TITL 2010src0042 in P-1 CELL 0.71073 9.9242 9.9428 10.4323 86.305 67.758 62.176 ZERR 1.00 0.0004 0.0004 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H P CL PD UNIT 40 34 2 2 1 MERG 2 OMIT -3.00 55.00 OMIT 0 1 1 shel 7 0.77 sadi p1 c13 p1 c113 temp -153 FMAP 2 PLAN 5 SIZE 0.04 0.18 0.36 ACTA BOND $H L.S. 9 WGHT 0.030100 0.884500 FVAR 0.80518 0.66420 CL1 4 0.147648 0.237850 0.447517 11.00000 0.02900 0.02033 = 0.03107 0.00255 -0.00077 -0.01222 PD1 5 0.000000 0.500000 0.500000 10.50000 0.02363 0.02009 = 0.01866 0.00359 -0.00367 -0.01174 MOLE 1 P1 3 -0.214375 0.498418 0.696174 11.00000 0.02115 0.01941 = 0.01640 0.00375 -0.00514 -0.01098 C1 1 -0.175525 0.314524 0.760832 11.00000 0.01948 0.02129 = 0.02184 0.00388 -0.00601 -0.01109 C2 1 -0.177846 0.291696 0.894884 11.00000 0.02214 0.02506 = 0.02213 0.00422 -0.00639 -0.01251 AFIX 43 H2 2 -0.200982 0.373616 0.955866 11.00000 -1.20000 AFIX 0 C3 1 -0.146309 0.149099 0.939218 11.00000 0.03069 0.03100 = 0.03190 0.01427 -0.01339 -0.01579 AFIX 43 H3 2 -0.148202 0.133817 1.030590 11.00000 -1.20000 AFIX 0 C4 1 -0.112482 0.030477 0.851415 11.00000 0.03337 0.02400 = 0.04117 0.01286 -0.01077 -0.01403 AFIX 43 H4 2 -0.089063 -0.067214 0.881687 11.00000 -1.20000 AFIX 0 C5 1 -0.112236 0.052246 0.718349 11.00000 0.03397 0.02252 = 0.03711 0.00026 -0.00537 -0.01580 AFIX 43 H5 2 -0.090777 -0.029717 0.658478 11.00000 -1.20000 AFIX 0 C6 1 -0.143289 0.193386 0.673674 11.00000 0.02711 0.02830 = 0.02382 0.00552 -0.00786 -0.01541 AFIX 43 H6 2 -0.142692 0.208140 0.582618 11.00000 -1.20000 AFIX 0 C7 1 -0.409919 0.562613 0.677858 11.00000 0.02253 0.02084 = 0.01721 -0.00117 -0.00705 -0.00857 C8 1 -0.453946 0.666805 0.586731 11.00000 0.03624 0.02816 = 0.02905 0.00794 -0.01656 -0.01831 AFIX 43 H8 2 -0.381185 0.704764 0.532333 11.00000 -1.20000 AFIX 0 C9 1 -0.604201 0.715391 0.575206 11.00000 0.03905 0.03110 = 0.03713 0.00817 -0.02408 -0.01343 AFIX 43 H9 2 -0.634126 0.787438 0.513496 11.00000 -1.20000 AFIX 0 C10 1 -0.710669 0.660151 0.652456 11.00000 0.02772 0.03388 = 0.03241 -0.00261 -0.01673 -0.01033 AFIX 43 H10 2 -0.813494 0.694203 0.644319 11.00000 -1.20000 AFIX 0 C11 1 -0.666296 0.554843 0.741751 11.00000 0.02608 0.03974 = 0.02449 0.00147 -0.00828 -0.01639 AFIX 43 H11 2 -0.738261 0.515315 0.794217 11.00000 -1.20000 AFIX 0 C12 1 -0.517581 0.506814 0.755009 11.00000 0.02699 0.03646 = 0.01662 0.00585 -0.00692 -0.01662 AFIX 43 H12 2 -0.488587 0.435161 0.817255 11.00000 -1.20000 AFIX 0 PART 1 C13 1 -0.265679 0.622830 0.846894 21.00000 0.02843 0.02716 = 0.02050 0.00853 -0.00906 -0.02047 C14 1 -0.426323 0.733670 0.925839 21.00000 0.02178 0.02596 = 0.01565 0.00205 -0.00527 -0.01289 AFIX 43 H14 2 -0.513933 0.747251 0.900612 21.00000 -1.20000 AFIX 0 C15 1 -0.461461 0.825192 1.041126 21.00000 0.02074 0.02526 = 0.02657 0.00103 -0.00800 -0.00976 AFIX 43 H15 2 -0.573077 0.899358 1.094031 21.00000 -1.20000 AFIX 0 C16 1 -0.337956 0.811081 1.080897 21.00000 0.02306 0.01440 = 0.02220 0.00313 -0.00652 -0.00665 C17 1 -0.175649 0.702704 0.999957 21.00000 0.02582 0.02255 = 0.02656 0.00795 -0.01592 -0.01431 AFIX 43 H17 2 -0.088311 0.690935 1.024708 21.00000 -1.20000 AFIX 0 C18 1 -0.139009 0.611332 0.883509 21.00000 0.02419 0.02768 = 0.02386 0.00421 -0.00414 -0.01219 AFIX 43 H18 2 -0.026897 0.540349 0.828178 21.00000 -1.20000 AFIX 0 C19 1 -0.380717 0.905762 1.207257 21.00000 0.03231 0.02892 = 0.02107 -0.00120 -0.00695 -0.01285 AFIX 43 H19 2 -0.490593 0.988779 1.245593 21.00000 -1.20000 AFIX 0 C20 1 -0.286788 0.890134 1.273362 21.00000 0.04762 0.03893 = 0.02772 -0.00633 -0.01538 -0.01505 AFIX 93 H20A 2 -0.175568 0.809319 1.240307 21.00000 -1.20000 H20B 2 -0.329696 0.959583 1.354493 21.00000 -1.20000 AFIX 0 PART 2 same c13 > c20 C113 1 -0.250005 0.621555 0.838875 -21.00000 0.01670 C114 1 -0.405036 0.716364 0.938692 -21.00000 0.02971 AFIX 43 H114 2 -0.499421 0.727281 0.930069 -21.00000 -1.20000 AFIX 0 C115 1 -0.419472 0.795562 1.052318 -21.00000 0.02341 AFIX 43 H115 2 -0.523922 0.866931 1.114882 -21.00000 -1.20000 AFIX 0 C116 1 -0.281962 0.769708 1.073073 -21.00000 0.01547 C117 1 -0.127362 0.673106 0.973920 -21.00000 0.02406 AFIX 43 H117 2 -0.033492 0.657804 0.986401 -21.00000 -1.20000 AFIX 0 C118 1 -0.108912 0.598799 0.856832 -21.00000 0.01885 AFIX 43 H118 2 -0.003751 0.534254 0.790539 -21.00000 -1.20000 AFIX 0 C119 1 -0.291072 0.843422 1.197574 -21.00000 0.03084 AFIX 43 H119 2 -0.191537 0.818361 1.204489 -21.00000 -1.20000 AFIX 0 C120 1 -0.426361 0.939634 1.297061 -21.00000 0.04362 AFIX 93 H12A 2 -0.528405 0.967594 1.293941 -21.00000 -1.20000 H12B 2 -0.421706 0.980934 1.371798 -21.00000 -1.20000 HKLF 4 REM 2010src0042 in P-1 REM R1 = 0.0382 for 3133 Fo > 4sig(Fo) and 0.0531 for all 3813 data REM 238 parameters refined using 18 restraints END WGHT 0.0297 0.8793 REM Highest difference peak 0.517, deepest hole -0.794, 1-sigma level 0.090 Q1 1 -0.3566 0.7618 0.7491 11.00000 0.05 0.52 Q2 1 -0.1033 0.4349 0.5764 11.00000 0.05 0.49 Q3 1 -0.0670 0.2337 0.6362 11.00000 0.05 0.49 Q4 1 0.0477 0.2839 0.4112 11.00000 0.05 0.47 Q5 1 0.1450 0.3532 0.5022 11.00000 0.05 0.44