TITL 2005src1626 in C2/c CELL 0.71073 42.3472 9.8258 17.1627 90.000 99.789 90.000 ZERR 8.00 0.0010 0.0003 0.0003 0.000 0.001 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H P S CL PD UNIT 256 288 16 16 16 16 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 EXYZ C31 C131 EADP C31 C131 exyz c34 c134 eadp c34 c134 FMAP 2 PLAN 5 SIZE 0.04 0.20 0.24 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.035100 21.650999 FVAR 1.09494 0.55076 CL1 5 0.186067 0.689975 0.100417 11.00000 0.02247 0.01776 = 0.03966 -0.00376 0.00354 -0.00046 CL2 5 0.091182 0.277108 0.216794 11.00000 0.03463 0.03017 = 0.03590 0.01321 0.01385 0.00459 PD1 6 0.165040 0.472098 0.079845 11.00000 0.01640 0.01531 = 0.01937 -0.00071 0.00475 0.00187 PD2 6 0.099880 0.410101 0.109420 11.00000 0.01969 0.01831 = 0.02378 0.00443 0.00504 0.00175 MOLE 1 C1 1 0.161970 0.167782 0.153558 11.00000 0.01967 0.01700 = 0.02000 -0.00084 0.00596 0.00240 AFIX 13 H1 2 0.157468 0.208625 0.203903 11.00000 -1.20000 AFIX 0 C2 1 0.197874 0.184300 0.150420 11.00000 0.02075 0.01641 = 0.02209 -0.00055 0.00613 0.00258 AFIX 23 H2A 2 0.202900 0.142544 0.101474 11.00000 -1.20000 H2B 2 0.210855 0.138242 0.196311 11.00000 -1.20000 AFIX 0 C3 1 0.149846 0.022421 0.147791 11.00000 0.02136 0.02133 = 0.02652 -0.00360 0.00517 -0.00132 AFIX 23 H3A 2 0.156912 -0.022692 0.102123 11.00000 -1.20000 H3B 2 0.126124 0.022922 0.138348 11.00000 -1.20000 AFIX 0 C4 1 0.162113 -0.059088 0.223172 11.00000 0.03451 0.02029 = 0.02778 0.00202 0.01089 -0.00406 AFIX 137 H4A 2 0.185458 -0.068226 0.229624 11.00000 -1.50000 H4B 2 0.152272 -0.149646 0.218998 11.00000 -1.50000 H4C 2 0.156440 -0.011427 0.269018 11.00000 -1.50000 AFIX 0 C5 1 0.212273 0.406765 0.256867 11.00000 0.02198 0.01291 = 0.02026 0.00006 0.00884 -0.00138 C6 1 0.186126 0.454899 0.288205 11.00000 0.02262 0.02240 = 0.02758 -0.00546 0.00891 0.00164 AFIX 43 H6 2 0.166974 0.480078 0.253949 11.00000 -1.20000 AFIX 0 C7 1 0.188080 0.466029 0.369471 11.00000 0.02900 0.02550 = 0.02898 -0.00615 0.01457 -0.00297 AFIX 43 H7 2 0.170029 0.496254 0.390846 11.00000 -1.20000 AFIX 0 C8 1 0.216179 0.433313 0.419373 11.00000 0.03955 0.01831 = 0.01989 -0.00114 0.01343 -0.00458 AFIX 43 H8 2 0.217357 0.441167 0.474962 11.00000 -1.20000 AFIX 0 C9 1 0.242807 0.388880 0.388773 11.00000 0.02949 0.02046 = 0.02403 0.00163 0.00118 0.00218 AFIX 43 H9 2 0.262253 0.368428 0.423220 11.00000 -1.20000 AFIX 0 C10 1 0.240738 0.374660 0.307483 11.00000 0.02167 0.01954 = 0.02231 -0.00074 0.00720 -0.00164 AFIX 43 H10 2 0.258719 0.343044 0.286308 11.00000 -1.20000 AFIX 0 C11 1 0.246434 0.386843 0.123751 11.00000 0.01869 0.01785 = 0.01750 0.00204 0.00304 -0.00003 C12 1 0.263474 0.278646 0.101038 11.00000 0.02278 0.01932 = 0.03435 -0.00086 0.01166 0.00046 AFIX 43 H12 2 0.255581 0.188542 0.103603 11.00000 -1.20000 AFIX 0 C13 1 0.292268 0.301535 0.074329 11.00000 0.02522 0.02346 = 0.03809 -0.00446 0.01268 0.00349 AFIX 43 H13 2 0.303891 0.226790 0.058370 11.00000 -1.20000 AFIX 0 C14 1 0.303972 0.430803 0.070868 11.00000 0.01952 0.03088 = 0.02489 -0.00013 0.00455 -0.00446 AFIX 43 H14 2 0.323518 0.445571 0.051979 11.00000 -1.20000 AFIX 0 C15 1 0.287248 0.540763 0.095021 11.00000 0.02053 0.02155 = 0.03430 0.00154 0.00437 -0.00493 AFIX 43 H15 2 0.295498 0.630442 0.093434 11.00000 -1.20000 AFIX 0 C16 1 0.258585 0.518653 0.121305 11.00000 0.02096 0.01716 = 0.03199 -0.00260 0.00425 0.00205 AFIX 43 H16 2 0.247101 0.593397 0.137774 11.00000 -1.20000 AFIX 0 P1 3 0.207323 0.366596 0.152336 11.00000 0.01621 0.01563 = 0.01932 -0.00075 0.00518 0.00098 S1 4 0.140246 0.265651 0.069687 11.00000 0.01962 0.01638 = 0.02023 -0.00140 0.00442 -0.00093 MOLE 2 C21 1 0.101296 0.710766 0.023732 11.00000 0.02798 0.01690 = 0.02686 0.00215 0.01106 0.00465 AFIX 13 H21 2 0.116318 0.752759 0.068541 11.00000 -1.20000 AFIX 0 C22 1 0.067768 0.700981 0.044751 11.00000 0.02817 0.02526 = 0.03395 0.00637 0.01269 0.01114 AFIX 23 H22A 2 0.052598 0.666518 -0.001331 11.00000 -1.20000 H22B 2 0.060506 0.792479 0.058182 11.00000 -1.20000 AFIX 0 C23 1 0.101118 0.794282 -0.051689 11.00000 0.03465 0.02212 = 0.03004 0.00740 0.00894 0.00492 AFIX 23 H23A 2 0.085338 0.753680 -0.094570 11.00000 -1.20000 H23B 2 0.093769 0.887645 -0.042481 11.00000 -1.20000 AFIX 0 C24 1 0.133163 0.803374 -0.079368 11.00000 0.03358 0.03060 = 0.03196 0.00659 0.00956 -0.00124 AFIX 137 H24A 2 0.149427 0.836727 -0.036049 11.00000 -1.50000 H24B 2 0.131462 0.866253 -0.124212 11.00000 -1.50000 H24C 2 0.139333 0.713026 -0.095752 11.00000 -1.50000 AFIX 0 C25 1 0.083300 0.690890 0.215693 11.00000 0.01944 0.02592 = 0.03061 0.00497 0.01253 0.00225 C26 1 0.102973 0.633232 0.279620 11.00000 0.02255 0.02214 = 0.03365 0.00414 0.01232 0.00280 AFIX 43 H26 2 0.109296 0.540690 0.277731 11.00000 -1.20000 AFIX 0 C27 1 0.113509 0.710892 0.346750 11.00000 0.02582 0.03132 = 0.02596 0.00580 0.00823 -0.00198 AFIX 43 H27 2 0.127015 0.671121 0.390717 11.00000 -1.20000 AFIX 0 C28 1 0.104482 0.844904 0.349821 11.00000 0.02959 0.02688 = 0.03569 -0.00178 0.01182 -0.00460 AFIX 43 H28 2 0.111377 0.896673 0.396353 11.00000 -1.20000 AFIX 0 C29 1 0.085579 0.904238 0.286078 11.00000 0.04069 0.02029 = 0.04774 0.00269 0.01081 0.00551 AFIX 43 H29 2 0.080039 0.997772 0.287617 11.00000 -1.20000 AFIX 0 C30 1 0.074574 0.826887 0.219248 11.00000 0.03428 0.03038 = 0.03655 0.00561 0.00585 0.00567 AFIX 43 H30 2 0.060977 0.867201 0.175620 11.00000 -1.20000 AFIX 0 PART 1 C31 1 0.026309 0.549289 0.132864 21.00000 0.02142 0.03050 = 0.02352 -0.00020 0.00815 0.00005 C32 1 0.017667 0.428725 0.158609 21.00000 0.02750 0.03841 = 0.05413 0.02003 -0.00335 0.00118 AFIX 43 H32 2 0.033321 0.359290 0.171092 21.00000 -1.20000 AFIX 0 C33 1 -0.014053 0.402977 0.167502 21.00000 0.02751 0.05058 = 0.04645 0.02692 -0.00515 -0.00690 AFIX 43 H33 2 -0.019317 0.320662 0.191356 21.00000 -1.20000 AFIX 0 C34 1 -0.037031 0.494786 0.142271 21.00000 0.02577 0.04550 = 0.04228 -0.01295 0.01069 -0.00694 AFIX 43 H34 2 -0.058660 0.475270 0.146358 21.00000 -1.20000 AFIX 0 C35 1 -0.029537 0.616784 0.110573 21.00000 0.02391 0.05086 = 0.09243 -0.01655 0.01978 0.00605 AFIX 43 H35 2 -0.045857 0.681712 0.093362 21.00000 -1.20000 AFIX 0 C36 1 0.002274 0.644532 0.103869 21.00000 0.03117 0.04178 = 0.08817 0.02947 0.01207 0.00860 AFIX 43 H36 2 0.007633 0.726707 0.080025 21.00000 -1.20000 AFIX 0 PART 0 P2 3 0.068056 0.586533 0.128714 11.00000 0.01959 0.02445 = 0.02727 0.00577 0.00850 0.00516 S2 4 0.113739 0.533944 0.008051 11.00000 0.01999 0.01762 = 0.02095 0.00193 0.00465 0.00268 PART 2 SAME C31 > C36 C131 1 0.026309 0.549289 0.132864 -21.00000 0.02142 0.03050 = 0.02352 -0.00020 0.00815 0.00005 C132 1 0.015893 0.421283 0.123776 -21.00000 0.02296 0.03042 = 0.04153 -0.01824 -0.01340 0.00785 AFIX 43 H132 2 0.030093 0.350531 0.114534 -21.00000 -1.20000 AFIX 0 C133 1 -0.015992 0.392019 0.127934 -21.00000 0.01602 0.03755 = 0.03609 -0.00198 -0.01537 -0.00400 AFIX 43 H133 2 -0.023495 0.300988 0.120923 -21.00000 -1.20000 AFIX 0 C134 1 -0.037031 0.494786 0.142271 -21.00000 0.02577 0.04550 = 0.04228 -0.01295 0.01069 -0.00694 AFIX 43 H134 2 -0.058756 0.474202 0.144763 -21.00000 -1.20000 AFIX 0 C135 1 -0.026133 0.623844 0.152558 -21.00000 0.01965 0.03672 = 0.05169 -0.01564 0.01765 0.00250 AFIX 43 H135 2 -0.040299 0.695239 0.160994 -21.00000 -1.20000 AFIX 0 C136 1 0.005999 0.651716 0.150733 -21.00000 0.02813 0.02224 = 0.05314 0.00352 0.01479 0.00390 AFIX 43 H136 2 0.014081 0.741116 0.161746 -21.00000 -1.20000 HKLF 4 REM 2005src1626 in C2/c REM R1 = 0.0378 for 6439 Fo > 4sig(Fo) and 0.0533 for all 8059 data REM 400 parameters refined using 12 restraints END WGHT 0.0350 21.7244 REM Highest difference peak 1.286, deepest hole -1.131, 1-sigma level 0.116 Q1 1 0.0838 0.4211 0.1277 11.00000 0.05 1.29 Q2 1 0.1463 0.1683 0.0103 11.00000 0.05 0.73 Q3 1 0.0724 0.3221 0.2286 11.00000 0.05 0.73 Q4 1 0.1452 0.5380 0.0303 11.00000 0.05 0.53 Q5 1 0.0003 0.0654 0.0733 11.00000 0.05 0.51