TITL 00SRC137 in P-1 CELL 0.71073 11.5628 12.1797 14.6529 80.292 72.282 81.472 ZERR 4.00 0.0005 0.0005 0.0008 0.002 0.002 0.002 LATT 1 SFAC C H N O FE UNIT 92 76 12 8 4 MERG 2 SHEL 7 0.84 FMAP 2 PLAN 20 SIZE 0.05 0.05 0.07 ACTA BOND $H L.S. 10 TEMP -123.00 WGHT 0.044000 FVAR 0.12075 FE2 5 0.748682 0.041235 0.486522 11.00000 0.06322 0.05110 = 0.05106 -0.00414 -0.02178 -0.00565 N5 3 0.887277 0.503435 0.383866 11.00000 0.04735 0.05866 = 0.05052 -0.00628 -0.01221 -0.00430 N4 3 0.785259 0.351881 0.461278 11.00000 0.03791 0.05483 = 0.07502 -0.00144 -0.01403 -0.00392 AFIX 43 H4 2 0.859028 0.318008 0.457232 11.00000 -1.20000 AFIX 0 O3 4 0.585298 0.329118 0.528696 11.00000 0.05045 0.06357 = 0.08707 0.01423 -0.00867 0.00321 O4 4 1.007796 0.754857 0.163318 11.00000 0.08155 0.05760 = 0.08466 0.01175 -0.03928 -0.01284 N6 3 1.013190 0.635175 0.302682 11.00000 0.05654 0.06861 = 0.06396 -0.00312 -0.02761 -0.01776 AFIX 43 H6 2 1.058923 0.611940 0.341836 11.00000 -1.20000 AFIX 0 C35 1 0.691438 0.291126 0.513453 11.00000 0.04530 0.06130 = 0.05571 -0.01715 -0.01549 -0.00153 C36 1 0.779771 0.461589 0.413032 11.00000 0.04504 0.04761 = 0.05621 -0.00842 -0.00937 0.00762 C34 1 0.844614 0.115376 0.549701 11.00000 0.05699 0.05375 = 0.05994 -0.01328 -0.02358 -0.00055 AFIX 43 H34 2 0.921106 0.143831 0.518566 11.00000 -1.20000 AFIX 0 C37 1 0.675950 0.520314 0.396481 11.00000 0.05076 0.05267 = 0.05813 -0.00546 -0.01798 0.00256 AFIX 43 H37 2 0.600271 0.488855 0.419399 11.00000 -1.20000 AFIX 0 C40 1 0.892183 0.605528 0.333414 11.00000 0.05444 0.05634 = 0.05581 -0.01464 -0.01399 -0.01109 C33 1 0.725764 0.176032 0.555795 11.00000 0.05788 0.04871 = 0.04927 -0.00895 -0.01418 -0.00694 C39 1 0.794568 0.669903 0.312790 11.00000 0.05702 0.04987 = 0.06246 -0.00964 -0.01579 -0.00223 AFIX 43 H39 2 0.802368 0.742418 0.276937 11.00000 -1.20000 AFIX 0 C42 1 1.201607 0.684037 0.190288 11.00000 0.05734 0.05483 = 0.07185 -0.00546 -0.01161 -0.01205 C24 1 0.741310 0.097487 0.349676 11.00000 0.09086 0.05939 = 0.05296 0.00580 -0.03335 -0.01715 AFIX 43 H24 2 0.732816 0.173758 0.322584 11.00000 -1.20000 AFIX 0 C38 1 0.684281 0.626204 0.345711 11.00000 0.04544 0.06189 = 0.07360 -0.00873 -0.02330 0.01136 AFIX 43 H38 2 0.613645 0.669022 0.333472 11.00000 -1.20000 AFIX 0 C26 1 0.822561 -0.073084 0.394824 11.00000 0.09275 0.07511 = 0.06440 -0.02689 -0.03776 0.01744 AFIX 43 H26 2 0.879632 -0.135234 0.404708 11.00000 -1.20000 AFIX 0 C32 1 0.637717 0.101548 0.607281 11.00000 0.05759 0.07304 = 0.04532 0.00276 -0.01626 -0.01140 AFIX 43 H32 2 0.551715 0.118146 0.621033 11.00000 -1.20000 AFIX 0 C30 1 0.826772 0.007937 0.597605 11.00000 0.09209 0.05252 = 0.06157 -0.00554 -0.03939 0.00285 AFIX 43 H30 2 0.889307 -0.050113 0.604635 11.00000 -1.20000 AFIX 0 C28 1 0.644589 0.033482 0.397703 11.00000 0.06378 0.07575 = 0.05730 -0.00025 -0.03249 -0.01387 AFIX 43 H28 2 0.560121 0.058152 0.409182 11.00000 -1.20000 AFIX 0 C27 1 0.695315 -0.073951 0.425830 11.00000 0.09597 0.06178 = 0.06710 -0.00811 -0.03044 -0.01800 AFIX 43 H27 2 0.651667 -0.135824 0.459597 11.00000 -1.20000 AFIX 0 C31 1 0.699063 -0.000487 0.634354 11.00000 0.09339 0.06104 = 0.04070 0.00338 -0.01522 -0.01108 AFIX 43 H31 2 0.661846 -0.064651 0.671081 11.00000 -1.20000 AFIX 0 C41 1 1.064676 0.697820 0.215856 11.00000 0.06463 0.04784 = 0.07051 -0.00347 -0.02277 -0.01516 C25 1 0.852946 0.032695 0.347259 11.00000 0.07872 0.07506 = 0.05103 -0.00216 -0.02341 -0.00845 AFIX 43 H25 2 0.932480 0.055902 0.319172 11.00000 -1.20000 AFIX 0 C43 1 1.264008 0.678270 0.257262 11.00000 0.05629 0.17069 = 0.08868 -0.03905 -0.02201 -0.03179 AFIX 43 H43 2 1.220778 0.683801 0.323059 11.00000 -1.20000 AFIX 0 FE1 5 0.745213 0.946985 0.019281 11.00000 0.06945 0.05165 = 0.05931 -0.00859 -0.02976 0.00435 N1 3 0.875570 0.640975 0.057193 11.00000 0.06062 0.03851 = 0.06686 0.00064 -0.03308 -0.00619 AFIX 43 H1 2 0.925642 0.683665 0.065545 11.00000 -1.20000 AFIX 0 O1 4 0.723831 0.643634 -0.011476 11.00000 0.05946 0.06476 = 0.06158 -0.00421 -0.03175 -0.01073 N2 3 0.979840 0.505883 0.135547 11.00000 0.04546 0.04919 = 0.04781 -0.00512 -0.01328 -0.00039 C16 1 0.995088 0.404566 0.182779 11.00000 0.04465 0.05094 = 0.04668 -0.00929 -0.01183 0.00009 C13 1 0.799872 0.456459 0.113567 11.00000 0.04713 0.04937 = 0.06447 -0.00182 -0.02449 -0.00540 AFIX 43 H13 2 0.731563 0.476542 0.088806 11.00000 -1.20000 AFIX 0 C12 1 0.883290 0.531968 0.101899 11.00000 0.04905 0.03555 = 0.04917 -0.00160 -0.01686 -0.00075 C11 1 0.802064 0.692274 0.002126 11.00000 0.05302 0.05145 = 0.03852 -0.01367 -0.01536 0.01374 N3 3 1.100048 0.385648 0.213866 11.00000 0.04204 0.04854 = 0.05151 0.00746 -0.01023 -0.00237 AFIX 43 H3 2 1.160831 0.423242 0.177272 11.00000 -1.20000 AFIX 0 C17 1 1.123186 0.318459 0.291588 11.00000 0.05787 0.04219 = 0.05528 0.00089 -0.01601 0.01015 C15 1 0.915526 0.324270 0.198903 11.00000 0.06483 0.03728 = 0.06334 0.00042 -0.02400 0.00051 AFIX 43 H15 2 0.927734 0.252794 0.234287 11.00000 -1.20000 AFIX 0 C7 1 0.914967 0.875738 -0.041659 11.00000 0.05198 0.05909 = 0.06183 -0.00645 -0.01975 -0.00620 AFIX 43 H7 2 0.977302 0.853019 -0.010531 11.00000 -1.20000 AFIX 0 C8 1 0.823025 0.808975 -0.043577 11.00000 0.06227 0.04083 = 0.04504 -0.00678 -0.01642 0.00346 C9 1 0.750181 0.874919 -0.097340 11.00000 0.07300 0.05693 = 0.05662 -0.00033 -0.03785 0.00627 AFIX 43 H9 2 0.682223 0.852045 -0.110139 11.00000 -1.20000 AFIX 0 C14 1 0.818538 0.352474 0.161594 11.00000 0.07077 0.04871 = 0.05839 0.00256 -0.02275 -0.01952 AFIX 43 H14 2 0.763366 0.298782 0.169274 11.00000 -1.20000 AFIX 0 C18 1 1.247229 0.324795 0.302170 11.00000 0.06509 0.06067 = 0.04704 -0.00197 -0.02226 0.00149 C5 1 0.716929 1.066861 0.106000 11.00000 0.12143 0.08356 = 0.09187 -0.03851 -0.02907 -0.00999 AFIX 43 H5 2 0.764895 1.127433 0.094412 11.00000 -1.20000 AFIX 0 C19 1 1.260188 0.321890 0.392611 11.00000 0.10985 0.08091 = 0.05615 -0.00435 -0.02879 -0.01169 AFIX 43 H19 2 1.192044 0.314820 0.448501 11.00000 -1.20000 AFIX 0 C10 1 0.794467 0.981113 -0.129406 11.00000 0.11004 0.06575 = 0.04766 0.00615 -0.03550 -0.00359 AFIX 43 H10 2 0.762422 1.041853 -0.167564 11.00000 -1.20000 AFIX 0 C6 1 0.895413 0.979596 -0.093864 11.00000 0.10190 0.04877 = 0.06911 0.00697 -0.02779 -0.01535 AFIX 43 H6A 2 0.942755 1.040353 -0.104095 11.00000 -1.20000 AFIX 0 C2 1 0.569450 0.962383 0.107300 11.00000 0.08218 0.09473 = 0.08199 -0.02376 -0.02026 0.01038 AFIX 43 H2 2 0.499951 0.939127 0.097158 11.00000 -1.20000 AFIX 0 C22 1 1.461984 0.338357 0.231318 11.00000 0.08168 0.13810 = 0.08364 -0.01345 -0.05365 -0.01491 AFIX 43 H22 2 1.531038 0.343077 0.175959 11.00000 -1.20000 AFIX 0 C20 1 1.374673 0.329495 0.400371 11.00000 0.12718 0.08049 = 0.07731 -0.00002 -0.06098 -0.02372 AFIX 43 H20 2 1.384436 0.330018 0.462364 11.00000 -1.20000 AFIX 0 C3 1 0.647177 0.897602 0.157675 11.00000 0.09228 0.07892 = 0.05049 -0.00843 -0.01247 0.00673 AFIX 43 H3A 2 0.639557 0.822377 0.187343 11.00000 -1.20000 AFIX 0 C23 1 1.348198 0.333518 0.222124 11.00000 0.07818 0.08769 = 0.06552 -0.00520 -0.03239 -0.00664 AFIX 43 H23 2 1.338697 0.336213 0.159601 11.00000 -1.20000 AFIX 0 C4 1 0.736812 0.961948 0.156780 11.00000 0.10645 0.09256 = 0.06408 -0.01379 -0.03637 0.00064 AFIX 43 H4A 2 0.800964 0.938449 0.185888 11.00000 -1.20000 AFIX 0 C1 1 0.612980 1.067260 0.074827 11.00000 0.11539 0.07011 = 0.09342 -0.02445 -0.03061 0.03110 AFIX 43 H1A 2 0.578600 1.128055 0.038225 11.00000 -1.20000 AFIX 0 C21 1 1.474049 0.336271 0.321172 11.00000 0.08265 0.10211 = 0.10434 -0.00868 -0.05131 -0.01403 AFIX 43 H21 2 1.552154 0.339555 0.328724 11.00000 -1.20000 AFIX 0 O2 4 1.048602 0.260892 0.350438 11.00000 0.06479 0.06021 = 0.06973 0.01849 -0.01567 -0.00168 C47 1 1.266068 0.670558 0.097210 11.00000 0.09287 0.10170 = 0.06405 -0.00357 -0.01457 -0.00841 AFIX 43 H47 2 1.224149 0.673100 0.050178 11.00000 -1.20000 AFIX 0 C46 1 1.392954 0.653106 0.070911 11.00000 0.09581 0.13260 = 0.07208 0.00809 -0.00710 0.00327 AFIX 43 H46 2 1.438215 0.643645 0.006228 11.00000 -1.20000 AFIX 0 C45 1 1.450498 0.649867 0.138876 11.00000 0.06726 0.10988 = 0.11568 -0.00729 0.00006 -0.00175 AFIX 43 H45 2 1.537005 0.636873 0.122097 11.00000 -1.20000 AFIX 0 C44 1 1.387453 0.664663 0.229080 11.00000 0.06040 0.20206 = 0.12606 -0.05765 -0.01398 -0.02809 AFIX 43 H44 2 1.430171 0.665710 0.274941 11.00000 -1.20000 HKLF 4 REM 00SRC137 in P-1 REM R1 = 0.0664 for 2824 Fo > 4sig(Fo) and 0.1844 for all 6791 data REM 523 parameters refined using 0 restraints END WGHT 0.0439 0.0000 REM Highest difference peak 0.303, deepest hole -0.516, 1-sigma level 0.073 Q1 1 1.1291 0.7176 0.0665 11.00000 0.05 0.30 Q2 1 0.9536 -0.1232 0.3391 11.00000 0.05 0.30 Q3 1 0.7667 1.1441 -0.0589 11.00000 0.05 0.28 Q4 1 0.7327 -0.1531 0.5616 11.00000 0.05 0.26 Q5 1 0.9880 -0.1032 0.3852 11.00000 0.05 0.25 Q6 1 1.1466 0.4349 0.2085 11.00000 0.05 0.25 Q7 1 0.5081 0.1738 0.5881 11.00000 0.05 0.25 Q8 1 0.8241 -0.0856 0.4673 11.00000 0.05 0.25 Q9 1 0.7003 0.1340 0.4496 11.00000 0.05 0.25 Q10 1 0.7405 0.5551 0.0704 11.00000 0.05 0.25 Q11 1 0.5147 0.1762 0.5115 11.00000 0.05 0.24 Q12 1 1.1019 0.8211 0.1094 11.00000 0.05 0.24 Q13 1 0.6027 0.3766 0.4386 11.00000 0.05 0.24 Q14 1 0.6449 -0.0252 0.5165 11.00000 0.05 0.24 Q15 1 0.9439 -0.2325 0.3385 11.00000 0.05 0.24 Q16 1 1.3567 0.8074 0.2084 11.00000 0.05 0.23 Q17 1 1.0778 0.5605 0.3211 11.00000 0.05 0.23 Q18 1 0.8616 0.8080 0.2261 11.00000 0.05 0.23 Q19 1 0.9512 0.8362 0.1264 11.00000 0.05 0.23 Q20 1 0.7496 0.1658 0.5025 11.00000 0.05 0.23