TITL 2006slh0985 in P-1 CELL 0.71073 9.1961 10.5439 12.5033 113.948 98.202 95.732 ZERR 2.00 0.0003 0.0004 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H N O P S FE NI UNIT 42 44 2 4 2 4 1 1 MERG 2 OMIT -3.00 55.00 OMIT 0 0 1 OMIT 1 0 0 OMIT -1 -1 1 FMAP 2 PLAN 5 SIZE 0.06 0.08 0.24 ACTA L.S. 6 TEMP -153.00 WGHT 0.033700 0.925000 EXTI 0.004775 FVAR 0.71742 MOLE 1 C1 1 -0.263450 0.169407 0.279330 11.00000 0.02650 0.02995 = 0.02555 0.01102 0.00360 0.00716 C2 1 -0.369389 0.047400 0.232582 11.00000 0.03078 0.03625 = 0.04276 0.01989 -0.00613 0.00628 AFIX 43 H2 2 -0.347007 -0.030961 0.247055 11.00000 -1.20000 AFIX 0 C3 1 -0.508048 0.037067 0.164804 11.00000 0.02941 0.03425 = 0.04398 0.01902 -0.00458 -0.00024 AFIX 43 H3 2 -0.579378 -0.047337 0.133286 11.00000 -1.20000 AFIX 0 C4 1 -0.540270 0.151906 0.144089 11.00000 0.02446 0.03815 = 0.03277 0.01713 -0.00009 0.00518 C5 1 -0.435651 0.275470 0.191455 11.00000 0.03125 0.03366 = 0.04332 0.01929 -0.00022 0.00370 AFIX 43 H5 2 -0.458316 0.354144 0.177597 11.00000 -1.20000 AFIX 0 C6 1 -0.298676 0.284160 0.258693 11.00000 0.02900 0.03263 = 0.03394 0.01264 0.00125 0.00171 AFIX 43 H6 2 -0.227996 0.369083 0.291087 11.00000 -1.20000 AFIX 0 C7 1 -0.787233 0.034833 0.033136 11.00000 0.02299 0.04836 = 0.05052 0.02481 -0.00705 -0.00344 AFIX 137 H7A 2 -0.749369 -0.050146 -0.013530 11.00000 -1.50000 H7B 2 -0.870444 0.047569 -0.017821 11.00000 -1.50000 H7C 2 -0.821813 0.024965 0.100417 11.00000 -1.50000 AFIX 0 C8 1 0.149949 0.382337 0.440839 11.00000 0.02617 0.04498 = 0.04081 0.01056 -0.00037 -0.00094 AFIX 23 H8A 2 0.167092 0.354153 0.507470 11.00000 -1.20000 H8B 2 0.157859 0.486093 0.475599 11.00000 -1.20000 AFIX 0 C9 1 0.266356 0.340583 0.367999 11.00000 0.04076 0.07591 = 0.06004 0.03395 0.01108 0.00869 AFIX 137 H9A 2 0.267493 0.239704 0.342282 11.00000 -1.50000 H9B 2 0.364179 0.394568 0.416102 11.00000 -1.50000 H9C 2 0.244031 0.359991 0.297663 11.00000 -1.50000 AFIX 0 O1 4 0.000885 0.316706 0.369228 11.00000 0.02258 0.03367 = 0.03460 0.01144 0.00040 -0.00078 O2 4 -0.670346 0.154915 0.077510 11.00000 0.02476 0.04424 = 0.04885 0.02667 -0.00668 0.00121 P1 5 -0.088397 0.180480 0.371245 11.00000 0.01958 0.02961 = 0.02234 0.00661 0.00180 0.00452 S1 6 0.005596 0.010005 0.304342 11.00000 0.02232 0.03166 = 0.01941 0.00496 0.00445 0.00657 S2 6 -0.116309 0.210746 0.535221 11.00000 0.02080 0.03487 = 0.02155 0.00571 0.00428 0.01034 NI1 8 0.000000 0.000000 0.500000 10.50000 0.01374 0.02914 = 0.01614 0.00330 0.00128 0.00512 MOLE 2 C10 1 0.155475 0.442214 0.098865 11.00000 0.02236 0.02801 = 0.02376 0.01077 0.00130 0.00441 C11 1 0.105792 0.331341 -0.019282 11.00000 0.02553 0.02815 = 0.02537 0.00894 0.00394 0.00387 AFIX 43 H11 2 0.167190 0.292208 -0.075178 11.00000 -1.20000 AFIX 0 C12 1 -0.050513 0.290220 -0.038304 11.00000 0.02900 0.02377 = 0.02683 0.00782 -0.00210 -0.00075 AFIX 43 H12 2 -0.112127 0.219115 -0.109303 11.00000 -1.20000 AFIX 0 C13 1 -0.099049 0.373195 0.066543 11.00000 0.02270 0.03429 = 0.03018 0.01477 0.00323 0.00013 AFIX 43 H13 2 -0.198950 0.366686 0.078041 11.00000 -1.20000 AFIX 0 C14 1 0.026266 0.467978 0.151933 11.00000 0.02859 0.02903 = 0.02416 0.01034 -0.00099 0.00260 AFIX 43 H14 2 0.024945 0.536003 0.229905 11.00000 -1.20000 AFIX 0 C15 1 0.308705 0.518415 0.147881 11.00000 0.02380 0.03218 = 0.02655 0.01214 0.00488 0.00963 AFIX 43 H15 2 0.378062 0.498165 0.096215 11.00000 -1.20000 AFIX 0 C16 1 0.357516 0.614251 0.260038 11.00000 0.02273 0.03355 = 0.02940 0.00954 0.00500 0.00633 AFIX 43 H16 2 0.287311 0.630952 0.310980 11.00000 -1.20000 AFIX 0 C17 1 0.508385 0.696865 0.313329 11.00000 0.01880 0.03217 = 0.02982 0.01366 0.00099 0.00587 C18 1 0.534105 0.807832 0.426799 11.00000 0.01765 0.03719 = 0.02971 0.00932 0.00445 0.00785 AFIX 43 H18 2 0.455164 0.827175 0.469289 11.00000 -1.20000 AFIX 0 C19 1 0.673601 0.889532 0.477523 11.00000 0.01904 0.03467 = 0.02579 0.00703 0.00314 0.00768 AFIX 43 H19 2 0.687543 0.965308 0.554584 11.00000 -1.20000 AFIX 0 C20 1 0.768555 0.758127 0.315432 11.00000 0.02180 0.03114 = 0.02169 0.00865 0.00398 0.00832 AFIX 43 H20 2 0.850775 0.738734 0.276740 11.00000 -1.20000 AFIX 0 C21 1 0.631389 0.672563 0.257951 11.00000 0.02755 0.02556 = 0.02133 0.00552 -0.00167 0.00278 AFIX 43 H21 2 0.620521 0.597343 0.180966 11.00000 -1.20000 AFIX 0 N1 3 0.791142 0.867661 0.423670 11.00000 0.01840 0.03106 = 0.02032 0.00661 0.00206 0.00634 FE1 7 0.000000 0.500000 0.000000 10.50000 0.01703 0.02274 = 0.01911 0.00496 -0.00100 0.00035 HKLF 4 REM 2006slh0985 in P-1 REM R1 = 0.0421 for 3569 Fo > 4sig(Fo) and 0.0734 for all 4939 data REM 259 parameters refined using 0 restraints END WGHT 0.0336 0.9297 REM Highest difference peak 0.605, deepest hole -0.451, 1-sigma level 0.080 Q1 1 0.2390 0.4554 0.4147 11.00000 0.05 0.61 Q2 1 0.1451 0.4106 0.5325 11.00000 0.05 0.45 Q3 1 0.0887 0.3250 0.1280 11.00000 0.05 0.45 Q4 1 0.1389 0.3684 0.0504 11.00000 0.05 0.44 Q5 1 0.2583 0.5821 0.2194 11.00000 0.05 0.42