TITL g in P2(1)/c CELL 0.71073 12.0632 17.4713 11.7628 90.000 105.363 90.000 ZERR 4.00 0.0015 0.0023 0.0011 0.000 0.007 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O UNIT 108 116 12 12 TEMP -153 L.S. 6 BOND $H FMAP 2 PLAN 20 ACTA SIZE 0.2 0.1 0.03 OMIT -3 55 SHEL 7 0.77 WGHT 0.045900 2.647600 FVAR 0.23029 N1 3 0.126825 0.371355 -0.286512 11.00000 0.02956 0.03139 = 0.02801 -0.00130 0.00724 -0.00001 N2 3 0.043227 0.258834 -0.382476 11.00000 0.03782 0.03279 = 0.02944 -0.00552 0.01026 0.00602 AFIX 43 H2 2 0.060799 0.214742 -0.409419 11.00000 -1.20000 AFIX 0 N3 3 0.230330 0.259062 -0.255240 11.00000 0.03167 0.03700 = 0.03010 -0.00322 0.00836 0.00557 O1 4 0.535054 0.436404 -0.250796 11.00000 0.03964 0.08244 = 0.06311 -0.01221 0.02121 -0.01384 O2 4 0.052216 0.387138 0.007736 11.00000 0.06349 0.03718 = 0.05025 0.00448 0.03648 0.00611 O3 4 0.191436 0.367875 -0.077846 11.00000 0.04232 0.03311 = 0.02811 0.00126 0.01431 0.00747 C1 1 0.311873 0.320594 -0.194720 11.00000 0.03110 0.04495 = 0.02315 -0.00363 0.00538 0.00177 C2 1 0.390149 0.294824 -0.076156 11.00000 0.04142 0.05412 = 0.02721 -0.00540 0.00485 0.01050 AFIX 137 H2A 2 0.343101 0.280316 -0.023271 11.00000 -1.50000 H2B 2 0.441543 0.336898 -0.040910 11.00000 -1.50000 H2C 2 0.435932 0.250756 -0.088354 11.00000 -1.50000 AFIX 0 C3 1 0.380855 0.346271 -0.281201 11.00000 0.02876 0.05453 = 0.02814 -0.00453 0.00884 0.00110 AFIX 13 H3 2 0.324191 0.353822 -0.359539 11.00000 -1.20000 AFIX 0 C4 1 0.468598 0.287993 -0.299334 11.00000 0.03356 0.07544 = 0.04032 -0.00971 0.01184 0.01175 AFIX 137 H4A 2 0.496814 0.303361 -0.366778 11.00000 -1.50000 H4B 2 0.432276 0.237509 -0.314531 11.00000 -1.50000 H4C 2 0.533130 0.285630 -0.228356 11.00000 -1.50000 AFIX 0 C5 1 0.436997 0.423190 -0.244616 11.00000 0.03383 0.06977 = 0.03099 0.00232 0.00671 -0.00667 C6 1 0.371163 0.483323 -0.201728 11.00000 0.03255 0.04586 = 0.03687 -0.00118 0.00884 -0.00698 C7 1 0.428878 0.560904 -0.189807 11.00000 0.04585 0.06143 = 0.06035 0.00250 0.01205 -0.01302 AFIX 137 H7A 2 0.429555 0.579833 -0.268046 11.00000 -1.50000 H7B 2 0.508027 0.556287 -0.140590 11.00000 -1.50000 H7C 2 0.386430 0.596837 -0.153062 11.00000 -1.50000 AFIX 0 C8 1 0.270028 0.465982 -0.178867 11.00000 0.04153 0.03909 = 0.02200 0.00131 0.00425 0.00154 C9 1 0.192565 0.522775 -0.136372 11.00000 0.03916 0.03200 = 0.03415 0.00010 0.01030 0.00305 C10 1 0.251698 0.552016 -0.011227 11.00000 0.05511 0.04085 = 0.04449 -0.00923 0.00971 -0.00044 AFIX 137 H10A 2 0.272343 0.508399 0.042626 11.00000 -1.50000 H10B 2 0.198985 0.585752 0.015839 11.00000 -1.50000 H10C 2 0.321328 0.580469 -0.012654 11.00000 -1.50000 AFIX 0 C11 1 0.155154 0.590368 -0.222832 11.00000 0.04780 0.04244 = 0.06055 0.01008 0.01372 -0.00590 AFIX 137 H11A 2 0.221619 0.623222 -0.220266 11.00000 -1.50000 H11B 2 0.095617 0.620161 -0.200064 11.00000 -1.50000 H11C 2 0.124508 0.570576 -0.302981 11.00000 -1.50000 AFIX 0 C12 1 0.080391 0.482714 -0.129751 11.00000 0.04155 0.03226 = 0.03310 -0.00095 0.01451 0.00634 AFIX 23 H12A 2 0.035887 0.517544 -0.092141 11.00000 -1.20000 H12B 2 0.033144 0.471539 -0.210596 11.00000 -1.20000 AFIX 0 C13 1 0.103925 0.410083 -0.061269 11.00000 0.04512 0.03279 = 0.03139 -0.00491 0.01410 0.00694 C14 1 0.226812 0.384370 -0.188404 11.00000 0.03420 0.03976 = 0.02512 -0.00243 0.01097 0.00184 C15 1 0.129765 0.298792 -0.307967 11.00000 0.03286 0.03728 = 0.02378 0.00101 0.01318 0.00411 C16 1 -0.072460 0.282991 -0.419567 11.00000 0.03741 0.03396 = 0.03383 0.00568 0.01093 -0.00536 C17 1 -0.124889 0.321997 -0.345651 11.00000 0.03761 0.04181 = 0.04142 -0.00078 0.01220 -0.00199 AFIX 43 H17 2 -0.081395 0.336000 -0.268717 11.00000 -1.20000 AFIX 0 C18 1 -0.241080 0.340896 -0.383261 11.00000 0.03950 0.04104 = 0.07206 0.00423 0.02225 0.00129 AFIX 43 H18 2 -0.276850 0.367836 -0.332395 11.00000 -1.20000 AFIX 0 C19 1 -0.303741 0.320182 -0.494914 11.00000 0.02762 0.06753 = 0.07450 0.02120 0.00542 -0.00796 AFIX 43 H19 2 -0.383129 0.332605 -0.520833 11.00000 -1.20000 AFIX 0 C20 1 -0.252031 0.281716 -0.568795 11.00000 0.04110 0.08412 = 0.04697 0.00716 -0.00099 -0.02345 AFIX 43 H20 2 -0.295478 0.268140 -0.645946 11.00000 -1.20000 AFIX 0 C21 1 -0.136150 0.262563 -0.530962 11.00000 0.03927 0.05597 = 0.03627 -0.00052 0.01065 -0.01241 AFIX 43 H21 2 -0.100827 0.235365 -0.581950 11.00000 -1.20000 AFIX 0 C22 1 0.222302 0.185918 -0.199549 11.00000 0.03806 0.03717 = 0.03022 -0.00271 0.00838 0.00648 C23 1 0.149108 0.176221 -0.127421 11.00000 0.04715 0.03067 = 0.03447 -0.00296 0.00953 0.00931 AFIX 43 H23 2 0.103350 0.217923 -0.114583 11.00000 -1.20000 AFIX 0 C24 1 0.142025 0.106812 -0.074206 11.00000 0.04862 0.04657 = 0.03548 -0.00324 0.00938 0.00090 AFIX 43 H24 2 0.090961 0.100551 -0.025741 11.00000 -1.20000 AFIX 0 C25 1 0.209064 0.046743 -0.091511 11.00000 0.06737 0.04309 = 0.06231 0.00916 0.01495 0.00774 AFIX 43 H25 2 0.205505 -0.000838 -0.053545 11.00000 -1.20000 AFIX 0 C26 1 0.281514 0.055122 -0.163700 11.00000 0.08400 0.04462 = 0.12200 0.02007 0.05534 0.03059 AFIX 43 H26 2 0.326774 0.013045 -0.176174 11.00000 -1.20000 AFIX 0 C27 1 0.288761 0.125021 -0.218540 11.00000 0.06863 0.04969 = 0.08349 0.00578 0.04293 0.02017 AFIX 43 H27 2 0.338674 0.130810 -0.268323 11.00000 -1.20000 HKLF 4 REM g in P2(1)/c REM R1 = 0.1086 for 2829 Fo > 4sig(Fo) and 0.1906 for all 4937 data REM 303 parameters refined using 0 restraints END WGHT 0.0452 2.6934 REM Highest difference peak 0.203, deepest hole -0.279, 1-sigma level 0.053 Q1 1 0.0819 0.2858 -0.1004 11.00000 0.05 0.20 Q2 1 0.0512 0.2272 -0.5210 11.00000 0.05 0.20 Q3 1 0.1798 0.4761 0.0421 11.00000 0.05 0.20 Q4 1 0.1004 0.3347 -0.2326 11.00000 0.05 0.19 Q5 1 0.3991 0.6133 -0.1048 11.00000 0.05 0.19 Q6 1 0.1056 0.1853 0.0016 11.00000 0.05 0.18 Q7 1 -0.2447 0.4254 -0.3823 11.00000 0.05 0.18 Q8 1 0.0776 0.4089 -0.2740 11.00000 0.05 0.18 Q9 1 0.2737 0.2884 -0.2193 11.00000 0.05 0.17 Q10 1 0.3460 0.3118 -0.1404 11.00000 0.05 0.17 Q11 1 -0.0628 0.1587 -0.4342 11.00000 0.05 0.17 Q12 1 0.2822 0.2974 0.0389 11.00000 0.05 0.17 Q13 1 -0.1997 0.3349 -0.2252 11.00000 0.05 0.17 Q14 1 0.3113 0.5992 -0.2164 11.00000 0.05 0.17 Q15 1 0.3218 -0.0108 -0.0208 11.00000 0.05 0.16 Q16 1 0.1616 0.2723 -0.2442 11.00000 0.05 0.16 Q17 1 0.0088 0.3162 -0.2241 11.00000 0.05 0.16 Q18 1 0.2746 0.0402 0.0619 11.00000 0.05 0.16 Q19 1 0.2262 0.1841 -0.1118 11.00000 0.05 0.16 Q20 1 -0.0214 0.3660 -0.2747 11.00000 0.05 0.16