Commit 09fc8511 authored by trappn's avatar trappn
Browse files

Upload New File

parent caa8898b
TITL c321118_1_1_a.res in Pna2(1)
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
WGHT 0.0848 3.7386
FVAR 0.13398
REM <olex2.extras>
REM <HklSrc "%.\\c321118_1_1.hkl">
REM </olex2.extras>
Cu01 3 0.71135 1.19949 0.51114 11.00000 0.02862 0.02461 0.02128 =
0.00055 0.00126 -0.00005
Cu02 3 0.45547 0.27427 0.67476 11.00000 0.02654 0.02565 0.02382 =
-0.00018 -0.00007 0.00003
Cu03 3 0.96079 0.29216 0.33145 11.00000 0.02884 0.02693 0.02109 =
-0.00084 -0.00059 0.00228
F004 4 0.74193 0.70503 0.66907 11.00000 0.03206 0.05405 0.03094 =
-0.00703 -0.00233 -0.01130
F005 4 0.82259 0.71837 0.72906 11.00000 0.04526 0.04607 0.03250 =
0.00051 -0.01027 -0.00095
F006 4 0.57002 0.69983 0.56343 11.00000 0.04190 0.06226 0.03665 =
0.01228 -0.00835 0.00010
F007 4 0.82083 0.71689 0.28619 11.00000 0.04906 0.04420 0.02738 =
-0.00410 0.00611 0.00477
F008 4 0.48738 0.71569 0.50769 11.00000 0.02817 0.06528 0.03766 =
-0.00064 -0.00193 -0.00426
F009 4 0.82552 0.73596 0.61703 11.00000 0.03675 0.08911 0.02823 =
-0.01483 0.00824 0.00073
F00A 4 0.82734 0.72000 0.39827 11.00000 0.04670 0.07799 0.02760 =
0.00524 -0.00952 0.01472
F00B 4 0.74241 0.72891 0.34989 11.00000 0.03341 0.09970 0.03211 =
0.00553 -0.00087 -0.00850
F00C 4 0.78910 0.94041 0.67904 11.00000 0.07683 0.01990 0.07692 =
-0.00074 -0.01187 0.00018
F00D 4 0.56970 0.69898 0.45145 11.00000 0.04785 0.07387 0.03798 =
-0.00516 0.00611 0.00821
F00E 4 0.54753 0.92669 0.50718 11.00000 0.09113 0.02486 0.08834 =
0.00105 -0.01111 -0.00258
F00F 4 0.80141 0.94206 0.34241 11.00000 0.14132 0.02319 0.06756 =
-0.00027 0.02818 -0.00330
N00G 5 0.63194 1.26857 0.50966 11.00000 0.02125 0.02712 0.02285 =
0.00197 -0.00016 -0.00087
N00H 5 0.74941 1.27069 0.42925 11.00000 0.03004 0.02190 0.02762 =
0.00310 0.00140 0.00269
N00I 5 0.75049 1.27303 0.59157 11.00000 0.02820 0.02198 0.02785 =
0.00259 -0.00002 0.00009
N00J 5 0.71148 0.95798 0.51105 11.00000 0.03049 0.02577 0.02317 =
0.00224 -0.00242 0.00000
N00K 5 0.92482 0.38101 0.25000 11.00000 0.02831 0.02225 0.02574 =
0.00112 -0.00008 0.00085
N00L 5 1.03894 0.37559 0.34144 11.00000 0.02889 0.02897 0.02389 =
-0.00090 -0.00098 0.00406
N00M 5 0.41079 0.36284 0.59896 11.00000 0.03064 0.02290 0.02599 =
-0.00249 0.00024 0.00371
N00N 5 0.53419 0.35969 0.67227 11.00000 0.02305 0.02765 0.02641 =
-0.00070 0.00133 0.00218
N00O 5 0.45316 0.03809 0.67299 11.00000 0.03689 0.02207 0.02908 =
0.00038 -0.00353 -0.00064
N00P 5 0.41927 0.36727 0.75614 11.00000 0.03105 0.02990 0.02245 =
-0.00118 0.00152 -0.00081
N00Q 5 0.95945 0.05425 0.33556 11.00000 0.03518 0.01537 0.03055 =
-0.00159 0.00096 0.00133
N00R 5 0.91873 0.37701 0.41072 11.00000 0.03185 0.02031 0.02505 =
0.00079 -0.00201 -0.00133
C00S 1 0.58500 1.28976 0.50697 11.00000 0.04605 0.02055 0.01451 =
-0.00378 0.00066 -0.00622
C00T 1 0.71103 0.64483 0.50983 11.00000 0.03232 0.01338 0.02880 =
0.00145 -0.00290 0.00078
AFIX 137
H00a 2 0.73078 0.60666 0.47141 11.00000 -1.50000
H00b 2 0.67279 0.60716 0.50859 11.00000 -1.50000
H00c 2 0.72918 0.60480 0.54903 11.00000 -1.50000
AFIX 0
C00U 1 0.45456 -0.10093 0.67326 11.00000 0.02638 0.03240 0.01946 =
0.00464 -0.00165 0.00113
C00V 1 0.71155 0.82240 0.51056 11.00000 0.02362 0.02147 0.01781 =
0.00252 0.00162 -0.00151
C00W 1 0.86610 0.49850 0.15323 11.00000 0.03750 0.02862 0.02196 =
0.00204 -0.00887 0.00212
AFIX 137
H00d 2 0.88765 0.49439 0.11302 11.00000 -1.50000
H00e 2 0.85635 0.60849 0.16286 11.00000 -1.50000
H00f 2 0.83234 0.43592 0.14805 11.00000 -1.50000
AFIX 0
C00X 1 0.77103 1.29377 0.37961 11.00000 0.02482 0.02890 0.02212 =
0.00006 0.00050 -0.00393
C00Y 1 0.89949 0.43271 0.20756 11.00000 0.02737 0.02358 0.02377 =
-0.00078 -0.00059 -0.00612
C00Z 1 1.08183 0.43546 0.35028 11.00000 0.03886 0.02653 0.01735 =
0.00090 -0.00019 0.00640
C010 1 0.89970 0.43768 0.45657 11.00000 0.03206 0.01802 0.02297 =
0.00340 -0.00331 0.00439
C011 1 0.95975 -0.25799 0.34290 11.00000 0.03511 0.01549 0.02906 =
0.00168 0.00100 -0.00342
AFIX 137
H01v 2 0.98323 -0.30073 0.30837 11.00000 -1.50000
H01w 2 0.92202 -0.29778 0.33758 11.00000 -1.50000
H01x 2 0.97416 -0.29117 0.38518 11.00000 -1.50000
AFIX 0
C012 1 0.63315 0.49293 0.67718 11.00000 0.02555 0.02895 0.03662 =
-0.00046 0.00426 0.00124
AFIX 137
H01j 2 0.65905 0.43159 0.65071 11.00000 -1.50000
H01k 2 0.64607 0.49523 0.72223 11.00000 -1.50000
H01l 2 0.63092 0.60117 0.66040 11.00000 -1.50000
AFIX 0
C013 1 0.57763 0.41829 0.67445 11.00000 0.03502 0.01921 0.01937 =
-0.00455 -0.00108 0.00676
C014 1 0.95949 -0.08211 0.33917 11.00000 0.02430 0.03262 0.02038 =
-0.00059 0.00022 -0.00133
C015 1 0.36124 0.50481 0.50056 11.00000 0.03732 0.02571 0.03811 =
0.00591 -0.00670 0.00091
AFIX 137
H01m 2 0.38930 0.55786 0.47411 11.00000 -1.50000
H01n 2 0.33470 0.58305 0.51658 11.00000 -1.50000
H01o 2 0.34192 0.42598 0.47412 11.00000 -1.50000
AFIX 0
C016 1 0.45635 -0.27425 0.67254 11.00000 0.03221 0.02575 0.03281 =
0.00014 0.00203 0.00123
AFIX 137
H01p 2 0.48323 -0.30981 0.64014 11.00000 -1.50000
H01q 2 0.41976 -0.31574 0.66152 11.00000 -1.50000
H01r 2 0.46726 -0.31304 0.71547 11.00000 -1.50000
AFIX 0
C017 1 0.38799 0.42599 0.55593 11.00000 0.02610 0.01944 0.03042 =
-0.00582 -0.00232 -0.00184
C018 1 1.13641 0.51087 0.36171 11.00000 0.03059 0.02928 0.03487 =
0.00476 -0.00743 -0.00015
AFIX 137
H01y 2 1.16381 0.46467 0.33231 11.00000 -1.50000
H 2 1.14778 0.49285 0.40674 11.00000 -1.50000
Ha 2 1.13362 0.62478 0.35362 11.00000 -1.50000
AFIX 0
C019 1 0.52395 1.31677 0.50188 11.00000 0.02729 0.03307 0.02924 =
-0.00258 -0.00096 0.00014
AFIX 137
H01a 2 0.51385 1.33195 0.45626 11.00000 -1.50000
H01b 2 0.51386 1.41116 0.52677 11.00000 -1.50000
H01c 2 0.50427 1.22483 0.51927 11.00000 -1.50000
AFIX 0
C01A 1 0.79932 1.33217 0.70363 11.00000 0.03541 0.02974 0.02434 =
-0.00405 -0.00648 -0.00253
AFIX 137
H01d 2 0.83756 1.36515 0.69600 11.00000 -1.50000
H01e 2 0.79898 1.23647 0.73043 11.00000 -1.50000
H01f 2 0.77939 1.41688 0.72608 11.00000 -1.50000
AFIX 0
C01B 1 0.87649 0.51392 0.51457 11.00000 0.05475 0.03252 0.02402 =
-0.00190 0.00529 0.00868
AFIX 137
H01z 2 0.83741 0.53786 0.50716 11.00000 -1.50000
Hb 2 0.89657 0.61218 0.52342 11.00000 -1.50000
Hc 2 0.88001 0.44255 0.55180 11.00000 -1.50000
AFIX 0
C01C 1 0.39490 0.43433 0.79599 11.00000 0.02486 0.02365 0.02949 =
0.00394 -0.00109 -0.00645
C01D 1 0.36181 0.52156 0.84470 11.00000 0.03812 0.03473 0.03346 =
-0.00669 0.00756 0.00380
AFIX 137
H01s 2 0.35211 0.62596 0.82751 11.00000 -1.50000
H01t 2 0.38342 0.53417 0.88456 11.00000 -1.50000
H01u 2 0.32802 0.46226 0.85426 11.00000 -1.50000
AFIX 0
C01E 1 0.79746 0.77347 0.34339 11.00000 0.03914 0.04362 0.03045 =
0.00134 -0.00014 0.01029
C01F 1 0.54403 0.75658 0.50757 11.00000 0.04371 0.06185 0.03092 =
0.01448 -0.01135 0.00867
C01G 1 0.79736 1.32243 0.31595 11.00000 0.03934 0.04541 0.01954 =
-0.00333 0.00433 -0.00801
AFIX 137
H01g 2 0.76877 1.33749 0.28288 11.00000 -1.50000
H01h 2 0.82034 1.23137 0.30431 11.00000 -1.50000
H01i 2 0.82043 1.41743 0.31847 11.00000 -1.50000
AFIX 0
C01H 1 0.77201 1.29876 0.64033 11.00000 0.02457 0.02748 0.02445 =
0.00310 -0.00255 0.00224
C01I 1 0.79480 0.77850 0.67340 11.00000 0.04642 0.03267 0.03208 =
0.00070 0.00784 -0.00937
HKLF 4
END
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment