TITL 00SRC400 in P2(1)/c CELL 0.71073 10.2730 16.4508 11.1879 90.000 96.538 90.000 ZERR 4.00 0.0003 0.0005 0.0004 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H FE BR UNIT 104 68 4 4 MERG 2 SHEL 7 0.84 FMAP 2 PLAN 20 SIZE 0.05 0.10 0.30 ACTA BOND $H L.S. 4 TEMP -123.00 WGHT 0.071700 3.574200 EXTI 0.002880 FVAR 0.20221 C1 1 1.466114 -0.392668 0.516540 11.00000 0.04662 0.02816 = 0.07078 0.01148 -0.00011 -0.00583 AFIX 43 H1 2 1.516567 -0.423372 0.577074 11.00000 -1.20000 AFIX 0 C2 1 1.370441 -0.335519 0.536247 11.00000 0.04472 0.03501 = 0.06587 0.00582 0.01370 -0.00932 AFIX 43 H2 2 1.345069 -0.319964 0.612025 11.00000 -1.20000 AFIX 0 C3 1 1.317503 -0.304609 0.421050 11.00000 0.02364 0.03744 = 0.06735 -0.00612 0.00031 -0.00118 AFIX 43 H3 2 1.249847 -0.265235 0.406968 11.00000 -1.20000 AFIX 0 C4 1 1.382639 -0.342419 0.333026 11.00000 0.04213 0.03882 = 0.05232 -0.00672 0.00551 -0.00741 AFIX 43 H4 2 1.367037 -0.332809 0.248884 11.00000 -1.20000 AFIX 0 C5 1 1.475677 -0.397385 0.390232 11.00000 0.05018 0.02511 = 0.07839 -0.00476 0.01091 -0.00742 AFIX 43 H5 2 1.533581 -0.431074 0.351944 11.00000 -1.20000 AFIX 0 C6 1 1.594802 -0.193729 0.356510 11.00000 0.03970 0.03123 = 0.04253 0.00291 0.00191 -0.01174 AFIX 43 H6 2 1.573282 -0.182091 0.273439 11.00000 -1.20000 AFIX 0 C7 1 1.692044 -0.248766 0.405233 11.00000 0.03115 0.03288 = 0.05741 -0.00258 0.01250 -0.00320 AFIX 43 H7 2 1.746752 -0.280731 0.360849 11.00000 -1.20000 AFIX 0 C8 1 1.693692 -0.247955 0.531150 11.00000 0.02977 0.03011 = 0.05946 0.00777 -0.00087 -0.00473 AFIX 43 H8 2 1.750629 -0.279236 0.586061 11.00000 -1.20000 AFIX 0 C9 1 1.597392 -0.193326 0.563065 11.00000 0.03667 0.03431 = 0.03470 -0.00099 0.00053 -0.00702 AFIX 43 H9 2 1.577972 -0.181755 0.642318 11.00000 -1.20000 AFIX 0 C10 1 1.533800 -0.158247 0.453250 11.00000 0.03505 0.02475 = 0.03644 0.00219 0.00228 -0.00815 C11 1 1.429614 -0.101423 0.444571 11.00000 0.04201 0.02616 = 0.03874 -0.00175 0.00092 -0.00688 C12 1 1.341016 -0.053997 0.437697 11.00000 0.04326 0.02394 = 0.03599 -0.00181 0.00395 -0.00445 C13 1 1.238733 0.004655 0.431593 11.00000 0.03527 0.02235 = 0.03042 0.00043 0.00271 -0.00348 C14 1 1.194852 0.035371 0.536713 11.00000 0.03816 0.02566 = 0.03033 0.00372 0.00113 -0.00841 C15 1 1.249830 0.007726 0.652710 11.00000 0.04605 0.03370 = 0.03471 0.00501 -0.00136 -0.00705 AFIX 43 H15 2 1.317829 -0.031695 0.658254 11.00000 -1.20000 AFIX 0 C16 1 1.207658 0.036145 0.754035 11.00000 0.05112 0.05273 = 0.02985 0.00881 -0.00352 -0.01995 AFIX 43 H16 2 1.245777 0.016919 0.830143 11.00000 -1.20000 AFIX 0 C17 1 1.106137 0.094896 0.747193 11.00000 0.05356 0.05832 = 0.02667 -0.00903 0.01307 -0.02120 AFIX 43 H17 2 1.075466 0.114084 0.819028 11.00000 -1.20000 AFIX 0 C18 1 1.052349 0.124000 0.639596 11.00000 0.04090 0.04152 = 0.04839 -0.00992 0.01326 -0.00925 AFIX 43 H18 2 0.985498 0.164067 0.637093 11.00000 -1.20000 AFIX 0 C19 1 1.094277 0.095584 0.530415 11.00000 0.03231 0.02630 = 0.03133 0.00072 0.00125 -0.00741 C20 1 1.042576 0.123272 0.415460 11.00000 0.03070 0.02512 = 0.04116 -0.00062 0.00466 -0.00090 C21 1 1.082428 0.092281 0.309316 11.00000 0.03531 0.02780 = 0.02918 0.00550 -0.00445 -0.00698 C22 1 1.027113 0.117512 0.192269 11.00000 0.04627 0.03943 = 0.03532 0.00679 -0.00590 -0.00522 AFIX 43 H22 2 0.961161 0.158256 0.184267 11.00000 -1.20000 AFIX 0 C23 1 1.067925 0.083841 0.092839 11.00000 0.05605 0.06012 = 0.03325 0.01271 -0.00599 -0.01143 AFIX 43 H23 2 1.029172 0.101142 0.015896 11.00000 -1.20000 AFIX 0 C24 1 1.165803 0.024119 0.100016 11.00000 0.05598 0.06553 = 0.03045 -0.00747 0.00967 -0.01364 AFIX 43 H24 2 1.193299 0.001565 0.028856 11.00000 -1.20000 AFIX 0 C25 1 1.221138 -0.001258 0.210321 11.00000 0.04240 0.03993 = 0.03528 -0.00406 0.01104 -0.00726 AFIX 43 H25 2 1.287342 -0.041832 0.215438 11.00000 -1.20000 AFIX 0 C26 1 1.181681 0.031770 0.317161 11.00000 0.03275 0.02793 = 0.03110 -0.00124 0.00097 -0.00559 FE1 3 1.512576 -0.281726 0.451992 11.00000 0.02992 0.02231 = 0.04316 0.00187 0.00135 -0.00260 BR1 4 0.915041 0.208886 0.405164 11.00000 0.03869 0.04360 = 0.06095 -0.00720 0.00236 0.01083 HKLF 4 REM 00SRC400 in P2(1)/c REM R1 = 0.0524 for 2580 Fo > 4sig(Fo) and 0.0690 for all 3299 data REM 254 parameters refined using 0 restraints END WGHT 0.0715 3.5919 REM Highest difference peak 0.851, deepest hole -0.667, 1-sigma level 0.107 Q1 1 0.9180 0.2070 0.1802 11.00000 0.05 0.85 Q2 1 0.9123 0.2888 0.4743 11.00000 0.05 0.78 Q3 1 0.9173 0.2099 0.5833 11.00000 0.05 0.78 Q4 1 1.4572 -0.2620 0.5183 11.00000 0.05 0.72 Q5 1 0.9152 0.2081 0.7692 11.00000 0.05 0.72 Q6 1 1.5054 -0.2182 0.7488 11.00000 0.05 0.70 Q7 1 1.5128 -0.2184 0.5464 11.00000 0.05 0.67 Q8 1 1.5109 -0.2163 0.3569 11.00000 0.05 0.66 Q9 1 1.5168 -0.2175 0.1544 11.00000 0.05 0.66 Q10 1 1.6134 -0.3210 0.4545 11.00000 0.05 0.46 Q11 1 0.8240 0.2327 0.4350 11.00000 0.05 0.45 Q12 1 0.8194 0.1731 0.4615 11.00000 0.05 0.39 Q13 1 1.4049 -0.3124 0.4386 11.00000 0.05 0.39 Q14 1 1.0241 0.2671 0.4367 11.00000 0.05 0.37 Q15 1 1.0666 0.0992 0.2670 11.00000 0.05 0.36 Q16 1 1.0992 0.0701 0.3197 11.00000 0.05 0.33 Q17 1 1.3545 -0.0618 0.6393 11.00000 0.05 0.33 Q18 1 1.0822 0.0988 0.4799 11.00000 0.05 0.33 Q19 1 1.1020 0.0875 0.8864 11.00000 0.05 0.33 Q20 1 1.6154 -0.2397 0.4311 11.00000 0.05 0.33