gef.res created by SHELXL-2014/7 TITL gefdim_B_30012016_0m in P-1 CELL 1.54178 8.8106 9.6677 12.4851 93.660 97.598 101.870 ZERR 2.00 0.0004 0.0005 0.0006 0.001 0.001 0.001 LATT 1 SFAC C H N O F CL UNIT 44 48 8 6 2 2 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! MERG 2 FMAP 2 PLAN 20 BOND L.S. 4 WGHT 0.117700 3.307800 FVAR 0.30282 MOLE 1 C44 1 0.862410 0.198850 0.161876 11.00000 -0.00100 C3 1 0.754565 0.549444 -0.167033 11.00000 0.00716 C4 1 0.629047 0.641830 0.133765 11.00000 -0.00100 N1 3 1.097798 0.282932 0.452241 11.00000 0.00430 C55 1 0.825737 0.228581 0.264904 11.00000 0.01603 C30 1 0.748401 0.492265 0.019639 11.00000 0.00704 C28 1 0.766880 0.458677 -0.078642 11.00000 0.01253 C17 1 0.442209 0.982487 0.266158 11.00000 0.01239 C8 1 0.683391 0.618879 0.030955 11.00000 0.00430 C27 1 0.696748 0.658416 -0.142145 11.00000 0.00426 C34 1 0.876347 0.253555 -0.022346 11.00000 0.00471 C35 1 0.829566 0.284249 0.090008 11.00000 0.01087 C12 1 0.496003 0.742365 0.268444 11.00000 0.00778 C11 1 0.561763 0.763836 0.166254 11.00000 0.00999 C13 1 0.44186 0.85964 0.31502 11.00000 0.05000 C33 1 0.856547 0.352389 -0.103219 11.00000 0.00871 C16 1 0.505042 0.987124 0.155553 11.00000 0.00576 C5 1 1.063021 0.160918 0.376474 11.00000 0.02654 C6 1 0.891678 0.127772 0.333965 11.00000 0.02082 C2 1 1.067878 0.231346 0.561976 11.00000 0.01535 C1 1 1.108390 0.363062 0.646764 11.00000 0.03416 HKLF 4 REM gefdim_B_30012016_0m in P-1 REM R1 = 0.5913 for 3893 Fo > 4sig(Fo) and 0.5991 for all 4001 data REM 90 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 14.398, deepest hole -2.443, 1-sigma level 0.705 Q1 1 0.3651 0.8435 0.4302 11.00000 0.05 14.40 Q2 1 0.3870 1.0886 0.3012 11.00000 0.05 6.23 Q3 1 0.9301 0.1371 -0.0305 11.00000 0.05 5.08 Q4 1 1.2597 0.4638 0.6516 11.00000 0.05 4.81 Q5 1 0.6576 0.6961 -0.0517 11.00000 0.05 4.53 Q6 1 0.5621 0.8842 0.1070 11.00000 0.05 4.47 Q7 1 0.7665 0.4084 0.0998 11.00000 0.05 4.43 Q8 1 0.9777 0.1061 -0.1333 11.00000 0.05 3.96 Q9 1 1.2863 0.4981 0.5466 11.00000 0.05 3.92 Q10 1 1.2588 0.3820 0.4639 11.00000 0.05 3.81 Q11 1 0.4211 0.7257 0.4124 11.00000 0.05 2.89 Q12 1 0.7473 0.0592 0.4213 11.00000 0.05 2.89 Q13 1 0.2878 1.0634 0.3670 11.00000 0.05 2.43 Q14 1 0.4244 1.0595 0.0583 11.00000 0.05 2.36 Q15 1 0.6960 0.1542 0.4723 11.00000 0.05 2.29 Q16 1 1.0265 0.2862 -0.1454 11.00000 0.05 2.27 Q17 1 0.3674 0.8945 0.2440 11.00000 0.05 2.22 Q18 1 0.6571 0.2216 0.3920 11.00000 0.05 2.22 Q19 1 0.6241 0.8888 0.0240 11.00000 0.05 2.17 Q20 1 1.0894 0.3347 0.6574 11.00000 0.05 2.14