TITL 05src0001 in P2(1)2(1)2(1) CELL 0.71073 6.2521 9.3237 20.8095 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0017 0.0040 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 O UNIT 56 64 12 MERG 4 OMIT -3.00 55.00 OMIT -1 1 2 OMIT 1 1 2 OMIT 1 0 3 OMIT 1 1 1 OMIT -1 1 1 OMIT 1 2 2 OMIT -1 2 2 OMIT 1 2 3 OMIT -1 2 3 FMAP 2 PLAN 10 SIZE 0.12 0.15 0.34 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.035200 0.363600 EXTI 0.043752 FVAR 1.53410 C1 1 0.939138 0.746833 0.891075 11.00000 0.01589 0.02005 = 0.01494 0.00010 0.00109 0.00070 C2 1 1.026060 0.598898 0.908839 11.00000 0.01756 0.01790 = 0.01926 -0.00143 -0.00134 -0.00056 C3 1 1.160891 0.555636 0.856722 11.00000 0.01975 0.01814 = 0.02021 -0.00195 0.00174 0.00210 AFIX 43 H3 2 1.236617 0.467621 0.853350 11.00000 -1.20000 AFIX 0 C4 1 1.160454 0.663543 0.813086 11.00000 0.01563 0.01917 = 0.01806 -0.00348 -0.00201 0.00008 C5 1 0.698698 0.739379 0.881271 11.00000 0.01738 0.02580 = 0.02501 -0.00162 -0.00264 -0.00024 AFIX 137 H5A 2 0.664074 0.657652 0.853544 11.00000 -1.50000 H5B 2 0.648951 0.828185 0.860992 11.00000 -1.50000 H5C 2 0.627907 0.727488 0.922949 11.00000 -1.50000 AFIX 0 C6 1 1.012472 0.859322 0.939413 11.00000 0.01460 0.02084 = 0.01549 0.00016 -0.00010 0.00115 AFIX 13 H6 2 0.960888 0.830036 0.982967 11.00000 -1.20000 AFIX 0 C7 1 0.931735 1.009917 0.925885 11.00000 0.02324 0.02123 = 0.02108 -0.00198 -0.00199 0.00389 AFIX 23 H7A 2 0.773853 1.008017 0.922344 11.00000 -1.20000 H7B 2 0.989999 1.043061 0.884216 11.00000 -1.20000 AFIX 0 C8 1 0.996147 1.115273 0.978285 11.00000 0.03098 0.02195 = 0.02831 -0.00589 -0.00116 0.00276 AFIX 137 H8A 2 1.151906 1.113767 0.983520 11.00000 -1.50000 H8B 2 0.927873 1.087815 1.018853 11.00000 -1.50000 H8C 2 0.950137 1.212080 0.966226 11.00000 -1.50000 AFIX 0 C9 1 1.274004 0.674850 0.751680 11.00000 0.01836 0.01970 = 0.01550 -0.00317 -0.00092 -0.00198 C10 1 1.225924 0.785233 0.708650 11.00000 0.02437 0.01866 = 0.01989 -0.00237 -0.00037 -0.00029 AFIX 43 H10 2 1.116864 0.852663 0.718537 11.00000 -1.20000 AFIX 0 C11 1 1.338530 0.795765 0.651350 11.00000 0.03449 0.02191 = 0.01758 0.00044 -0.00045 -0.00352 AFIX 43 H11 2 1.304743 0.869747 0.621646 11.00000 -1.20000 AFIX 0 C12 1 1.499817 0.699001 0.637273 11.00000 0.02925 0.02725 = 0.01894 -0.00392 0.00582 -0.00747 AFIX 43 H12 2 1.578304 0.708154 0.598399 11.00000 -1.20000 AFIX 0 C13 1 1.547376 0.588582 0.679749 11.00000 0.02395 0.02635 = 0.02302 -0.00531 0.00294 -0.00018 AFIX 43 H13 2 1.657406 0.521835 0.669904 11.00000 -1.20000 AFIX 0 C14 1 1.433490 0.576454 0.736468 11.00000 0.02421 0.02183 = 0.01908 -0.00128 -0.00046 0.00170 AFIX 43 H14 2 1.464437 0.500243 0.765308 11.00000 -1.20000 AFIX 0 O1 3 1.037797 0.776963 0.828857 11.00000 0.02002 0.01845 = 0.01434 -0.00047 0.00098 0.00337 O2 3 0.978852 0.535342 0.958511 11.00000 0.02519 0.02228 = 0.02131 0.00338 0.00504 0.00200 O3 3 1.239703 0.851847 0.939068 11.00000 0.01558 0.02656 = 0.02270 -0.00507 -0.00229 0.00276 AFIX 147 H3A 2 1.288057 0.892288 0.972084 11.00000 -1.50000 HKLF 4 REM 05src0001 in P2(1)2(1)2(1) REM R1 = 0.0306 for 1586 Fo > 4sig(Fo) and 0.0316 for all 1628 data REM 158 parameters refined using 0 restraints END WGHT 0.0334 0.4165 REM Highest difference peak 0.226, deepest hole -0.159, 1-sigma level 0.033 Q1 1 0.9857 0.6709 0.9015 11.00000 0.05 0.23 Q2 1 0.9761 0.8057 0.9140 11.00000 0.05 0.21 Q3 1 0.9615 0.9279 0.9320 11.00000 0.05 0.17 Q4 1 1.3125 0.7936 0.6847 11.00000 0.05 0.17 Q5 1 1.2191 0.6684 0.7806 11.00000 0.05 0.16 Q6 1 1.2440 0.7150 0.7278 11.00000 0.05 0.16 Q7 1 0.9945 0.7595 0.8640 11.00000 0.05 0.15 Q8 1 1.2782 0.7456 0.7383 11.00000 0.05 0.15 Q9 1 1.3716 0.6461 0.7488 11.00000 0.05 0.15 Q10 1 1.5238 0.6414 0.6608 11.00000 0.05 0.15