TITL ABBF in P6(1) CELL 0.71073 15.4868 15.4868 12.7050 90.000 90.000 120.000 ZERR 6.00 0.0016 0.0016 0.0011 0.000 0.000 0.000 LATT -1 SYMM -Y, X-Y, 0.33333+Z SYMM -X+Y, -X, 0.66667+Z SYMM -X, -Y, 0.5+Z SYMM Y, -X+Y, 0.83333+Z SYMM X-Y, X, 0.16667+Z SFAC C H N O UNIT 129 123 6 24 TEMP -123 SIZE 0.7 0.12 0.08 ACTA L.S. 6 BOND CONN 0 C1S > C5S FMAP 2 PLAN 20 WGHT 0.049200 0.337100 SWAT 2.164587 2.0000 FVAR 0.26965 O1 4 0.98393 0.45985 -0.10652 11.00000 0.03893 0.04120 = 0.03683 0.00573 0.01063 0.02221 O2 4 1.03822 0.47021 0.05958 11.00000 0.03166 0.03773 = 0.04897 0.00293 -0.00243 0.01643 O3 4 0.73379 0.36164 0.12161 11.00000 0.03311 0.04349 = 0.03365 0.00132 0.00427 0.01994 O4 4 0.84410 0.19440 0.25295 11.00000 0.06622 0.03995 = 0.02822 0.00689 0.00494 0.02948 N 3 0.87224 0.42289 0.02174 11.00000 0.02872 0.03001 = 0.02714 0.00122 0.00127 0.01436 C1 1 0.97147 0.45200 -0.00106 11.00000 0.03371 0.02557 = 0.04055 0.00392 0.00487 0.01537 C2 1 0.82105 0.42937 -0.07412 11.00000 0.03215 0.03273 = 0.02444 -0.00040 -0.00270 0.01455 AFIX 3 H2 2 0.75187 0.37088 -0.07783 11.00000 0.03525 AFIX 0 C3 1 0.88687 0.42020 -0.15739 11.00000 0.04380 0.03799 = 0.03202 -0.00209 0.00130 0.02156 AFIX 3 H3A 2 0.86013 0.34960 -0.17763 11.00000 0.04882 H3B 2 0.89162 0.45918 -0.22106 11.00000 0.03727 AFIX 0 C4 1 0.81982 0.37995 0.11457 11.00000 0.03295 0.02510 = 0.02581 -0.00388 0.00154 0.01261 C5 1 0.89625 0.27097 0.17304 11.00000 0.03353 0.03209 = 0.03101 0.00146 -0.00264 0.01689 AFIX 3 H5 2 0.96957 0.29790 0.18104 11.00000 0.03840 AFIX 0 C6 1 0.87298 0.35690 0.20075 11.00000 0.03539 0.03134 = 0.02601 -0.00299 -0.00282 0.01507 AFIX 3 H6 2 0.93670 0.41906 0.21828 11.00000 0.03983 AFIX 0 C7 1 0.81134 0.31736 0.29896 11.00000 0.05043 0.04953 = 0.02429 -0.00105 0.00293 0.02872 AFIX 3 H7 2 0.78469 0.35064 0.33862 11.00000 0.04555 AFIX 0 C8 1 0.80005 0.22928 0.32168 11.00000 0.05006 0.04843 = 0.02188 0.00201 0.00199 0.02285 AFIX 3 H8 2 0.76385 0.19213 0.38161 11.00000 0.05178 AFIX 0 C9 1 0.81835 0.52572 -0.07804 11.00000 0.03367 0.03382 = 0.02031 -0.00072 -0.00158 0.01738 C10 1 0.72783 0.52379 -0.06782 11.00000 0.03521 0.04227 = 0.02667 0.00024 -0.00230 0.01869 AFIX 3 H10 2 0.66774 0.46197 -0.05966 11.00000 0.03228 AFIX 0 C11 1 0.72543 0.61217 -0.07059 11.00000 0.04362 0.05176 = 0.03395 -0.00195 -0.00389 0.03292 AFIX 3 H11 2 0.66379 0.61064 -0.06148 11.00000 0.04199 AFIX 0 C12 1 0.81236 0.70224 -0.08553 11.00000 0.05495 0.04352 = 0.03233 -0.00224 -0.00656 0.03159 AFIX 3 H12 2 0.81001 0.76236 -0.08745 11.00000 0.05673 AFIX 0 C13 1 0.90249 0.70459 -0.09827 11.00000 0.04332 0.03262 = 0.03137 0.00012 -0.00582 0.01742 AFIX 3 H13 2 0.96205 0.76607 -0.11034 11.00000 0.03724 AFIX 0 C14 1 0.90547 0.61646 -0.09348 11.00000 0.03313 0.03587 = 0.02872 -0.00151 -0.00417 0.01849 AFIX 3 H14 2 0.96725 0.61791 -0.10056 11.00000 0.03567 AFIX 0 C15 1 0.86459 0.22450 0.06578 11.00000 0.03317 0.02697 = 0.02584 0.00149 0.00031 0.01517 C16 1 0.76311 0.17211 0.03795 11.00000 0.03583 0.03041 = 0.02995 0.00367 0.00364 0.01660 AFIX 3 H16 2 0.71361 0.16260 0.08811 11.00000 0.02886 AFIX 0 C17 1 0.73550 0.13466 -0.06292 11.00000 0.03503 0.02790 = 0.03632 0.00311 0.00033 0.01075 AFIX 3 H17 2 0.66687 0.09973 -0.08138 11.00000 0.03809 AFIX 0 C18 1 0.80653 0.14784 -0.13718 11.00000 0.05342 0.02838 = 0.02854 0.00008 0.00159 0.01691 AFIX 3 H18 2 0.78654 0.12306 -0.20662 11.00000 0.04559 AFIX 0 C19 1 0.90670 0.19697 -0.10926 11.00000 0.04694 0.03411 = 0.03303 -0.00012 0.01242 0.01806 AFIX 3 H19 2 0.95563 0.20478 -0.15937 11.00000 0.04494 AFIX 0 C20 1 0.93528 0.23465 -0.00842 11.00000 0.03320 0.03169 = 0.03981 -0.00119 0.00359 0.01541 AFIX 3 H20 2 1.00385 0.26818 0.01029 11.00000 0.03659 AFIX 0 C1S 1 1.07992 0.01971 -0.12761 10.20000 0.12896 C2S 1 1.02490 0.00961 -0.00741 10.25000 0.10436 C3S 1 1.09641 -0.00833 -0.15453 10.25000 0.09432 C4S 1 1.00027 0.03155 -0.16834 10.15000 0.16625 C5S 1 1.03167 -0.00210 -0.07343 10.25000 0.08169 H1S 2 0.93233 -0.02717 -0.09665 11.00000 0.04387 H2S 2 1.01540 0.04753 -0.07536 11.00000 0.13508 H3S 2 1.07885 0.06055 -0.05271 11.00000 0.07242 H4S 2 1.02754 0.02617 -0.11690 11.00000 0.05380 H5S 2 0.95351 -0.02838 -0.16872 11.00000 0.08819 HKLF 4 END WGHT 0.0480 0.3298 Q1 1 0.9205 -0.0602 -0.1438 11.00000 0.05 0.18 Q2 1 1.0006 -0.0071 -0.0422 11.00000 0.05 0.17 Q3 1 0.9104 -0.0221 -0.1501 11.00000 0.05 0.16 Q4 1 1.1100 -0.0483 -0.1660 11.00000 0.05 0.16 Q5 1 1.0306 -0.0279 -0.1166 11.00000 0.05 0.16 Q6 1 1.1006 -0.0075 -0.0558 11.00000 0.05 0.16 Q7 1 0.9107 0.3368 -0.0262 11.00000 0.05 0.15 Q8 1 1.1406 0.0878 -0.0648 11.00000 0.05 0.15 Q9 1 1.1500 0.0816 -0.1671 11.00000 0.05 0.15 Q10 1 1.1104 0.1067 -0.1374 11.00000 0.05 0.15 Q11 1 0.8428 0.1406 0.1372 11.00000 0.05 0.15 Q12 1 0.8350 0.1155 0.2203 11.00000 0.05 0.15 Q13 1 1.0691 -0.0094 0.0490 11.00000 0.05 0.14 Q14 1 1.1207 0.3455 -0.0057 11.00000 0.05 0.14 Q15 1 0.8695 0.3505 0.0263 11.00000 0.05 0.14 Q16 1 0.9250 -0.0856 -0.1995 11.00000 0.05 0.14 Q17 1 0.6560 0.0200 0.0031 11.00000 0.05 0.14 Q18 1 0.8562 0.3206 0.0644 11.00000 0.05 0.13 Q19 1 0.8207 0.3041 -0.0157 11.00000 0.05 0.13 Q20 1 0.9704 0.0488 -0.1491 11.00000 0.05 0.13