TITL 2007may0016 in P-1 CELL 0.71073 10.0846 10.4718 10.9149 106.718 111.473 95.603 ZERR 6.00 0.0003 0.0003 0.0003 0.001 0.002 0.002 LATT 1 SFAC C H N O S UNIT 36 42 6 6 6 MERG 2 OMIT -3.00 55.00 DFIX 0.88 0.02 N1 H1N N1 H2N N2 H3N N2 H4N N3 H5N N3 H6N EQIV $1 -x, -y , -z EQIV $2 x - 1, y , z - 1 EQIV $3 x, y + 1, z EQIV $4 -x + 1, -y + 2 , -z +1 EQIV $5 x, y , z + 1 EQIV $6 -x + 1, -y + 1, -z + 2 HTAB N1 O1_$1 HTAB N1 O3_$2 HTAB N2 O1_$3 HTAB N2 O2_$4 HTAB N3 O1_$5 HTAB N3 O2_$6 FMAP 2 PLAN 5 SIZE 0.02 0.06 0.06 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.098300 1.484600 FVAR 0.67609 MOLE 1 C1 1 0.153705 0.253491 0.344534 11.00000 0.02548 0.01620 = 0.02582 0.00609 0.00939 0.00454 C2 1 0.299335 0.300993 0.427642 11.00000 0.02412 0.01849 = 0.02825 0.00564 0.01031 0.00556 AFIX 43 H2 2 0.372758 0.272492 0.398225 11.00000 -1.20000 AFIX 0 C3 1 0.331552 0.396947 0.562208 11.00000 0.02575 0.01599 = 0.02632 0.00671 0.00489 0.00302 C4 1 0.206578 0.418288 0.577448 11.00000 0.03075 0.02147 = 0.02646 0.00040 0.00903 0.00247 AFIX 43 H4 2 0.205796 0.479360 0.660436 11.00000 -1.20000 AFIX 0 C5 1 0.088853 0.152176 0.199400 11.00000 0.02588 0.01559 = 0.02531 0.00752 0.00840 0.00348 C6 1 0.484320 0.466254 0.673738 11.00000 0.03043 0.01894 = 0.03090 -0.00181 0.00505 -0.00218 AFIX 137 H6A 2 0.517508 0.551973 0.663154 11.00000 -1.50000 H6B 2 0.550750 0.405703 0.663480 11.00000 -1.50000 H6C 2 0.483801 0.486045 0.766927 11.00000 -1.50000 AFIX 0 N1 3 -0.053894 0.129487 0.124000 11.00000 0.02628 0.02177 = 0.02710 0.00076 0.00946 0.00322 O1 4 0.170038 0.091388 0.152481 11.00000 0.02683 0.02150 = 0.02767 0.00304 0.00961 0.00666 S1 5 0.051290 0.324148 0.432257 11.00000 0.02438 0.02484 = 0.02524 0.00183 0.00887 0.00376 MOLE 2 C11 1 0.167412 0.748133 0.297675 11.00000 0.02531 0.01731 = 0.02615 0.00600 0.01173 0.00274 C12 1 0.053962 0.742635 0.177495 11.00000 0.02750 0.02135 = 0.02972 0.00876 0.01011 0.00365 AFIX 43 H12 2 0.050035 0.813262 0.138625 11.00000 -1.20000 AFIX 0 C13 1 -0.057070 0.620718 0.116993 11.00000 0.02644 0.02059 = 0.02849 0.00451 0.00925 0.00523 C14 1 -0.022342 0.537325 0.194218 11.00000 0.02740 0.02152 = 0.03366 0.00380 0.01092 -0.00258 AFIX 43 H14 2 -0.083073 0.450730 0.170025 11.00000 -1.20000 AFIX 0 C15 1 0.303882 0.853501 0.390724 11.00000 0.02511 0.01980 = 0.02293 0.00257 0.00990 0.00267 C16 1 -0.194677 0.589154 -0.013592 11.00000 0.02773 0.02659 = 0.03525 0.00587 0.00606 0.00243 AFIX 137 H16A 2 -0.220577 0.491145 -0.068605 11.00000 -1.50000 H16B 2 -0.178793 0.642016 -0.069905 11.00000 -1.50000 H16C 2 -0.274409 0.613715 0.012567 11.00000 -1.50000 AFIX 0 N2 3 0.319695 0.969043 0.363103 11.00000 0.02503 0.01915 = 0.02863 0.00840 0.00481 -0.00108 O2 4 0.400165 0.834063 0.489828 11.00000 0.02661 0.02150 = 0.02852 0.00758 0.00433 -0.00008 S2 5 0.140692 0.603463 0.338492 11.00000 0.02895 0.02032 = 0.02991 0.00848 0.00858 0.00086 MOLE 1 H1N 2 -0.086227 0.069473 0.039049 11.00000 0.03825 H2N 2 -0.117586 0.160321 0.153560 11.00000 0.01841 MOLE 2 H3N 2 0.252533 0.978950 0.291191 11.00000 0.02680 H4N 2 0.403486 1.027722 0.411771 11.00000 0.03793 MOLE 3 H5N 2 0.419546 0.135989 1.180708 11.00000 0.02975 H6N 2 0.560687 0.169738 1.308683 11.00000 0.02017 C21 1 0.501095 0.174658 1.000761 11.00000 0.02838 0.01651 = 0.03096 0.00769 0.01427 0.00494 C22 1 0.355015 0.123876 0.916324 11.00000 0.02578 0.01977 = 0.02746 0.00671 0.01043 0.00465 AFIX 43 H22 2 0.285654 0.095770 0.948775 11.00000 -1.20000 AFIX 0 C23 1 0.316991 0.117238 0.774871 11.00000 0.03113 0.02179 = 0.02981 0.00779 0.01115 0.00847 C24 1 0.437566 0.164129 0.757708 11.00000 0.03718 0.03162 = 0.03027 0.01201 0.01358 0.00678 AFIX 43 H24 2 0.434448 0.168115 0.670861 11.00000 -1.20000 AFIX 0 C25 1 0.587277 0.195029 1.150204 11.00000 0.02505 0.01616 = 0.02772 0.00355 0.00919 0.00697 C26 1 0.166783 0.061673 0.658063 11.00000 0.03294 0.04396 = 0.03459 0.01176 0.01025 0.00661 AFIX 137 H26A 2 0.166979 0.079145 0.574606 11.00000 -1.50000 H26B 2 0.097048 0.106720 0.687196 11.00000 -1.50000 H26C 2 0.138095 -0.037182 0.636001 11.00000 -1.50000 AFIX 0 N3 3 0.513842 0.169618 1.223160 11.00000 0.02718 0.02343 = 0.02314 0.00488 0.00683 0.00538 O3 4 0.721773 0.235202 1.202953 11.00000 0.02385 0.03195 = 0.03245 0.00491 0.00868 0.00493 S3 5 0.595438 0.215203 0.908578 11.00000 0.03009 0.04397 = 0.03191 0.01319 0.01228 -0.00294 HKLF 4 REM 2007may0016 in P-1 REM R1 = 0.0699 for 3522 Fo > 4sig(Fo) and 0.0943 for all 4571 data REM 271 parameters refined using 6 restraints END WGHT 0.0984 1.4828 REM Highest difference peak 0.897, deepest hole -0.595, 1-sigma level 0.127 Q1 1 0.5625 0.2012 0.9753 11.00000 0.05 0.90 Q2 1 -0.0216 0.3242 0.4610 11.00000 0.05 0.85 Q3 1 0.5178 0.2145 0.8365 11.00000 0.05 0.80 Q4 1 0.1221 0.3160 0.3955 11.00000 0.05 0.79 Q5 1 0.0413 0.6059 0.3429 11.00000 0.05 0.74