TITL ssf1338 in P-1 CELL 0.69050 5.5097 9.5290 13.0300 104.839 91.938 95.093 ZERR 2.00 0.0015 0.0020 0.0030 0.003 0.003 0.003 LATT 1 SFAC C H N O UNIT 20 36 8 12 MERG 2 SHEL 7 0.77 EQIV_$1 -x+1, -y, -z+1 HTAB O1A O22_$1 HTAB N21 O1B_$1 EQIV_$2 -x-1, -y+1, -z+2 HTAB O31A O42_$2 HTAB N41 O31B_$2 EQIV_$3 -x+1, -y+1, -z+1 HTAB N23 O31B_$3 EQIV_$4 -x, -y+1, -z+2 HTAB N43 O1B_$4 EQIV_$5 -x+1, -y+1, -z+1 MPLA C31 O31A O31B MPLA C31_$5 O31A_$5 O31B_$5 FMAP 2 PLAN 10 SIZE 0.04 0.08 0.12 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.084500 0.303500 FVAR 0.72144 MOLE 1 C1 1 0.095992 0.322376 0.909495 11.00000 0.01899 0.01553 = 0.01780 0.00335 0.00505 0.00200 C2 1 -0.054007 0.421327 0.984615 11.00000 0.01673 0.01677 = 0.02132 0.00329 0.00740 0.00162 AFIX 23 H2A 2 -0.070197 0.386784 1.049770 11.00000 -1.20000 H2B 2 -0.219731 0.415317 0.950959 11.00000 -1.20000 AFIX 0 O1A 4 0.021178 0.184379 0.895709 11.00000 0.02638 0.01466 = 0.02682 0.00149 0.01272 0.00006 AFIX 147 H1 2 0.109117 0.133134 0.852859 11.00000 -1.50000 AFIX 0 O1B 4 0.269338 0.365341 0.865367 11.00000 0.02594 0.01723 = 0.03153 0.00313 0.01692 0.00097 MOLE 2 C22 1 0.597038 -0.016627 0.292758 11.00000 0.01980 0.01579 = 0.02122 0.00403 0.00211 0.00326 C24 1 0.280604 0.043340 0.403664 11.00000 0.02125 0.01849 = 0.02376 0.00406 0.00701 0.00058 AFIX 23 H24A 2 0.143274 0.082347 0.372655 11.00000 -1.20000 H24B 2 0.278903 0.073459 0.482190 11.00000 -1.20000 AFIX 0 C25 1 0.268057 -0.123731 0.361965 11.00000 0.02404 0.01916 = 0.02428 0.00539 0.00540 0.00059 AFIX 23 H25A 2 0.302640 -0.169966 0.420091 11.00000 -1.20000 H25B 2 0.106271 -0.165293 0.326568 11.00000 -1.20000 AFIX 0 N21 3 0.458937 -0.141980 0.286250 11.00000 0.02800 0.01513 = 0.03724 -0.00056 0.01336 0.00063 AFIX 43 H21 2 0.480934 -0.225631 0.241453 11.00000 -1.20000 AFIX 0 N23 3 0.513231 0.091665 0.367671 11.00000 0.02440 0.01462 = 0.02622 0.00141 0.01038 -0.00122 AFIX 43 H23 2 0.589413 0.179895 0.391564 11.00000 -1.20000 AFIX 0 O22 4 0.775320 0.001999 0.239434 11.00000 0.02392 0.01939 = 0.02671 0.00326 0.01019 0.00334 MOLE 3 C31 1 0.236261 0.500940 0.593712 11.00000 0.01712 0.01699 = 0.01908 0.00376 0.00576 0.00103 C32 1 0.409890 0.441647 0.510722 11.00000 0.01854 0.01559 = 0.02013 0.00175 0.00820 0.00126 AFIX 23 H32A 2 0.314986 0.390366 0.443695 11.00000 -1.20000 H32B 2 0.500870 0.369286 0.534262 11.00000 -1.20000 AFIX 0 O31A 4 0.067435 0.400810 0.604327 11.00000 0.03239 0.01866 = 0.03388 -0.00183 0.02149 -0.00510 AFIX 147 H31 2 -0.020459 0.436927 0.653801 11.00000 -1.50000 AFIX 0 O31B 4 0.249743 0.628190 0.645503 11.00000 0.02392 0.01684 = 0.02753 -0.00057 0.01347 0.00029 MOLE 4 C42 1 -0.720383 0.398263 1.208420 11.00000 0.01623 0.01994 = 0.01846 0.00481 0.00500 0.00113 C44 1 -0.536331 0.212104 1.099300 11.00000 0.02115 0.01796 = 0.02355 0.00375 0.00859 0.00270 AFIX 23 H44A 2 -0.389207 0.189927 1.135519 11.00000 -1.20000 H44B 2 -0.527370 0.175102 1.021405 11.00000 -1.20000 AFIX 0 C45 1 -0.771188 0.148089 1.137883 11.00000 0.02216 0.01880 = 0.02215 0.00417 0.00604 0.00150 AFIX 23 H45A 2 -0.901616 0.117484 1.080216 11.00000 -1.20000 H45B 2 -0.741568 0.064028 1.166548 11.00000 -1.20000 AFIX 0 N41 3 -0.831773 0.272671 1.221571 11.00000 0.02180 0.01914 = 0.02220 0.00484 0.01040 -0.00041 AFIX 43 H41 2 -0.927529 0.266517 1.273272 11.00000 -1.20000 AFIX 0 N43 3 -0.563940 0.367600 1.129530 11.00000 0.02153 0.01615 = 0.02296 0.00544 0.01048 0.00251 AFIX 43 H43 2 -0.489660 0.432409 1.100696 11.00000 -1.20000 AFIX 0 O42 4 -0.753817 0.524705 1.258506 11.00000 0.02370 0.01872 = 0.02672 0.00245 0.01242 0.00208 HKLF 4 REM ssf1338 in P-1 REM R1 = 0.0507 for 2337 Fo > 4sig(Fo) and 0.0626 for all 2909 data REM 183 parameters refined using 0 restraints END WGHT 0.0845 0.3035 REM Highest difference peak 0.454, deepest hole -0.475, 1-sigma level 0.058 Q1 1 -0.4326 0.4417 1.1410 11.00000 0.05 0.45 Q2 1 0.5411 0.1812 0.3468 11.00000 0.05 0.40 Q3 1 -0.9898 0.2740 1.2402 11.00000 0.05 0.33 Q4 1 0.4123 0.0646 0.3797 11.00000 0.05 0.31 Q5 1 0.2773 -0.0358 0.3866 11.00000 0.05 0.30 Q6 1 -0.5394 0.2958 1.1176 11.00000 0.05 0.29 Q7 1 0.5000 0.5000 0.5000 10.50000 0.05 0.26 Q8 1 0.0457 0.3790 0.9544 11.00000 0.05 0.26 Q9 1 -0.1126 0.4823 0.7003 11.00000 0.05 0.26 Q10 1 0.8456 -0.0634 0.1999 11.00000 0.05 0.25