TITL 02SRC141 in P2(1)/c CELL 0.71073 19.3799 13.2761 13.0097 90.000 91.600 90.000 ZERR 8.00 0.0020 0.0011 0.0011 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 112 192 24 40 ACTA SIZE 0.2 0.2 0.15 HTAB O1 N3_$1 EQIV $1[ -x, -y+1, -z+1 HTAB O1 O3_$1 HTAB O6 N6_$2 EQIV $2 -x+1, -y+1, -z+2 HTAB O6 O8_$2 FMAP 2 PLAN 20 HTAB SHEL 7 0.84 BOND L.S. 4 WGHT 0.141300 FVAR 0.14233 MOLE 1 N1 3 0.035396 0.426913 0.338871 11.00000 0.03979 0.03092 = 0.03663 0.00227 -0.00286 -0.00204 N2 3 0.034322 0.573308 0.257767 11.00000 0.04628 0.03828 = 0.02581 0.00243 -0.00347 -0.00338 N3 3 0.096859 0.562841 0.418296 11.00000 0.03824 0.02674 = 0.03380 0.00100 -0.00009 -0.00470 O1 4 -0.101007 0.501566 0.368315 11.00000 0.06167 0.03461 = 0.03742 -0.00271 0.00729 0.00459 AFIX 147 H1 2 -0.096719 0.488146 0.429686 11.00000 -1.50000 AFIX 0 O2 4 0.026020 0.262055 0.379546 11.00000 0.04449 0.03425 = 0.04245 0.00024 -0.00355 -0.00579 O3 4 0.112189 0.356365 0.451147 11.00000 0.03904 0.03133 = 0.03609 -0.00124 -0.00127 0.00130 O4 4 0.104185 0.719601 0.337585 11.00000 0.04994 0.03396 = 0.03388 0.00594 -0.00345 -0.00593 O5 4 0.156110 0.686780 0.491708 11.00000 0.04524 0.02749 = 0.03690 0.00045 -0.00222 -0.00761 C1 1 -0.090544 0.413929 0.309981 11.00000 0.04283 0.03001 = 0.03559 -0.00302 0.00098 -0.00431 AFIX 23 H1A 2 -0.126730 0.408179 0.257278 11.00000 -1.20000 H1B 2 -0.092932 0.355269 0.354188 11.00000 -1.20000 AFIX 0 C2 1 -0.021538 0.417021 0.260486 11.00000 0.04380 0.02796 = 0.03067 -0.00138 0.00033 -0.00059 AFIX 13 H2 2 -0.014982 0.356118 0.219329 11.00000 -1.20000 AFIX 0 C3 1 -0.011488 0.510503 0.194354 11.00000 0.05582 0.03794 = 0.03287 -0.00204 -0.00118 -0.00542 AFIX 23 H3A 2 0.009563 0.493327 0.129889 11.00000 -1.20000 H3B 2 -0.055109 0.544178 0.179929 11.00000 -1.20000 AFIX 0 C4 1 0.058536 0.526466 0.341571 11.00000 0.02824 0.03241 = 0.03032 0.00163 0.00741 -0.00191 C5 1 0.056437 0.341096 0.392554 11.00000 0.03752 0.03314 = 0.03734 -0.00749 0.00376 0.00249 C6 1 0.140470 0.273625 0.516304 11.00000 0.04139 0.03024 = 0.03340 0.00753 -0.00285 0.00338 C7 1 0.089192 0.245288 0.595516 11.00000 0.05405 0.04790 = 0.04472 0.00886 0.00577 0.00161 AFIX 137 H7A 2 0.078375 0.303422 0.635887 11.00000 -1.50000 H7B 2 0.108493 0.193846 0.639486 11.00000 -1.50000 H7C 2 0.047877 0.220452 0.561891 11.00000 -1.50000 AFIX 0 C8 1 0.161157 0.185639 0.450702 11.00000 0.04901 0.03590 = 0.05453 -0.00792 -0.00172 0.00662 AFIX 137 H8A 2 0.120525 0.151302 0.425421 11.00000 -1.50000 H8B 2 0.189118 0.140021 0.491167 11.00000 -1.50000 H8C 2 0.187003 0.209565 0.393745 11.00000 -1.50000 AFIX 0 C9 1 0.204189 0.320610 0.565207 11.00000 0.05559 0.04074 = 0.03907 -0.00574 -0.00633 0.01048 AFIX 137 H9A 2 0.233852 0.344248 0.512476 11.00000 -1.50000 H9B 2 0.228212 0.271308 0.606631 11.00000 -1.50000 H9C 2 0.191058 0.376179 0.607639 11.00000 -1.50000 AFIX 0 C10 1 0.117228 0.661625 0.408111 11.00000 0.03189 0.03045 = 0.03593 -0.00219 -0.00104 0.00392 C11 1 0.183245 0.790765 0.503934 11.00000 0.05124 0.02808 = 0.03393 0.00055 -0.00163 -0.00600 C12 1 0.123220 0.864878 0.504991 11.00000 0.06527 0.03345 = 0.04385 -0.00764 0.00206 0.00078 AFIX 137 H1C 2 0.102499 0.869555 0.437269 11.00000 -1.50000 H1D 2 0.139865 0.929973 0.526134 11.00000 -1.50000 H1E 2 0.089485 0.841794 0.552236 11.00000 -1.50000 AFIX 0 C13 1 0.234086 0.812878 0.421802 11.00000 0.05586 0.05529 = 0.05101 0.00236 0.00530 -0.01555 AFIX 137 H1F 2 0.268594 0.761008 0.421515 11.00000 -1.50000 H1G 2 0.255726 0.876729 0.435393 11.00000 -1.50000 H1H 2 0.210422 0.815025 0.356021 11.00000 -1.50000 AFIX 0 C14 1 0.218671 0.787851 0.607871 11.00000 0.07597 0.04322 = 0.04326 0.00360 -0.01482 -0.01334 AFIX 137 H1I 2 0.185819 0.770546 0.658851 11.00000 -1.50000 H1J 2 0.238091 0.852796 0.623389 11.00000 -1.50000 H1K 2 0.254777 0.738345 0.607901 11.00000 -1.50000 AFIX 0 MOLE 2 N4 3 0.448984 0.660367 0.935297 11.00000 0.04233 0.02911 = 0.02772 0.00059 0.00617 -0.00365 N5 3 0.449249 0.729033 1.089055 11.00000 0.04651 0.02825 = 0.04421 -0.00838 0.00113 -0.00531 N6 3 0.391952 0.571571 1.067620 11.00000 0.04403 0.03323 = 0.02891 0.00674 0.00297 -0.00035 O6 4 0.586129 0.628416 1.013972 11.00000 0.06568 0.03700 = 0.04015 0.00088 -0.00171 0.00665 AFIX 147 H6 2 0.594296 0.570835 0.995022 11.00000 -1.50000 AFIX 0 O7 4 0.458447 0.630944 0.765404 11.00000 0.05232 0.03922 = 0.03166 0.00607 0.00957 -0.00103 O8 4 0.378076 0.548246 0.855387 11.00000 0.04076 0.02988 = 0.03157 0.00030 0.00381 -0.00589 O9 4 0.385801 0.635977 1.233621 11.00000 0.11476 0.07431 = 0.04283 -0.01196 0.02941 -0.05175 O10 4 0.338307 0.490108 1.189870 11.00000 0.08701 0.04351 = 0.03404 -0.00295 0.02496 -0.02237 C15 1 0.573810 0.690388 0.927335 11.00000 0.04381 0.04545 = 0.03476 0.00842 -0.00186 -0.00515 AFIX 23 H1L 2 0.576865 0.650451 0.865192 11.00000 -1.20000 H1M 2 0.608770 0.742592 0.925445 11.00000 -1.20000 AFIX 0 C16 1 0.503256 0.738210 0.931231 11.00000 0.04319 0.03234 = 0.03421 0.00253 0.00341 -0.00737 AFIX 13 H16 2 0.495256 0.781850 0.871323 11.00000 -1.20000 AFIX 0 C17 1 0.491628 0.796553 1.029684 11.00000 0.05126 0.03295 = 0.04146 -0.00129 0.00528 -0.00923 AFIX 23 H1N 2 0.535040 0.810813 1.065673 11.00000 -1.20000 H1O 2 0.467781 0.859477 1.015463 11.00000 -1.20000 AFIX 0 C18 1 0.426888 0.649564 1.035941 11.00000 0.03746 0.03183 = 0.03209 0.00170 -0.00098 0.00300 C19 1 0.429689 0.611543 0.844640 11.00000 0.04118 0.03426 = 0.03031 0.00022 -0.00182 0.00334 C20 1 0.352410 0.488691 0.765733 11.00000 0.05336 0.03720 = 0.02689 -0.00885 -0.00372 -0.00504 C21 1 0.322741 0.558056 0.684031 11.00000 0.05891 0.05144 = 0.03367 0.00180 -0.00018 -0.00492 AFIX 137 H2A 2 0.291581 0.604753 0.714695 11.00000 -1.50000 H2B 2 0.298288 0.519115 0.632614 11.00000 -1.50000 H2C 2 0.359466 0.594456 0.652776 11.00000 -1.50000 AFIX 0 C22 1 0.295342 0.426187 0.812576 11.00000 0.06012 0.03934 = 0.03742 -0.00707 -0.00877 -0.00858 AFIX 137 H2D 2 0.313773 0.389455 0.870674 11.00000 -1.50000 H2E 2 0.277144 0.379761 0.762157 11.00000 -1.50000 H2F 2 0.259146 0.469956 0.834417 11.00000 -1.50000 AFIX 0 C23 1 0.408435 0.422048 0.727577 11.00000 0.07077 0.04019 = 0.04660 -0.01047 0.01048 -0.00064 AFIX 137 H2G 2 0.443694 0.462617 0.697823 11.00000 -1.50000 H2H 2 0.389566 0.376847 0.676513 11.00000 -1.50000 H2I 2 0.427997 0.383917 0.783911 11.00000 -1.50000 AFIX 0 C24 1 0.373701 0.571999 1.168756 11.00000 0.04119 0.03189 = 0.03836 -0.00242 0.00579 -0.00055 C25 1 0.315810 0.468239 1.295347 11.00000 0.08956 0.03864 = 0.04011 -0.00374 0.02382 -0.01476 C26 1 0.263157 0.536736 1.325930 11.00000 0.07699 0.19855 = 0.07972 0.06902 0.04802 0.07268 AFIX 137 H2J 2 0.282235 0.603229 1.332545 11.00000 -1.50000 H2K 2 0.245566 0.515757 1.390777 11.00000 -1.50000 H2L 2 0.226360 0.537158 1.274976 11.00000 -1.50000 AFIX 0 C27 1 0.288513 0.364978 1.281881 11.00000 0.69854 0.18606 = 0.12163 -0.09188 0.24510 -0.29658 AFIX 137 H2M 2 0.301913 0.324796 1.340452 11.00000 -1.50000 H2N 2 0.306829 0.335760 1.220900 11.00000 -1.50000 H2O 2 0.239067 0.367313 1.275546 11.00000 -1.50000 AFIX 0 C28 1 0.374132 0.468461 1.367828 11.00000 0.09902 0.34782 = 0.08706 0.13788 0.05085 0.11279 AFIX 137 H2P 2 0.387747 0.536658 1.382212 11.00000 -1.50000 H2Q 2 0.412005 0.432761 1.338786 11.00000 -1.50000 H2R 2 0.361214 0.436112 1.430420 11.00000 -1.50000 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 02SRC141 in P2(1)/c REM R1 = 0.0849 for 2675 Fo > 4sig(Fo) and 0.1774 for all 5259 data REM 411 parameters refined using 0 restraints END WGHT 0.1107 1.3985 REM Highest difference peak 0.601, deepest hole -0.501, 1-sigma level 0.069 Q1 1 0.3202 0.3560 1.3091 11.00000 0.05 0.60 Q2 1 0.0403 0.6535 0.2486 11.00000 0.05 0.40 Q3 1 0.2425 0.4115 1.2596 11.00000 0.05 0.40 Q4 1 0.3841 0.4994 1.3865 11.00000 0.05 0.38 Q5 1 0.4370 0.7454 1.1639 11.00000 0.05 0.37 Q6 1 0.2737 0.3331 1.2172 11.00000 0.05 0.28 Q7 1 0.3561 0.4133 1.3462 11.00000 0.05 0.28 Q8 1 0.4275 0.8025 0.8281 11.00000 0.05 0.24 Q9 1 0.2920 0.5711 1.3554 11.00000 0.05 0.24 Q10 1 0.2132 0.6799 0.5056 11.00000 0.05 0.23 Q11 1 0.4676 0.6812 1.1616 11.00000 0.05 0.23 Q12 1 0.4996 0.7241 1.1231 11.00000 0.05 0.22 Q13 1 0.6104 0.5656 0.8612 11.00000 0.05 0.22 Q14 1 -0.1255 0.5625 0.1822 11.00000 0.05 0.22 Q15 1 0.2264 0.1236 0.5323 11.00000 0.05 0.22 Q16 1 0.4500 0.8521 0.9912 11.00000 0.05 0.22 Q17 1 0.2306 0.4235 1.3797 11.00000 0.05 0.22 Q18 1 -0.0919 0.5870 0.2649 11.00000 0.05 0.21 Q19 1 0.5868 0.7856 0.8568 11.00000 0.05 0.21 Q20 1 0.2746 0.8680 0.4484 11.00000 0.05 0.21