TITL mils028_a.res in P-1
REM Old TITL mils028 in P-1
REM SHELXT solution in P-1: R1 0.168, Rweak 0.019, Alpha 0.059
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C102 Li N O9 Co
CELL 1.54178 12.9852 13.0369 25.3459 101.905 90.031 90.023
ZERR 2 0.0003 0.0003 0.0006 0.001 0.001 0.001
LATT 1
SFAC C H Li N O Co
UNIT 204 212 2 12 8 2

L.S. 20
PLAN  11
SIZE 0.122 0.187 0.237
TEMP -73.15
CONF
BOND
list 4
fmap 2
MORE -1
ACTA
BOND $H
OMIT -2 -3 1
OMIT 0 -1 2
OMIT 0 0 2
OMIT 1 -2 5
OMIT 3 -2 1
OMIT 3 -2 2
WGHT 0.0502 2.1048
FVAR 0.27243
REM <olex2.extras>
REM <HklSrc "%.\\mils028.hkl">
REM </olex2.extras>

Co1   6     0.601236  0.502045  0.250126  11.00000  0.02859  0.02720 =
 0.02392  0.00214 -0.00139 -0.00115
N1    4     0.515632  0.382406  0.259189  11.00000  0.03068  0.03102 =
 0.02634  0.00163 -0.00073 -0.00046
N2    4     0.598528  0.530103  0.326016  11.00000  0.02875  0.02816 =
 0.02656  0.00199 -0.00212 -0.00056
N3    4     0.689317  0.626550  0.262888  11.00000  0.03113  0.03022 =
 0.02820  0.00354 -0.00008 -0.00027
N4    4     0.480030  0.587814  0.240976  11.00000  0.03140  0.03020 =
 0.02598  0.00322 -0.00030  0.00020
N5    4     0.598247  0.473304  0.174147  11.00000  0.02871  0.02836 =
 0.02748  0.00347 -0.00115 -0.00033
N6    4     0.723171  0.412488  0.237448  11.00000  0.03175  0.03060 =
 0.02728  0.00285 -0.00191 -0.00054
C1    1     0.474734  0.291564  0.229817  11.00000  0.03542  0.03176 =
 0.02879  0.00013 -0.00061 -0.00440
C2    1     0.428945  0.234949  0.264549  11.00000  0.04344  0.03045 =
 0.03343  0.00269  0.00070 -0.00947
AFIX 43
H2    2     0.395768  0.168924  0.254025  11.00000 -1.20000
AFIX 0
C3    1     0.440003  0.291712  0.317665  11.00000  0.03610  0.03148 =
 0.03094  0.00482  0.00094 -0.00389
C4    1     0.494658  0.382277  0.312978  11.00000  0.03132  0.03177 =
 0.02652  0.00277  0.00029 -0.00100
C5    1     0.542348  0.466808  0.351055  11.00000  0.03012  0.03181 =
 0.02897  0.00330 -0.00111 -0.00096
C6    1     0.537715  0.487313  0.407035  11.00000  0.04048  0.04528 =
 0.02702  0.00570  0.00091 -0.00839
AFIX 43
H6    2     0.501915  0.441488  0.425336  11.00000 -1.20000
AFIX 0
C7    1     0.586614  0.576280  0.435534  11.00000  0.04268  0.04899 =
 0.02463  0.00178  0.00011 -0.00994
AFIX 43
H7    2     0.582509  0.592414  0.473775  11.00000 -1.20000
AFIX 0
C8    1     0.641126  0.641804  0.409362  11.00000  0.04124  0.03891 =
 0.02826 -0.00168 -0.00294 -0.00653
AFIX 43
H8    2     0.673110  0.703334  0.429237  11.00000 -1.20000
AFIX 0
C9    1     0.648535  0.616291  0.353275  11.00000  0.02808  0.03418 =
 0.02856  0.00154 -0.00097 -0.00094
C10   1     0.702269  0.670099  0.317183  11.00000  0.03208  0.03241 =
 0.02740  0.00184 -0.00066 -0.00220
C11   1     0.761738  0.761900  0.323198  11.00000  0.03364  0.03636 =
 0.03450  0.00227 -0.00074 -0.00434
C12   1     0.785042  0.772684  0.270614  11.00000  0.03625  0.03527 =
 0.03671  0.00573  0.00003 -0.00808
AFIX 43
H12   2     0.824114  0.827861  0.261197  11.00000 -1.20000
AFIX 0
C13   1     0.741172  0.688694  0.234400  11.00000  0.03341  0.03279 =
 0.03256  0.00680  0.00059 -0.00369
C14   1     0.403409  0.252733  0.364891  11.00000  0.03540  0.03503 =
 0.03210  0.00465 -0.00240 -0.00723
C15   1     0.345040  0.312217  0.406396  11.00000  0.03918  0.04176 =
 0.03514  0.00373 -0.00031 -0.00849
AFIX 43
H15   2     0.331982  0.383926  0.406433  11.00000 -1.20000
AFIX 0
C16   1     0.305783  0.268388  0.447586  11.00000  0.04373  0.06017 =
 0.03253  0.00596  0.00005 -0.01256
AFIX 43
H16   2     0.265886  0.310211  0.475327  11.00000 -1.20000
AFIX 0
C17   1     0.324110  0.164696  0.448655  11.00000  0.05662  0.06335 =
 0.04060  0.01917 -0.00207 -0.01915
AFIX 43
H17   2     0.297160  0.134947  0.476959  11.00000 -1.20000
AFIX 0
C18   1     0.381928  0.104747  0.408223  11.00000  0.06235  0.04525 =
 0.05198  0.01781 -0.00790 -0.01156
AFIX 43
H18   2     0.394865  0.033252  0.408758  11.00000 -1.20000
AFIX 0
C19   1     0.421443  0.147431  0.366788  11.00000  0.05025  0.03918 =
 0.04018  0.00791 -0.00116 -0.00597
AFIX 43
H19   2     0.461285  0.104872  0.339285  11.00000 -1.20000
AFIX 0
C20   1     0.796790  0.836204  0.372125  11.00000  0.03198  0.04258 =
 0.03823 -0.00279  0.00309 -0.00868
C21   1     0.790176  0.944091  0.373790  11.00000  0.05383  0.04017 =
 0.05047 -0.00475  0.00691 -0.01015
AFIX 43
H21   2     0.759638  0.968042  0.344471  11.00000 -1.20000
AFIX 0
C22   1     0.827555  1.016567  0.417622  11.00000  0.06922  0.04952 =
 0.06251 -0.01319  0.01407 -0.01920
AFIX 43
H22   2     0.822378  1.089418  0.418047  11.00000 -1.20000
AFIX 0
C23   1     0.871987  0.983365  0.460369  11.00000  0.06284  0.07645 =
 0.05150 -0.02184  0.00922 -0.03243
AFIX 43
H23   2     0.897592  1.033011  0.490317  11.00000 -1.20000
AFIX 0
C24   1     0.879166  0.877755  0.459533  11.00000  0.05015  0.08898 =
 0.03905 -0.00144 -0.00158 -0.02315
AFIX 43
H24   2     0.909720  0.854704  0.489112  11.00000 -1.20000
AFIX 0
C25   1     0.842055  0.804175  0.415712  11.00000  0.04166  0.05433 =
 0.04099  0.00264 -0.00276 -0.01409
AFIX 43
H25   2     0.847782  0.731514  0.415670  11.00000 -1.20000
AFIX 0
C26   1     0.477033  0.255356  0.170194  11.00000  0.04070  0.03142 =
 0.03028  0.00120 -0.00176 -0.00878
C27   1     0.399556  0.286773  0.138198  11.00000  0.04655  0.03466 =
 0.03885  0.00554 -0.00601 -0.00780
C28   1     0.400968  0.247644  0.082900  11.00000  0.06121  0.04685 =
 0.03871  0.01072 -0.01500 -0.01218
AFIX 43
H28   2     0.349252  0.269835  0.061202  11.00000 -1.20000
AFIX 0
C29   1     0.474996  0.177501  0.058278  11.00000  0.06771  0.04380 =
 0.03235  0.00165 -0.00244 -0.01646
C30   1     0.546508  0.142684  0.090703  11.00000  0.05396  0.03767 =
 0.03645 -0.00356  0.00497 -0.00933
AFIX 43
H30   2     0.595783  0.091951  0.074613  11.00000 -1.20000
AFIX 0
C31   1     0.548883  0.179587  0.146476  11.00000  0.04126  0.03439 =
 0.03325  0.00006  0.00149 -0.00800
C32   1     0.477067  0.141074 -0.002503  11.00000  0.10747  0.07185 =
 0.03527  0.00109 -0.00619 -0.01548
AFIX 137
H32A  2     0.495262  0.200092 -0.019172  11.00000 -1.50000
H32B  2     0.408975  0.114322 -0.015222  11.00000 -1.50000
H32C  2     0.528302  0.085255 -0.012411  11.00000 -1.50000
AFIX 0
C33   1     0.313915  0.358683  0.163190  11.00000  0.04724  0.04609 =
 0.05821  0.00753 -0.00914 -0.00123
AFIX 137
H33A  2     0.259612  0.317468  0.175870  11.00000 -1.50000
H33B  2     0.285430  0.394973  0.136241  11.00000 -1.50000
H33C  2     0.341040  0.410345  0.193703  11.00000 -1.50000
AFIX 0
C34   1     0.625755  0.135159  0.180096  11.00000  0.04891  0.04186 =
 0.04577  0.00322 -0.00201  0.00148
AFIX 137
H34A  2     0.668378  0.191954  0.200337  11.00000 -1.50000
H34B  2     0.669742  0.084264  0.156531  11.00000 -1.50000
H34C  2     0.589244  0.100304  0.205331  11.00000 -1.50000
AFIX 0
C35   1     0.754012  0.667946  0.174752  11.00000  0.03916  0.03475 =
 0.03389  0.00744 -0.00189 -0.01072
C36   1     0.836474  0.606001  0.150483  11.00000  0.04430  0.03499 =
 0.03590  0.00649  0.00132 -0.00948
C37   1     0.847520  0.587107  0.094656  11.00000  0.05596  0.04229 =
 0.04037  0.00446  0.00681 -0.01051
AFIX 43
H37   2     0.901990  0.543094  0.078392  11.00000 -1.20000
AFIX 0
C38   1     0.782248  0.629990  0.062200  11.00000  0.07236  0.05230 =
 0.03363  0.01042 -0.00095 -0.01421
C39   1     0.705036  0.695610  0.086999  11.00000  0.06471  0.05623 =
 0.04256  0.02043 -0.01205 -0.01146
AFIX 43
H39   2     0.660915  0.727935  0.065340  11.00000 -1.20000
AFIX 0
C40   1     0.689500  0.716136  0.142712  11.00000  0.04439  0.04294 =
 0.04266  0.01371 -0.00493 -0.00879
C41   1     0.795284  0.606099  0.001427  11.00000  0.12643  0.09220 =
 0.03688  0.01554  0.00372 -0.00538
AFIX 137
H41A  2     0.857147  0.563340 -0.008254  11.00000 -1.50000
H41B  2     0.802241  0.671862 -0.011262  11.00000 -1.50000
H41C  2     0.734885  0.567658 -0.015467  11.00000 -1.50000
AFIX 0
C42   1     0.914964  0.563932  0.183956  11.00000  0.04616  0.04459 =
 0.04565  0.01096  0.00311  0.00059
AFIX 137
H42A  2     0.952743  0.622344  0.206186  11.00000 -1.50000
H42B  2     0.963227  0.518404  0.160219  11.00000 -1.50000
H42C  2     0.880191  0.523568  0.207328  11.00000 -1.50000
AFIX 0
C43   1     0.606413  0.791105  0.167348  11.00000  0.04735  0.05538 =
 0.06206  0.02261 -0.00574  0.00006
AFIX 137
H43A  2     0.553547  0.753119  0.183215  11.00000 -1.50000
H43B  2     0.575231  0.823057  0.139411  11.00000 -1.50000
H43C  2     0.636284  0.846021  0.195484  11.00000 -1.50000
AFIX 0
C44   1     0.407080  0.649696  0.270560  11.00000  0.03376  0.03248 =
 0.03054  0.00289  0.00131  0.00286
C45   1     0.333454  0.677064  0.236010  11.00000  0.03311  0.03994 =
 0.03681  0.00548  0.00191  0.00800
AFIX 43
H45   2     0.273580  0.717928  0.246676  11.00000 -1.20000
AFIX 0
C46   1     0.362601  0.634129  0.182823  11.00000  0.03408  0.03461 =
 0.03135  0.00625 -0.00065  0.00226
C47   1     0.453811  0.579623  0.187199  11.00000  0.03352  0.03130 =
 0.02600  0.00394 -0.00130 -0.00044
C48   1     0.521239  0.514976  0.149165  11.00000  0.03175  0.02854 =
 0.03005  0.00415 -0.00152 -0.00222
C49   1     0.516703  0.493327  0.093179  11.00000  0.04012  0.03636 =
 0.02802  0.00416 -0.00407  0.00430
AFIX 43
H49   2     0.461736  0.519431  0.074985  11.00000 -1.20000
AFIX 0
C50   1     0.593632  0.433128  0.064476  11.00000  0.04668  0.04127 =
 0.02500  0.00126 -0.00256  0.00406
AFIX 43
H50   2     0.592658  0.419730  0.026188  11.00000 -1.20000
AFIX 0
C51   1     0.672120  0.392077  0.090785  11.00000  0.04005  0.03688 =
 0.02833  0.00211  0.00204  0.00483
AFIX 43
H51   2     0.725262  0.351548  0.070784  11.00000 -1.20000
AFIX 0
C52   1     0.672274  0.410835  0.146781  11.00000  0.03200  0.02799 =
 0.02932  0.00252 -0.00036 -0.00127
C53   1     0.742982  0.374483  0.183065  11.00000  0.03358  0.02912 =
 0.02753  0.00222 -0.00149 -0.00048
C54   1     0.834041  0.315386  0.176659  11.00000  0.03335  0.03349 =
 0.03289  0.00366  0.00024  0.00038
C55   1     0.869998  0.319189  0.229452  11.00000  0.03280  0.04064 =
 0.03508  0.00696 -0.00249  0.00554
AFIX 43
H55   2     0.930969  0.286752  0.238758  11.00000 -1.20000
AFIX 0
C56   1     0.801509  0.378334  0.265838  11.00000  0.03232  0.03551 =
 0.03083  0.00563 -0.00221  0.00057
C57   1     0.302028  0.647883  0.135370  11.00000  0.03757  0.03279 =
 0.03088  0.00249 -0.00283  0.00693
C58   1     0.343373  0.688656  0.093227  11.00000  0.04221  0.03636 =
 0.03504  0.00402 -0.00062  0.00630
AFIX 43
H58   2     0.415137  0.702599  0.092690  11.00000 -1.20000
AFIX 0
C59   1     0.281132  0.709140  0.052067  11.00000  0.05957  0.04198 =
 0.03465  0.00724 -0.00050  0.01111
AFIX 43
H59   2     0.310625  0.737329  0.023833  11.00000 -1.20000
AFIX 0
C60   1     0.176886  0.688929  0.051806  11.00000  0.05885  0.05700 =
 0.04055  0.00697 -0.01436  0.01431
AFIX 43
H60   2     0.134483  0.703038  0.023587  11.00000 -1.20000
AFIX 0
C61   1     0.134972  0.648083  0.092896  11.00000  0.03972  0.06520 =
 0.05140  0.00852 -0.00924  0.00567
AFIX 43
H61   2     0.063259  0.633617  0.092859  11.00000 -1.20000
AFIX 0
C62   1     0.196271  0.627849  0.134303  11.00000  0.03736  0.05100 =
 0.04307  0.00867 -0.00372  0.00348
AFIX 43
H62   2     0.165936  0.599919  0.162411  11.00000 -1.20000
AFIX 0
C63   1     0.888117  0.260314  0.128042  11.00000  0.04011  0.03515 =
 0.03760  0.00944  0.00422  0.00864
C64   1     0.995432  0.268100  0.124984  11.00000  0.04163  0.05447 =
 0.04381  0.01202  0.00811  0.00850
AFIX 43
H64   2     1.031806  0.312131  0.153476  11.00000 -1.20000
AFIX 0
C65   1     1.049579  0.212593  0.081041  11.00000  0.05198  0.07297 =
 0.05275  0.02168  0.01763  0.02018
AFIX 43
H65   2     1.122398  0.218827  0.079888  11.00000 -1.20000
AFIX 0
C66   1     0.998747  0.148695  0.039186  11.00000  0.07563  0.06815 =
 0.04427  0.01425  0.02166  0.03220
AFIX 43
H66   2     1.036105  0.111011  0.009151  11.00000 -1.20000
AFIX 0
C67   1     0.892817  0.139725  0.041162  11.00000  0.08373  0.04908 =
 0.03521  0.00295  0.00293  0.01753
AFIX 43
H67   2     0.857262  0.095864  0.012288  11.00000 -1.20000
AFIX 0
C68   1     0.837866  0.194637  0.085258  11.00000  0.05234  0.03861 =
 0.03657  0.00464  0.00237  0.00702
AFIX 43
H68   2     0.765141  0.187287  0.086231  11.00000 -1.20000
AFIX 0
C69   1     0.408082  0.692037  0.329737  11.00000  0.03668  0.03914 =
 0.03026  0.00254  0.00081  0.00863
C70   1     0.346591  0.647198  0.364455  11.00000  0.04062  0.05084 =
 0.03701  0.00990  0.00421  0.01030
C71   1     0.345160  0.693697  0.419398  11.00000  0.05133  0.08252 =
 0.03609  0.01477  0.01119  0.01550
AFIX 43
H71   2     0.303697  0.663313  0.442997  11.00000 -1.20000
AFIX 0
C72   1     0.401742  0.781871  0.440369  11.00000  0.05390  0.08083 =
 0.03602 -0.00611  0.00005  0.01913
C73   1     0.458956  0.826552  0.405680  11.00000  0.04489  0.05663 =
 0.04773 -0.01222 -0.00795  0.01180
AFIX 43
H73   2     0.497959  0.887745  0.419779  11.00000 -1.20000
AFIX 0
C74   1     0.461924  0.785275  0.350341  11.00000  0.03514  0.04435 =
 0.03925 -0.00117 -0.00163  0.00938
C75   1     0.280230  0.552953  0.342711  11.00000  0.05065  0.05329 =
 0.06073  0.01916  0.00961  0.00122
AFIX 137
H75A  2     0.242893  0.532339  0.372476  11.00000 -1.50000
H75B  2     0.323842  0.494763  0.324828  11.00000 -1.50000
H75C  2     0.230840  0.570525  0.316700  11.00000 -1.50000
AFIX 0
C76   1     0.399659  0.827697  0.500777  11.00000  0.08879  0.15124 =
 0.03937 -0.01812  0.00022  0.01939
AFIX 137
H76A  2     0.436085  0.780584  0.519954  11.00000 -1.50000
H76B  2     0.328086  0.835565  0.513193  11.00000 -1.50000
H76C  2     0.433468  0.896399  0.508012  11.00000 -1.50000
AFIX 0
C77   1     0.516483  0.843182  0.313389  11.00000  0.04385  0.04275 =
 0.06463  0.00474 -0.00018 -0.00038
AFIX 137
H77A  2     0.560830  0.794552  0.288769  11.00000 -1.50000
H77B  2     0.558616  0.899155  0.334704  11.00000 -1.50000
H77C  2     0.465719  0.873747  0.292503  11.00000 -1.50000
AFIX 0
C78   1     0.812250  0.399910  0.325521  11.00000  0.03310  0.04125 =
 0.03210  0.00777 -0.00261  0.00679
C79   1     0.877821  0.480639  0.351739  11.00000  0.03934  0.04241 =
 0.03497  0.00643 -0.00443  0.00560
C80   1     0.889113  0.496901  0.407670  11.00000  0.04813  0.05043 =
 0.03588  0.00189 -0.00969  0.00520
AFIX 43
H80   2     0.933399  0.551360  0.425271  11.00000 -1.20000
AFIX 0
C81   1     0.838422  0.436905  0.438183  11.00000  0.05262  0.06426 =
 0.03280  0.00844 -0.00191  0.00956
C82   1     0.777514  0.354633  0.411281  11.00000  0.04731  0.06534 =
 0.04217  0.02161  0.00110  0.00536
AFIX 43
H82   2     0.743692  0.310977  0.431585  11.00000 -1.20000
AFIX 0
C83   1     0.764629  0.334354  0.355672  11.00000  0.03541  0.04934 =
 0.03698  0.01139 -0.00176  0.00529
C84   1     0.848362  0.458962  0.499018  11.00000  0.09169  0.09785 =
 0.03693  0.01103 -0.00433  0.00170
AFIX 137
H84A  2     0.781254  0.480038  0.515379  11.00000 -1.50000
H84B  2     0.898274  0.515552  0.510575  11.00000 -1.50000
H84C  2     0.871991  0.395568  0.510466  11.00000 -1.50000
AFIX 0
C85   1     0.938980  0.547062  0.321084  11.00000  0.04921  0.04815 =
 0.04301  0.00802 -0.00744 -0.00405
AFIX 137
H85A  2     0.892002  0.590737  0.304921  11.00000 -1.50000
H85B  2     0.978545  0.501653  0.292584  11.00000 -1.50000
H85C  2     0.986245  0.592077  0.345771  11.00000 -1.50000
AFIX 0
C86   1     0.703109  0.239809  0.328464  11.00000  0.04635  0.05194 =
 0.05558  0.01752 -0.00464 -0.00417
AFIX 137
H86A  2     0.749920  0.185825  0.309297  11.00000 -1.50000
H86B  2     0.654823  0.260250  0.302746  11.00000 -1.50000
H86C  2     0.664664  0.212001  0.355693  11.00000 -1.50000
AFIX 0

O1    5     0.070563  0.137118  0.289402  11.00000  0.05082  0.05169 =
 0.06877 -0.00514  0.00919 -0.00632
O2    5    -0.020138 -0.051158  0.206799  11.00000  0.05736  0.04715 =
 0.05714 -0.00074 -0.01082  0.00646
O3    5     0.134663 -0.097466  0.292278  11.00000  0.05100  0.06260 =
 0.05333  0.01615 -0.01156 -0.01335
O4    5     0.215545  0.011531  0.202795  11.00000  0.05964  0.05455 =
 0.06338  0.02054  0.01472  0.01090
C87   1    -0.001431  0.149785  0.332930  11.00000  0.05125  0.07374 =
 0.07325  0.00230  0.01105  0.00636
AFIX 23
H87A  2    -0.010446  0.083064  0.345260  11.00000 -1.20000
H87B  2    -0.069230  0.172463  0.321589  11.00000 -1.20000
AFIX 0
C88   1     0.043430  0.231866  0.376857  11.00000  0.07877  0.10037 =
 0.07515 -0.02371 -0.00889  0.02611
AFIX 23
H88A  2     0.093503  0.201573  0.398849  11.00000 -1.20000
H88B  2    -0.010756  0.269794  0.400617  11.00000 -1.20000
AFIX 0
C89   1     0.096122  0.302626  0.344208  11.00000  0.06588  0.05563 =
 0.12523 -0.01820 -0.03478  0.01024
AFIX 23
H89A  2     0.046252  0.350967  0.332581  11.00000 -1.20000
H89B  2     0.151942  0.344062  0.365159  11.00000 -1.20000
AFIX 0
C90   1     0.138032  0.226321  0.297146  11.00000  0.05553  0.05917 =
 0.10260  0.00362 -0.00128 -0.01365
AFIX 23
H90A  2     0.138879  0.257302  0.264624  11.00000 -1.20000
H90B  2     0.209115  0.205770  0.304579  11.00000 -1.20000
AFIX 0
C91   1     0.304395 -0.055795  0.193644  11.00000  0.06017  0.05797 =
 0.08063  0.01398  0.00909  0.01287
AFIX 23
H91A  2     0.283212 -0.130323  0.186882  11.00000 -1.20000
H91B  2     0.350587 -0.041685  0.225409  11.00000 -1.20000
AFIX 0
C92   1     0.357826 -0.031970  0.145369  11.00000  0.06499  0.05180 =
 0.09469  0.00003  0.02739 -0.00863
AFIX 23
H92A  2     0.390751 -0.095421  0.123789  11.00000 -1.20000
H92B  2     0.410648  0.023234  0.155949  11.00000 -1.20000
AFIX 0
C93   1     0.271046  0.005567  0.114759  11.00000  0.10430  0.07083 =
 0.06284  0.01448  0.01984 -0.01385
AFIX 23
H93A  2     0.296657  0.050612  0.090566  11.00000 -1.20000
H93B  2     0.231928 -0.053920  0.093327  11.00000 -1.20000
AFIX 0
C94   1     0.207094  0.066622  0.159463  11.00000  0.07762  0.06089 =
 0.07640  0.03092  0.00922 -0.00007
AFIX 23
H94A  2     0.233459  0.139121  0.170674  11.00000 -1.20000
H94B  2     0.134457  0.069461  0.147966  11.00000 -1.20000
AFIX 0
C95   1     0.211270 -0.064725  0.333275  11.00000  0.05159  0.06483 =
 0.06008  0.01347 -0.01462 -0.01119
AFIX 23
H95A  2     0.224298  0.011523  0.338423  11.00000 -1.20000
H95B  2     0.276781 -0.102641  0.323406  11.00000 -1.20000
AFIX 0
C96   1     0.167272 -0.091031  0.383307  11.00000  0.06878  0.08283 =
 0.05225  0.01229 -0.00403  0.00834
AFIX 23
H96A  2     0.121114 -0.034805  0.402103  11.00000 -1.20000
H96B  2     0.222291 -0.103182  0.408368  11.00000 -1.20000
AFIX 0
C97   1     0.108144 -0.190491  0.361377  11.00000  0.05689  0.08599 =
 0.08439  0.03920  0.00177 -0.00515
AFIX 23
H97A  2     0.153610 -0.252593  0.357128  11.00000 -1.20000
H97B  2     0.050252 -0.199204  0.385474  11.00000 -1.20000
AFIX 0
C98   1     0.069763 -0.175673  0.308243  11.00000  0.05578  0.06945 =
 0.07455  0.01964 -0.00479 -0.01957
AFIX 23
H98A  2     0.073625 -0.242395  0.281316  11.00000 -1.20000
H98B  2    -0.002771 -0.151826  0.311203  11.00000 -1.20000
AFIX 0
C99   1    -0.005822 -0.145986  0.166808  11.00000  0.06128  0.04218 =
 0.06541 -0.00353 -0.00870  0.00398
AFIX 23
H99A  2    -0.041878 -0.205471  0.177477  11.00000 -1.20000
H99B  2     0.068265 -0.163253  0.161979  11.00000 -1.20000
AFIX 0
C100  1    -0.050691 -0.123611  0.116293  11.00000  0.08395  0.06437 =
 0.05573  0.00587 -0.00611 -0.01073
AFIX 23
H10A  2    -0.074984 -0.188648  0.092072  11.00000 -1.20000
H10B  2    -0.000122 -0.088321  0.096825  11.00000 -1.20000
AFIX 0
C101  1    -0.139486 -0.051905  0.137076  11.00000  0.08798  0.06081 =
 0.08586  0.01772 -0.02788  0.00384
AFIX 23
H10C  2    -0.153944 -0.003388  0.112651  11.00000 -1.20000
H10D  2    -0.202481 -0.092801  0.140537  11.00000 -1.20000
AFIX 0
C102  1    -0.104341  0.006664  0.190735  11.00000  0.06642  0.06187 =
 0.07657  0.00953 -0.01019  0.01752
AFIX 23
H10E  2    -0.081707  0.078097  0.188366  11.00000 -1.20000
H10F  2    -0.161066  0.012676  0.217277  11.00000 -1.20000
AFIX 0
Li1   3     0.099099 -0.000113  0.248138  11.00000  0.04849  0.05030 =
 0.04884  0.00531 -0.00023  0.00040
HKLF 4

END
