TITL CELL 0.71073 6.9196 14.5749 9.7248 90 90.637 90 ZERR 4 0.0001 0.0002 0.0001 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H F N UNIT 40 40 8 16 L.S. 4 PLAN 20 more -3 fmap 2 REM C:/Users/Horst/AppData/Roaming/Olex2u/samples/THPP/thpp.hkl WGHT 0.100000 FVAR 0.35839 0.87972 F1 3 0.167264 0.426378 -0.237719 11.00000 0.03596 0.02944 = 0.01904 -0.00761 -0.00298 -0.00009 F2 3 0.130946 0.314972 -0.012455 11.00000 0.04052 0.01691 = 0.03281 -0.00250 -0.00502 -0.00279 N8 4 0.362200 0.669369 0.076439 11.00000 0.02801 0.01729 = 0.01820 -0.00038 0.00220 -0.00146 N3 4 0.221928 0.430319 0.129827 11.00000 0.02353 0.01895 = 0.02140 0.00021 -0.00147 -0.00004 C9 1 0.301015 0.582647 0.042145 11.00000 0.01747 0.01804 = 0.01766 -0.00073 0.00094 0.00221 C4 1 0.275066 0.516722 0.152652 11.00000 0.02018 0.01935 = 0.01696 0.00027 0.00016 0.00159 N5 4 0.302933 0.542520 0.285325 11.00000 0.03661 0.02191 = 0.01588 0.00077 -0.00090 -0.00391 C2 1 0.188382 0.402699 0.002281 11.00000 0.02311 0.01671 = 0.02386 -0.00235 -0.00203 0.00103 C10 1 0.262095 0.549874 -0.090614 11.00000 0.01942 0.02080 = 0.01702 -0.00001 0.00153 0.00268 C1 1 0.206035 0.457349 -0.109372 11.00000 0.02242 0.02167 = 0.01778 -0.00389 -0.00127 0.00281 C11 1 0.260714 0.603039 -0.214442 11.00000 0.03058 0.02565 = 0.01889 -0.00137 0.00044 0.00016 C13 1 0.268027 0.476111 0.394007 11.00000 0.03989 0.02833 = 0.01867 0.00388 -0.00072 -0.00350 AFIX 137 H13A 2 0.138430 0.453104 0.385660 11.00000 -1.50000 H13B 2 0.284827 0.505207 0.481892 11.00000 -1.50000 H13C 2 0.357799 0.426216 0.386161 11.00000 -1.50000 AFIX 0 C6 1 0.364541 0.634298 0.320655 11.00000 0.04896 0.02569 = 0.02000 -0.00456 -0.00017 -0.00449 PART 1 AFIX 23 H6AA 2 0.504020 0.635314 0.331670 21.00000 -1.20000 H6AB 2 0.308205 0.651829 0.407685 21.00000 -1.20000 AFIX 43 PART 0 PART 2 H6B 2 0.377043 0.651821 0.412277 -21.00000 -1.20000 AFIX 0 PART 0 N12 4 0.251287 0.638881 -0.319663 11.00000 0.05489 0.03497 = 0.02311 0.00384 -0.00181 -0.00450 PART 1 C7A 1 0.305368 0.702144 0.212116 21.00000 0.03414 0.02081 = 0.02014 -0.00399 0.00271 0.00062 AFIX 23 H7AA 2 0.166425 0.710784 0.213933 21.00000 -1.20000 H7AB 2 0.366344 0.760843 0.230693 21.00000 -1.20000 AFIX 0 PART 0 C14 1 0.395841 0.739360 -0.026707 11.00000 0.03778 0.02073 = 0.02508 0.00407 0.00124 -0.00460 AFIX 137 H14A 2 0.468900 0.713645 -0.100678 11.00000 -1.50000 H14B 2 0.466729 0.789272 0.013922 11.00000 -1.50000 H14C 2 0.274149 0.761462 -0.061595 11.00000 -1.50000 AFIX 0 PART 2 C7B 1 0.403667 0.694201 0.219203 -21.00000 0.02819 0.02121 = 0.02428 -0.00253 -0.00562 0.00548 AFIX 43 H7B 2 0.456916 0.751184 0.240031 -21.00000 -1.20000 HKLF 4 REM REM R1 = 0.0428 for 2456 Fo > 4sig(Fo) and 0.0509 for all 2975 data REM 157 parameters refined using 0 restraints END WGHT 0.0777 0.1532 REM Highest difference peak 0.409, deepest hole -0.356, 1-sigma level 0.109 Q1 1 0.2518 0.6380 0.3154 11.00000 0.05 0.41 Q2 1 0.1849 0.4323 -0.0584 11.00000 0.05 0.28 Q3 1 0.2267 0.5042 -0.0983 11.00000 0.05 0.28 Q4 1 0.3801 0.7003 0.0264 11.00000 0.05 0.28 Q5 1 0.5325 0.6946 0.2364 11.00000 0.05 0.24 Q6 1 0.2009 0.4219 0.0659 11.00000 0.05 0.23 Q7 1 0.2858 0.5507 0.0980 11.00000 0.05 0.22 Q8 1 0.3464 0.6267 0.0588 11.00000 0.05 0.22 Q9 1 0.3476 0.6658 0.2575 11.00000 0.05 0.22 Q10 1 0.4904 0.6932 -0.3262 11.00000 0.05 0.21 Q11 1 0.4871 0.4597 0.3189 11.00000 0.05 0.21 Q12 1 0.0176 0.6990 0.2802 11.00000 0.05 0.21 Q13 1 0.4747 0.6514 0.0856 11.00000 0.05 0.21 Q14 1 0.2959 0.5667 -0.0264 11.00000 0.05 0.20 Q15 1 0.5266 0.9021 -0.0206 11.00000 0.05 0.20 Q16 1 0.0206 0.7053 0.1252 11.00000 0.05 0.20 Q17 1 0.4721 0.3752 0.4470 11.00000 0.05 0.20 Q18 1 0.2353 0.4735 0.1341 11.00000 0.05 0.20 Q19 1 0.4909 0.3954 0.4519 11.00000 0.05 0.19 Q20 1 0.0068 0.4658 0.1894 11.00000 0.05 0.19