TITL 0059 in P2(1)/c CELL 0.71073 17.1242 7.4638 7.6228 90.000 91.048 90.000 ZERR 2.00 0.0011 0.0005 0.0005 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O LA W S UNIT 20 20 32 4 4 4 MERG 2 OMIT -3.00 55.00 DFIX 0.85 O1W H1W O1W H2W DANG 1.37 H1W H2W SHEL 7 0.77 EQIV_$1 x, -y+1/2, z-1/2 HTAB O1w O21_$1 EQIV_$2 x, -y+1/2, z-1/2 HTAB O1W S1_$2 EQIV_$3 x, y-1, z HTAB O1W S1_$3 HTAB O1W O21_$3 ISOR 0.01 C1 C2 C3 C4 C5 FMAP 2 PLAN 10 SIZE 0.01 0.04 0.10 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 73.800400 FVAR 0.20626 C1 1 0.096264 0.392627 0.061836 11.00000 0.01788 0.01774 = 0.01781 -0.00638 -0.00058 -0.00338 C2 1 0.074094 0.226763 0.114277 11.00000 0.01165 0.01386 = 0.02078 -0.00532 -0.00044 0.00704 AFIX 43 H2 2 0.112447 0.141403 0.149403 11.00000 -1.20000 AFIX 0 C3 1 -0.005802 0.180879 0.116720 11.00000 0.02455 0.01728 = 0.00530 -0.00657 0.00077 0.00017 AFIX 43 H3 2 -0.021124 0.065427 0.155695 11.00000 -1.20000 AFIX 0 C4 1 0.040095 0.524278 -0.002678 11.00000 0.01864 0.01927 = 0.01630 -0.00061 -0.00282 0.00587 C5 1 0.061812 0.697011 -0.062730 11.00000 0.01464 0.01109 = 0.01472 -0.00021 0.00077 -0.00324 AFIX 43 H5 2 0.115479 0.728891 -0.065784 11.00000 -1.20000 AFIX 0 O3 3 0.391867 0.444029 0.049218 11.00000 0.03038 0.02656 = 0.02104 0.00093 0.01047 0.00374 O4 3 0.373414 0.405828 0.410314 11.00000 0.02815 0.00716 = 0.03269 0.00310 -0.00396 0.00391 O21 3 0.197302 0.605026 0.210683 11.00000 0.03758 0.01519 = 0.01505 0.00252 -0.00078 -0.00560 O22 3 0.224630 0.502082 -0.084983 11.00000 0.02053 0.03099 = 0.02440 0.00352 -0.00042 0.00380 O23 3 0.234761 0.295100 0.159772 11.00000 0.01626 0.02431 = 0.03068 0.00755 -0.00687 0.00577 O1W 3 0.240270 -0.072549 0.064872 11.00000 0.03161 0.01961 = 0.01702 0.00585 -0.00628 -0.01735 H2W 2 0.225733 -0.077765 -0.042304 11.00000 0.05129 H1W 2 0.222300 -0.164525 0.116259 11.00000 0.01262 MOLE 1 O1 3 0.514517 0.580838 0.282814 11.00000 0.03031 0.01779 = 0.01052 0.00394 0.00676 -0.00268 O2 3 0.368528 0.768637 0.256502 11.00000 0.01820 0.01475 = 0.02651 0.00119 -0.00528 -0.00060 LA1 4 0.344503 0.091709 0.237683 11.00000 0.01680 0.01076 = 0.01372 0.00018 0.00009 0.00049 W1 5 0.413408 0.555152 0.250771 11.00000 0.01675 0.00959 = 0.01447 -0.00009 0.00006 -0.00006 S1 6 0.195573 0.453749 0.087462 11.00000 0.01898 0.01413 = 0.01774 0.00195 0.00048 -0.00058 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 0059 in P2(1)/c REM R1 = 0.0595 for 1871 Fo > 4sig(Fo) and 0.0770 for all 2214 data REM 153 parameters refined using 33 restraints END WGHT 0.0000 73.7821 REM Highest difference peak 2.082, deepest hole -2.510, 1-sigma level 0.468 Q1 1 0.3382 0.0914 0.3436 11.00000 0.05 2.08 Q2 1 0.1978 0.0417 -0.1277 11.00000 0.05 1.95 Q3 1 0.4563 0.4596 0.0228 11.00000 0.05 1.84 Q4 1 0.1916 0.0853 -0.0398 11.00000 0.05 1.82 Q5 1 0.4184 0.5784 0.1232 11.00000 0.05 1.77 Q6 1 0.3455 0.5694 0.2833 11.00000 0.05 1.74 Q7 1 0.4094 0.4434 0.3534 11.00000 0.05 1.73 Q8 1 0.1895 -0.0821 0.2161 11.00000 0.05 1.71 Q9 1 0.4113 0.4370 0.1396 11.00000 0.05 1.71 Q10 1 0.1060 0.0410 0.3169 11.00000 0.05 1.65