TITL S094 IN PNA2(1) CELL 0.71073 15.0815 24.6147 5.0146 90 90 90 ZERR 8 0.0004 0.0006 0.0001 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5-X,0.5+Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SFAC C H N O F UNIT 64 88 24 8 16 EQIV $1 2-X,2-Y,-0.5+Z EQIV $2 1.5-X,-0.5+Y,-0.5+Z L.S. 4 PLAN 10 SIZE 0.52 0.08 0.04 TEMP -153 HTAB N11 O21_$1 HTAB N13 O21 HTAB N21 O11_$1 HTAB N23 O11_$2 BOND $H FMAP 2.0 ACTA OMIT -3 60 WGHT 0.05 FVAR 0.31996 F11 5 0.90148 0.97033 0.45923 11.00000 0.02658 0.01820 0.02883 = -0.00669 0.00386 -0.00413 F12 5 0.84148 1.10601 1.09722 11.00000 0.02132 0.01955 0.03235 = -0.00744 0.00848 -0.00072 F21 5 0.71702 0.70933 0.31101 11.00000 0.02480 0.02488 0.03363 = -0.01229 0.00332 -0.00631 F22 5 0.67619 0.83037 1.03096 11.00000 0.02061 0.02361 0.02953 = -0.00809 0.00423 -0.00214 O11 4 0.98107 1.16042 0.88962 11.00000 0.01630 0.01504 0.03217 = -0.00250 -0.00047 -0.00036 O21 4 0.83386 0.87573 0.88279 11.00000 0.01783 0.01797 0.03401 = -0.00489 -0.00180 -0.00176 N11 3 0.99938 1.09494 0.57318 11.00000 0.01738 0.01613 0.02303 = 0.00129 0.00173 -0.00204 N12 3 0.98191 1.04592 0.46249 11.00000 0.02122 0.01634 0.02224 = -0.00009 0.00190 0.00086 N13 3 0.80027 0.99921 0.87365 11.00000 0.02036 0.01479 0.03469 = -0.00450 0.00854 -0.00343 N21 3 0.84730 0.81411 0.54790 11.00000 0.01538 0.01842 0.02961 = -0.00195 0.00157 -0.00304 N22 3 0.81936 0.77166 0.39809 11.00000 0.01990 0.01939 0.02661 = -0.00403 0.00064 -0.00050 N23 3 0.61215 0.73813 0.71760 11.00000 0.01838 0.01756 0.03046 = -0.00501 0.00233 -0.00485 C11 1 0.91889 1.01888 0.56824 11.00000 0.01992 0.01537 0.02133 = -0.00084 -0.00062 -0.00076 C12 1 0.86358 1.03422 0.78983 11.00000 0.01508 0.01634 0.02302 = -0.00056 0.00069 0.00050 C13 1 0.88393 1.08486 0.88577 11.00000 0.01489 0.01682 0.02411 = -0.00033 0.00236 0.00158 C14 1 0.95638 1.11637 0.78699 11.00000 0.01362 0.01443 0.02254 = 0.00080 -0.00049 0.00273 C15 1 0.73310 1.01141 1.07231 11.00000 0.01954 0.02023 0.02895 = -0.00287 0.00631 -0.00224 C16 1 0.67633 0.96201 1.12085 11.00000 0.03207 0.02276 0.03629 = -0.00362 0.01330 -0.00849 C17 1 0.60286 0.97134 1.32067 11.00000 0.03020 0.02558 0.04262 = 0.00218 0.01387 -0.00289 C18 1 0.54842 0.92106 1.37246 11.00000 0.06442 0.03340 0.08581 = -0.00588 0.05020 -0.01777 C21 1 0.74493 0.75081 0.46363 11.00000 0.02014 0.01674 0.02438 = -0.00327 -0.00153 -0.00042 C22 1 0.68718 0.76677 0.67810 11.00000 0.01488 0.01539 0.02427 = 0.00113 -0.00211 0.00056 C23 1 0.72027 0.81000 0.81885 11.00000 0.01530 0.01675 0.02220 = -0.00130 0.00107 0.00173 C24 1 0.80268 0.83600 0.75768 11.00000 0.01564 0.01513 0.02542 = 0.00018 -0.00319 0.00091 C25 1 0.53896 0.75407 0.89221 11.00000 0.01744 0.02020 0.02580 = 0.00292 0.00081 -0.00159 C26 1 0.48608 0.80177 0.78376 11.00000 0.01782 0.02449 0.02738 = 0.00679 0.00121 -0.00057 C27 1 0.40381 0.81337 0.95026 11.00000 0.01921 0.02448 0.03279 = 0.00672 0.00223 0.00118 C28 1 0.35157 0.86226 0.84910 11.00000 0.02430 0.03278 0.05060 = 0.01224 0.00278 0.00819 H11 2 1.04544 1.11124 0.50777 11.00000 0.01921 H13 2 0.80817 0.96674 0.83423 11.00000 0.02921 H15a 2 0.69526 1.04097 0.99807 11.00000 0.03645 H15b 2 0.75925 1.02179 1.22890 11.00000 0.03385 H16b 2 0.71898 0.93097 1.19932 11.00000 0.05070 H16a 2 0.65474 0.95091 0.95315 11.00000 0.04325 H17a 2 0.56347 0.99947 1.23712 11.00000 0.04417 H17b 2 0.62534 0.98533 1.48382 11.00000 0.04310 H18a 2 0.52929 0.90741 1.23357 11.00000 0.07880 H18c 2 0.49906 0.92832 1.50102 11.00000 0.05084 H18b 2 0.58181 0.88765 1.41548 11.00000 0.09202 H21 2 0.89776 0.82735 0.49652 11.00000 0.02950 H23 2 0.59979 0.71364 0.61411 11.00000 0.02133 H25a 2 0.50066 0.72159 0.91240 11.00000 0.02856 H25b 2 0.56256 0.76042 1.07030 11.00000 0.01789 H26a 2 0.46773 0.79295 0.59965 11.00000 0.03096 H26b 2 0.52732 0.83430 0.78230 11.00000 0.03019 H27b 2 0.42101 0.81977 1.14486 11.00000 0.02748 H27a 2 0.36490 0.77956 0.95826 11.00000 0.02622 H28b 2 0.29771 0.86743 0.95719 11.00000 0.04268 H28a 2 0.33378 0.85856 0.66935 11.00000 0.04809 H28c 2 0.38993 0.89687 0.85402 11.00000 0.03678 HKLF 4 END