TITL ssf1337 in P-1 CELL 0.67100 4.8629 7.9978 16.5263 96.951 94.475 107.384 ZERR 2.00 0.0003 0.0005 0.0011 0.001 0.001 0.001 LATT 1 SFAC C H N O UNIT 20 36 4 10 MERG 2 SHEL 7 0.77 DFIX 0.84 0.02 O1W H1W O1W H2W DANG 1.35 0.02 H1W H2W HTAB O31A O1B HTAB O1W O1A EQIV_$1 -x+1, -y+2, -z HTAB N21 O31B_$1 EQIV_$2 -x+2, -y+1, -z HTAB N23 O1A_$2 EQIV_$3 -x+2, -y, -z+1 HTAB O1W O1W_$3 FMAP 2 PLAN 10 SIZE 0.06 0.06 0.08 ACTA HTAB 2.00000 BOND $H L.S. 4 TEMP -153.00 WGHT 0.094300 0.156500 FVAR 1.10401 MOLE 1 C1 1 0.780684 0.405657 0.337590 11.00000 0.01844 0.01845 = 0.01361 0.00177 0.00500 0.00782 C2 1 0.642914 0.512973 0.393894 11.00000 0.02623 0.02033 = 0.01505 0.00430 0.00883 0.01433 AFIX 23 H2A 2 0.464526 0.520117 0.363266 11.00000 -1.20000 H2B 2 0.778460 0.635120 0.408371 11.00000 -1.20000 AFIX 0 C3 1 0.564308 0.440487 0.472943 11.00000 0.02289 0.02003 = 0.01342 0.00408 0.00732 0.01237 AFIX 23 H3A 2 0.740392 0.430593 0.503697 11.00000 -1.20000 H3B 2 0.421970 0.320250 0.459300 11.00000 -1.20000 AFIX 0 O1A 4 0.863441 0.284362 0.361484 11.00000 0.02803 0.02323 = 0.01707 0.00610 0.00889 0.01569 O1B 4 0.811020 0.445340 0.265381 11.00000 0.03671 0.02921 = 0.01492 0.00841 0.01190 0.02125 MOLE 2 C22 1 0.754063 0.981768 -0.238512 11.00000 0.01993 0.01808 = 0.01968 -0.00008 0.00346 0.00785 C24 1 0.872643 0.796781 -0.163895 11.00000 0.02709 0.02172 = 0.02361 0.00657 0.00567 0.01344 AFIX 43 H24 2 0.949128 0.707799 -0.147950 11.00000 -1.20000 AFIX 0 C25 1 0.732786 0.887825 -0.117655 11.00000 0.02588 0.02089 = 0.01968 0.00489 0.00635 0.01022 AFIX 43 H25 2 0.692155 0.875690 -0.062981 11.00000 -1.20000 AFIX 0 C26 1 0.722148 1.079547 -0.307156 11.00000 0.03266 0.02692 = 0.02205 0.00530 0.00276 0.01246 AFIX 137 H26A 2 0.865607 1.071431 -0.344685 11.00000 -1.50000 H26B 2 0.753308 1.204250 -0.285525 11.00000 -1.50000 H26C 2 0.526355 1.027824 -0.336795 11.00000 -1.50000 AFIX 0 N21 3 0.660203 1.002235 -0.165438 11.00000 0.02185 0.01872 = 0.02046 0.00231 0.00554 0.01135 AFIX 43 H21 2 0.566518 1.077022 -0.150006 11.00000 0.04136 AFIX 0 N23 3 0.883764 0.857069 -0.238614 11.00000 0.02500 0.01968 = 0.02108 0.00291 0.00786 0.01184 AFIX 43 H23 2 0.964145 0.818989 -0.279938 11.00000 0.06502 AFIX 0 MOLE 3 C31 1 0.696355 0.680760 0.135722 11.00000 0.01642 0.01619 = 0.01504 0.00054 0.00342 0.00794 C32 1 0.858769 0.558648 0.101781 11.00000 0.01886 0.01737 = 0.01320 0.00315 0.00484 0.01025 AFIX 23 H32A 2 0.740572 0.435010 0.103720 11.00000 -1.20000 H32B 2 1.041571 0.583241 0.138529 11.00000 -1.20000 AFIX 0 C33 1 0.933096 0.571668 0.014999 11.00000 0.01972 0.01747 = 0.01266 0.00251 0.00432 0.01085 AFIX 23 H33A 2 1.071879 0.690055 0.013333 11.00000 -1.20000 H33B 2 0.755016 0.558060 -0.021972 11.00000 -1.20000 AFIX 0 O31A 4 0.625940 0.667866 0.209487 11.00000 0.03040 0.02770 = 0.01565 0.00531 0.00974 0.01899 AFIX 147 H31 2 0.698202 0.596871 0.229807 11.00000 0.08590 AFIX 0 O31B 4 0.630372 0.785621 0.095038 11.00000 0.02352 0.01956 = 0.01887 0.00377 0.00484 0.01375 MOLE 4 O1W 4 0.789810 0.079297 0.491298 11.00000 0.04770 0.04554 = 0.04009 0.02656 0.01384 0.02370 H1W 2 0.825265 -0.010029 0.472888 11.00000 0.18606 H2W 2 0.809159 0.150878 0.457432 11.00000 0.04821 HKLF 4 REM ssf1337 in P-1 REM R1 = 0.0516 for 2332 Fo > 4sig(Fo) and 0.0573 for all 2668 data REM 167 parameters refined using 3 restraints END WGHT 0.0942 0.1564 REM Highest difference peak 0.383, deepest hole -0.293, 1-sigma level 0.057 Q1 1 0.7804 0.6253 0.1213 11.00000 0.05 0.38 Q2 1 0.7251 0.4671 0.3694 11.00000 0.05 0.34 Q3 1 0.7195 0.0028 0.4438 11.00000 0.05 0.32 Q4 1 0.5000 0.5000 0.5000 10.50000 0.05 0.32 Q5 1 0.9083 0.5708 0.0606 11.00000 0.05 0.30 Q6 1 0.8127 0.8492 -0.1377 11.00000 0.05 0.29 Q7 1 0.6021 0.0067 0.4893 11.00000 0.05 0.28 Q8 1 0.7559 0.5411 0.2489 11.00000 0.05 0.27 Q9 1 1.0000 0.5000 0.0000 10.50000 0.05 0.25 Q10 1 0.6772 1.0095 -0.2119 11.00000 0.05 0.24