TITL rudi001 in Pnma #62
CELL 1.54178 10.3212 13.0627 20.4914 90 90 90
ZERR 2 0.0003 0.0003 0.0005 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,0.5-Z
SYMM -X,0.5+Y,-Z
SFAC C H B Cl N Ni
UNIT 28 40 44 44 12 2
EQIV $1 +X,1.5-Y,+Z
SADI 0.002 Ni1 N4_$1 Ni1 N1_$1 Ni1 N3_$1 Ni1 N2_$1
SADI 0.002 N4 C7 N1 C1 N3 C5 N2 C3
SIMU 0.001 0.002 2 Ni1 C7 C8 N4 N1 C1 N2 C3 C4 N3 C5 C6
RIGU 0.001 0.001 Ni1 C2 C1 N1 C8 C7 N4 N2 C3 C4 N3 C5 C6
SADI 0.002 C2 C1 C8 C7 C4 C3 C6 C5
ISOR 0.005 0.01 C2 N1 Ni1

L.S. 40
PLAN  5
SIZE 0.132 0.149 0.259
TEMP -173.15
CONF
BIND Ni1 N3
BOND
MORE -1
BOND $H
BOND Ni1 N3
fmap 2
acta
OMIT 0 0 2
OMIT 0 0 4
OMIT 0 1 1
OMIT 0 2 0
OMIT 0 2 2
OMIT 0 4 4
OMIT 2 0 0
OMIT 2 0 5
OMIT 2 1 0
OMIT 2 1 1
OMIT 2 1 2
OMIT 4 0 0
WGHT 0.0429 8.8905
FVAR 0.08714
REM <olex2.extras>
REM <HklSrc "%.\\rudi001.hkl">
REM </olex2.extras>

PART -1
Ni1   6     0.549484  0.749470  0.246914  10.25000  0.01188  0.01451 =
 0.00594 -0.00024  0.00100 -0.00009
N1    5     0.664460  0.753756  0.329585  10.25000  0.01970  0.01814 =
 0.01652  0.00371  0.00001  0.00023
N2    5     0.663581  0.640050  0.203103  10.50000  0.02294  0.01682 =
 0.01667  0.00483  0.00291  0.00112
N3    5     0.424192  0.743226  0.168250  10.25000  0.02057  0.00676 =
 0.01489 -0.00131  0.00141 -0.00171
N4    5     0.438150  0.638614  0.291280  10.50000  0.02203  0.01618 =
 0.01431 -0.00086  0.00027  0.00125
C1    1     0.709233  0.744333  0.380382  10.25000  0.01953  0.01810 =
 0.01661  0.00375 -0.00008  0.00018
C2    1     0.766856  0.761259  0.445999  10.25000  0.03071  0.01890 =
 0.01949  0.00372 -0.00657  0.00036
AFIX 137
H2a   2     0.813990  0.826384  0.446299  10.25000 -1.50000
H2b   2     0.826756  0.705270  0.456151  10.25000 -1.50000
H2c   2     0.697802  0.763281  0.478799  10.25000 -1.50000
AFIX 0
C3    1     0.728641  0.582170  0.176896  10.50000  0.02334  0.01687 =
 0.01731  0.00512  0.00363  0.00133
C4    1     0.815837  0.511123  0.141051  10.50000  0.02554  0.01791 =
 0.01939  0.00583  0.00623  0.00152
AFIX 137
H4a   2     0.867100  0.549827  0.109243  10.50000 -1.50000
H4b   2     0.763849  0.459529  0.118252  10.50000 -1.50000
H4c   2     0.874036  0.477185  0.172034  10.50000 -1.50000
AFIX 0
C5    1     0.354883  0.757403  0.125544  10.25000  0.02036  0.00673 =
 0.01479 -0.00134  0.00134 -0.00171
C6    1     0.262748  0.763246  0.069890  10.25000  0.02083  0.00661 =
 0.01543 -0.00154  0.00051 -0.00189
AFIX 137
H6a   2     0.272677  0.702424  0.042341  10.25000 -1.50000
H6b   2     0.280984  0.824730  0.044070  10.25000 -1.50000
H6c   2     0.173856  0.766434  0.086576  10.25000 -1.50000
AFIX 0
C7    1     0.381985  0.577756  0.319926  10.50000  0.02199  0.01629 =
 0.01500 -0.00117 -0.00011  0.00070
C8    1     0.303447  0.498709  0.354018  10.50000  0.02370  0.01747 =
 0.01719 -0.00075 -0.00178 -0.00175
AFIX 137
H8a   2     0.331390  0.430470  0.339987  10.50000 -1.50000
H8b   2     0.211708  0.508189  0.343267  10.50000 -1.50000
H8c   2     0.315484  0.505373  0.401266  10.50000 -1.50000
AFIX 0

PART 0
Cl1   4    -0.104109  0.750000  0.606451  10.50000  0.01110  0.03051 =
 0.01778  0.00000  0.00176  0.00000
Cl2   4     0.080661  0.527392  0.652113  11.00000  0.02430  0.01532 =
 0.01681 -0.00028  0.00615 -0.00531
Cl3   4     0.375206  0.614523  0.725534  11.00000  0.02633  0.02181 =
 0.01450  0.00535 -0.00396  0.00477
Cl4   4     0.078732  0.610830  0.477244  11.00000  0.02330  0.02519 =
 0.01238 -0.00563 -0.00227 -0.00555
Cl5   4     0.378806  0.521332  0.554233  11.00000  0.02327  0.01536 =
 0.02095 -0.00296  0.00516  0.00493
Cl6   4     0.382136  0.750000  0.448244  10.50000  0.02232  0.02246 =
 0.01126  0.00000  0.00772  0.00000
Cl7   4     0.568784  0.750000  0.601061  10.50000  0.01071  0.02563 =
 0.03119  0.00000  0.00026  0.00000
C9    1     0.164149  0.750000  0.667778  10.50000  0.01441  0.01322 =
 0.00845  0.00000  0.00111  0.00000
AFIX 153
H9    2     0.115786  0.750000  0.716707  10.50000 -1.20000
AFIX 0
B1    3     0.066969  0.750000  0.599966  10.50000  0.01407  0.01684 =
 0.00869  0.00000  0.00167  0.00000
B2    3     0.158086  0.639090  0.622469  11.00000  0.01495  0.01367 =
 0.00892 -0.00012  0.00088  0.00103
B3    3     0.305713  0.681533  0.659441  11.00000  0.01477  0.01433 =
 0.01046  0.00000 -0.00027  0.00049
B4    3     0.156482  0.681377  0.539808  11.00000  0.01430  0.01559 =
 0.00987 -0.00088  0.00240  0.00041
B5    3     0.304656  0.638593  0.577019  11.00000  0.01458  0.01371 =
 0.01094  0.00009  0.00183 -0.00115
B6    3     0.304368  0.750000  0.525933  10.50000  0.01346  0.01525 =
 0.01087  0.00000  0.00363  0.00000
B7    3     0.395886  0.750000  0.599619  10.50000  0.01422  0.01376 =
 0.01394  0.00000 -0.00003  0.00000
HKLF 4

END
