TITL 2007src1053 in Pbca CELL 0.71073 13.0538 15.5288 19.1088 90.000 90.000 90.000 ZERR 8.00 0.0003 0.0003 0.0004 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O S CL UNIT 160 240 8 16 8 8 BOND $H OMIT -3 55 SHEL 7 0.77 OMIT 2 0 0 OMIT 0 6 0 ACTA SIZE 0.6x0.5x0.5 TEMP -153 L.S. 8 FMAP 2 PLAN 20 WGHT 0.050800 3.000900 FVAR 0.11992 S1 5 0.279941 0.829236 0.096155 11.00000 0.01772 0.01010 = 0.02033 0.00097 0.00292 0.00112 CL1 6 0.062500 0.999408 0.195426 11.00000 0.03243 0.02226 = 0.03612 0.01087 0.01195 0.00487 O1 4 0.291787 0.809252 0.023145 11.00000 0.02874 0.01596 = 0.02251 -0.00335 0.00851 0.00060 O2 4 0.350199 0.793363 0.146094 11.00000 0.01943 0.01728 = 0.03270 0.00518 -0.00272 0.00323 N1 3 0.287506 0.932767 0.105364 11.00000 0.02051 0.01051 = 0.01744 0.00160 -0.00072 -0.00001 C16 1 0.029293 0.760174 0.205942 11.00000 0.02454 0.01957 = 0.01779 0.00172 0.00275 0.00147 AFIX 43 H16 2 0.009461 0.756929 0.253703 11.00000 -1.20000 AFIX 0 C14 1 0.155437 0.794837 0.118955 11.00000 0.01752 0.00849 = 0.01887 0.00041 0.00048 0.00171 C18 1 -0.011092 0.744678 0.084283 11.00000 0.02251 0.02072 = 0.02138 0.00095 -0.00582 -0.00213 AFIX 43 H18 2 -0.057994 0.729557 0.048310 11.00000 -1.20000 AFIX 0 C15 1 0.127247 0.787771 0.189050 11.00000 0.02249 0.01593 = 0.01574 -0.00043 -0.00191 -0.00077 AFIX 43 H15 2 0.174739 0.801744 0.224969 11.00000 -1.20000 AFIX 0 C2 1 0.210942 1.073063 0.110829 11.00000 0.02118 0.01005 = 0.01995 0.00035 0.00080 -0.00020 AFIX 13 H2 2 0.228393 1.123986 0.081097 11.00000 -1.20000 AFIX 0 C9 1 0.193251 1.061920 -0.055468 11.00000 0.02132 0.01877 = 0.01961 0.00211 -0.00181 0.00017 AFIX 23 H9A 2 0.125951 1.032673 -0.057821 11.00000 -1.20000 H9B 2 0.182750 1.119463 -0.034351 11.00000 -1.20000 AFIX 0 C17 1 -0.040674 0.737080 0.153994 11.00000 0.01908 0.01414 = 0.02530 0.00306 0.00079 0.00169 C3 1 0.296441 1.064117 0.165514 11.00000 0.02571 0.01578 = 0.02382 -0.00328 -0.00270 -0.00113 AFIX 23 H3A 2 0.360175 1.091801 0.148709 11.00000 -1.20000 H3B 2 0.275910 1.091480 0.210157 11.00000 -1.20000 AFIX 0 C8 1 0.266271 1.009270 -0.009355 11.00000 0.02165 0.01072 = 0.01774 0.00034 0.00033 -0.00013 AFIX 13 H8 2 0.275832 0.952130 -0.032588 11.00000 -1.20000 AFIX 0 C19 1 0.085877 0.774008 0.066572 11.00000 0.02501 0.01669 = 0.01501 0.00160 -0.00116 0.00094 AFIX 43 H19 2 0.104674 0.779838 0.018778 11.00000 -1.20000 AFIX 0 C6 1 0.021984 1.110227 0.088080 11.00000 0.02170 0.01975 = 0.02329 -0.00116 0.00056 -0.00093 AFIX 23 H6A 2 0.046940 1.157066 0.057345 11.00000 -1.20000 H6B 2 0.010750 1.058758 0.058486 11.00000 -1.20000 AFIX 0 C5 1 0.104494 1.089707 0.141807 11.00000 0.02626 0.01301 = 0.02193 0.00041 0.00329 0.00023 AFIX 13 H5 2 0.110490 1.140841 0.173352 11.00000 -1.20000 AFIX 0 C4 1 0.312612 0.967767 0.175531 11.00000 0.02816 0.01752 = 0.02031 -0.00231 -0.00542 0.00053 AFIX 23 H4A 2 0.384345 0.954787 0.188628 11.00000 -1.20000 H4B 2 0.266107 0.944410 0.211789 11.00000 -1.20000 AFIX 0 C1 1 0.220516 0.991965 0.063617 11.00000 0.01785 0.00960 = 0.01904 0.00117 -0.00125 -0.00041 AFIX 13 H1 2 0.151373 0.965091 0.058081 11.00000 -1.20000 AFIX 0 C7 1 -0.079706 1.137236 0.119737 11.00000 0.02673 0.02776 = 0.03032 -0.00392 -0.00093 0.00665 AFIX 137 H7A 2 -0.102740 1.093188 0.152922 11.00000 -1.50000 H7B 2 -0.130727 1.143735 0.082488 11.00000 -1.50000 H7C 2 -0.071306 1.192224 0.144241 11.00000 -1.50000 AFIX 0 C20 1 -0.144767 0.702107 0.173067 11.00000 0.02257 0.02943 = 0.03634 0.00465 0.00190 -0.00411 AFIX 137 H20A 2 -0.139029 0.640629 0.183966 11.00000 -1.50000 H20B 2 -0.191790 0.710007 0.133608 11.00000 -1.50000 H20C 2 -0.171126 0.732957 0.214024 11.00000 -1.50000 AFIX 0 C13 1 0.371018 1.053031 -0.007122 11.00000 0.02026 0.02277 = 0.02331 0.00487 0.00046 -0.00195 AFIX 23 H13A 2 0.418627 1.017908 0.021367 11.00000 -1.20000 H13B 2 0.364362 1.110149 0.015437 11.00000 -1.20000 AFIX 0 C11 1 0.341735 1.114247 -0.127761 11.00000 0.03414 0.03108 = 0.02694 0.01181 0.00352 -0.00213 AFIX 23 H11A 2 0.335287 1.174009 -0.110265 11.00000 -1.20000 H11B 2 0.369941 1.116664 -0.175813 11.00000 -1.20000 AFIX 0 C10 1 0.236445 1.072247 -0.129472 11.00000 0.03201 0.02495 = 0.01992 0.00532 -0.00134 0.00177 AFIX 23 H10A 2 0.241586 1.015011 -0.152018 11.00000 -1.20000 H10B 2 0.189247 1.108078 -0.157697 11.00000 -1.20000 AFIX 0 C12 1 0.415044 1.064166 -0.080739 11.00000 0.02505 0.03189 = 0.02776 0.00918 0.00508 -0.00267 AFIX 23 H12A 2 0.481170 1.095181 -0.077864 11.00000 -1.20000 H12B 2 0.428184 1.006798 -0.101479 11.00000 -1.20000 HKLF 4 REM 2007src1053 in Pbca REM R1 = 0.0406 for 3598 Fo > 4sig(Fo) and 0.0550 for all 4422 data REM 228 parameters refined using 0 restraints END WGHT 0.0419 3.4245 REM Highest difference peak 0.875, deepest hole -0.417, 1-sigma level 0.059 Q1 1 -0.0431 1.0531 0.2119 11.00000 0.05 0.88 Q2 1 0.2146 1.0303 0.0892 11.00000 0.05 0.37 Q3 1 -0.0200 0.7265 0.1197 11.00000 0.05 0.30 Q4 1 0.2178 1.0685 -0.0927 11.00000 0.05 0.28 Q5 1 0.1594 1.0642 0.1323 11.00000 0.05 0.28 Q6 1 0.2400 1.0022 0.0270 11.00000 0.05 0.27 Q7 1 0.2164 0.8051 0.1090 11.00000 0.05 0.27 Q8 1 0.2319 1.0366 -0.0328 11.00000 0.05 0.27 Q9 1 0.3149 1.0321 -0.0121 11.00000 0.05 0.26 Q10 1 0.2432 1.0579 0.1389 11.00000 0.05 0.26 Q11 1 0.2551 0.9582 0.0848 11.00000 0.05 0.26 Q12 1 0.1385 0.8060 0.1487 11.00000 0.05 0.26 Q13 1 -0.0224 1.1318 0.1047 11.00000 0.05 0.23 Q14 1 0.0001 0.7400 0.1795 11.00000 0.05 0.21 Q15 1 0.2943 0.9463 0.1328 11.00000 0.05 0.21 Q16 1 -0.0817 0.7212 0.1591 11.00000 0.05 0.20 Q17 1 0.3418 0.9215 0.0959 11.00000 0.05 0.20 Q18 1 0.1754 0.7807 0.1185 11.00000 0.05 0.19 Q19 1 0.1181 0.7856 0.0953 11.00000 0.05 0.19 Q20 1 0.3385 0.8095 -0.0277 11.00000 0.05 0.19