TITL sad in P-1 CELL 0.71073 9.0231 9.1863 12.5757 106.174 97.221 110.245 ZERR 2.00 0.0006 0.0006 0.0009 0.004 0.004 0.004 LATT 1 SFAC C H N O UNIT 28 50 6 10 TEMP -153 L.S. 8 BOND FMAP 2 PLAN 20 SIZE 0.06 0.04 0.01 HTAB N2 O2 EQIV $1 -x+2, -y+2, -z HTAB N3 N1_$1 ACTA BOND $H OMIT -3 55 SHEL 7 0.77 WGHT 0.000000 1.503800 EXTI 0.008832 FVAR 0.93588 C1 1 0.719064 0.870703 -0.403951 11.00000 0.03572 0.04647 = 0.02171 0.00915 0.00548 0.01976 C2 1 0.817272 0.788599 -0.468530 11.00000 0.05475 0.08976 = 0.02718 0.00744 0.00788 0.04482 AFIX 33 H22A 2 0.808713 0.689594 -0.450081 11.00000 -1.50000 H22B 2 0.931826 0.866077 -0.446231 11.00000 -1.50000 H22C 2 0.774520 0.757253 -0.550863 11.00000 -1.50000 AFIX 0 C3 1 0.728574 1.023955 -0.430452 11.00000 0.05636 0.04753 = 0.03389 0.01996 0.00922 0.01510 AFIX 33 H20A 2 0.664337 1.074207 -0.387945 11.00000 -1.50000 H20B 2 0.685097 0.993809 -0.512558 11.00000 -1.50000 H20C 2 0.842454 1.103196 -0.408033 11.00000 -1.50000 AFIX 0 C4 1 0.544859 0.747121 -0.430491 11.00000 0.04368 0.04550 = 0.03370 0.00652 0.00213 0.01055 AFIX 33 H18A 2 0.544106 0.649429 -0.412961 11.00000 -1.50000 H18B 2 0.493412 0.714231 -0.511646 11.00000 -1.50000 H18C 2 0.484317 0.797725 -0.384042 11.00000 -1.50000 AFIX 0 C5 1 0.749134 0.991886 -0.197650 11.00000 0.02654 0.02373 = 0.02961 0.01186 0.00920 0.00696 C6 1 0.813150 1.084840 -0.000424 11.00000 0.02395 0.02195 = 0.02639 0.01112 0.00535 0.00339 C7 1 0.706082 1.208505 0.137839 11.00000 0.03167 0.02918 = 0.02843 0.01072 0.01080 0.01234 AFIX 23 H14A 2 0.601519 1.164272 0.158678 11.00000 -1.20000 H14B 2 0.743979 1.330014 0.159500 11.00000 -1.20000 AFIX 0 C8 1 0.835455 1.160686 0.194756 11.00000 0.02704 0.02610 = 0.02528 0.00698 0.00888 0.00923 AFIX 13 H10 2 0.919237 1.260798 0.257091 11.00000 -1.20000 AFIX 0 C9 1 0.767411 1.024521 0.242197 11.00000 0.02400 0.02984 = 0.02572 0.00943 0.00439 0.00418 AFIX 23 H13A 2 0.854251 0.990870 0.268714 11.00000 -1.20000 H13B 2 0.723908 1.063640 0.307922 11.00000 -1.20000 AFIX 0 C10 1 0.549757 0.767023 0.188541 11.00000 0.02664 0.02725 = 0.02800 0.01136 0.00742 0.01033 C11 1 0.308476 0.506663 0.109362 11.00000 0.03129 0.02690 = 0.03795 0.01527 0.01245 0.00594 C12 1 0.391265 0.401830 0.140830 11.00000 0.05013 0.03140 = 0.04641 0.01952 0.01731 0.01281 AFIX 33 H21A 2 0.460776 0.460007 0.218720 11.00000 -1.50000 H21B 2 0.458145 0.381107 0.087496 11.00000 -1.50000 H21C 2 0.308628 0.296306 0.136707 11.00000 -1.50000 AFIX 0 C13 1 0.215652 0.559922 0.195557 11.00000 0.03701 0.03713 = 0.04695 0.01280 0.02159 0.00595 AFIX 33 H19A 2 0.288973 0.614502 0.272277 11.00000 -1.50000 H19B 2 0.124012 0.462463 0.194109 11.00000 -1.50000 H19C 2 0.174406 0.636978 0.175598 11.00000 -1.50000 AFIX 0 C14 1 0.199508 0.421618 -0.010847 11.00000 0.03241 0.02901 = 0.04239 0.01006 0.00711 0.00199 AFIX 33 H15A 2 0.147806 0.492629 -0.028808 11.00000 -1.50000 H15B 2 0.115263 0.316298 -0.016185 11.00000 -1.50000 H15C 2 0.265028 0.400960 -0.065240 11.00000 -1.50000 AFIX 0 N1 3 0.849551 1.020050 -0.097029 11.00000 0.02413 0.02838 = 0.02566 0.01201 0.00673 0.00919 N2 3 0.690096 1.130622 0.016460 11.00000 0.02905 0.03701 = 0.02530 0.01158 0.00740 0.01605 AFIX 43 H2 2 0.609828 1.115697 -0.038550 11.00000 -1.20000 AFIX 0 N3 3 0.908146 1.112650 0.100461 11.00000 0.01899 0.03357 = 0.02427 0.00956 0.00587 0.00701 AFIX 43 H1 2 1.002300 1.103142 0.108731 11.00000 -1.20000 AFIX 0 O1 4 0.802693 0.915645 -0.283911 11.00000 0.03233 0.04559 = 0.02189 0.01127 0.00584 0.02005 O2 4 0.629051 1.023810 -0.213283 11.00000 0.03071 0.04158 = 0.03005 0.01314 0.00724 0.01926 O3 4 0.638906 0.886233 0.152648 11.00000 0.02391 0.02549 = 0.02699 0.01033 0.00537 0.00540 O4 4 0.577255 0.764164 0.283423 11.00000 0.04019 0.03832 = 0.02928 0.01822 0.00606 0.00904 O5 4 0.431475 0.656129 0.098308 11.00000 0.02613 0.02591 = 0.02833 0.01174 0.00629 0.00573 HKLF 4 REM sad in P-1 REM R1 = 0.0883 for 2743 Fo > 4sig(Fo) and 0.1405 for all 4139 data REM 200 parameters refined using 0 restraints END WGHT 0.0000 1.5050 REM Highest difference peak 0.311, deepest hole -0.288, 1-sigma level 0.059 Q1 1 0.2689 0.5233 0.1636 11.00000 0.05 0.23 Q2 1 0.7186 0.8252 0.1434 11.00000 0.05 0.23 Q3 1 0.9423 0.9917 -0.0942 11.00000 0.05 0.23 Q4 1 0.8625 1.1622 0.4211 11.00000 0.05 0.22 Q5 1 0.7135 0.9543 -0.1368 11.00000 0.05 0.22 Q6 1 0.2925 0.3273 -0.1020 11.00000 0.05 0.21 Q7 1 0.6598 1.2250 -0.0288 11.00000 0.05 0.21 Q8 1 0.7709 0.8414 -0.4268 11.00000 0.05 0.20 Q9 1 0.7522 0.5985 -0.5625 11.00000 0.05 0.20 Q10 1 0.7698 0.9523 0.0613 11.00000 0.05 0.20 Q11 1 0.2529 0.4742 0.0567 11.00000 0.05 0.20 Q12 1 0.8223 1.0184 -0.0469 11.00000 0.05 0.19 Q13 1 0.2451 0.6641 -0.0016 11.00000 0.05 0.19 Q14 1 0.3545 0.4588 0.1252 11.00000 0.05 0.19 Q15 1 0.9220 1.1865 0.2610 11.00000 0.05 0.19 Q16 1 0.5858 0.9152 0.1006 11.00000 0.05 0.19 Q17 1 0.7506 0.8931 -0.3471 11.00000 0.05 0.19 Q18 1 0.1261 0.5287 0.2756 11.00000 0.05 0.19 Q19 1 0.1979 0.3839 0.2921 11.00000 0.05 0.19 Q20 1 0.8851 1.1727 -0.4718 11.00000 0.05 0.19