TITL 2007src1070 in P-1 CELL 0.71073 8.2907 8.9556 15.0072 95.402 95.110 101.334 ZERR 2.00 0.0001 0.0001 0.0001 0.001 0.001 0.001 LATT 1 SFAC C H N O P CL UNIT 6 12 14 2 12 18 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 20 BOND TEMP -153 ACTA SIZE 0.1 0.1 0.1 L.S. 4 WGHT 0.035900 0.588400 FVAR 0.68641 C1 1 0.688584 0.016217 0.100590 11.00000 0.01499 0.01713 = 0.01978 0.00458 0.00518 0.00639 AFIX 23 H1A 2 0.769089 0.061972 0.153471 11.00000 -1.20000 H1B 2 0.750067 0.008215 0.047325 11.00000 -1.20000 AFIX 0 C2 1 0.598522 -0.140884 0.116402 11.00000 0.01887 0.01283 = 0.02004 0.00370 0.00469 0.00684 AFIX 23 H2A 2 0.679795 -0.206988 0.125837 11.00000 -1.20000 H2B 2 0.521709 -0.187210 0.062179 11.00000 -1.20000 AFIX 0 C3 1 0.501280 -0.135748 0.197449 11.00000 0.01490 0.01245 = 0.01852 0.00499 0.00201 0.00618 AFIX 23 H3A 2 0.443032 -0.240734 0.204823 11.00000 -1.20000 H3B 2 0.578314 -0.095562 0.252521 11.00000 -1.20000 AFIX 0 N1 3 0.555547 0.242771 0.245901 11.00000 0.01916 0.01160 = 0.01559 -0.00108 -0.00309 0.00486 N2 3 0.384705 0.469161 0.226984 11.00000 0.01656 0.01404 = 0.02440 -0.00425 -0.00284 0.00604 N3 3 0.304211 0.206414 0.110907 11.00000 0.01628 0.01082 = 0.01578 0.00116 -0.00022 0.00394 N4 3 0.376850 -0.034683 0.185495 11.00000 0.01282 0.00916 = 0.01730 0.00242 0.00325 0.00378 N5 3 0.123983 0.049643 0.260915 11.00000 0.03531 0.01876 = 0.01904 0.00829 0.01439 0.01539 N6 3 0.070569 -0.098043 0.409208 11.00000 0.02397 0.01905 = 0.01528 0.00444 0.00694 0.00731 N7 3 0.182736 -0.237814 0.266102 11.00000 0.02139 0.01165 = 0.01725 0.00349 0.00709 0.00420 O1 4 0.568130 0.113438 0.085804 11.00000 0.01820 0.01244 = 0.01562 0.00406 0.00468 0.00534 P1 5 0.450070 0.141001 0.158717 11.00000 0.01440 0.00834 = 0.01197 0.00096 0.00103 0.00287 P2 5 0.545513 0.415579 0.265664 11.00000 0.01387 0.01025 = 0.01426 -0.00073 0.00022 0.00282 P3 5 0.271717 0.369478 0.142982 11.00000 0.01287 0.01006 = 0.01777 0.00152 0.00053 0.00345 P4 5 0.187549 -0.091049 0.213851 11.00000 0.01553 0.01275 = 0.01310 0.00289 0.00466 0.00476 P5 5 0.073568 0.051201 0.359854 11.00000 0.01490 0.01466 = 0.01336 0.00197 0.00387 0.00517 P6 5 0.166586 -0.221700 0.370320 11.00000 0.01642 0.01314 = 0.01579 0.00487 0.00328 0.00303 CL1 6 0.584901 0.475375 0.398003 11.00000 0.02606 0.02304 = 0.01528 -0.00533 0.00123 0.00110 CL2 6 0.743198 0.551724 0.225101 11.00000 0.01788 0.02020 = 0.02913 0.00946 0.00479 0.00182 CL3 6 0.283130 0.492461 0.037653 11.00000 0.03160 0.01862 = 0.02665 0.01092 0.00274 0.00746 CL4 6 0.036621 0.354773 0.164305 11.00000 0.01333 0.02201 = 0.03511 0.00235 0.00338 0.00557 CL5 6 0.044531 -0.162829 0.096435 11.00000 0.01710 0.03289 = 0.01878 0.00222 -0.00111 0.00059 CL6 6 0.220452 0.228990 0.436714 11.00000 0.02245 0.02093 = 0.03444 -0.00468 -0.00165 -0.00014 CL7 6 -0.145307 0.109921 0.360947 11.00000 0.01665 0.03365 = 0.01882 0.00051 0.00208 0.01185 CL8 6 0.393249 -0.183483 0.439100 11.00000 0.02117 0.02850 = 0.03156 0.00307 -0.00568 0.00523 CL9 6 0.063438 -0.423587 0.404483 11.00000 0.02991 0.01680 = 0.02423 0.00986 0.00663 0.00104 HKLF 4 REM 2007src1070 in P-1 REM R1 = 0.0206 for 4783 Fo > 4sig(Fo) and 0.0233 for all 4968 data REM 235 parameters refined using 0 restraints END WGHT 0.0361 0.5850 REM Highest difference peak 0.651, deepest hole -0.797, 1-sigma level 0.280 Q1 1 0.5403 0.3098 0.2379 11.00000 0.05 0.65 Q2 1 0.8027 0.1412 0.1801 11.00000 0.05 0.62 Q3 1 0.6325 -0.0310 0.3014 11.00000 0.05 0.59 Q4 1 0.4553 -0.2032 0.4211 11.00000 0.05 0.58 Q5 1 0.8027 0.2560 0.1382 11.00000 0.05 0.57 Q6 1 0.7796 0.0143 0.2174 11.00000 0.05 0.57 Q7 1 0.5626 -0.2055 0.3778 11.00000 0.05 0.56 Q8 1 0.6098 0.2879 0.2192 11.00000 0.05 0.56 Q9 1 0.8842 0.1884 0.1380 11.00000 0.05 0.56 Q10 1 0.4650 0.4551 0.2207 11.00000 0.05 0.56 Q11 1 -0.0593 0.4183 0.0407 11.00000 0.05 0.56 Q12 1 0.7274 0.1070 0.2164 11.00000 0.05 0.56 Q13 1 -0.2120 0.3742 0.1170 11.00000 0.05 0.55 Q14 1 0.0510 0.4630 -0.0012 11.00000 0.05 0.55 Q15 1 0.7298 0.2378 0.1949 11.00000 0.05 0.55 Q16 1 0.5043 0.6422 0.4603 11.00000 0.05 0.55 Q17 1 -0.0376 0.2386 0.1030 11.00000 0.05 0.54 Q18 1 -0.0262 0.4038 0.0522 11.00000 0.05 0.54 Q19 1 0.3803 -0.2239 0.4680 11.00000 0.05 0.54 Q20 1 0.8633 -0.1173 0.2431 11.00000 0.05 0.54