TITL 2007src1312 in P2(1)/n CELL 0.71073 9.7058 14.1810 11.9258 90.000 91.715 90.000 ZERR 4.00 0.0003 0.0005 0.0004 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O UNIT 88 64 16 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 20 SIZE 0.08 0.12 0.18 WPDB ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.015200 1.597800 FVAR 0.62673 MOLE 1 C1 1 -0.021575 0.682904 0.646163 11.00000 0.01576 0.02177 = 0.01916 0.00123 0.00068 0.00206 C2 1 -0.075075 0.638488 0.739283 11.00000 0.01795 0.02494 = 0.02324 0.00171 0.00222 0.00152 AFIX 43 H2 2 -0.141086 0.589448 0.729832 11.00000 -1.20000 AFIX 0 C3 1 -0.031307 0.666335 0.846269 11.00000 0.02254 0.02977 = 0.01987 0.00501 0.00485 0.00579 AFIX 43 H3 2 -0.067943 0.636268 0.910022 11.00000 -1.20000 AFIX 0 C4 1 0.065474 0.737702 0.860760 11.00000 0.02421 0.02835 = 0.01782 -0.00087 -0.00177 0.00638 AFIX 43 H4 2 0.095987 0.755473 0.934187 11.00000 -1.20000 AFIX 0 C5 1 0.117803 0.783199 0.767993 11.00000 0.01937 0.02317 = 0.02266 -0.00111 -0.00255 0.00231 AFIX 43 H5 2 0.183854 0.832146 0.778027 11.00000 -1.20000 AFIX 0 C6 1 0.073513 0.757090 0.660673 11.00000 0.01517 0.02154 = 0.01983 0.00160 -0.00047 0.00274 C7 1 -0.065430 0.653290 0.530618 11.00000 0.01955 0.01709 = 0.02131 0.00257 0.00193 -0.00237 C8 1 0.026405 0.683852 0.352226 11.00000 0.01789 0.01938 = 0.01627 0.00068 -0.00136 0.00136 AFIX 13 H8 2 -0.072258 0.677869 0.326610 11.00000 -1.20000 AFIX 0 C9 1 0.065082 0.790538 0.366213 11.00000 0.01683 0.02128 = 0.01595 -0.00055 0.00147 0.00019 AFIX 13 H9 2 0.166615 0.799178 0.358508 11.00000 -1.20000 AFIX 0 C10 1 0.125854 0.806676 0.561176 11.00000 0.01976 0.01986 = 0.01980 -0.00093 -0.00249 -0.00143 C11 1 0.117130 0.633187 0.271919 11.00000 0.02061 0.01609 = 0.01872 0.00125 0.00126 -0.00049 C12 1 0.253790 0.613093 0.303091 11.00000 0.02076 0.02158 = 0.01994 -0.00046 -0.00302 0.00090 AFIX 43 H12 2 0.288772 0.630923 0.375261 11.00000 -1.20000 AFIX 0 C13 1 0.338631 0.567249 0.229208 11.00000 0.01965 0.02014 = 0.02741 0.00331 0.00108 0.00133 AFIX 43 H13 2 0.430953 0.552642 0.251543 11.00000 -1.20000 AFIX 0 C14 1 0.289499 0.542610 0.122940 11.00000 0.02691 0.02068 = 0.02288 0.00070 0.00682 0.00183 AFIX 43 H14 2 0.347957 0.511264 0.072452 11.00000 -1.20000 AFIX 0 C15 1 0.154329 0.563940 0.090494 11.00000 0.03050 0.02531 = 0.01730 -0.00018 -0.00006 -0.00025 AFIX 43 H15 2 0.120787 0.547933 0.017298 11.00000 -1.20000 AFIX 0 C16 1 0.068001 0.608659 0.164879 11.00000 0.02104 0.02274 = 0.02046 0.00170 -0.00232 0.00127 AFIX 43 H16 2 -0.024611 0.622496 0.142650 11.00000 -1.20000 AFIX 0 C17 1 -0.012242 0.849903 0.280807 11.00000 0.01913 0.01600 = 0.01972 0.00017 -0.00128 -0.00269 C18 1 0.034279 0.853923 0.171552 11.00000 0.02394 0.01891 = 0.02224 -0.00078 0.00082 -0.00045 AFIX 43 H18 2 0.116880 0.822410 0.152917 11.00000 -1.20000 AFIX 0 C19 1 -0.039755 0.903843 0.089918 11.00000 0.03517 0.02311 = 0.01931 0.00072 -0.00020 -0.00075 AFIX 43 H19 2 -0.007731 0.906172 0.015470 11.00000 -1.20000 AFIX 0 C20 1 -0.160405 0.950455 0.116284 11.00000 0.03142 0.02235 = 0.02703 0.00452 -0.00960 0.00003 AFIX 43 H20 2 -0.211100 0.984384 0.060120 11.00000 -1.20000 AFIX 0 C21 1 -0.206292 0.947089 0.225191 11.00000 0.02122 0.02157 = 0.03339 0.00097 -0.00277 0.00115 AFIX 43 H21 2 -0.288168 0.979491 0.243810 11.00000 -1.20000 AFIX 0 C22 1 -0.133253 0.896593 0.307356 11.00000 0.02005 0.02297 = 0.02226 0.00092 0.00112 -0.00167 AFIX 43 H22 2 -0.165890 0.893940 0.381600 11.00000 -1.20000 AFIX 0 O1 3 -0.182692 0.640310 0.499279 11.00000 0.02033 0.03476 = 0.02497 -0.00051 0.00015 -0.00844 O2 3 0.045371 0.642900 0.463031 11.00000 0.01993 0.02097 = 0.01701 0.00249 0.00048 0.00167 O3 3 0.025655 0.816491 0.478083 11.00000 0.01942 0.02122 = 0.01574 -0.00017 -0.00021 0.00040 O4 3 0.240579 0.837427 0.552988 11.00000 0.02384 0.04436 = 0.02510 0.00353 -0.00270 -0.01310 HKLF 4 REM 2007src1312 in P2(1)/n REM R1 = 0.0507 for 3196 Fo > 4sig(Fo) and 0.0623 for all 3753 data REM 235 parameters refined using 0 restraints END WGHT 0.0151 1.5991 REM Highest difference peak 0.242, deepest hole -0.239, 1-sigma level 0.051 Q1 1 0.0578 0.7380 0.3594 11.00000 0.05 0.24 Q2 1 0.0029 0.7344 0.6555 11.00000 0.05 0.24 Q3 1 0.1815 0.6322 0.2815 11.00000 0.05 0.22 Q4 1 0.0659 0.7792 0.8187 11.00000 0.05 0.21 Q5 1 0.0626 0.6479 0.3133 11.00000 0.05 0.21 Q6 1 0.0261 0.8316 0.3377 11.00000 0.05 0.21 Q7 1 0.0967 0.5574 0.1458 11.00000 0.05 0.20 Q8 1 -0.0680 0.6808 0.6922 11.00000 0.05 0.20 Q9 1 0.0927 0.7829 0.6163 11.00000 0.05 0.20 Q10 1 0.0746 0.7845 0.7172 11.00000 0.05 0.19 Q11 1 -0.0130 0.6443 0.6911 11.00000 0.05 0.19 Q12 1 -0.0750 0.9554 0.1024 11.00000 0.05 0.19 Q13 1 0.0574 0.6999 0.6580 11.00000 0.05 0.18 Q14 1 0.0970 0.6204 0.2225 11.00000 0.05 0.18 Q15 1 -0.0211 0.6410 0.7916 11.00000 0.05 0.18 Q16 1 0.3283 0.5790 0.1638 11.00000 0.05 0.18 Q17 1 0.0194 0.6995 0.8413 11.00000 0.05 0.18 Q18 1 -0.0348 0.6685 0.5986 11.00000 0.05 0.18 Q19 1 0.0017 0.8954 0.4632 11.00000 0.05 0.17 Q20 1 0.1528 0.8805 0.8982 11.00000 0.05 0.17