
TITL cu_BruecknerJK_153F40_0m_a.res in P2(1)2(1)2
    cu_BruecknerJK_153F40_0m.res
    created by SHELXL-2018/3 at 17:06:19 on 23-Jan-2020
REM Old TITL cu_BruecknerJK_153F40_0m_a.res in P2(1)2(1)2
REM SHELXT solution in P2(1)2(1)2
REM R1 0.113,  Rweak 0.032,  Alpha 0.002,  Orientation as input
REM Flack x =  0.180 ( 0.025 ) from Parsons' quotients
REM Formula found by SHELXT:  C77 O26
CELL  1.54178  19.6780  37.0229   4.7720   90.000   90.000   90.000
ZERR  4.000   0.0034   0.0009   0.0004    0.000    0.000    0.000
LATT -1
SYMM -X, -Y, Z
SYMM 1/2-X, 1/2+Y, -Z
SYMM 1/2+X, 1/2-Y, -Z
SFAC C H O
UNIT 154 160 50
RIGU 0.004 0.004 O13 C39
TEMP -171.150
L.S. 10
BOND $H
LIST 4
ACTA
CONF
BUMP
FMAP 2
PLAN 20
WGHT    0.029400    1.731000
FVAR       0.41945
C1    1    0.002319    0.370614    0.361522    11.00000    0.01609    0.03562 =
         0.02031    0.00548    0.00049    0.00047
AFIX  13
H1    2   -0.004416    0.382450    0.547826    11.00000   -1.20000
AFIX   0
O1    3    0.026193    0.395359    0.151239    11.00000    0.01655    0.03498 =
         0.02031    0.00663   -0.00386   -0.00263
C2    1    0.049293    0.337850    0.377280    11.00000    0.01952    0.02894 =
         0.01819    0.00031   -0.00067   -0.00519
AFIX  13
H2    2    0.041865    0.324706    0.557764    11.00000   -1.20000
AFIX   0
O2    3   -0.065344    0.308771   -0.125127    11.00000    0.03212    0.06653 =
         0.03452    0.00094   -0.00974   -0.02666
C3    1    0.123674    0.346838    0.343663    11.00000    0.01649    0.02435 =
         0.01559   -0.00107   -0.00036   -0.00270
O3    3    0.027482    0.315035    0.139525    11.00000    0.02142    0.03693 =
         0.02558   -0.00352   -0.00149   -0.01212
C4    1    0.171594    0.319823    0.382471    11.00000    0.02189    0.01778 =
         0.01777   -0.00315   -0.00104   -0.00390
O4    3    0.148047    0.286091    0.450311    11.00000    0.02335    0.01892 =
         0.02228    0.00130   -0.00019   -0.00740
O5    3    0.273370    0.264841    0.355213    11.00000    0.02484    0.01332 =
         0.05064    0.00061    0.00489   -0.00179
C5    1    0.242363    0.326840    0.340189    11.00000    0.01845    0.01749 =
         0.02136   -0.00153   -0.00159   -0.00303
O6    3    0.231517    0.425519    0.193208    11.00000    0.02225    0.01617 =
         0.01918    0.00199   -0.00150   -0.00147
C6    1    0.294850    0.299829    0.337479    11.00000    0.02509    0.01478 =
         0.03053    0.00063    0.00068   -0.00160
O7    3    0.730865    0.479137    0.615577    11.00000    0.02303    0.02118 =
         0.03908   -0.00117   -0.01155   -0.00360
C7    1    0.362053    0.309355    0.308674    11.00000    0.01885    0.01707 =
         0.03798    0.00368   -0.00120    0.00202
AFIX  43
H7    2    0.395856    0.291035    0.307928    11.00000   -1.20000
AFIX   0
O8    3    0.891751    0.421055    0.787372    11.00000    0.02330    0.04130 =
         0.03618    0.00919   -0.00813   -0.00496
C8    1    0.381857    0.346035    0.280043    11.00000    0.01811    0.01897 =
         0.02957    0.00049   -0.00215   -0.00286
O9    3    0.800987    0.409081    0.521920    11.00000    0.01643    0.02145 =
         0.02877    0.00292   -0.00230   -0.00084
C9    1    0.332577    0.372399    0.265596    11.00000    0.01833    0.01588 =
         0.02555    0.00125   -0.00252   -0.00249
AFIX  43
H9    2    0.345488    0.396914    0.240601    11.00000   -1.20000
AFIX   0
O10   3    0.716328    0.362668    0.115956    11.00000    0.01827    0.02493 =
         0.03678   -0.00332    0.00252    0.00342
C10   1    0.262633    0.363298    0.287701    11.00000    0.02002    0.01803 =
         0.02034    0.00038   -0.00230   -0.00153
O11   3    0.615097    0.319443   -0.033514    11.00000    0.02155    0.02381 =
         0.03976   -0.01137   -0.00111    0.00131
C11   1    0.211562    0.390145    0.251135    11.00000    0.02001    0.01633 =
         0.01773    0.00081   -0.00283   -0.00017
O12   3    0.522530    0.455075    0.560908    11.00000    0.01969    0.01976 =
         0.01723    0.00059   -0.00027    0.00287
C12   1    0.143740    0.382303    0.272556    11.00000    0.02053    0.02409 =
         0.01355   -0.00001   -0.00318    0.00071
C13   1    0.090562    0.411312    0.220230    11.00000    0.01587    0.02615 =
         0.01851    0.00295   -0.00332    0.00023
AFIX  13
H13   2    0.105712    0.425160    0.051506    11.00000   -1.20000
AFIX   0
C14   1   -0.062799    0.354373    0.245885    11.00000    0.01719    0.05092 =
         0.02884    0.01275   -0.00363   -0.00726
AFIX  23
H14A  2   -0.092167    0.345114    0.398248    11.00000   -1.20000
H14B  2   -0.088559    0.372267    0.134159    11.00000   -1.20000
AFIX   0
C15   1   -0.036884    0.324189    0.065103    11.00000    0.02027    0.04951 =
         0.02604    0.00780    0.00046   -0.01701
C16   1    0.162022    0.275625    0.737563    11.00000    0.03817    0.02123 =
         0.02416    0.00158   -0.00020   -0.00240
AFIX 137
H16A  2    0.157773    0.249358    0.755926    11.00000   -1.50000
H16B  2    0.129459    0.287461    0.862909    11.00000   -1.50000
H16C  2    0.208276    0.282987    0.787893    11.00000   -1.50000
AFIX   0
C17   1    0.323218    0.237375    0.306289    11.00000    0.03437    0.01479 =
         0.06387    0.00175    0.00821   -0.00028
AFIX 137
H17A  2    0.300883    0.213739    0.298159    11.00000   -1.50000
H17B  2    0.356507    0.237497    0.459030    11.00000   -1.50000
H17C  2    0.346375    0.242092    0.128199    11.00000   -1.50000
AFIX   0
C18   1    0.247517    0.431307   -0.098743    11.00000    0.02467    0.02545 =
         0.02194    0.00492   -0.00068   -0.00255
AFIX 137
H18A  2    0.252400    0.457250   -0.134199    11.00000   -1.50000
H18B  2    0.210834    0.421604   -0.215474    11.00000   -1.50000
H18C  2    0.290174    0.418994   -0.144651    11.00000   -1.50000
AFIX   0
C19   1    0.083251    0.438539    0.458496    11.00000    0.03034    0.03264 =
         0.02280   -0.00145   -0.00535    0.01140
AFIX 137
H19A  2    0.126943    0.450553    0.490553    11.00000   -1.50000
H19B  2    0.069194    0.425955    0.629616    11.00000   -1.50000
H19C  2    0.048924    0.456593    0.408303    11.00000   -1.50000
AFIX   0
C20   1    0.771270    0.468205    0.382186    11.00000    0.01815    0.02289 =
         0.04146    0.01168   -0.00362   -0.00528
AFIX  13
H20   2    0.764914    0.484217    0.215471    11.00000   -1.20000
AFIX   0
C21   1    0.758884    0.428404    0.314324    11.00000    0.01911    0.02339 =
         0.02185    0.00410   -0.00124   -0.00202
AFIX  13
H21   2    0.775876    0.423023    0.121291    11.00000   -1.20000
AFIX   0
C22   1    0.685922    0.416926    0.338457    11.00000    0.01805    0.02111 =
         0.01848    0.00498   -0.00125   -0.00283
C23   1    0.666121    0.383729    0.232923    11.00000    0.01948    0.02122 =
         0.02027    0.00158    0.00103    0.00109
C24   1    0.596628    0.372663    0.238087    11.00000    0.01815    0.01634 =
         0.02345    0.00264   -0.00339    0.00113
C25   1    0.569760    0.340539    0.105644    11.00000    0.02062    0.01878 =
         0.02757   -0.00010   -0.00204    0.00245
C26   1    0.501498    0.332635    0.120394    11.00000    0.02231    0.01654 =
         0.03256   -0.00131   -0.00509   -0.00129
AFIX  43
H26   2    0.484940    0.311299    0.033398    11.00000   -1.20000
AFIX   0
C27   1    0.455234    0.355708    0.262996    11.00000    0.01591    0.01893 =
         0.02807    0.00421   -0.00282   -0.00003
C28   1    0.478650    0.386915    0.381835    11.00000    0.01588    0.01855 =
         0.02413    0.00385   -0.00109    0.00165
AFIX  43
H28   2    0.447679    0.402561    0.474499    11.00000   -1.20000
AFIX   0
C29   1    0.548627    0.396319    0.368913    11.00000    0.01587    0.01583 =
         0.01998    0.00447   -0.00254    0.00080
C30   1    0.570707    0.430455    0.471713    11.00000    0.01795    0.01786 =
         0.01754    0.00214   -0.00287    0.00209
C31   1    0.637791    0.440973    0.456831    11.00000    0.01940    0.01746 =
         0.01680    0.00249   -0.00377   -0.00128
C32   1    0.659055    0.478051    0.560742    11.00000    0.01843    0.02043 =
         0.02474   -0.00093   -0.00525   -0.00137
AFIX  13
H32   2    0.635558    0.482025    0.743976    11.00000   -1.20000
AFIX   0
C33   1    0.844304    0.467754    0.485575    11.00000    0.02177    0.02483 =
         0.06330    0.01180   -0.00973   -0.00633
AFIX  23
H33A  2    0.876675    0.470540    0.328242    11.00000   -1.20000
H33B  2    0.852403    0.487182    0.624163    11.00000   -1.20000
AFIX   0
C34   1    0.850573    0.431038    0.618601    11.00000    0.01372    0.02763 =
         0.02639    0.00052    0.00194   -0.00338
C35   1    0.740268    0.334155    0.296859    11.00000    0.02352    0.02309 =
         0.05552   -0.00421   -0.00761    0.00611
AFIX 137
H35A  2    0.777024    0.320965    0.203420    11.00000   -1.50000
H35B  2    0.702804    0.317537    0.337910    11.00000   -1.50000
H35C  2    0.757238    0.344594    0.472124    11.00000   -1.50000
AFIX   0
C36   1    0.588890    0.289819   -0.195372    11.00000    0.03344    0.02494 =
         0.03400   -0.00781   -0.00635    0.00458
AFIX 137
H36A  2    0.626565    0.277149   -0.286890    11.00000   -1.50000
H36B  2    0.557544    0.299040   -0.338024    11.00000   -1.50000
H36C  2    0.564690    0.273068   -0.071573    11.00000   -1.50000
AFIX   0
C37   1    0.500290    0.450703    0.845638    11.00000    0.03202    0.03758 =
         0.01767   -0.00114    0.00080    0.00553
AFIX 137
H37A  2    0.460892    0.466274    0.880081    11.00000   -1.50000
H37B  2    0.537214    0.457407    0.973257    11.00000   -1.50000
H37C  2    0.487593    0.425446    0.877807    11.00000   -1.50000
AFIX   0
C38   1    0.637483    0.509039    0.366037    11.00000    0.02420    0.01768 =
         0.03063   -0.00026   -0.00308   -0.00042
AFIX 137
H38A  2    0.587772    0.510127    0.356932    11.00000   -1.50000
H38B  2    0.655813    0.504821    0.177915    11.00000   -1.50000
H38C  2    0.655101    0.531940    0.439052    11.00000   -1.50000
AFIX   0
PART -1 10.5
O13   3    0.958790    0.480861    1.044281    10.50000    0.02700    0.03557 =
         0.03861   -0.00788    0.00595   -0.00345
AFIX 147
H13A  2    0.955437    0.460236    0.972254    10.50000   -1.50000
AFIX   0
C39   1    1.012345    0.500203    0.911451    10.50000    0.03694    0.03201 =
         0.02196   -0.00056   -0.00015   -0.00036
AFIX 137
H39A  2    1.012625    0.525207    0.978836    10.50000   -1.50000
H39B  2    1.005378    0.499988    0.708113    10.50000   -1.50000
H39C  2    1.055913    0.488733    0.955932    10.50000   -1.50000
PART 0
AFIX   0
HKLF 4




REM  cu_BruecknerJK_153F40_0m_a.res in P2(1)2(1)2
REM wR2 = 0.091855, GooF = S = 1.19822, Restrained GooF = 1.19862 for all data
REM R1 = 0.036419 for 7290 Fo > 4sig(Fo) and 0.036838 for all 7338 data
REM 479 parameters refined using 5 restraints

END

WGHT      0.0294      1.7311

REM Highest difference peak  0.262,  deepest hole -0.209,  1-sigma level  0.044
Q1    1   0.0884  0.3430  0.3661  11.00000  0.05    0.26
Q2    1   0.5007  0.2480 -0.6272  11.00000  0.05    0.22
Q3    1   0.2988  0.3673  0.2656  11.00000  0.05    0.21
Q4    1   0.1164  0.3961  0.2411  11.00000  0.05    0.20
Q5    1   0.1479  0.3360  0.4297  11.00000  0.05    0.20
Q6    1   0.6306  0.3745  0.2414  11.00000  0.05    0.19
Q7    1   0.2491  0.3435  0.2718  11.00000  0.05    0.19
Q8    1   0.4216  0.3509  0.2812  11.00000  0.05    0.19
Q9    1   0.6014  0.4392  0.3854  11.00000  0.05    0.19
Q10   1   0.0315  0.3569  0.4005  11.00000  0.05    0.19
Q11   1   0.2404  0.3772  0.2396  11.00000  0.05    0.18
Q12   1   0.2678  0.3112  0.2908  11.00000  0.05    0.18
Q13   1   0.5150  0.3887  0.3819  11.00000  0.05    0.17
Q14   1   0.2094  0.3222  0.3411  11.00000  0.05    0.17
Q15   1   0.2091  0.3272  0.4152  11.00000  0.05    0.17
Q16   1   0.1772  0.3884  0.3474  11.00000  0.05    0.17
Q17   1   0.7203  0.4253  0.3406  11.00000  0.05    0.17
Q18   1   0.3267  0.3075  0.2921  11.00000  0.05    0.17
Q19   1   0.5888  0.3543  0.2095  11.00000  0.05    0.16
Q20   1  -0.0326  0.3622  0.3132  11.00000  0.05    0.16