Commit c8eded36 authored by trappn's avatar trappn
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parent 365bdff0
TITL c321118_1_1_a.res in Pna2(1)
c321118_1_1.res
created by SHELXL-2018/3 at 17:08:49 on 05-Dec-2018
REM Old TITL c321118_1_1 in Pna2(1)
REM SHELXT solution in Pna2(1)
REM R1 0.075, Rweak 0.007, Alpha 0.020, Orientation as input
REM Flack x = 0.411 ( 0.019 ) from Parsons' quotients
REM Formula found by SHELXT: C27 N12 F12 Cu3
CELL 1.54184 23.7314 8.2843 20.1903 90 90 90
ZERR 12 0.0004 0.0001 0.0002 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,+Z
SYMM 0.5-X,0.5+Y,0.5+Z
SFAC C H Cu F N
UNIT 108 144 12 48 48
L.S. 10
PLAN 20
BOND $H
list 4
fmap 2
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\c321118_1_1.hkl">
REM </olex2.extras>
WGHT 0.084800 3.738600
FVAR 0.13398
CU01 3 0.711347 1.199493 0.511140 11.00000 0.02862 0.02462 =
0.02128 0.00054 0.00126 -0.00005
CU02 3 0.455468 0.274269 0.674761 11.00000 0.02654 0.02565 =
0.02382 -0.00018 -0.00007 0.00002
CU03 3 0.960789 0.292155 0.331450 11.00000 0.02884 0.02693 =
0.02109 -0.00084 -0.00059 0.00228
F004 4 0.741930 0.705028 0.669073 11.00000 0.03206 0.05405 =
0.03094 -0.00703 -0.00232 -0.01130
F005 4 0.822588 0.718368 0.729062 11.00000 0.04526 0.04607 =
0.03250 0.00051 -0.01027 -0.00095
F006 4 0.570014 0.699825 0.563431 11.00000 0.04190 0.06226 =
0.03664 0.01228 -0.00835 0.00010
F007 4 0.820828 0.716893 0.286190 11.00000 0.04905 0.04420 =
0.02737 -0.00410 0.00612 0.00477
F008 4 0.487376 0.715692 0.507689 11.00000 0.02816 0.06528 =
0.03766 -0.00063 -0.00193 -0.00426
F009 4 0.825516 0.735961 0.617031 11.00000 0.03674 0.08912 =
0.02822 -0.01483 0.00824 0.00073
F00A 4 0.827338 0.719996 0.398268 11.00000 0.04670 0.07799 =
0.02760 0.00525 -0.00952 0.01472
F00B 4 0.742409 0.728907 0.349895 11.00000 0.03341 0.09971 =
0.03211 0.00553 -0.00086 -0.00849
F00C 4 0.789101 0.940409 0.679039 11.00000 0.07683 0.01989 =
0.07692 -0.00074 -0.01188 0.00018
F00D 4 0.569703 0.698985 0.451445 11.00000 0.04784 0.07388 =
0.03797 -0.00517 0.00611 0.00821
F00E 4 0.547534 0.926692 0.507180 11.00000 0.09114 0.02486 =
0.08833 0.00104 -0.01111 -0.00258
F00F 4 0.801405 0.942062 0.342410 11.00000 0.14132 0.02319 =
0.06756 -0.00028 0.02818 -0.00331
N00G 5 0.631938 1.268569 0.509663 11.00000 0.02125 0.02712 =
0.02285 0.00197 -0.00016 -0.00087
N00H 5 0.749408 1.270687 0.429247 11.00000 0.03004 0.02190 =
0.02761 0.00310 0.00141 0.00269
N00I 5 0.750490 1.273031 0.591572 11.00000 0.02820 0.02199 =
0.02785 0.00260 -0.00002 0.00008
N00J 5 0.711478 0.957980 0.511053 11.00000 0.03049 0.02577 =
0.02317 0.00224 -0.00242 0.00000
N00K 5 0.924817 0.381006 0.249996 11.00000 0.02831 0.02225 =
0.02573 0.00112 -0.00008 0.00085
N00L 5 1.038940 0.375591 0.341437 11.00000 0.02889 0.02897 =
0.02389 -0.00091 -0.00098 0.00406
N00M 5 0.410793 0.362842 0.598966 11.00000 0.03064 0.02290 =
0.02599 -0.00249 0.00024 0.00371
N00N 5 0.534195 0.359694 0.672266 11.00000 0.02306 0.02766 =
0.02641 -0.00070 0.00133 0.00218
N00O 5 0.453158 0.038085 0.672994 11.00000 0.03689 0.02207 =
0.02908 0.00038 -0.00352 -0.00064
N00P 5 0.419266 0.367273 0.756136 11.00000 0.03105 0.02990 =
0.02245 -0.00118 0.00152 -0.00081
N00Q 5 0.959451 0.054252 0.335564 11.00000 0.03518 0.01537 =
0.03055 -0.00159 0.00096 0.00133
N00R 5 0.918729 0.377010 0.410723 11.00000 0.03185 0.02031 =
0.02505 0.00079 -0.00201 -0.00133
C00S 1 0.584999 1.289764 0.506971 11.00000 0.04606 0.02056 =
0.01451 -0.00378 0.00066 -0.00622
C00T 1 0.711027 0.644831 0.509835 11.00000 0.03231 0.01339 =
0.02880 0.00145 -0.00290 0.00078
AFIX 137
H00A 2 0.730776 0.606660 0.471408 11.00000 -1.50000
H00B 2 0.672787 0.607157 0.508595 11.00000 -1.50000
H00C 2 0.729177 0.604805 0.549026 11.00000 -1.50000
AFIX 0
C00U 1 0.454558 -0.100933 0.673262 11.00000 0.02638 0.03241 =
0.01946 0.00464 -0.00165 0.00113
C00V 1 0.711551 0.822400 0.510564 11.00000 0.02361 0.02147 =
0.01781 0.00253 0.00162 -0.00151
C00W 1 0.866104 0.498503 0.153228 11.00000 0.03750 0.02862 =
0.02195 0.00204 -0.00887 0.00212
AFIX 137
H00D 2 0.887650 0.494393 0.113022 11.00000 -1.50000
H00E 2 0.856348 0.608490 0.162856 11.00000 -1.50000
H00F 2 0.832343 0.435923 0.148053 11.00000 -1.50000
AFIX 0
C00X 1 0.771031 1.293766 0.379607 11.00000 0.02481 0.02889 =
0.02213 0.00007 0.00050 -0.00393
C00Y 1 0.899489 0.432713 0.207559 11.00000 0.02736 0.02358 =
0.02377 -0.00078 -0.00059 -0.00612
C00Z 1 1.081830 0.435462 0.350280 11.00000 0.03886 0.02652 =
0.01735 0.00090 -0.00019 0.00641
C010 1 0.899697 0.437676 0.456568 11.00000 0.03207 0.01801 =
0.02297 0.00340 -0.00332 0.00439
C011 1 0.959747 -0.257987 0.342895 11.00000 0.03510 0.01549 =
0.02906 0.00168 0.00100 -0.00342
AFIX 137
H01V 2 0.983226 -0.300731 0.308375 11.00000 -1.50000
H01W 2 0.922025 -0.297782 0.337576 11.00000 -1.50000
H01X 2 0.974158 -0.291174 0.385185 11.00000 -1.50000
AFIX 0
C012 1 0.633148 0.492930 0.677179 11.00000 0.02555 0.02895 =
0.03663 -0.00046 0.00426 0.00124
AFIX 137
H01J 2 0.659047 0.431578 0.650715 11.00000 -1.50000
H01K 2 0.646070 0.495241 0.722225 11.00000 -1.50000
H01L 2 0.630920 0.601167 0.660398 11.00000 -1.50000
AFIX 0
C013 1 0.577628 0.418292 0.674446 11.00000 0.03502 0.01922 =
0.01937 -0.00455 -0.00108 0.00676
C014 1 0.959494 -0.082111 0.339169 11.00000 0.02430 0.03263 =
0.02037 -0.00059 0.00023 -0.00132
C015 1 0.361242 0.504808 0.500557 11.00000 0.03733 0.02571 =
0.03811 0.00591 -0.00670 0.00091
AFIX 137
H01M 2 0.389298 0.557852 0.474106 11.00000 -1.50000
H01N 2 0.334703 0.583064 0.516577 11.00000 -1.50000
H01O 2 0.341920 0.425982 0.474120 11.00000 -1.50000
AFIX 0
C016 1 0.456354 -0.274255 0.672538 11.00000 0.03220 0.02575 =
0.03281 0.00014 0.00203 0.00123
AFIX 137
H01P 2 0.483236 -0.309812 0.640142 11.00000 -1.50000
H01Q 2 0.419764 -0.315738 0.661518 11.00000 -1.50000
H01R 2 0.467261 -0.313038 0.715470 11.00000 -1.50000
AFIX 0
C017 1 0.387988 0.425989 0.555932 11.00000 0.02610 0.01944 =
0.03041 -0.00582 -0.00232 -0.00184
C018 1 1.136410 0.510865 0.361710 11.00000 0.03058 0.02928 =
0.03487 0.00476 -0.00743 -0.00015
AFIX 137
H01Y 2 1.163807 0.464663 0.332309 11.00000 -1.50000
H 2 1.147777 0.492858 0.406740 11.00000 -1.50000
HA 2 1.133621 0.624775 0.353616 11.00000 -1.50000
AFIX 0
C019 1 0.523955 1.316766 0.501876 11.00000 0.02729 0.03307 =
0.02924 -0.00258 -0.00096 0.00013
AFIX 137
H01A 2 0.513853 1.331972 0.456260 11.00000 -1.50000
H01B 2 0.513861 1.411148 0.526782 11.00000 -1.50000
H01C 2 0.504271 1.224818 0.519259 11.00000 -1.50000
AFIX 0
C01A 1 0.799321 1.332174 0.703629 11.00000 0.03541 0.02974 =
0.02433 -0.00405 -0.00648 -0.00252
AFIX 137
H01D 2 0.837557 1.365134 0.696006 11.00000 -1.50000
H01E 2 0.798977 1.236475 0.730439 11.00000 -1.50000
H01F 2 0.779396 1.416891 0.726079 11.00000 -1.50000
AFIX 0
C01B 1 0.876486 0.513920 0.514570 11.00000 0.05475 0.03252 =
0.02403 -0.00190 0.00529 0.00867
AFIX 137
H01Z 2 0.837412 0.537873 0.507156 11.00000 -1.50000
HB 2 0.896570 0.612169 0.523421 11.00000 -1.50000
HC 2 0.880000 0.442542 0.551799 11.00000 -1.50000
AFIX 0
C01C 1 0.394896 0.434329 0.795986 11.00000 0.02486 0.02365 =
0.02948 0.00394 -0.00109 -0.00645
C01D 1 0.361810 0.521562 0.844700 11.00000 0.03812 0.03473 =
0.03345 -0.00668 0.00756 0.00380
AFIX 137
H01S 2 0.352106 0.625964 0.827506 11.00000 -1.50000
H01T 2 0.383418 0.534163 0.884562 11.00000 -1.50000
H01U 2 0.328019 0.462263 0.854256 11.00000 -1.50000
AFIX 0
C01E 1 0.797459 0.773464 0.343393 11.00000 0.03914 0.04362 =
0.03045 0.00133 -0.00014 0.01030
C01F 1 0.544027 0.756580 0.507571 11.00000 0.04371 0.06187 =
0.03092 0.01448 -0.01135 0.00867
C01G 1 0.797364 1.322429 0.315947 11.00000 0.03933 0.04541 =
0.01954 -0.00334 0.00432 -0.00801
AFIX 137
H01G 2 0.768772 1.337634 0.282895 11.00000 -1.50000
H01H 2 0.820298 1.231303 0.304281 11.00000 -1.50000
H01I 2 0.820472 1.417344 0.318482 11.00000 -1.50000
AFIX 0
C01H 1 0.772006 1.298759 0.640329 11.00000 0.02457 0.02747 =
0.02445 0.00310 -0.00255 0.00224
C01I 1 0.794800 0.778498 0.673397 11.00000 0.04642 0.03268 =
0.03207 0.00070 0.00784 -0.00936
HKLF 4
REM c321118_1_1_a.res in Pna2(1)
REM wR2 = 0.1229, GooF = S = 1.029, Restrained GooF = 1.029 for all data
REM R1 = 0.0449 for 6094 Fo > 4sig(Fo) and 0.0475 for all 6493 data
REM 499 parameters refined using 1 restraints
END
WGHT 0.0848 3.7389
REM Highest difference peak 1.578, deepest hole -0.691, 1-sigma level 0.089
Q1 1 0.7100 1.3059 0.5073 11.00000 0.05 1.58
Q2 1 0.9601 0.1846 0.3339 11.00000 0.05 1.46
Q3 1 0.4585 0.1912 0.6785 11.00000 0.05 1.01
Q4 1 0.4206 0.2882 0.6763 11.00000 0.05 0.60
Q5 1 0.5709 0.8039 0.4549 11.00000 0.05 0.52
Q6 1 0.7888 1.5540 0.6712 11.00000 0.05 0.52
Q7 1 0.9602 0.4498 0.3383 11.00000 0.05 0.50
Q8 1 0.7469 0.8172 0.3419 11.00000 0.05 0.48
Q9 1 0.5692 0.8083 0.5618 11.00000 0.05 0.44
Q10 1 0.5372 0.1332 0.6717 11.00000 0.05 0.43
Q11 1 0.7415 0.7871 0.6700 11.00000 0.05 0.43
Q12 1 0.6687 1.2429 0.5206 11.00000 0.05 0.42
Q13 1 0.4909 0.7991 0.5109 11.00000 0.05 0.42
Q14 1 0.4578 -0.4465 0.6763 11.00000 0.05 0.42
Q15 1 0.9991 0.2886 0.3284 11.00000 0.05 0.42
Q16 1 0.9230 0.5733 0.1709 11.00000 0.05 0.41
Q17 1 0.9216 0.3393 0.3316 11.00000 0.05 0.40
Q18 1 1.0318 0.1228 0.3425 11.00000 0.05 0.40
Q19 1 0.5906 1.2051 0.5129 11.00000 0.05 0.39
Q20 1 0.6708 1.1875 0.5187 11.00000 0.05 0.39
REM The information below was added by Olex2.
REM
REM R1 = 0.0449 for 6094 Fo > 4sig(Fo) and 0.0475 for all 24067 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.58, deepest hole -0.69
REM Mean Shift 0, Max Shift 0.002.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0475
REM R1_gt = 0.0449
REM wR_ref = 0.1229
REM GOOF = 1.029
REM Shift_max = 0.002
REM Shift_mean = 0
REM Reflections_all = 24067
REM Reflections_gt = 6094
REM Parameters = n/a
REM Hole = -0.69
REM Peak = 1.58
REM Flack = 0.41(2)
\ No newline at end of file
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