TITL 94SRC129 CELL 0.71069 16.2086 11.8714 15.9009 90.000 90.000 90.000 ZERR 4.00 0.0119 0.0115 0.0073 0.000 0.000 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N P MN TE UNIT 88 200 8 8 4 8 MERG 2 OMIT 0 1 4 OMIT 1 2 3 OMIT 0 2 4 OMIT -3 3 2 OMIT 0 2 2 OMIT 4 1 2 OMIT 2 7 3 OMIT -2 2 1 OMIT 5 3 4 OMIT 0 1 5 OMIT -5 3 1 OMIT -1 1 2 OMIT 5 3 2 OMIT 1 1 7 OMIT 4 2 4 OMIT 0 4 6 OMIT 2 0 6 OMIT 5 3 1 OMIT -2 4 2 OMIT 1 0 4 OMIT 0 1 3 OMIT -1 4 4 OMIT 0 2 1 EADP C8 C4 ISOR C4 ISOR C19 FMAP 2 PLAN 10 ACTA BOND $H TEMP 20 SIZE 0.24 0.20 0.14 L.S. 10 DAMP 500.00 15.00 WGHT 0.174100 FVAR 1.37602 TE1 6 0.609244 0.189971 0.755428 11.00000 0.08888 0.07835 = 0.08035 -0.01931 -0.02486 0.01463 TE2 6 0.881975 0.099860 0.727021 11.00000 0.09398 0.05913 = 0.12348 -0.00101 0.04167 -0.00736 MN1 5 0.748214 0.112788 0.815563 11.00000 0.02473 0.02195 = 0.03166 -0.00174 0.00298 0.00633 P1 4 0.640627 0.292952 0.864301 11.00000 0.02469 0.02956 = 0.02443 -0.00167 -0.00352 0.01009 P2 4 0.854087 -0.068895 0.764769 11.00000 0.02488 0.02495 = 0.02770 -0.00324 -0.00214 0.00577 N1 3 0.726200 0.238161 0.899515 11.00000 0.02202 0.03088 = 0.02258 -0.00395 -0.00507 0.01390 N2 3 0.771883 -0.054900 0.821445 11.00000 0.02585 0.01735 = 0.03226 -0.00234 0.00090 0.00184 C1 1 0.775879 0.278437 0.974528 11.00000 0.03515 0.06007 = 0.04422 -0.03344 -0.02069 0.01397 AFIX 13 H1 2 0.747930 0.342525 1.000937 11.00000 -1.20000 AFIX 0 C2 1 0.783201 0.182726 1.037202 11.00000 0.06157 0.11846 = 0.03605 0.01524 -0.02539 0.01336 AFIX 137 H2A 2 0.783455 0.112159 1.007718 11.00000 -1.50000 H2B 2 0.737194 0.184830 1.075191 11.00000 -1.50000 H2C 2 0.833590 0.190580 1.068385 11.00000 -1.50000 AFIX 0 C3 1 0.859994 0.312627 0.947399 11.00000 0.04246 0.11261 = 0.06099 0.00190 -0.00983 -0.02126 AFIX 137 H3A 2 0.857866 0.386653 0.923195 11.00000 -1.50000 H3B 2 0.880209 0.260172 0.906329 11.00000 -1.50000 H3C 2 0.896231 0.313136 0.995153 11.00000 -1.50000 AFIX 0 C4 1 0.554851 0.279659 0.943046 11.00000 0.03897 0.04751 = 0.05238 0.00321 -0.00051 0.01287 C5 1 0.549043 0.160614 0.966031 11.00000 0.03601 0.11158 = 0.08884 0.03654 0.03374 -0.00037 AFIX 137 H5A 2 0.517479 0.121131 0.924308 11.00000 -1.50000 H5B 2 0.522416 0.153731 1.019714 11.00000 -1.50000 H5C 2 0.603425 0.128851 0.969157 11.00000 -1.50000 AFIX 0 C6 1 0.565561 0.347391 1.019416 11.00000 0.08957 0.12472 = 0.03485 -0.00681 0.01836 0.03608 AFIX 137 H6A 2 0.565325 0.425900 1.004947 11.00000 -1.50000 H6B 2 0.617151 0.328547 1.045522 11.00000 -1.50000 H6C 2 0.521216 0.332058 1.057765 11.00000 -1.50000 AFIX 0 C7 1 0.469985 0.311976 0.901887 11.00000 0.02520 0.14966 = 0.07338 -0.01077 -0.00210 0.03541 AFIX 137 H7A 2 0.469509 0.391035 0.889203 11.00000 -1.50000 H7B 2 0.426031 0.294971 0.940310 11.00000 -1.50000 H7C 2 0.462551 0.269672 0.850994 11.00000 -1.50000 AFIX 0 C8 1 0.655756 0.439019 0.823218 11.00000 0.03897 0.04751 = 0.05238 0.00321 -0.00051 0.01287 C9 1 0.677649 0.517595 0.891602 11.00000 0.11825 0.04394 = 0.09906 -0.01783 0.00598 0.00572 AFIX 137 H9A 2 0.632898 0.521946 0.931018 11.00000 -1.50000 H9B 2 0.688013 0.590949 0.868490 11.00000 -1.50000 H9C 2 0.726274 0.490997 0.919777 11.00000 -1.50000 AFIX 0 C10 1 0.577037 0.481130 0.780995 11.00000 0.10417 0.05580 = 0.11375 0.01329 -0.02964 0.01761 AFIX 137 H10A 2 0.584571 0.557736 0.763245 11.00000 -1.50000 H10B 2 0.532072 0.477209 0.820181 11.00000 -1.50000 H10C 2 0.564947 0.434939 0.732996 11.00000 -1.50000 AFIX 0 C11 1 0.725288 0.431288 0.763237 11.00000 0.10710 0.04428 = 0.06067 0.01620 0.00584 -0.02027 AFIX 137 H11A 2 0.721705 0.491808 0.723361 11.00000 -1.50000 H11B 2 0.722790 0.360547 0.734097 11.00000 -1.50000 H11C 2 0.776493 0.436493 0.793329 11.00000 -1.50000 AFIX 0 C12 1 0.723732 -0.144081 0.864064 11.00000 0.03978 0.02943 = 0.06151 0.02392 0.00991 0.01156 AFIX 13 H12 2 0.752185 -0.215953 0.855234 11.00000 -1.20000 AFIX 0 C13 1 0.639321 -0.152367 0.824127 11.00000 0.03925 0.05298 = 0.13170 0.01776 0.01025 -0.01953 AFIX 137 H13A 2 0.608341 -0.211098 0.851055 11.00000 -1.50000 H13B 2 0.645145 -0.169294 0.765390 11.00000 -1.50000 H13C 2 0.610867 -0.081970 0.830573 11.00000 -1.50000 AFIX 0 C14 1 0.716565 -0.126606 0.950908 11.00000 0.06450 0.10590 = 0.08002 0.05446 0.03493 0.00264 AFIX 137 H14A 2 0.680470 -0.182399 0.974491 11.00000 -1.50000 H14B 2 0.694315 -0.052931 0.961158 11.00000 -1.50000 H14C 2 0.769999 -0.132516 0.976574 11.00000 -1.50000 AFIX 0 C15 1 0.837172 -0.152534 0.666674 11.00000 0.03442 0.06072 = 0.03615 -0.02464 -0.00614 -0.00225 C16 1 0.766752 -0.094942 0.617659 11.00000 0.08882 0.07544 = 0.05730 -0.00197 -0.04059 -0.00776 AFIX 137 H16A 2 0.757893 -0.020649 0.639725 11.00000 -1.50000 H16B 2 0.717130 -0.138403 0.623459 11.00000 -1.50000 H16C 2 0.781390 -0.089921 0.559279 11.00000 -1.50000 AFIX 0 C17 1 0.902625 -0.147812 0.607411 11.00000 0.15937 0.13251 = 0.07716 -0.07949 0.03013 -0.02544 AFIX 137 H17A 2 0.926490 -0.073802 0.607759 11.00000 -1.50000 H17B 2 0.881653 -0.164193 0.552289 11.00000 -1.50000 H17C 2 0.943978 -0.202248 0.622122 11.00000 -1.50000 AFIX 0 C18 1 0.813566 -0.270477 0.686149 11.00000 0.22209 0.02725 = 0.07799 -0.02353 -0.00303 -0.00061 AFIX 137 H18A 2 0.758789 -0.284649 0.665771 11.00000 -1.50000 H18B 2 0.815112 -0.281928 0.745894 11.00000 -1.50000 H18C 2 0.851529 -0.321145 0.659380 11.00000 -1.50000 AFIX 0 C19 1 0.944331 -0.122469 0.828708 11.00000 0.02529 0.08039 = 0.04542 -0.01189 -0.02591 0.03209 C20 1 1.026514 -0.117549 0.778810 11.00000 0.03532 0.06735 = 0.10462 0.00305 0.00907 0.00775 AFIX 137 H20A 2 1.071334 -0.103774 0.816916 11.00000 -1.50000 H20B 2 1.023843 -0.057865 0.738164 11.00000 -1.50000 H20C 2 1.035216 -0.187963 0.750478 11.00000 -1.50000 AFIX 0 C21 1 0.933137 -0.239886 0.857818 11.00000 0.03113 0.13646 = 0.05784 0.03168 -0.00324 0.03812 AFIX 137 H21A 2 0.880692 -0.246926 0.885376 11.00000 -1.50000 H21B 2 0.976384 -0.258974 0.896529 11.00000 -1.50000 H21C 2 0.935072 -0.289925 0.810432 11.00000 -1.50000 AFIX 0 C22 1 0.950398 -0.044249 0.901807 11.00000 0.11090 0.17676 = 0.08731 -0.08346 -0.06675 0.08911 AFIX 137 H22A 2 0.966717 0.029057 0.882492 11.00000 -1.50000 H22B 2 0.990661 -0.072239 0.940845 11.00000 -1.50000 H22C 2 0.897724 -0.039199 0.929152 11.00000 -1.50000 HKLF 3 1.0 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 REM 94SRC129 REM R1 = 0.0883 for 2362 Fo > 4sig(Fo) and 0.1211 for all 3900 data REM 272 parameters refined using 12 restraints END WGHT 0.1732 0.0000 REM Highest difference peak 2.656, deepest hole -1.404, 1-sigma level 0.240 Q1 1 0.8250 -0.0672 0.7788 11.00000 0.05 1.47 Q2 1 0.6299 0.4403 0.8268 11.00000 0.05 1.01 Q3 1 0.5802 0.3748 1.0264 11.00000 0.05 0.83 Q4 1 0.5552 0.3203 0.9390 11.00000 0.05 0.75 Q5 1 0.8368 -0.3176 0.6902 11.00000 0.05 0.71 Q6 1 0.7962 -0.1558 0.6608 11.00000 0.05 0.70 Q7 1 0.9045 -0.1773 0.5929 11.00000 0.05 0.68 Q8 1 0.7501 0.2528 0.8121 11.00000 0.05 0.68 Q9 1 0.9579 -0.0640 0.9212 11.00000 0.05 0.66 Q10 1 0.9241 -0.1005 0.5927 11.00000 0.05 0.63