TITL 2007src0237r in P2(1)/c CELL 0.71073 10.7229 10.2395 20.1530 90.000 92.7121 90.000 ZERR 4.00 0.0001 0.0001 0.0002 0.000 0.0007 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O SI UNIT 84 112 8 8 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.06 0.10 0.16 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.034600 1.200700 FVAR 0.82138 C1 1 0.671465 -0.200357 0.139774 11.00000 0.01628 0.01691 = 0.01688 0.00097 -0.00094 0.00157 C2 1 0.787638 -0.023012 0.102727 11.00000 0.01558 0.01702 = 0.02049 0.00042 0.00163 -0.00116 C3 1 0.823456 -0.151967 0.068659 11.00000 0.01623 0.01806 = 0.02152 0.00084 0.00034 -0.00091 C4 1 0.735538 0.067750 0.047540 11.00000 0.01946 0.01583 = 0.02252 0.00092 -0.00069 -0.00224 C5 1 0.610137 0.102301 0.041888 11.00000 0.02009 0.01983 = 0.02284 -0.00116 -0.00033 -0.00156 AFIX 43 H5 2 0.554616 0.072437 0.073974 11.00000 -1.20000 AFIX 0 C6 1 0.565412 0.180512 -0.010591 11.00000 0.02356 0.02267 = 0.02916 -0.00049 -0.00674 0.00060 AFIX 43 H6 2 0.479710 0.204338 -0.013701 11.00000 -1.20000 AFIX 0 C7 1 0.644351 0.223739 -0.058117 11.00000 0.03629 0.02297 = 0.02573 0.00454 -0.00785 -0.00394 AFIX 43 H7 2 0.613401 0.277102 -0.093774 11.00000 -1.20000 AFIX 0 C8 1 0.769469 0.188371 -0.053234 11.00000 0.03278 0.03244 = 0.02833 0.00891 0.00212 -0.00761 AFIX 43 H8 2 0.824364 0.217648 -0.085757 11.00000 -1.20000 AFIX 0 C9 1 0.814778 0.110579 -0.001175 11.00000 0.02149 0.02863 = 0.03085 0.00691 0.00208 -0.00253 AFIX 43 H9 2 0.900343 0.086166 0.001429 11.00000 -1.20000 AFIX 0 C10 1 0.903578 0.029107 0.141854 11.00000 0.01601 0.01961 = 0.02378 -0.00073 0.00072 -0.00072 C11 1 0.943946 0.157379 0.137674 11.00000 0.02450 0.02261 = 0.03645 0.00442 -0.00625 -0.00458 AFIX 43 H11 2 0.899516 0.216961 0.109205 11.00000 -1.20000 AFIX 0 C12 1 1.049094 0.199577 0.174872 11.00000 0.02762 0.02655 = 0.04221 -0.00055 -0.00494 -0.00931 AFIX 43 H12 2 1.075499 0.287837 0.171769 11.00000 -1.20000 AFIX 0 C13 1 1.115188 0.114290 0.216169 11.00000 0.02010 0.03670 = 0.03527 -0.00721 -0.00536 -0.00212 AFIX 43 H13 2 1.187157 0.143362 0.241238 11.00000 -1.20000 AFIX 0 C14 1 1.075737 -0.014395 0.220827 11.00000 0.02768 0.03208 = 0.03292 -0.00101 -0.00832 0.00597 AFIX 43 H14 2 1.120793 -0.073763 0.249143 11.00000 -1.20000 AFIX 0 C15 1 0.970257 -0.056393 0.184040 11.00000 0.02538 0.02137 = 0.02884 0.00028 -0.00332 0.00148 AFIX 43 H15 2 0.943341 -0.144381 0.187707 11.00000 -1.20000 AFIX 0 C16 1 0.645546 -0.518646 0.096231 11.00000 0.05503 0.02129 = 0.04287 -0.00812 0.02102 -0.01191 AFIX 137 H16A 2 0.659558 -0.521008 0.144623 11.00000 -1.50000 H16B 2 0.651182 -0.607361 0.078374 11.00000 -1.50000 H16C 2 0.562440 -0.482847 0.085032 11.00000 -1.50000 AFIX 0 C17 1 0.740875 -0.405169 -0.031803 11.00000 0.03633 0.03314 = 0.02226 -0.00663 0.00077 -0.00031 AFIX 137 H17A 2 0.655221 -0.376759 -0.043121 11.00000 -1.50000 H17B 2 0.754753 -0.491463 -0.051148 11.00000 -1.50000 H17C 2 0.799750 -0.342432 -0.049543 11.00000 -1.50000 AFIX 0 C18 1 0.926033 -0.467605 0.084664 11.00000 0.03923 0.03144 = 0.03234 0.00086 0.00239 0.01523 AFIX 137 H18A 2 0.986267 -0.406169 0.067063 11.00000 -1.50000 H18B 2 0.940767 -0.555025 0.066856 11.00000 -1.50000 H18C 2 0.936017 -0.469765 0.133241 11.00000 -1.50000 AFIX 0 C19 1 0.674287 0.184146 0.217973 11.00000 0.04195 0.02300 = 0.04313 -0.01174 0.00873 -0.00284 AFIX 137 H19A 2 0.762340 0.184750 0.233399 11.00000 -1.50000 H19B 2 0.625114 0.233792 0.249067 11.00000 -1.50000 H19C 2 0.665679 0.224158 0.173819 11.00000 -1.50000 AFIX 0 C20 1 0.659738 -0.070256 0.293054 11.00000 0.04024 0.04114 = 0.02039 -0.00075 0.00043 0.01240 AFIX 137 H20A 2 0.635112 -0.162297 0.289895 11.00000 -1.50000 H20B 2 0.616483 -0.028393 0.329164 11.00000 -1.50000 H20C 2 0.750162 -0.064279 0.302104 11.00000 -1.50000 AFIX 0 C21 1 0.445227 0.013113 0.196963 11.00000 0.02247 0.02943 = 0.02663 -0.00079 0.00509 0.00530 AFIX 137 H21A 2 0.423519 0.072225 0.159953 11.00000 -1.50000 H21B 2 0.404136 0.042461 0.236738 11.00000 -1.50000 H21C 2 0.417336 -0.075531 0.185470 11.00000 -1.50000 AFIX 0 N1 3 0.748784 -0.250596 0.090861 11.00000 0.01760 0.01650 = 0.01859 -0.00056 0.00322 -0.00034 N2 3 0.692096 -0.069133 0.147804 11.00000 0.01696 0.01559 = 0.01939 0.00023 0.00289 -0.00009 O1 4 0.598921 -0.265534 0.170643 11.00000 0.02354 0.01874 = 0.02272 0.00184 0.00637 -0.00219 O2 4 0.903660 -0.165198 0.028826 11.00000 0.02289 0.02556 = 0.03261 -0.00214 0.01162 -0.00229 SI1 5 0.765278 -0.414349 0.059749 11.00000 0.02614 0.01630 = 0.01995 -0.00227 0.00427 -0.00005 SI2 5 0.617042 0.013464 0.213497 11.00000 0.02109 0.01851 = 0.01941 -0.00219 0.00150 0.00269 HKLF 4 REM 2007src0237r in P2(1)/c REM R1 = 0.0338 for 4629 Fo > 4sig(Fo) and 0.0380 for all 5047 data REM 250 parameters refined using 0 restraints END WGHT 0.0346 1.2007 REM Highest difference peak 0.349, deepest hole -0.245, 1-sigma level 0.045 Q1 1 0.7621 0.0231 0.0729 11.00000 0.05 0.35 Q2 1 0.8450 0.0058 0.1211 11.00000 0.05 0.32 Q3 1 0.6417 0.1163 0.2119 11.00000 0.05 0.30 Q4 1 0.5233 0.0126 0.2045 11.00000 0.05 0.30 Q5 1 0.8036 -0.0810 0.0847 11.00000 0.05 0.28 Q6 1 0.6770 0.0932 0.0476 11.00000 0.05 0.28 Q7 1 0.7571 -0.4069 0.0107 11.00000 0.05 0.27 Q8 1 0.6445 -0.0343 0.2545 11.00000 0.05 0.27 Q9 1 0.7052 -0.4703 0.0835 11.00000 0.05 0.26 Q10 1 0.8584 -0.4391 0.0734 11.00000 0.05 0.26