TITL Co110 in P-1 #2 CELL 0.71073 7.9999 9.3718 14.7362 82.625 81.527 81.726 ZERR 2 0.0002 0.0003 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H N O F S Co UNIT 32 32 8 8 12 4 2 L.S. 4 PLAN 5 BOND FMAP 2.0 WGHT 0.037600 0.579900 FVAR 0.43450 CO 7 0.098916 0.205438 0.244647 11.00000 0.01565 0.01883 = 0.01150 -0.00482 -0.00034 0.00174 S21 6 0.465868 0.036842 0.191029 11.00000 0.01587 0.02008 = 0.01634 -0.00578 -0.00118 0.00194 F21 5 0.412406 -0.197664 0.124194 11.00000 0.05055 0.03570 = 0.03668 -0.01720 0.00121 -0.01614 F22 5 0.596491 -0.237195 0.220851 11.00000 0.02130 0.02328 = 0.06944 -0.00392 -0.00140 0.00584 F23 5 0.329128 -0.193343 0.269772 11.00000 0.02547 0.03061 = 0.03583 0.00409 0.00633 -0.00371 O21 4 0.606671 0.053662 0.119291 11.00000 0.01780 0.02650 = 0.02576 -0.00463 0.00153 -0.00085 O22 4 0.481356 0.060545 0.283421 11.00000 0.02593 0.03060 = 0.01992 -0.00880 -0.00718 0.00603 N21 3 0.290650 0.112101 0.163490 11.00000 0.01909 0.02866 = 0.01263 -0.00661 -0.00083 0.00631 N22 3 0.001582 0.268309 0.123265 11.00000 0.01740 0.01995 = 0.01528 -0.00295 -0.00301 0.00009 C21 1 0.450364 -0.158360 0.202312 11.00000 0.01886 0.02419 = 0.02820 -0.00469 0.00131 0.00010 C22 1 0.271983 0.132788 0.064302 11.00000 0.02964 0.05802 = 0.01293 -0.00942 -0.00398 0.01603 AFIX 23 H22A 2 0.277790 0.039096 0.041851 11.00000 -1.20000 H22B 2 0.364566 0.181600 0.030028 11.00000 -1.20000 AFIX 0 C23 1 0.104027 0.221824 0.048876 11.00000 0.02218 0.02735 = 0.01608 -0.00405 -0.00299 -0.00056 C24 1 0.058781 0.252479 -0.039377 11.00000 0.03326 0.03947 = 0.01553 -0.00417 -0.00321 -0.00216 AFIX 43 H24 2 0.130919 0.218030 -0.089504 11.00000 -1.20000 AFIX 0 C25 1 -0.095686 0.335288 -0.051681 11.00000 0.03585 0.03792 = 0.02178 0.00550 -0.01383 -0.00792 AFIX 43 H25 2 -0.128300 0.358196 -0.110372 11.00000 -1.20000 AFIX 0 C26 1 -0.200974 0.383558 0.024464 11.00000 0.02579 0.02935 = 0.03409 0.00335 -0.01398 0.00059 AFIX 43 H26 2 -0.305080 0.439288 0.017137 11.00000 -1.20000 AFIX 0 C27 1 -0.151199 0.348806 0.111675 11.00000 0.02004 0.02133 = 0.02575 0.00018 -0.00465 -0.00141 C28 1 -0.260344 0.394221 0.197271 11.00000 0.02440 0.03901 = 0.03275 -0.00597 -0.00295 0.01344 AFIX 137 H28A 2 -0.286054 0.309677 0.238205 11.00000 -1.50000 H28B 2 -0.364369 0.449727 0.181140 11.00000 -1.50000 H28C 2 -0.200603 0.452384 0.227360 11.00000 -1.50000 AFIX 0 S11 6 0.193283 0.474446 0.323354 11.00000 0.02126 0.01818 = 0.01539 -0.00333 -0.00392 0.00042 F11 5 0.300047 0.416362 0.486157 11.00000 0.03642 0.03642 = 0.01787 -0.00649 -0.00792 0.00375 F12 5 0.457411 0.545920 0.386262 11.00000 0.04690 0.03497 = 0.04594 0.00499 -0.02557 -0.01880 F13 5 0.469555 0.317064 0.378151 11.00000 0.02592 0.03402 = 0.03060 -0.00814 -0.00683 0.00787 O11 4 0.090882 0.599042 0.359139 11.00000 0.03060 0.01855 = 0.02634 -0.00472 -0.00469 0.00351 O12 4 0.283040 0.487729 0.231255 11.00000 0.02559 0.02644 = 0.01698 -0.00050 -0.00240 -0.00307 N11 3 0.101945 0.334811 0.339283 11.00000 0.01936 0.02094 = 0.01364 -0.00557 0.00047 -0.00120 N12 3 -0.059766 0.107462 0.346843 11.00000 0.01627 0.02013 = 0.01575 -0.00192 -0.00323 0.00081 C11 1 0.365135 0.436193 0.397185 11.00000 0.02624 0.02240 = 0.02062 -0.00313 -0.00619 -0.00196 C12 1 -0.028216 0.318331 0.420927 11.00000 0.02295 0.02550 = 0.01734 -0.00852 0.00372 0.00019 AFIX 23 H12A 2 -0.118990 0.398771 0.417967 11.00000 -1.20000 H12B 2 0.022578 0.318870 0.476707 11.00000 -1.20000 AFIX 0 C13 1 -0.099431 0.177879 0.423218 11.00000 0.01597 0.02506 = 0.01693 -0.00326 -0.00237 0.00209 C14 1 -0.204020 0.125080 0.500260 11.00000 0.02032 0.03529 = 0.01541 -0.00068 -0.00113 0.00244 AFIX 43 H14 2 -0.229421 0.174970 0.552220 11.00000 -1.20000 AFIX 0 C15 1 -0.269615 -0.002786 0.498344 11.00000 0.01943 0.04173 = 0.02267 0.00921 -0.00258 -0.00540 AFIX 43 H15 2 -0.339868 -0.040306 0.549127 11.00000 -1.20000 AFIX 0 C16 1 -0.229470 -0.074797 0.419664 11.00000 0.02369 0.03048 = 0.02952 0.00696 -0.01075 -0.00797 AFIX 43 H16 2 -0.272914 -0.161017 0.417598 11.00000 -1.20000 AFIX 0 C17 1 -0.124891 -0.018229 0.344422 11.00000 0.01703 0.02382 = 0.02392 0.00126 -0.00938 -0.00067 C18 1 -0.079689 -0.087497 0.256164 11.00000 0.02460 0.02336 = 0.02958 -0.00524 -0.00988 -0.00240 AFIX 137 H18A 2 -0.142648 -0.032833 0.209733 11.00000 -1.50000 H18C 2 -0.107691 -0.185006 0.266396 11.00000 -1.50000 H18B 2 0.040174 -0.088941 0.235933 11.00000 -1.50000 HKLF 4 REM Co110 in P-1 #2 REM R1 = 0.0312 for 4121 Fo > 4sig(Fo) and 0.0410 for all 4897 data REM 300 parameters refined using 0 restraints END WGHT 0.0376 0.5789 REM Highest difference peak 0.635, deepest hole -0.377, 1-sigma level 0.069 Q1 1 0.2829 0.4569 0.3627 11.00000 0.05 0.63 Q2 1 0.0281 0.1439 0.2968 11.00000 0.05 0.48 Q3 1 -0.0096 0.1781 0.2352 11.00000 0.05 0.48 Q4 1 0.0550 0.2536 0.1774 11.00000 0.05 0.45 Q5 1 0.3623 0.0538 0.1741 11.00000 0.05 0.39