TITL 2008src1291p21c in P2(1)/c CELL 0.71073 20.4469 5.6971 9.6808 90.000 93.743 90.000 ZERR 4.00 0.0013 0.0003 0.0005 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 40 60 12 8 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.84 FMAP 2 PLAN 10 SIZE 0.01 0.03 0.23 ACTA 50 BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 6.169899 FVAR 0.52019 MOLE 1 C2 1 0.104461 0.339799 -0.151693 11.00000 0.02896 0.03783 = 0.03321 -0.00921 -0.00156 -0.00558 AFIX 43 H2 2 0.100120 0.214297 -0.216256 11.00000 -1.20000 AFIX 0 C3 1 0.055713 0.507562 -0.156200 11.00000 0.02508 0.04205 = 0.02671 -0.00088 -0.00469 -0.00685 AFIX 43 H3 2 0.018927 0.499053 -0.221221 11.00000 -1.20000 AFIX 0 C4 1 0.063037 0.688448 -0.061528 11.00000 0.03098 0.04228 = 0.03218 0.00597 -0.00273 0.00906 AFIX 43 H4 2 0.030318 0.806618 -0.059842 11.00000 -1.20000 AFIX 0 C5 1 0.117319 0.699519 0.030624 11.00000 0.02795 0.03115 = 0.02020 -0.00522 -0.00073 0.00675 AFIX 43 H5 2 0.122722 0.825841 0.094408 11.00000 -1.20000 AFIX 0 C6 1 0.164219 0.521359 0.028370 11.00000 0.01770 0.01996 = 0.02030 0.00469 0.00570 -0.00549 C8 1 0.222711 0.650471 0.246152 11.00000 0.01969 0.01727 = 0.02336 -0.00050 0.00073 0.00292 AFIX 23 H8A 2 0.203053 0.550095 0.315912 11.00000 -1.20000 H8B 2 0.195900 0.794713 0.234761 11.00000 -1.20000 AFIX 0 C9 1 0.291722 0.715486 0.297022 11.00000 0.02880 0.01924 = 0.02141 -0.00273 -0.00177 0.00301 AFIX 23 H9A 2 0.310498 0.827146 0.231979 11.00000 -1.20000 H9B 2 0.291594 0.791294 0.389024 11.00000 -1.20000 AFIX 0 C11 1 0.332420 0.380719 0.170157 11.00000 0.02542 0.02212 = 0.01571 -0.00293 -0.00107 0.00689 AFIX 23 H11A 2 0.359740 0.237287 0.178118 11.00000 -1.20000 H11B 2 0.351578 0.487599 0.103004 11.00000 -1.20000 AFIX 0 C12 1 0.263540 0.317392 0.120215 11.00000 0.02775 0.01697 = 0.02496 -0.00664 -0.00463 0.00156 AFIX 23 H12A 2 0.263667 0.245516 0.027126 11.00000 -1.20000 H12B 2 0.245855 0.200672 0.183735 11.00000 -1.20000 AFIX 0 C15 1 0.452928 0.706262 0.321439 11.00000 0.01701 0.02793 = 0.02846 0.00664 -0.00096 -0.00138 AFIX 137 H15A 2 0.496211 0.704421 0.371283 11.00000 -1.50000 H15B 2 0.434595 0.865047 0.323700 11.00000 -1.50000 H15C 2 0.457117 0.658786 0.225118 11.00000 -1.50000 AFIX 0 N1 3 0.157853 0.341258 -0.062145 11.00000 0.02966 0.02928 = 0.02775 -0.00344 -0.00206 -0.00313 N7 3 0.221747 0.525135 0.113947 11.00000 0.01787 0.01803 = 0.02424 -0.00088 -0.00173 0.00604 N10 3 0.331631 0.496860 0.306512 11.00000 0.01661 0.02024 = 0.01607 -0.00029 0.00312 0.00086 O13 4 0.428633 0.279183 0.399053 11.00000 0.02718 0.01712 = 0.02634 0.00135 -0.00061 0.00255 O14 4 0.386200 0.609236 0.531517 11.00000 0.03029 0.02217 = 0.01676 0.00044 -0.00065 0.00047 S1 5 0.400628 0.509772 0.400804 11.00000 0.02303 0.01921 = 0.01746 0.00019 0.00104 0.00001 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2008src1291p21c in P2(1)/c REM R1 = 0.0876 for 1289 Fo > 4sig(Fo) and 0.1461 for all 1981 data REM 146 parameters refined using 0 restraints END WGHT 0.0000 5.1503 REM Highest difference peak 0.394, deepest hole -0.402, 1-sigma level 0.096 Q1 1 0.4102 0.4968 0.0624 11.00000 0.05 0.39 Q2 1 0.4062 0.5337 0.6160 11.00000 0.05 0.37 Q3 1 0.3380 0.8024 0.5011 11.00000 0.05 0.37 Q4 1 0.2878 0.7579 0.4229 11.00000 0.05 0.36 Q5 1 0.4404 0.5954 0.3600 11.00000 0.05 0.35 Q6 1 0.2867 0.5297 0.4350 11.00000 0.05 0.35 Q7 1 0.1692 0.2345 0.0408 11.00000 0.05 0.34 Q8 1 0.0870 0.7842 0.1958 11.00000 0.05 0.33 Q9 1 0.0499 0.9963 0.0387 11.00000 0.05 0.33 Q10 1 0.5452 0.5864 0.4417 11.00000 0.05 0.32