TITL 2010sl0008a CELL 0.71073 6.3923 7.4769 21.6354 90.000 90.030 90.000 ZERR 4.00 0.0012 0.0010 0.0042 0.000 0.007 0.000 LATT -1 SFAC C H N F UNIT 52 0 4 12 MERG 2 OMIT -3.00 55.00 OMIT 0 1 3 SHEL 7 0.77 SIZE 0.05 0.11 0.26 BOND $H L.S. 20 TEMP -153.00 ACTA WGHT 0.182200 FVAR 0.26924 1.00000 F1 4 0.788465 0.319109 0.058638 11.00000 0.05171 0.06069 = 0.05575 0.00515 0.00605 -0.00183 F2 4 0.776801 0.816123 0.558630 11.00000 0.04860 0.06110 = 0.06373 -0.00712 0.00314 -0.00648 F3 4 0.769463 0.490858 0.710198 11.00000 0.05612 0.06571 = 0.06202 -0.01350 -0.00134 0.00900 F4 4 0.998708 0.587940 0.367990 11.00000 0.02668 0.08331 = 0.06859 -0.00280 0.00598 0.00151 F5 4 1.296473 0.990671 -0.410619 11.00000 0.05334 0.06388 = 0.05312 0.00900 0.00388 0.00372 F6 4 1.277350 -0.181860 0.239847 11.00000 0.05288 0.06870 = 0.04819 -0.01320 0.00687 0.00787 F7 4 0.795261 0.642263 0.210522 11.00000 0.05504 0.08215 = 0.04760 0.00586 -0.00925 -0.00070 F8 4 0.268386 0.142031 0.088831 11.00000 0.05412 0.07193 = 0.05251 -0.01198 -0.01167 0.00460 F9 4 0.287186 1.316885 -0.258924 11.00000 0.05006 0.06070 = 0.05706 0.01165 -0.00551 0.00667 F10 4 0.566847 0.548395 -0.131889 11.00000 0.03437 0.08167 = 0.06339 0.00745 -0.00381 0.00994 F11 4 0.067748 1.086142 -0.068372 11.00000 0.03800 0.07219 = 0.07791 0.00575 -0.00427 -0.00110 F12 4 1.497429 0.047399 0.430728 11.00000 0.04724 0.07679 = 0.06015 -0.00557 -0.01096 0.00262 N1 3 0.626607 0.430083 0.344379 11.00000 0.03394 0.05549 = 0.05138 -0.00912 -0.00134 0.00076 N2 3 0.438949 0.929998 -0.046805 11.00000 0.02858 0.05134 = 0.05572 0.01449 0.00423 0.00305 C55 1 0.312916 0.209423 0.145647 11.00000 0.04105 0.04720 = 0.04594 0.00092 0.00081 -0.01405 N4 3 0.942529 0.699617 -0.155808 11.00000 0.03445 0.04953 = 0.04588 0.00516 -0.01341 -0.00128 C1 1 0.754392 0.712321 0.152962 11.00000 0.03493 0.05340 = 0.05364 -0.00897 -0.00685 0.00607 N5 3 1.124117 0.200053 0.453688 11.00000 0.03296 0.04601 = 0.05658 0.00345 -0.00796 0.00556 C3 1 0.169574 1.203830 -0.163876 11.00000 0.01506 0.04903 = 0.08105 -0.00825 -0.00285 0.00673 AFIX 43 H3 2 0.035638 1.256682 -0.169233 11.00000 -1.20000 AFIX 0 C4 1 0.652823 0.323260 0.624058 11.00000 0.03895 0.04004 = 0.06450 0.01386 -0.00229 0.00323 AFIX 43 H4 2 0.518807 0.305909 0.642045 11.00000 -1.20000 AFIX 0 C5 1 0.905482 0.809013 0.123006 11.00000 0.02421 0.06719 = 0.04610 -0.00875 -0.00543 0.00223 AFIX 43 H5 2 1.038763 0.825147 0.141635 11.00000 -1.20000 AFIX 0 C6 1 1.344921 0.027061 0.386209 11.00000 0.03404 0.05757 = 0.02631 0.00241 -0.00468 -0.01276 C7 1 0.158501 0.308681 0.176215 11.00000 0.02494 0.06495 = 0.04803 -0.00249 0.00666 0.00163 AFIX 43 H7 2 0.024404 0.325435 0.158172 11.00000 -1.20000 AFIX 0 C8 1 0.410285 1.024969 -0.100618 11.00000 0.03466 0.03502 = 0.03892 0.00111 -0.00659 0.00362 C9 1 0.889218 0.701357 0.463103 11.00000 0.03503 0.04140 = 0.05957 -0.00304 -0.00790 -0.00842 AFIX 43 H9 2 1.022178 0.755562 0.468949 11.00000 -1.20000 AFIX 0 C10 1 1.022522 0.486878 -0.001337 11.00000 0.03414 0.06495 = 0.04738 -0.01586 -0.00453 0.01125 AFIX 43 H10 2 1.127617 0.468554 0.029073 11.00000 -1.20000 AFIX 0 C11 1 0.506813 0.182245 0.171129 11.00000 0.04929 0.04684 = 0.03750 -0.00830 0.00414 0.00503 AFIX 43 H11 2 0.606806 0.109412 0.150610 11.00000 -1.20000 AFIX 0 C12 1 1.394001 -0.071114 0.335146 11.00000 0.03741 0.05256 = 0.04752 0.00614 0.00991 -0.00131 AFIX 43 H12 2 1.527349 -0.124828 0.329577 11.00000 -1.20000 AFIX 0 C13 1 0.902255 0.276692 0.539900 11.00000 0.02434 0.06591 = 0.04793 0.00452 0.00737 0.00333 C14 1 0.518902 1.145768 -0.199497 11.00000 0.04959 0.03323 = 0.04028 -0.00250 0.00429 -0.00715 AFIX 43 H14 2 0.623562 1.159789 -0.230276 11.00000 -1.20000 AFIX 0 C15 1 0.826952 0.412976 0.007692 11.00000 0.03828 0.05423 = 0.04788 0.00019 -0.00192 0.00662 C16 1 1.358818 0.753871 -0.267334 11.00000 0.03818 0.05787 = 0.05056 0.00001 -0.00225 -0.00904 AFIX 43 H16 2 1.462610 0.687696 -0.245763 11.00000 -1.20000 AFIX 0 C17 1 1.233771 -0.086823 0.291669 11.00000 0.04380 0.03746 = 0.07701 0.00027 -0.00721 -0.00767 C18 1 0.220769 1.105043 -0.111897 11.00000 0.03942 0.05696 = 0.03804 0.00457 0.00951 -0.01641 C19 1 0.662494 0.854960 0.040851 11.00000 0.03806 0.04272 = 0.04049 -0.00271 -0.00406 0.01604 C20 1 1.040778 -0.011393 0.299849 11.00000 0.05131 0.05974 = 0.04585 -0.00615 -0.01298 -0.00449 AFIX 43 H20 2 0.935361 -0.026509 0.269325 11.00000 -1.20000 AFIX 0 C21 1 0.945575 0.187224 0.481653 11.00000 0.03549 0.04504 = 0.05245 0.00323 0.00729 0.00169 AFIX 43 H21 2 0.838708 0.116521 0.463358 11.00000 -1.20000 AFIX 0 C22 1 1.254967 0.921324 -0.354311 11.00000 0.03195 0.06805 = 0.02884 -0.00053 0.00272 -0.00498 C23 1 0.808503 0.419924 0.653035 11.00000 0.05760 0.04192 = 0.03673 -0.00348 0.00307 0.01382 C24 1 0.450267 0.446694 0.317516 11.00000 0.03891 0.03304 = 0.06183 0.00553 0.00807 -0.00294 AFIX 43 H24 2 0.346392 0.519967 0.336072 11.00000 -1.20000 AFIX 0 C25 1 0.847285 0.607969 0.411653 11.00000 0.02824 0.05555 = 0.05587 0.00241 -0.00861 0.01054 C26 1 0.652972 0.526259 0.400428 11.00000 0.02271 0.05208 = 0.04992 0.00750 0.00880 0.00434 C27 1 1.164143 0.777793 -0.240141 11.00000 0.02918 0.05593 = 0.04038 0.00824 -0.00613 -0.00178 C28 1 0.999125 0.087206 0.352762 11.00000 0.03734 0.05223 = 0.05333 -0.00589 -0.00474 -0.00599 AFIX 43 H28 2 0.866369 0.142026 0.358278 11.00000 -1.20000 AFIX 0 C29 1 1.406531 0.823900 -0.325242 11.00000 0.02636 0.05053 = 0.07350 -0.00298 0.00217 -0.00226 AFIX 43 H29 2 1.539291 0.804674 -0.343804 11.00000 -1.20000 AFIX 0 C30 1 0.562702 1.049708 -0.146839 11.00000 0.02157 0.04932 = 0.06126 -0.00144 0.00831 -0.00388 AFIX 43 H30 2 0.697918 0.999230 -0.141554 11.00000 -1.20000 AFIX 0 C31 1 1.070360 0.587031 -0.053412 11.00000 0.03961 0.06554 = 0.02635 0.00090 -0.00017 0.01056 AFIX 43 H31 2 1.204222 0.640272 -0.058420 11.00000 -1.20000 AFIX 0 C32 1 1.009814 0.452271 0.629019 11.00000 0.03945 0.05220 = 0.04528 0.00171 0.00329 0.00515 AFIX 43 H32 2 1.110710 0.521890 0.650495 11.00000 -1.20000 AFIX 0 C33 1 0.670773 0.431242 -0.035784 11.00000 0.03820 0.04972 = 0.05517 -0.01506 -0.00348 -0.00237 AFIX 43 H33 2 0.536527 0.379803 -0.029574 11.00000 -1.20000 AFIX 0 C34 1 0.328048 1.220550 -0.207894 11.00000 0.03901 0.05766 = 0.04746 0.00687 -0.00322 0.01336 C35 1 0.540208 0.643750 0.499929 11.00000 0.04594 0.04598 = 0.05553 0.01257 -0.00182 0.00092 AFIX 43 H35 2 0.434483 0.656771 0.530442 11.00000 -1.20000 AFIX 0 C36 1 0.706382 0.252693 0.566351 11.00000 0.04861 0.05639 = 0.03611 0.00039 -0.00634 0.01448 AFIX 43 H36 2 0.604552 0.185548 0.544326 11.00000 -1.20000 AFIX 0 C37 1 1.055134 0.950593 -0.330770 11.00000 0.04306 0.04411 = 0.04474 0.00254 -0.01512 0.00805 AFIX 43 H37 2 0.952334 1.017110 -0.352629 11.00000 -1.20000 AFIX 0 C38 1 0.616598 0.944955 -0.017125 11.00000 0.03124 0.04643 = 0.03689 -0.01142 -0.00165 -0.00778 AFIX 43 H38 2 0.721871 1.019117 -0.034538 11.00000 -1.20000 AFIX 0 C39 1 0.911883 0.607170 -0.099036 11.00000 0.03436 0.04756 = 0.04639 -0.00252 -0.00594 0.01152 C40 1 0.402555 0.358159 0.259871 11.00000 0.02754 0.06479 = 0.03571 0.00727 -0.00599 -0.00383 C41 1 0.502833 0.549036 0.445672 11.00000 0.03985 0.03565 = 0.05017 0.01027 -0.01948 0.00998 AFIX 43 H41 2 0.368415 0.497871 0.439475 11.00000 -1.20000 AFIX 0 C42 1 1.016638 0.876040 -0.273301 11.00000 0.04155 0.02986 = 0.03735 -0.01421 -0.00854 0.00776 AFIX 43 H42 2 0.882249 0.892786 -0.255490 11.00000 -1.20000 AFIX 0 C43 1 0.733283 0.717144 0.507844 11.00000 0.04336 0.05209 = 0.03526 -0.00908 -0.00366 0.00061 C44 1 0.864845 0.882611 0.066176 11.00000 0.04049 0.06228 = 0.04182 -0.01158 -0.00656 0.00190 AFIX 43 H44 2 0.968025 0.949437 0.044620 11.00000 -1.20000 AFIX 0 C45 1 0.560140 0.684383 0.127998 11.00000 0.04606 0.04543 = 0.05046 0.01649 0.01674 -0.00017 AFIX 43 H45 2 0.459614 0.615600 0.149911 11.00000 -1.20000 AFIX 0 C46 1 0.511977 0.753401 0.073116 11.00000 0.02572 0.05158 = 0.06180 -0.00277 -0.00229 -0.00565 AFIX 43 H46 2 0.377212 0.734425 0.055785 11.00000 -1.20000 AFIX 0 C47 1 0.554984 0.261535 0.226700 11.00000 0.03130 0.04582 = 0.06342 0.01425 0.01402 0.01139 AFIX 43 H47 2 0.692575 0.251067 0.242919 11.00000 -1.20000 AFIX 0 C48 1 1.050047 0.376985 0.572919 11.00000 0.02567 0.03916 = 0.06000 0.00502 -0.01131 0.00847 AFIX 43 H48 2 1.184845 0.393266 0.555327 11.00000 -1.20000 AFIX 0 C49 1 1.120814 0.687512 -0.183309 11.00000 0.03354 0.04931 = 0.07501 -0.00713 0.00569 -0.00331 AFIX 43 H49 2 1.227260 0.616030 -0.165162 11.00000 -1.20000 AFIX 0 C50 1 1.154413 0.105128 0.397902 11.00000 0.03451 0.04270 = 0.03555 -0.00326 0.00988 -0.00335 C51 1 0.715698 0.525808 -0.088070 11.00000 0.03106 0.04692 = 0.05427 0.00515 -0.00069 0.00305 C52 1 0.205310 0.380889 0.232632 11.00000 0.03602 0.04641 = 0.05577 -0.00561 0.01432 -0.00601 AFIX 43 H52 2 0.101675 0.448057 0.253869 11.00000 -1.20000 HKLF 4 REM 2010sl0008a REM R1 = 0.0935 for 2676 Fo > 4sig(Fo) and 0.2783 for all 7813 data REM 614 parameters refined using 3 restraints END WGHT 0.0845 0.0000 REM Highest difference peak 0.317, deepest hole -0.326, 1-sigma level 0.073 Q1 1 0.7207 0.1607 0.2520 11.00000 0.05 0.32 Q2 1 0.3174 0.7312 0.0443 11.00000 0.05 0.30 Q3 1 1.1164 0.9951 -0.4684 11.00000 0.05 0.29 Q4 1 1.1369 0.5766 0.1248 11.00000 0.05 0.28 Q5 1 1.6472 0.7183 -0.2243 11.00000 0.05 0.28 Q6 1 1.1531 0.4601 0.0554 11.00000 0.05 0.27 Q7 1 1.2459 0.4267 0.5495 11.00000 0.05 0.27 Q8 1 0.6865 1.2295 -0.2395 11.00000 0.05 0.26 Q9 1 1.1475 0.4590 -0.1527 11.00000 0.05 0.26 Q10 1 0.5135 0.4127 0.5584 11.00000 0.05 0.25 Q11 1 0.3586 0.5345 0.5739 11.00000 0.05 0.25 Q12 1 1.3042 0.9762 -0.2161 11.00000 0.05 0.25 Q13 1 0.7861 1.1782 -0.2828 11.00000 0.05 0.25 Q14 1 1.0398 0.9951 -0.0012 11.00000 0.05 0.25 Q15 1 -0.1242 0.3697 0.1924 11.00000 0.05 0.24 Q16 1 0.9007 0.7291 -0.1585 11.00000 0.05 0.24 Q17 1 0.9776 0.8072 0.5751 11.00000 0.05 0.24 Q18 1 0.9620 1.0655 0.1763 11.00000 0.05 0.24 Q19 1 0.2651 0.7229 0.5889 11.00000 0.05 0.24 Q20 1 0.0329 1.2721 -0.0370 11.00000 0.05 0.24