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 0.1 FVAR 0.35838 0.87977 F1 3 0.16726 0.42638 -0.23772 11.00000 0.03596 0.02944 0.01904 = -0.00761 -0.00298 -0.00009 F2 3 0.13095 0.31497 -0.01246 11.00000 0.04052 0.01691 0.03281 = -0.00250 -0.00502 -0.00279 N8 4 0.36220 0.66937 0.07644 11.00000 0.02801 0.01729 0.01820 = -0.00038 0.00220 -0.00146 N3 4 0.22193 0.43032 0.12983 11.00000 0.02353 0.01895 0.02140 = 0.00021 -0.00147 -0.00004 C9 1 0.30101 0.58265 0.04215 11.00000 0.01747 0.01804 0.01766 = -0.00073 0.00094 0.00221 C4 1 0.27507 0.51672 0.15265 11.00000 0.02018 0.01935 0.01696 = 0.00027 0.00016 0.00159 N5 4 0.30293 0.54252 0.28533 11.00000 0.03661 0.02191 0.01588 = 0.00077 -0.00090 -0.00391 C2 1 0.18838 0.40270 0.00228 11.00000 0.02311 0.01671 0.02386 = -0.00235 -0.00203 0.00103 C10 1 0.26210 0.54987 -0.09061 11.00000 0.01942 0.02080 0.01702 = -0.00001 0.00153 0.00268 C1 1 0.20604 0.45735 -0.10937 11.00000 0.02242 0.02167 0.01778 = -0.00389 -0.00127 0.00281 C11 1 0.26071 0.60304 -0.21444 11.00000 0.03058 0.02565 0.01889 = -0.00137 0.00044 0.00016 C13 1 0.26803 0.47611 0.39401 11.00000 0.03989 0.02833 0.01867 = 0.00388 -0.00072 -0.00350 AFIX 137 H13a 2 0.13843 0.45310 0.38566 11.00000 -1.50000 H13b 2 0.28482 0.50521 0.48189 11.00000 -1.50000 H13c 2 0.35780 0.42622 0.38616 11.00000 -1.50000 AFIX 0 C6 1 0.36454 0.63430 0.32066 11.00000 0.04896 0.02569 0.02000 = -0.00456 -0.00017 -0.00449 PART 1 AFIX 23 H6aa 2 0.50402 0.63531 0.33167 21.00000 -1.20000 H6ab 2 0.30820 0.65183 0.40769 21.00000 -1.20000 AFIX 0 PART 0 PART 2 AFIX 43 H6b 2 0.37703 0.65182 0.41228 -21.00000 -1.20000 AFIX 0 PART 0 N12 4 0.25129 0.63888 -0.31966 11.00000 0.05489 0.03497 0.02311 = 0.00384 -0.00181 -0.00450 PART 1 C7a 1 0.30537 0.70214 0.21212 21.00000 0.03415 0.02081 0.02014 = -0.00399 0.00271 0.00061 AFIX 23 H7aa 2 0.16643 0.71078 0.21393 21.00000 -1.20000 H7ab 2 0.36635 0.76084 0.23069 21.00000 -1.20000 AFIX 0 PART 0 C14 1 0.39584 0.73936 -0.02671 11.00000 0.03778 0.02073 0.02508 = 0.00407 0.00124 -0.00460 AFIX 137 H14a 2 0.46890 0.71364 -0.10068 11.00000 -1.50000 H14b 2 0.46673 0.78927 0.01392 11.00000 -1.50000 H14c 2 0.27415 0.76146 -0.06159 11.00000 -1.50000 AFIX 0 PART 2 C7b 1 0.40368 0.69420 0.21920 -21.00000 0.02814 0.02120 0.02427 = -0.00252 -0.00560 0.00546 AFIX 43 H7b 2 0.45695 0.75118 0.24002 -21.00000 -1.20000 AFIX 0 HKLF 4 END