TITL 01SOT096 P2(1)2(1)2(1) CELL 0.71073 11.4829 14.5419 15.7595 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0003 0.0004 0.000 0.000 0.000 LATT -1 SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 - X, - Y, 1/2 + Z SFAC C H N O SI UNIT 108 144 8 24 4 MERG 2 SHEL 7 0.84 FMAP 2 TWIN PLAN 10 ACTA L.S. 4 TEMP -153.00 WGHT 0.043500 EXTI 0.005131 BASF 0.52404 FVAR 0.31161 C1 1 0.245970 0.307475 0.550080 11.00000 0.02369 0.01165 = 0.01808 -0.00167 0.00717 0.00236 C2 1 0.316759 0.372231 0.587289 11.00000 0.02298 0.02061 = 0.01925 0.00025 -0.00095 0.00087 AFIX 43 H2 2 0.384035 0.354225 0.618191 11.00000 -1.20000 AFIX 0 C3 1 0.287770 0.464697 0.578725 11.00000 0.02185 0.01722 = 0.02169 -0.00108 -0.00062 -0.00109 AFIX 43 H3 2 0.335652 0.510416 0.603962 11.00000 -1.20000 AFIX 0 C4 1 0.188847 0.490626 0.533313 11.00000 0.02244 0.01675 = 0.01211 0.00125 0.00410 -0.00095 C5 1 0.118841 0.422768 0.497058 11.00000 0.02183 0.02227 = 0.01751 0.00028 -0.00031 0.00031 AFIX 43 H5 2 0.051150 0.440016 0.466271 11.00000 -1.20000 AFIX 0 C6 1 0.146898 0.330308 0.505423 11.00000 0.02179 0.01882 = 0.02130 -0.00562 0.00453 -0.00531 AFIX 43 H6 2 0.099072 0.284029 0.481012 11.00000 -1.20000 AFIX 0 C7 1 0.156294 0.590522 0.522271 11.00000 0.01803 0.01791 = 0.01367 -0.00051 0.00022 -0.00190 AFIX 13 H7 2 0.138541 0.602695 0.461174 11.00000 -1.20000 AFIX 0 C8 1 0.053870 0.623500 0.577281 11.00000 0.01724 0.01822 = 0.01576 -0.00208 0.00219 -0.00246 AFIX 23 H8A 2 0.049191 0.587383 0.630422 11.00000 -1.20000 H8B 2 -0.020629 0.617144 0.546212 11.00000 -1.20000 AFIX 0 C9 1 0.079778 0.726308 0.596813 11.00000 0.01470 0.01704 = 0.01604 0.00045 -0.00044 0.00017 C10 1 0.016345 0.790989 0.533877 11.00000 0.01934 0.02020 = 0.01546 -0.00098 -0.00269 0.00069 AFIX 23 H10A 2 -0.060446 0.765607 0.517534 11.00000 -1.20000 H10B 2 0.005114 0.852851 0.558794 11.00000 -1.20000 AFIX 0 C11 1 0.098088 0.794790 0.458075 11.00000 0.01926 0.01493 = 0.01779 -0.00030 -0.00032 0.00144 AFIX 13 H11 2 0.088692 0.737630 0.423469 11.00000 -1.20000 AFIX 0 C12 1 0.209086 0.736037 0.568527 11.00000 0.02090 0.01409 = 0.01617 0.00019 0.00201 0.00064 AFIX 13 H12 2 0.256124 0.763297 0.615634 11.00000 -1.20000 AFIX 0 C13 1 0.084077 0.877881 0.401518 11.00000 0.01676 0.01419 = 0.01791 0.00114 0.00301 0.00289 C14 1 0.122788 0.964589 0.425891 11.00000 0.02382 0.01917 = 0.01973 0.00100 -0.00218 -0.00207 AFIX 43 H14 2 0.159471 0.972650 0.479409 11.00000 -1.20000 AFIX 0 C15 1 0.108002 1.039160 0.372372 11.00000 0.02346 0.01667 = 0.03192 0.00090 -0.00441 -0.00272 AFIX 43 H15 2 0.133860 1.098654 0.388653 11.00000 -1.20000 AFIX 0 C16 1 0.054929 1.025264 0.294902 11.00000 0.01639 0.02064 = 0.02821 0.00932 0.00337 0.00280 C17 1 0.014785 0.940395 0.269137 11.00000 0.02104 0.02449 = 0.01763 0.00166 -0.00167 0.00157 AFIX 43 H17 2 -0.021542 0.932528 0.215466 11.00000 -1.20000 AFIX 0 C18 1 0.029175 0.867127 0.324031 11.00000 0.02095 0.01876 = 0.02230 -0.00195 -0.00174 -0.00201 AFIX 43 H18 2 0.000786 0.808206 0.308218 11.00000 -1.20000 AFIX 0 C19 1 0.097248 0.660323 0.782740 11.00000 0.02353 0.02383 = 0.01640 -0.00113 -0.00354 -0.00217 AFIX 13 H19 2 0.053631 0.605493 0.761370 11.00000 -1.20000 AFIX 0 C20 1 0.064873 0.670336 0.876823 11.00000 0.03646 0.04817 = 0.01938 0.00735 0.00038 0.00877 AFIX 33 H20A 2 -0.017997 0.685525 0.881774 11.00000 -1.50000 H20B 2 0.111505 0.719534 0.902350 11.00000 -1.50000 H20C 2 0.080451 0.612340 0.906391 11.00000 -1.50000 AFIX 0 C21 1 0.226705 0.636559 0.775015 11.00000 0.02587 0.02625 = 0.02760 0.00670 -0.00243 0.00233 AFIX 33 H21A 2 0.247017 0.628931 0.715029 11.00000 -1.50000 H21B 2 0.242554 0.579208 0.805561 11.00000 -1.50000 H21C 2 0.273409 0.686326 0.799511 11.00000 -1.50000 AFIX 0 C22 1 -0.107741 0.782688 0.734282 11.00000 0.01836 0.03102 = 0.01561 -0.00344 0.00008 0.00437 AFIX 13 H22 2 -0.112468 0.797759 0.796097 11.00000 -1.20000 AFIX 0 C23 1 -0.181766 0.696336 0.723084 11.00000 0.02071 0.04106 = 0.02881 -0.00091 -0.00032 -0.00490 AFIX 33 H23A 2 -0.144426 0.644627 0.752240 11.00000 -1.50000 H23B 2 -0.189135 0.682188 0.662522 11.00000 -1.50000 H23C 2 -0.259256 0.706758 0.747301 11.00000 -1.50000 AFIX 0 C24 1 -0.164661 0.864686 0.688627 11.00000 0.02212 0.04373 = 0.02834 -0.00112 0.00115 0.01282 AFIX 33 H24A 2 -0.116481 0.919657 0.696480 11.00000 -1.50000 H24B 2 -0.242310 0.875596 0.712387 11.00000 -1.50000 H24C 2 -0.171449 0.851041 0.627932 11.00000 -1.50000 AFIX 0 C25 1 0.140705 0.866179 0.743259 11.00000 0.01869 0.02339 = 0.02103 -0.00487 -0.00223 0.00119 AFIX 13 H25 2 0.219571 0.842931 0.759510 11.00000 -1.20000 AFIX 0 C26 1 0.091408 0.913506 0.822772 11.00000 0.03698 0.03224 = 0.02743 -0.01191 -0.00184 0.00183 AFIX 33 H26A 2 0.078451 0.867527 0.867244 11.00000 -1.50000 H26B 2 0.017424 0.943433 0.808688 11.00000 -1.50000 H26C 2 0.146931 0.959722 0.843061 11.00000 -1.50000 AFIX 0 C27 1 0.161208 0.939380 0.674421 11.00000 0.03118 0.01996 = 0.03067 -0.00342 -0.00257 -0.00255 AFIX 33 H27A 2 0.193190 0.910034 0.623522 11.00000 -1.50000 H27B 2 0.216321 0.985488 0.695496 11.00000 -1.50000 H27C 2 0.087178 0.969259 0.660381 11.00000 -1.50000 AFIX 0 N1 3 0.280850 0.209754 0.556154 11.00000 0.02866 0.01869 = 0.02392 -0.00053 0.00557 0.00173 N2 3 0.040427 1.104053 0.237824 11.00000 0.01859 0.02943 = 0.04370 0.01883 -0.00325 -0.00021 O1 4 0.374336 0.191320 0.589718 11.00000 0.03198 0.02323 = 0.05042 0.00296 -0.00235 0.00687 O2 4 0.214746 0.151450 0.526975 11.00000 0.04506 0.01737 = 0.05011 -0.00904 -0.00429 -0.00447 O3 4 0.059843 1.181174 0.266479 11.00000 0.04465 0.02252 = 0.06843 0.01914 -0.01766 -0.00675 O4 4 0.009689 1.089884 0.164477 11.00000 0.05601 0.04884 = 0.03607 0.02470 -0.01371 0.00106 O5 4 0.251993 0.647255 0.548499 11.00000 0.01606 0.01422 = 0.02310 -0.00027 0.00217 0.00038 O6 4 0.211962 0.795325 0.496532 11.00000 0.01706 0.01666 = 0.01913 0.00540 0.00192 -0.00060 SI1 5 0.051905 0.760474 0.713015 11.00000 0.01564 0.02014 = 0.01415 -0.00160 -0.00020 0.00081 HKLF 4 REM 01SOT096 P2(1)2(1)2(1) REM R1 = 0.0307 for 2328 Fo > 4sig(Fo) and 0.0363 for all 2624 data REM 327 parameters refined using 0 restraints END WGHT 0.0415 0.0000 REM Highest difference peak 0.287, deepest hole -0.201, 1-sigma level 0.038 Q1 1 0.2942 0.7541 0.5949 11.00000 0.05 0.29 Q2 1 -0.0368 0.7664 0.7213 11.00000 0.05 0.21 Q3 1 0.0847 0.6327 0.7695 11.00000 0.05 0.17 Q4 1 0.1326 0.7260 0.5900 11.00000 0.05 0.15 Q5 1 0.0502 0.7501 0.5749 11.00000 0.05 0.15 Q6 1 0.0916 0.8413 0.4259 11.00000 0.05 0.15 Q7 1 0.0646 0.6824 0.5998 11.00000 0.05 0.14 Q8 1 -0.2797 0.7241 0.7222 11.00000 0.05 0.14 Q9 1 0.2417 0.9050 0.4673 11.00000 0.05 0.14 Q10 1 0.0809 0.8421 0.7245 11.00000 0.05 0.14