TITL 04src0621 in P2(1) CELL 0.71073 8.5936 7.2355 15.3109 90.000 103.976 90.000 ZERR 2.00 0.0018 0.0014 0.0073 0.000 0.026 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O UNIT 40 48 4 10 MERG 4 OMIT -3.00 55.00 OMIT 0 1 1 SHEL 7 0.77 DFIX 0.84 0.02 O21 H21 O21 H22 DANG 1.35 0.02 H21 H22 EQIV $1 -X+3, Y-1/2, -Z+2 EQIV $2 -X+3, Y+1/2, -Z+1 EQIV $3 -X+2, Y+1/2, -Z+1 HTAB O3 O1_$1 HTAB O4 O21_$2 HTAB O21 O4 HTAB O21 O2_$3 FMAP 2 PLAN 5 SIZE 0.06 0.16 0.18 ACTA BOND $H L.S. 7 TEMP -153.00 WGHT 0.054000 0.300200 EXTI 0.030413 FVAR 1.24800 MOLE 1 C1 1 0.719472 0.710027 0.784688 11.00000 0.02143 0.02326 = 0.03222 -0.00221 0.00498 0.00377 AFIX 137 H1A 2 0.742446 0.773230 0.843013 11.00000 -1.50000 H1B 2 0.613618 0.651605 0.773606 11.00000 -1.50000 H1C 2 0.720621 0.799943 0.736980 11.00000 -1.50000 AFIX 0 C2 1 1.110850 0.071871 0.825088 11.00000 0.02458 0.01692 = 0.04186 0.00367 0.00586 0.00207 AFIX 137 H2A 2 1.146069 0.019147 0.774112 11.00000 -1.50000 H2B 2 1.033337 -0.011536 0.842165 11.00000 -1.50000 H2C 2 1.203658 0.087699 0.876214 11.00000 -1.50000 AFIX 0 C3 1 0.967084 0.556502 0.856688 11.00000 0.01963 0.01994 = 0.02532 -0.00031 0.00523 -0.00284 C4 1 1.093813 0.412456 0.857030 11.00000 0.01996 0.01552 = 0.02689 0.00000 0.00484 -0.00144 AFIX 13 H4 2 1.130702 0.365583 0.920094 11.00000 -1.20000 AFIX 0 C5 1 0.902284 0.257172 0.732183 11.00000 0.01938 0.01927 = 0.02865 0.00026 0.00731 -0.00119 C6 1 0.808289 0.435495 0.711329 11.00000 0.01766 0.01683 = 0.02594 -0.00340 0.00447 0.00018 AFIX 13 H6 2 0.693279 0.399833 0.703346 11.00000 -1.20000 AFIX 0 C7 1 1.239014 0.510508 0.832943 11.00000 0.01970 0.01910 = 0.03111 0.00132 0.00445 -0.00069 AFIX 23 H7A 2 1.211056 0.537104 0.767581 11.00000 -1.20000 H7B 2 1.256247 0.630496 0.864902 11.00000 -1.20000 AFIX 0 C8 1 1.394168 0.404479 0.855416 11.00000 0.01667 0.01873 = 0.02841 0.00350 0.00513 -0.00039 C9 1 1.507751 0.436251 0.936567 11.00000 0.02292 0.02014 = 0.03011 -0.00228 0.00547 0.00135 AFIX 43 H9 2 1.486532 0.525544 0.977687 11.00000 -1.20000 AFIX 0 C10 1 1.651486 0.338178 0.957535 11.00000 0.01992 0.02277 = 0.02714 0.00150 0.00203 0.00255 AFIX 43 H10 2 1.728501 0.363284 1.012129 11.00000 -1.20000 AFIX 0 C11 1 1.683043 0.204317 0.899420 11.00000 0.02192 0.01904 = 0.02839 0.00202 0.00828 0.00214 C12 1 1.571015 0.171982 0.818246 11.00000 0.02370 0.02447 = 0.02603 -0.00111 0.00761 0.00229 AFIX 43 H12 2 1.591200 0.080555 0.777828 11.00000 -1.20000 AFIX 0 C13 1 1.430321 0.273614 0.796807 11.00000 0.02236 0.02427 = 0.02400 0.00108 0.00360 -0.00020 AFIX 43 H13 2 1.356514 0.253345 0.740519 11.00000 -1.20000 AFIX 0 C14 1 0.820199 0.516778 0.619580 11.00000 0.01893 0.02211 = 0.02501 0.00036 0.00162 0.00059 AFIX 23 H14A 2 0.774530 0.425730 0.572026 11.00000 -1.20000 H14B 2 0.752330 0.628893 0.607677 11.00000 -1.20000 AFIX 0 C15 1 0.986316 0.567314 0.611087 11.00000 0.02098 0.02303 = 0.01947 0.00044 0.00409 0.00263 C16 1 1.042841 0.747043 0.624504 11.00000 0.02001 0.02286 = 0.02579 0.00088 0.00615 0.00664 AFIX 43 H16 2 0.976287 0.839504 0.640515 11.00000 -1.20000 AFIX 0 C17 1 1.195220 0.795561 0.615066 11.00000 0.02430 0.01903 = 0.02829 0.00108 0.00619 0.00022 AFIX 43 H17 2 1.232021 0.919396 0.624891 11.00000 -1.20000 AFIX 0 C18 1 1.292409 0.660820 0.591157 11.00000 0.01938 0.02811 = 0.02136 0.00246 0.00438 -0.00063 C19 1 1.237803 0.478901 0.577740 11.00000 0.02247 0.02157 = 0.02776 -0.00316 0.00737 0.00286 AFIX 43 H19 2 1.304472 0.386502 0.561785 11.00000 -1.20000 AFIX 0 C20 1 1.087164 0.433092 0.587617 11.00000 0.02522 0.01923 = 0.02570 -0.00240 0.00538 -0.00179 AFIX 43 H20 2 1.051071 0.308894 0.578408 11.00000 -1.20000 AFIX 0 N1 3 0.841532 0.568602 0.785381 11.00000 0.01712 0.01694 = 0.02687 0.00036 0.00373 0.00094 N2 3 1.034865 0.252830 0.799174 11.00000 0.02116 0.01294 = 0.03081 -0.00146 0.00409 0.00098 O1 4 0.986305 0.666203 0.921154 11.00000 0.02307 0.02454 = 0.03055 -0.00577 0.00323 0.00259 O2 4 0.852626 0.118376 0.686258 11.00000 0.02535 0.01857 = 0.03617 -0.00609 0.00702 -0.00085 O3 4 1.819226 0.101000 0.917965 11.00000 0.02293 0.03286 = 0.03105 0.00017 0.00297 0.01059 AFIX 147 H3 2 1.871618 0.122520 0.970808 11.00000 -1.50000 AFIX 0 O4 4 1.442224 0.699689 0.577841 11.00000 0.02040 0.02741 = 0.03538 -0.00503 0.00885 -0.00319 AFIX 147 H4A 2 1.462730 0.812338 0.587777 11.00000 -1.50000 AFIX 0 MOLE 2 O21 4 1.460851 0.550439 0.409748 11.00000 0.02632 0.03433 = 0.03005 -0.00113 0.00585 0.00895 H21 2 1.470014 0.576800 0.463742 11.00000 -1.50000 H22 2 1.364642 0.571938 0.382156 11.00000 -1.50000 HKLF 4 REM 04src0621 in P2(1) REM R1 = 0.0468 for 1991 Fo > 4sig(Fo) and 0.0573 for all 2285 data REM 255 parameters refined using 4 restraints END WGHT 0.0387 0.4266 REM Highest difference peak 0.244, deepest hole -0.203, 1-sigma level 0.050 Q1 1 1.8008 0.0939 0.8556 11.00000 0.05 0.24 Q2 1 1.4188 0.7033 0.5077 11.00000 0.05 0.23 Q3 1 1.0231 0.6865 0.9811 11.00000 0.05 0.22 Q4 1 1.6638 0.2058 0.8344 11.00000 0.05 0.20 Q5 1 1.4946 0.7063 0.6593 11.00000 0.05 0.20