TITL 2007jmw0007 in P-1 CELL 0.71073 7.8170 9.2412 10.0613 85.450 67.970 79.532 ZERR 2.00 0.0003 0.0002 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H B O S UNIT 24 34 2 8 2 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 5 ACTA SIZE 0.16 0.08 0.02 BOND $H L.S. 6 TEMP -153.00 WGHT 0.017800 0.966600 EXTI 0.015844 FVAR 1.49526 C1 1 0.351879 0.842796 0.223168 11.00000 0.01735 0.01587 = 0.01937 -0.00126 -0.00671 -0.00309 C2 1 0.473383 0.794492 0.292279 11.00000 0.01398 0.01715 = 0.01526 -0.00127 -0.00380 -0.00274 C3 1 0.671109 0.815714 0.413521 11.00000 0.02438 0.02067 = 0.02953 -0.00251 -0.01697 -0.00042 AFIX 23 H3A 2 0.673122 0.868117 0.494877 11.00000 -1.20000 H3B 2 0.786412 0.826068 0.329797 11.00000 -1.20000 AFIX 0 C4 1 0.667114 0.655179 0.452065 11.00000 0.02732 0.02349 = 0.02513 -0.00239 -0.01655 0.00053 AFIX 23 H4A 2 0.774504 0.614332 0.480775 11.00000 -1.20000 H4B 2 0.550758 0.644909 0.534803 11.00000 -1.20000 AFIX 0 C5 1 0.552630 0.643113 0.271673 11.00000 0.01625 0.01667 = 0.01902 0.00128 -0.00730 -0.00174 C6 1 0.494367 0.576021 0.184298 11.00000 0.02459 0.01515 = 0.02886 -0.00323 -0.01444 0.00201 AFIX 43 H6 2 0.534107 0.475650 0.157322 11.00000 -1.20000 AFIX 0 C7 1 0.006472 1.157083 0.168393 11.00000 0.02159 0.01454 = 0.02088 0.00044 -0.01169 -0.00046 C8 1 0.069319 1.224490 0.277151 11.00000 0.01580 0.01438 = 0.02048 -0.00045 -0.00842 -0.00011 C9 1 -0.203971 1.175266 0.208765 11.00000 0.02259 0.02024 = 0.03641 -0.00169 -0.01775 -0.00027 AFIX 137 H9A 2 -0.231054 1.130210 0.135439 11.00000 -1.50000 H9B 2 -0.256894 1.280238 0.215254 11.00000 -1.50000 H9C 2 -0.259701 1.127078 0.301643 11.00000 -1.50000 AFIX 0 C10 1 0.100859 1.207398 0.013725 11.00000 0.03122 0.02570 = 0.02126 0.00178 -0.01198 -0.00496 AFIX 137 H10A 2 0.236350 1.194452 -0.010504 11.00000 -1.50000 H10B 2 0.052667 1.311489 0.003236 11.00000 -1.50000 H10C 2 0.074149 1.148551 -0.050841 11.00000 -1.50000 AFIX 0 C11 1 -0.070871 1.224613 0.429881 11.00000 0.02516 0.02306 = 0.02019 -0.00228 -0.00986 -0.00211 AFIX 137 H11A 2 -0.106291 1.126750 0.454842 11.00000 -1.50000 H11B 2 -0.182361 1.297410 0.438172 11.00000 -1.50000 H11C 2 -0.014575 1.249756 0.495348 11.00000 -1.50000 AFIX 0 C12 1 0.124743 1.375364 0.234054 11.00000 0.02397 0.01737 = 0.02496 0.00088 -0.01013 -0.00447 AFIX 137 H12A 2 0.159219 1.411038 0.308224 11.00000 -1.50000 H12B 2 0.019115 1.443885 0.223327 11.00000 -1.50000 H12C 2 0.231690 1.368613 0.142774 11.00000 -1.50000 AFIX 0 B1 3 0.223668 0.990424 0.223836 11.00000 0.01576 0.01904 = 0.01453 0.00209 -0.00402 -0.00426 O1 4 0.509143 0.881323 0.379818 11.00000 0.02319 0.01592 = 0.02610 -0.00484 -0.01500 0.00187 O2 4 0.675853 0.572791 0.332758 11.00000 0.02494 0.01559 = 0.02777 -0.00238 -0.01629 0.00308 O3 4 0.080588 1.000597 0.174717 11.00000 0.02126 0.01344 = 0.02583 -0.00146 -0.01314 0.00074 O4 4 0.236302 1.119651 0.274772 11.00000 0.01767 0.01668 = 0.02344 -0.00176 -0.01138 0.00112 S1 5 0.339618 0.697482 0.129753 11.00000 0.02622 0.01760 = 0.02714 -0.00347 -0.01659 0.00018 HKLF 4 REM 2007jmw0007 in P-1 REM R1 = 0.0509 for 2537 Fo > 4sig(Fo) and 0.0651 for all 3010 data REM 168 parameters refined using 0 restraints END WGHT 0.0065 0.9762 REM Highest difference peak 0.331, deepest hole -0.293, 1-sigma level 0.069 Q1 1 0.2859 0.9113 0.2349 11.00000 0.05 0.33 Q2 1 0.5181 0.7199 0.2786 11.00000 0.05 0.32 Q3 1 0.0413 1.2002 0.2133 11.00000 0.05 0.30 Q4 1 0.4749 0.5943 0.2852 11.00000 0.05 0.29 Q5 1 0.0494 1.0807 0.1685 11.00000 0.05 0.29