TITL p21n in P2(1)/n CELL 0.71073 6.9836 13.2116 12.0495 90.000 91.532 90.000 ZERR 2.00 0.0001 0.0002 0.0002 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O F SI UNIT 32 88 4 4 12 2 MERG 2 OMIT -3.00 55.00 OMIT 0 2 0 OMIT 0 2 2 OMIT -1 0 5 SHEL 7 0.77 simu delu dfix 0.85 0.02 o1 h1wa o1 h1wb dang 1.37 0.02 h1wa h1wb eadp n1 n11 EQIV $1 -X+1, -Y+1, -Z+1 HTAB O1 F3 HTAB O1 F1_$1 FMAP 2 PLAN 10 SIZE 0.28 0.38 0.42 ACTA BOND $H L.S. 19 TEMP -153.00 WGHT 0.090400 0.157300 EXTI 0.373595 FVAR 0.53107 0.89098 MOLE 1 F1 5 0.104010 0.384813 0.495001 11.00000 0.03809 0.02624 = 0.03404 -0.00290 0.00028 0.00642 F2 5 0.042998 0.516471 0.364719 11.00000 0.03656 0.03471 = 0.02288 -0.00002 0.00333 -0.00165 F3 5 0.215045 0.551752 0.534195 11.00000 0.02602 0.04143 = 0.03745 -0.00280 -0.00309 -0.00897 SI1 6 0.000000 0.500000 0.500000 10.50000 0.02088 0.02309 = 0.02185 -0.00181 0.00048 -0.00058 MOLE 2 PART 1 C1 1 0.397339 0.674706 0.349850 21.00000 0.03410 0.02556 = 0.02342 0.00345 0.00512 -0.00157 AFIX 23 H1A 2 0.349776 0.604112 0.348957 21.00000 -1.20000 H1B 2 0.484218 0.682252 0.415604 21.00000 -1.20000 AFIX 0 C2 1 0.228701 0.745164 0.362593 21.00000 0.03771 0.03541 = 0.03790 0.00079 0.01118 0.00497 AFIX 33 H2A 2 0.163102 0.728866 0.431225 21.00000 -1.50000 H2B 2 0.139500 0.736989 0.299052 21.00000 -1.50000 H2C 2 0.274212 0.815299 0.365758 21.00000 -1.50000 AFIX 0 C3 1 0.686482 0.624940 0.255986 21.00000 0.02691 0.02826 = 0.03115 0.00493 -0.00137 0.00327 AFIX 23 H3A 2 0.643499 0.554228 0.266238 21.00000 -1.20000 H3B 2 0.761598 0.644674 0.323394 21.00000 -1.20000 AFIX 0 C4 1 0.817013 0.628769 0.156956 21.00000 0.02936 0.03843 = 0.04877 0.00292 0.00866 0.00060 AFIX 33 H4A 2 0.926192 0.583314 0.170035 21.00000 -1.50000 H4B 2 0.863502 0.698095 0.147111 21.00000 -1.50000 H4C 2 0.745410 0.607366 0.089945 21.00000 -1.50000 AFIX 0 C5 1 0.568264 0.802457 0.236272 21.00000 0.03819 0.02176 = 0.03342 0.00716 0.00234 -0.00317 AFIX 23 H5A 2 0.640945 0.811411 0.167535 21.00000 -1.20000 H5B 2 0.450385 0.843800 0.228851 21.00000 -1.20000 AFIX 0 C6 1 0.687909 0.842119 0.333176 21.00000 0.05007 0.03333 = 0.04814 -0.00638 0.00304 -0.01453 AFIX 33 H6A 2 0.718159 0.913597 0.320779 21.00000 -1.50000 H6B 2 0.807023 0.803133 0.340023 21.00000 -1.50000 H6C 2 0.616130 0.835347 0.401563 21.00000 -1.50000 AFIX 0 C7 1 0.392517 0.667328 0.142578 21.00000 0.02995 0.03289 = 0.02483 0.00177 -0.00358 0.00166 AFIX 23 H7A 2 0.274096 0.708512 0.142774 21.00000 -1.20000 H7B 2 0.465187 0.687285 0.076630 21.00000 -1.20000 AFIX 0 C8 1 0.337276 0.556933 0.131214 21.00000 0.03654 0.03422 = 0.03609 -0.00656 -0.00388 -0.00182 AFIX 33 H8A 2 0.260816 0.547285 0.062646 21.00000 -1.50000 H8B 2 0.261914 0.536657 0.194963 21.00000 -1.50000 H8C 2 0.453339 0.515395 0.128678 21.00000 -1.50000 AFIX 0 N1 3 0.511811 0.692373 0.245907 21.00000 0.02628 0.02191 = 0.02256 0.00558 0.00076 -0.00009 PART 2 same c1 > n1 C11 1 0.350606 0.764862 0.239565 -21.00000 0.02532 AFIX 23 H11A 2 0.273039 0.740589 0.174940 -21.00000 -1.20000 H11B 2 0.393027 0.834481 0.222345 -21.00000 -1.20000 AFIX 0 C12 1 0.221566 0.770202 0.338442 -21.00000 0.04316 AFIX 33 H12A 2 0.110471 0.812931 0.320079 -21.00000 -1.50000 H12B 2 0.292727 0.799182 0.402037 -21.00000 -1.50000 H12C 2 0.178005 0.701947 0.357186 -21.00000 -1.50000 AFIX 0 C13 1 0.642371 0.713562 0.147898 -21.00000 0.02693 AFIX 23 H13A 2 0.673287 0.786324 0.140321 -21.00000 -1.20000 H13B 2 0.563658 0.693414 0.082005 -21.00000 -1.20000 AFIX 0 C14 1 0.828332 0.652788 0.149811 -21.00000 0.02337 AFIX 33 H14A 2 0.886622 0.656559 0.076842 -21.00000 -1.50000 H14B 2 0.800750 0.581975 0.167579 -21.00000 -1.50000 H14C 2 0.917009 0.680812 0.206240 -21.00000 -1.50000 AFIX 0 C15 1 0.644925 0.731009 0.352507 -21.00000 0.04015 AFIX 23 H15A 2 0.583914 0.704981 0.420020 -21.00000 -1.20000 H15B 2 0.774106 0.700511 0.348967 -21.00000 -1.20000 AFIX 0 C16 1 0.664100 0.844037 0.361138 -21.00000 0.03989 AFIX 33 H16A 2 0.724904 0.861702 0.432781 -21.00000 -1.50000 H16B 2 0.536860 0.875178 0.355358 -21.00000 -1.50000 H16C 2 0.743040 0.868948 0.300903 -21.00000 -1.50000 AFIX 0 C17 1 0.482182 0.588301 0.271744 -21.00000 0.03169 AFIX 23 H17A 2 0.405326 0.583197 0.339374 -21.00000 -1.20000 H17B 2 0.604082 0.551820 0.286384 -21.00000 -1.20000 AFIX 0 C18 1 0.373901 0.536007 0.176405 -21.00000 0.04004 AFIX 33 H18A 2 0.349532 0.465338 0.196310 -21.00000 -1.50000 H18B 2 0.450790 0.538323 0.109597 -21.00000 -1.50000 H18C 2 0.251751 0.570734 0.161997 -21.00000 -1.50000 AFIX 0 N11 3 0.526403 0.698716 0.250765 -21.00000 0.02628 0.02191 = 0.02256 0.00558 0.00076 -0.00009 MOLE 3 PART 0 O1 4 0.551380 0.621013 0.630275 11.00000 0.03069 0.06959 = 0.04775 -0.02591 -0.00046 -0.00014 H1WA 2 0.456491 0.588763 0.599443 11.00000 -1.50000 H1WB 2 0.648227 0.602863 0.592820 11.00000 -1.50000 HKLF 4 REM p21n in P2(1)/n REM R1 = 0.0660 for 2327 Fo > 4sig(Fo) and 0.0712 for all 2536 data REM 167 parameters refined using 259 restraints END WGHT 0.0904 0.1573 REM Highest difference peak 0.605, deepest hole -0.679, 1-sigma level 0.205 Q1 1 0.9113 0.7251 0.0666 11.00000 0.05 0.60 Q2 1 0.1388 0.6206 0.2788 11.00000 0.05 0.59 Q3 1 0.6084 0.4953 0.3437 11.00000 0.05 0.54 Q4 1 0.2915 0.5045 0.6011 11.00000 0.05 0.50 Q5 1 0.9879 0.4968 0.0450 11.00000 0.05 0.50 Q6 1 0.6863 0.5237 0.3835 11.00000 0.05 0.50 Q7 1 0.1169 0.3630 0.4659 11.00000 0.05 0.50 Q8 1 0.2290 0.4444 0.5531 11.00000 0.05 0.48 Q9 1 0.1952 0.4323 0.2633 11.00000 0.05 0.46 Q10 1 0.1153 0.3631 0.5578 11.00000 0.05 0.39