TITL s92 in P2(1)2(1)2(1) CELL 0.71073 9.7279 10.2527 20.2703 90.000 90.000 90.000 ZERR 4.00 0.0002 0.0002 0.0004 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O P UNIT 88 112 4 8 4 MERG 2 ACTA SHEL 7 0.84 FMAP 2 PLAN 10 SIZE 0.12 0.18 0.18 BOND $H L.S. 10 TEMP -153.00 WGHT 0.039600 0.099600 EXTI 0.009324 FVAR 0.33047 P1 5 0.477107 0.890275 0.941224 11.00000 0.02176 0.02487 = 0.02237 -0.00076 -0.00152 -0.00274 O2 4 0.000486 0.574937 0.825119 11.00000 0.02062 0.02116 = 0.03622 -0.00483 -0.00656 -0.00021 O1 4 0.030412 0.775163 0.873368 11.00000 0.02696 0.02053 = 0.03593 -0.00255 -0.00223 0.00216 N1 3 0.190229 0.613632 0.881117 11.00000 0.02006 0.02122 = 0.02704 -0.00274 -0.00050 -0.00014 C5 1 0.366936 0.788219 0.887560 11.00000 0.02072 0.02405 = 0.02148 -0.00304 0.00045 0.00233 C12 1 0.485063 1.089210 0.842507 11.00000 0.02664 0.03269 = 0.02233 -0.00031 -0.00085 -0.00432 C17 1 0.355697 1.007649 0.975857 11.00000 0.03296 0.02227 = 0.02114 0.00053 0.00632 -0.00517 C6 1 0.069431 0.664616 0.861148 11.00000 0.02101 0.02153 = 0.02477 0.00108 0.00097 -0.00229 C1 1 0.282863 0.686378 0.925729 11.00000 0.02201 0.02391 = 0.02389 -0.00042 0.00019 -0.00306 C7 1 -0.137651 0.603508 0.798838 11.00000 0.01967 0.02318 = 0.03916 -0.00068 -0.00680 0.00031 C11 1 0.556743 0.994297 0.877925 11.00000 0.02423 0.02350 = 0.02248 -0.00676 0.00261 -0.00591 C16 1 0.696774 0.979664 0.865307 11.00000 0.03044 0.02211 = 0.03475 -0.00809 0.00388 -0.00026 C2 1 0.370797 0.576905 0.954340 11.00000 0.03137 0.02606 = 0.03311 0.00256 -0.00727 -0.00391 C18 1 0.217559 1.020296 0.958584 11.00000 0.02919 0.02578 = 0.03226 -0.00102 0.00759 -0.00288 C15 1 0.761182 1.055151 0.817856 11.00000 0.03071 0.03309 = 0.03874 -0.01194 0.01310 -0.01008 C9 1 -0.237065 0.628151 0.855328 11.00000 0.02249 0.02689 = 0.04728 0.00383 0.00001 0.00007 C13 1 0.550573 1.165074 0.795713 11.00000 0.04710 0.03322 = 0.02559 0.00078 -0.00291 -0.00757 C3 1 0.379478 0.477300 0.898048 11.00000 0.02915 0.02268 = 0.03857 -0.00163 -0.00714 0.00279 C4 1 0.237453 0.480113 0.867490 11.00000 0.02308 0.02033 = 0.02965 0.00099 0.00149 0.00079 C10 1 -0.173539 0.477021 0.764210 11.00000 0.02964 0.02659 = 0.05062 -0.00240 -0.01488 0.00035 C22 1 0.409037 1.092789 1.023003 11.00000 0.04027 0.03470 = 0.02428 -0.00434 0.00586 -0.00555 C8 1 -0.130274 0.715526 0.750743 11.00000 0.02789 0.02818 = 0.04336 0.00262 -0.00701 -0.00088 C19 1 0.137943 1.116481 0.987291 11.00000 0.03216 0.03187 = 0.05389 0.00311 0.01571 0.00283 C20 1 0.193266 1.201406 1.033156 11.00000 0.06366 0.02322 = 0.04623 -0.00641 0.03217 -0.00171 C14 1 0.689246 1.146786 0.783318 11.00000 0.04748 0.03033 = 0.02445 -0.00726 0.01225 -0.01687 C21 1 0.329070 1.189003 1.051232 11.00000 0.05895 0.03800 = 0.03020 -0.00711 0.01306 -0.01141 H5B 2 0.304959 0.843859 0.861722 11.00000 0.02658 H16 2 0.739563 0.917066 0.890215 11.00000 0.03376 H8B 2 -0.216603 0.722758 0.729282 11.00000 0.03899 H1 2 0.223833 0.730869 0.959134 11.00000 0.02982 H5A 2 0.434296 0.741887 0.859107 11.00000 0.02878 H2B 2 0.457606 0.607050 0.970291 11.00000 0.03853 H10A 2 -0.164631 0.403853 0.794939 11.00000 0.03320 H3B 2 0.451735 0.508238 0.865365 11.00000 0.04589 H4A 2 0.175929 0.418819 0.891523 11.00000 0.01074 H9C 2 -0.331571 0.650371 0.836012 11.00000 0.05048 H12 2 0.386240 1.098803 0.852157 11.00000 0.04384 H22 2 0.502197 1.081197 1.034854 11.00000 0.02936 H14 2 0.728928 1.199846 0.750037 11.00000 0.03525 H8C 2 -0.107090 0.798140 0.772400 11.00000 0.03572 H18 2 0.175812 0.965142 0.928283 11.00000 0.03238 H15 2 0.857404 1.038513 0.810355 11.00000 0.02554 H2A 2 0.325681 0.536305 0.990376 11.00000 0.04312 H8A 2 -0.062989 0.701276 0.716340 11.00000 0.03890 H3A 2 0.403023 0.385425 0.912802 11.00000 0.02595 H10B 2 -0.109050 0.458994 0.725633 11.00000 0.05175 H9B 2 -0.248527 0.548800 0.880746 11.00000 0.04876 H10C 2 -0.267931 0.484309 0.747271 11.00000 0.03580 H19 2 0.049529 1.125398 0.974787 11.00000 0.02851 H20 2 0.133498 1.264885 1.052618 11.00000 0.05004 H13 2 0.506413 1.231936 0.775653 11.00000 0.04182 H9A 2 -0.207972 0.706474 0.882849 11.00000 0.03952 H21 2 0.366081 1.252000 1.086644 11.00000 0.07103 H4B 2 0.241128 0.463629 0.818970 11.00000 0.02577 HKLF 4 REM s92 in P2(1)2(1)2(1) REM R1 = 0.0375 for 3048 Fo > 4sig(Fo) and 0.0497 for all 3537 data REM 348 parameters refined using 0 restraints END WGHT 0.0350 0.1652 REM Highest difference peak 0.235, deepest hole -0.192, 1-sigma level 0.039 Q1 1 0.5848 0.8886 0.9409 11.00000 0.05 0.19 Q2 1 -0.1259 0.3989 0.7642 11.00000 0.05 0.14 Q3 1 0.5378 0.9613 0.8993 11.00000 0.05 0.14 Q4 1 0.4365 1.2808 1.0262 11.00000 0.05 0.14 Q5 1 0.6238 0.9230 0.8645 11.00000 0.05 0.14 Q6 1 0.3781 0.9483 0.9660 11.00000 0.05 0.14 Q7 1 -0.3418 0.5675 0.9484 11.00000 0.05 0.13 Q8 1 0.4834 0.6199 0.9590 11.00000 0.05 0.13 Q9 1 0.5329 0.4166 0.8525 11.00000 0.05 0.13 Q10 1 0.7795 0.8385 0.9414 11.00000 0.05 0.13