TITL 2005slh0414 in P2(1)/c CELL 0.71073 10.3791 17.5735 8.1030 90.000 100.512 90.000 ZERR 2.00 0.0006 0.0008 0.0003 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O P S CD UNIT 52 56 4 8 4 8 2 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 5 SIZE 0.06 0.06 0.12 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.022500 1.244800 EXTI 0.004055 FVAR 0.44201 C1 1 -0.001746 0.642403 0.970383 11.00000 0.02043 0.02824 = 0.02314 -0.00020 -0.00839 -0.00157 AFIX 137 H1A 2 0.011214 0.588321 0.997975 11.00000 -1.50000 H1B 2 0.005308 0.672001 1.074149 11.00000 -1.50000 H1C 2 0.065313 0.659428 0.907751 11.00000 -1.50000 AFIX 0 C2 1 -0.326062 0.648588 0.621434 11.00000 0.01530 0.01547 = 0.01641 0.00116 0.00130 0.00061 C3 1 -0.359434 0.721867 0.665910 11.00000 0.01839 0.01808 = 0.01871 -0.00282 0.00032 -0.00001 AFIX 43 H3 2 -0.298883 0.750988 0.742841 11.00000 -1.20000 AFIX 0 C4 1 -0.480136 0.751848 0.598169 11.00000 0.02046 0.01641 = 0.02176 -0.00312 0.00169 0.00246 AFIX 43 H4 2 -0.502513 0.801613 0.629031 11.00000 -1.20000 AFIX 0 C5 1 -0.569411 0.709985 0.485168 11.00000 0.01429 0.01895 = 0.01822 0.00191 0.00163 0.00165 C6 1 -0.539366 0.636411 0.442464 11.00000 0.01588 0.01805 = 0.01869 -0.00275 -0.00114 -0.00147 AFIX 43 H6 2 -0.601015 0.607023 0.367601 11.00000 -1.20000 AFIX 0 C7 1 -0.417183 0.606546 0.511452 11.00000 0.01715 0.01595 = 0.02007 -0.00108 0.00076 0.00096 AFIX 43 H7 2 -0.395691 0.556313 0.482652 11.00000 -1.20000 AFIX 0 C8 1 -0.777608 0.707411 0.301279 11.00000 0.01578 0.02439 = 0.02508 -0.00204 -0.00413 0.00205 AFIX 137 H8A 2 -0.735971 0.690620 0.208289 11.00000 -1.50000 H8B 2 -0.850526 0.741698 0.258463 11.00000 -1.50000 H8C 2 -0.810734 0.663055 0.353811 11.00000 -1.50000 AFIX 0 C9 1 -0.229529 0.555288 0.180176 11.00000 0.01583 0.02416 = 0.02000 0.00293 -0.00154 -0.00278 AFIX 43 H9 2 -0.172100 0.597734 0.187259 11.00000 -1.20000 AFIX 0 C10 1 -0.347017 0.558873 0.067711 11.00000 0.01646 0.02270 = 0.01962 0.00450 -0.00166 0.00011 AFIX 43 H10 2 -0.367315 0.602240 -0.002194 11.00000 -1.20000 AFIX 0 C11 1 -0.435160 0.498785 0.057459 11.00000 0.01244 0.02029 = 0.01318 -0.00193 -0.00094 0.00174 C12 1 -0.395843 0.435974 0.159407 11.00000 0.01766 0.01964 = 0.02459 0.00200 -0.00496 -0.00195 AFIX 43 H12 2 -0.451702 0.392971 0.156258 11.00000 -1.20000 AFIX 0 C13 1 -0.274975 0.436608 0.265243 11.00000 0.02002 0.02051 = 0.02298 0.00295 -0.00525 0.00161 AFIX 43 H13 2 -0.249352 0.392712 0.331573 11.00000 -1.20000 AFIX 0 N1 3 -0.192356 0.495564 0.279244 11.00000 0.01302 0.02236 = 0.01691 0.00045 -0.00102 0.00105 O1 4 -0.129953 0.653387 0.869193 11.00000 0.01848 0.01997 = 0.01809 -0.00298 -0.00480 0.00086 O2 4 -0.683971 0.746461 0.422346 11.00000 0.01725 0.02082 = 0.02973 -0.00431 -0.00648 0.00550 P1 5 -0.164337 0.611810 0.691731 11.00000 0.01329 0.01395 = 0.01657 -0.00037 -0.00178 -0.00009 S1 6 -0.165402 0.499110 0.718426 11.00000 0.01695 0.01337 = 0.01989 0.00198 0.00100 -0.00021 S2 6 -0.043327 0.647469 0.540918 11.00000 0.01563 0.01604 = 0.02322 0.00239 0.00153 -0.00114 CD1 7 0.000000 0.500000 0.500000 10.50000 0.01149 0.01792 = 0.01771 -0.00110 -0.00271 0.00182 HKLF 4 REM 2005slh0414 in P2(1)/c REM R1 = 0.0236 for 2952 Fo > 4sig(Fo) and 0.0291 for all 3339 data REM 181 parameters refined using 0 restraints END WGHT 0.0214 1.2964 REM Highest difference peak 0.538, deepest hole -0.450, 1-sigma level 0.068 Q1 1 0.0456 0.6479 0.4565 11.00000 0.05 0.54 Q2 1 -0.8337 0.6114 0.3067 11.00000 0.05 0.52 Q3 1 -0.5000 0.5000 0.0000 10.50000 0.05 0.44 Q4 1 0.1063 0.5011 0.4336 11.00000 0.05 0.33 Q5 1 0.0046 0.6014 0.4824 11.00000 0.05 0.32