TITL 2007src1290 in P-1 CELL 0.71073 6.6318 9.4254 12.0872 112.574 90.804 96.144 ZERR 2.00 0.0003 0.0004 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H N O S UNIT 28 28 8 6 2 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 dfix 0.89 0.01 n3 h3a n3 h3b FMAP 2 PLAN 5 SIZE 0.09 0.08 0.04 EQIV $1 -X+1, -Y+1, -Z+1 htab N3 O1 htab N3 O2 htab N4 O1_$1 SIZE 0.04 0.08 0.09 ACTA BOND $H L.S. 9 TEMP -153.00 WGHT 0.010000 1.412900 FVAR 0.64537 C1 1 0.558771 0.845393 0.321632 11.00000 0.01953 0.01597 = 0.01816 0.00466 -0.00166 0.00135 C2 1 0.448146 0.790694 0.395124 11.00000 0.01840 0.01627 = 0.01942 0.00615 -0.00184 0.00070 C3 1 0.268409 0.864023 0.416132 11.00000 0.02038 0.01539 = 0.01785 0.00460 -0.00315 -0.00012 C4 1 0.125766 0.831457 0.493389 11.00000 0.01871 0.01792 = 0.01976 0.00578 0.00111 0.00274 AFIX 43 H4 2 0.004377 0.879087 0.509881 11.00000 -1.20000 AFIX 0 C5 1 0.170300 0.729931 0.542284 11.00000 0.02287 0.01899 = 0.01801 0.00464 -0.00107 0.00031 C6 1 0.489273 0.677590 0.442488 11.00000 0.02109 0.01730 = 0.02257 0.00735 -0.00195 0.00000 C7 1 0.040810 0.691881 0.629583 11.00000 0.02807 0.02475 = 0.02527 0.01072 0.00423 0.00025 AFIX 137 H7A 2 -0.083327 0.741985 0.637649 11.00000 -1.50000 H7B 2 0.115885 0.729199 0.707850 11.00000 -1.50000 H7C 2 0.004885 0.579484 0.600546 11.00000 -1.50000 AFIX 0 C8 1 0.298578 0.858489 0.075252 11.00000 0.02272 0.01936 = 0.01979 0.00899 0.00007 -0.00079 C9 1 0.374008 0.721110 0.007748 11.00000 0.02665 0.02684 = 0.02903 0.00686 0.00319 0.00416 AFIX 43 H9 2 0.511735 0.708392 0.019693 11.00000 -1.20000 AFIX 0 C10 1 0.245147 0.603098 -0.077189 11.00000 0.03828 0.02720 = 0.02937 0.00233 0.00471 0.00548 AFIX 43 H10 2 0.295444 0.508961 -0.124111 11.00000 -1.20000 AFIX 0 C11 1 0.043441 0.620492 -0.094704 11.00000 0.03547 0.03164 = 0.02003 0.01174 -0.00155 -0.00662 C12 1 -0.027098 0.759549 -0.026596 11.00000 0.02325 0.03596 = 0.03099 0.01746 -0.00065 0.00071 AFIX 43 H12 2 -0.164101 0.773187 -0.039442 11.00000 -1.20000 AFIX 0 C13 1 0.098880 0.879279 0.060071 11.00000 0.02253 0.02577 = 0.02513 0.01200 0.00163 0.00300 AFIX 43 H13 2 0.048574 0.973123 0.107666 11.00000 -1.20000 AFIX 0 C14 1 -0.097738 0.490442 -0.186194 11.00000 0.04861 0.03774 = 0.03223 0.01132 -0.00638 -0.01448 AFIX 137 H14A 2 -0.125769 0.405983 -0.158151 11.00000 -1.50000 H14B 2 -0.033583 0.452300 -0.263035 11.00000 -1.50000 H14C 2 -0.225357 0.528758 -0.196687 11.00000 -1.50000 AFIX 0 N1 3 0.446652 0.951229 0.303699 11.00000 0.01837 0.02120 = 0.01974 0.00970 0.00093 0.00473 N2 3 0.259075 0.959073 0.358793 11.00000 0.01936 0.02101 = 0.02246 0.00943 0.00395 0.00428 N3 3 0.739195 0.808174 0.275218 11.00000 0.02058 0.02512 = 0.02840 0.01340 0.00491 0.00497 AFIX 1 0.8900 H3A 2 0.802465 0.757571 0.310869 11.00000 -1.50000 H3B 2 0.813702 0.871468 0.248521 11.00000 -1.50000 AFIX 0 N4 3 0.343677 0.655083 0.515628 11.00000 0.02556 0.02122 = 0.02576 0.01417 0.00063 0.00409 AFIX 43 H4A 2 0.361434 0.588017 0.548215 11.00000 -1.20000 AFIX 0 O1 4 0.638801 0.603986 0.418837 11.00000 0.02302 0.02610 = 0.03712 0.01829 0.00368 0.00676 O2 4 0.664756 0.997424 0.154076 11.00000 0.02185 0.02758 = 0.02921 0.01486 0.00501 0.00065 O3 4 0.372129 1.147314 0.220961 11.00000 0.03293 0.01905 = 0.02891 0.01102 0.00249 0.00609 S1 5 0.458156 1.006278 0.186497 11.00000 0.02181 0.01932 = 0.02146 0.01019 0.00090 0.00125 HKLF 4 REM 2007src1290 in P-1 REM R1 = 0.0572 for 2534 Fo > 4sig(Fo) and 0.0785 for all 3162 data REM 201 parameters refined using 2 restraints END WGHT 0.0000 1.4097 REM Highest difference peak 0.337, deepest hole -0.419, 1-sigma level 0.075 Q1 1 0.2041 0.8691 0.4624 11.00000 0.05 0.34 Q2 1 0.2954 0.6511 0.0040 11.00000 0.05 0.32 Q3 1 0.4823 0.9769 0.2598 11.00000 0.05 0.31 Q4 1 0.5254 0.8017 0.3594 11.00000 0.05 0.30 Q5 1 0.5777 0.5309 0.3373 11.00000 0.05 0.30