TITL DIRDIF output for 02SRC222 CELL 0.71073 9.3727 19.1440 20.2492 90.000 101.414 90.000 ZERR 8.00 0.0009 0.0015 0.0019 0.000 0.000 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O F PD UNIT 120 160 16 24 24 8 MERG 2 OMIT -3.00 55.00 OMIT 1 8 5 OMIT -2 0 16 OMIT 4 2 12 ISOR 0.0001 $C $N $O FMAP 2 PLAN 10 SIZE 0.00 0.01 0.32 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 44.843800 EXTI 0.000231 FVAR 0.08942 C1 1 0.181871 0.258887 0.331433 11.00000 0.01279 0.01285 = 0.01311 0.00003 0.00249 0.00006 AFIX 23 H1A 2 0.274844 0.233276 0.334987 11.00000 -1.20000 H1B 2 0.104199 0.224189 0.332818 11.00000 -1.20000 AFIX 0 C2 1 0.192845 0.307632 0.390488 11.00000 0.01696 0.01692 = 0.01690 0.00001 0.00321 0.00025 AFIX 23 H2A 2 0.218664 0.280763 0.432950 11.00000 -1.20000 H2B 2 0.270820 0.342280 0.389526 11.00000 -1.20000 AFIX 0 C3 1 0.024597 0.384068 0.326479 11.00000 0.01921 0.01909 = 0.01930 -0.00003 0.00367 -0.00005 AFIX 23 H3A 2 0.103029 0.418724 0.326562 11.00000 -1.20000 H3B 2 -0.067914 0.409789 0.324105 11.00000 -1.20000 AFIX 0 C4 1 0.012671 0.337020 0.265136 11.00000 0.01718 0.01711 = 0.01712 0.00002 0.00341 0.00009 AFIX 23 H4A 2 -0.069325 0.304118 0.263840 11.00000 -1.20000 H4B 2 -0.008572 0.365910 0.223802 11.00000 -1.20000 AFIX 0 C5 1 0.017263 0.118874 0.257834 11.00000 0.02252 0.02261 = 0.02276 0.00003 0.00435 -0.00008 C6 1 0.025641 0.048058 0.291640 11.00000 0.03277 0.03274 = 0.03287 0.00011 0.00657 0.00006 C7 1 0.233692 0.158553 0.073827 11.00000 0.02763 0.02789 = 0.02773 -0.00021 0.00563 -0.00006 AFIX 137 H7A 2 0.217332 0.134893 0.030058 11.00000 -1.50000 H7B 2 0.289974 0.128013 0.108248 11.00000 -1.50000 H7C 2 0.287685 0.201973 0.071218 11.00000 -1.50000 AFIX 0 C8 1 0.013295 0.106328 0.094445 11.00000 0.03542 0.03553 = 0.03544 -0.00003 0.00719 0.00010 AFIX 137 H8A 2 -0.074469 0.113689 0.113018 11.00000 -1.50000 H8B 2 0.077998 0.073475 0.123083 11.00000 -1.50000 H8C 2 -0.014006 0.087170 0.048808 11.00000 -1.50000 AFIX 0 C9 1 0.005226 0.221547 0.040312 11.00000 0.02324 0.02357 = 0.02316 -0.00012 0.00469 -0.00008 AFIX 23 H9A 2 0.013377 0.205110 -0.005149 11.00000 -1.20000 H9B 2 -0.098709 0.219946 0.043608 11.00000 -1.20000 AFIX 0 C10 1 0.057747 0.292317 0.049754 11.00000 0.01544 0.01566 = 0.01570 -0.00008 0.00355 0.00021 C11 1 0.051034 0.342101 -0.000722 11.00000 0.02179 0.02198 = 0.02169 -0.00008 0.00430 -0.00002 AFIX 43 H11 2 0.015070 0.329334 -0.046314 11.00000 -1.20000 AFIX 0 C12 1 0.094902 0.408229 0.014222 11.00000 0.02302 0.02310 = 0.02289 0.00015 0.00464 0.00026 AFIX 43 H12 2 0.086867 0.441677 -0.020978 11.00000 -1.20000 AFIX 0 C13 1 0.152406 0.428808 0.080912 11.00000 0.02124 0.02141 = 0.02138 -0.00008 0.00415 0.00013 AFIX 43 H13 2 0.181556 0.475795 0.090845 11.00000 -1.20000 AFIX 0 C14 1 0.165847 0.379492 0.131849 11.00000 0.01965 0.01970 = 0.01959 0.00008 0.00406 0.00006 AFIX 43 H14 2 0.208261 0.392138 0.176817 11.00000 -1.20000 AFIX 0 C15 1 0.117243 0.311332 0.117238 11.00000 0.00895 0.00918 = 0.00936 -0.00010 0.00213 0.00003 C16 1 -0.310683 0.256474 -0.167966 11.00000 0.01468 0.01457 = 0.01463 0.00002 0.00272 -0.00006 AFIX 23 H16A 2 -0.213178 0.234655 -0.161806 11.00000 -1.20000 H16B 2 -0.378891 0.221702 -0.155454 11.00000 -1.20000 AFIX 0 C17 1 -0.304010 0.319397 -0.122946 11.00000 0.02315 0.02332 = 0.02325 -0.00007 0.00460 -0.00007 AFIX 23 H17A 2 -0.269302 0.304945 -0.075544 11.00000 -1.20000 H17B 2 -0.233239 0.353330 -0.134633 11.00000 -1.20000 AFIX 0 C18 1 -0.491137 0.374349 -0.198483 11.00000 0.03098 0.03108 = 0.03091 0.00003 0.00607 0.00010 AFIX 23 H18A 2 -0.421119 0.408889 -0.209810 11.00000 -1.20000 H18B 2 -0.587294 0.397406 -0.203856 11.00000 -1.20000 AFIX 0 C19 1 -0.502007 0.313802 -0.246385 11.00000 0.01939 0.01942 = 0.01936 -0.00002 0.00386 0.00007 AFIX 23 H19A 2 -0.576730 0.280678 -0.237098 11.00000 -1.20000 H19B 2 -0.533026 0.330930 -0.293158 11.00000 -1.20000 AFIX 0 C20 1 -0.452800 0.098732 -0.206860 11.00000 0.01471 0.01472 = 0.01482 0.00004 0.00271 -0.00013 C21 1 -0.420832 0.033067 -0.161297 11.00000 0.03246 0.03232 = 0.03259 0.00004 0.00634 0.00001 C22 1 -0.248483 0.109530 -0.403892 11.00000 0.02229 0.02223 = 0.02234 -0.00003 0.00443 0.00007 AFIX 137 H22A 2 -0.256617 0.076549 -0.441466 11.00000 -1.50000 H22B 2 -0.180863 0.090907 -0.364667 11.00000 -1.50000 H22C 2 -0.212034 0.154411 -0.416934 11.00000 -1.50000 AFIX 0 C23 1 -0.449869 0.051445 -0.370936 11.00000 0.02583 0.02585 = 0.02581 -0.00011 0.00517 0.00012 AFIX 137 H23A 2 -0.544702 0.057247 -0.358154 11.00000 -1.50000 H23B 2 -0.381318 0.030120 -0.333537 11.00000 -1.50000 H23C 2 -0.460532 0.021226 -0.410676 11.00000 -1.50000 AFIX 0 C24 1 -0.491946 0.151692 -0.445157 11.00000 0.01733 0.01762 = 0.01747 0.00004 0.00343 -0.00005 AFIX 23 H24A 2 -0.479804 0.127681 -0.486995 11.00000 -1.20000 H24B 2 -0.594581 0.146463 -0.440509 11.00000 -1.20000 AFIX 0 C25 1 -0.456283 0.226387 -0.449108 11.00000 0.01746 0.01776 = 0.01777 -0.00023 0.00367 -0.00003 C26 1 -0.476231 0.264024 -0.508602 11.00000 0.02172 0.02203 = 0.02188 -0.00015 0.00439 -0.00001 AFIX 43 H26 2 -0.512400 0.241430 -0.550327 11.00000 -1.20000 AFIX 0 C27 1 -0.443968 0.333523 -0.507320 11.00000 0.01956 0.01971 = 0.01939 0.00036 0.00401 0.00014 AFIX 43 H27 2 -0.459713 0.358736 -0.548534 11.00000 -1.20000 AFIX 0 C28 1 -0.388936 0.368588 -0.447830 11.00000 0.02240 0.02231 = 0.02279 0.00006 0.00454 -0.00008 AFIX 43 H28 2 -0.368580 0.417214 -0.447488 11.00000 -1.20000 AFIX 0 C29 1 -0.364584 0.329405 -0.388275 11.00000 0.01468 0.01499 = 0.01460 -0.00024 0.00299 0.00001 AFIX 43 H29 2 -0.324257 0.351871 -0.346962 11.00000 -1.20000 AFIX 0 C30 1 -0.397190 0.259504 -0.387733 11.00000 0.01316 0.01323 = 0.01299 0.00011 0.00273 -0.00004 N1 3 0.149279 0.296595 0.266152 11.00000 0.01026 0.00985 = 0.00972 -0.00033 0.00185 0.00015 N2 3 0.090719 0.174966 0.092028 11.00000 0.01645 0.01651 = 0.01620 -0.00028 0.00346 0.00012 N3 3 -0.360050 0.276879 -0.239729 11.00000 0.01767 0.01777 = 0.01721 -0.00009 0.00337 0.00060 N4 3 -0.394685 0.119774 -0.386531 11.00000 0.01286 0.01271 = 0.01252 0.00016 0.00250 0.00003 O1 4 0.055951 0.343528 0.388403 11.00000 0.02207 0.02262 = 0.02218 0.00019 0.00464 0.00031 O2 4 0.131540 0.135880 0.239847 11.00000 0.01712 0.01716 = 0.01745 0.00058 0.00371 -0.00029 O3 4 -0.097661 0.152966 0.253007 11.00000 0.03121 0.03166 = 0.03184 -0.00022 0.00648 0.00017 O4 4 -0.444548 0.352739 -0.129430 11.00000 0.02448 0.02485 = 0.02461 -0.00003 0.00496 0.00028 O5 4 -0.350143 0.114876 -0.233677 11.00000 0.01936 0.01888 = 0.01925 0.00030 0.00426 -0.00016 O6 4 -0.573809 0.124467 -0.210108 11.00000 0.02946 0.03012 = 0.02991 0.00033 0.00625 0.00025 F1 5 0.068324 0.054376 0.355647 11.00000 0.25637 0.04256 = 0.01630 0.01778 0.02284 0.03211 F2 5 -0.107558 0.019840 0.282602 11.00000 0.07795 0.04020 = 0.16670 0.01502 0.06998 -0.00700 F3 5 0.106122 0.002685 0.268632 11.00000 0.05069 0.03609 = 0.04426 -0.00158 0.01498 0.01232 F4 5 -0.525618 0.014804 -0.131968 11.00000 0.07444 0.08530 = 0.13739 0.06723 0.06526 0.01938 F5 5 -0.309572 0.045344 -0.109652 11.00000 0.10161 0.04874 = 0.03675 0.01869 -0.00605 0.00600 F6 5 -0.377767 -0.021178 -0.191028 11.00000 0.12360 0.01273 = 0.05271 0.00222 0.02834 0.01929 PD1 6 0.123238 0.231368 0.181155 11.00000 0.01374 0.02330 = 0.01167 -0.00317 0.00397 -0.00038 PD2 6 -0.376050 0.194412 -0.309662 11.00000 0.01416 0.02338 = 0.01420 0.00223 0.00343 0.00050 HKLF 4 1.0 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 1.00 REM DIRDIF output for 02SRC222 REM R1 = 0.0535 for 1940 Fo > 4sig(Fo) and 0.0682 for all 2323 data REM 438 parameters refined using 240 restraints END WGHT 0.0000 44.3102 REM Highest difference peak 0.546, deepest hole -0.643, 1-sigma level 0.090 Q1 1 -0.4492 0.3586 -0.0635 11.00000 0.05 0.55 Q2 1 -0.2801 0.3036 -0.2515 11.00000 0.05 0.49 Q3 1 0.1191 0.2843 -0.0783 11.00000 0.05 0.49 Q4 1 -0.5464 -0.0135 -0.1903 11.00000 0.05 0.47 Q5 1 0.2285 0.3271 0.2586 11.00000 0.05 0.46 Q6 1 0.0564 0.3595 0.4490 11.00000 0.05 0.41 Q7 1 -0.3491 0.1176 -0.2968 11.00000 0.05 0.41 Q8 1 -0.3774 0.2184 -0.0880 11.00000 0.05 0.41 Q9 1 0.1276 0.3032 0.1610 11.00000 0.05 0.40 Q10 1 -0.4475 0.4163 -0.5645 11.00000 0.05 0.39