TITL cfc1s in P1 CELL 1.54178 5.4215 5.0420 21.6621 90.000 95.886 90.000 ZERR 2.00 0.0006 0.0006 0.0028 0.000 0.008 0.000 LATT -1 SFAC C H O UNIT 34 28 2 TEMP -173.150 SIZE 0.022 0.042 0.255 L.S. 4 BOND FMAP 2 PLAN 20 LIST 4 WGHT 0.100000 FVAR 0.39333 O1 3 0.62345 0.21397 0.58818 11.00000 0.02696 0.05250 = 0.05168 0.00286 0.00198 0.00258 O2 3 0.29777 -0.07248 0.45772 11.00000 0.03834 0.01726 = 0.05433 -0.00307 0.00212 0.01039 O3 3 0.11667 0.44005 0.08899 11.00000 0.02717 0.04046 = 0.04143 -0.00052 0.00431 -0.00234 O4 3 0.78805 0.72845 0.95781 11.00000 0.04545 0.01761 = 0.05988 0.00197 -0.00098 -0.00811 C5 1 0.38901 0.55461 0.62648 11.00000 0.00850 0.04527 = 0.05150 -0.00075 0.01246 -0.00920 C6 1 -0.12610 0.09178 0.12701 11.00000 0.01902 0.04160 = 0.04028 -0.00138 0.00537 0.00645 O7 3 -0.25032 0.33791 0.03730 11.00000 0.03946 0.02941 = 0.05571 0.00483 -0.00166 -0.00790 C8 1 0.53517 0.79796 0.72091 11.00000 0.01897 0.02196 = 0.07866 0.00264 0.00891 0.00259 AFIX 43 H8A 2 0.65360 0.82413 0.75584 11.00000 -1.20000 AFIX 0 C9 1 -0.32099 -0.06006 0.12108 11.00000 0.03801 0.02965 = 0.04308 -0.00127 0.00495 -0.00290 AFIX 43 H9A 2 -0.44133 -0.03580 0.08646 11.00000 -1.20000 AFIX 0 O10 3 0.25266 0.32200 0.53654 11.00000 0.04473 0.03561 = 0.04435 0.00262 -0.00215 0.00476 C11 1 0.43094 0.34874 0.58106 11.00000 0.01608 0.03494 = 0.03074 0.00431 0.00276 -0.01178 C12 1 0.99437 0.85129 0.96651 11.00000 0.05162 0.02330 = 0.03139 -0.00774 0.00953 -0.00486 O13 3 0.66199 -0.16524 0.51047 11.00000 0.03134 0.03544 = 0.04773 -0.00523 -0.00132 0.00066 C14 1 0.88391 1.30036 0.82692 11.00000 0.03916 0.03129 = 0.03894 0.00239 -0.00170 0.00118 AFIX 43 H14A 2 0.75843 1.32769 0.79358 11.00000 -1.20000 AFIX 0 C15 1 0.33598 0.94617 0.71441 11.00000 0.03223 0.04393 = 0.05558 0.00224 0.00884 -0.01761 AFIX 43 H15A 2 0.32166 1.08472 0.74355 11.00000 -1.20000 AFIX 0 C16 1 -0.18605 -0.30372 0.21326 11.00000 0.03275 0.04778 = 0.04598 -0.00646 0.01065 -0.01416 AFIX 43 H16A 2 -0.21091 -0.43781 0.24281 11.00000 -1.20000 AFIX 0 C17 1 0.60427 -0.80491 0.33281 11.00000 0.04529 0.01347 = 0.03993 -0.00499 0.01563 0.01338 AFIX 43 H17A 2 0.63517 -0.92947 0.30161 11.00000 -1.20000 AFIX 0 O18 3 1.15751 0.82430 1.01061 11.00000 0.03908 0.04026 = 0.03166 0.00032 -0.00579 0.00115 C19 1 1.08750 1.45142 0.83191 11.00000 0.05606 0.01790 = 0.04149 0.00732 0.00786 0.01498 AFIX 43 H19A 2 1.10895 1.58245 0.80140 11.00000 -1.20000 AFIX 0 C20 1 0.85596 1.10481 0.87016 11.00000 0.04356 0.00783 = 0.04171 -0.00395 -0.00516 -0.00579 AFIX 43 H20A 2 0.71582 0.99102 0.86443 11.00000 -1.20000 AFIX 0 C21 1 0.57773 0.60071 0.67729 11.00000 0.02643 0.03593 = 0.05484 0.00679 0.00667 -0.01829 AFIX 43 H21A 2 0.72689 0.50048 0.68119 11.00000 -1.20000 AFIX 0 C22 1 0.17690 0.71969 0.62177 11.00000 0.02934 0.01955 = 0.05579 0.00527 0.00833 -0.00398 AFIX 43 H22A 2 0.05712 0.69766 0.58695 11.00000 -1.20000 AFIX 0 C23 1 0.35959 -0.45739 0.37024 11.00000 0.04210 0.01869 = 0.03848 0.00435 -0.00029 0.01696 AFIX 43 H23A 2 0.21789 -0.34552 0.36563 11.00000 -1.20000 AFIX 0 C24 1 0.53119 -0.42160 0.41876 11.00000 0.06099 -0.00037 = 0.03059 0.00349 0.00442 0.00689 C25 1 0.74671 -0.57105 0.42529 11.00000 0.03357 0.03761 = 0.04332 -0.00566 -0.00311 0.00661 AFIX 43 H25A 2 0.87527 -0.53896 0.45763 11.00000 -1.20000 AFIX 0 C26 1 1.01717 1.07129 0.91896 11.00000 0.03602 0.01171 = 0.03529 -0.00582 0.00465 -0.00371 C27 1 -0.35892 -0.26374 0.16559 11.00000 0.03423 0.00092 = 0.07916 0.00195 0.00549 0.00338 AFIX 43 H27A 2 -0.50518 -0.36871 0.16117 11.00000 -1.20000 AFIX 0 C28 1 0.51169 -0.20763 0.46682 11.00000 0.04801 0.00678 = 0.05083 0.00185 0.00162 0.01251 C29 1 0.13459 0.91086 0.66498 11.00000 0.01460 0.00901 = 0.08316 0.00105 0.00932 0.00222 AFIX 43 H29A 2 -0.01407 1.01173 0.66275 11.00000 -1.20000 AFIX 0 C30 1 0.07416 0.04355 0.17657 11.00000 0.01596 0.04988 = 0.05011 0.00133 0.01068 0.00182 AFIX 43 H30A 2 0.22497 0.14051 0.17836 11.00000 -1.20000 AFIX 0 C31 1 0.03732 -0.14706 0.22063 11.00000 0.04863 0.03790 = 0.04821 -0.00109 0.00568 -0.00058 AFIX 43 H31A 2 0.15733 -0.17423 0.25518 11.00000 -1.20000 AFIX 0 C32 1 -0.07999 0.29113 0.08060 11.00000 0.01627 0.02614 = 0.04602 -0.00106 0.00034 0.00459 C33 1 0.76376 -0.77275 0.38126 11.00000 0.05051 0.03813 = 0.03722 0.00604 0.00224 -0.00128 AFIX 43 H33A 2 0.89946 -0.89243 0.38721 11.00000 -1.20000 AFIX 0 C34 1 1.26769 1.41724 0.88159 11.00000 0.04202 0.06186 = 0.02908 -0.00404 0.01115 -0.01263 AFIX 43 H34A 2 1.40899 1.52976 0.88487 11.00000 -1.20000 AFIX 0 C35 1 1.24963 1.23172 0.92500 11.00000 0.02988 0.03044 = 0.04879 0.00355 -0.00010 -0.00102 AFIX 43 H35A 2 1.37734 1.20370 0.95778 11.00000 -1.20000 AFIX 0 C36 1 0.38504 -0.65291 0.32710 11.00000 0.06020 0.04931 = 0.01722 -0.00068 -0.00551 -0.01784 AFIX 43 H36A 2 0.25822 -0.68465 0.29431 11.00000 -1.20000 AFIX 0 HKLF 4 END