TITL 2009src0345pbca in Pbca CELL 0.71073 6.8700 23.3867 24.3510 90.000 90.000 90.000 ZERR 8.00 0.0003 0.0014 0.0015 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O SI CL UNIT 120 152 32 56 8 8 MERG 2 OMIT -3.00 50.00 SHEL 7 0.77 FMAP 2 PLAN 20 SIZE 0.05 0.12 0.17 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.040000 71.961502 FVAR 0.27624 MOLE 1 C2 1 0.585268 0.235598 0.456586 11.00000 0.02538 0.02199 = 0.06906 0.01435 0.00017 -0.00321 AFIX 43 H2 2 0.612808 0.267608 0.479313 11.00000 -1.20000 AFIX 0 C3 1 0.555922 0.243031 0.402424 11.00000 0.02980 0.03617 = 0.08111 0.02628 0.00302 0.00451 C4 1 0.512370 0.195788 0.370777 11.00000 0.03215 0.02320 = 0.06700 0.01352 -0.00131 -0.00043 AFIX 43 H4 2 0.490450 0.200303 0.332502 11.00000 -1.20000 AFIX 0 C5 1 0.500307 0.142416 0.393830 11.00000 0.02235 0.03943 = 0.04792 0.01291 0.00365 -0.00526 C6 1 0.536351 0.134000 0.449687 11.00000 0.01387 0.04316 = 0.04868 0.00703 0.00056 -0.00126 C7 1 0.614878 0.172066 0.536814 11.00000 0.03449 0.03038 = 0.05816 0.01206 -0.00131 -0.00810 AFIX 23 H7A 2 0.526747 0.195506 0.559790 11.00000 -1.20000 H7B 2 0.750839 0.182700 0.545603 11.00000 -1.20000 AFIX 0 C8 1 0.573431 0.301353 0.376684 11.00000 0.05518 0.04055 = 0.07722 0.02316 0.01456 0.01047 AFIX 137 H8A 2 0.578290 0.330478 0.405586 11.00000 -1.50000 H8B 2 0.460602 0.308364 0.352998 11.00000 -1.50000 H8C 2 0.692796 0.303172 0.354717 11.00000 -1.50000 AFIX 0 C22 1 0.948481 -0.019155 0.618100 11.00000 0.01817 0.05190 = 0.06140 0.02838 -0.00651 -0.00510 AFIX 43 H22 2 0.988391 -0.044503 0.589770 11.00000 -1.20000 AFIX 0 C23 1 0.998049 -0.031498 0.670745 11.00000 0.03222 0.08431 = 0.03620 0.02252 -0.00816 -0.01407 C24 1 0.946294 0.009294 0.710079 11.00000 0.02865 0.08297 = 0.02726 0.02502 -0.01374 -0.02069 AFIX 43 H24 2 0.985788 0.004418 0.747173 11.00000 -1.20000 AFIX 0 C25 1 0.840356 0.055651 0.695655 11.00000 0.02803 0.07043 = 0.03664 -0.00027 -0.00055 -0.02516 C26 1 0.776072 0.066781 0.641007 11.00000 0.02350 0.05716 = 0.02896 0.01227 0.00194 -0.01600 C27 1 0.773823 0.038901 0.547387 11.00000 0.02786 0.03135 = 0.04131 0.00978 0.00292 -0.00258 AFIX 23 H27A 2 0.723251 0.003070 0.531106 11.00000 -1.20000 H27B 2 0.882104 0.052975 0.524215 11.00000 -1.20000 AFIX 0 C28 1 1.100768 -0.084123 0.686192 11.00000 0.03247 0.09609 = 0.08213 0.05801 -0.00815 0.00556 AFIX 137 H28A 2 1.018544 -0.106784 0.710848 11.00000 -1.50000 H28B 2 1.222516 -0.074312 0.704929 11.00000 -1.50000 H28C 2 1.129830 -0.106413 0.653114 11.00000 -1.50000 AFIX 0 C31 1 0.328233 0.068378 0.570429 11.00000 0.03091 0.04018 = 0.04413 0.01464 0.00482 -0.00096 AFIX 137 H31A 2 0.230076 0.088457 0.548499 11.00000 -1.50000 H31B 2 0.305471 0.075888 0.609498 11.00000 -1.50000 H31C 2 0.319166 0.027187 0.563492 11.00000 -1.50000 AFIX 0 N1 3 0.575573 0.182306 0.478873 11.00000 0.02232 0.02834 = 0.05193 0.00782 -0.00316 0.00246 N5 3 0.451989 0.094214 0.357348 11.00000 0.03233 0.04785 = 0.05582 0.02785 -0.00336 -0.01752 N21 3 0.843467 0.028289 0.604289 11.00000 0.02127 0.05040 = 0.03589 0.01888 -0.00285 -0.00616 N25 3 0.793692 0.097404 0.738625 11.00000 0.03833 0.09740 = 0.06647 0.00856 -0.01015 -0.03806 O5A 4 0.378497 0.105502 0.312448 11.00000 0.05493 0.07282 = 0.06045 0.03828 -0.01279 -0.01662 O5B 4 0.488389 0.046522 0.374041 11.00000 0.04598 0.03682 = 0.05162 0.00933 0.00453 -0.00426 O6 4 0.533705 0.087113 0.475382 11.00000 0.02824 0.02368 = 0.04724 0.01545 -0.00322 -0.00981 O25A 4 0.728493 0.143132 0.726750 11.00000 0.06586 0.13942 = 0.07105 -0.02536 -0.00679 0.04228 O25B 4 0.814422 0.083359 0.785446 11.00000 0.18225 0.07689 = 0.05119 -0.00714 0.00493 -0.08257 O26 4 0.665247 0.106687 0.623851 11.00000 0.03145 0.06578 = 0.04364 0.00645 -0.00210 0.00198 SI1 5 0.574644 0.094166 0.551088 11.00000 0.02578 0.04011 = 0.04750 0.01033 -0.00001 -0.00422 CL2 6 0.043825 0.145931 0.456158 11.00000 0.03150 0.05222 = 0.07197 0.01472 0.00111 0.00401 MOLE 2 O1W 4 0.533355 0.266447 0.652752 11.00000 0.08360 0.04484 = 0.34974 0.06464 -0.03703 -0.01338 HKLF 4 REM 2009src0345pbca in Pbca REM R1 = 0.1744 for 2812 Fo > 4sig(Fo) and 0.1940 for all 3395 data REM 256 parameters refined using 0 restraints END WGHT 0.0400 71.9528 REM Highest difference peak 1.266, deepest hole -0.517, 1-sigma level 0.133 Q1 1 0.2656 0.2344 0.2479 11.00000 0.05 1.27 Q2 1 0.5692 0.2589 0.6340 11.00000 0.05 0.80 Q3 1 0.5166 0.2643 0.7002 11.00000 0.05 0.78 Q4 1 0.5288 0.2958 0.6343 11.00000 0.05 0.62 Q5 1 0.4410 0.2669 0.6332 11.00000 0.05 0.59 Q6 1 0.5489 0.0846 0.5106 11.00000 0.05 0.45 Q7 1 0.0585 0.1917 0.4313 11.00000 0.05 0.44 Q8 1 0.4921 0.2521 0.5445 11.00000 0.05 0.44 Q9 1 0.4631 0.2223 0.7085 11.00000 0.05 0.43 Q10 1 0.6021 0.2093 0.6218 11.00000 0.05 0.42 Q11 1 0.4217 0.2952 0.3573 11.00000 0.05 0.41 Q12 1 0.9909 -0.0314 0.7967 11.00000 0.05 0.40 Q13 1 0.7364 0.2189 0.7284 11.00000 0.05 0.39 Q14 1 0.3871 0.0118 0.3584 11.00000 0.05 0.39 Q15 1 0.2540 0.2913 0.3501 11.00000 0.05 0.39 Q16 1 1.1693 -0.0875 0.5918 11.00000 0.05 0.38 Q17 1 0.7219 0.1723 0.7129 11.00000 0.05 0.38 Q18 1 1.0824 -0.0382 0.6040 11.00000 0.05 0.38 Q19 1 0.7231 0.1058 0.7824 11.00000 0.05 0.37 Q20 1 0.4114 0.0124 0.5497 11.00000 0.05 0.37