TITL 2007src0769 in P-1 CELL 0.71073 8.8971 9.5970 9.8882 64.918 81.546 68.435 ZERR 1.00 0.0004 0.0004 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 22 48 8 6 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EQIV $1 -x+1, -y+3, -z+2 EQIV $2 -x+1, -y+2, -z+2 EQIV $3 -x+1, -y+3, -z+1 EQIV $4 x+1, y-1, z+1 HTAB N3 O1_$1 HTAB N3 O101_$2 HTAB N4 O1_$3 HTAB N4 N1 HTAB O101 O2_$4 FMAP 2 PLAN 5 SIZE 0.06 0.12 0.22 ACTA HTAB 2.00000 BOND $H L.S. 20 TEMP -153.00 WGHT 0.021900 0.826300 FVAR 1.07688 MOLE 1 C1 1 0.685205 1.144789 0.565253 11.00000 0.01709 0.02342 = 0.03243 -0.01586 0.00225 -0.00821 AFIX 23 H1A 2 0.778319 1.045711 0.615822 11.00000 -1.20000 H1B 2 0.706459 1.239931 0.563217 11.00000 -1.20000 AFIX 0 C2 1 0.540260 0.960058 0.717413 11.00000 0.02087 0.01856 = 0.02751 -0.00967 -0.00205 -0.00578 AFIX 23 H2A 2 0.606379 0.896630 0.810183 11.00000 -1.20000 H2B 2 0.591250 0.909578 0.645602 11.00000 -1.20000 AFIX 0 C3 1 0.370589 0.950864 0.752277 11.00000 0.02108 0.02316 = 0.02213 -0.00894 -0.00068 -0.00756 AFIX 23 H3A 2 0.377205 0.839978 0.826679 11.00000 -1.20000 H3B 2 0.306799 1.030413 0.795931 11.00000 -1.20000 AFIX 0 C4 1 0.325319 0.834870 0.594401 11.00000 0.01944 0.01897 = 0.02747 -0.00965 0.00389 -0.00832 AFIX 23 H4A 2 0.249672 0.778821 0.655813 11.00000 -1.20000 H4B 2 0.435857 0.762186 0.633067 11.00000 -1.20000 AFIX 0 C5 1 0.528413 1.184147 0.775693 11.00000 0.02300 0.02348 = 0.02149 -0.01061 -0.00240 -0.00748 AFIX 23 H5A 2 0.637006 1.140420 0.820998 11.00000 -1.20000 H5B 2 0.455996 1.138553 0.854066 11.00000 -1.20000 AFIX 0 C6 1 0.464696 1.370845 0.720469 11.00000 0.02723 0.02214 = 0.02108 -0.01026 -0.00200 -0.00702 AFIX 23 H6A 2 0.524949 1.418288 0.630649 11.00000 -1.20000 H6B 2 0.349155 1.413548 0.692278 11.00000 -1.20000 AFIX 0 C7 1 0.483519 1.421978 0.840473 11.00000 0.02538 0.01536 = 0.01922 -0.00517 -0.00193 -0.00561 C8 1 0.113817 1.065170 0.621210 11.00000 0.01864 0.02076 = 0.02819 -0.01111 0.00316 -0.00859 AFIX 23 H8A 2 0.073681 1.002876 0.718607 11.00000 -1.20000 H8B 2 0.061596 1.060926 0.541934 11.00000 -1.20000 AFIX 0 C9 1 0.065303 1.242486 0.600637 11.00000 0.02011 0.02259 = 0.02839 -0.01282 0.00203 -0.00613 AFIX 23 H9A 2 -0.051869 1.284375 0.619149 11.00000 -1.20000 H9B 2 0.124101 1.248169 0.674678 11.00000 -1.20000 AFIX 0 C10 1 0.102281 1.349182 0.445184 11.00000 0.01937 0.01768 = 0.02817 -0.01022 -0.00173 -0.00264 N1 3 0.538696 1.130410 0.653924 11.00000 0.01783 0.01952 = 0.02315 -0.01117 0.00101 -0.00638 N2 3 0.288917 0.987153 0.615800 11.00000 0.01835 0.01791 = 0.02245 -0.00888 -0.00029 -0.00594 N3 3 0.368250 1.424889 0.941122 11.00000 0.02526 0.03205 = 0.02118 -0.01381 0.00274 -0.01430 AFIX 93 H3C 2 0.375600 1.451361 1.014300 11.00000 -1.20000 H3D 2 0.284121 1.400356 0.934984 11.00000 -1.20000 AFIX 0 N4 3 0.244638 1.370758 0.427010 11.00000 0.02380 0.02573 = 0.02231 -0.00739 0.00008 -0.00882 AFIX 93 H4C 2 0.271557 1.432437 0.338730 11.00000 -1.20000 H4D 2 0.311783 1.323337 0.503280 11.00000 -1.20000 AFIX 0 O1 4 0.605066 1.455507 0.843622 11.00000 0.02767 0.03366 = 0.02530 -0.01520 0.00421 -0.01570 O2 4 0.002196 1.411862 0.343290 11.00000 0.03201 0.03590 = 0.03379 -0.00424 -0.00985 -0.01236 MOLE 2 C101 1 0.984613 0.747284 0.987696 11.00000 0.03414 0.05712 = 0.04813 -0.00175 0.00453 -0.01964 AFIX 137 H11A 2 1.079186 0.734963 1.037191 11.00000 -1.50000 H11B 2 0.926110 0.863793 0.931488 11.00000 -1.50000 H11C 2 1.019909 0.691904 0.919164 11.00000 -1.50000 AFIX 0 O101 4 0.882254 0.677281 1.095616 11.00000 0.03009 0.04234 = 0.03050 -0.00519 -0.00518 -0.01689 AFIX 147 H101 2 0.938108 0.589041 1.161362 11.00000 -1.50000 HKLF 4 REM 2007src0769 in P-1 REM R1 = 0.0618 for 2474 Fo > 4sig(Fo) and 0.0870 for all 3234 data REM 165 parameters refined using 0 restraints END WGHT 0.0219 0.8258 REM Highest difference peak 0.319, deepest hole -0.258, 1-sigma level 0.056 Q1 1 0.9801 0.5653 1.0628 11.00000 0.05 0.32 Q2 1 0.3212 1.2777 0.4837 11.00000 0.05 0.24 Q3 1 0.3033 0.9205 0.5961 11.00000 0.05 0.24 Q4 1 0.5176 1.1752 0.7009 11.00000 0.05 0.23 Q5 1 0.6023 1.1457 0.5997 11.00000 0.05 0.23