TITL 2005src0670 in P1 CELL 0.71073 10.7710 14.7390 23.3650 90.017 90.017 90.023 ZERR 1.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT -1 SFAC C H N F FE BR UNIT 168 128 8 48 8 8 MERG 2 FMAP 2 PLAN 20 L.S. 4 WGHT 0.200000 FVAR 0.21928 MOLE 1 C1 1 0.837833 0.086064 0.371378 11.00000 0.01946 C2 1 0.902107 0.028751 0.334736 11.00000 0.03276 C3 1 1.024715 0.035198 0.349816 11.00000 0.02403 C4 1 1.041090 0.099145 0.396415 11.00000 0.01908 C5 1 0.918874 0.129794 0.407489 11.00000 0.00656 C6 1 0.879154 -0.040019 0.502641 11.00000 0.01726 C7 1 0.790984 -0.080176 0.460831 11.00000 0.01996 C8 1 0.867297 -0.140375 0.426259 11.00000 0.02494 C9 1 0.992778 -0.133493 0.441676 11.00000 0.02056 C10 1 1.003190 -0.068153 0.488431 11.00000 0.01795 C11 1 0.844298 0.026326 0.545028 11.00000 0.01401 C12 1 0.752869 0.089275 0.534198 11.00000 0.02335 C13 1 0.719303 0.155306 0.574689 11.00000 0.01696 C14 1 0.853896 0.095168 0.640976 11.00000 0.01096 C15 1 0.910177 0.098706 0.696336 11.00000 0.01126 C16 1 0.991360 0.033899 0.714219 11.00000 0.01644 C17 1 1.024124 -0.038759 0.677625 11.00000 0.02489 C18 1 0.977574 -0.041629 0.620673 11.00000 0.02066 C19 1 0.891740 0.027819 0.602543 11.00000 0.01270 C20 1 0.624430 0.226368 0.561225 11.00000 0.01816 C21 1 0.867061 0.169290 0.737517 11.00000 0.01995 N1 3 0.772062 0.161293 0.626683 11.00000 0.01849 F1 4 0.624749 0.244734 0.504038 11.00000 0.03839 F2 4 0.642639 0.306300 0.587024 11.00000 0.04544 F3 4 0.514496 0.200351 0.573672 11.00000 0.04642 F4 4 0.888731 0.252664 0.719673 11.00000 0.03127 F5 4 0.745759 0.164979 0.749599 11.00000 0.03065 F6 4 0.923571 0.161228 0.788529 11.00000 0.02249 FE1 5 0.926579 -0.006361 0.418928 11.00000 0.01662 0.00953 = 0.01245 0.00134 0.00653 -0.00183 BR1 6 0.663322 0.107418 0.370370 11.00000 0.02520 0.06054 = 0.03637 0.01470 -0.00871 -0.00097 MOLE 2 C31 1 0.334293 0.085291 0.872903 11.00000 0.01536 C32 1 0.422772 0.041943 0.908396 11.00000 0.01506 C33 1 0.542023 0.073098 0.896730 11.00000 0.02061 C34 1 0.529928 0.134817 0.850824 11.00000 0.03831 C35 1 0.407450 0.147063 0.833341 11.00000 0.02025 C36 1 0.378549 0.211084 1.003184 11.00000 0.01467 C37 1 0.496914 0.241308 0.988728 11.00000 0.01528 C38 1 0.494307 0.305485 0.941981 11.00000 0.02125 C39 1 0.365745 0.309790 0.925150 11.00000 0.01408 C40 1 0.293998 0.253051 0.961362 11.00000 0.01852 C41 1 0.343278 0.145164 1.044515 11.00000 0.01452 C42 1 0.252331 0.084634 1.033871 11.00000 0.01734 C43 1 0.222757 0.017983 1.074727 11.00000 0.01339 C44 1 0.356329 0.076461 1.141499 11.00000 0.01066 C45 1 0.407315 0.071325 1.197392 11.00000 0.02365 C46 1 0.490841 0.138765 1.213052 11.00000 0.01776 C47 1 0.521848 0.209548 1.176877 11.00000 0.02664 C48 1 0.476312 0.210481 1.122308 11.00000 0.02103 C49 1 0.394241 0.145613 1.102358 11.00000 0.00888 C50 1 0.124172 -0.056050 1.060853 11.00000 0.01828 C51 1 0.365997 0.002991 1.238326 11.00000 0.02419 N31 3 0.271784 0.010085 1.125686 11.00000 0.01465 F31 4 0.141652 -0.131156 1.087396 11.00000 0.04070 F32 4 0.124125 -0.070943 1.004837 11.00000 0.04065 F33 4 0.017229 -0.031733 1.074739 11.00000 0.04672 F34 4 0.244285 0.007051 1.249314 11.00000 0.03311 F35 4 0.388497 -0.082453 1.219088 11.00000 0.03178 F36 4 0.425339 0.001042 1.286385 11.00000 0.02738 FE2 5 0.426083 0.180210 0.918722 11.00000 0.01617 0.01000 = 0.01330 0.00045 0.00372 0.00043 BR2 6 0.162988 0.065977 0.870560 11.00000 0.02547 0.06336 = 0.03646 -0.01455 -0.00951 -0.00077 MOLE 3 C61 1 1.022822 0.590434 0.373279 11.00000 0.01845 C62 1 0.933034 0.629480 0.407546 11.00000 0.00714 C63 1 0.814948 0.597541 0.396715 11.00000 0.01928 C64 1 0.828234 0.538960 0.351685 11.00000 0.02398 C65 1 0.955551 0.528728 0.335336 11.00000 0.02595 C66 1 0.978887 0.459813 0.501250 11.00000 0.01290 C67 1 1.060638 0.419509 0.462320 11.00000 0.01822 C68 1 0.987360 0.358958 0.426033 11.00000 0.02184 C69 1 0.865058 0.365029 0.441202 11.00000 0.01348 C70 1 0.856561 0.427914 0.487813 11.00000 0.00899 C71 1 1.013424 0.526316 0.545632 11.00000 0.01004 C72 1 1.101042 0.589131 0.534829 11.00000 0.01961 C73 1 1.132642 0.655047 0.574546 11.00000 0.01351 C74 1 1.003413 0.594963 0.640001 11.00000 0.01304 C75 1 0.948490 0.599521 0.695408 11.00000 0.01653 C76 1 0.864591 0.531376 0.714622 11.00000 0.02820 C77 1 0.834093 0.457605 0.677582 11.00000 0.02582 C78 1 0.877806 0.455911 0.621880 11.00000 0.01760 C79 1 0.966129 0.525413 0.602639 11.00000 0.01231 C80 1 1.229856 0.725217 0.561163 11.00000 0.01735 C81 1 0.989858 0.671382 0.737974 11.00000 0.02193 N61 3 1.085349 0.661625 0.626185 11.00000 0.01136 F61 4 1.340377 0.703229 0.575419 11.00000 0.04306 F62 4 1.226548 0.744625 0.505624 11.00000 0.04174 F63 4 1.208923 0.807029 0.586298 11.00000 0.04802 F64 4 1.111790 0.663533 0.749253 11.00000 0.02986 F65 4 0.965698 0.753148 0.719913 11.00000 0.03432 F66 4 0.927558 0.662495 0.788251 11.00000 0.02626 FE3 5 0.930398 0.493509 0.418865 11.00000 0.01808 0.00945 = 0.01298 0.00286 -0.00336 -0.00063 BR3 6 1.191973 0.607657 0.370526 11.00000 0.02482 0.05896 = 0.03101 0.01321 0.00888 0.00112 MOLE 4 C91 1 1.022982 0.335899 0.242194 11.00000 0.02290 C92 1 0.935678 0.380588 0.204165 11.00000 0.01824 C93 1 0.812411 0.349060 0.222489 11.00000 0.03061 C94 1 0.822482 0.284444 0.267863 11.00000 0.02605 C95 1 0.952759 0.276809 0.279813 11.00000 0.02558 C96 1 0.971129 0.209440 0.114807 11.00000 0.01326 C97 1 0.844369 0.180227 0.127131 11.00000 0.01852 C98 1 0.855177 0.117333 0.175178 11.00000 0.01657 C99 1 0.986446 0.107778 0.189498 11.00000 0.02794 C100 1 1.054520 0.167397 0.154588 11.00000 0.01666 C101 1 1.011408 0.276514 0.070226 11.00000 0.01512 C102 1 1.102343 0.344941 0.082960 11.00000 0.01414 C103 1 1.134169 0.405265 0.042561 11.00000 0.01655 C104 1 1.000298 0.348538 -0.022148 11.00000 0.01476 C105 1 0.949620 0.351052 -0.079695 11.00000 0.00983 C106 1 0.868355 0.284113 -0.099048 11.00000 0.03046 C107 1 0.829849 0.215406 -0.061696 11.00000 0.01861 C108 1 0.879060 0.209107 -0.005012 11.00000 0.01997 C109 1 0.962590 0.277787 0.013331 11.00000 0.01576 C110 1 1.226993 0.475892 0.057894 11.00000 0.01712 C111 1 0.987245 0.428955 -0.121488 11.00000 0.02318 N91 3 1.085376 0.412956 -0.008706 11.00000 0.01392 F91 4 1.202683 0.557113 0.033908 11.00000 0.03494 F92 4 1.341126 0.449244 0.040146 11.00000 0.04482 F93 4 1.235810 0.492030 0.112929 11.00000 0.03444 F94 4 1.113235 0.420854 -0.132469 11.00000 0.03179 F95 4 0.967495 0.509424 -0.101229 11.00000 0.03313 F96 4 0.928472 0.409822 -0.172520 11.00000 0.03261 FE4 5 0.926438 0.243339 0.196784 11.00000 0.01805 0.00736 = 0.01413 -0.00147 0.00112 0.00222 BR4 6 1.190162 0.359158 0.243812 11.00000 0.03419 0.04709 = 0.03940 -0.00244 -0.01217 -0.00504 MOLE 5 C121 1 0.333560 0.337826 0.742650 11.00000 0.01744 C122 1 0.402901 0.398296 0.780763 11.00000 0.01758 C123 1 0.527560 0.387026 0.768331 11.00000 0.02611 C124 1 0.539209 0.321722 0.723313 11.00000 0.02238 C125 1 0.416744 0.292245 0.702146 11.00000 0.02801 C126 1 0.383821 0.462674 0.614400 11.00000 0.01612 C127 1 0.300855 0.502142 0.654370 11.00000 0.01526 C128 1 0.368909 0.562082 0.689742 11.00000 0.01694 C129 1 0.499458 0.552862 0.674467 11.00000 0.02145 C130 1 0.509771 0.489333 0.626624 11.00000 0.01849 C131 1 0.343578 0.395605 0.570009 11.00000 0.01109 C132 1 0.250636 0.329310 0.584843 11.00000 0.01195 C133 1 0.220458 0.267068 0.542585 11.00000 0.01382 C134 1 0.356031 0.322679 0.476513 11.00000 0.00918 C135 1 0.404047 0.319337 0.419672 11.00000 0.01950 C136 1 0.489438 0.385567 0.401458 11.00000 0.01995 C137 1 0.527363 0.454812 0.439115 11.00000 0.01798 C138 1 0.476305 0.461452 0.494979 11.00000 0.01952 C139 1 0.394928 0.394230 0.513810 11.00000 0.00905 C140 1 0.126919 0.196281 0.557388 11.00000 0.01491 C141 1 0.365613 0.244657 0.379666 11.00000 0.02989 N121 3 0.269902 0.259692 0.490692 11.00000 0.01807 F121 4 0.116633 0.180898 0.613230 11.00000 0.02968 F122 4 0.149664 0.116416 0.534248 11.00000 0.04413 F123 4 0.012837 0.222064 0.541054 11.00000 0.03906 F124 4 0.420806 0.250461 0.329370 11.00000 0.04037 F125 4 0.244222 0.248830 0.368258 11.00000 0.03317 F126 4 0.388122 0.161583 0.399645 11.00000 0.03363 FE5 5 0.429807 0.430439 0.696943 11.00000 0.01862 0.00653 = 0.01461 -0.00210 -0.00237 0.00148 BR5 6 0.164663 0.314553 0.743752 11.00000 0.03602 0.04925 = 0.04360 -0.00003 0.01134 -0.00804 MOLE 6 C151 1 0.525748 0.834693 0.741408 11.00000 0.01636 C152 1 0.432792 0.789342 0.702255 11.00000 0.03002 C153 1 0.311397 0.821855 0.722810 11.00000 0.02845 C154 1 0.318362 0.886065 0.768013 11.00000 0.02563 C155 1 0.451979 0.897148 0.779693 11.00000 0.01705 C156 1 0.473405 0.961938 0.614679 11.00000 0.00957 C157 1 0.347935 0.994521 0.627614 11.00000 0.01807 C158 1 0.354447 1.055223 0.675314 11.00000 0.01869 C159 1 0.487613 1.061687 0.690525 11.00000 0.01979 C160 1 0.553088 1.003662 0.654094 11.00000 0.01734 C161 1 0.512711 0.894301 0.569977 11.00000 0.01693 C162 1 0.603128 0.829885 0.583494 11.00000 0.01291 C163 1 0.630773 0.768565 0.542356 11.00000 0.01406 C164 1 0.501245 0.824765 0.477382 11.00000 0.01174 C165 1 0.453160 0.818711 0.418885 11.00000 0.02173 C166 1 0.367157 0.887538 0.402010 11.00000 0.03004 C167 1 0.330136 0.957536 0.438853 11.00000 0.01673 C168 1 0.378034 0.961364 0.494034 11.00000 0.01724 C169 1 0.462279 0.894345 0.512607 11.00000 0.01291 C170 1 0.727298 0.694128 0.556149 11.00000 0.01993 C171 1 0.488913 0.744090 0.378150 11.00000 0.02498 N151 3 0.586236 0.759996 0.491166 11.00000 0.01640 F151 4 0.736240 0.682324 0.612773 11.00000 0.03011 F152 4 0.703259 0.616419 0.534316 11.00000 0.03113 F153 4 0.841015 0.720694 0.539996 11.00000 0.03753 F154 4 0.467064 0.662820 0.399874 11.00000 0.03026 F155 4 0.612364 0.749286 0.367878 11.00000 0.02902 F156 4 0.427558 0.750289 0.329406 11.00000 0.04066 FE6 5 0.426720 0.930347 0.697008 11.00000 0.01716 0.00604 = 0.01393 -0.00141 -0.00028 0.00000 BR6 6 0.690142 0.814477 0.743730 11.00000 0.03373 0.04720 = 0.03951 -0.00061 -0.01175 0.01088 MOLE 7 C181 1 0.834381 0.833580 0.242188 11.00000 0.02159 C182 1 0.922617 0.879819 0.204277 11.00000 0.01796 C183 1 1.043706 0.848574 0.220446 11.00000 0.02342 C184 1 1.027256 0.784972 0.268340 11.00000 0.01775 C185 1 0.897557 0.776782 0.280249 11.00000 0.02242 C186 1 0.881233 0.711178 0.114468 11.00000 0.01250 C187 1 1.006938 0.681579 0.126527 11.00000 0.01716 C188 1 1.000544 0.617514 0.174205 11.00000 0.01598 C189 1 0.868479 0.609530 0.189872 11.00000 0.01915 C190 1 0.803637 0.670016 0.154085 11.00000 0.01875 C191 1 0.845344 0.775747 0.070577 11.00000 0.01059 C192 1 0.750626 0.842676 0.082822 11.00000 0.02108 C193 1 0.720696 0.904205 0.042507 11.00000 0.01685 C194 1 0.857724 0.848686 -0.023460 11.00000 0.01213 C195 1 0.905466 0.850193 -0.079685 11.00000 0.01606 C196 1 0.991691 0.787334 -0.097637 11.00000 0.01951 C197 1 1.024437 0.714819 -0.061155 11.00000 0.02079 C198 1 0.974791 0.708769 -0.004871 11.00000 0.01889 C199 1 0.892837 0.776455 0.014643 11.00000 0.01512 C200 1 0.626633 0.974368 0.056289 11.00000 0.01485 C201 1 0.867418 0.927214 -0.120321 11.00000 0.02810 N181 3 0.768472 0.910859 -0.008933 11.00000 0.01480 F181 4 0.513483 0.949653 0.042120 11.00000 0.03933 F182 4 0.617502 0.991069 0.112875 11.00000 0.02924 F183 4 0.647589 1.057042 0.032534 11.00000 0.04646 F184 4 0.742509 0.921351 -0.132194 11.00000 0.02914 F185 4 0.889258 1.009072 -0.101737 11.00000 0.03443 F186 4 0.920992 0.909669 -0.172609 11.00000 0.03440 FE7 5 0.929559 0.743308 0.196764 11.00000 0.01798 0.00669 = 0.01450 0.00028 0.00049 0.00019 BR7 6 0.665035 0.859100 0.243653 11.00000 0.03636 0.04980 = 0.04318 -0.00014 0.01159 0.00908 MOLE 8 C211 1 0.522183 0.583037 0.871896 11.00000 0.01388 C212 1 0.438741 0.542579 0.907287 11.00000 0.02135 C213 1 0.314934 0.574597 0.896387 11.00000 0.02448 C214 1 0.326005 0.633806 0.850868 11.00000 0.02406 C215 1 0.446953 0.646659 0.835275 11.00000 0.02811 C216 1 0.475896 0.711323 1.001568 11.00000 0.01350 C217 1 0.354794 0.743427 0.988386 11.00000 0.01689 C218 1 0.364677 0.804897 0.940813 11.00000 0.01413 C219 1 0.488558 0.811790 0.925886 11.00000 0.02348 C220 1 0.562792 0.753627 0.960646 11.00000 0.01742 C221 1 0.515706 0.644966 1.045322 11.00000 0.01380 C222 1 0.600087 0.583040 1.033218 11.00000 0.01001 C223 1 0.632793 0.517150 1.075128 11.00000 0.01132 C224 1 0.504285 0.575971 1.140741 11.00000 0.01049 C225 1 0.449634 0.570789 1.196047 11.00000 0.01791 C226 1 0.367528 0.639592 1.214749 11.00000 0.02614 C227 1 0.334551 0.710654 1.176252 11.00000 0.02484 C228 1 0.378370 0.712638 1.122436 11.00000 0.01335 C229 1 0.462212 0.647635 1.101825 11.00000 0.00960 C230 1 0.729311 0.444984 1.060839 11.00000 0.02003 C231 1 0.490662 0.501355 1.239494 11.00000 0.02170 N211 3 0.582928 0.508262 1.126085 11.00000 0.01166 F211 4 0.839826 0.467795 1.077202 11.00000 0.04325 F212 4 0.728783 0.426331 1.004711 11.00000 0.03595 F213 4 0.707046 0.366261 1.084876 11.00000 0.04167 F214 4 0.610560 0.507611 1.249678 11.00000 0.03089 F215 4 0.467953 0.417287 1.218341 11.00000 0.03332 F216 4 0.426461 0.500389 1.286082 11.00000 0.03045 FE8 5 0.430008 0.680396 0.918734 11.00000 0.01808 0.00871 = 0.01252 -0.00041 -0.00589 -0.00246 BR8 6 0.692153 0.565641 0.870567 11.00000 0.02305 0.05916 = 0.03235 -0.01489 0.00732 0.00179 HKLF 4 REM 2005src0670 in P1 REM R1 = 0.0813 for 14880 Fo > 4sig(Fo) and 0.1113 for all 20644 data REM 1041 parameters refined using 3 restraints END WGHT 0.1368 21.4678 REM Highest difference peak 1.858, deepest hole -1.242, 1-sigma level 0.206 Q1 1 0.6691 0.3602 0.2419 11.00000 0.05 1.84 Q2 1 1.1905 0.8600 0.2427 11.00000 0.05 1.79 Q3 1 0.1681 0.8164 0.7419 11.00000 0.05 1.73 Q4 1 0.6922 0.3143 0.7408 11.00000 0.05 1.71 Q5 1 0.0125 -0.0034 1.0511 11.00000 0.05 1.51 Q6 1 0.8513 0.4978 1.0579 11.00000 0.05 1.49 Q7 1 1.3561 0.6813 0.5530 11.00000 0.05 1.46 Q8 1 1.2665 0.7206 0.5020 11.00000 0.05 1.46 Q9 1 0.5108 0.1789 0.5497 11.00000 0.05 1.44 Q10 1 0.8460 0.7463 0.5664 11.00000 0.05 1.41 Q11 1 1.3456 0.4261 0.0649 11.00000 0.05 1.40 Q12 1 0.6858 0.0640 0.8739 11.00000 0.05 1.36 Q13 1 0.1612 0.1528 0.6068 11.00000 0.05 1.34 Q14 1 0.0270 0.2026 0.5219 11.00000 0.05 1.34 Q15 1 0.6947 0.6544 0.6068 11.00000 0.05 1.34 Q16 1 0.5874 0.2203 0.5032 11.00000 0.05 1.33 Q17 1 0.6046 1.0398 0.0185 11.00000 0.05 1.29 Q18 1 1.1980 0.5224 0.1052 11.00000 0.05 1.28 Q19 1 0.0013 0.2466 0.5641 11.00000 0.05 1.28 Q20 1 0.5168 0.2205 0.5936 11.00000 0.05 1.27