TITL 02esp402 in P2(1)/c CELL 0.71073 6.1644 10.8967 24.7631 90.000 93.383 90.000 ZERR 4.00 0.0001 0.0003 0.0007 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 80 76 4 8 4 MERG 2 ACTA SHEL 7 0.84 FMAP 2 PLAN 20 SIZE 0.10 0.20 0.30 BOND L.S. 4 TEMP -153.00 WGHT 0.037200 0.576000 FVAR 0.33894 MOLE 1 C1 1 0.728862 0.893713 0.664110 11.00000 0.01996 0.02496 = 0.02155 0.00028 0.00172 0.00324 AFIX 43 H1 2 0.592073 0.925294 0.673198 11.00000 -1.20000 AFIX 0 C2 1 0.797696 0.907993 0.611956 11.00000 0.03250 0.02921 = 0.01750 0.00362 -0.00323 0.00037 AFIX 43 H2 2 0.709181 0.950836 0.585506 11.00000 -1.20000 AFIX 0 C3 1 0.995262 0.859704 0.598671 11.00000 0.03367 0.02496 = 0.01555 -0.00374 0.00547 -0.00726 AFIX 43 H3 2 1.040292 0.867234 0.562787 11.00000 -1.20000 AFIX 0 C4 1 1.127352 0.800445 0.637598 11.00000 0.02372 0.02292 = 0.02564 -0.00411 0.00829 -0.00072 AFIX 43 H4 2 1.263747 0.768329 0.628502 11.00000 -1.20000 AFIX 0 C5 1 1.060791 0.787864 0.689940 11.00000 0.02197 0.01871 = 0.02129 0.00022 0.00037 0.00199 AFIX 43 H5 2 1.152249 0.748295 0.716819 11.00000 -1.20000 AFIX 0 C6 1 0.860907 0.833201 0.702686 11.00000 0.02090 0.01359 = 0.01405 -0.00226 0.00223 -0.00387 C7 1 0.798244 0.901592 0.795663 11.00000 0.01128 0.01872 = 0.01711 -0.00065 -0.00037 0.00181 C8 1 0.719371 0.841592 0.847997 11.00000 0.01503 0.01659 = 0.01539 -0.00223 -0.00066 -0.00175 C9 1 0.664891 0.935869 0.889619 11.00000 0.02158 0.01511 = 0.01274 0.00131 0.00289 0.00025 C10 1 0.456865 0.984645 0.891192 11.00000 0.02132 0.01921 = 0.01894 0.00276 0.00271 -0.00078 AFIX 43 H10 2 0.342257 0.952106 0.868163 11.00000 -1.20000 AFIX 0 C11 1 0.414850 1.080645 0.926159 11.00000 0.02631 0.02102 = 0.02464 0.00203 0.00943 0.00500 AFIX 43 H11 2 0.272508 1.113917 0.926559 11.00000 -1.20000 AFIX 0 C12 1 0.580128 1.127708 0.960348 11.00000 0.03872 0.01727 = 0.01728 -0.00077 0.01038 -0.00009 AFIX 43 H12 2 0.551416 1.192985 0.984335 11.00000 -1.20000 AFIX 0 C13 1 0.787279 1.079265 0.959430 11.00000 0.03108 0.02098 = 0.01477 -0.00139 -0.00009 -0.00130 AFIX 43 H13 2 0.900697 1.111115 0.983027 11.00000 -1.20000 AFIX 0 C14 1 0.830399 0.984390 0.924233 11.00000 0.02104 0.02000 = 0.01882 -0.00047 0.00063 0.00157 AFIX 43 H14 2 0.973481 0.952215 0.923675 11.00000 -1.20000 AFIX 0 C15 1 0.906432 0.747277 0.863452 11.00000 0.01686 0.01842 = 0.01714 -0.00194 0.00059 0.00011 AFIX 13 H15 2 1.048216 0.790445 0.860192 11.00000 -1.20000 AFIX 0 C16 1 0.906340 0.692993 0.920378 11.00000 0.03479 0.01672 = 0.01781 -0.00500 -0.00186 0.00825 C17 1 0.703577 0.634678 0.939451 11.00000 0.04388 0.03494 = 0.01984 0.00745 0.00733 0.00471 AFIX 137 H17A 2 0.730792 0.605495 0.976668 11.00000 -1.50000 H17B 2 0.661851 0.565265 0.915910 11.00000 -1.50000 H17C 2 0.585873 0.695249 0.938212 11.00000 -1.50000 AFIX 0 C18 1 0.885538 0.647894 0.818183 11.00000 0.02098 0.01740 = 0.01804 -0.00164 0.00152 0.00143 AFIX 23 H18A 2 1.025621 0.637155 0.801157 11.00000 -1.20000 H18B 2 0.841790 0.568117 0.833280 11.00000 -1.20000 AFIX 0 C19 1 0.710271 0.695260 0.776656 11.00000 0.01716 0.01728 = 0.01737 -0.00116 0.00157 -0.00108 C20 1 0.638827 0.606223 0.732587 11.00000 0.02333 0.02115 = 0.01900 -0.00449 0.00167 -0.00366 AFIX 137 H20A 2 0.763291 0.584731 0.711609 11.00000 -1.50000 H20B 2 0.525476 0.644152 0.708691 11.00000 -1.50000 H20C 2 0.581238 0.531864 0.748792 11.00000 -1.50000 AFIX 0 N1 3 0.785689 0.814909 0.756152 11.00000 0.02037 0.01478 = 0.01452 -0.00087 0.00204 -0.00154 O1 4 0.867722 1.005435 0.792106 11.00000 0.02565 0.01688 = 0.02242 -0.00145 0.00536 -0.00333 O2 4 1.073950 0.694811 0.948920 11.00000 0.04493 0.03242 = 0.02641 -0.00141 -0.01648 0.00319 S1 5 0.494000 0.745098 0.820174 11.00000 0.01577 0.02284 = 0.01805 -0.00416 0.00194 -0.00323 HKLF 4 REM 02esp402 in P2(1)/c REM R1 = 0.0352 for 2320 Fo > 4sig(Fo) and 0.0506 for all 2901 data REM 219 parameters refined using 0 restraints END WGHT 0.0349 0.6091 REM Highest difference peak 0.273, deepest hole -0.252, 1-sigma level 0.046 Q1 1 0.6853 0.8850 0.8701 11.00000 0.05 0.27 Q2 1 0.5744 0.9814 0.8790 11.00000 0.05 0.23 Q3 1 0.8048 0.7964 0.8574 11.00000 0.05 0.22 Q4 1 0.6140 0.8005 0.8393 11.00000 0.05 0.22 Q5 1 0.7425 0.8702 0.8217 11.00000 0.05 0.20 Q6 1 0.9296 0.7795 0.6850 11.00000 0.05 0.19 Q7 1 0.9247 0.9104 0.6119 11.00000 0.05 0.18 Q8 1 0.7370 0.9754 0.8999 11.00000 0.05 0.18 Q9 1 0.5881 0.7032 0.7892 11.00000 0.05 0.18 Q10 1 0.3998 0.8117 0.7950 11.00000 0.05 0.17 Q11 1 0.4709 0.6823 0.8552 11.00000 0.05 0.17 Q12 1 0.8770 0.6930 0.8441 11.00000 0.05 0.16 Q13 1 1.0090 0.7769 0.8673 11.00000 0.05 0.16 Q14 1 0.7402 0.7599 0.7616 11.00000 0.05 0.16 Q15 1 0.5772 0.9133 0.9000 11.00000 0.05 0.16 Q16 1 0.6660 0.6513 0.7582 11.00000 0.05 0.16 Q17 1 0.3088 0.6189 0.7153 11.00000 0.05 0.16 Q18 1 0.8841 0.7255 0.8900 11.00000 0.05 0.15 Q19 1 0.5065 0.8593 0.8107 11.00000 0.05 0.15 Q20 1 0.8077 0.6755 0.7965 11.00000 0.05 0.15