TITL 2007src1055 in P-1 CELL 0.71073 5.3732 13.4962 15.8088 95.389 98.498 101.201 ZERR 4.00 0.0001 0.0004 0.0005 0.001 0.002 0.002 LATT 1 SFAC C H N O UNIT 56 60 4 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 EQIV $1 -x+1, -y+1, -z+2 EQIV $2 -x, -y+2, -z+1 HTAB N1 O1_$1 HTAB N101 O101_$2 SIZE 0.06 0.08 0.85 ACTA HTAB 2.00000 BOND $H L.S. 10 TEMP -153.00 WGHT 0.008200 1.513100 FVAR 0.78295 MOLE 1 C1 1 0.871058 0.677437 0.932775 11.00000 0.02172 0.02616 = 0.01667 0.00320 0.00098 0.00400 C2 1 0.866478 0.778038 0.955459 11.00000 0.02832 0.02879 = 0.02266 0.00019 0.00334 0.00903 AFIX 43 H2 2 0.747037 0.796554 0.989471 11.00000 -1.20000 AFIX 0 C3 1 1.043421 0.851777 0.926727 11.00000 0.03448 0.02355 = 0.02170 0.00169 -0.00024 0.00504 AFIX 43 H3 2 1.044142 0.921835 0.940841 11.00000 -1.20000 AFIX 0 C4 1 1.217437 0.823920 0.877992 11.00000 0.02880 0.02404 = 0.02626 0.00421 0.00268 -0.00120 AFIX 43 H4 2 1.337719 0.875080 0.859346 11.00000 -1.20000 AFIX 0 C5 1 1.218882 0.721662 0.855795 11.00000 0.02435 0.02855 = 0.02290 0.00333 0.00560 0.00161 AFIX 43 H5 2 1.341858 0.703648 0.823108 11.00000 -1.20000 AFIX 0 C6 1 1.041043 0.645904 0.881302 11.00000 0.02134 0.02590 = 0.01572 0.00242 0.00051 0.00310 C7 1 0.982962 0.533022 0.870537 11.00000 0.01918 0.02329 = 0.01527 0.00271 0.00255 0.00107 C8 1 0.773266 0.504024 0.922815 11.00000 0.02068 0.02995 = 0.01413 0.00438 0.00365 0.00495 C9 1 1.074602 0.464933 0.821909 11.00000 0.01867 0.02531 = 0.01977 0.00270 0.00297 0.00078 C10 1 1.258749 0.494965 0.761105 11.00000 0.02810 0.02898 = 0.03181 -0.00069 0.01499 0.00113 AFIX 23 H10A 2 1.418252 0.469906 0.777617 11.00000 -1.20000 H10B 2 1.305312 0.570110 0.764995 11.00000 -1.20000 AFIX 0 C11 1 1.134766 0.449813 0.668247 11.00000 0.03077 0.02816 = 0.02405 0.00503 0.00988 0.01048 AFIX 23 H11A 2 0.982719 0.478999 0.650383 11.00000 -1.20000 H11B 2 1.259377 0.468189 0.629079 11.00000 -1.20000 AFIX 0 C12 1 1.052579 0.334510 0.660811 11.00000 0.02314 0.02724 = 0.02241 0.00143 0.00401 0.00660 AFIX 23 H12A 2 1.206676 0.304737 0.672787 11.00000 -1.20000 H12B 2 0.964000 0.307427 0.601324 11.00000 -1.20000 AFIX 0 C13 1 0.872454 0.303802 0.724255 11.00000 0.02310 0.02124 = 0.02876 0.00172 0.00644 0.00452 AFIX 23 H13A 2 0.831863 0.228687 0.721472 11.00000 -1.20000 H13B 2 0.709252 0.326249 0.707589 11.00000 -1.20000 AFIX 0 C14 1 0.993618 0.351147 0.817418 11.00000 0.02621 0.02489 = 0.02319 0.00459 0.00823 0.00621 AFIX 23 H14A 2 0.867125 0.334241 0.856244 11.00000 -1.20000 H14B 2 1.145222 0.322401 0.836913 11.00000 -1.20000 AFIX 0 N1 3 0.714464 0.591960 0.955403 11.00000 0.02169 0.02678 = 0.02258 0.00191 0.00934 0.00381 AFIX 43 H1 2 0.593088 0.594690 0.986788 11.00000 -1.20000 AFIX 0 O1 4 0.662090 0.418782 0.934820 11.00000 0.02743 0.02599 = 0.02421 0.00488 0.01089 0.00265 MOLE 2 C101 1 0.343344 1.035849 0.688033 11.00000 0.01768 0.01932 = 0.02868 0.00548 0.00472 0.00132 C102 1 0.313376 1.107154 0.752194 11.00000 0.02568 0.02322 = 0.03469 0.00491 0.01196 0.00477 AFIX 43 H102 2 0.180157 1.144127 0.743644 11.00000 -1.20000 AFIX 0 C103 1 0.484284 1.123132 0.829693 11.00000 0.03526 0.02280 = 0.03038 -0.00023 0.01210 0.00256 AFIX 43 H103 2 0.466868 1.171016 0.875317 11.00000 -1.20000 AFIX 0 C104 1 0.680444 1.069533 0.840884 11.00000 0.03086 0.02775 = 0.02273 0.00396 0.00307 0.00006 AFIX 43 H104 2 0.798203 1.082313 0.893736 11.00000 -1.20000 AFIX 0 C105 1 0.706892 0.997183 0.775561 11.00000 0.02326 0.02389 = 0.02577 0.00438 0.00253 0.00336 AFIX 43 H105 2 0.842532 0.961363 0.783796 11.00000 -1.20000 AFIX 0 C106 1 0.534233 0.977857 0.698605 11.00000 0.01903 0.01901 = 0.02516 0.00552 0.00490 0.00166 C107 1 0.506982 0.911141 0.615988 11.00000 0.01770 0.01915 = 0.02319 0.00729 0.00301 0.00025 C108 1 0.294844 0.941093 0.556804 11.00000 0.01825 0.01710 = 0.02732 0.00671 0.00419 0.00225 C109 1 0.625090 0.834658 0.594965 11.00000 0.01956 0.01955 = 0.02329 0.00578 0.00150 0.00212 C110 1 0.803441 0.794588 0.660316 11.00000 0.02785 0.02331 = 0.02742 0.00376 -0.00381 0.00661 AFIX 23 H11C 2 0.798364 0.826196 0.718966 11.00000 -1.20000 H11D 2 0.982116 0.813765 0.649324 11.00000 -1.20000 AFIX 0 C111 1 0.726066 0.678804 0.655619 11.00000 0.03096 0.02300 = 0.02686 0.00632 0.00032 0.00753 AFIX 23 H11E 2 0.855152 0.654431 0.695214 11.00000 -1.20000 H11F 2 0.557916 0.660398 0.674952 11.00000 -1.20000 AFIX 0 C112 1 0.706206 0.626128 0.564637 11.00000 0.02809 0.02125 = 0.02995 0.00551 0.00245 0.00711 AFIX 23 H11G 2 0.649187 0.551648 0.563541 11.00000 -1.20000 H11H 2 0.877369 0.639548 0.546770 11.00000 -1.20000 AFIX 0 C113 1 0.514402 0.665269 0.501982 11.00000 0.02454 0.02403 = 0.02365 0.00290 0.00427 0.00600 AFIX 23 H11I 2 0.340415 0.646628 0.517080 11.00000 -1.20000 H11J 2 0.508173 0.632705 0.442704 11.00000 -1.20000 AFIX 0 C114 1 0.591356 0.780961 0.505179 11.00000 0.02448 0.02101 = 0.02323 0.00770 0.00409 0.00525 AFIX 23 H11K 2 0.754587 0.798595 0.482638 11.00000 -1.20000 H11L 2 0.457182 0.804938 0.467446 11.00000 -1.20000 AFIX 0 N101 3 0.202967 1.010579 0.604574 11.00000 0.01899 0.02320 = 0.02972 0.00592 0.00246 0.00723 AFIX 43 H101 2 0.070688 1.036520 0.585150 11.00000 -1.20000 AFIX 0 O101 4 0.205889 0.909243 0.480315 11.00000 0.02409 0.02607 = 0.02549 0.00502 -0.00138 0.00626 HKLF 4 REM 2007src1055 in P-1 REM R1 = 0.0660 for 3778 Fo > 4sig(Fo) and 0.0940 for all 4997 data REM 289 parameters refined using 0 restraints END WGHT 0.0002 1.4931 REM Highest difference peak 0.328, deepest hole -0.235, 1-sigma level 0.058 Q1 1 0.5000 0.9255 0.6603 11.00000 0.05 0.33 Q2 1 0.6966 0.8177 0.6394 11.00000 0.05 0.26 Q3 1 1.1664 0.5076 0.7922 11.00000 0.05 0.25 Q4 1 0.7376 0.5259 0.5576 11.00000 0.05 0.22 Q5 1 0.8412 0.2143 0.6022 11.00000 0.05 0.22 Q6 1 0.6521 1.0055 0.7222 11.00000 0.05 0.22 Q7 1 0.6434 1.0570 0.9055 11.00000 0.05 0.22 Q8 1 0.5417 0.3474 0.6957 11.00000 0.05 0.21 Q9 1 0.5395 1.1847 0.8754 11.00000 0.05 0.21 Q10 1 1.2890 0.2363 0.6612 11.00000 0.05 0.21