TITL 2008src1017 in P-1 CELL 0.71073 10.6069 10.7107 10.7782 83.058 64.192 88.751 ZERR 3.00 0.0012 0.0013 0.0015 0.007 0.006 0.009 LATT 1 SFAC C H N O SI UNIT 30 66 6 6 6 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.02 0.08 0.14 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 8.669801 FVAR 0.75884 MOLE 1 SI1 5 0.162266 0.327869 0.337738 11.00000 0.02636 0.03039 = 0.02612 -0.00494 -0.01383 0.00143 SI2 5 0.159239 0.770166 0.944365 11.00000 0.03107 0.02799 = 0.02269 -0.00650 -0.00907 0.00026 SI3 5 0.458780 0.828670 0.318622 11.00000 0.03002 0.02740 = 0.02323 -0.00340 -0.01273 -0.00228 O5 4 0.352797 0.621502 0.546595 11.00000 0.03581 0.04302 = 0.02105 -0.00355 -0.01635 -0.00638 O22 4 -0.133617 0.702366 1.111784 11.00000 0.03067 0.02745 = 0.03786 -0.00791 -0.00717 0.00564 O2 4 0.324279 0.510881 0.100080 11.00000 0.04388 0.03829 = 0.02086 -0.00277 -0.01996 -0.00685 N21 3 0.070814 0.621429 0.973700 11.00000 0.03404 0.01595 = 0.02186 -0.00159 -0.01366 -0.00365 N1 3 0.293218 0.440674 0.319295 11.00000 0.03434 0.02665 = 0.02040 -0.00242 -0.01487 -0.00627 C2 1 0.356071 0.516559 0.196211 11.00000 0.02323 0.01854 = 0.02090 -0.00222 -0.00396 0.00007 N4 3 0.428655 0.666144 0.313925 11.00000 0.03329 0.02966 = 0.01615 -0.00133 -0.00921 -0.00381 C6 1 0.347880 0.451970 0.422124 11.00000 0.03054 0.03248 = 0.02608 -0.00559 -0.01662 0.00092 AFIX 23 H6A 2 0.435911 0.405808 0.395925 11.00000 -1.20000 H6B 2 0.279326 0.411715 0.514101 11.00000 -1.20000 AFIX 0 C5 1 0.376209 0.587020 0.433790 11.00000 0.02477 0.03003 = 0.03289 -0.00815 -0.01975 0.00419 C22 1 -0.067554 0.611835 1.058702 11.00000 0.02610 0.03447 = 0.02126 -0.00408 -0.00892 -0.00111 C26 1 0.148425 0.511181 0.913922 11.00000 0.03324 0.03304 = 0.02011 -0.00496 -0.01574 -0.00194 AFIX 23 H26A 2 0.220777 0.495795 0.948258 11.00000 -1.20000 H26B 2 0.198236 0.533851 0.812029 11.00000 -1.20000 AFIX 0 C3 1 0.469339 0.608576 0.182618 11.00000 0.02666 0.02844 = 0.02800 -0.01667 -0.00709 0.00474 AFIX 23 H3A 2 0.557974 0.564160 0.160632 11.00000 -1.20000 H3B 2 0.485399 0.675788 0.105187 11.00000 -1.20000 AFIX 0 C12 1 0.587124 0.848436 0.388592 11.00000 0.03373 0.02561 = 0.02657 -0.00257 -0.00950 -0.00364 AFIX 137 H12A 2 0.546451 0.814240 0.487032 11.00000 -1.50000 H12B 2 0.611059 0.938097 0.378716 11.00000 -1.50000 H12C 2 0.671956 0.803459 0.337151 11.00000 -1.50000 AFIX 0 C28 1 0.345574 0.745066 0.825876 11.00000 0.04608 0.03009 = 0.03135 -0.00323 -0.01923 -0.01309 AFIX 137 H28A 2 0.384082 0.682016 0.872526 11.00000 -1.50000 H28B 2 0.399840 0.824530 0.801512 11.00000 -1.50000 H28C 2 0.350805 0.715449 0.741268 11.00000 -1.50000 AFIX 0 C8 1 0.106244 0.237283 0.513365 11.00000 0.03026 0.02733 = 0.04283 0.00145 -0.01695 -0.00061 AFIX 137 H8A 2 0.188227 0.200636 0.521421 11.00000 -1.50000 H8B 2 0.038998 0.169869 0.526424 11.00000 -1.50000 H8C 2 0.062076 0.293752 0.584521 11.00000 -1.50000 AFIX 0 C27 1 0.147463 0.815400 1.110161 11.00000 0.03763 0.04128 = 0.03193 -0.00394 -0.01276 -0.00833 AFIX 137 H27A 2 0.049311 0.828001 1.172527 11.00000 -1.50000 H27B 2 0.202409 0.893654 1.091290 11.00000 -1.50000 H27C 2 0.184462 0.748390 1.154067 11.00000 -1.50000 AFIX 0 C11 1 0.286861 0.895148 0.420863 11.00000 0.04782 0.02922 = 0.05141 -0.01281 -0.02660 0.00335 AFIX 137 H11A 2 0.224698 0.885516 0.376681 11.00000 -1.50000 H11B 2 0.299892 0.984662 0.424709 11.00000 -1.50000 H11C 2 0.245021 0.850445 0.515301 11.00000 -1.50000 AFIX 0 C29 1 0.084402 0.892231 0.858572 11.00000 0.05508 0.03352 = 0.03259 0.00142 -0.02529 -0.00164 AFIX 137 H29A 2 0.101433 0.870362 0.767001 11.00000 -1.50000 H29B 2 0.129245 0.974430 0.847823 11.00000 -1.50000 H29C 2 -0.016697 0.895877 0.915927 11.00000 -1.50000 AFIX 0 C7 1 0.238915 0.219573 0.201981 11.00000 0.03705 0.03841 = 0.02937 -0.01020 -0.01278 -0.00439 AFIX 137 H7A 2 0.247106 0.262232 0.112944 11.00000 -1.50000 H7B 2 0.177950 0.144004 0.228768 11.00000 -1.50000 H7C 2 0.331950 0.195597 0.192921 11.00000 -1.50000 AFIX 0 C10 1 0.533463 0.902837 0.135628 11.00000 0.07764 0.04011 = 0.02928 0.00002 -0.02637 -0.01331 AFIX 137 H10A 2 0.623303 0.865537 0.082223 11.00000 -1.50000 H10B 2 0.548046 0.993465 0.132189 11.00000 -1.50000 H10C 2 0.468517 0.888714 0.095739 11.00000 -1.50000 AFIX 0 C9 1 0.012125 0.414652 0.328541 11.00000 0.02864 0.04165 = 0.03989 -0.01484 -0.00779 -0.00130 AFIX 137 H9A 2 -0.034530 0.458291 0.410985 11.00000 -1.50000 H9B 2 -0.054601 0.355092 0.324783 11.00000 -1.50000 H9C 2 0.046409 0.476292 0.245009 11.00000 -1.50000 HKLF 4 REM 2008src1017 in P-1 REM R1 = 0.1451 for 2657 Fo > 4sig(Fo) and 0.2538 for all 4889 data REM 226 parameters refined using 0 restraints END WGHT 0.0000 8.6697 REM Highest difference peak 0.562, deepest hole -0.493, 1-sigma level 0.121 Q1 1 0.0976 0.3863 0.3247 11.00000 0.05 0.56 Q2 1 0.0912 0.8248 0.9239 11.00000 0.05 0.56 Q3 1 0.1980 0.2731 0.2660 11.00000 0.05 0.52 Q4 1 0.4440 0.6280 0.5619 11.00000 0.05 0.50 Q5 1 0.1565 0.9633 0.5006 11.00000 0.05 0.49 Q6 1 0.1792 0.9378 1.1085 11.00000 0.05 0.48 Q7 1 0.1205 0.1625 0.1910 11.00000 0.05 0.48 Q8 1 0.5301 0.9001 0.6533 11.00000 0.05 0.47 Q9 1 0.2355 0.5825 0.6051 11.00000 0.05 0.47 Q10 1 -0.1426 0.3014 0.6065 11.00000 0.05 0.47