TITL 2007SRC1051 in Pna2(1) CELL 0.71073 14.7643 13.3490 10.3953 90.000 90.000 90.000 ZERR 4.00 0.0007 0.0006 0.0003 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 0.5+Z SYMM 0.5+X, 0.5-Y, Z SYMM 0.5-X, 0.5+Y, 0.5+Z SFAC C H N O S Cl UNIT 88 112 4 8 4 4 TEMP -153 SIZE 0.2x0.2x.01 BOND $H OMIT -3 55 SHEL 7 0.77 L.S. 6 FMAP 2 PLAN 20 ACTA WGHT 0.039000 0.384600 FVAR 0.15041 S1 5 0.805078 0.234380 0.868610 11.00000 0.01724 0.02449 = 0.02771 -0.00015 -0.00100 0.00232 CL1 6 1.004626 -0.038223 0.993796 11.00000 0.04816 0.02516 = 0.04652 0.00535 0.01634 -0.00009 O1 4 0.781880 0.277279 0.990954 11.00000 0.02337 0.02961 = 0.03354 -0.00533 0.00468 0.00268 O2 4 0.771495 0.278973 0.752086 11.00000 0.02477 0.03057 = 0.03421 0.00791 -0.00570 0.00428 C16 1 0.768245 0.108419 0.873185 11.00000 0.01422 0.02556 = 0.02812 0.00094 -0.00294 0.00131 N1 3 0.914452 0.235779 0.857005 11.00000 0.01463 0.02507 = 0.02296 0.00077 0.00129 0.00141 C18 1 0.733634 -0.045469 0.764285 11.00000 0.02928 0.03137 = 0.03900 -0.01090 -0.00823 -0.00084 AFIX 43 H18 2 0.730122 -0.083357 0.687086 11.00000 -1.20000 AFIX 0 C7 1 1.198318 -0.024628 0.860038 11.00000 0.02846 0.02977 = 0.04158 -0.00250 0.00044 0.00447 AFIX 137 H7A 2 1.186344 -0.056074 0.943510 11.00000 -1.50000 H7B 2 1.221860 0.043208 0.873500 11.00000 -1.50000 H7C 2 1.243080 -0.064426 0.812775 11.00000 -1.50000 AFIX 0 C20 1 0.715185 -0.033208 0.992009 11.00000 0.03003 0.03802 = 0.03476 0.00881 0.00050 -0.00519 AFIX 43 H20 2 0.699055 -0.062704 1.071960 11.00000 -1.20000 AFIX 0 C2 1 1.050719 0.142817 0.887555 11.00000 0.01733 0.02588 = 0.02133 0.00115 0.00111 0.00039 AFIX 13 H2 2 1.108118 0.148236 0.938148 11.00000 -1.20000 AFIX 0 C21 1 0.744117 0.064484 0.989293 11.00000 0.02539 0.03770 = 0.02485 0.00260 -0.00009 -0.00162 AFIX 43 H21 2 0.747630 0.102004 1.066787 11.00000 -1.20000 AFIX 0 C9 1 1.061718 0.243094 1.162946 11.00000 0.02612 0.02575 = 0.02775 0.00221 -0.00530 0.00149 AFIX 23 H9A 2 1.035403 0.180968 1.199115 11.00000 -1.20000 H9B 2 1.122837 0.226614 1.129983 11.00000 -1.20000 AFIX 0 C17 1 0.763180 0.052825 0.759036 11.00000 0.02402 0.03293 = 0.02897 -0.00256 0.00029 -0.00307 AFIX 43 H17 2 0.779792 0.082199 0.679210 11.00000 -1.20000 AFIX 0 C10 1 1.071015 0.319718 1.270093 11.00000 0.01741 0.02907 = 0.02558 -0.00360 0.00034 -0.00186 C19 1 0.708991 -0.089996 0.879905 11.00000 0.02022 0.02948 = 0.04800 0.00560 -0.00170 -0.00109 C5 1 1.032734 0.033111 0.851179 11.00000 0.02263 0.02586 = 0.02666 0.00012 -0.00228 0.00255 AFIX 13 H5 2 0.979114 0.031525 0.792443 11.00000 -1.20000 AFIX 0 C22 1 0.673255 -0.195799 0.883467 11.00000 0.03423 0.03086 = 0.07802 0.00435 -0.01033 -0.00574 AFIX 137 H22A 2 0.693515 -0.231871 0.806565 11.00000 -1.50000 H22B 2 0.606908 -0.194471 0.885704 11.00000 -1.50000 H22C 2 0.696120 -0.229806 0.960446 11.00000 -1.50000 AFIX 0 C11 1 1.099756 0.288240 1.391745 11.00000 0.02794 0.03113 = 0.03374 0.00622 0.00202 -0.00732 AFIX 43 H11 2 1.112754 0.219418 1.405907 11.00000 -1.20000 AFIX 0 C14 1 1.062002 0.488123 1.353544 11.00000 0.03269 0.02866 = 0.04671 -0.00693 -0.00547 0.00442 AFIX 43 H14 2 1.047725 0.556774 1.340554 11.00000 -1.20000 AFIX 0 C12 1 1.109534 0.355515 1.491499 11.00000 0.03243 0.04427 = 0.02432 0.00247 0.00235 -0.01114 AFIX 43 H12 2 1.129360 0.332590 1.573304 11.00000 -1.20000 AFIX 0 C6 1 1.111100 -0.019349 0.783129 11.00000 0.02854 0.03415 = 0.02900 -0.00455 -0.00172 0.00574 AFIX 23 H6A 2 1.092070 -0.088409 0.761338 11.00000 -1.20000 H6B 2 1.123460 0.016131 0.701362 11.00000 -1.20000 AFIX 0 C8 1 1.002720 0.277886 1.050308 11.00000 0.02900 0.02256 = 0.02616 -0.00019 -0.00467 0.00156 AFIX 23 H8A 2 0.948358 0.311843 1.085051 11.00000 -1.20000 H8B 2 1.037087 0.327715 0.999387 11.00000 -1.20000 AFIX 0 C4 1 0.958197 0.228305 0.729436 11.00000 0.01963 0.03756 = 0.02491 0.00225 0.00182 -0.00147 AFIX 23 H4A 2 0.951818 0.291445 0.680308 11.00000 -1.20000 H4B 2 0.932560 0.172432 0.678484 11.00000 -1.20000 AFIX 0 C13 1 1.090761 0.455914 1.473530 11.00000 0.03558 0.04809 = 0.02495 -0.01400 0.00348 -0.00307 AFIX 43 H13 2 1.097457 0.502162 1.542335 11.00000 -1.20000 AFIX 0 C1 1 0.972260 0.193406 0.960853 11.00000 0.01917 0.02497 = 0.02467 0.00241 -0.00209 -0.00058 AFIX 13 H1 2 0.937496 0.142110 1.010623 11.00000 -1.20000 AFIX 0 C15 1 1.053901 0.421419 1.252736 11.00000 0.02915 0.02906 = 0.03245 -0.00243 -0.00721 0.00037 AFIX 43 H15 2 1.036391 0.445240 1.170289 11.00000 -1.20000 AFIX 0 C3 1 1.056506 0.208516 0.764886 11.00000 0.02098 0.03224 = 0.02973 0.00385 0.00327 0.00019 AFIX 23 H3A 2 1.088849 0.271985 0.782687 11.00000 -1.20000 H3B 2 1.088196 0.172551 0.694807 11.00000 -1.20000 HKLF 4 REM 2007SRC1051 in Pna2(1) REM R1 = 0.0504 for 3393 Fo > 4sig(Fo) and 0.0832 for all 4515 data REM 246 parameters refined using 1 restraints END WGHT 0.0381 0.3925 REM Highest difference peak 0.271, deepest hole -0.398, 1-sigma level 0.063 Q1 1 1.0154 0.1641 0.9217 11.00000 0.05 0.27 Q2 1 1.3108 0.0555 0.9139 11.00000 0.05 0.25 Q3 1 1.1320 -0.1388 0.7779 11.00000 0.05 0.24 Q4 1 1.0816 0.1431 0.9101 11.00000 0.05 0.23 Q5 1 0.7649 0.2626 1.0042 11.00000 0.05 0.23 Q6 1 0.9982 -0.0371 0.7290 11.00000 0.05 0.22 Q7 1 0.9503 -0.0804 0.7810 11.00000 0.05 0.22 Q8 1 1.1711 -0.0906 0.7986 11.00000 0.05 0.22 Q9 1 1.1307 0.3955 0.8655 11.00000 0.05 0.22 Q10 1 0.7910 0.1567 0.8795 11.00000 0.05 0.21 Q11 1 1.1330 0.1643 0.8185 11.00000 0.05 0.21 Q12 1 0.7392 0.1078 0.8751 11.00000 0.05 0.21 Q13 1 1.0825 0.2596 0.8671 11.00000 0.05 0.21 Q14 1 1.0178 0.2186 1.3767 11.00000 0.05 0.21 Q15 1 0.7293 0.3465 0.6419 11.00000 0.05 0.20 Q16 1 0.7943 0.1022 0.8219 11.00000 0.05 0.20 Q17 1 1.2015 0.1740 1.1613 11.00000 0.05 0.20 Q18 1 1.0944 0.4818 1.3687 11.00000 0.05 0.20 Q19 1 0.6095 -0.2876 0.9583 11.00000 0.05 0.20 Q20 1 0.9064 0.0628 0.7693 11.00000 0.05 0.20