TITL rudi002_b.res in P-1
REM Old TITL rudi002 in P-1
REM SHELXT solution in P-1: R1 0.229, Rweak 0.031, Alpha 0.066
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C61 B3 O4 Cl33 Gd
CELL 1.54178 14.1859 14.2782 21.3407 89.739 72.199 74.792
ZERR 2 0.0005 0.0005 0.0008 0.002 0.002 0.002
LATT 1
SFAC C H B O F Cl Gd
UNIT 42 62 66 16 12 66 2
EQIV $1 1-X,-Y,1-Z
EQIV $2 2-X,1-Y,1-Z
EQIV $3 1-X,-Y,2-Z
EQIV $4 2-X,-Y,1-Z
SADI Gd1 H4a Gd1 H4b
ISOR 0.004 0.008 O7

L.S. 20
PLAN  17
SIZE 0.163 0.189 0.262
TEMP -173.15
CONF
HTAB O1 F1
HTAB O1 Cl13
HTAB O1 Cl14_$1
HTAB O2 F2
HTAB O2 Cl32_$2
HTAB O3 Cl10
HTAB O3 Cl14_$1
HTAB O4 F6
HTAB O4 Cl27_$2
HTAB O5 Cl9
HTAB O5 F5
HTAB O5 Cl6_$3
HTAB O6 Cl25_$4
HTAB O6 Cl18
HTAB O6 Cl19
HTAB O7 Cl7_$3
HTAB O7 Cl31_$4
HTAB O8 Cl21_$4
HTAB O8 F6
HTAB O8 Cl7_$3
CONN 8 Gd1
BOND
LIST 6
MORE -1
BOND $H
fmap 2
acta
OMIT -1 -4 2
OMIT -1 0 1
OMIT 0 2 6
OMIT 1 -1 1
OMIT 2 -4 1
WGHT 0.0393 29.113
FVAR 0.219
REM <olex2.extras>
REM <HklSrc "%.\\rudi002.hkl">
REM </olex2.extras>

Gd1   7     0.663149  0.065236  0.728335  11.00000  0.01366  0.01044 =
 0.00843  0.00154 -0.00239 -0.00255
O1    4     0.597652  0.137170  0.643483  11.00000  0.03719  0.03267 =
 0.01992  0.01067 -0.01628 -0.01786
AFIX 7
H1a   2     0.532982  0.168458  0.660798  11.00000 -1.50000
H1b   2     0.597817  0.091453  0.616601  11.00000 -1.50000
AFIX 0
O2    4     0.584573  0.232625  0.767985  11.00000  0.10143  0.01683 =
 0.02752  0.00502 -0.02665 -0.00267
AFIX 7
H2a   2     0.535545  0.257222  0.750852  11.00000 -1.50000
H2b   2     0.629153  0.266254  0.753052  11.00000 -1.50000
AFIX 0
O3    4     0.485382  0.075857  0.763685  11.00000  0.02920  0.17357 =
 0.01848  0.02418 -0.00935 -0.05795
AFIX 7
H3a   2     0.447155  0.067868  0.803091  11.00000 -1.50000
H3b   2     0.442983  0.088644  0.740370  11.00000 -1.50000
AFIX 0
O4    4     0.778521  0.152750  0.670031  11.00000  0.05402  0.13867 =
 0.04101  0.04652 -0.02214 -0.07329
AFIX 7
H4a   2     0.797097  0.158597  0.704750  11.00000 -1.50000
H4b   2     0.813007  0.184494  0.640961  11.00000 -1.50000
AFIX 0
O5    4     0.629799  0.080010  0.844530  11.00000  0.08752  0.01657 =
 0.01730 -0.00076 -0.02951  0.00436
AFIX 7
H5a   2     0.622453  0.140240  0.857418  11.00000 -1.50000
H5b   2     0.683993  0.046639  0.854148  11.00000 -1.50000
AFIX 0
O6    4     0.741234 -0.046939  0.632612  11.00000  0.07192  0.02575 =
 0.02199 -0.00690 -0.01550  0.00349
AFIX 7
H6a   2     0.761076 -0.110192  0.630975  11.00000 -1.50000
H6b   2     0.756220 -0.033811  0.591454  11.00000 -1.50000
AFIX 0
O7    4     0.661538 -0.092757  0.764147  11.00000  0.09835  0.02759 =
 0.04062  0.01179 -0.01532 -0.02376
AFIX 7
H7a   2     0.715820 -0.141528  0.772703  11.00000 -1.50000
H7b   2     0.605669 -0.121728  0.773113  11.00000 -1.50000
AFIX 0
O8    4     0.827599 -0.007384  0.739563  11.00000  0.05162  0.03241 =
 0.12400 -0.01069 -0.06888  0.01410
AFIX 7
H8a   2     0.840048  0.028845  0.768342  11.00000 -1.50000
H8b   2     0.828276 -0.063480  0.758031  11.00000 -1.50000
AFIX 0

Cl1   6    -0.049788  0.169529  1.091048  11.00000  0.01850  0.11840 =
 0.02939 -0.00481  0.00466 -0.01526
Cl2   6    -0.005238  0.400726  1.103701  11.00000  0.04797  0.06621 =
 0.02092 -0.00782 -0.00495  0.04003
Cl3   6     0.167993  0.430736  0.946832  11.00000  0.10195  0.03105 =
 0.02034  0.00504 -0.00967  0.02783
Cl4   6     0.232419  0.214671  0.841330  11.00000  0.03865  0.05179 =
 0.00833  0.00018 -0.01079  0.01231
Cl5   6     0.097853  0.053068  0.930959  11.00000  0.03179  0.10579 =
 0.03106 -0.01917 -0.00160 -0.03220
Cl6   6     0.197731 -0.022017  1.071766  11.00000  0.04542  0.03926 =
 0.02815  0.01059  0.00525 -0.01270
Cl7   6     0.128764  0.204188  1.180759  11.00000  0.03108  0.05603 =
 0.00653  0.00562 -0.00233  0.00447
Cl8   6     0.266888  0.369551  1.088029  11.00000  0.05479  0.04583 =
 0.02026 -0.01125 -0.00528 -0.01187
Cl9   6     0.418980  0.252232  0.923099  11.00000  0.03460  0.03371 =
 0.01696 -0.00170  0.00266 -0.01204
Cl10  6     0.376293  0.009643  0.912080  11.00000  0.02070  0.02177 =
 0.01565  0.00083 -0.00157  0.00141
Cl11  6     0.394042  0.106051  1.065349  11.00000  0.01957  0.05118 =
 0.01693  0.00731 -0.01050  0.00595
C1    1     0.094899  0.250549  0.984678  11.00000  0.02343  0.05458 =
 0.01179 -0.00119 -0.00632  0.01328
AFIX 153
H1    2     0.028081  0.283198  0.966612  11.00000 -1.20000
AFIX 0
B1    3     0.073074  0.183953  1.052642  11.00000  0.01358  0.05939 =
 0.01829 -0.00274 -0.00253  0.00009
B2    3     0.095163  0.301617  1.057545  11.00000  0.02183  0.04745 =
 0.01043 -0.00103 -0.00481  0.01738
B3    3     0.181929  0.316485  0.979719  11.00000  0.03868  0.02790 =
 0.01093 -0.00254 -0.00576  0.01542
B4    3     0.213820  0.208622  0.926996  11.00000  0.01941  0.03797 =
 0.00782  0.00132 -0.00566  0.00773
B5    3     0.146837  0.125839  0.971028  11.00000  0.01697  0.05273 =
 0.01568 -0.00216 -0.00032 -0.00327
B6    3     0.192051  0.094332  1.040342  11.00000  0.01736  0.03293 =
 0.01573  0.00385  0.00127 -0.00514
B7    3     0.159604  0.203528  1.093150  11.00000  0.01763  0.03805 =
 0.00717  0.00261 -0.00180  0.00148
B8    3     0.226563  0.286060  1.048676  11.00000  0.02519  0.03030 =
 0.00868  0.00248 -0.00567  0.00597
B9    3     0.300221  0.227163  0.967487  11.00000  0.02514  0.02390 =
 0.00742  0.00380 -0.00521  0.00121
B10   3     0.278913  0.109354  0.962078  11.00000  0.01479  0.02879 =
 0.01182  0.00347 -0.00373 -0.00188
B11   3     0.286458  0.157773  1.037560  11.00000  0.01541  0.03259 =
 0.00750  0.00347 -0.00074 -0.00165

Cl12  6     0.690971  0.328896  0.423361  11.00000  0.02284  0.01681 =
 0.02673 -0.00853 -0.00137 -0.00695
Cl13  6     0.537701  0.174615  0.504199  11.00000  0.01249  0.02244 =
 0.01194  0.00072  0.00267 -0.00003
Cl14  6     0.540415  0.001880  0.380630  11.00000  0.01514  0.01517 =
 0.02708  0.00504 -0.00560 -0.00891
Cl15  6     0.689727  0.057076  0.225326  11.00000  0.03506  0.02589 =
 0.01437  0.00126 -0.00981 -0.01236
Cl16  6     0.786524  0.255021  0.251551  11.00000  0.03551  0.02095 =
 0.02100  0.00655  0.00501 -0.01207
Cl17  6     0.961842  0.178365  0.351603  11.00000  0.01417  0.03751 =
 0.04158 -0.01341  0.00215 -0.01516
Cl18  6     0.805539  0.124016  0.512407  11.00000  0.02186  0.04776 =
 0.01754 -0.01096 -0.00721 -0.00344
Cl19  6     0.706878 -0.079157  0.485481  11.00000  0.02183  0.02349 =
 0.01654  0.00837 -0.00234 -0.00204
Cl20  6     0.803041 -0.154980  0.309579  11.00000  0.02457  0.01223 =
 0.02519 -0.00386 -0.00090 -0.00385
Cl21  6     0.961669  0.004193  0.224294  11.00000  0.01838  0.02812 =
 0.01614 -0.00639  0.00892 -0.00643
Cl22  6     0.967680 -0.073615  0.389945  11.00000  0.01615  0.03584 =
 0.03269 -0.00574 -0.00606  0.00790
C2    1     0.655822  0.158579  0.358016  11.00000  0.01495  0.01130 =
 0.01276  0.00263  0.00003 -0.00638
AFIX 153
H2    2     0.585786  0.210530  0.351454  11.00000 -1.20000
AFIX 0
B12   3     0.727098  0.204806  0.396287  11.00000  0.00865  0.01603 =
 0.01366 -0.00498  0.00364 -0.00388
B13   3     0.649967  0.127161  0.436430  11.00000  0.00921  0.01525 =
 0.01229  0.00069  0.00030 -0.00265
B14   3     0.650393  0.042124  0.374636  11.00000  0.00902  0.01363 =
 0.01461  0.00092  0.00130 -0.00601
B15   3     0.726556  0.067205  0.296445  11.00000  0.01655  0.01516 =
 0.01145 -0.00289  0.00342 -0.00906
B16   3     0.773787  0.167819  0.309519  11.00000  0.01653  0.01838 =
 0.01033 -0.00172  0.00481 -0.00935
B17   3     0.855099  0.131035  0.359299  11.00000  0.00702  0.01962 =
 0.01543 -0.00517  0.00456 -0.00494
B18   3     0.778121  0.106100  0.437680  11.00000  0.00758  0.02199 =
 0.01502 -0.00497  0.00096 -0.00259
B19   3     0.730215  0.005081  0.425231  11.00000  0.01170  0.01904 =
 0.00817  0.00007  0.00220 -0.00257
B20   3     0.778429 -0.031989  0.338451  11.00000  0.01441  0.01428 =
 0.01032 -0.00213  0.00146 -0.00409
B21   3     0.855427  0.046220  0.297629  11.00000  0.01257  0.01829 =
 0.01482 -0.00314  0.00349 -0.00525
B22   3     0.858086  0.007861  0.377180  11.00000  0.01066  0.02020 =
 0.01256 -0.00306  0.00281 -0.00344

Cl23  6     1.118814  0.604643  0.513461  11.00000  0.02383  0.02396 =
 0.02408 -0.01222 -0.00841  0.00236
Cl24  6     1.145091  0.348745  0.507656  11.00000  0.01706  0.02947 =
 0.02111  0.01067 -0.00344 -0.00889
Cl25  6     1.138093  0.274794  0.350935  11.00000  0.01936  0.01606 =
 0.03476 -0.00175 -0.00725 -0.01025
Cl26  6     1.106928  0.482217  0.258921  11.00000  0.03776  0.03024 =
 0.02637  0.00292 -0.02038 -0.01054
Cl27  6     1.093178  0.685420  0.360133  11.00000  0.04764  0.01057 =
 0.04960  0.00479 -0.03204 -0.00113
Cl28  6     1.350879  0.648326  0.386239  11.00000  0.04417  0.01523 =
 0.04120  0.00678 -0.02454 -0.01869
Cl29  6     1.383568  0.433451  0.481482  11.00000  0.02042  0.02557 =
 0.02351  0.00536 -0.01205 -0.00669
Cl30  6     1.388287  0.221912  0.378459  11.00000  0.01411  0.00927 =
 0.04012  0.00312 -0.00599 -0.00091
Cl31  6     1.370953  0.308049  0.220742  11.00000  0.03287  0.02703 =
 0.01834 -0.00858  0.00229 -0.01417
Cl32  6     1.340792  0.570434  0.225787  11.00000  0.06071  0.04725 =
 0.02558  0.02195 -0.02031 -0.03943
Cl33  6     1.515210  0.409741  0.304239  11.00000  0.01722  0.03623 =
 0.02844  0.00193  0.00098 -0.01574
C3    1     1.130290  0.477967  0.396087  11.00000  0.01574  0.01297 =
 0.01894 -0.00226 -0.00779 -0.00155
AFIX 153
H3    2     1.044630  0.492796  0.416837  11.00000 -1.20000
AFIX 0
B23   3     1.190986  0.529776  0.439450  11.00000  0.02132  0.00844 =
 0.02029  0.00109 -0.01082 -0.00003
B24   3     1.203285  0.402408  0.437023  11.00000  0.01446  0.00934 =
 0.01720  0.00068 -0.00394 -0.00262
B25   3     1.199760  0.365508  0.357401  11.00000  0.01393  0.00718 =
 0.02130 -0.00206 -0.00559  0.00029
B26   3     1.183841  0.469072  0.310673  11.00000  0.02265  0.01398 =
 0.01850  0.00240 -0.00808 -0.00605
B27   3     1.178886  0.570315  0.361655  11.00000  0.02938  0.00961 =
 0.02574  0.00167 -0.01352 -0.00617
B28   3     1.298353  0.550387  0.376848  11.00000  0.02633  0.01157 =
 0.02182  0.00168 -0.01038 -0.00861
B29   3     1.314891  0.445473  0.424040  11.00000  0.01367  0.00982 =
 0.01696  0.00280 -0.00371 -0.00316
B30   3     1.319213  0.343630  0.373448  11.00000  0.01307  0.00739 =
 0.01838  0.00185 -0.00373 -0.00373
B31   3     1.308379  0.384841  0.295345  11.00000  0.02336  0.01221 =
 0.01549  0.00103 -0.00439 -0.00864
B32   3     1.294361  0.512624  0.298231  11.00000  0.02843  0.01257 =
 0.02024  0.00383 -0.00983 -0.01061
B33   3     1.379250  0.434572  0.336300  11.00000  0.01805  0.01544 =
 0.01946  0.00288 -0.00540 -0.00908

F1    5     0.404391  0.252700  0.654302  11.00000  0.03443  0.05813 =
 0.10675 -0.02649  0.00027  0.01086
F2    5     0.391931  0.349395  0.764020  11.00000  0.05216  0.13439 =
 0.08777  0.03162 -0.04997 -0.02629
C4    1     0.329018  0.337578  0.675968  11.00000  0.02183  0.03307 =
 0.03583 -0.00314  0.00596 -0.00631
C5    1     0.321855  0.387024  0.732731  11.00000  0.02305  0.05274 =
 0.03581  0.01141 -0.01296 -0.01128
C6    1     0.246399  0.470300  0.757578  11.00000  0.05293  0.05053 =
 0.02644 -0.00941 -0.01114 -0.02050
AFIX 43
H6    2     0.241218  0.503627  0.797437  11.00000 -1.20000
AFIX 0
C7    1     0.176919  0.506032  0.723870  11.00000  0.04886  0.02902 =
 0.05213  0.00020 -0.01781 -0.00589
AFIX 43
H7    2     0.123728  0.564697  0.740162  11.00000 -1.20000
AFIX 0
C8    1     0.185524  0.455737  0.666371  11.00000  0.06026  0.04456 =
 0.04290  0.01936 -0.02967 -0.01638
AFIX 43
H8    2     0.138068  0.480243  0.643068  11.00000 -1.20000
AFIX 0
C9    1     0.261551  0.371088  0.642603  11.00000  0.04694  0.05229 =
 0.01989  0.00174 -0.00784 -0.02231
AFIX 43
H9    2     0.266865  0.336368  0.603242  11.00000 -1.20000
AFIX 0

F3    5     0.390810  0.492184  0.861056  11.00000  0.16040  0.09917 =
 0.05486  0.00239 -0.02815 -0.08492
F4    5     0.522468  0.483767  0.926464  11.00000  0.10443  0.07002 =
 0.03882  0.00688 -0.01280  0.01086
C10   1     0.392178  0.576381  0.888900  11.00000  0.08245  0.06671 =
 0.03087  0.01046 -0.01534 -0.04973
C11   1     0.461681  0.572581  0.921777  11.00000  0.05407  0.04611 =
 0.02300  0.01381 -0.00129 -0.00327
C12   1     0.466426  0.655256  0.950688  11.00000  0.04053  0.06716 =
 0.02260  0.00141 -0.00639 -0.01754
AFIX 43
H12   2     0.514004  0.652537  0.974219  11.00000 -1.20000
AFIX 0
C13   1     0.401642  0.742108  0.945276  11.00000  0.06680  0.04864 =
 0.04020  0.01113 -0.00719 -0.03099
AFIX 43
H13   2     0.405087  0.800400  0.964629  11.00000 -1.20000
AFIX 0
C14   1     0.332086  0.746421  0.912515  11.00000  0.06591  0.06488 =
 0.05784  0.02851 -0.02351 -0.00927
AFIX 43
H14   2     0.286961  0.807228  0.909346  11.00000 -1.20000
AFIX 0
C15   1     0.327673  0.662250  0.884110  11.00000  0.05846  0.09901 =
 0.05457  0.02094 -0.03478 -0.02134
AFIX 43
H15   2     0.279400  0.664493  0.861186  11.00000 -1.20000
AFIX 0

F5    5     0.673754  0.265913  0.890092  11.00000  0.05791  0.05977 =
 0.05260 -0.01380 -0.00120 -0.03408
F6    5     0.831532  0.181232  0.785846  11.00000  0.06750  0.03507 =
 0.03808 -0.01421 -0.01903 -0.00128
C16   1     0.765433  0.288364  0.880788  11.00000  0.04714  0.03131 =
 0.02842 -0.00008 -0.00553 -0.01615
C17   1     0.846176  0.245296  0.826863  11.00000  0.05605  0.01713 =
 0.02812 -0.00198 -0.01571  0.00165
C18   1     0.938455  0.266088  0.813808  11.00000  0.03845  0.03530 =
 0.03312 -0.00291 -0.00111  0.00852
AFIX 43
H18   2     0.994570  0.235660  0.775999  11.00000 -1.20000
AFIX 0
C19   1     0.948976  0.332915  0.857019  11.00000  0.03458  0.03542 =
 0.04589  0.01146 -0.01235 -0.00127
AFIX 43
H19   2     1.012452  0.348863  0.848412  11.00000 -1.20000
AFIX 0
C20   1     0.867613  0.375672  0.912005  11.00000  0.04904  0.03008 =
 0.03859 -0.00433 -0.01465 -0.01097
AFIX 43
H20   2     0.875181  0.420500  0.941642  11.00000 -1.20000
AFIX 0
C21   1     0.774434  0.353359  0.924222  11.00000  0.05214  0.04574 =
 0.02660 -0.01183  0.00510 -0.01753
AFIX 43
H21   2     0.717817  0.382650  0.962066  11.00000 -1.20000
AFIX 0
HKLF 4

END
