TITL DIRDIF output for 02SRC191 in P-1 CELL 0.71073 11.6573 12.1713 12.4865 86.561 85.943 77.228 ZERR 2.00 0.0013 0.0012 0.0015 0.004 0.005 0.009 LATT 1 SFAC C H N O SB I CU CL UNIT 66.66 51.32 2 4 2 4 2 1.32 MERG 2 OMIT -3.00 55.00 OMIT -1 1 0 OMIT 0 1 0 OMIT -3 0 1 OMIT 5 3 0 OMIT 0 2 1 OMIT -1 2 2 OMIT 6 2 0 OMIT 1 0 0 OMIT -1 2 0 OMIT 1 2 1 OMIT 1 2 4 FMAP 2 PLAN 10 SIZE 0.06 0.12 0.18 BOND $H ACTA L.S. 4 TEMP -153.00 WGHT 0.057300 7.132000 EXTI 0.000000 FVAR 0.15680 MOLE 1 C1 1 0.462464 0.176865 0.516358 11.00000 0.02858 0.03674 = 0.04374 0.00387 -0.00086 -0.01732 C2 1 0.438094 0.199032 0.401339 11.00000 0.04153 0.04203 = 0.04379 -0.00417 -0.00540 -0.01519 C3 1 0.529481 0.154691 0.321571 11.00000 0.04063 0.06339 = 0.03927 -0.02000 -0.00212 -0.01703 C4 1 0.509928 0.186448 0.213888 11.00000 0.04211 0.14071 = 0.05933 -0.02941 -0.00395 -0.00784 AFIX 43 H4 2 0.439289 0.236249 0.193249 11.00000 -1.20000 AFIX 0 C5 1 0.600593 0.140778 0.136817 11.00000 0.03395 0.21375 = 0.05104 -0.03003 -0.01186 -0.00777 AFIX 43 H5 2 0.589564 0.158645 0.062619 11.00000 -1.20000 AFIX 0 C6 1 0.703244 0.071781 0.166934 11.00000 0.04177 0.17219 = 0.06833 -0.06162 0.00671 -0.01507 AFIX 43 H6 2 0.764145 0.045841 0.113848 11.00000 -1.20000 AFIX 0 C7 1 0.719827 0.039152 0.273453 11.00000 0.03542 0.08376 = 0.05348 -0.02606 -0.00557 -0.01376 AFIX 43 H7 2 0.789949 -0.012178 0.293042 11.00000 -1.20000 AFIX 0 C8 1 0.633362 0.081749 0.352211 11.00000 0.03088 0.04757 = 0.06101 -0.01841 0.00267 -0.01098 C9 1 0.653917 0.050770 0.465317 11.00000 0.03461 0.03722 = 0.05766 0.00103 -0.00509 -0.01322 C10 1 0.567357 0.103521 0.546936 11.00000 0.03254 0.04016 = 0.04573 -0.01009 0.00740 -0.00726 C11 1 0.587253 0.084747 0.657783 11.00000 0.03670 0.03446 = 0.04946 0.01056 -0.00272 -0.00408 C12 1 0.502111 0.141535 0.736608 11.00000 0.04409 0.05494 = 0.04770 0.01658 -0.00843 -0.01386 C13 1 0.522275 0.122685 0.854776 11.00000 0.04895 0.07065 = 0.04448 0.01394 0.00104 0.00586 AFIX 137 H13A 2 0.456945 0.169657 0.896102 11.00000 -1.50000 H13B 2 0.596319 0.143048 0.869130 11.00000 -1.50000 H13C 2 0.526677 0.043087 0.875965 11.00000 -1.50000 AFIX 0 C14 1 0.399857 0.212309 0.701920 11.00000 0.03434 0.04449 = 0.04583 0.00546 0.00242 -0.01562 AFIX 43 H14 2 0.342799 0.248854 0.753788 11.00000 -1.20000 AFIX 0 C15 1 0.377962 0.231729 0.591371 11.00000 0.03505 0.03221 = 0.03255 -0.00511 -0.00498 -0.01529 C16 1 0.253792 0.477895 0.442501 11.00000 0.03398 0.03562 = 0.04021 0.00201 0.00200 -0.01025 C17 1 0.335496 0.535661 0.472468 11.00000 0.05792 0.04201 = 0.06529 0.00844 -0.02389 -0.02421 AFIX 43 H17 2 0.373709 0.514415 0.537634 11.00000 -1.20000 AFIX 0 C18 1 0.360935 0.622180 0.409169 11.00000 0.03732 0.04644 = 0.12321 0.01301 -0.00392 -0.02642 AFIX 43 H18 2 0.415302 0.663023 0.430929 11.00000 -1.20000 AFIX 0 C19 1 0.307640 0.651559 0.312167 11.00000 0.04974 0.04985 = 0.07017 0.01453 -0.01666 -0.01390 AFIX 43 H19 2 0.327231 0.711127 0.266945 11.00000 -1.20000 AFIX 0 C20 1 0.227290 0.594918 0.281936 11.00000 0.04826 0.04459 = 0.05440 0.01485 -0.00722 -0.00633 AFIX 43 H20 2 0.189970 0.615747 0.216275 11.00000 -1.20000 AFIX 0 C21 1 0.200265 0.506819 0.347381 11.00000 0.04590 0.03555 = 0.04468 -0.00128 -0.01000 -0.00854 AFIX 43 H21 2 0.144904 0.466680 0.326400 11.00000 -1.20000 AFIX 0 C22 1 0.096472 0.256669 0.484577 11.00000 0.02378 0.03086 = 0.03995 -0.00247 -0.00454 0.00324 C23 1 0.105720 0.219963 0.378720 11.00000 0.03268 0.04062 = 0.03690 0.00282 -0.00384 -0.00228 AFIX 43 H23 2 0.162526 0.239424 0.326978 11.00000 -1.20000 AFIX 0 C24 1 0.029960 0.155178 0.352846 11.00000 0.03710 0.03709 = 0.04723 0.00147 0.00061 -0.00341 AFIX 43 H24 2 0.035746 0.128050 0.282463 11.00000 -1.20000 AFIX 0 C25 1 -0.054345 0.128683 0.426913 11.00000 0.03546 0.04702 = 0.04838 -0.01043 -0.00533 -0.00720 AFIX 43 H25 2 -0.103746 0.081185 0.408250 11.00000 -1.20000 AFIX 0 C26 1 -0.066694 0.170046 0.525592 11.00000 0.04312 0.06925 = 0.05261 -0.00198 0.00298 -0.02784 AFIX 43 H26 2 -0.128858 0.156128 0.574242 11.00000 -1.20000 AFIX 0 C27 1 0.010835 0.233469 0.557844 11.00000 0.04542 0.04825 = 0.03071 -0.00342 0.00183 -0.01140 AFIX 43 H27 2 0.004081 0.259628 0.628668 11.00000 -1.20000 AFIX 0 C28 1 0.144287 0.412241 0.681287 11.00000 0.03607 0.03994 = 0.02851 0.00688 -0.00763 -0.01282 C29 1 0.113842 0.529071 0.686995 11.00000 0.05610 0.02962 = 0.03594 -0.00095 -0.01321 0.00102 AFIX 43 H29 2 0.135027 0.575425 0.628319 11.00000 -1.20000 AFIX 0 C30 1 0.053856 0.577591 0.776096 11.00000 0.07556 0.03620 = 0.05076 0.00511 -0.02098 -0.00542 AFIX 43 H30 2 0.037002 0.657359 0.779516 11.00000 -1.20000 AFIX 0 C31 1 0.017370 0.514392 0.860590 11.00000 0.07231 0.04535 = 0.02914 -0.00356 -0.00021 0.00529 AFIX 43 H31 2 -0.026535 0.549985 0.920857 11.00000 -1.20000 AFIX 0 C32 1 0.044806 0.399227 0.857394 11.00000 0.06176 0.05453 = 0.03681 -0.00196 -0.00189 -0.00920 AFIX 43 H32 2 0.020051 0.354841 0.916015 11.00000 -1.20000 AFIX 0 C33 1 0.108501 0.346651 0.769244 11.00000 0.04759 0.05144 = 0.04484 -0.00310 -0.00692 -0.00622 AFIX 43 H33 2 0.127953 0.266685 0.768146 11.00000 -1.20000 AFIX 0 N1 3 0.684569 0.015342 0.692110 11.00000 0.04210 0.05824 = 0.06141 0.01926 0.00011 -0.00095 AFIX 93 H1A 2 0.738146 -0.019973 0.645432 11.00000 -1.20000 H1B 2 0.695075 0.004954 0.761393 11.00000 -1.20000 AFIX 0 O1 4 0.341522 0.257315 0.376909 11.00000 0.03506 0.04873 = 0.04225 -0.00572 -0.00431 -0.00451 O2 4 0.743736 -0.015872 0.487959 11.00000 0.05012 0.04846 = 0.06662 0.00235 0.00635 -0.00660 SB1 5 0.222945 0.338449 0.539293 11.00000 0.03302 0.03692 = 0.03659 0.00129 -0.00382 -0.00737 MOLE 2 I1 6 0.066227 -0.113404 0.136411 11.00000 0.06131 0.05238 = 0.05100 0.01716 -0.01948 -0.02149 I2 6 0.217546 0.178622 0.063730 11.00000 0.04389 0.04997 = 0.04464 0.00579 -0.00753 -0.01289 CU1 7 0.069540 0.068964 0.020659 11.00000 0.04058 0.04854 = 0.04076 0.00361 -0.00285 -0.01022 MOLE 3 C34 1 0.669862 0.522651 1.055387 10.33000 0.06252 0.02173 = 0.16861 0.03294 0.03300 -0.02013 AFIX 23 H34A 2 0.730480 0.562677 1.074046 10.33000 -1.20000 H34B 2 0.633004 0.561886 0.990555 10.33000 -1.20000 AFIX 0 CL1 8 0.740462 0.382563 1.023575 10.33000 0.08533 0.09861 = 0.08059 -0.01039 -0.00390 -0.02567 CL2 8 0.570533 0.531816 1.152871 10.33000 0.10413 0.16687 = 0.22028 -0.12543 0.04040 -0.05667 HKLF 4 REM DIRDIF output for 02SRC191 in P-1 REM R1 = 0.0574 for 4004 Fo > 4sig(Fo) and 0.1092 for all 6303 data REM 390 parameters refined using 0 restraints END WGHT 0.0547 7.4406 REM Highest difference peak 1.366, deepest hole -0.782, 1-sigma level 0.176 Q1 1 0.0995 -0.1576 0.0746 11.00000 0.05 1.37 Q2 1 0.5000 0.5000 1.0000 10.50000 0.05 1.36 Q3 1 0.5003 0.5881 1.2543 11.00000 0.05 1.35 Q4 1 -0.0604 0.2705 0.3364 11.00000 0.05 1.29 Q5 1 0.2485 0.1409 0.0043 11.00000 0.05 1.28 Q6 1 0.1952 0.3666 0.6055 11.00000 0.05 1.10 Q7 1 -0.0756 -0.0436 0.3889 11.00000 0.05 1.00 Q8 1 0.1515 -0.1944 -0.0086 11.00000 0.05 0.90 Q9 1 0.7676 0.0014 0.4083 11.00000 0.05 0.84 Q10 1 0.5025 0.5881 0.6241 11.00000 0.05 0.83