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TITL p21c in P2(1)/c
p21c.res
created by SHELXL-2018/3 at 14:28:21 on 01-Mar-2019
CELL 0.71073 10.5086 20.9035 20.5072 90 94.13 90
ZERR 4 0.0003 0.0005 0.0005 0 0.001 0
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H O F Al Ga
UNIT 1 2 3 4 5 6
REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]-
REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SADI_CCF3 0.02 O1 C1
SADI_CCF3 0.04 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
SIMU 0.04 0.08 1
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 10
PLAN 20
TEMP -173.18
BOND $H
ACTA
fmap 2
WGHT 0.0494 0.3931
FVAR 0.08667 0.5 0.5 0.08667 0.5 0.5
GA1 6 0.639483 0.561721 0.237747 11.00000 0.02412 0.02495 =
0.02483 0.00009 -0.00159 0.00158
AL1 5 0.064205 0.260171 0.478722 11.00000 0.01607 0.01985 =
0.01354 0.00011 -0.00196 0.00125
RESI 1 CCF3
O1 3 -0.097593 0.260966 0.489384 11.00000 0.01798 0.02652 =
0.01634 -0.00437 0.00044 0.00119
C1 1 -0.187504 0.282782 0.527531 11.00000 0.01807 0.02353 =
0.01797 0.00008 -0.00179 0.00036
C2 1 -0.154484 0.264463 0.600371 11.00000 0.02015 0.03949 =
0.02129 -0.00340 -0.00032 0.00589
F1 4 -0.175207 0.202377 0.610190 11.00000 0.04101 0.04280 =
0.02810 0.01314 0.00205 0.00421
F2 4 -0.222417 0.296888 0.641480 11.00000 0.03225 0.06776 =
0.01929 -0.00747 0.00332 0.01447
F3 4 -0.031386 0.275623 0.616652 11.00000 0.02383 0.05669 =
0.02245 -0.00530 -0.00839 0.00612
C3 1 -0.201059 0.356777 0.522258 11.00000 0.02156 0.02918 =
0.02967 -0.00588 -0.00019 -0.00012
F4 4 -0.189451 0.376108 0.461217 11.00000 0.04521 0.02925 =
0.03416 0.00572 0.00399 0.00171
F5 4 -0.110435 0.386693 0.560102 11.00000 0.02689 0.03309 =
0.04581 -0.01482 -0.00201 -0.00396
F6 4 -0.313378 0.377233 0.540587 11.00000 0.02306 0.03368 =
0.04440 -0.00672 0.00041 0.00898
C4 1 -0.315868 0.251600 0.503935 11.00000 0.02207 0.03050 =
0.02243 0.00124 0.00050 -0.00026
F7 4 -0.362684 0.278291 0.447789 11.00000 0.02356 0.04181 =
0.02758 0.00149 -0.01085 0.00248
F8 4 -0.404425 0.257785 0.546986 11.00000 0.02028 0.04996 =
0.03451 -0.00183 0.00561 -0.00351
F9 4 -0.301580 0.189486 0.492703 11.00000 0.02692 0.02591 =
0.04181 -0.00305 -0.00218 -0.00521
RESI 0
RESI 2 CCF3
O1 3 0.120304 0.336564 0.494140 11.00000 0.01593 0.02298 =
0.02326 -0.00173 -0.00259 -0.00301
C1 1 0.223363 0.375104 0.503874 11.00000 0.01645 0.02304 =
0.02057 0.00076 -0.00370 -0.00053
C2 1 0.325211 0.359140 0.456054 11.00000 0.02118 0.03088 =
0.03005 -0.00057 -0.00061 -0.00056
F1 4 0.342866 0.296297 0.452007 11.00000 0.02364 0.03048 =
0.04970 -0.00878 0.00486 0.00446
F2 4 0.438973 0.385310 0.473511 11.00000 0.01813 0.04477 =
0.05107 -0.00484 0.00329 -0.00714
F3 4 0.290619 0.379817 0.395749 11.00000 0.03889 0.04537 =
0.02538 0.00207 0.00736 -0.00250
C3 1 0.178992 0.445173 0.492612 11.00000 0.02289 0.02534 =
0.02706 0.00122 -0.00226 -0.00245
F4 4 0.116124 0.466277 0.542681 11.00000 0.03180 0.02778 =
0.03901 -0.00841 0.00306 0.00284
F5 4 0.100232 0.449605 0.439041 11.00000 0.03793 0.03331 =
0.03399 0.00821 -0.01239 0.00687
F6 4 0.276157 0.485081 0.485705 11.00000 0.03282 0.02494 =
0.04620 0.00543 0.00127 -0.00780
C4 1 0.282243 0.368617 0.575619 11.00000 0.02674 0.03000 =
0.02686 -0.00015 -0.00821 -0.00303
F7 4 0.191982 0.365464 0.617295 11.00000 0.04133 0.05401 =
0.02006 0.00219 0.00047 -0.01001
F8 4 0.358403 0.417816 0.593737 11.00000 0.03468 0.03908 =
0.03443 -0.00341 -0.01567 -0.00890
F9 4 0.351780 0.315144 0.582811 11.00000 0.03585 0.03495 =
0.04047 0.00843 -0.02049 0.00401
RESI 0
C34 1 0.369779 0.548463 0.213267 11.00000 0.02074 0.02251 =
0.03079 -0.00604 -0.00207 0.00023
AFIX 43
H34 2 0.340500 0.506200 0.204000 11.00000 0.04000
AFIX 0
C33 1 0.380777 0.569553 0.277872 11.00000 0.01588 0.03369 =
0.02298 0.00054 -0.00207 0.00467
C32 1 0.425318 0.631348 0.290513 11.00000 0.01557 0.03216 =
0.02607 -0.00842 -0.00359 0.00468
AFIX 43
H32 2 0.435700 0.645800 0.334500 11.00000 0.04000
AFIX 0
C35 1 0.400850 0.588026 0.161480 11.00000 0.01776 0.02954 =
0.02163 -0.00178 -0.00549 0.00341
C30 1 0.443816 0.649744 0.176509 11.00000 0.02003 0.02414 =
0.02630 0.00539 -0.00198 0.00460
AFIX 43
H30 2 0.466100 0.677100 0.142100 11.00000 0.04000
AFIX 0
C36 1 0.384337 0.565245 0.091976 11.00000 0.04493 0.03529 =
0.02229 -0.00210 -0.00414 0.00178
AFIX 137
H36A 2 0.295900 0.572200 0.074900 11.00000 0.04000
H36B 2 0.404500 0.519500 0.090200 11.00000 0.04000
H36C 2 0.441900 0.589100 0.065400 11.00000 0.04000
AFIX 0
C31 1 0.454907 0.672417 0.240652 11.00000 0.01714 0.02505 =
0.03598 -0.00456 -0.00445 0.00476
C37 1 0.341047 0.527433 0.332430 11.00000 0.02744 0.04367 =
0.02924 0.00168 0.00272 -0.00544
AFIX 137
H37A 2 0.408000 0.527500 0.368300 11.00000 0.04000
H37B 2 0.327800 0.483700 0.316200 11.00000 0.04000
H37C 2 0.261500 0.543700 0.348300 11.00000 0.04000
AFIX 0
C38 1 0.494494 0.740579 0.255507 11.00000 0.03722 0.02673 =
0.04706 -0.00690 -0.00628 -0.00011
AFIX 137
H38A 2 0.526500 0.760100 0.216400 11.00000 0.04000
H38B 2 0.561900 0.741000 0.291100 11.00000 0.04000
H38C 2 0.420800 0.764900 0.268600 11.00000 0.04000
AFIX 0
C21 1 0.721389 0.447907 0.167679 11.00000 0.02962 0.02272 =
0.02634 -0.00351 -0.00198 0.00841
C20 1 0.838179 0.474844 0.190290 11.00000 0.02451 0.02894 =
0.02845 0.00303 0.00391 0.00562
AFIX 43
H20 2 0.893800 0.490900 0.159600 11.00000 0.04000
AFIX 0
C23 1 0.673569 0.429324 0.280664 11.00000 0.02826 0.01936 =
0.03037 0.00272 0.00363 0.00504
C25 1 0.874513 0.478575 0.256834 11.00000 0.02025 0.02806 =
0.03473 0.00289 -0.00770 0.00376
C22 1 0.641101 0.425529 0.213079 11.00000 0.02696 0.02024 =
0.03521 -0.00049 -0.00346 0.00094
AFIX 43
H22 2 0.561700 0.407100 0.198200 11.00000 0.04000
AFIX 0
C28 1 0.684950 0.443196 0.095372 11.00000 0.04999 0.03865 =
0.02565 -0.00663 -0.00492 0.00396
AFIX 137
H28A 2 0.656300 0.485100 0.078800 11.00000 0.04000
H28B 2 0.615800 0.412000 0.087700 11.00000 0.04000
H28C 2 0.759100 0.429400 0.072600 11.00000 0.04000
AFIX 0
C27 1 0.589027 0.401619 0.328784 11.00000 0.04337 0.04065 =
0.03864 0.00919 0.00612 -0.00256
AFIX 137
H27A 2 0.581500 0.431800 0.364900 11.00000 0.04000
H27B 2 0.625700 0.361400 0.345900 11.00000 0.04000
H27C 2 0.504300 0.393500 0.307200 11.00000 0.04000
AFIX 0
C24 1 0.790366 0.456350 0.301168 11.00000 0.03251 0.02588 =
0.02363 0.00036 -0.00483 0.00949
AFIX 43
H24 2 0.813500 0.459800 0.346700 11.00000 0.04000
AFIX 0
C26 1 1.003168 0.505421 0.281166 11.00000 0.02987 0.06145 =
0.05136 0.00778 -0.01326 -0.00177
AFIX 137
H26A 2 1.041900 0.527200 0.245200 11.00000 0.04000
H26B 2 1.058800 0.470500 0.297500 11.00000 0.04000
H26C 2 0.992000 0.536000 0.316500 11.00000 0.04000
AFIX 0
RESI 3 CCF3
PART 1 31
O1 3 0.156900 0.210300 0.529800 31.00000 0.04000
C1 1 0.198400 0.149700 0.543800 31.00000 0.04000
C2 1 0.283500 0.125100 0.490300 31.00000 0.04000
F1 4 0.357600 0.075200 0.511600 31.00000 0.04000
F2 4 0.360000 0.170700 0.471100 31.00000 0.04000
F3 4 0.212200 0.104000 0.438100 31.00000 0.04000
C3 1 0.087000 0.103400 0.549800 31.00000 0.04000
F4 4 0.118500 0.041300 0.547400 31.00000 0.04000
F5 4 -0.003500 0.114200 0.501200 31.00000 0.04000
F6 4 0.032000 0.112700 0.606600 31.00000 0.04000
C4 1 0.280000 0.152800 0.609900 31.00000 0.04000
F7 4 0.222200 0.188200 0.652800 31.00000 0.04000
F8 4 0.297200 0.093900 0.636600 31.00000 0.04000
F9 4 0.395500 0.177100 0.602200 31.00000 0.04000
PART 0
RESI 0
RESI 4 CCF3
PART 1 21
O1 3 0.081900 0.235300 0.400000 21.00000 0.04000
C1 1 0.033100 0.232800 0.336900 21.00000 0.04000
C2 1 0.142100 0.225100 0.295400 21.00000 0.04000
F1 4 0.112400 0.207000 0.233300 21.00000 0.04000
F2 4 0.244700 0.201300 0.317600 21.00000 0.04000
F3 4 0.172300 0.304400 0.291400 21.00000 0.04000
C3 1 -0.036600 0.291500 0.316100 21.00000 0.04000
F4 4 -0.016100 0.342500 0.348200 21.00000 0.04000
F5 4 -0.063800 0.300900 0.253400 21.00000 0.04000
F6 4 -0.179600 0.265300 0.342200 21.00000 0.04000
C4 1 -0.050100 0.175400 0.327100 21.00000 0.04000
F7 4 -0.112000 0.156000 0.373600 21.00000 0.04000
F8 4 -0.120900 0.172800 0.270200 21.00000 0.04000
F9 4 0.069400 0.123600 0.319200 21.00000 0.04000
PART 0
RESI 0
RESI CCF3 5
PART 2 -21
O1 3 0.079200 0.234700 0.400500 -21.00000 0.04000
C1 1 0.032100 0.232800 0.335000 -21.00000 0.04000
C2 1 0.120300 0.188800 0.295300 -21.00000 0.04000
F1 4 0.101200 0.126700 0.308000 -21.00000 0.04000
F2 4 0.103400 0.198000 0.230500 -21.00000 0.04000
F3 4 0.243800 0.202300 0.314500 -21.00000 0.04000
C3 1 0.027600 0.302500 0.306000 -21.00000 0.04000
F4 4 -0.023200 0.343100 0.347400 -21.00000 0.04000
F5 4 0.148500 0.322500 0.298200 -21.00000 0.04000
F6 4 -0.039400 0.305900 0.247800 -21.00000 0.04000
C4 1 -0.105600 0.203900 0.334800 -21.00000 0.04000
F7 4 -0.187800 0.247000 0.356400 -21.00000 0.04000
F8 4 -0.147500 0.186600 0.273600 -21.00000 0.04000
F9 4 -0.106200 0.152400 0.373600 -21.00000 0.04000
PART 0
RESI 0
RESI CCF3 6
PART 2 -31
O1 3 0.156400 0.210800 0.530200 -31.00000 0.04000
C1 1 0.199100 0.148600 0.544300 -31.00000 0.04000
C2 1 0.340700 0.141500 0.525300 -31.00000 0.04000
F1 4 0.422500 0.171100 0.568600 -31.00000 0.04000
F2 4 0.376900 0.080200 0.520300 -31.00000 0.04000
F3 4 0.350900 0.170200 0.466400 -31.00000 0.04000
C3 1 0.110300 0.099100 0.505200 -31.00000 0.04000
F4 4 -0.012600 0.114100 0.510000 -31.00000 0.04000
F5 4 0.132800 0.102000 0.440900 -31.00000 0.04000
F6 4 0.130000 0.038700 0.525900 -31.00000 0.04000
C4 1 0.191400 0.139700 0.619800 -31.00000 0.04000
F7 4 0.069600 0.132400 0.634700 -31.00000 0.04000
F8 4 0.257300 0.087200 0.640500 -31.00000 0.04000
F9 4 0.239800 0.190700 0.652300 -31.00000 0.04000
PART 0
RESI 0
HKLF 4
REM p21c in P2(1)/c
REM wR2 = 0.5100, GooF = S = 5.982, Restrained GooF = 5.982 for all data
REM R1 = 0.1940 for 7085 Fo > 4sig(Fo) and 0.2462 for all 10786 data
REM 551 parameters refined using 0 restraints
END
WGHT 0.2 0.0
REM Highest difference peak 6.395, deepest hole -5.556, 1-sigma level 0.392
Q1 1 0.0784 0.1310 0.6428 11.00000 0.04 0.10
Q2 1 0.1071 0.0837 0.4535 11.00000 0.04 0.00
Q3 1 -0.0342 0.1118 0.5267 11.00000 0.04 0.00
Q4 1 0.4088 0.1662 0.5546 11.00000 0.04 0.00
Q5 1 0.3141 0.1549 0.4552 11.00000 0.04 0.00
Q6 1 0.2128 0.2809 0.2904 11.00000 0.04 0.00
Q7 1 -0.1969 0.2314 0.3496 11.00000 0.04 0.00
Q8 1 0.2580 0.1950 0.6472 11.00000 0.04 0.00
Q9 1 0.1133 0.3314 0.2945 11.00000 0.04 0.00
Q10 1 0.2501 0.0860 0.6442 11.00000 0.04 0.00
Q11 1 0.3187 0.1374 0.5215 11.00000 0.04 0.00
Q12 1 0.0921 0.0914 0.5145 11.00000 0.04 0.00
Q13 1 0.3432 0.0722 0.5244 11.00000 0.04 0.00
Q14 1 0.1916 0.1391 0.6207 11.00000 0.04 0.00
Q15 1 0.1316 0.1363 0.3091 11.00000 0.04 0.00
Q16 1 -0.1569 0.2947 0.3345 11.00000 0.04 0.00
Q17 1 0.0129 0.1121 0.3288 11.00000 0.04 0.00
Q18 1 -0.1093 0.2033 0.3333 11.00000 0.04 0.00
Q19 1 0.0265 0.3070 0.3062 11.00000 0.04 0.00
Q20 1 0.1230 0.1888 0.2983 11.00000 0.04 0.00
|
