TITL 2008lsh161 in Cc CELL 0.71073 4.5852 21.3953 9.4310 90.000 90.001 90.000 ZERR 4.00 0.0002 0.0010 0.0004 0.000 0.003 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N O UNIT 40 52 4 4 MERG 2 OMIT -3.00 55.00 OMIT 1 3 0 OMIT -1 3 0 OMIT 0 0 -2 TWIN EADP N1A N1B EXYZ N1A N1B EQIV $1 x, -y, z-1/2 EQIV $2 x, -y, z+1/2 HTAB N1A O1A_$1 HTAB N1B O1B_$2 FMAP 2 PLAN 5 SIZE 0.02 0.28 0.40 ACTA BOND $H L.S. 16 TEMP -153.00 WGHT 0.056300 0.146900 BASF 2.26890 FVAR 0.40547 0.49705 C1 1 0.147716 0.091369 0.608930 11.00000 0.02112 0.01938 = 0.02239 -0.00027 -0.00010 -0.00435 C2 1 0.045552 0.116026 0.736388 11.00000 0.03115 0.03035 = 0.02137 0.00161 0.00235 0.00110 AFIX 43 H2 2 0.112852 0.099655 0.824122 11.00000 -1.20000 AFIX 0 C3 1 -0.154794 0.164565 0.734513 11.00000 0.03021 0.03140 = 0.03080 -0.00578 0.00631 0.00012 AFIX 43 H3 2 -0.223361 0.180845 0.822100 11.00000 -1.20000 AFIX 0 C4 1 -0.258545 0.190171 0.609164 11.00000 0.02169 0.02258 = 0.04125 -0.00025 0.00101 -0.00301 C5 1 -0.154843 0.164632 0.483224 11.00000 0.03141 0.03038 = 0.03053 0.00528 -0.00499 0.00141 AFIX 43 H5 2 -0.222993 0.180979 0.395624 11.00000 -1.20000 AFIX 0 C6 1 0.045452 0.115924 0.481829 11.00000 0.03129 0.02975 = 0.02198 -0.00036 -0.00071 0.00173 AFIX 43 H6 2 0.112437 0.099420 0.394169 11.00000 -1.20000 AFIX 0 PART 1 C7A 1 0.465777 0.007660 0.709958 21.00000 0.02771 0.02183 = 0.02406 0.00535 -0.00116 -0.00615 C8A 1 0.676576 -0.042645 0.665633 21.00000 0.03400 0.02450 = 0.03578 0.00405 -0.00550 0.00200 AFIX 137 H8A1 2 0.876193 -0.029233 0.686923 21.00000 -1.50000 H8A2 2 0.657421 -0.050219 0.563574 21.00000 -1.50000 H8A3 2 0.633307 -0.081223 0.717553 21.00000 -1.50000 AFIX 0 N1A 3 0.353141 0.042030 0.609147 21.00000 0.02568 0.02376 = 0.01911 -0.00023 0.00046 0.00017 AFIX 43 H1A 2 0.418490 0.032520 0.524108 21.00000 -1.20000 AFIX 0 O1A 4 0.404449 0.015881 0.836019 21.00000 0.04909 0.03343 = 0.02158 0.00869 0.00341 0.00346 PART 2 SAME C7A > O1A C7B 1 0.465617 0.007714 0.508039 -21.00000 0.03007 0.02254 = 0.02340 -0.00489 0.00218 -0.00599 C8B 1 0.678260 -0.042255 0.552488 -21.00000 0.03694 0.02493 = 0.03654 -0.00212 0.00594 0.00399 AFIX 137 H8B1 2 0.617855 -0.082493 0.512458 -21.00000 -1.50000 H8B2 2 0.681780 -0.045160 0.656177 -21.00000 -1.50000 H8B3 2 0.873479 -0.031618 0.517745 -21.00000 -1.50000 AFIX 0 N1B 3 0.353141 0.042030 0.609147 -21.00000 0.02568 0.02376 = 0.01911 -0.00023 0.00046 0.00017 AFIX 43 H1B 2 0.418327 0.032505 0.694207 -21.00000 -1.20000 AFIX 0 O1B 4 0.404575 0.015666 0.381680 -21.00000 0.04885 0.03495 = 0.02209 -0.00883 -0.00164 0.00403 PART 0 C9 1 -0.465735 0.244850 0.609009 11.00000 0.02712 0.02616 = 0.05877 -0.00015 -0.00073 0.00118 AFIX 23 H9A 2 -0.592633 0.242357 0.693748 11.00000 -1.20000 H9B 2 -0.592008 0.242373 0.524044 11.00000 -1.20000 AFIX 0 C10 1 -0.306459 0.307422 0.609179 11.00000 0.03788 0.02325 = 0.05560 0.00063 0.00051 0.00202 AFIX 137 H10A 2 -0.185727 0.310654 0.694613 11.00000 -1.50000 H10B 2 -0.449226 0.341505 0.608101 11.00000 -1.50000 H10C 2 -0.182069 0.310316 0.524935 11.00000 -1.50000 HKLF 4 REM 2008lsh161 in Cc REM R1 = 0.0376 for 1833 Fo > 4sig(Fo) and 0.0433 for all 2019 data REM 141 parameters refined using 8 restraints END WGHT 0.0564 0.1470 REM Highest difference peak 0.141, deepest hole -0.165, 1-sigma level 0.037 Q1 1 0.5640 0.0860 0.6167 11.00000 0.05 0.14 Q2 1 0.7271 0.0779 0.5620 11.00000 0.05 0.13 Q3 1 -0.2428 0.0789 0.6666 11.00000 0.05 0.13 Q4 1 1.2083 -0.0750 0.6173 11.00000 0.05 0.12 Q5 1 -0.3912 0.1138 0.7204 11.00000 0.05 0.12