TITL 2009src0712r in Pn CELL 0.71073 9.8278 9.4884 12.0388 90.000 94.740 90.000 ZERR 2.00 0.0004 0.0005 0.0005 0.000 0.003 0.000 LATT -1 SYMM 1/2 + X, - Y, 1/2 + Z SFAC C H B O P BR UNIT 50 46 2 4 2 2 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 20 SIZE 0.01 0.17 0.40 TEMP -153 ACTA BOND $H L.S. 10 WGHT 0.023500 FVAR 0.21690 MOLE 1 BR1 6 0.889375 0.514804 0.677925 11.00000 0.03989 0.03009 = 0.02099 -0.00220 -0.00085 -0.00191 MOLE 2 C1 1 0.277373 0.781202 0.488865 11.00000 0.01678 0.02323 = 0.02266 0.00175 -0.00403 0.00035 C2 1 0.358782 0.664890 0.468997 11.00000 0.03268 0.02484 = 0.01975 -0.00288 -0.00033 -0.00117 AFIX 43 H2 2 0.359549 0.627747 0.395771 11.00000 -1.20000 AFIX 0 C3 1 0.438026 0.604051 0.555784 11.00000 0.03500 0.02602 = 0.02737 0.00149 0.00260 0.00091 AFIX 43 H3 2 0.494751 0.525988 0.541948 11.00000 -1.20000 AFIX 0 C4 1 0.435484 0.656534 0.664220 11.00000 0.03070 0.03118 = 0.02416 0.00917 -0.00403 -0.00127 AFIX 43 H4 2 0.490149 0.614721 0.724150 11.00000 -1.20000 AFIX 0 C5 1 0.351902 0.770609 0.682943 11.00000 0.03319 0.03917 = 0.01877 -0.00392 -0.00496 -0.00640 AFIX 43 H5 2 0.348894 0.806183 0.756462 11.00000 -1.20000 AFIX 0 C6 1 0.273423 0.832849 0.596651 11.00000 0.02704 0.03480 = 0.02106 -0.00296 0.00105 0.00201 AFIX 43 H6 2 0.216698 0.910865 0.610614 11.00000 -1.20000 AFIX 0 C7 1 0.020737 0.787345 0.338394 11.00000 0.02183 0.02162 = 0.02247 -0.00355 0.00105 0.00091 C8 1 -0.023790 0.673169 0.399288 11.00000 0.02682 0.01919 = 0.02720 -0.00184 -0.00087 0.00120 AFIX 43 H8 2 0.032271 0.637524 0.461015 11.00000 -1.20000 AFIX 0 C9 1 -0.149982 0.611789 0.369594 11.00000 0.03391 0.02409 = 0.02801 -0.00101 0.00252 -0.00339 AFIX 43 H9 2 -0.179451 0.533190 0.410207 11.00000 -1.20000 AFIX 0 C10 1 -0.232577 0.665108 0.280986 11.00000 0.02421 0.03456 = 0.02947 -0.00690 0.00259 -0.00904 AFIX 43 H10 2 -0.317715 0.621487 0.259511 11.00000 -1.20000 AFIX 0 C11 1 -0.191443 0.782401 0.223175 11.00000 0.02539 0.03677 = 0.02024 0.00216 -0.00369 -0.00082 AFIX 43 H11 2 -0.250438 0.820924 0.164408 11.00000 -1.20000 AFIX 0 C12 1 -0.064176 0.844007 0.250783 11.00000 0.02358 0.02720 = 0.02149 0.00128 0.00199 -0.00249 AFIX 43 H12 2 -0.035669 0.923375 0.210563 11.00000 -1.20000 AFIX 0 C13 1 0.150648 1.047393 0.415322 11.00000 0.02594 0.01669 = 0.01760 0.00219 -0.00109 0.00000 C14 1 0.030015 1.088514 0.457056 11.00000 0.01845 0.03169 = 0.02598 -0.00157 0.00093 -0.00197 AFIX 43 H14 2 -0.041876 1.022287 0.461249 11.00000 -1.20000 AFIX 0 C15 1 0.013286 1.225214 0.492700 11.00000 0.01935 0.02913 = 0.03641 -0.00692 0.00323 0.00306 AFIX 43 H15 2 -0.068758 1.251657 0.523738 11.00000 -1.20000 AFIX 0 C16 1 0.115088 1.323696 0.483499 11.00000 0.03408 0.02652 = 0.02430 -0.00007 -0.00191 0.00583 AFIX 43 H16 2 0.102406 1.417804 0.507527 11.00000 -1.20000 AFIX 0 C17 1 0.235307 1.286059 0.439521 11.00000 0.03710 0.02975 = 0.03253 -0.00266 0.01088 -0.01208 AFIX 43 H17 2 0.304151 1.354708 0.431413 11.00000 -1.20000 AFIX 0 C18 1 0.255378 1.147175 0.407074 11.00000 0.02651 0.03034 = 0.03501 -0.01112 0.00842 -0.00742 AFIX 43 H18 2 0.339309 1.119926 0.379520 11.00000 -1.20000 AFIX 0 C19 1 0.288485 0.864989 0.257456 11.00000 0.02248 0.02587 = 0.02074 0.00212 0.00290 0.00024 AFIX 23 H19A 2 0.373038 0.918461 0.279112 11.00000 -1.20000 H19B 2 0.315388 0.765821 0.246060 11.00000 -1.20000 AFIX 0 C20 1 0.228382 0.921919 0.146946 11.00000 0.01597 0.02518 = 0.02237 -0.00016 0.00343 0.00104 C21 1 0.228044 1.066628 0.123154 11.00000 0.01971 0.02695 = 0.02807 -0.00252 0.00213 0.00208 AFIX 43 H21 2 0.260183 1.131747 0.179259 11.00000 -1.20000 AFIX 0 C22 1 0.181634 1.114788 0.019444 11.00000 0.02583 0.02620 = 0.03359 0.00861 0.00175 0.00187 AFIX 43 H22 2 0.179437 1.213148 0.004667 11.00000 -1.20000 AFIX 0 C23 1 0.137921 1.020367 -0.063883 11.00000 0.02084 0.03269 = 0.01943 0.00377 0.00112 0.00260 AFIX 43 H23 2 0.109502 1.055005 -0.136136 11.00000 -1.20000 AFIX 0 C24 1 0.134746 0.875307 -0.043912 11.00000 0.01537 0.03044 = 0.02169 0.00148 0.00220 0.00112 C25 1 0.180382 0.828580 0.064163 11.00000 0.01849 0.02464 = 0.02039 0.00215 0.00572 0.00218 AFIX 43 H25 2 0.178138 0.730713 0.080564 11.00000 -1.20000 AFIX 0 B1 3 0.081148 0.767796 -0.137973 11.00000 0.01781 0.03386 = 0.01882 0.00168 0.00049 0.00714 O2 4 0.027817 0.821523 -0.236956 11.00000 0.02841 0.03359 = 0.01880 -0.00078 -0.00112 0.00152 AFIX 147 H2A 2 -0.010680 0.756872 -0.275486 11.00000 -1.50000 AFIX 0 O3 4 0.086741 0.628240 -0.112513 11.00000 0.03159 0.03074 = 0.02408 -0.00232 -0.00444 0.00255 AFIX 147 H3A 2 0.041008 0.582476 -0.162322 11.00000 -1.50000 AFIX 0 P1 5 0.182085 0.869699 0.374178 11.00000 0.02130 0.02202 = 0.01684 -0.00125 -0.00074 -0.00057 HKLF 4 REM 2009src0712r in Pn REM R1 = 0.0428 for 4183 Fo > 4sig(Fo) and 0.0565 for all 4905 data REM 273 parameters refined using 2 restraints END WGHT 0.0238 0.0000 REM Highest difference peak 0.290, deepest hole -0.483, 1-sigma level 0.075 Q1 1 -0.1017 1.3273 0.6457 11.00000 0.05 0.29 Q2 1 -0.0063 1.5025 0.5459 11.00000 0.05 0.29 Q3 1 0.0686 0.8776 0.1541 11.00000 0.05 0.28 Q4 1 0.8062 0.5057 0.6248 11.00000 0.05 0.28 Q5 1 0.5727 0.5746 0.7247 11.00000 0.05 0.27 Q6 1 0.4446 0.8791 0.1857 11.00000 0.05 0.27 Q7 1 0.0414 1.4050 0.5608 11.00000 0.05 0.26 Q8 1 0.2150 1.2969 0.2271 11.00000 0.05 0.26 Q9 1 0.4399 0.7285 0.2946 11.00000 0.05 0.25 Q10 1 -0.0236 0.6646 -0.4013 11.00000 0.05 0.25 Q11 1 0.8558 0.4281 0.5953 11.00000 0.05 0.25 Q12 1 -0.0182 1.2631 0.6071 11.00000 0.05 0.24 Q13 1 0.1034 1.2274 0.0751 11.00000 0.05 0.24 Q14 1 0.3795 1.0411 0.1790 11.00000 0.05 0.24 Q15 1 0.1762 1.3137 0.0239 11.00000 0.05 0.24 Q16 1 0.4255 0.6630 0.2407 11.00000 0.05 0.24 Q17 1 0.1159 0.9023 0.6026 11.00000 0.05 0.24 Q18 1 0.0148 1.0410 0.0822 11.00000 0.05 0.24 Q19 1 0.1721 0.8324 0.6212 11.00000 0.05 0.24 Q20 1 0.1949 0.6510 0.5583 11.00000 0.05 0.24