TITL 04src0160 in P2(1)2(1)2(1) CELL 0.71073 8.4808 11.6611 23.5264 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0002 0.0004 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H O P UNIT 128 84 12 4 MERG 2 OMIT -3.00 55.00 OMIT 0 6 0 FMAP 2 PLAN 10 SIZE 0.20 0.22 0.38 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.044900 0.459500 EXTI 0.011724 FVAR 0.39239 MOLE 1 C1 1 0.136167 0.880873 0.918769 11.00000 0.02420 0.02500 = 0.01633 -0.00152 -0.00250 0.00304 C2 1 0.067178 0.792064 0.948996 11.00000 0.03005 0.02186 = 0.02957 0.00020 -0.00335 0.00203 AFIX 43 H2 2 0.084496 0.714869 0.937703 11.00000 -1.20000 AFIX 0 C3 1 -0.027053 0.815712 0.995684 11.00000 0.02959 0.03176 = 0.02402 0.00580 -0.00110 -0.00032 AFIX 43 H3 2 -0.072694 0.754777 1.016841 11.00000 -1.20000 AFIX 0 C4 1 -0.054302 0.927611 1.011297 11.00000 0.03693 0.03401 = 0.02308 0.00163 0.00720 0.00055 AFIX 43 H4 2 -0.120081 0.944425 1.042902 11.00000 -1.20000 AFIX 0 C5 1 0.014776 1.015538 0.980644 11.00000 0.03597 0.02696 = 0.02470 -0.00348 0.00312 0.00392 AFIX 43 H5 2 -0.004948 1.092450 0.991901 11.00000 -1.20000 AFIX 0 C6 1 0.112222 0.995820 0.933876 11.00000 0.02387 0.02467 = 0.01862 -0.00217 -0.00310 0.00130 C7 1 0.186046 1.094116 0.903897 11.00000 0.02201 0.02112 = 0.02325 -0.00266 -0.00252 0.00535 C8 1 0.246990 1.185682 0.935149 11.00000 0.03446 0.02620 = 0.02338 -0.00254 -0.00618 0.00111 AFIX 43 H8 2 0.245874 1.182325 0.975493 11.00000 -1.20000 AFIX 0 C9 1 0.309034 1.281308 0.908404 11.00000 0.03166 0.02232 = 0.03812 -0.00593 -0.00930 -0.00136 AFIX 43 H9 2 0.349341 1.342935 0.930458 11.00000 -1.20000 AFIX 0 C10 1 0.312588 1.287506 0.849751 11.00000 0.02411 0.02609 = 0.03861 0.00412 0.00028 0.00322 AFIX 43 H10 2 0.355040 1.353097 0.831327 11.00000 -1.20000 AFIX 0 C11 1 0.253611 1.197088 0.818192 11.00000 0.02513 0.02686 = 0.02482 0.00126 0.00229 0.00545 AFIX 43 H11 2 0.255669 1.201016 0.777866 11.00000 -1.20000 AFIX 0 C12 1 0.191589 1.100889 0.844525 11.00000 0.02081 0.02265 = 0.02247 -0.00377 -0.00116 0.00351 AFIX 43 H12 2 0.152632 1.039221 0.822186 11.00000 -1.20000 AFIX 0 C13 1 0.364530 0.832290 0.754157 11.00000 0.01756 0.02316 = 0.02763 -0.00560 0.00261 0.00208 C14 1 0.422741 0.944483 0.751380 11.00000 0.02040 0.02510 = 0.03839 -0.01501 0.00695 -0.00345 AFIX 43 H14 2 0.483800 0.974928 0.781685 11.00000 -1.20000 AFIX 0 C15 1 0.390634 1.009567 0.704568 11.00000 0.02694 0.02023 = 0.04678 -0.00952 0.01796 -0.00645 AFIX 43 H15 2 0.433248 1.084685 0.701687 11.00000 -1.20000 AFIX 0 C16 1 0.294410 0.966327 0.660201 11.00000 0.02600 0.01856 = 0.03443 -0.00169 0.01294 -0.00106 C17 1 0.253536 1.035640 0.612849 11.00000 0.04442 0.02183 = 0.03800 0.00286 0.01933 -0.00124 AFIX 43 H17 2 0.296711 1.110525 0.609590 11.00000 -1.20000 AFIX 0 C18 1 0.153434 0.996411 0.572060 11.00000 0.04967 0.02919 = 0.03149 0.00872 0.01461 0.00736 AFIX 43 H18 2 0.128076 1.043459 0.540387 11.00000 -1.20000 AFIX 0 C19 1 0.087799 0.886630 0.576795 11.00000 0.03342 0.03380 = 0.02498 0.00436 0.00435 0.00257 AFIX 43 H19 2 0.015724 0.860548 0.548717 11.00000 -1.20000 AFIX 0 C20 1 0.126188 0.816153 0.621469 11.00000 0.02255 0.02426 = 0.02580 0.00125 0.00552 -0.00090 AFIX 43 H20 2 0.080613 0.741887 0.623839 11.00000 -1.20000 AFIX 0 C21 1 0.233116 0.852931 0.664134 11.00000 0.01878 0.01930 = 0.02668 -0.00091 0.00728 -0.00076 C22 1 0.274537 0.782679 0.712113 11.00000 0.01549 0.01814 = 0.02502 -0.00403 0.00481 -0.00096 C23 1 0.219097 0.662380 0.718803 11.00000 0.01526 0.01813 = 0.02340 -0.00064 -0.00151 0.00033 C24 1 0.248519 0.574941 0.677390 11.00000 0.01706 0.01917 = 0.02167 -0.00167 -0.00258 0.00031 C25 1 0.345917 0.593155 0.629082 11.00000 0.02064 0.02137 = 0.02676 -0.00250 -0.00214 -0.00116 AFIX 43 H25 2 0.388808 0.667120 0.622193 11.00000 -1.20000 AFIX 0 C26 1 0.378617 0.505187 0.592340 11.00000 0.02492 0.03217 = 0.02675 -0.00856 -0.00006 0.00052 AFIX 43 H26 2 0.444872 0.518605 0.560467 11.00000 -1.20000 AFIX 0 C27 1 0.315118 0.395109 0.601291 11.00000 0.02842 0.02741 = 0.03160 -0.01200 -0.00322 0.00530 AFIX 43 H27 2 0.337494 0.335116 0.575190 11.00000 -1.20000 AFIX 0 C28 1 0.222019 0.374405 0.647096 11.00000 0.02625 0.01896 = 0.03444 -0.00471 -0.00777 0.00126 AFIX 43 H28 2 0.178736 0.300059 0.652499 11.00000 -1.20000 AFIX 0 C29 1 0.188670 0.461817 0.686792 11.00000 0.01703 0.02027 = 0.02635 -0.00259 -0.00608 0.00084 C30 1 0.101769 0.438358 0.736991 11.00000 0.02341 0.01862 = 0.03085 0.00224 -0.00387 -0.00132 AFIX 43 H30 2 0.056799 0.364541 0.742381 11.00000 -1.20000 AFIX 0 C31 1 0.082049 0.520660 0.777629 11.00000 0.02149 0.02197 = 0.02510 0.00273 -0.00048 -0.00084 AFIX 43 H31 2 0.028202 0.503419 0.811991 11.00000 -1.20000 AFIX 0 C32 1 0.142119 0.630736 0.768054 11.00000 0.01882 0.01884 = 0.02275 -0.00280 -0.00325 0.00223 O1 3 0.231904 0.860838 0.871784 11.00000 0.03319 0.02350 = 0.02402 -0.00439 0.00469 0.00383 O2 3 0.406823 0.767897 0.802071 11.00000 0.02060 0.02916 = 0.02676 -0.00909 -0.00388 0.00393 O3 3 0.122872 0.712805 0.811075 11.00000 0.02283 0.02251 = 0.02184 -0.00245 0.00039 0.00396 P1 4 0.280782 0.732975 0.850408 11.00000 0.02771 0.02295 = 0.02420 -0.00484 -0.00390 0.00585 HKLF 4 REM 04src0160 in P2(1)2(1)2(1) REM R1 = 0.0384 for 4483 Fo > 4sig(Fo) and 0.0502 for all 5183 data REM 326 parameters refined using 0 restraints END WGHT 0.0429 0.4724 REM Highest difference peak 0.340, deepest hole -0.225, 1-sigma level 0.048 Q1 1 0.3367 0.6447 0.8788 11.00000 0.05 0.34 Q2 1 0.2092 0.5254 0.6763 11.00000 0.05 0.25 Q3 1 0.1472 0.5616 0.7802 11.00000 0.05 0.21 Q4 1 0.2766 0.9043 0.6604 11.00000 0.05 0.21 Q5 1 0.2811 0.5848 0.6493 11.00000 0.05 0.20 Q6 1 0.2366 0.4217 0.6735 11.00000 0.05 0.20 Q7 1 0.1420 0.8352 0.9441 11.00000 0.05 0.20 Q8 1 0.2413 0.7225 0.7106 11.00000 0.05 0.19 Q9 1 0.3507 0.5555 0.6136 11.00000 0.05 0.19 Q10 1 0.0762 0.5840 0.7668 11.00000 0.05 0.19