TITL 01SRC618 in P-1 CELL 0.71073 10.6895 13.4060 13.6885 93.628 93.588 113.060 ZERR 4 0.0002 0.0002 0.0002 0.003 0.003 0.003 LATT 1 SFAC C H B O F FE UNIT 76 20 4 8 40 4 WGHT 0.000000 FVAR 0.14230 FE1 6 0.567695 0.245889 0.459209 11.00000 0.01765 0.01826 = 0.01605 0.00117 0.00231 0.00779 FE2 6 0.321351 -0.253829 1.031811 11.00000 0.01799 0.02095 = 0.01531 0.00301 0.00347 0.00876 F16 5 0.123742 -0.106088 1.214311 11.00000 0.03212 0.01798 = 0.02493 0.00534 0.00564 0.01144 F17 5 0.013901 -0.151945 1.387357 11.00000 0.04047 0.02811 = 0.02211 -0.00347 0.00851 0.01763 F6 5 0.368473 0.407452 0.640387 11.00000 0.03247 0.01899 = 0.02816 0.00166 0.00411 0.01268 F20 5 0.029197 -0.478303 1.138294 11.00000 0.03239 0.01958 = 0.02160 -0.00025 0.00862 0.01158 F14 5 -0.300152 -0.356874 0.872052 11.00000 0.01986 0.03797 = 0.02935 -0.00234 -0.00164 0.01130 F15 5 -0.124975 -0.403558 0.991378 11.00000 0.02329 0.02172 = 0.02441 0.00349 0.00331 0.00600 F5 5 0.150732 0.061969 0.469824 11.00000 0.02790 0.02015 = 0.02545 0.00788 -0.00014 0.00603 F19 5 -0.079881 -0.522834 1.310853 11.00000 0.03061 0.01977 = 0.02881 0.00816 0.01120 0.00700 F9 5 0.296340 0.033366 0.805611 11.00000 0.02889 0.03232 = 0.02126 0.01454 0.00718 0.01291 F18 5 -0.084913 -0.360013 1.436683 11.00000 0.02706 0.03519 = 0.01774 0.00549 0.00990 0.01119 F10 5 0.363686 0.053016 0.620078 11.00000 0.02524 0.02117 = 0.02121 0.00345 0.00463 0.01165 F11 5 0.199165 -0.041329 0.997670 11.00000 0.02695 0.02165 = 0.02509 0.00455 0.00088 0.00933 F2 5 0.155313 0.418613 0.300866 11.00000 0.03894 0.02922 = 0.02989 0.00663 0.00005 0.02225 F1 5 0.375459 0.431698 0.416840 11.00000 0.02869 0.01883 = 0.02870 0.00436 0.00221 0.00838 F12 5 0.024486 0.004086 0.877805 11.00000 0.03689 0.03009 = 0.02596 0.01015 0.00527 0.02017 F3 5 -0.068651 0.227962 0.269837 11.00000 0.02340 0.04971 = 0.01949 0.00073 -0.00337 0.02232 F7 5 0.306756 0.388393 0.828897 11.00000 0.04164 0.03554 = 0.02784 -0.00982 0.00749 0.01948 F4 5 -0.070401 0.050220 0.354326 11.00000 0.02075 0.03615 = 0.03078 0.00377 -0.00614 0.00124 F8 5 0.269101 0.201514 0.911804 11.00000 0.02868 0.04766 = 0.01575 0.00167 0.00792 0.01204 F13 5 -0.228239 -0.151645 0.816070 11.00000 0.02992 0.04851 = 0.02426 0.00502 -0.00190 0.02760 O1 4 0.519962 0.341482 0.282872 11.00000 0.04081 0.04013 = 0.01747 0.01014 0.00791 0.01986 O4 4 0.336373 -0.394371 1.181322 11.00000 0.03462 0.03675 = 0.02327 0.01201 0.00503 0.01957 O3 4 0.416469 -0.056064 1.165228 11.00000 0.02876 0.03201 = 0.03331 -0.01005 -0.00045 0.00888 C31 1 -0.176604 -0.279301 0.901733 11.00000 0.01573 0.02866 = 0.01621 -0.00877 0.00396 0.00600 C12 1 0.040884 0.143406 0.369968 11.00000 0.01654 0.02331 = 0.01394 0.00067 0.00054 0.00185 C20 1 0.244297 -0.299438 0.882512 11.00000 0.02000 0.02688 = 0.01291 -0.00139 0.00270 0.00965 AFIX 43 H20 2 0.151104 -0.322938 0.858095 11.00000 -1.20000 AFIX 0 C13 1 0.154993 0.152169 0.427335 11.00000 0.02112 0.02149 = 0.01153 0.00229 0.00373 0.01096 C33 1 0.083502 -0.289209 1.170861 11.00000 0.01085 0.01695 = 0.01350 0.00190 0.00158 0.00596 C5 1 0.684948 0.338443 0.587270 11.00000 0.01249 0.02125 = 0.02220 -0.00045 0.00069 0.00568 AFIX 43 H5 2 0.655123 0.377642 0.634075 11.00000 -1.20000 AFIX 0 C9 1 0.266800 0.335058 0.400649 11.00000 0.01671 0.01588 = 0.01777 -0.00182 0.00335 0.00503 C29 1 -0.012433 -0.097332 0.906020 11.00000 0.02005 0.01982 = 0.01697 0.00197 0.00728 0.00861 C28 1 0.077503 -0.122995 0.966140 11.00000 0.02187 0.02565 = 0.01482 -0.00291 0.00063 0.01178 C32 1 -0.083714 -0.301116 0.963740 11.00000 0.02319 0.02168 = 0.01487 0.00214 0.00543 0.01321 C30 1 -0.138138 -0.174517 0.874337 11.00000 0.02628 0.03779 = 0.01496 0.00249 0.00341 0.02333 C8 1 0.271860 0.245232 0.444712 11.00000 0.01665 0.01639 = 0.01395 -0.00013 0.00407 0.00615 C11 1 0.042530 0.234369 0.327239 11.00000 0.02243 0.03455 = 0.01106 0.00236 0.00188 0.01828 C38 1 0.029331 -0.394784 1.199357 11.00000 0.01589 0.02064 = 0.01504 -0.00236 0.00134 0.00897 C34 1 0.074634 -0.210642 1.237580 11.00000 0.01438 0.01786 = 0.02023 0.00403 -0.00026 0.00539 O2 4 0.387568 0.024910 0.383265 11.00000 0.03033 0.02348 = 0.03795 -0.00640 -0.00095 0.01019 C15 1 0.352076 0.313282 0.680540 11.00000 0.01741 0.01567 = 0.02107 0.00137 -0.00028 0.00527 C26 1 0.327092 -0.338121 1.123067 11.00000 0.01524 0.02977 = 0.02091 0.00036 0.00536 0.01108 C25 1 0.378832 -0.133851 1.112436 11.00000 0.01950 0.03165 = 0.02036 0.00923 0.00499 0.01237 C35 1 0.018925 -0.231619 1.325520 11.00000 0.01614 0.02205 = 0.01713 -0.00528 0.00068 0.01060 C24 1 0.310374 -0.366504 0.914733 11.00000 0.02785 0.02151 = 0.01583 0.00151 0.00542 0.01044 AFIX 43 H24 2 0.268569 -0.443128 0.917148 11.00000 -1.20000 AFIX 0 C19 1 0.351299 0.138862 0.669663 11.00000 0.01102 0.02161 = 0.01676 -0.00139 0.00177 0.00643 B2 3 0.143886 -0.259151 1.067752 11.00000 0.02239 0.00769 = 0.01827 -0.00269 -0.00014 0.00380 C27 1 0.045465 -0.225514 0.997078 11.00000 0.02290 0.01962 = 0.01342 0.00199 0.00616 0.01250 C18 1 0.317159 0.127767 0.765210 11.00000 0.01801 0.02307 = 0.01726 0.00675 -0.00045 0.00672 C22 1 0.470368 -0.191838 0.930385 11.00000 0.02519 0.03128 = 0.02099 0.00204 0.00997 0.00631 AFIX 43 H22 2 0.554226 -0.130042 0.944058 11.00000 -1.20000 AFIX 0 C1 1 0.751585 0.378741 0.503671 11.00000 0.01784 0.01722 = 0.02867 0.00169 0.00287 0.00357 AFIX 43 H1 2 0.773262 0.449710 0.483619 11.00000 -1.20000 AFIX 0 C17 1 0.301447 0.211002 0.817727 11.00000 0.01953 0.03424 = 0.00917 0.00068 0.00465 0.00935 C7 1 0.459412 0.112973 0.413349 11.00000 0.03072 0.02762 = 0.01798 0.00368 0.00264 0.01945 C37 1 -0.026820 -0.418975 1.286846 11.00000 0.01578 0.01583 = 0.02112 0.00165 0.00264 0.00433 C10 1 0.155267 0.329960 0.342747 11.00000 0.02736 0.02735 = 0.01483 0.00565 0.00439 0.01932 C36 1 -0.031655 -0.337677 1.350061 11.00000 0.01701 0.02800 = 0.01169 0.00236 0.00473 0.00641 C4 1 0.670538 0.229151 0.588854 11.00000 0.01535 0.02329 = 0.01888 0.00456 0.00082 0.00467 AFIX 43 H4 2 0.627736 0.181443 0.636391 11.00000 -1.20000 AFIX 0 C14 1 0.369657 0.231937 0.622918 11.00000 0.01567 0.02095 = 0.01399 0.00039 -0.00033 0.00807 C2 1 0.780686 0.294859 0.454632 11.00000 0.01384 0.03099 = 0.02335 0.00195 0.00421 0.00653 AFIX 43 H2 2 0.825900 0.300199 0.396398 11.00000 -1.20000 AFIX 0 C6 1 0.537322 0.303430 0.352922 11.00000 0.02137 0.02693 = 0.02188 -0.00284 0.00544 0.01170 C23 1 0.449351 -0.299472 0.942648 11.00000 0.02817 0.03168 = 0.01683 0.00407 0.00879 0.01915 AFIX 43 H23 2 0.517160 -0.323794 0.965911 11.00000 -1.20000 AFIX 0 C16 1 0.320797 0.305703 0.775766 11.00000 0.02038 0.02659 = 0.02033 -0.00940 0.00215 0.01092 C3 1 0.731293 0.203074 0.506871 11.00000 0.01908 0.02716 = 0.02311 -0.00114 -0.00339 0.01184 AFIX 43 H3 2 0.737254 0.135245 0.490502 11.00000 -1.20000 AFIX 0 C21 1 0.342534 -0.191605 0.893462 11.00000 0.03488 0.02702 = 0.01574 0.00701 0.00952 0.01812 AFIX 43 H21 2 0.326521 -0.129056 0.878751 11.00000 -1.20000 AFIX 0 B1 3 0.399670 0.244906 0.510357 11.00000 0.02202 0.00505 = 0.01783 0.00047 0.00394 0.00273 HKLF 4 REM 01SRC618 in P-1 REM R1 = 0.0431 for 4084 Fo > 4sig(Fo) and 0.0829 for all 6094 data REM 595 parameters refined using 0 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.356, deepest hole -0.431, 1-sigma level 0.084 Q1 1 0.3131 -0.2228 1.1292 11.00000 0.05 0.36 Q2 1 -0.0847 -0.2585 1.3988 11.00000 0.05 0.34 Q3 1 0.1177 0.1585 0.2814 11.00000 0.05 0.33 Q4 1 0.4216 -0.1044 1.0027 11.00000 0.05 0.32 Q5 1 0.3591 0.2781 0.8109 11.00000 0.05 0.31 Q6 1 0.4555 0.2947 0.2186 11.00000 0.05 0.31 Q7 1 0.4256 0.4973 0.8376 11.00000 0.05 0.31 Q8 1 0.2582 -0.0770 0.7252 11.00000 0.05 0.30 Q9 1 0.4436 0.4572 0.7581 11.00000 0.05 0.30 Q10 1 0.6242 0.3329 0.4334 11.00000 0.05 0.30 Q11 1 0.3144 -0.1433 0.8235 11.00000 0.05 0.29 Q12 1 -0.0954 -0.3518 0.9824 11.00000 0.05 0.29 Q13 1 0.1579 0.2664 0.2727 11.00000 0.05 0.29 Q14 1 0.0144 -0.2775 0.9582 11.00000 0.05 0.29 Q15 1 0.5180 0.4608 0.2719 11.00000 0.05 0.29 Q16 1 0.3312 -0.3728 1.0059 11.00000 0.05 0.29 Q17 1 0.2223 -0.4551 1.2062 11.00000 0.05 0.29 Q18 1 0.1603 0.1401 0.8580 11.00000 0.05 0.29 Q19 1 0.3574 0.1824 0.8019 11.00000 0.05 0.29 Q20 1 0.2599 0.3013 0.3278 11.00000 0.05 0.29