TITL 2008src1307p21c in P2(1)/c CELL 0.71073 14.4770 11.2719 9.0254 90.000 102.352 90.000 ZERR 4.00 0.0005 0.0004 0.0003 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 60 96 8 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EQIV_$1 -x, y-1/2, -z+3/2 HTAB N1 O24_$1 EQIV_$2 x, y, z+1 HTAB N1 O23_$2 EQIV_$3 -x, -y, -z+1 HTAB N9 O24_$3 HTAB N1 O23_$3 FMAP 2 PLAN 10 SIZE 0.01 0.07 0.16 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 2.310700 FVAR 0.58941 MOLE 1 C2 1 -0.220937 0.015050 0.994539 11.00000 0.01986 0.01986 = 0.02306 -0.00102 0.00320 0.00306 AFIX 23 H2A 2 -0.215168 0.089334 0.938697 11.00000 -1.20000 H2B 2 -0.245684 0.036015 1.085259 11.00000 -1.20000 AFIX 0 C3 1 -0.292265 -0.066919 0.892623 11.00000 0.01868 0.02016 = 0.01569 0.00086 0.00437 -0.00024 C4 1 -0.390493 -0.010713 0.881091 11.00000 0.02361 0.02302 = 0.02071 -0.00074 0.00642 0.00445 AFIX 23 H4A 2 -0.402932 -0.002328 0.984259 11.00000 -1.20000 H4B 2 -0.390688 0.069692 0.836889 11.00000 -1.20000 AFIX 0 C5 1 -0.469428 -0.083915 0.784100 11.00000 0.02117 0.03686 = 0.02616 0.00190 0.00503 0.00033 AFIX 23 H5A 2 -0.458364 -0.091857 0.680039 11.00000 -1.20000 H5B 2 -0.530969 -0.043791 0.777899 11.00000 -1.20000 AFIX 0 C6 1 -0.471290 -0.206806 0.855801 11.00000 0.02502 0.03710 = 0.03555 0.00751 0.00425 -0.00671 AFIX 23 H6A 2 -0.489235 -0.198728 0.955188 11.00000 -1.20000 H6B 2 -0.519625 -0.256496 0.789770 11.00000 -1.20000 AFIX 0 C7 1 -0.375572 -0.267499 0.877850 11.00000 0.02915 0.02234 = 0.02840 0.00199 0.00602 -0.00753 AFIX 23 H7A 2 -0.363024 -0.288046 0.777338 11.00000 -1.20000 H7B 2 -0.377424 -0.342293 0.934644 11.00000 -1.20000 AFIX 0 C8 1 -0.294703 -0.190071 0.963599 11.00000 0.02309 0.02289 = 0.01888 0.00235 0.00423 -0.00201 AFIX 23 H8A 2 -0.233859 -0.230713 0.965329 11.00000 -1.20000 H8B 2 -0.301492 -0.180859 1.069836 11.00000 -1.20000 AFIX 0 C10 1 -0.258007 -0.004028 0.634527 11.00000 0.02155 0.01625 = 0.01891 -0.00142 0.00158 -0.00594 C11 1 -0.191164 -0.024166 0.545717 11.00000 0.02842 0.01779 = 0.02213 -0.00042 0.00671 0.00323 AFIX 43 H11 2 -0.148806 -0.089184 0.569238 11.00000 -1.20000 AFIX 0 C12 1 -0.185484 0.048502 0.424590 11.00000 0.03263 0.02865 = 0.02444 0.00021 0.01214 -0.00051 AFIX 43 H12 2 -0.139547 0.032531 0.366186 11.00000 -1.20000 AFIX 0 C13 1 -0.246125 0.144636 0.387164 11.00000 0.03641 0.02691 = 0.01885 0.00598 0.00392 -0.00339 AFIX 43 H13 2 -0.243015 0.194014 0.303070 11.00000 -1.20000 AFIX 0 C14 1 -0.310791 0.166062 0.475674 11.00000 0.02834 0.01918 = 0.03418 0.00489 0.00326 0.00090 AFIX 43 H14 2 -0.351819 0.232458 0.453202 11.00000 -1.20000 AFIX 0 C15 1 -0.317706 0.093498 0.596611 11.00000 0.02730 0.02303 = 0.03072 0.00452 0.01141 0.00274 AFIX 43 H15 2 -0.363729 0.110355 0.654549 11.00000 -1.20000 AFIX 0 N1 3 -0.125329 -0.038441 1.044630 11.00000 0.02194 0.01872 = 0.02244 0.00011 0.00409 -0.00173 AFIX 137 H1A 2 -0.128005 -0.098468 1.111004 11.00000 -1.50000 H1B 2 -0.084046 0.017909 1.090872 11.00000 -1.50000 H1C 2 -0.105491 -0.067464 0.962635 11.00000 -1.50000 AFIX 0 N9 3 -0.265405 -0.087481 0.745834 11.00000 0.02392 0.01547 = 0.01953 0.00239 0.00782 0.00391 H9 2 -0.222021 -0.144040 0.753470 11.00000 -1.20000 MOLE 2 C21 1 -0.053511 0.288424 0.250136 11.00000 0.02240 0.03074 = 0.03430 -0.00788 0.00471 0.00045 AFIX 137 H21A 2 -0.058656 0.265252 0.352715 11.00000 -1.50000 H21B 2 -0.111302 0.265465 0.177693 11.00000 -1.50000 H21C 2 -0.045023 0.374539 0.246242 11.00000 -1.50000 AFIX 0 C22 1 0.030275 0.226898 0.209758 11.00000 0.02379 0.02030 = 0.01737 0.00145 0.00338 0.00100 O23 4 0.016526 0.126611 0.145400 11.00000 0.02576 0.02210 = 0.02784 -0.00593 0.00533 -0.00394 O24 4 0.110023 0.276428 0.243514 11.00000 0.02130 0.02102 = 0.02954 -0.00298 0.00559 -0.00185 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2008src1307p21c in P2(1)/c REM R1 = 0.0838 for 2051 Fo > 4sig(Fo) and 0.1550 for all 3269 data REM 177 parameters refined using 0 restraints END WGHT 0.0000 2.3125 REM Highest difference peak 0.267, deepest hole -0.256, 1-sigma level 0.067 Q1 1 -0.2960 -0.1330 0.9290 11.00000 0.05 0.27 Q2 1 -0.2993 -0.1358 1.0518 11.00000 0.05 0.25 Q3 1 0.0682 0.0560 0.2487 11.00000 0.05 0.25 Q4 1 -0.4611 -0.1400 0.8415 11.00000 0.05 0.25 Q5 1 -0.5522 0.0273 0.8430 11.00000 0.05 0.24 Q6 1 -0.2407 0.2001 1.0241 11.00000 0.05 0.23 Q7 1 -0.4436 -0.2157 0.6414 11.00000 0.05 0.23 Q8 1 -0.3613 0.2305 0.6661 11.00000 0.05 0.22 Q9 1 -0.3283 -0.2292 0.9031 11.00000 0.05 0.22 Q10 1 -0.3762 0.0935 0.6056 11.00000 0.05 0.22