TITL 02SRC322 in C2/c CELL 0.71073 30.1313 9.8927 23.0654 90.000 118.397 90.000 ZERR 8.00 0.0004 0.0002 0.0005 0.000 0.001 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H O P CL ZN UNIT 224 272 76 8 16 4 MERG 2 OMIT -3.00 55.00 DFIX 1.4 0.001 C50 O22 FMAP 2 PLAN 10 SIZE 0.16 0.18 0.24 ACTA BOND $H L.S. 15 TEMP -123.00 WGHT 0.057200 7.481800 FVAR 0.12308 C50 1 0.024097 0.922810 0.780490 11.00000 0.03631 0.06734 = 0.07465 0.03936 0.01554 0.01208 O21 3 0.028574 0.865626 0.837415 10.25000 0.02401 0.01929 = 0.02788 0.00237 0.01027 0.00264 O22 3 0.031085 1.004153 0.833724 10.25000 0.05623 0.07332 = 0.11430 0.02976 0.02911 0.01703 MOLE 1 C1 1 0.188237 0.145288 0.210765 11.00000 0.01926 0.01443 = 0.01637 0.00149 0.01028 0.00231 C2 1 0.149343 0.057459 0.201366 11.00000 0.01597 0.01582 = 0.01864 -0.00190 0.00843 0.00220 C3 1 0.150665 -0.021255 0.252400 11.00000 0.02095 0.01585 = 0.02244 0.00128 0.01265 0.00057 AFIX 43 H3 2 0.123659 -0.080031 0.245513 11.00000 -1.20000 AFIX 0 C4 1 0.193261 -0.009881 0.313801 11.00000 0.02569 0.01773 = 0.01870 0.00438 0.01356 0.00526 C5 1 0.232951 0.076794 0.325055 11.00000 0.01986 0.02222 = 0.01550 0.00207 0.00564 0.00286 AFIX 43 H5 2 0.261521 0.082533 0.367551 11.00000 -1.20000 AFIX 0 C6 1 0.230303 0.154572 0.273575 11.00000 0.01856 0.01393 = 0.01983 -0.00145 0.00895 0.00098 C7 1 0.068209 -0.028040 0.122822 11.00000 0.01740 0.02664 = 0.02851 0.00042 0.00833 -0.00661 AFIX 137 H7A 2 0.078693 -0.122049 0.135198 11.00000 -1.50000 H7B 2 0.045027 -0.022999 0.075392 11.00000 -1.50000 H7C 2 0.051162 0.004955 0.147177 11.00000 -1.50000 AFIX 0 C9 1 0.314376 0.236157 0.338795 11.00000 0.01795 0.02592 = 0.02357 0.00105 0.00300 -0.00440 AFIX 137 H9A 2 0.310067 0.262035 0.376831 11.00000 -1.50000 H9B 2 0.338449 0.297581 0.335153 11.00000 -1.50000 H9C 2 0.327180 0.143357 0.344610 11.00000 -1.50000 AFIX 0 C10 1 0.180657 0.111414 0.081609 11.00000 0.01786 0.01575 = 0.01750 -0.00087 0.01011 0.00078 C11 1 0.224496 0.034379 0.099005 11.00000 0.01586 0.01870 = 0.01614 0.00246 0.00713 -0.00025 C12 1 0.226316 -0.062623 0.057076 11.00000 0.01846 0.01736 = 0.02181 0.00231 0.01068 0.00402 AFIX 43 H12 2 0.255899 -0.115032 0.069500 11.00000 -1.20000 AFIX 0 C13 1 0.183560 -0.081849 -0.004117 11.00000 0.02643 0.01511 = 0.02147 -0.00144 0.01456 -0.00108 C14 1 0.139587 -0.007577 -0.022928 11.00000 0.01888 0.02131 = 0.01746 -0.00170 0.00778 -0.00245 AFIX 43 H14 2 0.110907 -0.022163 -0.064642 11.00000 -1.20000 AFIX 0 C15 1 0.138310 0.088695 0.020495 11.00000 0.01713 0.01918 = 0.01859 0.00255 0.00973 0.00190 C16 1 0.307930 -0.014714 0.184647 11.00000 0.01863 0.02533 = 0.02260 0.00188 0.00399 0.00673 AFIX 137 H16A 2 0.299437 -0.110170 0.185186 11.00000 -1.50000 H16B 2 0.331318 0.014683 0.229573 11.00000 -1.50000 H16C 2 0.323856 -0.003212 0.156516 11.00000 -1.50000 AFIX 0 C17 1 0.145932 -0.204951 -0.104863 11.00000 0.03401 0.02441 = 0.02471 -0.00898 0.01064 -0.00017 AFIX 137 H17A 2 0.117689 -0.237145 -0.098720 11.00000 -1.50000 H17B 2 0.154729 -0.273894 -0.128185 11.00000 -1.50000 H17C 2 0.136180 -0.121363 -0.130780 11.00000 -1.50000 AFIX 0 C18 1 0.057977 0.174519 -0.060122 11.00000 0.01842 0.03842 = 0.02059 0.00007 0.00399 0.00521 AFIX 137 H18A 2 0.072745 0.205249 -0.087601 11.00000 -1.50000 H18B 2 0.032652 0.239979 -0.062817 11.00000 -1.50000 H18C 2 0.041954 0.086243 -0.075798 11.00000 -1.50000 AFIX 0 C19 1 0.139101 0.364070 0.109650 11.00000 0.01810 0.01383 = 0.01753 0.00123 0.00908 0.00133 C20 1 0.137574 0.437503 0.056823 11.00000 0.01731 0.01767 = 0.01895 -0.00187 0.00876 0.00003 C21 1 0.102765 0.539631 0.025383 11.00000 0.02337 0.01806 = 0.01536 0.00218 0.00748 0.00038 AFIX 43 H21 2 0.101771 0.586756 -0.011103 11.00000 -1.20000 AFIX 0 C22 1 0.069411 0.570518 0.049168 11.00000 0.01826 0.01705 = 0.02167 -0.00047 0.00618 0.00326 C23 1 0.070440 0.503538 0.103017 11.00000 0.01696 0.02091 = 0.01978 -0.00168 0.00885 0.00254 AFIX 43 H23 2 0.047977 0.528889 0.119258 11.00000 -1.20000 AFIX 0 C24 1 0.104785 0.399252 0.132533 11.00000 0.01723 0.01769 = 0.01575 -0.00119 0.00718 -0.00199 C25 1 0.178522 0.473875 -0.009499 11.00000 0.03395 0.02839 = 0.02272 0.00655 0.01988 0.00062 AFIX 137 H25A 2 0.147989 0.463303 -0.051996 11.00000 -1.50000 H25B 2 0.207724 0.440180 -0.013041 11.00000 -1.50000 H25C 2 0.183474 0.569690 0.002747 11.00000 -1.50000 AFIX 0 C26 1 0.029654 0.741201 -0.032826 11.00000 0.03455 0.02775 = 0.03116 0.01184 0.01229 0.01213 AFIX 137 H26A 2 0.059930 0.796665 -0.019382 11.00000 -1.50000 H26B 2 -0.000167 0.799698 -0.050181 11.00000 -1.50000 H26C 2 0.026543 0.677417 -0.067070 11.00000 -1.50000 AFIX 0 C27 1 0.075912 0.363979 0.211725 11.00000 0.02232 0.03406 = 0.02337 0.00275 0.01599 0.00334 AFIX 137 H27A 2 0.080784 0.459568 0.224398 11.00000 -1.50000 H27B 2 0.084102 0.308204 0.250642 11.00000 -1.50000 H27C 2 0.040688 0.348759 0.178698 11.00000 -1.50000 AFIX 0 C80 1 0.161718 -0.178313 0.358923 11.00000 0.03951 0.02459 = 0.03113 0.00931 0.01986 -0.00086 AFIX 137 H80A 2 0.129652 -0.131635 0.345826 11.00000 -1.50000 H80B 2 0.171867 -0.226381 0.400501 11.00000 -1.50000 H80C 2 0.157656 -0.243171 0.324624 11.00000 -1.50000 AFIX 0 O1 3 0.111609 0.053628 0.138435 11.00000 0.01821 0.02316 = 0.01850 0.00137 0.00788 -0.00468 O2 3 0.199661 -0.081561 0.367418 11.00000 0.02981 0.02814 = 0.02426 0.01080 0.01404 0.00092 O3 3 0.266582 0.244223 0.279789 11.00000 0.01839 0.02193 = 0.01867 0.00429 0.00418 -0.00357 O4 3 0.263055 0.064720 0.159409 11.00000 0.01697 0.02488 = 0.01975 -0.00082 0.00658 0.00630 O5 3 0.188709 -0.179240 -0.041726 11.00000 0.02913 0.02200 = 0.02571 -0.00624 0.01228 0.00283 O6 3 0.096836 0.162947 0.006911 11.00000 0.01519 0.03056 = 0.01934 -0.00239 0.00496 0.00569 O7 3 0.173216 0.398359 0.040008 11.00000 0.02358 0.02243 = 0.02351 0.00716 0.01696 0.00542 O8 3 0.033536 0.667827 0.022968 11.00000 0.02722 0.02560 = 0.02533 0.00724 0.01073 0.01133 O9 3 0.108347 0.327987 0.184556 11.00000 0.02428 0.02442 = 0.02229 0.00590 0.01676 0.00661 P1 4 0.184964 0.232902 0.141642 11.00000 0.01434 0.01444 = 0.01521 0.00122 0.00750 0.00072 CL1 5 0.052841 0.475614 0.337264 11.00000 0.02541 0.03473 = 0.02106 0.00605 0.00937 0.00935 CL2 5 0.045389 0.737533 0.217114 11.00000 0.03745 0.02611 = 0.04183 -0.00081 0.02502 -0.01065 ZN1 6 0.000000 0.606285 0.250000 10.50000 0.01739 0.01543 = 0.01825 0.00000 0.00853 0.00000 H1 2 0.228784 0.291148 0.161875 11.00000 0.02546 HKLF 4 REM 02SRC322 in C2/c REM R1 = 0.0428 for 5450 Fo > 4sig(Fo) and 0.0600 for all 6841 data REM 397 parameters refined using 1 restraints END WGHT 0.0571 7.5249 REM Highest difference peak 1.228, deepest hole -1.071, 1-sigma level 0.077 Q1 1 0.0543 0.9343 0.7721 11.00000 0.05 0.54 Q2 1 0.0000 1.0897 0.7500 10.50000 0.05 0.44 Q3 1 0.0031 0.8856 0.7911 11.00000 0.05 0.38 Q4 1 0.1818 0.1669 0.0987 11.00000 0.05 0.34 Q5 1 0.0269 0.7957 0.8182 11.00000 0.05 0.34 Q6 1 0.0313 0.8230 0.7837 11.00000 0.05 0.30 Q7 1 0.0682 0.6968 0.2528 11.00000 0.05 0.27 Q8 1 0.0808 0.4454 0.1062 11.00000 0.05 0.26 Q9 1 0.0363 1.1214 0.7721 11.00000 0.05 0.24 Q10 1 0.1158 0.4871 0.0395 11.00000 0.05 0.24