TITL 93SRC099 CELL 0.71069 7.8150 13.8390 18.4750 90.000 90.000 90.000 ZERR 4.00 0.0033 0.0049 0.0027 0.000 0.000 0.000 LATT 1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SFAC C H O N W I UNIT 68 40 12 8 4 8 MERG 2 FMAP 2 PLAN 20 ACTA BOND $H OMIT -3 55 SHEL 7 0.84 L.S. 10 WGHT 0.100000 FVAR 1.03750 I1 6 -0.045648 1.185928 10.250000 10.50000 0.01840 0.01367 = 0.02845 0.00000 0.00000 -0.00101 I2 6 0.269377 0.823684 10.250000 10.50000 0.02575 0.02006 = 0.01549 0.00000 0.00000 0.00710 W1 5 0.050702 0.986149 10.250000 10.50000 0.01143 0.01301 = 0.00781 0.00000 0.00000 -0.00204 N1 4 0.228662 1.046141 0.329078 11.00000 0.02233 0.02117 = 0.01050 -0.00047 -0.00277 -0.00178 O10 3 -0.348083 0.995985 10.250000 10.50000 0.01213 0.03834 = 0.05256 0.00000 0.00000 -0.00674 O20 3 -0.079396 0.869291 0.384472 11.00000 0.04453 0.03606 = 0.01705 0.01098 0.01533 -0.00903 C1 1 0.326171 1.073897 0.370732 11.00000 0.01960 0.01612 = 0.01556 0.00287 0.00322 0.00247 C2 1 0.443682 1.106736 0.425215 11.00000 0.02262 0.00688 = 0.01588 -0.00397 -0.00479 0.00119 C3 1 0.610466 1.133176 0.406151 11.00000 0.03115 0.01867 = 0.01267 0.00011 -0.00177 -0.00425 AFIX 43 H3 2 0.645483 1.132411 0.358044 11.00000 0.02076 AFIX 0 C4 1 0.721246 1.160284 0.460139 11.00000 0.02468 0.02129 = 0.03645 -0.00073 -0.00221 -0.00767 AFIX 43 H4 2 0.833678 1.176134 0.448690 11.00000 0.02081 AFIX 0 C5 1 0.667880 1.164214 0.530639 11.00000 0.03837 0.01651 = 0.02292 -0.00202 -0.01221 -0.00764 AFIX 43 H5 2 0.743623 1.184121 0.566487 11.00000 0.04821 AFIX 0 C6 1 0.503165 1.138976 0.548953 11.00000 0.04078 0.02551 = 0.01273 -0.00077 0.00111 0.00311 AFIX 43 H6 2 0.468666 1.142127 0.597072 11.00000 0.02399 AFIX 0 C7 1 0.388143 1.108926 0.496523 11.00000 0.02247 0.01881 = 0.01207 -0.00020 0.00213 -0.00034 AFIX 43 H7 2 0.277247 1.090801 0.508735 11.00000 0.00304 AFIX 0 C10 1 -0.199039 0.995553 10.250000 10.50000 0.02609 0.01493 = 0.01918 0.00000 0.00000 0.00317 C20 1 -0.034752 0.911325 0.333460 11.00000 0.01719 0.02166 = 0.02121 -0.00543 0.00133 -0.00072 HKLF 3 1.0 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 REM 93SRC099 REM R1 = 0.0346 for 1478 Fo > 4sig(Fo) and 0.0377 for all 1642 data REM 126 parameters refined using 0 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 1.264, deepest hole -2.117, 1-sigma level 0.264 Q1 1 0.1269 1.1191 0.2500 10.50000 0.05 1.26 Q2 1 -0.4476 0.9398 0.2500 10.50000 0.05 1.25 Q3 1 -0.1794 0.8937 0.2500 10.50000 0.05 1.21 Q4 1 0.2301 1.0678 0.2500 10.50000 0.05 1.11 Q5 1 -0.1323 1.0542 0.2500 10.50000 0.05 1.11 Q6 1 0.0281 0.9868 0.3742 11.00000 0.05 1.10 Q7 1 0.4098 0.8372 0.2500 10.50000 0.05 1.06 Q8 1 0.1120 0.8608 0.2500 10.50000 0.05 1.05 Q9 1 -0.3039 1.2187 0.2500 10.50000 0.05 1.02 Q10 1 -0.1118 1.3178 0.2500 10.50000 0.05 0.99 Q11 1 0.0800 0.7739 0.2500 10.50000 0.05 0.96 Q12 1 0.0658 0.8820 0.2883 11.00000 0.05 0.90 Q13 1 0.0207 0.9865 0.3079 11.00000 0.05 0.90 Q14 1 0.4558 0.8991 0.2500 10.50000 0.05 0.90 Q15 1 -0.1267 1.0087 0.3151 11.00000 0.05 0.82 Q16 1 -0.2123 1.1356 0.2500 10.50000 0.05 0.80 Q17 1 0.2050 0.7656 0.2500 10.50000 0.05 0.77 Q18 1 0.7234 1.2607 0.5552 11.00000 0.05 0.77 Q19 1 0.1220 0.8025 0.3054 11.00000 0.05 0.76 Q20 1 0.2206 0.9548 0.2500 10.50000 0.05 0.75