TITL 2005src1566 in R-3 CELL 0.71073 24.5955 24.5955 48.2782 90.000 90.000 120.000 ZERR 6.00 0.0021 0.0021 0.0061 0.000 0.000 0.000 LATT 3 SYMM - Y, X - Y, Z SYMM - X + Y, - X, Z SFAC C H B O F FE GA UNIT 864 576 18 48 468 24 24 MERG 2 OMIT -3.00 55.00 OMIT 0 0 9 OMIT -1 4 4 OMIT -4 4 1 OMIT 1 2 5 OMIT -1 2 6 OMIT -4 4 7 EQIV $1 -Y+1, X-Y+1, Z EQIV $2 -X+Y, -X+1, Z EQIV $3 -Y+1, X-Y+2, Z EQIV $4 -X+Y-1, -X+1, Z EQIV $5 y-2/3, -x+y+2/3, -z-1/3 EQIV $6 x-y+4/3, x+2/3, -z-1/3 FREE F55 F55_$1 FREE F55 F55_$2 FREE FE2 FE2_$1 FREE FE2 FE2_$2 FREE C101 O111_$1 FREE C101 C103_$1 FREE C101 C105_$2 FREE C101 C101_$1 FREE C101 C101_$2 FREE C101 C102_$1 FREE C101 C105_$1 FREE C101 C104_$2 FREE C101 C102_$2 FREE C101 C103_$2 FREE C101 C104_$1 FREE C101 FE2_$1 FREE C101 FE2_$2 FREE C101 O112_$2 FREE C101 C112_$2 FREE C101 C111_$1 FREE C102 C102_$2 FREE C102 C102_$1 FREE C102 C105_$1 FREE C102 C101_$2 FREE C102 C105_$2 FREE C102 C101_$1 FREE C102 C106_$2 FREE C102 C103_$1 FREE C102 C107_$2 FREE C102 FE2_$1 FREE C102 C112_$2 FREE C102 C108_$1 FREE C102 C103_$1 FREE C102 O112_$2 FREE C102 C104_$1 FREE C102 C111_$1 FREE C102 C109_$1 FREE C102 FE2_$2 FREE C103 C107_$2 FREE C103 C105_$1 FREE C103 C111_$1 FREE C103 C104_$1 FREE C103 C102_$2 FREE C103 C110_$1 FREE C103 C101_$1 FREE C103 O112_$1 FREE C103 C112_$1 FREE C103 C101_$2 FREE C103 C108_$1 FREE C103 C103_$1 FREE C103 C103_$2 FREE C103 C112_$2 FREE C103 C108_$2 FREE C103 FE2_$1 FREE C103 FE2_$2 FREE C104 O112_$1 FREE C104 C112_$1 FREE C104 C106_$2 FREE C104 C107_$2 FREE C104 C102_$2 FREE C104 FE2_$1 FREE C104 C103_$2 FREE C104 C101_$1 FREE C104 C101_$2 FREE C104 C105_$1 FREE C104 FE2_$2 FREE C105 FE2_$1 FREE C105 O111_$1 FREE C105 C111_$1 FREE C105 C107_$2 FREE C105 C101_$1 FREE C105 C102_$2 FREE C105 C106_$1 FREE C105 C103_$2 FREE C105 C101_$2 FREE C105 C102_$1 FREE C105 C105_$1 FREE C105 C105_$2 FREE C105 C104_$2 FREE C106 F142 FREE C106 O111_$2 FREE C106 C109_$1 FREE C106 C111_$1 FREE C106 C112_$2 FREE C106 C104_$1 FREE C106 C105_$2 FREE C106 C110_$2 FREE C106 C102_$1 FREE C106 F54_$1 FREE C106 O111_$1 FREE C106 O112_$2 FREE C107 C103_$1 FREE C107 C102_$1 FREE C107 C108_$2 FREE C107 C108_$1 FREE C107 C104_$1 FREE C107 C109_$1 FREE C107 O112_$2 FREE C107 C112_$2 FREE C107 C105_$1 FREE C107 FE2_$1 FREE C107 FE2_$2 FREE C108 C102_$2 FREE C108 C107_$1 FREE C108 C107_$2 FREE C108 C103_$2 FREE C108 C108_$2 FREE C108 C108_$1 FREE C108 C103_$1 FREE C108 C111_$1 FREE C108 C112_$2 FREE C108 O111_$1 FREE C108 O112_$2 FREE C108 FE2_$1 FREE C108 FE2_$2 FREE C108 F55_$2 FREE C108 F54_$1 FREE C109 C106_$2 FREE C109 O112_$1 FREE C109 C112_$1 FREE C109 C107_$2 FREE C109 C102_$2 FREE C110 O111_$1 FREE C110 C106_$1 FREE C110 C103_$2 FREE C110 F54_$2 FREE C111 C101_$2 FREE C111 C112_$1 FREE C111 C105_$2 FREE C111 C108_$2 FREE C111 C103_$2 FREE C111 FE2_$1 FREE C111 C106_$2 FREE C111 C110_$2 FREE C111 O112_$1 FREE C111 C102_$2 FREE C111 FE2_$2 FREE C112 FE2_$2 FREE C112 C101_$1 FREE C112 C111_$2 FREE C112 FE2_$1 FREE C112 C102_$1 FREE C112 C108_$1 FREE C112 O111_$1 FREE C112 C109_$1 FREE C112 C104_$2 FREE C112 C103_$2 FREE C112 O111_$2 FREE C112 C109_$2 FREE C112 C106_$1 FREE C112 C103_$1 FREE C112 C107_$1 FREE O111 C105_$2 FREE O111 C110_$2 FREE O111 C101_$2 FREE O111 C106_$2 FREE O111 C108_$2 FREE O111 O112_$1 FREE O111 C112_$1 FREE O112 C101_$1 FREE O112 C104_$2 FREE O112 C106_$1 FREE O112 C103_$2 FREE O112 C102_$1 FREE O112 C108_$1 FREE O112 O111_$2 FREE O112 C109_$2 FREE O112 C111_$2 FREE O112 C107_$1 FREE O112 FE2_$2 FREE FE2 C112_$1 FREE FE2 C112_$2 FREE FE2 C101_$2 FREE FE2 O112_$1 FREE FE2 C102_$2 FREE FE2 C104_$2 FREE FE2 C108_$2 FREE FE2 C101_$1 FREE FE2 C111_$2 FREE FE2 C108_$1 FREE FE2 C111_$1 FREE FE2 C103_$2 FREE FE2 C102_$1 FREE FE2 C105_$2 FREE FE2 C103_$1 FREE FE2 C104_$1 FREE FE2 C107_$1 FREE FE2 C107_$2 FREE F54 C110_$1 FREE F54 C106_$2 DFIX -2.5 0.02 F55 F55_$1 F55 F55_$2 F54 C58_$1 F54 C58_$2 SIMU DELU FLAT 0.01 C101 > C110 FLAT 0.05 B1 C21 > C28 FLAT 0.05 B1 C31 > C38 FLAT 0.05 B1 C131 > C138 FLAT 0.05 B1 C41 > C48 FLAT 0.05 B1 C141 > C148 FLAT 0.05 B1 C51 > C58 FLAT 0.05 B1 C151 > C158 SADI 0.02 C23 C27 C23 C127 SADI 0.02 C25 C28 C25 C128 SADI 0.02 GA1 FE1 GA2 FE2 SADI 0.02 GA1 C11 GA1 C12 GA2 C111 GA2 C112 SADI 0.02 B1 C21 B1 C121 B1 C31 B1 C131 B1 C41 B1 C141 B1 C51 B1 C151 SHEL 7 0.77 ISOR 0.005 C32 FMAP 2 PLAN 5 SIZE 0.06 0.10 0.14 ACTA BOND $H BUMP -0.01000 L.S. 20 TEMP -153.00 WGHT 0.072700 357.427460 FVAR 0.74606 0.32031 0.53397 0.45008 0.34389 F1 5 0.353204 0.741958 0.061137 11.00000 0.05445 0.04689 = 0.04003 -0.00416 -0.00008 0.02473 F2 5 0.409131 0.719957 0.108684 11.00000 0.05297 0.04150 = 0.04666 -0.00350 -0.00411 0.02524 GA1 7 0.361582 0.760238 0.100042 11.00000 0.02928 0.02599 = 0.02882 -0.00116 0.00071 0.01380 GA2 7 0.333333 0.666667 0.039983 10.33333 0.03222 0.03222 = 0.02579 0.00000 0.00000 0.01611 MOLE 1 C1 1 0.476629 0.899185 0.098568 11.00000 0.03060 0.02120 = 0.03870 0.00436 0.00864 0.00858 C2 1 0.483560 0.923856 0.125787 11.00000 0.02871 0.02952 = 0.03512 0.00121 0.00324 0.00199 C3 1 0.445980 0.952818 0.127556 11.00000 0.04203 0.02609 = 0.03567 0.00226 0.01100 0.00703 C4 1 0.417723 0.947888 0.102011 11.00000 0.04269 0.02962 = 0.04453 0.00500 0.00605 0.01918 C5 1 0.436585 0.914406 0.083637 11.00000 0.03105 0.03031 = 0.03868 0.00248 0.00404 0.01240 C6 1 0.514766 0.873169 0.086042 11.00000 0.03761 0.03991 = 0.06319 0.01252 0.01596 0.02012 AFIX 137 H6A 2 0.489828 0.842062 0.071870 11.00000 -1.50000 H6B 2 0.526644 0.853153 0.100524 11.00000 -1.50000 H6C 2 0.552714 0.907314 0.077556 11.00000 -1.50000 AFIX 0 C7 1 0.526440 0.923967 0.147395 11.00000 0.04202 0.05275 = 0.04853 0.00801 -0.01006 0.00656 AFIX 137 H7A 2 0.567066 0.962798 0.146062 11.00000 -1.50000 H7B 2 0.532406 0.887803 0.144677 11.00000 -1.50000 H7C 2 0.508196 0.921372 0.165731 11.00000 -1.50000 AFIX 0 C8 1 0.440768 0.986334 0.152885 11.00000 0.07577 0.03801 = 0.05403 -0.01417 0.01959 0.01114 AFIX 137 H8A 2 0.451102 0.970409 0.169492 11.00000 -1.50000 H8B 2 0.397789 0.978749 0.154403 11.00000 -1.50000 H8C 2 0.470044 1.031518 0.151137 11.00000 -1.50000 AFIX 0 C9 1 0.377470 0.976065 0.093669 11.00000 0.05587 0.04649 = 0.07931 0.01419 0.00949 0.03286 AFIX 137 H9A 2 0.349979 0.972400 0.109115 11.00000 -1.50000 H9B 2 0.351859 0.953515 0.077554 11.00000 -1.50000 H9C 2 0.404612 1.020452 0.088960 11.00000 -1.50000 AFIX 0 C10 1 0.423505 0.905890 0.053352 11.00000 0.05320 0.04069 = 0.03516 0.00446 0.00325 0.01416 AFIX 137 H10A 2 0.456234 0.942262 0.043370 11.00000 -1.50000 H10B 2 0.382554 0.902037 0.049621 11.00000 -1.50000 H10C 2 0.423118 0.867769 0.047135 11.00000 -1.50000 AFIX 0 C11 1 0.309314 0.834657 0.113569 11.00000 0.03156 0.03503 = 0.03369 -0.00081 0.00117 0.01437 C12 1 0.381415 0.825879 0.150335 11.00000 0.02696 0.02706 = 0.03630 -0.00102 0.00343 0.01260 O11 4 0.257273 0.821043 0.111985 11.00000 0.03386 0.05955 = 0.04696 -0.00069 -0.00386 0.02387 O12 4 0.378825 0.809230 0.173190 11.00000 0.03961 0.04670 = 0.03323 0.00618 0.00238 0.01977 FE1 6 0.388645 0.857565 0.117904 11.00000 0.02763 0.02447 = 0.02861 0.00053 0.00208 0.01244 MOLE 2 SAME C1 > FE1 C101 1 0.342523 0.654530 -0.049129 10.33333 0.07039 0.08437 = 0.03166 -0.01119 -0.01707 0.05904 C102 1 0.285435 0.622978 -0.034287 10.33333 0.06213 0.05947 = 0.04528 -0.01902 -0.02580 0.03968 C103 1 0.275657 0.668600 -0.021514 10.33333 0.04226 0.04784 = 0.03709 0.00290 -0.00738 0.02667 C104 1 0.325098 0.727847 -0.027818 10.33333 0.04828 0.05158 = 0.02238 0.00640 0.00418 0.03090 C105 1 0.367601 0.719804 -0.045475 10.33333 0.06212 0.07963 = 0.03196 0.01272 0.01003 0.05673 C106 1 0.373403 0.626150 -0.066253 10.33333 0.12392 0.09150 = 0.02447 0.00380 0.00216 0.08334 AFIX 33 H10D 2 0.411618 0.659746 -0.074814 10.33333 -1.50000 H10E 2 0.344384 0.599527 -0.080747 10.33333 -1.50000 H10F 2 0.384258 0.600747 -0.054320 10.33333 -1.50000 AFIX 0 C107 1 0.242620 0.552850 -0.032549 10.33333 0.08417 0.05679 = 0.06037 -0.03086 -0.04682 0.04261 AFIX 33 H10G 2 0.260355 0.531814 -0.043445 10.33333 -1.50000 H10H 2 0.201184 0.541716 -0.039897 10.33333 -1.50000 H10I 2 0.238500 0.539454 -0.013174 10.33333 -1.50000 AFIX 0 C108 1 0.219248 0.656419 -0.003192 10.33333 0.03785 0.05147 = 0.12058 -0.00066 0.01809 0.01747 AFIX 33 H10J 2 0.225668 0.696383 0.004117 10.33333 -1.50000 H10K 2 0.215531 0.628837 0.012223 10.33333 -1.50000 H10L 2 0.180724 0.636302 -0.014281 10.33333 -1.50000 AFIX 0 C109 1 0.334571 0.792073 -0.018705 10.33333 0.05848 0.04583 = 0.04740 0.01290 0.00768 0.03075 AFIX 33 H10M 2 0.302053 0.785757 -0.005268 10.33333 -1.50000 H10N 2 0.331640 0.814503 -0.034897 10.33333 -1.50000 H10O 2 0.376045 0.816800 -0.010156 10.33333 -1.50000 AFIX 0 C110 1 0.427327 0.771254 -0.057115 10.33333 0.08389 0.10634 = 0.04602 0.04208 0.03803 0.06843 AFIX 33 H11A 2 0.445269 0.753561 -0.069955 10.33333 -1.50000 H11B 2 0.457069 0.792992 -0.042028 10.33333 -1.50000 H11C 2 0.418960 0.801081 -0.067025 10.33333 -1.50000 AFIX 0 C111 1 0.425667 0.746180 0.006465 10.33333 0.03639 0.04506 = 0.05143 -0.00325 0.00099 0.02337 C112 1 0.379522 0.620845 -0.000048 10.33333 0.08812 0.06402 = 0.04095 -0.01526 -0.02025 0.05890 O111 4 0.462774 0.794675 0.014348 10.33333 0.03549 0.05629 = 0.09350 0.00061 0.00370 -0.00603 O112 4 0.398990 0.585262 0.000523 10.33333 0.11562 0.08996 = 0.03699 -0.00906 -0.00939 0.08648 FE2 6 0.359554 0.677441 -0.006142 10.33333 0.03380 0.03760 = 0.02943 0.00092 -0.00154 0.01921 MOLE 3 B1 3 0.175553 0.829746 -0.067445 11.00000 0.03466 0.03390 = 0.05655 -0.00315 0.00176 0.01461 MOLE 4 C21 1 0.201971 0.905653 -0.064317 11.00000 0.03688 0.03394 = 0.04250 -0.00046 -0.00359 0.02004 C22 1 0.233005 0.949078 -0.086019 11.00000 0.04809 0.04973 = 0.03841 -0.00340 -0.00171 0.02961 AFIX 43 H22 2 0.235347 0.932284 -0.103407 11.00000 -1.20000 AFIX 0 C23 1 0.259134 1.011045 -0.084354 11.00000 0.04843 0.04169 = 0.04547 0.00752 0.00350 0.02707 C24 1 0.252267 1.038114 -0.060427 11.00000 0.04952 0.03283 = 0.04463 0.00029 0.00061 0.02002 AFIX 43 H24 2 0.269692 1.082261 -0.058937 11.00000 -1.20000 AFIX 0 C25 1 0.219069 0.998433 -0.038775 11.00000 0.05691 0.03967 = 0.03707 -0.00467 -0.00524 0.02432 C26 1 0.194832 0.935329 -0.040952 11.00000 0.04223 0.03302 = 0.04673 0.00386 0.00248 0.01671 AFIX 43 H26 2 0.171657 0.909821 -0.025708 11.00000 -1.20000 AFIX 0 PART 1 C27 1 0.288863 1.051037 -0.109286 21.00000 0.06876 0.06553 = 0.04792 0.01662 0.01223 0.03412 C28 1 0.211016 1.025800 -0.012717 21.00000 0.09593 0.05724 = 0.04923 -0.00428 0.00982 0.04383 F21 5 0.332952 1.039884 -0.119506 21.00000 0.05295 0.06672 = 0.11619 0.01017 0.04176 0.01046 F22 5 0.249067 1.040509 -0.129450 21.00000 0.10068 0.10774 = 0.05386 0.03288 -0.00323 0.04010 F23 5 0.319746 1.110839 -0.103664 21.00000 0.10230 0.05909 = 0.06419 0.02558 0.03805 0.02450 F24 5 0.225021 1.085339 -0.015477 21.00000 0.19801 0.06323 = 0.06578 -0.00290 0.03715 0.06996 F25 5 0.154618 0.995572 -0.003727 21.00000 0.10874 0.10944 = 0.05654 -0.01259 0.03246 0.03250 F26 5 0.248016 1.026770 0.007509 21.00000 0.14636 0.12241 = 0.05117 -0.03318 -0.02585 0.07128 PART 2 SAME C27 > F26 C127 1 0.295679 1.051598 -0.108346 -21.00000 0.07345 0.05212 = 0.05606 0.01104 0.02634 0.04501 C128 1 0.206778 1.023791 -0.012932 -21.00000 0.08914 0.05011 = 0.05287 -0.00455 0.01111 0.03483 F121 5 0.326921 1.029240 -0.122081 -21.00000 0.16599 0.09406 = 0.08370 0.04707 0.07554 0.10690 F122 5 0.257615 1.055339 -0.126721 -21.00000 0.09716 0.08686 = 0.05368 0.03451 0.02045 0.05344 F123 5 0.336979 1.110164 -0.101581 -21.00000 0.07310 0.04908 = 0.10362 0.02088 0.02907 0.02157 F124 5 0.243614 1.086290 -0.010953 -21.00000 0.11324 0.05237 = 0.06199 -0.02178 -0.00064 0.03584 F125 5 0.149509 1.009672 -0.009708 -21.00000 0.09007 0.14551 = 0.13608 -0.07999 0.02588 0.04104 F126 5 0.222392 1.002361 0.009491 -21.00000 0.22624 0.08441 = 0.03900 -0.00521 -0.00632 0.07337 MOLE 5 PART 1 SAME C21 > F26 C31 1 0.118969 0.811268 -0.089364 31.00000 0.03217 0.04114 = 0.04266 -0.00369 0.01049 0.01997 C32 1 0.114587 0.801812 -0.117652 31.00000 0.02122 0.04627 = 0.03867 -0.01068 0.01442 0.00521 AFIX 43 H32 2 0.150322 0.806110 -0.127183 31.00000 -1.20000 AFIX 0 C33 1 0.062446 0.786795 -0.132593 31.00000 0.03851 0.05546 = 0.05106 -0.02141 -0.00668 0.00212 C34 1 0.008413 0.776675 -0.119512 31.00000 0.02196 0.03375 = 0.05489 0.00506 -0.00712 -0.00483 AFIX 43 H34 2 -0.029166 0.762422 -0.129855 31.00000 -1.20000 AFIX 0 C35 1 0.008705 0.787289 -0.091130 31.00000 0.03555 0.05341 = 0.04846 0.01400 0.00039 0.01881 C36 1 0.062596 0.802840 -0.077592 31.00000 0.01746 0.05232 = 0.03909 0.00417 0.01120 0.00397 AFIX 43 H36 2 0.062657 0.808733 -0.058142 31.00000 -1.20000 AFIX 0 C37 1 0.061536 0.783338 -0.163641 31.00000 0.07437 0.10652 = 0.05057 -0.03123 -0.01034 0.02249 C38 1 -0.047246 0.783028 -0.077038 31.00000 0.03234 0.07530 = 0.05894 0.01258 -0.00414 0.02180 F31 5 0.085730 0.841522 -0.174981 31.00000 0.14108 0.13724 = 0.05642 0.00111 0.01032 0.02475 F32 5 0.101035 0.767248 -0.173482 31.00000 0.12952 0.21877 = 0.06505 -0.04789 0.00000 0.09089 F33 5 0.007331 0.753548 -0.175167 31.00000 0.09384 0.12363 = 0.07254 -0.02760 -0.04779 0.02471 F34 5 -0.088418 0.782421 -0.095578 31.00000 0.05923 0.14258 = 0.08369 0.02643 -0.00411 0.06253 F35 5 -0.034571 0.828330 -0.059834 31.00000 0.06923 0.10461 = 0.09299 -0.00845 0.01019 0.05945 F36 5 -0.080354 0.730852 -0.062705 31.00000 0.07551 0.09919 = 0.08816 0.03856 0.03542 0.04999 PART 2 SAME C21 > F26 C131 1 0.109547 0.804286 -0.084981 -31.00000 0.02594 0.02673 = 0.03424 0.01175 0.01805 -0.00409 C132 1 0.099172 0.789462 -0.113046 -31.00000 0.05625 0.06337 = 0.03448 -0.00634 0.01982 -0.01773 AFIX 43 H132 2 0.136607 0.796798 -0.122036 -31.00000 -1.20000 AFIX 0 C133 1 0.053067 0.768641 -0.130128 -31.00000 0.05713 0.03661 = 0.04005 -0.00592 0.00845 -0.02800 C134 1 -0.001881 0.760921 -0.119864 -31.00000 0.05237 0.02121 = 0.05846 -0.00598 0.00006 -0.02080 AFIX 43 H134 2 -0.037897 0.748996 -0.131049 -31.00000 -1.20000 AFIX 0 C135 1 -0.000696 0.772007 -0.091594 -31.00000 0.04239 0.05235 = 0.05397 0.00378 0.00022 0.01175 C136 1 0.050114 0.792705 -0.075189 -31.00000 0.03149 0.03967 = 0.03752 0.02740 0.02141 0.01304 AFIX 43 H136 2 0.046104 0.799926 -0.056163 -31.00000 -1.20000 AFIX 0 C137 1 0.057645 0.753284 -0.159375 -31.00000 0.08284 0.06369 = 0.04032 -0.00910 0.00288 -0.00867 C138 1 -0.062586 0.758527 -0.080346 -31.00000 0.04401 0.09156 = 0.07420 0.01538 0.00346 0.02252 F131 5 0.087807 0.803578 -0.174631 -31.00000 0.10479 0.06831 = 0.03394 0.01012 0.01265 0.03448 F132 5 0.087479 0.721640 -0.163330 -31.00000 0.24911 0.08085 = 0.03140 -0.01491 -0.00473 0.08055 F133 5 0.004105 0.717250 -0.169988 -31.00000 0.09122 0.17306 = 0.08263 -0.09483 0.01344 -0.04645 F134 5 -0.076869 0.801930 -0.087045 -31.00000 0.13151 0.15633 = 0.18057 0.03792 0.04069 0.10535 F135 5 -0.106969 0.706834 -0.089675 -31.00000 0.05428 0.13654 = 0.17057 -0.04268 0.01497 0.01039 F136 5 -0.062656 0.753624 -0.053315 -31.00000 0.08622 0.23757 = 0.07006 0.01194 0.01855 0.08183 MOLE 6 PART 1 SAME C21 > F26 C41 1 0.161732 0.796690 -0.036561 41.00000 0.02812 0.02104 = 0.06032 -0.00675 -0.00599 0.02116 C42 1 0.197560 0.817454 -0.011562 41.00000 0.03682 0.02590 = 0.06394 -0.01426 -0.01477 0.01516 AFIX 43 H42 2 0.235483 0.856647 -0.012576 41.00000 -1.20000 AFIX 0 C43 1 0.184696 0.789151 0.012734 41.00000 0.03488 0.04817 = 0.05608 -0.00802 -0.01198 0.02660 C44 1 0.129775 0.733030 0.016128 41.00000 0.03334 0.04396 = 0.05611 -0.00784 -0.00538 0.02927 AFIX 43 H44 2 0.118636 0.712595 0.033612 41.00000 -1.20000 AFIX 0 C45 1 0.091366 0.707334 -0.006649 41.00000 0.03564 0.03471 = 0.06079 -0.00197 -0.00447 0.01660 C46 1 0.107668 0.737351 -0.030986 41.00000 0.03709 0.02422 = 0.06082 -0.00974 -0.01174 0.01612 AFIX 43 H46 2 0.080313 0.716947 -0.046146 41.00000 -1.20000 AFIX 0 C47 1 0.224707 0.813134 0.038103 41.00000 0.04279 0.05846 = 0.06270 -0.00332 -0.01663 0.03043 C48 1 0.033993 0.644876 -0.002478 41.00000 0.03531 0.05186 = 0.07180 -0.00061 -0.01042 0.01536 F41 5 0.268206 0.872786 0.036548 41.00000 0.07701 0.05565 = 0.06972 -0.01297 -0.04283 0.02570 F42 5 0.255637 0.782410 0.043384 41.00000 0.06715 0.07482 = 0.05538 -0.00434 -0.02197 0.05154 F43 5 0.192283 0.808034 0.060365 41.00000 0.08067 0.13325 = 0.05475 -0.00112 -0.00901 0.07101 F44 5 -0.003060 0.623709 -0.024286 41.00000 0.08184 0.06449 = 0.06517 0.01170 -0.02672 -0.02726 F45 5 -0.000043 0.643035 0.017531 41.00000 0.11786 0.11598 = 0.12385 -0.04304 0.07351 -0.03509 F46 5 0.047526 0.599011 0.001594 41.00000 0.09177 0.04308 = 0.28910 0.05669 -0.02588 0.01236 PART 2 SAME C21 > F26 C141 1 0.160696 0.789163 -0.040103 -41.00000 0.03330 0.03673 = 0.04835 -0.00502 -0.00838 0.00352 C142 1 0.201038 0.814215 -0.017402 -41.00000 0.02982 0.04105 = 0.04143 -0.00200 0.00355 0.00913 AFIX 43 H142 2 0.236940 0.854805 -0.019214 -41.00000 -1.20000 AFIX 0 C143 1 0.191809 0.784084 0.006765 -41.00000 0.04309 0.04924 = 0.04152 0.00211 -0.00621 0.02093 C144 1 0.141132 0.724770 0.009758 -41.00000 0.04598 0.06158 = 0.04514 0.01299 -0.00130 0.01719 AFIX 43 H144 2 0.134068 0.702994 0.026820 -41.00000 -1.20000 AFIX 0 C145 1 0.100545 0.697003 -0.012170 -41.00000 0.04129 0.05627 = 0.06951 0.02480 -0.01487 0.00093 C146 1 0.110966 0.728324 -0.036216 -41.00000 0.05143 0.03995 = 0.03963 -0.00264 -0.01389 -0.00402 AFIX 43 H146 2 0.083125 0.708014 -0.051241 -41.00000 -1.20000 AFIX 0 C147 1 0.237830 0.812933 0.029751 -41.00000 0.06055 0.06817 = 0.04969 0.00345 -0.01543 0.03026 C148 1 0.045053 0.632581 -0.009396 -41.00000 0.07864 0.07669 = 0.09821 0.05924 -0.05135 -0.02383 F141 5 0.265596 0.874831 0.030207 -41.00000 0.10084 0.07429 = 0.05855 -0.00516 -0.04605 0.01275 F142 5 0.283869 0.800208 0.027359 -41.00000 0.09728 0.19739 = 0.14249 -0.10612 -0.09318 0.09827 F143 5 0.213059 0.795187 0.054043 -41.00000 0.11314 0.11953 = 0.04814 0.00237 -0.02091 0.00808 F144 5 -0.008184 0.630689 -0.015932 -41.00000 0.05704 0.13108 = 0.12107 0.06357 -0.03894 -0.03308 F145 5 0.037189 0.610668 0.015507 -41.00000 0.12692 0.14803 = 0.13027 0.11135 -0.08016 -0.06710 F146 5 0.050875 0.594513 -0.027142 -41.00000 0.15339 0.04311 = 0.20570 0.02014 -0.09293 -0.00481 MOLE 7 PART 1 SAME C21 > F26 C51 1 0.236792 0.826666 -0.077754 51.00000 0.02846 0.02182 = 0.05536 -0.01766 -0.01367 0.00982 C52 1 0.301367 0.867231 -0.079225 51.00000 0.03210 0.01693 = 0.02614 -0.01705 -0.00948 0.00024 AFIX 43 H52 2 0.314917 0.907908 -0.071935 51.00000 -1.20000 AFIX 0 C53 1 0.346270 0.859545 -0.088728 51.00000 0.03068 0.02627 = 0.06641 0.01644 -0.00013 0.01232 C54 1 0.328812 0.801837 -0.099945 51.00000 0.04243 0.04035 = 0.05709 0.01197 0.01420 0.02749 AFIX 43 H54 2 0.358928 0.793968 -0.108561 51.00000 -1.20000 AFIX 0 C55 1 0.266407 0.755372 -0.098432 51.00000 0.05171 0.03072 = 0.06183 -0.00892 0.00980 0.01472 C56 1 0.222896 0.766450 -0.086650 51.00000 0.04109 0.03075 = 0.05130 -0.02198 0.01304 0.00330 AFIX 43 H56 2 0.181401 0.732323 -0.084287 51.00000 -1.20000 AFIX 0 C57 1 0.411765 0.912922 -0.089079 51.00000 0.02821 0.04626 = 0.10762 0.02526 0.00011 0.01132 C58 1 0.248205 0.691060 -0.108145 51.00000 0.07113 0.04822 = 0.09579 -0.02899 0.00372 0.02893 F51 5 0.414589 0.965382 -0.098349 51.00000 0.02152 0.04397 = 0.19982 0.05968 0.03191 0.00581 F52 5 0.446792 0.903959 -0.107074 51.00000 0.04188 0.09688 = 0.19393 0.03628 0.03710 0.04536 F53 5 0.437485 0.923959 -0.065137 51.00000 0.08370 0.11774 = 0.13616 0.01629 -0.05091 -0.01759 F54 5 0.225125 0.647185 -0.088673 51.00000 0.21532 0.04397 = 0.13449 -0.01246 -0.07441 0.05307 F55 5 0.292507 0.691574 -0.120155 51.00000 0.09729 0.11677 = 0.39993 -0.16837 0.06691 0.00755 F56 5 0.204917 0.670798 -0.128013 51.00000 0.17222 0.07358 = 0.07725 -0.02833 -0.03749 0.02497 PART 2 SAME C21 > F26 C151 1 0.226261 0.818164 -0.085523 -51.00000 0.02799 0.02636 = 0.05767 -0.00981 -0.00073 0.00550 C152 1 0.291428 0.859053 -0.085914 -51.00000 0.02722 0.03864 = 0.06790 0.01215 -0.00410 0.01002 AFIX 43 H152 2 0.306130 0.894940 -0.074348 -51.00000 -1.20000 AFIX 0 C153 1 0.335019 0.855091 -0.099865 -51.00000 0.02853 0.04356 = 0.06546 0.02200 0.00409 0.01768 C154 1 0.316586 0.803140 -0.116637 -51.00000 0.04866 0.04634 = 0.06632 0.01663 0.01319 0.02959 AFIX 43 H154 2 0.346539 0.798793 -0.127391 -51.00000 -1.20000 AFIX 0 C155 1 0.253826 0.757717 -0.117453 -51.00000 0.06167 0.04919 = 0.04357 -0.00544 0.00083 0.03281 C156 1 0.214028 0.765011 -0.101782 -51.00000 0.04515 0.03433 = 0.05034 -0.01336 0.00075 0.01159 AFIX 43 H156 2 0.172220 0.730688 -0.101294 -51.00000 -1.20000 AFIX 0 C157 1 0.402243 0.904884 -0.098113 -51.00000 0.03209 0.04572 = 0.11442 0.01940 0.00764 0.01884 C158 1 0.232234 0.702001 -0.135628 -51.00000 0.05893 0.07921 = 0.05490 -0.02159 -0.00070 0.03864 F151 5 0.409059 0.960744 -0.092160 -51.00000 0.06112 0.04371 = 0.22951 0.01253 0.04720 0.01163 F152 5 0.431204 0.911943 -0.122105 -51.00000 0.04677 0.10194 = 0.13717 0.02114 0.03937 0.00726 F153 5 0.434286 0.895993 -0.079426 -51.00000 0.04898 0.06951 = 0.16505 0.02485 -0.04023 0.00033 F154 5 0.215281 0.712841 -0.160533 -51.00000 0.15565 0.10717 = 0.07124 -0.03741 -0.04317 0.09255 F155 5 0.271362 0.683569 -0.139592 -51.00000 0.09311 0.09856 = 0.08984 -0.04733 -0.02833 0.06911 F156 5 0.180660 0.651689 -0.125960 -51.00000 0.10136 0.04722 = 0.13381 -0.03739 0.02287 0.02616 HKLF 4 REM 2005src1566 in R-3 REM R1 = 0.0974 for 9642 Fo > 4sig(Fo) and 0.1306 for all 12842 data REM 1273 parameters refined using 3107 restraints END WGHT 0.0733 348.3177 REM Highest difference peak 0.954, deepest hole -0.766, 1-sigma level 0.109 Q1 1 -0.0178 0.9811 -0.1111 11.00000 0.05 0.95 Q2 1 0.2945 0.6738 -0.1040 11.00000 0.05 0.84 Q3 1 0.1197 0.7838 -0.1130 11.00000 0.05 0.77 Q4 1 0.0107 0.9779 -0.0983 11.00000 0.05 0.72 Q5 1 -0.0708 0.9330 -0.1004 11.00000 0.05 0.66