TITL 2005slh0408 in P2(1)/c CELL 0.71073 15.2671 14.7379 10.5379 90.000 95.004 90.000 ZERR 2.00 0.0003 0.0002 0.0003 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O P S HG UNIT 72 96 16 8 16 4 MERG 2 OMIT -3.00 55.00 OMIT 0 2 1 FMAP 2 PLAN 5 SIZE 0.25 0.09 0.15 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.009600 3.494100 EXTI 0.001005 FVAR 0.22640 C1 1 0.811346 0.346316 0.523211 11.00000 0.01346 0.01837 = 0.01975 -0.00042 -0.00175 -0.00264 AFIX 23 H1A 2 0.854047 0.344322 0.457754 11.00000 -1.20000 H1B 2 0.840550 0.323088 0.604324 11.00000 -1.20000 AFIX 0 C2 1 0.780218 0.441876 0.540142 11.00000 0.02013 0.01683 = 0.03438 -0.00282 -0.00348 -0.00311 AFIX 137 H2A 2 0.756157 0.466029 0.457719 11.00000 -1.50000 H2B 2 0.829725 0.479617 0.573918 11.00000 -1.50000 H2C 2 0.734462 0.442333 0.599837 11.00000 -1.50000 AFIX 0 C3 1 0.634001 0.161681 0.403611 11.00000 0.01346 0.01329 = 0.01709 -0.00219 -0.00169 -0.00064 C4 1 0.617280 0.188339 0.276275 11.00000 0.01411 0.02273 = 0.01587 0.00134 0.00124 -0.00634 AFIX 43 H4 2 0.663872 0.210933 0.231105 11.00000 -1.20000 AFIX 0 C5 1 0.533304 0.181993 0.215754 11.00000 0.01838 0.02397 = 0.01447 0.00267 -0.00226 -0.00387 AFIX 43 H5 2 0.522335 0.200079 0.129299 11.00000 -1.20000 AFIX 0 C6 1 0.464851 0.148965 0.282098 11.00000 0.01364 0.01471 = 0.02053 -0.00390 -0.00251 -0.00109 C7 1 0.480889 0.120207 0.406773 11.00000 0.01612 0.02329 = 0.01912 0.00126 0.00282 -0.00402 AFIX 43 H7 2 0.434469 0.095973 0.450806 11.00000 -1.20000 AFIX 0 C8 1 0.565499 0.126894 0.467743 11.00000 0.01736 0.02201 = 0.01620 0.00382 0.00174 -0.00184 AFIX 43 H8 2 0.576431 0.107560 0.553665 11.00000 -1.20000 AFIX 0 C9 1 0.312286 0.110844 0.274254 11.00000 0.01365 0.02743 = 0.03810 0.00271 -0.00094 -0.00694 AFIX 137 H9A 2 0.322816 0.046418 0.292875 11.00000 -1.50000 H9B 2 0.258368 0.117465 0.217369 11.00000 -1.50000 H9C 2 0.305904 0.143638 0.353822 11.00000 -1.50000 AFIX 0 C10 1 1.030537 0.293307 0.603949 11.00000 0.01589 0.01788 = 0.04812 0.00333 -0.00708 0.00535 AFIX 23 H10A 2 0.990460 0.283437 0.671616 11.00000 -1.20000 H10B 2 1.002547 0.268173 0.523221 11.00000 -1.20000 AFIX 0 C11 1 1.047803 0.391914 0.589394 11.00000 0.02957 0.01618 = 0.02385 -0.00037 -0.00608 0.00559 AFIX 137 H11A 2 1.078245 0.415436 0.668314 11.00000 -1.50000 H11B 2 0.991913 0.424074 0.571428 11.00000 -1.50000 H11C 2 1.084629 0.401205 0.518848 11.00000 -1.50000 AFIX 0 C12 1 1.229881 0.127867 0.712186 11.00000 0.01176 0.01251 = 0.01655 0.00182 -0.00391 -0.00136 C13 1 1.297474 0.079259 0.663890 11.00000 0.01474 0.01867 = 0.01488 -0.00168 -0.00046 -0.00078 AFIX 43 H13 2 1.287893 0.050216 0.583394 11.00000 -1.20000 AFIX 0 C14 1 1.379255 0.072935 0.733033 11.00000 0.01247 0.02067 = 0.01796 -0.00172 0.00017 0.00287 AFIX 43 H14 2 1.425441 0.039657 0.699912 11.00000 -1.20000 AFIX 0 C15 1 1.392901 0.115434 0.850388 11.00000 0.01217 0.01800 = 0.01855 0.00289 -0.00479 -0.00167 C16 1 1.324277 0.162230 0.901313 11.00000 0.01871 0.01824 = 0.01774 -0.00476 -0.00294 0.00034 AFIX 43 H16 2 1.333343 0.189805 0.982886 11.00000 -1.20000 AFIX 0 C17 1 1.243593 0.168066 0.832536 11.00000 0.01602 0.01574 = 0.02071 -0.00085 -0.00027 0.00173 AFIX 43 H17 2 1.196875 0.199622 0.867044 11.00000 -1.20000 AFIX 0 C18 1 1.545390 0.075182 0.875400 11.00000 0.01388 0.03096 = 0.03246 -0.00567 -0.00577 0.00420 AFIX 137 H18A 2 1.534776 0.009945 0.864596 11.00000 -1.50000 H18B 2 1.597283 0.084819 0.935416 11.00000 -1.50000 H18C 2 1.555398 0.102249 0.792957 11.00000 -1.50000 AFIX 0 O1 3 0.734873 0.291284 0.483634 11.00000 0.01234 0.01325 = 0.01944 -0.00172 -0.00397 -0.00066 O2 3 0.385209 0.147487 0.213735 11.00000 0.01326 0.03058 = 0.02270 0.00128 -0.00268 -0.00553 O3 3 1.114320 0.248648 0.637501 11.00000 0.01164 0.01328 = 0.02862 -0.00218 -0.00451 0.00138 O4 3 1.470417 0.116894 0.923981 11.00000 0.01263 0.02965 = 0.02368 -0.00548 -0.00668 0.00358 P1 4 0.740462 0.183194 0.482737 11.00000 0.01228 0.01331 = 0.01267 -0.00070 -0.00151 0.00082 P2 4 1.124908 0.141876 0.625283 11.00000 0.00987 0.01184 = 0.01583 -0.00027 -0.00282 -0.00024 S1 5 0.838070 0.144221 0.374185 11.00000 0.01595 0.02224 = 0.01297 0.00120 0.00169 0.00493 S2 5 0.757908 0.129980 0.656314 11.00000 0.01698 0.02040 = 0.01258 0.00217 0.00151 0.00448 S3 5 0.878922 -0.109957 0.558999 11.00000 0.01748 0.01657 = 0.01393 0.00130 -0.00205 -0.00248 S4 5 1.034997 0.076303 0.723056 11.00000 0.01314 0.02329 = 0.01456 0.00268 -0.00195 -0.00384 HG1 6 0.909890 0.064740 0.561314 11.00000 0.01275 0.01915 = 0.01850 0.00016 -0.00338 0.00216 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2005slh0408 in P2(1)/c REM R1 = 0.0207 for 5077 Fo > 4sig(Fo) and 0.0231 for all 5402 data REM 267 parameters refined using 0 restraints END WGHT 0.0088 3.5455 REM Highest difference peak 0.933, deepest hole -1.337, 1-sigma level 0.101 Q1 1 0.9779 0.0647 0.5557 11.00000 0.05 0.93 Q2 1 0.9084 -0.1912 0.5606 11.00000 0.05 0.88 Q3 1 0.8535 0.0531 0.5747 11.00000 0.05 0.88 Q4 1 0.2719 0.0646 0.3221 11.00000 0.05 0.84 Q5 1 0.9392 -0.1226 0.5469 11.00000 0.05 0.62