TITL 04mbh0601 in P-1 CELL 0.71073 7.3930 8.2154 23.3228 90.866 98.162 99.937 ZERR 4.00 0.0010 0.0040 0.0158 0.032 0.023 0.026 LATT 1 SFAC C H O N UNIT 44 92 28 4 MERG 2 OMIT -3.00 55.00 OMIT 0 -1 3 OMIT 0 1 3 SHEL 7 0.77 DFIX 0.84 0.02 O2W H21W O2W H22W DANG 1.35 0.02 H21W H22W HTAB O3 O1W HTAB O33 O2W EQIV_$1 x+1, y, z HTAB O1B O4B_$1 HTAB N21 O4A_$1 EQIV_$3 -x, -y+1, -z+1 HTAB N21 O1A_$3 HTAB N21 O2_$3 EQIV_$4 x-1, y, z HTAB O31A O34B_$4 HTAB N41 O34B_$4 HTAB N41 O33_$4 EQIV_$5 -x+2, -y, -z HTAB O32 O34A_$5 EQIV_$6 -x+1, -y+1, -z HTAB N41 O32_$6 HTAB N41 O31B_$6 HTAB N41 O2W_$6 HTAB O2W O31B_$6 EQIV_$8 -x+2, -y+1, -z HTAB O2W O32_$8 FMAP 2 PLAN 10 SIZE 0.06 0.20 0.20 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.057500 0.896300 EXTI 0.013065 FVAR 0.82474 MOLE 1 C1 1 -0.058861 0.660743 0.455817 11.00000 0.01997 0.02308 = 0.03114 0.00647 0.00609 0.00636 C2 1 -0.267272 0.611044 0.452075 11.00000 0.01883 0.03711 = 0.02742 0.00912 0.00710 0.00624 AFIX 13 H2 2 -0.300153 0.487607 0.449491 11.00000 -1.20000 AFIX 0 C3 1 -0.366526 0.680039 0.398331 11.00000 0.01734 0.02304 = 0.02104 -0.00131 0.00298 0.00073 AFIX 13 H3 2 -0.328171 0.630947 0.363449 11.00000 -1.20000 AFIX 0 C4 1 -0.574080 0.622416 0.396088 11.00000 0.01629 0.02869 = 0.02558 0.00354 0.00197 0.00236 O1A 3 0.038709 0.727384 0.499829 11.00000 0.02452 0.04140 = 0.02787 -0.00307 0.00222 0.00350 O1B 3 0.001447 0.624750 0.409089 11.00000 0.01322 0.03710 = 0.03659 -0.00683 0.00633 0.00146 AFIX 147 H1 2 0.115390 0.663274 0.411955 11.00000 -1.50000 AFIX 0 O2 3 -0.328955 0.670545 0.502200 11.00000 0.02957 0.13229 = 0.02481 0.01944 0.01062 0.02670 AFIX 87 H2A 2 -0.368333 0.590224 0.521625 11.00000 -1.50000 AFIX 0 O3 3 -0.313439 0.852823 0.397898 11.00000 0.02061 0.02300 = 0.04626 0.00443 0.00524 0.00188 AFIX 147 H3O 2 -0.383156 0.898490 0.415877 11.00000 -1.50000 AFIX 0 O4A 3 -0.635460 0.473817 0.387712 11.00000 0.01928 0.02632 = 0.13107 -0.01471 0.00695 -0.00198 O4B 3 -0.669087 0.731713 0.404952 11.00000 0.01881 0.02686 = 0.04019 0.00079 0.00615 0.00553 MOLE 2 C22 1 0.121305 0.077300 0.383244 11.00000 0.03317 0.03836 = 0.03010 0.00524 0.00007 0.00820 AFIX 23 H22A 2 0.063647 -0.003886 0.409191 11.00000 -1.20000 H22B 2 0.256258 0.101784 0.397402 11.00000 -1.20000 AFIX 0 C23 1 0.092339 -0.001758 0.323058 11.00000 0.04261 0.03044 = 0.03999 0.00407 0.00167 0.00540 AFIX 23 H23A 2 -0.042535 -0.023021 0.308712 11.00000 -1.20000 H23B 2 0.132865 -0.110441 0.326032 11.00000 -1.20000 AFIX 0 C24 1 0.190239 0.093822 0.278025 11.00000 0.05829 0.03333 = 0.03880 -0.00626 0.01548 0.00356 AFIX 23 H24A 2 0.173429 0.020823 0.242809 11.00000 -1.20000 H24B 2 0.324738 0.117304 0.292897 11.00000 -1.20000 AFIX 0 C25 1 0.130633 0.257657 0.259812 11.00000 0.06545 0.03023 = 0.02912 -0.00186 0.01895 -0.00242 AFIX 23 H25B 2 0.191081 0.344264 0.289748 11.00000 -1.20000 H25A 2 0.178575 0.288866 0.223237 11.00000 -1.20000 AFIX 0 C26 1 -0.077119 0.258528 0.250855 11.00000 0.06078 0.02589 = 0.02547 0.00055 -0.00165 0.00032 AFIX 23 H26A 2 -0.107249 0.323459 0.216482 11.00000 -1.20000 H26B 2 -0.143287 0.143525 0.242070 11.00000 -1.20000 AFIX 0 C27 1 -0.151381 0.328753 0.301682 11.00000 0.04072 0.03279 = 0.03106 0.00060 -0.00633 0.00256 AFIX 23 H27B 2 -0.079580 0.441361 0.311568 11.00000 -1.20000 H27A 2 -0.281550 0.340565 0.288385 11.00000 -1.20000 AFIX 0 C28 1 -0.147880 0.233419 0.356928 11.00000 0.02523 0.04470 = 0.03439 0.00422 0.00295 0.00424 AFIX 23 H28A 2 -0.219592 0.282373 0.383309 11.00000 -1.20000 H28B 2 -0.210315 0.117711 0.347253 11.00000 -1.20000 AFIX 0 N21 4 0.044575 0.232950 0.388163 11.00000 0.02715 0.04150 = 0.01947 0.00014 0.00322 0.00342 AFIX 23 H21A 2 0.124099 0.317452 0.374592 11.00000 -1.20000 H21B 2 0.045051 0.256856 0.426855 11.00000 -1.20000 AFIX 0 MOLE 3 C31 1 0.560097 0.189748 0.040428 11.00000 0.01575 0.01494 = 0.02643 -0.00296 0.00043 0.00066 C32 1 0.746906 0.139940 0.038506 11.00000 0.01565 0.01787 = 0.02071 -0.00077 0.00299 0.00356 AFIX 13 H32 2 0.729885 0.016505 0.035747 11.00000 -1.20000 AFIX 0 C33 1 0.878472 0.202351 0.093901 11.00000 0.01846 0.01390 = 0.01818 0.00054 0.00348 0.00286 AFIX 13 H33 2 0.823312 0.147838 0.127011 11.00000 -1.20000 AFIX 0 C34 1 1.060838 0.141404 0.091079 11.00000 0.01724 0.01936 = 0.01705 0.00330 0.00288 0.00485 O31A 3 0.486542 0.130127 0.084552 11.00000 0.01660 0.02769 = 0.03793 0.00925 0.00947 0.00884 AFIX 147 H31 2 0.392758 0.172500 0.087868 11.00000 -1.50000 AFIX 0 O31B 3 0.491094 0.275636 0.004038 11.00000 0.01880 0.02473 = 0.02860 0.00048 -0.00068 0.00769 O32 3 0.823813 0.204613 -0.010642 11.00000 0.02051 0.01929 = 0.02021 -0.00110 0.00394 0.00537 AFIX 147 H32O 2 0.843845 0.126627 -0.031185 11.00000 -1.50000 AFIX 0 O33 3 0.901180 0.374692 0.104441 11.00000 0.02627 0.01865 = 0.02348 -0.00140 -0.00080 0.00647 AFIX 147 H33O 2 0.877695 0.420687 0.072997 11.00000 -1.50000 AFIX 0 O34A 3 1.049974 -0.007797 0.078989 11.00000 0.02038 0.01871 = 0.03257 -0.00068 0.00518 0.00656 O34B 3 1.210481 0.245809 0.101537 11.00000 0.01568 0.02242 = 0.03280 -0.00046 0.00385 0.00264 MOLE 4 C42 1 0.242118 0.710124 0.137332 11.00000 0.02242 0.02069 = 0.02573 0.00022 0.00228 0.00611 AFIX 23 H42A 2 0.117023 0.720228 0.117645 11.00000 -1.20000 H42B 2 0.321812 0.820320 0.137928 11.00000 -1.20000 AFIX 0 C43 1 0.226997 0.664367 0.199127 11.00000 0.02784 0.02580 = 0.02640 0.00027 0.00732 0.00327 AFIX 23 H43A 2 0.158484 0.549417 0.198222 11.00000 -1.20000 H43B 2 0.149565 0.736349 0.214769 11.00000 -1.20000 AFIX 0 C44 1 0.406290 0.675140 0.242328 11.00000 0.03662 0.04523 = 0.02204 0.00171 0.00400 -0.00041 AFIX 23 H44A 2 0.375077 0.684671 0.281999 11.00000 -1.20000 H44B 2 0.453020 0.569973 0.239068 11.00000 -1.20000 AFIX 0 C45 1 0.563393 0.817477 0.235219 11.00000 0.03449 0.04119 = 0.02521 -0.01060 0.00164 -0.00195 AFIX 23 H45A 2 0.625715 0.860619 0.274218 11.00000 -1.20000 H45B 2 0.508684 0.907766 0.215827 11.00000 -1.20000 AFIX 0 C46 1 0.710149 0.772555 0.200531 11.00000 0.02504 0.03340 = 0.03249 -0.00490 -0.00103 -0.00206 AFIX 23 H46A 2 0.815119 0.866809 0.204785 11.00000 -1.20000 H46B 2 0.757720 0.677206 0.218724 11.00000 -1.20000 AFIX 0 C47 1 0.652033 0.729192 0.135807 11.00000 0.02362 0.02628 = 0.02862 -0.00349 0.00430 0.00050 AFIX 23 H47A 2 0.596512 0.820779 0.117692 11.00000 -1.20000 H47B 2 0.764891 0.722266 0.118236 11.00000 -1.20000 AFIX 0 C48 1 0.514422 0.568335 0.120831 11.00000 0.02189 0.02482 = 0.02920 -0.00342 0.00111 0.00781 AFIX 23 H48A 2 0.554591 0.507534 0.089314 11.00000 -1.20000 H48B 2 0.517472 0.498898 0.155160 11.00000 -1.20000 AFIX 0 N41 4 0.318483 0.592514 0.102156 11.00000 0.02185 0.01907 = 0.02199 -0.00066 0.00014 0.00264 AFIX 23 H41A 2 0.310115 0.627452 0.064732 11.00000 -1.20000 H41B 2 0.242602 0.490928 0.101315 11.00000 -1.20000 AFIX 0 MOLE 5 O1W 3 -0.413364 1.119812 0.466069 11.00000 0.06193 0.05699 = 0.05437 0.00606 -0.01201 -0.02544 MOLE 6 O2W 3 0.835167 0.578682 0.016252 11.00000 0.01903 0.02227 = 0.03316 0.00352 0.00388 0.00497 H21W 2 0.745316 0.627709 0.012662 11.00000 0.05708 H22W 2 0.931941 0.642934 0.011025 11.00000 0.05674 HKLF 4 REM 04mbh0601 in P-1 REM R1 = 0.0588 for 3715 Fo > 4sig(Fo) and 0.1192 for all 6189 data REM 358 parameters refined using 3 restraints END WGHT 0.0575 0.8945 REM Highest difference peak 0.688, deepest hole -0.455, 1-sigma level 0.063 Q1 1 -0.3694 0.5592 0.4950 11.00000 0.05 0.69 Q2 1 -0.4689 1.1916 0.4748 11.00000 0.05 0.57 Q3 1 -0.3004 1.1516 0.4816 11.00000 0.05 0.51 Q4 1 -0.3999 1.1029 0.4483 11.00000 0.05 0.44 Q5 1 0.2555 0.0879 0.3435 11.00000 0.05 0.31 Q6 1 0.9785 0.1836 0.0918 11.00000 0.05 0.28 Q7 1 -0.6509 0.4741 0.4066 11.00000 0.05 0.28 Q8 1 -0.6521 0.4890 0.3618 11.00000 0.05 0.27 Q9 1 0.3432 0.2352 0.0885 11.00000 0.05 0.24 Q10 1 0.3050 0.8229 0.1202 11.00000 0.05 0.23