TITL s93 in P2(1)/c CELL 0.71069 14.8790 12.0240 14.6050 90.000 111.400 90.000 ZERR 4.00 0.0002 0.0002 0.0002 0.000 0.0007 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O F PT UNIT 96 88 4 16 28 4 MERG 2 OMIT -3.00 55.00 OMIT 0 1 2 OMIT -1 0 4 OMIT 0 0 4 OMIT 1 0 2 SHEL 7 0.77 FMAP 2 PLAN 5 SIZE 0.03 0.09 0.13 ACTA BOND $H L.S. 12 TEMP -153.00 WGHT 0.006100 3.419100 FVAR 0.26056 PT1 6 0.067134 0.174464 0.396212 11.00000 0.01195 0.01237 = 0.01497 0.00023 0.00657 0.00099 MOLE 1 C1 1 -0.067752 0.199092 0.381444 11.00000 0.01450 0.01746 = 0.01139 0.00020 0.00466 0.00324 C2 1 -0.093042 0.312555 0.380857 11.00000 0.01842 0.01809 = 0.01442 0.00127 0.00665 0.00229 C3 1 -0.186248 0.344449 0.371118 11.00000 0.02398 0.01920 = 0.02439 -0.00111 0.00930 0.00571 AFIX 43 H3 2 -0.201757 0.420933 0.372403 11.00000 -1.20000 AFIX 0 C4 1 -0.255558 0.264298 0.359635 11.00000 0.01388 0.02700 = 0.03001 -0.00023 0.00872 0.00710 AFIX 43 H4 2 -0.319298 0.285230 0.352639 11.00000 -1.20000 AFIX 0 C5 1 -0.231785 0.151799 0.358301 11.00000 0.01486 0.02250 = 0.02008 -0.00217 0.00817 -0.00139 C6 1 -0.138336 0.119075 0.370495 11.00000 0.01510 0.01728 = 0.01626 -0.00159 0.00597 0.00244 AFIX 43 H6 2 -0.122885 0.042330 0.371327 11.00000 -1.20000 AFIX 0 C7 1 -0.013515 0.385670 0.394627 11.00000 0.01914 0.01609 = 0.01655 0.00173 0.00815 0.00378 AFIX 43 H7 2 -0.020930 0.464120 0.395053 11.00000 -1.20000 AFIX 0 C8 1 0.153156 0.407897 0.423765 11.00000 0.01819 0.01373 = 0.01663 -0.00369 0.00772 -0.00110 C9 1 0.239071 0.379525 0.499776 11.00000 0.02003 0.01788 = 0.01882 -0.00007 0.00551 0.00137 AFIX 43 H9 2 0.241544 0.315417 0.538640 11.00000 -1.20000 AFIX 0 C10 1 0.320138 0.444011 0.518617 11.00000 0.01906 0.02201 = 0.02358 -0.00264 0.00245 0.00145 AFIX 43 H10 2 0.378107 0.424906 0.571154 11.00000 -1.20000 AFIX 0 C11 1 0.317790 0.537188 0.461140 11.00000 0.01768 0.02095 = 0.02519 -0.00752 0.00796 -0.00385 C12 1 0.232609 0.565622 0.385127 11.00000 0.02216 0.01643 = 0.02252 -0.00071 0.00967 0.00002 AFIX 43 H12 2 0.230419 0.629210 0.345763 11.00000 -1.20000 AFIX 0 C13 1 0.150863 0.500963 0.366902 11.00000 0.01852 0.01868 = 0.01617 -0.00107 0.00645 0.00098 AFIX 43 H13 2 0.092641 0.520576 0.314921 11.00000 -1.20000 AFIX 0 C14 1 -0.286598 -0.036961 0.338781 11.00000 0.02025 0.02202 = 0.03778 -0.00280 0.01326 -0.00617 AFIX 137 H14A 2 -0.265765 -0.050414 0.283364 11.00000 -1.50000 H14B 2 -0.345345 -0.079750 0.329449 11.00000 -1.50000 H14C 2 -0.235480 -0.060140 0.400060 11.00000 -1.50000 AFIX 0 C15 1 0.407989 0.677821 0.418756 11.00000 0.03148 0.03640 = 0.04264 -0.00409 0.01669 -0.01543 AFIX 137 H15A 2 0.391596 0.645493 0.353061 11.00000 -1.50000 H15B 2 0.473792 0.707636 0.441153 11.00000 -1.50000 H15C 2 0.362630 0.737898 0.416213 11.00000 -1.50000 AFIX 0 N1 3 0.069524 0.340544 0.406570 11.00000 0.01782 0.01172 = 0.01626 -0.00081 0.00726 0.00027 O1 4 -0.305919 0.079271 0.343859 11.00000 0.01467 0.02410 = 0.03922 -0.00436 0.01293 -0.00295 O2 4 0.402118 0.594384 0.485199 11.00000 0.01839 0.02867 = 0.03756 -0.00211 0.00511 -0.00916 MOLE 2 C21 1 0.464390 0.132596 0.318742 11.00000 0.02006 0.04171 = 0.03029 -0.00188 0.01463 -0.00343 C22 1 0.364770 0.140781 0.327103 11.00000 0.01800 0.03458 = 0.02771 0.00363 0.00992 0.00320 C23 1 0.349959 0.070369 0.408451 11.00000 0.01539 0.01950 = 0.02348 0.00180 0.00633 0.00140 C24 1 0.244493 0.061121 0.399128 11.00000 0.01258 0.02092 = 0.01590 0.00317 0.00604 0.00369 C25 1 0.201156 -0.041768 0.384521 11.00000 0.01709 0.01733 = 0.02389 -0.00038 0.00895 0.00319 AFIX 43 H25 2 0.238501 -0.103455 0.378477 11.00000 -1.20000 AFIX 0 C26 1 0.106357 -0.062943 0.377835 11.00000 0.01698 0.01428 = 0.01368 0.00017 0.00678 0.00240 C27 1 0.070311 -0.180754 0.367728 11.00000 0.01784 0.01465 = 0.01776 0.00006 0.00764 -0.00019 AFIX 23 H27A 2 0.110384 -0.222993 0.426678 11.00000 -1.20000 H27B 2 0.079534 -0.214799 0.310060 11.00000 -1.20000 AFIX 0 C28 1 -0.034913 -0.193273 0.355728 11.00000 0.01733 0.01743 = 0.01866 0.00157 0.00869 -0.00080 AFIX 23 H28A 2 -0.076213 -0.157644 0.293474 11.00000 -1.20000 H28B 2 -0.046146 -0.154792 0.410524 11.00000 -1.20000 AFIX 0 C29 1 -0.062918 -0.315089 0.354697 11.00000 0.02801 0.01946 = 0.01854 -0.00288 0.00990 -0.00625 AFIX 137 H29A 2 -0.057634 -0.351707 0.296924 11.00000 -1.50000 H29B 2 -0.129567 -0.320465 0.351976 11.00000 -1.50000 H29C 2 -0.019591 -0.351562 0.414528 11.00000 -1.50000 AFIX 0 O21 4 0.210475 0.155821 0.408146 11.00000 0.01164 0.01758 = 0.02257 -0.00087 0.00714 0.00127 O22 4 0.045503 0.010410 0.380442 11.00000 0.01481 0.01312 = 0.02241 -0.00002 0.00891 0.00152 F21 5 0.478273 0.034618 0.286840 11.00000 0.03176 0.05890 = 0.05942 -0.02203 0.02994 -0.00352 F22 5 0.469959 0.206824 0.253723 11.00000 0.03920 0.07754 = 0.05932 0.02385 0.03529 0.00217 F23 5 0.533580 0.152894 0.403885 11.00000 0.01699 0.07391 = 0.03617 -0.01415 0.01159 -0.01273 F24 5 0.348894 0.247557 0.340557 11.00000 0.04892 0.02958 = 0.08681 0.02344 0.04964 0.01303 F25 5 0.299040 0.107183 0.240440 11.00000 0.01870 0.10194 = 0.02267 0.00693 0.00412 -0.00571 F26 5 0.389251 -0.030312 0.406376 11.00000 0.01722 0.02408 = 0.06445 0.00716 0.01872 0.00781 F27 5 0.402165 0.117077 0.496056 11.00000 0.01609 0.05326 = 0.02310 -0.00483 0.00424 -0.00660 HKLF 4 REM s93 in P2(1)/c REM R1 = 0.0186 for 5123 Fo > 4sig(Fo) and 0.0218 for all 5563 data REM 337 parameters refined using 0 restraints END WGHT 0.0059 3.4253 REM Highest difference peak 0.581, deepest hole -0.719, 1-sigma level 0.091 Q1 1 -0.0267 0.1881 0.3575 11.00000 0.05 0.58 Q2 1 0.1660 0.1756 0.4335 11.00000 0.05 0.48 Q3 1 -0.0042 0.1785 0.4295 11.00000 0.05 0.47 Q4 1 0.0679 0.1935 0.4832 11.00000 0.05 0.43 Q5 1 0.0953 -0.1210 0.3757 11.00000 0.05 0.43