TITL 04mbh0608 in P-1 CELL 0.71073 6.1179 8.6720 15.1817 90.918 91.411 99.792 ZERR 2.00 0.0014 0.0024 0.0075 0.033 0.027 0.023 LATT 1 SFAC C H O N UNIT 20 56 18 4 MERG 2 OMIT -3.00 55.00 DFIX 0.84 0.02 O1W H1W O1W H2W O2W H21W O2W H22W O3W H31W O3W H32W DANG 1.35 0.02 H1W H2W H21W H22W H31W H32W SHEL 7 0.77 HTAB O2 O1A HTAB O3 O4A HTAB N25 O4B HTAB N25 O4A HTAB O1W O1B HTAB O1W O2W HTAB O2W O4B EQIV_$1 -x+1, -y, -z+1 HTAB O2 O1A_$1 EQIV_$2 x-1, y, z HTAB O3 O1B_$2 EQIV_$3 x-1, y+1, z HTAB N22 O1B_$3 HTAB N22 O1A_$3 HTAB O3W O1W_$3 EQIV_$4 -x, -y+1, -z+2 HTAB O2W O3W_$4 EQIV_$5 -x+1, -y+1, -z+2 HTAB O3W O1W_$5 FMAP 2 PLAN 10 SIZE 0.10 0.20 0.70 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.047900 0.381300 FVAR 1.11627 MOLE 1 C1 1 0.647531 0.019114 0.654165 11.00000 0.01576 0.01665 = 0.05229 0.00835 0.01529 0.00512 C2 1 0.568411 0.176225 0.661383 11.00000 0.01453 0.01515 = 0.02545 0.00282 0.00185 0.00349 AFIX 13 H2 2 0.693013 0.255453 0.686714 11.00000 -1.20000 AFIX 0 C3 1 0.374538 0.162916 0.723690 11.00000 0.01499 0.01364 = 0.02371 0.00225 0.00035 0.00197 AFIX 13 H3 2 0.427724 0.134834 0.783166 11.00000 -1.20000 AFIX 0 C4 1 0.289054 0.317593 0.732684 11.00000 0.01588 0.01554 = 0.01805 0.00181 0.00252 0.00309 O1A 3 0.618312 -0.053691 0.582394 11.00000 0.05915 0.02244 = 0.05761 -0.00616 0.02779 0.01339 O1B 3 0.740434 -0.028136 0.721030 11.00000 0.02173 0.02388 = 0.06975 0.01827 0.00434 0.00967 O2 3 0.506672 0.227127 0.577852 11.00000 0.03065 0.01730 = 0.02437 0.00096 0.00464 0.00657 AFIX 147 H2O 2 0.487434 0.151191 0.541824 11.00000 -1.50000 AFIX 0 O3 3 0.205188 0.041554 0.693370 11.00000 0.01410 0.01411 = 0.04248 -0.00285 0.00204 0.00134 AFIX 147 H3O 2 0.081280 0.069367 0.699241 11.00000 -1.50000 AFIX 0 O4A 3 0.095699 0.322234 0.710513 11.00000 0.01740 0.01898 = 0.03952 -0.00217 -0.00293 0.00619 O4B 3 0.427121 0.432861 0.766155 11.00000 0.01947 0.01534 = 0.02254 -0.00049 -0.00040 0.00192 MOLE 2 C21 1 0.014382 0.784393 0.523022 11.00000 0.02474 0.03117 = 0.02808 0.01330 0.00210 0.00530 AFIX 137 H21A 2 0.087095 0.702866 0.497008 11.00000 -1.50000 H21B 2 0.124658 0.878818 0.535080 11.00000 -1.50000 H21C 2 -0.100229 0.808734 0.481823 11.00000 -1.50000 AFIX 0 C23 1 0.083490 0.685858 0.668575 11.00000 0.01709 0.01680 = 0.02089 0.00199 0.00201 0.00645 AFIX 23 H23A 2 0.213221 0.771500 0.671208 11.00000 -1.20000 H23B 2 0.133544 0.590042 0.646408 11.00000 -1.20000 AFIX 0 C24 1 -0.005707 0.658221 0.759961 11.00000 0.01898 0.01954 = 0.02247 0.00073 0.00439 0.00590 AFIX 23 H24A 2 -0.069320 0.749963 0.779970 11.00000 -1.20000 H24B 2 -0.125344 0.565596 0.758628 11.00000 -1.20000 AFIX 0 C26 1 0.079599 0.550484 0.901796 11.00000 0.02868 0.03196 = 0.01976 0.00577 0.00687 0.00037 AFIX 137 H26A 2 0.199486 0.539207 0.943952 11.00000 -1.50000 H26B 2 -0.001496 0.446704 0.884332 11.00000 -1.50000 H26C 2 -0.022130 0.611601 0.929292 11.00000 -1.50000 AFIX 0 C27 1 -0.276791 0.596220 0.590385 11.00000 0.02370 0.02601 = 0.03438 0.00930 -0.00567 -0.00418 AFIX 137 H27A 2 -0.219246 0.503908 0.569305 11.00000 -1.50000 H27B 2 -0.379521 0.626161 0.545818 11.00000 -1.50000 H27C 2 -0.355128 0.571820 0.645301 11.00000 -1.50000 AFIX 0 C28 1 0.327220 0.779086 0.848696 11.00000 0.03208 0.02006 = 0.02802 -0.00281 -0.00080 -0.00300 AFIX 137 H28A 2 0.392448 0.829621 0.795936 11.00000 -1.50000 H28B 2 0.445566 0.754634 0.888010 11.00000 -1.50000 H28C 2 0.244052 0.849861 0.879315 11.00000 -1.50000 AFIX 0 N22 4 -0.089317 0.727914 0.606670 11.00000 0.01791 0.01425 = 0.02580 0.00555 0.00256 0.00481 AFIX 13 H22 2 -0.146293 0.810170 0.632369 11.00000 0.03718 AFIX 0 N25 4 0.175024 0.632269 0.822668 11.00000 0.01979 0.01590 = 0.01800 0.00036 0.00319 0.00170 AFIX 13 H25 2 0.258500 0.566935 0.794593 11.00000 0.03204 AFIX 0 MOLE 3 O1W 3 0.820400 0.083763 0.891582 11.00000 0.03084 0.04414 = 0.04643 0.01948 -0.00798 0.00748 H1W 2 0.785189 0.054303 0.837190 11.00000 0.09628 H2W 2 0.742698 0.153770 0.901174 11.00000 0.07655 MOLE 4 O2W 3 0.588224 0.323117 0.924463 11.00000 0.02837 0.04217 = 0.02867 0.00927 -0.00698 -0.00223 H21W 2 0.465105 0.280011 0.944941 11.00000 0.06701 H22W 2 0.551213 0.362661 0.876216 11.00000 0.05150 MOLE 5 O3W 3 -0.205724 0.829648 1.004074 11.00000 0.03166 0.03714 = 0.04692 0.01626 -0.00728 -0.00191 H31W 2 -0.202663 0.910316 0.972305 11.00000 0.06428 H32W 2 -0.094906 0.856225 1.040637 11.00000 0.06275 HKLF 4 REM 04mbh0608 in P-1 REM R1 = 0.0436 for 2759 Fo > 4sig(Fo) and 0.0635 for all 3575 data REM 222 parameters refined using 9 restraints END WGHT 0.0479 0.3813 REM Highest difference peak 0.262, deepest hole -0.375, 1-sigma level 0.050 Q1 1 0.7670 0.0266 0.7595 11.00000 0.05 0.26 Q2 1 0.4754 0.1762 0.6956 11.00000 0.05 0.26 Q3 1 0.3486 0.2457 0.7245 11.00000 0.05 0.23 Q4 1 0.7274 -0.0255 0.6974 11.00000 0.05 0.21 Q5 1 0.0370 0.6629 0.7152 11.00000 0.05 0.20 Q6 1 0.6091 -0.0721 0.5597 11.00000 0.05 0.19 Q7 1 0.5810 0.0800 0.6595 11.00000 0.05 0.18 Q8 1 0.7788 -0.0672 0.7121 11.00000 0.05 0.18 Q9 1 0.6786 -0.0322 0.6146 11.00000 0.05 0.18 Q10 1 -0.0613 0.8063 0.8854 11.00000 0.05 0.17