TITL 2007src0942 in P2(1)/c CELL 0.71073 9.2976 27.3184 8.7746 90.000 107.834 90.000 ZERR 4.00 0.0002 0.0005 0.0002 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O CL MO UNIT 92 72 12 12 4 4 TEMP -153 SIZE 0.18 0.04 0.01 OMIT -3 55 SHEL 7 0.77 OMIT 2 8 1 OMIT 0 4 0 OMIT 1 19 0 ACTA L.S. 28 4 BOND $H FMAP 2 PLAN 20 DFIX 0.950 C20 H20A DFIX 0.950 C20 H20B DANG 1.645 H20A H20B DANG 1.731 C19 H20A DANG 1.731 C19 H20B FLAT C19 C20 H20A H20B WGHT 0.000000 8.021400 FVAR 0.37534 MO1 6 0.587633 0.133079 0.371847 11.00000 0.01356 0.01870 = 0.01845 -0.00065 0.00335 -0.00075 CL1 5 0.620863 0.166174 0.643403 11.00000 0.02167 0.02306 = 0.01929 -0.00444 0.00450 -0.00009 C1 1 0.793389 0.044156 0.557467 11.00000 0.02203 0.01586 = 0.02304 -0.00254 0.00617 -0.00262 AFIX 43 H1 2 0.700811 0.026649 0.532940 11.00000 -1.20000 AFIX 0 C2 1 0.924743 0.020909 0.649960 11.00000 0.02770 0.01702 = 0.02551 0.00245 0.00836 0.00215 AFIX 43 H2 2 0.920565 -0.011515 0.687515 11.00000 -1.20000 AFIX 0 C3 1 1.060426 0.045388 0.686282 11.00000 0.02229 0.02003 = 0.02441 -0.00029 0.00342 0.00827 AFIX 43 H3 2 1.151137 0.030035 0.748350 11.00000 -1.20000 AFIX 0 C4 1 1.062608 0.093402 0.630140 11.00000 0.01740 0.02100 = 0.02149 -0.00110 0.00433 0.00407 C5 1 0.925557 0.113838 0.536760 11.00000 0.01716 0.01513 = 0.01721 -0.00190 0.00530 -0.00007 C6 1 1.197687 0.122244 0.663601 11.00000 0.01576 0.02341 = 0.02821 -0.00256 0.00193 0.00491 AFIX 43 H6 2 1.290141 0.109093 0.730327 11.00000 -1.20000 AFIX 0 C7 1 1.196403 0.167791 0.602229 11.00000 0.01225 0.03015 = 0.03310 -0.00537 0.00309 -0.00185 AFIX 43 H7 2 1.287671 0.185976 0.625435 11.00000 -1.20000 AFIX 0 C8 1 1.058727 0.188667 0.502837 11.00000 0.01767 0.02016 = 0.02578 -0.00363 0.00733 -0.00072 C9 1 0.923113 0.162392 0.473456 11.00000 0.01555 0.01661 = 0.01998 0.00107 0.00479 0.00199 C10 1 1.050489 0.235610 0.432363 11.00000 0.02194 0.02024 = 0.03077 -0.00156 0.00825 -0.00555 AFIX 43 H10 2 1.139347 0.254654 0.448043 11.00000 -1.20000 AFIX 0 C11 1 0.913941 0.253236 0.341823 11.00000 0.02722 0.01841 = 0.03160 0.00688 0.00745 -0.00149 AFIX 43 H11 2 0.907135 0.284562 0.293107 11.00000 -1.20000 AFIX 0 C12 1 0.783622 0.224934 0.320925 11.00000 0.02361 0.01850 = 0.03078 0.00722 0.00527 0.00185 AFIX 43 H12 2 0.689053 0.238029 0.259249 11.00000 -1.20000 AFIX 0 C13 1 0.425179 0.182723 0.302819 11.00000 0.02133 0.02902 = 0.02631 -0.00061 0.00838 -0.00019 C14 1 0.425149 0.092082 0.410469 11.00000 0.02066 0.02519 = 0.01881 -0.00230 0.00587 0.00136 C15 1 0.488691 0.182409 0.002427 11.00000 0.02465 0.03543 = 0.02583 0.00217 0.00681 0.00615 AFIX 93 H15A 2 0.508937 0.179155 -0.096843 11.00000 -1.20000 H15B 2 0.435960 0.210296 0.022118 11.00000 -1.20000 AFIX 0 C16 1 0.533764 0.148228 0.112846 11.00000 0.01651 0.02543 = 0.02145 -0.00010 0.00585 -0.00229 C17 1 0.610599 0.102869 0.142266 11.00000 0.02247 0.02229 = 0.01864 -0.00269 0.00905 0.00153 C18 1 0.534577 0.068315 0.209447 11.00000 0.02259 0.02576 = 0.01969 -0.00563 0.00358 -0.00264 C19 1 0.484459 0.024202 0.198100 11.00000 0.03362 0.03366 = 0.02432 -0.00734 0.01000 -0.00793 C20 1 0.422969 -0.018466 0.188321 11.00000 0.05353 0.04084 = 0.04558 -0.00976 0.02187 -0.01370 C21 1 0.762337 0.091717 0.122692 11.00000 0.02452 0.02086 = 0.02234 0.00009 0.00925 -0.00012 C22 1 0.939943 0.111598 -0.021912 11.00000 0.03297 0.03350 = 0.03085 0.00650 0.01471 0.00355 AFIX 23 H22A 2 0.929624 0.126664 -0.127344 11.00000 -1.20000 H22B 2 0.950591 0.075806 -0.032506 11.00000 -1.20000 AFIX 0 C23 1 1.078730 0.131009 0.098192 11.00000 0.03216 0.05160 = 0.05241 0.00467 0.00959 -0.00294 AFIX 33 H23A 2 1.167148 0.123363 0.064014 11.00000 -1.50000 H23B 2 1.090290 0.115847 0.202490 11.00000 -1.50000 H23C 2 1.069955 0.166573 0.106999 11.00000 -1.50000 AFIX 0 O1 4 0.335515 0.212875 0.263976 11.00000 0.02798 0.03668 = 0.03951 0.00426 0.00752 0.01303 O2 4 0.333858 0.068037 0.433438 11.00000 0.02762 0.03147 = 0.03632 -0.00299 0.01661 -0.00837 O3 4 0.837896 0.056626 0.187810 11.00000 0.03290 0.02353 = 0.03503 0.00897 0.01477 0.01003 N1 3 0.790935 0.089541 0.501810 11.00000 0.01910 0.01414 = 0.01870 -0.00016 0.00608 0.00003 N2 3 0.786811 0.180364 0.384026 11.00000 0.01480 0.01607 = 0.02190 0.00372 0.00365 0.00062 N3 3 0.803442 0.121507 0.022358 11.00000 0.02654 0.02880 = 0.03147 0.00900 0.01274 0.00701 AFIX 43 H3A 2 0.747834 0.147290 -0.017333 11.00000 -1.20000 AFIX 0 H20A 2 0.320439 -0.017893 0.136335 11.00000 0.08998 H20B 2 0.496964 -0.041598 0.234108 11.00000 0.07583 HKLF 4 REM 2007src0942 in P2(1)/c REM R1 = 0.0461 for 4434 Fo > 4sig(Fo) and 0.0520 for all 4835 data REM 288 parameters refined using 6 restraints END WGHT 0.0000 8.0141 REM Highest difference peak 1.010, deepest hole -0.629, 1-sigma level 0.098 Q1 1 0.4479 0.2151 -0.0687 11.00000 0.05 1.01 Q2 1 0.8589 0.1392 0.1133 11.00000 0.05 0.98 Q3 1 1.0005 0.1385 0.1443 11.00000 0.05 0.63 Q4 1 1.0537 0.1092 0.0005 11.00000 0.05 0.62 Q5 1 0.2973 0.1879 0.2345 11.00000 0.05 0.53 Q6 1 0.4948 0.1262 0.4227 11.00000 0.05 0.48 Q7 1 1.1202 0.1241 0.2208 11.00000 0.05 0.43 Q8 1 1.0575 0.0759 0.7035 11.00000 0.05 0.40 Q9 1 1.0561 0.2130 0.4905 11.00000 0.05 0.39 Q10 1 0.9278 0.1400 0.5111 11.00000 0.05 0.39 Q11 1 0.7855 0.1030 0.6155 11.00000 0.05 0.39 Q12 1 0.5927 0.1089 0.4197 11.00000 0.05 0.36 Q13 1 0.4800 0.0519 0.1582 11.00000 0.05 0.36 Q14 1 0.5467 0.1455 0.2179 11.00000 0.05 0.35 Q15 1 0.7806 0.0678 -0.1355 11.00000 0.05 0.35 Q16 1 0.4404 0.1224 0.3009 11.00000 0.05 0.35 Q17 1 0.9988 0.1750 0.4587 11.00000 0.05 0.35 Q18 1 0.9841 0.1072 0.5965 11.00000 0.05 0.34 Q19 1 0.7081 0.1019 0.4789 11.00000 0.05 0.34 Q20 1 0.4397 0.1694 -0.0960 11.00000 0.05 0.34