TITL 2007src0256 in P21/c CELL 0.71073 10.6006 9.5629 19.5682 90.0 91.038 90.0 ZERR 4.00 0.0006 0.0004 0.0011 0.00 0.002 0.00 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O P UNIT 72 96 20 8 12 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 10 SIZE 0.20 0.20 0.40 ACTA BOND $H L.S. 5 TEMP -153.00 WGHT 0.061500 8.564700 FVAR 0.51198 P1 5 0.934574 0.174587 0.082258 11.00000 0.01449 0.02961 = 0.01770 -0.00176 0.00190 0.00169 P2 5 0.851344 0.309420 -0.036320 11.00000 0.01929 0.02927 = 0.01659 -0.00026 0.00551 0.00047 P3 5 0.726979 0.351717 0.084964 11.00000 0.01616 0.02702 = 0.01654 0.00004 0.00348 0.00259 O1 4 1.068689 0.217029 0.115029 11.00000 0.01577 0.03776 = 0.02705 -0.00241 0.00029 -0.00063 O2 4 0.761631 0.217617 -0.085105 11.00000 0.02430 0.03083 = 0.02033 0.00170 0.00128 -0.00310 N1 3 0.943870 0.202194 0.002177 11.00000 0.02158 0.03730 = 0.02133 -0.00043 0.00384 0.00772 N2 3 0.769573 0.409004 0.011037 11.00000 0.02463 0.02838 = 0.01923 0.00265 0.00677 0.00339 N3 3 0.829072 0.255525 0.124033 11.00000 0.01754 0.03468 = 0.01637 -0.00055 0.00208 0.00714 N4 3 0.922423 0.005055 0.095325 11.00000 0.02159 0.03765 = 0.01581 -0.00033 -0.00217 -0.00133 AFIX 43 H4 2 0.897562 -0.053024 0.062902 11.00000 -1.20000 AFIX 0 N5 3 0.930857 0.400249 -0.092984 11.00000 0.02175 0.03795 = 0.02210 0.00170 0.00742 -0.00463 AFIX 43 H5 2 1.013632 0.406572 -0.090519 11.00000 -1.20000 AFIX 0 C1 1 0.956180 -0.043444 0.165439 11.00000 0.02582 0.03896 = 0.02011 0.00332 0.00301 0.00043 AFIX 23 H1A 2 0.958041 -0.146940 0.166122 11.00000 -1.20000 H1B 2 0.890564 -0.012189 0.197402 11.00000 -1.20000 AFIX 0 C2 1 1.085247 0.012967 0.189860 11.00000 0.02444 0.04860 = 0.02223 -0.00193 -0.00238 0.00691 AFIX 23 H2A 2 1.100810 -0.015561 0.237910 11.00000 -1.20000 H2B 2 1.152320 -0.028571 0.161748 11.00000 -1.20000 AFIX 0 C3 1 1.091578 0.170665 0.184779 11.00000 0.02367 0.04486 = 0.02524 -0.00356 -0.00652 0.00309 AFIX 23 H3A 2 1.027799 0.212549 0.214930 11.00000 -1.20000 H3B 2 1.175869 0.203088 0.200576 11.00000 -1.20000 AFIX 0 C4 1 0.857059 0.470887 -0.148304 11.00000 0.03668 0.03322 = 0.02190 0.00492 0.00980 -0.00348 AFIX 23 H4A 2 0.915352 0.515266 -0.180783 11.00000 -1.20000 H4B 2 0.803847 0.545058 -0.128454 11.00000 -1.20000 AFIX 0 C5 1 0.773740 0.365200 -0.186064 11.00000 0.03943 0.03871 = 0.02010 0.00301 0.00171 -0.00057 AFIX 23 H5A 2 0.722214 0.414136 -0.221337 11.00000 -1.20000 H5B 2 0.827591 0.296137 -0.209404 11.00000 -1.20000 AFIX 0 C6 1 0.687431 0.289698 -0.137321 11.00000 0.02538 0.03739 = 0.02449 0.00171 -0.00183 -0.00111 AFIX 23 H6A 2 0.630551 0.357912 -0.115538 11.00000 -1.20000 H6B 2 0.634833 0.221332 -0.162971 11.00000 -1.20000 AFIX 0 C7 1 0.690211 0.503305 0.135993 11.00000 0.01675 0.03799 = 0.01895 -0.00365 0.00045 0.00662 C8 1 0.721031 0.637417 0.114802 11.00000 0.02704 0.02621 = 0.02780 0.00111 -0.00205 0.00166 AFIX 43 H8 2 0.764798 0.650490 0.073349 11.00000 -1.20000 AFIX 0 C9 1 0.688247 0.752242 0.153834 11.00000 0.02803 0.03013 = 0.04429 -0.00388 -0.01207 0.00525 AFIX 43 H9 2 0.709139 0.843744 0.138898 11.00000 -1.20000 AFIX 0 C10 1 0.624909 0.734047 0.214759 11.00000 0.02503 0.04593 = 0.04034 -0.01771 -0.01161 0.01215 AFIX 43 H10 2 0.602315 0.813169 0.241221 11.00000 -1.20000 AFIX 0 C11 1 0.594565 0.600697 0.237062 11.00000 0.02020 0.06535 = 0.02505 -0.01156 0.00130 0.00257 AFIX 43 H11 2 0.552025 0.588486 0.278958 11.00000 -1.20000 AFIX 0 C12 1 0.626605 0.484642 0.197887 11.00000 0.02266 0.04222 = 0.02272 -0.00291 0.00303 0.00034 AFIX 43 H12 2 0.605584 0.393237 0.212909 11.00000 -1.20000 AFIX 0 C13 1 0.579357 0.257168 0.078626 11.00000 0.01828 0.03012 = 0.01597 -0.00133 0.00238 0.00368 C14 1 0.465780 0.325225 0.062521 11.00000 0.02048 0.02883 = 0.02579 0.00024 0.00187 0.00169 AFIX 43 H14 2 0.464574 0.423808 0.056555 11.00000 -1.20000 AFIX 0 C15 1 0.354301 0.248632 0.055205 11.00000 0.01841 0.04896 = 0.02297 -0.00509 0.00146 0.00564 AFIX 43 H15 2 0.277118 0.295625 0.045401 11.00000 -1.20000 AFIX 0 C16 1 0.355518 0.105185 0.062118 11.00000 0.02140 0.03786 = 0.02424 -0.00488 0.00283 -0.00257 AFIX 43 H16 2 0.279485 0.053591 0.056354 11.00000 -1.20000 AFIX 0 C17 1 0.468078 0.035623 0.077553 11.00000 0.02945 0.02967 = 0.03187 -0.00029 0.00636 -0.00874 AFIX 43 H17 2 0.469331 -0.063261 0.082174 11.00000 -1.20000 AFIX 0 C18 1 0.579429 0.113372 0.086177 11.00000 0.01982 0.03484 = 0.02608 0.00279 0.00235 0.00073 AFIX 43 H18 2 0.656083 0.066533 0.097378 11.00000 -1.20000 HKLF 4 1.0 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 REM 2007src0256 in P21/c REM R1 = 0.0749 for 3616 Fo > 4sig(Fo) and 0.0947 for all 4471 data REM 253 parameters refined using 0 restraints END WGHT 0.0532 8.4598 REM Highest difference peak 0.755, deepest hole -0.755, 1-sigma level 0.115 Q1 1 0.9314 0.0863 0.0846 11.00000 0.05 0.75 Q2 1 0.7228 0.2625 0.0851 11.00000 0.05 0.63 Q3 1 0.9702 -0.0228 0.0627 11.00000 0.05 0.57 Q4 1 0.9199 0.2673 0.0849 11.00000 0.05 0.55 Q5 1 0.9821 0.4718 -0.0718 11.00000 0.05 0.50 Q6 1 0.6533 0.2725 -0.0214 11.00000 0.05 0.43 Q7 1 0.8115 0.2783 -0.2897 11.00000 0.05 0.42 Q8 1 0.8839 0.1790 -0.2249 11.00000 0.05 0.39 Q9 1 0.6085 0.8548 0.2146 11.00000 0.05 0.39 Q10 1 0.7471 0.4942 -0.0457 11.00000 0.05 0.39