 = 0.03135 -0.00088 0.00092 0.00268 S1 5 0.720773 -0.242943 -0.259336 11.00000 0.05059 0.02628 = 0.02810 -0.00025 0.00318 0.00634 CL1 6 1.109946 -0.536976 -0.192202 11.00000 0.06875 0.04974 = 0.05261 0.00189 -0.00763 0.02506 CL2 6 1.186238 -0.429176 -0.290074 11.00000 0.04656 0.06682 = 0.06985 -0.00059 0.02717 0.00549 CL3 6 0.611300 -0.616615 -0.261770 11.00000 0.09875 0.04258 = 0.05010 -0.00157 0.00340 -0.03277 CL4 6 0.662960 -0.516665 -0.365032 11.00000 0.07799 0.04930 = 0.02679 -0.01285 -0.00559 0.00196 CL5 6 0.804166 0.066776 0.069688 11.00000 0.04189 0.04018 = 0.05756 -0.00472 0.00255 -0.01517 CL6 6 0.718288 0.020405 -0.045007 11.00000 0.05933 0.04533 = 0.04193 0.01016 0.01446 0.00465 CL7 6 0.176192 -0.001391 -0.002891 11.00000 0.04441 0.03849 = 0.03596 0.00215 -0.00972 0.00366 CL8 6 0.227758 0.064644 0.110858 11.00000 0.04548 0.03723 = 0.04135 -0.01134 0.00335 0.00994 H4N 2 0.722535 -0.370988 -0.148546 11.00000 0.01782 HKLF 4 REM 00tam081 in P2(1)2(1)2(1) REM R1 = 0.0453 for 6007 Fo > 4sig(Fo) and 0.0665 for all 7560 data REM 356 parameters refined using 0 restraints END WGHT 0.0545 0.0000 REM Highest difference peak 0.793, deepest hole -0.974, 1-sigma level 0.084 Q1 1 0.3909 -0.3185 0.1100 11.00000 0.05 0.58 Q2 1 0.8761 -0.5441 -0.2575 11.00000 0.05 0.33 Q3 1 0.2586 -0.2448 0.1397 11.00000 0.05 0.31 Q4 1 0.2060 -0.2603 -0.0320 11.00000 0.05 0.30 Q5 1 0.3301 0.1327 0.0770 11.00000 0.05 0.29 Q6 1 0.6259 -0.3466 0.0626 11.00000 0.05 0.29 Q7 1 0.7822 -0.3052 -0.5105 11.00000 0.05 0.29 Q8 1 0.8484 -0.3359 -0.2688 11.00000 0.05 0.29 Q9 1 0.8901 -0.3151 -0.2610 11.00000 0.05 0.29 Q10 1 0.6654 -0.3382 0.0928 11.00000 0.05 0.28