TITL 2007may0006 in P2(1)2(1)2(1) CELL 0.71073 7.3989 11.2007 20.2402 90.000 90.000 90.000 ZERR 8.00 0.0003 0.0004 0.0007 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 N O UNIT 80 72 8 16 MERG 4 OMIT -3.00 55.00 OMIT 0 2 5 OMIT 1 1 1 DFIX 0.84 0.02 O2 H1O O3 H2O HTAB O2 O4 HTAB O3 O1 FMAP 2 PLAN 5 SIZE 0.10 0.20 0.30 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.064600 0.347800 EXTI 0.014041 FVAR 0.63637 MOLE 1 C1 1 0.397087 0.500921 0.011495 11.00000 0.02657 0.02238 = 0.02336 -0.00168 0.00343 0.00055 C2 1 0.276528 0.580920 -0.026247 11.00000 0.02660 0.02104 = 0.02095 -0.00131 0.00006 -0.00043 C3 1 0.353535 0.676997 -0.058857 11.00000 0.02363 0.02353 = 0.02404 -0.00263 0.00021 -0.00055 AFIX 43 H3 2 0.479338 0.693242 -0.056152 11.00000 -1.20000 AFIX 0 C4 1 0.237462 0.748673 -0.095829 11.00000 0.02528 0.02339 = 0.02152 0.00206 0.00115 0.00320 C5 1 0.122067 0.888172 -0.161587 11.00000 0.02889 0.03145 = 0.02964 0.00276 -0.00269 0.00387 AFIX 43 H5 2 0.113546 0.955535 -0.189936 11.00000 -1.20000 AFIX 0 C6 1 -0.020485 0.817926 -0.143496 11.00000 0.02377 0.03673 = 0.03244 0.00457 -0.00147 0.00477 AFIX 43 H6 2 -0.143047 0.827719 -0.156392 11.00000 -1.20000 AFIX 0 C7 1 0.050631 0.726647 -0.101316 11.00000 0.02354 0.02702 = 0.02456 -0.00005 0.00169 0.00269 C8 1 -0.024497 0.628203 -0.067397 11.00000 0.02206 0.03040 = 0.02605 -0.00408 0.00251 -0.00106 AFIX 43 H8 2 -0.150246 0.611621 -0.069791 11.00000 -1.20000 AFIX 0 C9 1 0.089611 0.556748 -0.030687 11.00000 0.02762 0.02472 = 0.02226 -0.00115 0.00360 -0.00204 AFIX 43 H9 2 0.041312 0.489813 -0.007900 11.00000 -1.20000 AFIX 0 N1 3 0.279132 0.848208 -0.133255 11.00000 0.02224 0.02617 = 0.02712 0.00418 0.00168 0.00171 O1 4 0.566150 0.518187 0.008452 11.00000 0.02532 0.03171 = 0.03125 0.00078 -0.00094 0.00199 O2 4 0.325573 0.416516 0.045343 11.00000 0.03175 0.03043 = 0.03763 0.01241 0.00035 0.00110 H1O 2 0.394068 0.363262 0.065071 11.00000 -1.50000 MOLE 2 C10 1 0.456649 0.902000 -0.140702 11.00000 0.02439 0.02783 = 0.03122 0.00576 0.00137 0.00185 AFIX 137 H10A 2 0.518377 0.866260 -0.178702 11.00000 -1.50000 H10B 2 0.527850 0.887915 -0.100625 11.00000 -1.50000 H10C 2 0.443461 0.988110 -0.147802 11.00000 -1.50000 AFIX 0 C11 1 0.716225 0.279485 0.095043 11.00000 0.02401 0.02545 = 0.02649 -0.00045 -0.00251 -0.00241 C12 1 0.842451 0.190477 0.123424 11.00000 0.02302 0.02281 = 0.02305 -0.00067 -0.00229 0.00052 C13 1 0.775662 0.103145 0.165375 11.00000 0.02128 0.02542 = 0.02219 -0.00174 -0.00095 0.00137 AFIX 43 H13 2 0.651379 0.099970 0.177030 11.00000 -1.20000 AFIX 0 C14 1 0.899527 0.020163 0.189663 11.00000 0.02206 0.02383 = 0.01976 -0.00301 -0.00151 0.00021 C15 1 1.033851 -0.135747 0.237901 11.00000 0.03077 0.02658 = 0.02634 -0.00074 -0.00338 0.00787 AFIX 43 H15 2 1.050710 -0.206031 0.263440 11.00000 -1.20000 AFIX 0 C16 1 1.167197 -0.077972 0.204007 11.00000 0.02288 0.03547 = 0.02626 -0.00385 -0.00349 0.00758 AFIX 43 H16 2 1.290789 -0.100583 0.201718 11.00000 -1.20000 AFIX 0 C17 1 1.085762 0.023180 0.172529 11.00000 0.02511 0.02747 = 0.02218 -0.00529 -0.00257 0.00148 C18 1 1.149461 0.114688 0.131408 11.00000 0.02176 0.03162 = 0.02910 -0.00289 0.00049 -0.00236 AFIX 43 H18 2 1.274121 0.120094 0.120571 11.00000 -1.20000 AFIX 0 C19 1 1.027108 0.196973 0.106924 11.00000 0.02675 0.02861 = 0.02349 -0.00077 -0.00011 -0.00353 AFIX 43 H19 2 1.068300 0.258808 0.078545 11.00000 -1.20000 AFIX 0 C20 1 0.701811 -0.111596 0.260952 11.00000 0.02712 0.03148 = 0.03518 0.00507 0.00107 -0.00283 AFIX 137 H20A 2 0.710904 -0.193633 0.277453 11.00000 -1.50000 H20B 2 0.603756 -0.106533 0.228522 11.00000 -1.50000 H20C 2 0.676519 -0.057475 0.297855 11.00000 -1.50000 AFIX 0 N2 3 0.871530 -0.077647 0.229794 11.00000 0.02440 0.02659 = 0.02390 0.00053 -0.00090 0.00178 O3 4 0.783267 0.360356 0.057977 11.00000 0.02816 0.02825 = 0.04797 0.01527 -0.00323 0.00106 O4 4 0.548591 0.272480 0.107783 11.00000 0.02379 0.04085 = 0.04370 0.01244 0.00319 0.00408 H2O 2 0.710634 0.409774 0.038832 11.00000 -1.50000 HKLF 4 REM 2007may0006 in P2(1)2(1)2(1) REM R1 = 0.0465 for 1756 Fo > 4sig(Fo) and 0.0678 for all 2213 data REM 244 parameters refined using 2 restraints END WGHT 0.0646 0.3475 REM Highest difference peak 0.229, deepest hole -0.244, 1-sigma level 0.054 Q1 1 0.4637 0.3138 0.0775 11.00000 0.05 0.23 Q2 1 0.4440 0.9581 -0.1892 11.00000 0.05 0.21 Q3 1 0.6169 0.0631 0.1699 11.00000 0.05 0.21 Q4 1 0.7627 -0.1991 0.3045 11.00000 0.05 0.20 Q5 1 0.2752 0.7097 -0.0896 11.00000 0.05 0.20